# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ru-p-CHO
_database_code_depnum_ccdc_archive 'CCDC 2321694'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 O14 Ru2, 2(C4 H8 O)'
_chemical_formula_sum            'C48 H52 O16 Ru2'
_chemical_formula_weight         1087.03
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Brown needle'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1030(3)
_cell_length_b                   11.3908(4)
_cell_length_c                   11.9634(5)
_cell_angle_alpha                63.205(4)
_cell_angle_beta                 71.840(3)
_cell_angle_gamma                71.697(3)
_cell_volume                     1143.02(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13140
_cell_measurement_temperature    102
_cell_measurement_theta_max      30.9940
_cell_measurement_theta_min      2.1650
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56659
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17717
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.607
_diffrn_ambient_temperature      102
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  36.00   0.50    2.26    --    4.13 -99.00-117.00   92
  2  ω    -11.00  15.00   0.50    2.26    --    4.13 -99.00 -60.00   52
  3  ω      4.00  30.00   0.50    2.26    --    4.13 -99.00 -30.00   52
  4  ω     -6.00  34.00   0.50    2.26    --    4.13 -99.00  60.00   80
  5  ω     -1.00  35.00   0.50    2.26    --    4.13 -99.00 120.00   72
  6  ω    -68.00  18.00   0.50    2.26    --    4.13 -57.00 150.00  172
  7  ω    -27.00  14.00   0.50    2.26    --    4.13 -38.00 -90.00   82
  8  ω    -64.00 -20.00   0.50    2.26    --   -3.81 -77.00 -60.00   88
  9  ω    -16.00  18.00   0.50    2.26    --   -3.81 -77.00 -60.00   68
 10  ω     -8.00  58.00   0.50    2.26    --   -3.81  19.00 120.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0183640000
_diffrn_orient_matrix_UB_12      -0.0711224000
_diffrn_orient_matrix_UB_13      0.0286528000
_diffrn_orient_matrix_UB_21      -0.0008294000
_diffrn_orient_matrix_UB_22      -0.0036205000
_diffrn_orient_matrix_UB_23      -0.0574264000
_diffrn_orient_matrix_UB_31      0.0732117000
_diffrn_orient_matrix_UB_32      0.0027635000
_diffrn_orient_matrix_UB_33      -0.0218679000
_diffrn_oxdiff_digest_frames     
;
01f0c5f69b8e8e54154674dcc8802ab9a9000268959
;
_diffrn_oxdiff_digest_hkl        
;
01342cea8998673802644e3d9decc4c396056b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4679
_reflns_number_total             5149
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.067
_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)+(0.0312P)²+0.5537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.44197(2) 0.42527(2) 0.58709(2) 0.01365(6) Uani 1 1 d . . . . .
O1 O 0.30340(13) 0.45096(12) 0.47971(11) 0.0164(2) Uani 1 1 d . . . . .
O2 O 0.41609(13) 0.60083(13) 0.30692(11) 0.0174(3) Uani 1 1 d . . . . .
O3 O -0.09474(17) 0.67406(18) -0.02233(14) 0.0396(4) Uani 1 1 d . . . . .
O4 O 0.57362(13) 0.27161(12) 0.53506(12) 0.0176(3) Uani 1 1 d . . . . .
O5 O 0.68800(13) 0.41810(12) 0.36103(12) 0.0169(2) Uani 1 1 d . . . . .
O6 O 1.08603(16) -0.26236(15) 0.42387(15) 0.0345(3) Uani 1 1 d . . . . .
O7 O 0.32586(13) 0.25646(13) 0.75420(12) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.31810(18) 0.53364(17) 0.36393(16) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.21270(18) 0.55168(18) 0.29078(16) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.10611(19) 0.47739(18) 0.35065(17) 0.0188(4) Uani 1 1 d . . . . .
H3 H 0.101988 0.414629 0.436786 0.023 Uiso 1 1 calc R . . . .
C4 C 0.00592(19) 0.49507(19) 0.28446(18) 0.0208(4) Uani 1 1 d . . . . .
H4 H -0.067680 0.445235 0.325595 0.025 Uiso 1 1 calc R . . . .
C5 C 0.01302(19) 0.58568(19) 0.15793(17) 0.0208(4) Uani 1 1 d . . . . .
C6 C -0.0939(2) 0.6011(2) 0.08842(19) 0.0256(4) Uani 1 1 d . . . . .
H6 H -0.166390 0.550238 0.134014 0.031 Uiso 1 1 calc R . . . .
C7 C 0.1195(2) 0.6611(2) 0.09789(18) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.123568 0.723810 0.011733 0.030 Uiso 1 1 calc R . . . .
C8 C 0.21891(19) 0.6443(2) 0.16410(18) 0.0220(4) Uani 1 1 d . . . . .
H8 H 0.291247 0.695621 0.123624 0.026 Uiso 1 1 calc R . . . .
C9 C 0.67064(18) 0.29968(18) 0.43545(16) 0.0165(3) Uani 1 1 d . . . . .
C10 C 0.77185(19) 0.18481(18) 0.40678(17) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.7628(2) 0.05272(19) 0.49480(19) 0.0233(4) Uani 1 1 d . . . . .
H11 H 0.688818 0.037635 0.568764 0.028 Uiso 1 1 calc R . . . .
C12 C 0.8608(2) -0.0551(2) 0.47429(19) 0.0243(4) Uani 1 1 d . . . . .
H12 H 0.854867 -0.144043 0.534457 0.029 Uiso 1 1 calc R . . . .
C13 C 0.9686(2) -0.0332(2) 0.36513(19) 0.0235(4) Uani 1 1 d . . . . .
C14 C 1.0790(2) -0.1480(2) 0.3473(2) 0.0288(4) Uani 1 1 d . . . . .
H14 H 1.148803 -0.130394 0.270340 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9755(2) 0.0968(2) 0.27595(19) 0.0251(4) Uani 1 1 d . . . . .
H15 H 1.047480 0.111308 0.200492 0.030 Uiso 1 1 calc R . . . .
C16 C 0.8779(2) 0.20566(19) 0.29653(18) 0.0226(4) Uani 1 1 d . . . . .
H16 H 0.883348 0.294376 0.235417 0.027 Uiso 1 1 calc R . . . .
C17 C 0.2637(2) 0.1824(2) 0.7181(2) 0.0302(4) Uani 1 1 d . . . . .
H17A H 0.333396 0.149874 0.653754 0.036 Uiso 1 1 calc R . . . .
H17B H 0.178454 0.239975 0.681963 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2237(3) 0.0648(2) 0.8411(2) 0.0404(6) Uani 1 1 d . . . . .
H18A H 0.242004 -0.017268 0.824799 0.048 Uiso 1 1 calc R . . . .
H18B H 0.121994 0.085545 0.880618 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3199(3) 0.0467(2) 0.9274(2) 0.0401(6) Uani 1 1 d . . . . .
H19A H 0.262349 0.060682 1.005802 0.048 Uiso 1 1 calc R . . . .
H19B H 0.381008 -0.044389 0.952090 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4095(2) 0.1535(2) 0.8461(2) 0.0325(5) Uani 1 1 d . . . . .
H20A H 0.427400 0.190424 0.899495 0.039 Uiso 1 1 calc R . . . .
H20B H 0.502006 0.115463 0.802329 0.039 Uiso 1 1 calc R . . . .
O8 O -0.4354(2) 0.88001(19) -0.25203(18) 0.0494(5) Uani 1 1 d . . . . .
C21 C -0.3435(3) 0.7872(3) -0.1693(2) 0.0437(6) Uani 1 1 d . . . . .
H21A H -0.334183 0.825548 -0.113160 0.052 Uiso 1 1 calc R . . . .
H21B H -0.247869 0.763618 -0.218819 0.052 Uiso 1 1 calc R . . . .
C22 C -0.4092(3) 0.6636(3) -0.0902(2) 0.0459(6) Uani 1 1 d . . . . .
H22A H -0.459179 0.661749 -0.004090 0.055 Uiso 1 1 calc R . . . .
H22B H -0.335940 0.580106 -0.081406 0.055 Uiso 1 1 calc R . . . .
C23 C -0.5149(3) 0.6809(3) -0.1687(3) 0.0444(6) Uani 1 1 d . . . . .
H23A H -0.498300 0.600003 -0.186515 0.053 Uiso 1 1 calc R . . . .
H23B H -0.614578 0.698942 -0.123474 0.053 Uiso 1 1 calc R . . . .
C24 C -0.4824(3) 0.8001(3) -0.2899(3) 0.0504(7) Uani 1 1 d . . . . .
H24A H -0.406932 0.771317 -0.353846 0.060 Uiso 1 1 calc R . . . .
H24B H -0.568435 0.850846 -0.326899 0.060 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2689(3) 2_666 ?
Ru1 O1 2.0543(12) . ?
Ru1 O2 2.0684(12) 2_666 ?
Ru1 O4 2.0552(12) . ?
Ru1 O5 2.0765(12) 2_666 ?
Ru1 O7 2.3578(12) . ?
O1 C1 1.269(2) . ?
O2 C1 1.271(2) . ?
O3 C6 1.207(2) . ?
O4 C9 1.268(2) . ?
O5 C9 1.269(2) . ?
O6 C14 1.203(3) . ?
O7 C17 1.458(2) . ?
O7 C20 1.447(2) . ?
C1 C2 1.491(2) . ?
C2 C3 1.391(2) . ?
C2 C8 1.398(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 C6 1.482(3) . ?
C5 C7 1.398(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.490(2) . ?
C10 C11 1.407(3) . ?
C10 C16 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 C14 1.479(3) . ?
C13 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.536(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O8 C21 1.405(3) . ?
O8 C24 1.426(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.545(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.504(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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 173.70(3) 2_666 . ?
O1 Ru1 Ru1 89.12(3) . 2_666 ?
O1 Ru1 O2 179.18(5) . 2_666 ?
O1 Ru1 O4 90.17(5) . . ?
O1 Ru1 O5 90.52(5) . 2_666 ?
O1 Ru1 O7 87.36(5) . . ?
O2 Ru1 Ru1 90.30(3) 2_666 2_666 ?
O2 Ru1 O5 90.07(5) 2_666 2_666 ?
O2 Ru1 O7 93.16(5) 2_666 . ?
O4 Ru1 Ru1 89.77(3) . 2_666 ?
O4 Ru1 O2 89.24(5) . 2_666 ?
O4 Ru1 O5 179.01(4) . 2_666 ?
O4 Ru1 O7 85.01(5) . . ?
O5 Ru1 Ru1 89.52(3) 2_666 2_666 ?
O5 Ru1 O7 95.73(5) 2_666 . ?
C1 O1 Ru1 118.98(11) . . ?
C1 O2 Ru1 117.03(11) . 2_666 ?
C9 O4 Ru1 118.58(11) . . ?
C9 O5 Ru1 117.70(11) . 2_666 ?
C17 O7 Ru1 117.11(11) . . ?
C20 O7 Ru1 116.06(11) . . ?
C20 O7 C17 104.49(15) . . ?
O1 C1 O2 124.54(16) . . ?
O1 C1 C2 117.08(15) . . ?
O2 C1 C2 118.38(15) . . ?
C3 C2 C1 119.33(15) . . ?
C3 C2 C8 120.20(16) . . ?
C8 C2 C1 120.46(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.89(16) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.05(17) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.06(17) . . ?
C4 C5 C7 120.12(17) . . ?
C7 C5 C6 120.82(17) . . ?
O3 C6 C5 124.24(18) . . ?
O3 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C5 C7 H7 120.1 . . ?
C8 C7 C5 119.89(17) . . ?
C8 C7 H7 120.1 . . ?
C2 C8 H8 120.1 . . ?
C7 C8 C2 119.83(17) . . ?
C7 C8 H8 120.1 . . ?
O4 C9 O5 124.29(16) . . ?
O4 C9 C10 117.12(15) . . ?
O5 C9 C10 118.57(15) . . ?
C11 C10 C9 119.27(16) . . ?
C16 C10 C9 121.34(16) . . ?
C16 C10 C11 119.36(17) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.36(18) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.89(18) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.85(18) . . ?
C15 C13 C12 120.01(18) . . ?
C15 C13 C14 120.09(18) . . ?
O6 C14 C13 124.22(19) . . ?
O6 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C13 C15 H15 119.8 . . ?
C16 C15 C13 120.34(18) . . ?
C16 C15 H15 119.8 . . ?
C10 C16 H16 120.0 . . ?
C15 C16 C10 120.00(17) . . ?
C15 C16 H16 120.0 . . ?
O7 C17 H17A 110.7 . . ?
O7 C17 H17B 110.7 . . ?
O7 C17 C18 105.31(17) . . ?
H17A C17 H17B 108.8 . . ?
C18 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
C17 C18 C19 104.27(18) . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 C18 104.63(18) . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
O7 C20 C19 104.99(17) . . ?
O7 C20 H20A 110.7 . . ?
O7 C20 H20B 110.7 . . ?
C19 C20 H20A 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C21 O8 C24 104.5(2) . . ?
O8 C21 H21A 110.4 . . ?
O8 C21 H21B 110.4 . . ?
O8 C21 C22 106.51(19) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C21 C22 C23 103.1(2) . . ?
H22A C22 H22B 109.1 . . ?
C23 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C22 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 C22 103.05(19) . . ?
C24 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
O8 C24 C23 104.8(2) . . ?
O8 C24 H24A 110.8 . . ?
O8 C24 H24B 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?

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 1.9(2) . . . . ?
Ru1 O1 C1 C2 -178.39(11) . . . . ?
Ru1 O2 C1 O1 -1.2(2) 2_666 . . . ?
Ru1 O2 C1 C2 179.10(11) 2_666 . . . ?
Ru1 O4 C9 O5 -3.8(2) . . . . ?
Ru1 O4 C9 C10 174.88(11) . . . . ?
Ru1 O5 C9 O4 4.5(2) 2_666 . . . ?
Ru1 O5 C9 C10 -174.10(11) 2_666 . . . ?
Ru1 O7 C17 C18 169.11(13) . . . . ?
Ru1 O7 C20 C19 -170.31(14) . . . . ?
O1 C1 C2 C3 -0.9(2) . . . . ?
O1 C1 C2 C8 177.80(17) . . . . ?
O2 C1 C2 C3 178.88(16) . . . . ?
O2 C1 C2 C8 -2.5(3) . . . . ?
O4 C9 C10 C11 -5.0(2) . . . . ?
O4 C9 C10 C16 177.01(16) . . . . ?
O5 C9 C10 C11 173.78(16) . . . . ?
O5 C9 C10 C16 -4.3(3) . . . . ?
O7 C17 C18 C19 -22.7(2) . . . . ?
C1 C2 C3 C4 178.79(17) . . . . ?
C1 C2 C8 C7 -179.26(17) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C2 C8 C7 -0.6(3) . . . . ?
C3 C4 C5 C6 178.93(18) . . . . ?
C3 C4 C5 C7 -1.3(3) . . . . ?
C4 C5 C6 O3 -177.9(2) . . . . ?
C4 C5 C7 C8 0.8(3) . . . . ?
C5 C7 C8 C2 0.2(3) . . . . ?
C6 C5 C7 C8 -179.43(19) . . . . ?
C7 C5 C6 O3 2.3(3) . . . . ?
C8 C2 C3 C4 0.1(3) . . . . ?
C9 C10 C11 C12 -175.95(17) . . . . ?
C9 C10 C16 C15 176.39(17) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C10 C16 C15 -1.6(3) . . . . ?
C11 C12 C13 C14 176.10(19) . . . . ?
C11 C12 C13 C15 -1.3(3) . . . . ?
C12 C13 C14 O6 -2.5(3) . . . . ?
C12 C13 C15 C16 1.8(3) . . . . ?
C13 C15 C16 C10 -0.3(3) . . . . ?
C14 C13 C15 C16 -175.62(18) . . . . ?
C15 C13 C14 O6 174.9(2) . . . . ?
C16 C10 C11 C12 2.1(3) . . . . ?
C17 O7 C20 C19 -39.7(2) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C19 C20 O7 24.7(2) . . . . ?
C20 O7 C17 C18 39.2(2) . . . . ?
O8 C21 C22 C23 18.3(3) . . . . ?
C21 O8 C24 C23 43.5(3) . . . . ?
C21 C22 C23 C24 7.4(3) . . . . ?
C22 C23 C24 O8 -30.5(3) . . . . ?
C24 O8 C21 C22 -38.5(3) . . . . ?

_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 1.504
_oxdiff_exptl_absorpt_empirical_full_min 0.703
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Hete-Ru-p-CHO
_database_code_depnum_ccdc_archive 'CCDC 2321695'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 F12 O12 Ru2'
_chemical_formula_sum            'C42 H32 F12 O12 Ru2'
_chemical_formula_weight         1158.81
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2598(5)
_cell_length_b                   10.9329(8)
_cell_length_c                   11.6726(8)
_cell_angle_alpha                63.049(7)
_cell_angle_beta                 86.323(5)
_cell_angle_gamma                84.182(5)
_cell_volume                     1047.71(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    102
_cell_measurement_theta_max      29.5210
_cell_measurement_theta_min      1.9450
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81368
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.614
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      102.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  80.00   0.50    1.82    --   17.03  57.00-180.00   52
  2  ω    -13.00  45.00   0.50    1.82    --   17.03  57.00-180.00  116
  3  ω     46.00  88.00   0.50    1.82    --   17.03  57.00 120.00   84
  4  ω     -1.00  27.00   0.50    1.82    --   17.03  57.00 120.00   56
  5  ω    -48.00  61.00   0.50    1.82    --  -16.56  57.00  30.00  218
  6  ω    -63.00 -35.00   0.50    1.82    --  -16.56 106.00  41.00   56
  7  ω   -107.00 -49.00   0.50    1.82    --  -16.56-179.00-150.00  116
  8  ω    -61.00  48.00   0.50    1.82    --   17.03 -57.00-150.00  218
  9  ω      3.00  71.00   0.50    1.82    --   17.03-106.00 -57.00  136
 10  ω    -60.00  48.00   0.50    1.82    --   17.03 -57.00 120.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4040
_reflns_number_total             5043
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.034
_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)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57872(2) 0.40976(2) 0.50927(2) 0.01793(8) Uani 1 1 d . . . . .
F1 F 0.5892(2) 0.14651(17) 0.94083(18) 0.0391(5) Uani 1 1 d . . . . .
F2 F 0.40113(19) 0.29120(17) 0.88337(15) 0.0315(4) Uani 1 1 d . . . . .
F3 F 0.4476(2) 0.16867(18) 1.08383(16) 0.0397(5) Uani 1 1 d . . . . .
F4 F 0.6604(2) 0.77262(18) 0.68533(18) 0.0454(5) Uani 1 1 d . . . . .
F5 F 0.8051(2) 0.63769(19) 0.63424(16) 0.0408(5) Uani 1 1 d . . . . .
F6 F 0.8822(2) 0.7289(2) 0.74466(17) 0.0476(5) Uani 1 1 d . . . . .
O1 O 0.4212(2) 0.27891(18) 0.60684(17) 0.0199(4) Uani 1 1 d . . . . .
O2 O 0.2639(2) 0.45616(18) 0.58905(17) 0.0203(4) Uani 1 1 d . . . . .
O3 O -0.0854(3) -0.1882(2) 0.9618(2) 0.0394(6) Uani 1 1 d . . . . .
O4 O 0.6458(2) 0.38902(18) 0.68261(17) 0.0209(4) Uani 1 1 d . . . . .
O5 O 0.4911(2) 0.56882(18) 0.66450(16) 0.0196(4) Uani 1 1 d . . . . .
O6 O 0.7375(2) 0.21981(18) 0.53636(17) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.2979(3) 0.3289(3) 0.6281(2) 0.0200(6) Uani 1 1 d . . . . .
C2 C 0.1898(3) 0.2292(3) 0.7027(2) 0.0197(6) Uani 1 1 d . . . . .
C3 C 0.2357(3) 0.0895(3) 0.7715(3) 0.0252(6) Uani 1 1 d . . . . .
H3 H 0.335774 0.059893 0.771658 0.030 Uiso 1 1 calc R . . . .
C4 C 0.1368(3) -0.0055(3) 0.8390(3) 0.0259(6) Uani 1 1 d . . . . .
H4 H 0.168605 -0.100082 0.886005 0.031 Uiso 1 1 calc R . . . .
C5 C -0.0109(3) 0.0379(3) 0.8383(3) 0.0238(6) Uani 1 1 d . . . . .
C6 C -0.1157(3) -0.0666(3) 0.9073(3) 0.0305(7) Uani 1 1 d . . . . .
H6 H -0.214807 -0.034611 0.908427 0.037 Uiso 1 1 calc R . . . .
C7 C -0.0552(3) 0.1757(3) 0.7732(3) 0.0266(6) Uani 1 1 d . . . . .
H7 H -0.155062 0.205353 0.774708 0.032 Uiso 1 1 calc R . . . .
C8 C 0.0440(3) 0.2717(3) 0.7055(3) 0.0256(6) Uani 1 1 d . . . . .
H8 H 0.012022 0.366638 0.661118 0.031 Uiso 1 1 calc R . . . .
C9 C 0.5880(3) 0.4727(3) 0.7221(3) 0.0214(6) Uani 1 1 d . . . . .
C10 C 0.6383(3) 0.4567(3) 0.8484(3) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.5979(3) 0.3488(3) 0.9651(3) 0.0241(6) Uani 1 1 d . . . . .
C12 C 0.5083(3) 0.2395(3) 0.9672(3) 0.0273(6) Uani 1 1 d . . . . .
C13 C 0.6389(3) 0.3401(3) 1.0808(3) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.608348 0.267815 1.159469 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7247(3) 0.4366(3) 1.0822(3) 0.0294(7) Uani 1 1 d . . . . .
H14 H 0.752120 0.430450 1.161814 0.035 Uiso 1 1 calc R . . . .
C15 C 0.7699(3) 0.5413(3) 0.9681(3) 0.0300(7) Uani 1 1 d . . . . .
H15 H 0.831075 0.605647 0.968902 0.036 Uiso 1 1 calc R . . . .
C16 C 0.7254(3) 0.5523(3) 0.8515(3) 0.0256(6) Uani 1 1 d . . . . .
C17 C 0.7686(4) 0.6710(3) 0.7299(3) 0.0335(7) Uani 1 1 d . . . . .
C18 C 0.8607(3) 0.2318(3) 0.4507(3) 0.0287(7) Uani 1 1 d . . . . .
H18A H 0.952394 0.203781 0.498635 0.034 Uiso 1 1 calc R . . . .
H18B H 0.864057 0.327889 0.382921 0.034 Uiso 1 1 calc R . . . .
C19 C 0.8391(4) 0.1355(3) 0.3916(3) 0.0364(7) Uani 1 1 d . . . . .
H19A H 0.834476 0.187234 0.296790 0.044 Uiso 1 1 calc R . . . .
H19B H 0.919703 0.062206 0.414249 0.044 Uiso 1 1 calc R . . . .
C20 C 0.6982(4) 0.0752(3) 0.4477(3) 0.0371(8) Uani 1 1 d . . . . .
H20A H 0.701640 -0.022327 0.464604 0.044 Uiso 1 1 calc R . . . .
H20B H 0.616521 0.127848 0.390209 0.044 Uiso 1 1 calc R . . . .
C21 C 0.6848(4) 0.0883(3) 0.5709(3) 0.0332(7) Uani 1 1 d . . . . .
H21A H 0.582515 0.085936 0.601749 0.040 Uiso 1 1 calc R . . . .
H21B H 0.744582 0.013461 0.638739 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2663(4) 2_666 ?
Ru1 O1 2.0504(18) . ?
Ru1 O2 2.0695(18) 2_666 ?
Ru1 O4 2.0610(17) . ?
Ru1 O5 2.0723(17) 2_666 ?
Ru1 O6 2.3282(18) . ?
F1 C12 1.338(3) . ?
F2 C12 1.331(3) . ?
F3 C12 1.342(3) . ?
F4 C17 1.352(4) . ?
F5 C17 1.338(3) . ?
F6 C17 1.339(3) . ?
O1 C1 1.274(3) . ?
O2 C1 1.264(3) . ?
O3 C6 1.197(4) . ?
O4 C9 1.260(3) . ?
O5 C9 1.268(3) . ?
O6 C18 1.444(3) . ?
O6 C21 1.435(3) . ?
C1 C2 1.482(4) . ?
C2 C3 1.400(4) . ?
C2 C8 1.387(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.400(4) . ?
C5 C6 1.478(4) . ?
C5 C7 1.376(4) . ?
C7 C8 1.386(4) . ?
C9 C10 1.502(4) . ?
C10 C11 1.399(4) . ?
C10 C16 1.398(4) . ?
C11 C12 1.513(4) . ?
C11 C13 1.385(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.397(4) . ?
C16 C17 1.491(4) . ?
C18 C19 1.531(4) . ?
C19 C20 1.497(4) . ?
C20 C21 1.505(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 O6 177.84(5) 2_666 . ?
O1 Ru1 Ru1 89.39(5) . 2_666 ?
O1 Ru1 O2 179.28(7) . 2_666 ?
O1 Ru1 O4 88.73(7) . . ?
O1 Ru1 O5 90.86(7) . 2_666 ?
O1 Ru1 O6 89.03(7) . . ?
O2 Ru1 Ru1 89.90(5) 2_666 2_666 ?
O2 Ru1 O5 89.26(7) 2_666 2_666 ?
O2 Ru1 O6 91.68(7) 2_666 . ?
O4 Ru1 Ru1 89.99(5) . 2_666 ?
O4 Ru1 O2 91.15(7) . 2_666 ?
O4 Ru1 O5 179.34(7) . 2_666 ?
O4 Ru1 O6 88.50(7) . . ?
O5 Ru1 Ru1 89.49(5) 2_666 2_666 ?
O5 Ru1 O6 92.01(7) 2_666 . ?
C1 O1 Ru1 118.98(16) . . ?
C1 O2 Ru1 117.71(17) . 2_666 ?
C9 O4 Ru1 117.61(17) . . ?
C9 O5 Ru1 117.35(16) . 2_666 ?
C18 O6 Ru1 121.52(16) . . ?
C21 O6 Ru1 121.10(18) . . ?
C21 O6 C18 106.4(2) . . ?
O1 C1 C2 116.7(2) . . ?
O2 C1 O1 124.0(2) . . ?
O2 C1 C2 119.3(2) . . ?
C3 C2 C1 119.4(2) . . ?
C8 C2 C1 121.3(2) . . ?
C8 C2 C3 119.3(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 119.8(3) . . ?
C4 C5 C6 118.8(3) . . ?
C7 C5 C4 119.6(3) . . ?
C7 C5 C6 121.6(3) . . ?
O3 C6 C5 125.1(3) . . ?
C5 C7 C8 120.8(3) . . ?
C7 C8 C2 119.9(3) . . ?
O4 C9 O5 125.6(2) . . ?
O4 C9 C10 117.0(2) . . ?
O5 C9 C10 117.4(2) . . ?
C11 C10 C9 121.6(2) . . ?
C16 C10 C9 120.2(2) . . ?
C16 C10 C11 118.3(2) . . ?
C10 C11 C12 120.5(2) . . ?
C13 C11 C10 120.7(3) . . ?
C13 C11 C12 118.8(2) . . ?
F1 C12 F3 106.1(2) . . ?
F1 C12 C11 111.9(2) . . ?
F2 C12 F1 107.2(2) . . ?
F2 C12 F3 107.1(2) . . ?
F2 C12 C11 112.9(2) . . ?
F3 C12 C11 111.3(2) . . ?
C11 C13 C14 120.3(3) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 C16 119.7(3) . . ?
C10 C16 C17 120.3(2) . . ?
C15 C16 C10 121.0(3) . . ?
C15 C16 C17 118.6(3) . . ?
F4 C17 C16 111.8(3) . . ?
F5 C17 F4 106.1(2) . . ?
F5 C17 F6 106.4(2) . . ?
F5 C17 C16 113.5(2) . . ?
F6 C17 F4 105.9(2) . . ?
F6 C17 C16 112.6(3) . . ?
O6 C18 C19 105.7(2) . . ?
C20 C19 C18 105.1(2) . . ?
C19 C20 C21 102.5(3) . . ?
O6 C21 C20 103.8(2) . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ru-ph
_database_code_depnum_ccdc_archive 'CCDC 2321696'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H56 N4 O10 Ru2'
_chemical_formula_sum            'C64 H56 N4 O10 Ru2'
_chemical_formula_weight         1243.26
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.5812(8)
_cell_length_b                   16.5825(6)
_cell_length_c                   8.7476(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.443(4)
_cell_angle_gamma                90
_cell_volume                     2694.48(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    102
_cell_measurement_theta_max      30.0430
_cell_measurement_theta_min      2.5070
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47575
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21859
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_temperature      102
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4870
_reflns_number_total             6042
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.049
_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)+(0.0570P)²+3.6335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.38362(17) 0.95665(17) 0.6506(4) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.31711(17) 0.93507(17) 0.7324(4) 0.0173(6) Uani 1 1 d . . . . .
C3 C 0.27396(17) 0.87073(19) 0.6823(4) 0.0210(7) Uani 1 1 d . . . . .
H3 H 0.288130 0.839046 0.597748 0.025 Uiso 1 1 calc R . . . .
C4 C 0.21065(18) 0.8530(2) 0.7556(4) 0.0244(7) Uani 1 1 d . . . . .
H4 H 0.181743 0.808857 0.722037 0.029 Uiso 1 1 calc R . . . .
C5 C 0.18932(19) 0.9003(2) 0.8791(4) 0.0261(7) Uani 1 1 d . . . . .
C6 C 0.23281(19) 0.9643(2) 0.9281(4) 0.0261(7) Uani 1 1 d . . . . .
H6 H 0.218358 0.996642 1.011565 0.031 Uiso 1 1 calc R . . . .
C7 C 0.29623(19) 0.9812(2) 0.8574(4) 0.0237(7) Uani 1 1 d . . . . .
H7 H 0.325859 1.024270 0.893390 0.028 Uiso 1 1 calc R . . . .
C8 C 0.12196(19) 0.8854(2) 0.9580(4) 0.0296(8) Uani 1 1 d . . . . .
H8 H 0.104904 0.925493 1.025708 0.035 Uiso 1 1 calc R . . . .
C9 C 0.0208(2) 0.8146(2) 1.0228(5) 0.0318(8) Uani 1 1 d . . . . .
C10 C 0.0062(2) 0.7400(3) 1.0882(5) 0.0366(9) Uani 1 1 d . . . . .
H10 H 0.038513 0.696329 1.075626 0.044 Uiso 1 1 calc R . . . .
C11 C -0.0550(2) 0.7296(3) 1.1710(5) 0.0421(10) Uani 1 1 d . . . . .
H11 H -0.064734 0.678537 1.215358 0.051 Uiso 1 1 calc R . . . .
C12 C -0.1028(2) 0.7929(3) 1.1902(5) 0.0460(11) Uani 1 1 d . . . . .
H12 H -0.144582 0.785691 1.249199 0.055 Uiso 1 1 calc R . . . .
C13 C -0.0893(2) 0.8665(3) 1.1231(6) 0.0481(11) Uani 1 1 d . . . . .
H13 H -0.122197 0.909814 1.134349 0.058 Uiso 1 1 calc R . . . .
C14 C -0.0274(2) 0.8775(3) 1.0390(5) 0.0407(10) Uani 1 1 d . . . . .
H14 H -0.018305 0.928111 0.992610 0.049 Uiso 1 1 calc R . . . .
C15 C 0.57967(16) 0.89402(16) 0.6569(3) 0.0144(6) Uani 1 1 d . . . . .
C16 C 0.62546(17) 0.83482(18) 0.7430(3) 0.0166(6) Uani 1 1 d . . . . .
C17 C 0.61276(17) 0.75261(18) 0.7224(4) 0.0186(6) Uani 1 1 d . . . . .
H17 H 0.574893 0.735161 0.655346 0.022 Uiso 1 1 calc R . . . .
C18 C 0.65500(18) 0.69642(18) 0.7992(4) 0.0200(6) Uani 1 1 d . . . . .
H18 H 0.645144 0.640557 0.786751 0.024 Uiso 1 1 calc R . . . .
C19 C 0.71173(17) 0.72098(18) 0.8944(4) 0.0185(6) Uani 1 1 d . . . . .
C20 C 0.72528(18) 0.80380(19) 0.9138(4) 0.0224(7) Uani 1 1 d . . . . .
H20 H 0.764461 0.821279 0.977335 0.027 Uiso 1 1 calc R . . . .
C21 C 0.68139(18) 0.85987(18) 0.8401(4) 0.0209(7) Uani 1 1 d . . . . .
H21 H 0.689610 0.915819 0.855994 0.025 Uiso 1 1 calc R . . . .
C22 C 0.75813(18) 0.66140(19) 0.9751(4) 0.0219(7) Uani 1 1 d . . . . .
H22 H 0.800664 0.679043 1.027582 0.026 Uiso 1 1 calc R . . . .
C23 C 0.7896(2) 0.5295(2) 1.0424(4) 0.0261(7) Uani 1 1 d . . . . .
C24 C 0.7601(2) 0.4677(2) 1.1283(4) 0.0280(8) Uani 1 1 d . . . . .
H24 H 0.710218 0.468609 1.149925 0.034 Uiso 1 1 calc R . . . .
C25 C 0.8026(2) 0.4052(2) 1.1822(4) 0.0308(8) Uani 1 1 d . . . . .
H25 H 0.781890 0.364140 1.242711 0.037 Uiso 1 1 calc R . . . .
C26 C 0.8742(2) 0.4015(2) 1.1497(5) 0.0400(10) Uani 1 1 d . . . . .
H26 H 0.902621 0.357072 1.183821 0.048 Uiso 1 1 calc R . . . .
C27 C 0.9047(2) 0.4631(3) 1.0666(6) 0.0499(12) Uani 1 1 d . . . . .
H27 H 0.954683 0.461993 1.046770 0.060 Uiso 1 1 calc R . . . .
C28 C 0.8621(2) 0.5272(2) 1.0114(5) 0.0408(10) Uani 1 1 d . . . . .
H28 H 0.883052 0.568839 0.952864 0.049 Uiso 1 1 calc R . . . .
C29 C 0.48432(19) 0.88875(18) 0.0510(4) 0.0207(7) Uani 1 1 d . . . . .
H29A H 0.537480 0.891511 0.047491 0.025 Uiso 1 1 calc R . . . .
H29B H 0.464011 0.941752 0.020752 0.025 Uiso 1 1 calc R . . . .
C30 C 0.45504(19) 0.82210(19) -0.0527(4) 0.0209(7) Uani 1 1 d . . . . .
H30A H 0.490769 0.778310 -0.063542 0.025 Uiso 1 1 calc R . . . .
H30B H 0.441869 0.843372 -0.155436 0.025 Uiso 1 1 calc R . . . .
C31 C 0.38808(19) 0.79198(19) 0.0302(4) 0.0211(7) Uani 1 1 d . . . . .
H31A H 0.343770 0.801998 -0.032155 0.025 Uiso 1 1 calc R . . . .
H31B H 0.391769 0.733561 0.052323 0.025 Uiso 1 1 calc R . . . .
C32 C 0.38784(18) 0.84093(19) 0.1778(4) 0.0213(7) Uani 1 1 d . . . . .
H32A H 0.355696 0.888300 0.166757 0.026 Uiso 1 1 calc R . . . .
H32B H 0.371534 0.807495 0.264020 0.026 Uiso 1 1 calc R . . . .
N1 N 0.08561(17) 0.82164(19) 0.9401(4) 0.0318(7) Uani 1 1 d . . . . .
N2 N 0.74195(16) 0.58714(16) 0.9753(3) 0.0239(6) Uani 1 1 d . . . . .
O1 O 0.39687(12) 0.91889(12) 0.5277(2) 0.0171(4) Uani 1 1 d . . . . .
O2 O 0.42307(12) 1.01215(12) 0.7067(2) 0.0166(4) Uani 1 1 d . . . . .
O3 O 0.54706(12) 0.87073(12) 0.5368(2) 0.0169(4) Uani 1 1 d . . . . .
O4 O 0.57600(12) 0.96540(12) 0.7113(2) 0.0170(4) Uani 1 1 d . . . . .
O5 O 0.46136(12) 0.86590(12) 0.2024(2) 0.0173(4) Uani 1 1 d . . . . .
Ru1 Ru 0.48687(2) 0.95258(2) 0.41008(3) 0.01308(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.488(4) . ?
C1 O1 1.273(4) . ?
C1 O2 1.268(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.398(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(5) . ?
C5 C6 1.395(5) . ?
C5 C8 1.466(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 N1 1.262(5) . ?
C9 C10 1.392(6) . ?
C9 C14 1.385(6) . ?
C9 N1 1.425(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.491(4) . ?
C15 O3 1.260(4) . ?
C15 O4 1.278(3) . ?
C16 C17 1.395(4) . ?
C16 C21 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 C20 1.406(4) . ?
C19 C22 1.479(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 N2 1.268(4) . ?
C23 C24 1.392(5) . ?
C23 C28 1.380(5) . ?
C23 N2 1.420(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(6) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(4) . ?
C29 O5 1.452(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.539(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O5 1.439(4) . ?
O1 Ru1 2.062(2) . ?
O2 Ru1 2.067(2) 3_676 ?
O3 Ru1 2.064(2) . ?
O4 Ru1 2.069(2) 3_676 ?
O5 Ru1 2.355(2) . ?
Ru1 Ru1 2.2688(4) 3_676 ?

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 117.9(3) . . ?
O2 C1 C2 117.9(3) . . ?
O2 C1 O1 124.2(3) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 119.7(3) . . ?
C7 C2 C3 119.7(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C8 122.1(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C8 118.6(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C5 C8 H8 118.5 . . ?
N1 C8 C5 122.9(4) . . ?
N1 C8 H8 118.5 . . ?
C10 C9 N1 117.3(3) . . ?
C14 C9 C10 119.5(4) . . ?
C14 C9 N1 123.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.1(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O3 C15 C16 118.4(2) . . ?
O3 C15 O4 124.4(3) . . ?
O4 C15 C16 117.2(3) . . ?
C17 C16 C15 119.1(3) . . ?
C21 C16 C15 121.4(3) . . ?
C21 C16 C17 119.5(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 C22 121.0(3) . . ?
C20 C19 C22 119.6(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C19 C22 H22 119.5 . . ?
N2 C22 C19 120.9(3) . . ?
N2 C22 H22 119.5 . . ?
C24 C23 N2 117.9(3) . . ?
C28 C23 C24 119.0(3) . . ?
C28 C23 N2 122.6(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.9(4) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
H29A C29 H29B 108.9 . . ?
C30 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
O5 C29 H29A 110.9 . . ?
O5 C29 H29B 110.9 . . ?
O5 C29 C30 104.2(2) . . ?
C29 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
C29 C30 C31 103.6(3) . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 H30A 111.0 . . ?
C31 C30 H30B 111.0 . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 C30 104.2(3) . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C31 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
O5 C32 C31 104.9(3) . . ?
O5 C32 H32A 110.8 . . ?
O5 C32 H32B 110.8 . . ?
C8 N1 C9 117.5(3) . . ?
C22 N2 C23 120.6(3) . . ?
C1 O1 Ru1 117.66(19) . . ?
C1 O2 Ru1 118.75(19) . 3_676 ?
C15 O3 Ru1 119.26(18) . . ?
C15 O4 Ru1 116.90(19) . 3_676 ?
C29 O5 Ru1 119.09(17) . . ?
C32 O5 C29 103.8(2) . . ?
C32 O5 Ru1 117.59(18) . . ?
O1 Ru1 O2 179.26(8) . 3_676 ?
O1 Ru1 O3 89.38(9) . . ?
O1 Ru1 O4 88.84(9) . 3_676 ?
O1 Ru1 O5 93.98(8) . . ?
O1 Ru1 Ru1 90.28(6) . 3_676 ?
O2 Ru1 O4 90.80(8) 3_676 3_676 ?
O2 Ru1 O5 86.63(8) 3_676 . ?
O2 Ru1 Ru1 89.08(6) 3_676 3_676 ?
O3 Ru1 O2 90.98(8) . 3_676 ?
O3 Ru1 O4 178.09(9) . 3_676 ?
O3 Ru1 O5 96.24(8) . . ?
O3 Ru1 Ru1 88.81(6) . 3_676 ?
O4 Ru1 O5 84.56(8) 3_676 . ?
O4 Ru1 Ru1 90.52(6) 3_676 3_676 ?
Ru1 Ru1 O5 173.42(5) 3_676 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -177.5(3) . . . . ?
C1 C2 C7 C6 176.4(3) . . . . ?
C2 C1 O1 Ru1 177.42(19) . . . . ?
C2 C1 O2 Ru1 -176.97(19) . . . 3_676 ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C2 C7 C6 -1.4(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C3 C4 C5 C8 178.4(3) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C4 C5 C8 N1 13.3(6) . . . . ?
C5 C6 C7 C2 1.4(5) . . . . ?
C5 C8 N1 C9 -179.7(3) . . . . ?
C6 C5 C8 N1 -167.5(4) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
C8 C5 C6 C7 -179.5(3) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C9 C14 C13 1.5(6) . . . . ?
C10 C9 N1 C8 -138.5(4) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C12 C13 C14 C9 -0.2(7) . . . . ?
C14 C9 C10 C11 -1.4(6) . . . . ?
C14 C9 N1 C8 42.1(6) . . . . ?
C15 C16 C17 C18 179.1(3) . . . . ?
C15 C16 C21 C20 -177.1(3) . . . . ?
C16 C15 O3 Ru1 -177.33(19) . . . . ?
C16 C15 O4 Ru1 179.42(19) . . . 3_676 ?
C16 C17 C18 C19 -1.8(5) . . . . ?
C17 C16 C21 C20 1.3(5) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C17 C18 C19 C22 -178.9(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C18 C19 C22 N2 -9.1(5) . . . . ?
C19 C20 C21 C16 -2.1(5) . . . . ?
C19 C22 N2 C23 174.9(3) . . . . ?
C20 C19 C22 N2 171.0(3) . . . . ?
C21 C16 C17 C18 0.7(5) . . . . ?
C22 C19 C20 C21 -179.1(3) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C24 C23 C28 C27 -0.1(7) . . . . ?
C24 C23 N2 C22 139.1(3) . . . . ?
C24 C25 C26 C27 2.5(7) . . . . ?
C25 C26 C27 C28 -2.3(8) . . . . ?
C26 C27 C28 C23 1.1(8) . . . . ?
C28 C23 C24 C25 0.3(6) . . . . ?
C28 C23 N2 C22 -48.6(5) . . . . ?
C29 C30 C31 C32 -3.1(3) . . . . ?
C30 C29 O5 C32 -43.7(3) . . . . ?
C30 C29 O5 Ru1 -176.70(18) . . . . ?
C30 C31 C32 O5 -23.1(3) . . . . ?
C31 C32 O5 C29 41.6(3) . . . . ?
C31 C32 O5 Ru1 175.48(17) . . . . ?
N1 C9 C10 C11 179.3(4) . . . . ?
N1 C9 C14 C13 -179.2(4) . . . . ?
N2 C23 C24 C25 172.9(3) . . . . ?
N2 C23 C28 C27 -172.3(4) . . . . ?
O1 C1 C2 C3 5.2(4) . . . . ?
O1 C1 C2 C7 -172.6(3) . . . . ?
O1 C1 O2 Ru1 2.2(4) . . . 3_676 ?
O2 C1 C2 C3 -175.6(3) . . . . ?
O2 C1 C2 C7 6.6(4) . . . . ?
O2 C1 O1 Ru1 -1.7(4) . . . . ?
O3 C15 C16 C17 -21.6(4) . . . . ?
O3 C15 C16 C21 156.8(3) . . . . ?
O3 C15 O4 Ru1 -1.0(4) . . . 3_676 ?
O4 C15 C16 C17 158.0(3) . . . . ?
O4 C15 C16 C21 -23.6(4) . . . . ?
O4 C15 O3 Ru1 3.1(4) . . . . ?
O5 C29 C30 C31 28.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Hete-Ru-pyrene
_database_code_depnum_ccdc_archive 'CCDC 2321699'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H50 F12 N2 O10 Ru2, 2(C4 H7 O)'
_chemical_formula_sum            'C82 H64 F12 N2 O12 Ru2'
_chemical_formula_weight         1699.49
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2340(2)
_cell_length_b                   12.2457(3)
_cell_length_c                   16.2701(3)
_cell_angle_alpha                111.777(2)
_cell_angle_beta                 103.696(2)
_cell_angle_gamma                93.940(2)
_cell_volume                     1811.75(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14551
_cell_measurement_temperature    102
_cell_measurement_theta_max      30.5280
_cell_measurement_theta_min      1.7950
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38499
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23487
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.013
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_temperature      102
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7722
_reflns_number_total             9087
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.112
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+1.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H40(0.5) H40A(0.5) C41B(0.5) H41A(0.5) H41B(0.5) C41A(0.5)
 H41C(0.5) H41D(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C41B(H41A,H41B), C41A(H41C,H41D)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31(H31), C40(H40), C40(H40A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.07228(2) 0.08883(2) 0.54206(2) 0.02171(9) Uani 1 1 d . . . . .
F1 F 0.7788(2) 0.34049(19) 0.51015(15) 0.0490(5) Uani 1 1 d . . . . .
F2 F 0.5627(2) 0.2939(2) 0.44393(18) 0.0572(6) Uani 1 1 d . . . . .
F3 F 0.67551(19) 0.16138(17) 0.46724(14) 0.0377(4) Uani 1 1 d . . . . .
F4 F 1.0277(2) 0.0472(2) 0.26697(15) 0.0454(5) Uani 1 1 d . . . . .
F5 F 0.9486(2) 0.0437(2) 0.13079(16) 0.0557(6) Uani 1 1 d . . . . .
F6 F 0.8501(2) -0.0797(2) 0.17143(16) 0.0509(5) Uani 1 1 d . . . . .
O1 O 0.94291(19) 0.14437(18) 0.62246(14) 0.0266(4) Uani 1 1 d . . . . .
O2 O 0.79868(19) -0.03051(18) 0.53956(14) 0.0259(4) Uani 1 1 d . . . . .
O3 O 0.96842(19) 0.15703(18) 0.45246(14) 0.0255(4) Uani 1 1 d . . . . .
O4 O 0.82808(19) -0.01939(18) 0.36691(14) 0.0253(4) Uani 1 1 d . . . . .
O5 O 1.2093(2) 0.27963(19) 0.62053(15) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.4551(3) 0.3798(2) 0.83490(18) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.8316(3) 0.0732(3) 0.6024(2) 0.0267(6) Uani 1 1 d . . . . .
C2 C 0.7348(3) 0.1195(3) 0.6566(2) 0.0264(5) Uani 1 1 d . . . . .
C3 C 0.7662(3) 0.2341(3) 0.7249(3) 0.0427(8) Uani 1 1 d . . . . .
H3 H 0.853733 0.280278 0.740557 0.051 Uiso 1 1 calc R . . . .
C4 C 0.6739(3) 0.2820(3) 0.7704(2) 0.0405(8) Uani 1 1 d . . . . .
H4 H 0.697247 0.361097 0.816536 0.049 Uiso 1 1 calc R . . . .
C5 C 0.5457(3) 0.2152(3) 0.7492(2) 0.0300(6) Uani 1 1 d . . . . .
C6 C 0.5158(3) 0.0989(3) 0.6840(3) 0.0429(8) Uani 1 1 d . . . . .
H6 H 0.430220 0.051376 0.671069 0.052 Uiso 1 1 calc R . . . .
C7 C 0.6092(3) 0.0506(3) 0.6373(3) 0.0375(7) Uani 1 1 d . . . . .
H7 H 0.587135 -0.029169 0.592342 0.045 Uiso 1 1 calc R . . . .
C8 C 0.4406(3) 0.2684(3) 0.7912(2) 0.0342(6) Uani 1 1 d . . . . .
H8 H 0.360825 0.218345 0.785271 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3531(3) 0.4342(3) 0.8696(2) 0.0336(6) Uani 1 1 d . . . . .
C10 C 0.2196(3) 0.3757(3) 0.8495(2) 0.0391(7) Uani 1 1 d . . . . .
H10 H 0.194922 0.292789 0.811458 0.047 Uiso 1 1 calc R . . . .
C11 C 0.1234(4) 0.4374(3) 0.8847(3) 0.0421(8) Uani 1 1 d . . . . .
H11 H 0.034261 0.395561 0.871423 0.050 Uiso 1 1 calc R . . . .
C12 C 0.1545(3) 0.5603(3) 0.9393(2) 0.0389(7) Uani 1 1 d . . . . .
C13 C 0.2879(3) 0.6212(3) 0.9594(2) 0.0343(7) Uani 1 1 d . . . . .
C14 C 0.3877(3) 0.5586(3) 0.9254(2) 0.0325(6) Uani 1 1 d . . . . .
C15 C 0.5227(3) 0.6243(3) 0.9472(2) 0.0348(7) Uani 1 1 d . . . . .
H15 H 0.591522 0.583294 0.926012 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5525(4) 0.7436(3) 0.9976(2) 0.0393(7) Uani 1 1 d . . . . .
H16 H 0.641974 0.784738 1.010692 0.047 Uiso 1 1 calc R . . . .
C17 C 0.4530(4) 0.8095(3) 1.0316(2) 0.0398(7) Uani 1 1 d . . . . .
C18 C 0.3198(4) 0.7476(3) 1.0128(2) 0.0348(7) Uani 1 1 d . . . . .
C19 C 0.4801(4) 0.9337(4) 1.0816(3) 0.0520(9) Uani 1 1 d . . . . .
H19 H 0.568298 0.976723 1.094006 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3816(5) 0.9948(4) 1.1132(3) 0.0589(11) Uani 1 1 d . . . . .
H20 H 0.402895 1.078914 1.146857 0.071 Uiso 1 1 calc R . . . .
C21 C 0.2533(5) 0.9355(4) 1.0967(3) 0.0533(10) Uani 1 1 d . . . . .
H21 H 0.187166 0.978644 1.119852 0.064 Uiso 1 1 calc R . . . .
C22 C 0.2189(4) 0.8114(4) 1.0458(3) 0.0438(8) Uani 1 1 d . . . . .
C23 C 0.0857(4) 0.7458(4) 1.0246(3) 0.0483(9) Uani 1 1 d . . . . .
H23 H 0.017468 0.786817 1.046785 0.058 Uiso 1 1 calc R . . . .
C24 C 0.0545(4) 0.6267(4) 0.9737(3) 0.0455(8) Uani 1 1 d . . . . .
H24 H -0.035316 0.586091 0.960393 0.055 Uiso 1 1 calc R . . . .
C25 C 0.8708(3) 0.0891(3) 0.3858(2) 0.0262(6) Uani 1 1 d . . . . .
C26 C 0.7980(3) 0.1439(3) 0.3228(2) 0.0288(6) Uani 1 1 d . . . . .
C27 C 0.7080(3) 0.2226(3) 0.3502(2) 0.0325(6) Uani 1 1 d . . . . .
C28 C 0.6816(3) 0.2542(3) 0.4427(3) 0.0374(7) Uani 1 1 d . . . . .
C29 C 0.6449(3) 0.2770(3) 0.2936(3) 0.0404(8) Uani 1 1 d . . . . .
H29 H 0.582358 0.328434 0.311969 0.048 Uiso 1 1 calc R . . . .
C30 C 0.6734(4) 0.2558(3) 0.2104(3) 0.0448(8) Uani 1 1 d . . . . .
H30 H 0.632558 0.294964 0.172771 0.054 Uiso 1 1 calc R . . . .
C31 C 0.7608(4) 0.1783(3) 0.1820(2) 0.0416(8) Uani 1 1 d . . . . .
H31 H 0.779141 0.163340 0.124530 0.050 Uiso 1 1 calc R . . . .
C32 C 0.8222(3) 0.1220(3) 0.2374(2) 0.0335(6) Uani 1 1 d . . . . .
C33 C 0.9128(3) 0.0334(3) 0.2020(2) 0.0400(7) Uani 1 1 d . . . . .
C34 C 1.3208(4) 0.3073(3) 0.5879(3) 0.0468(9) Uani 1 1 d . . . . .
H34A H 1.355153 0.233823 0.556559 0.056 Uiso 1 1 calc R . . . .
H34B H 1.396729 0.363889 0.639907 0.056 Uiso 1 1 calc R . . . .
C35 C 1.2662(5) 0.3612(5) 0.5229(4) 0.0726(14) Uani 1 1 d . . . . .
H35A H 1.232736 0.299415 0.459078 0.087 Uiso 1 1 calc R . . . .
H35B H 1.337570 0.421821 0.525030 0.087 Uiso 1 1 calc R . . . .
C36 C 1.1480(4) 0.4194(4) 0.5540(3) 0.0553(11) Uani 1 1 d . . . . .
H36A H 1.169939 0.507540 0.577699 0.066 Uiso 1 1 calc R . . . .
H36B H 1.062468 0.390560 0.502716 0.066 Uiso 1 1 calc R . . . .
C37 C 1.1358(4) 0.3791(3) 0.6309(3) 0.0412(8) Uani 1 1 d . . . . .
H37A H 1.176564 0.445102 0.692165 0.049 Uiso 1 1 calc R . . . .
H37B H 1.038705 0.353661 0.624591 0.049 Uiso 1 1 calc R . . . .
O6 O 0.2621(16) 0.2948(11) 0.2349(12) 0.358(10) Uani 1 1 d . . . . .
C38 C 0.1318(9) 0.3442(10) 0.2594(8) 0.153(5) Uani 1 1 d . . . . .
H38A H 0.047587 0.306093 0.207536 0.184 Uiso 1 1 calc R . . . .
H38B H 0.118776 0.337190 0.315722 0.184 Uiso 1 1 calc R . . . .
C39 C 0.1747(6) 0.4588(7) 0.2733(6) 0.126(3) Uani 1 1 d . . . . .
H39A H 0.137455 0.515074 0.319845 0.152 Uiso 1 1 calc R . . . .
H39B H 0.145391 0.470533 0.215052 0.152 Uiso 1 1 calc R . . . .
C40 C 0.3251(7) 0.4772(8) 0.3065(8) 0.149(4) Uani 1 1 d . . . . .
H40 H 0.385797 0.551177 0.331110 0.179 Uiso 0.5 1 calc R . P A 1
H40A H 0.378364 0.544594 0.358973 0.179 Uiso 0.5 1 calc R . P B 2
C41B C 0.3589(10) 0.3738(16) 0.2958(17) 0.134(10) Uani 0.5 1 d . . P C 1
H41A H 0.443603 0.367287 0.276282 0.161 Uiso 0.5 1 calc R . P C 1
H41B H 0.375345 0.363414 0.354688 0.161 Uiso 0.5 1 calc R . P C 1
C41A C 0.3706(13) 0.4023(16) 0.2627(9) 0.082(4) Uani 0.5 1 d . . P C 2
H41C H 0.459207 0.394570 0.298976 0.098 Uiso 0.5 1 calc R . P C 2
H41D H 0.383132 0.414913 0.208124 0.098 Uiso 0.5 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2769(4) 2_756 ?
Ru1 O1 2.052(2) . ?
Ru1 O2 2.067(2) 2_756 ?
Ru1 O3 2.0601(19) . ?
Ru1 O4 2.0723(19) 2_756 ?
Ru1 O5 2.355(2) . ?
F1 C28 1.337(4) . ?
F2 C28 1.343(4) . ?
F3 C28 1.340(4) . ?
F4 C33 1.334(4) . ?
F5 C33 1.340(4) . ?
F6 C33 1.339(4) . ?
O1 C1 1.281(3) . ?
O2 C1 1.260(4) . ?
O3 C25 1.253(3) . ?
O4 C25 1.266(3) . ?
O5 C34 1.437(4) . ?
O5 C37 1.454(4) . ?
N1 C8 1.261(4) . ?
N1 C9 1.395(4) . ?
C1 C2 1.483(4) . ?
C2 C3 1.385(5) . ?
C2 C7 1.388(4) . ?
C3 C4 1.367(5) . ?
C4 C5 1.392(4) . ?
C5 C6 1.382(5) . ?
C5 C8 1.471(4) . ?
C6 C7 1.388(5) . ?
C9 C10 1.403(5) . ?
C9 C14 1.420(5) . ?
C10 C11 1.384(5) . ?
C11 C12 1.401(5) . ?
C12 C13 1.413(5) . ?
C12 C24 1.439(5) . ?
C13 C14 1.414(5) . ?
C13 C18 1.434(5) . ?
C14 C15 1.444(5) . ?
C15 C16 1.353(5) . ?
C16 C17 1.429(5) . ?
C17 C18 1.419(5) . ?
C17 C19 1.403(5) . ?
C18 C22 1.424(5) . ?
C19 C20 1.380(6) . ?
C20 C21 1.371(6) . ?
C21 C22 1.404(6) . ?
C22 C23 1.430(6) . ?
C23 C24 1.352(6) . ?
C25 C26 1.508(4) . ?
C26 C27 1.405(4) . ?
C26 C32 1.400(4) . ?
C27 C28 1.504(5) . ?
C27 C29 1.393(4) . ?
C29 C30 1.387(5) . ?
C30 C31 1.379(5) . ?
C31 C32 1.391(4) . ?
C32 C33 1.515(5) . ?
C34 C35 1.468(6) . ?
C35 C36 1.540(7) . ?
C36 C37 1.531(5) . ?
O6 C38 1.577(14) . ?
O6 C41B 1.26(2) . ?
O6 C41A 1.51(2) . ?
C38 C39 1.359(11) . ?
C39 C40 1.476(9) . ?
C40 C41B 1.296(16) . ?
C40 C41A 1.139(15) . ?

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 O5 174.83(5) 2_756 . ?
O1 Ru1 Ru1 90.12(6) . 2_756 ?
O1 Ru1 O2 179.22(7) . 2_756 ?
O1 Ru1 O3 89.61(8) . . ?
O1 Ru1 O4 89.04(8) . 2_756 ?
O1 Ru1 O5 89.30(8) . . ?
O2 Ru1 Ru1 89.14(5) 2_756 2_756 ?
O2 Ru1 O4 90.73(8) 2_756 2_756 ?
O2 Ru1 O5 91.46(8) 2_756 . ?
O3 Ru1 Ru1 89.16(6) . 2_756 ?
O3 Ru1 O2 90.61(8) . 2_756 ?
O3 Ru1 O4 178.45(7) . 2_756 ?
O3 Ru1 O5 85.71(7) . . ?
O4 Ru1 Ru1 90.08(5) 2_756 2_756 ?
O4 Ru1 O5 95.04(7) 2_756 . ?
C1 O1 Ru1 117.64(19) . . ?
C1 O2 Ru1 118.35(17) . 2_756 ?
C25 O3 Ru1 118.02(17) . . ?
C25 O4 Ru1 116.15(17) . 2_756 ?
C34 O5 Ru1 118.8(2) . . ?
C34 O5 C37 104.8(2) . . ?
C37 O5 Ru1 115.21(18) . . ?
C8 N1 C9 122.3(3) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 O1 124.7(3) . . ?
O2 C1 C2 118.8(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C7 118.9(3) . . ?
C7 C2 C1 120.6(3) . . ?
C4 C3 C2 121.3(3) . . ?
C3 C4 C5 120.2(3) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C8 120.0(3) . . ?
C5 C6 C7 120.9(3) . . ?
C2 C7 C6 119.7(3) . . ?
N1 C8 C5 120.8(3) . . ?
N1 C9 C10 124.5(3) . . ?
N1 C9 C14 116.5(3) . . ?
C10 C9 C14 118.9(3) . . ?
C11 C10 C9 120.7(3) . . ?
C10 C11 C12 121.5(3) . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 C24 122.3(3) . . ?
C13 C12 C24 119.0(3) . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 C18 119.2(3) . . ?
C14 C13 C18 120.5(3) . . ?
C9 C14 C15 121.6(3) . . ?
C13 C14 C9 119.8(3) . . ?
C13 C14 C15 118.5(3) . . ?
C16 C15 C14 120.8(3) . . ?
C15 C16 C17 121.8(3) . . ?
C18 C17 C16 118.9(3) . . ?
C19 C17 C16 122.9(4) . . ?
C19 C17 C18 118.2(4) . . ?
C17 C18 C13 119.4(3) . . ?
C17 C18 C22 119.9(3) . . ?
C22 C18 C13 120.7(3) . . ?
C20 C19 C17 121.5(4) . . ?
C21 C20 C19 120.8(4) . . ?
C20 C21 C22 120.6(4) . . ?
C18 C22 C23 118.1(4) . . ?
C21 C22 C18 119.1(4) . . ?
C21 C22 C23 122.8(4) . . ?
C24 C23 C22 121.5(4) . . ?
C23 C24 C12 121.4(4) . . ?
O3 C25 O4 126.6(3) . . ?
O3 C25 C26 115.7(2) . . ?
O4 C25 C26 117.7(2) . . ?
C27 C26 C25 120.6(3) . . ?
C32 C26 C25 121.2(3) . . ?
C32 C26 C27 118.1(3) . . ?
C26 C27 C28 121.0(3) . . ?
C29 C27 C26 120.6(3) . . ?
C29 C27 C28 118.3(3) . . ?
F1 C28 F2 106.6(3) . . ?
F1 C28 F3 106.7(3) . . ?
F1 C28 C27 112.0(3) . . ?
F2 C28 C27 111.8(3) . . ?
F3 C28 F2 106.5(3) . . ?
F3 C28 C27 112.9(3) . . ?
C30 C29 C27 119.9(3) . . ?
C31 C30 C29 120.3(3) . . ?
C30 C31 C32 120.0(3) . . ?
C26 C32 C33 120.6(3) . . ?
C31 C32 C26 120.9(3) . . ?
C31 C32 C33 118.5(3) . . ?
F4 C33 F5 107.4(3) . . ?
F4 C33 F6 106.9(3) . . ?
F4 C33 C32 112.2(3) . . ?
F5 C33 C32 111.8(3) . . ?
F6 C33 F5 106.1(3) . . ?
F6 C33 C32 112.0(3) . . ?
O5 C34 C35 106.2(3) . . ?
C34 C35 C36 105.7(4) . . ?
C37 C36 C35 103.1(3) . . ?
O5 C37 C36 106.1(3) . . ?
C41B O6 C38 102.7(12) . . ?
C41A O6 C38 106.7(8) . . ?
C39 C38 O6 96.3(8) . . ?
C38 C39 C40 105.0(7) . . ?
C41B C40 C39 107.3(9) . . ?
C41A C40 C39 113.1(11) . . ?
O6 C41B C40 108.0(10) . . ?
C40 C41A O6 101.6(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Hete-Ru-ph(OMe)
_database_code_depnum_ccdc_archive 'CCDC 2321698'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H42 F12 N2 O12 Ru2, C4 O'
_chemical_formula_sum            'C60 H42 F12 N2 O13 Ru2'
_chemical_formula_weight         1429.09
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8839(5)
_cell_length_b                   11.1000(7)
_cell_length_c                   14.5687(7)
_cell_angle_alpha                71.855(5)
_cell_angle_beta                 71.325(4)
_cell_angle_gamma                86.942(5)
_cell_volume                     1436.99(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7978
_cell_measurement_temperature    102
_cell_measurement_theta_max      0.923
_cell_measurement_theta_min      0.530
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.946
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_min         1.552
_diffrn_ambient_temperature      102
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5267
_reflns_number_total             6915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.474
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.021
_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)+(0.0879P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1420
_refine_special_details          ?
_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
2. Others
 Fixed Sof: O7(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.02363(3) 0.00660(3) 0.42737(2) 0.02291(11) Uani 1 1 d . . . . .
F1 F -0.3506(3) 0.1961(3) 0.72565(18) 0.0515(7) Uani 1 1 d . . . . .
F2 F -0.3864(2) 0.1406(2) 0.6061(2) 0.0475(6) Uani 1 1 d . . . . .
F3 F -0.5348(2) 0.2560(2) 0.6795(2) 0.0512(7) Uani 1 1 d . . . . .
F4 F 0.0206(3) 0.4329(3) 0.26778(17) 0.0480(6) Uani 1 1 d . . . . .
F5 F 0.1209(2) 0.3710(2) 0.38384(18) 0.0418(6) Uani 1 1 d . . . . .
F6 F 0.1087(2) 0.5706(2) 0.31161(19) 0.0492(6) Uani 1 1 d . . . . .
O1 O 0.1750(2) 0.0947(2) 0.34330(17) 0.0255(5) Uani 1 1 d . . . . .
O2 O 0.2219(2) 0.0830(2) 0.48665(17) 0.0259(5) Uani 1 1 d . . . . .
O3 O 1.4535(3) 0.4368(3) -0.1841(2) 0.0539(9) Uani 1 1 d . . . . .
O4 O -0.1096(2) 0.1802(2) 0.42645(18) 0.0270(5) Uani 1 1 d . . . . .
O5 O -0.0653(2) 0.1670(2) 0.57111(17) 0.0259(5) Uani 1 1 d . . . . .
O6 O -0.0669(2) 0.0137(2) 0.27798(18) 0.0275(5) Uani 1 1 d . . . . .
N1 N 0.8869(3) 0.3025(3) 0.0610(3) 0.0366(8) Uani 1 1 d . . . . .
C1 C 0.2572(3) 0.1119(3) 0.3896(3) 0.0245(7) Uani 1 1 d . . . . .
C2 C 0.4033(3) 0.1669(3) 0.3290(3) 0.0264(8) Uani 1 1 d . . . . .
C3 C 0.4475(4) 0.1992(4) 0.2230(3) 0.0376(9) Uani 1 1 d . . . . .
H3 H 0.381560 0.190854 0.189882 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5865(4) 0.2431(4) 0.1659(3) 0.0396(10) Uani 1 1 d . . . . .
H4 H 0.615564 0.263710 0.093774 0.048 Uiso 1 1 calc R . . . .
C5 C 0.6849(4) 0.2576(3) 0.2128(3) 0.0298(8) Uani 1 1 d . . . . .
C6 C 0.6392(4) 0.2294(4) 0.3179(3) 0.0317(8) Uani 1 1 d . . . . .
H6 H 0.703736 0.241966 0.350802 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5008(4) 0.1833(4) 0.3755(3) 0.0283(8) Uani 1 1 d . . . . .
H7 H 0.472005 0.162530 0.447605 0.034 Uiso 1 1 calc R . . . .
C8 C 0.8355(4) 0.2964(3) 0.1546(3) 0.0321(8) Uani 1 1 d . . . . .
H8 H 0.895802 0.317461 0.187241 0.039 Uiso 1 1 calc R . . . .
C9 C 1.0336(4) 0.3370(4) 0.0064(3) 0.0356(9) Uani 1 1 d . . . . .
C10 C 1.0730(4) 0.3638(4) -0.0980(3) 0.0418(10) Uani 1 1 d . . . . .
H10 H 1.002482 0.358995 -0.128446 0.050 Uiso 1 1 calc R . . . .
C11 C 1.2133(5) 0.3974(4) -0.1591(3) 0.0461(11) Uani 1 1 d . . . . .
H11 H 1.237864 0.416447 -0.230898 0.055 Uiso 1 1 calc R . . . .
C12 C 1.3176(4) 0.4034(4) -0.1163(3) 0.0403(10) Uani 1 1 d . . . . .
C13 C 1.2820(4) 0.3768(4) -0.0133(3) 0.0465(11) Uani 1 1 d . . . . .
H13 H 1.353351 0.381148 0.016548 0.056 Uiso 1 1 calc R . . . .
C14 C 1.1404(4) 0.3432(5) 0.0479(3) 0.0478(11) Uani 1 1 d . . . . .
H14 H 1.116489 0.324198 0.119638 0.057 Uiso 1 1 calc R . . . .
C15 C 1.5636(5) 0.4455(6) -0.1428(4) 0.0660(15) Uani 1 1 d . . . . .
H15A H 1.653867 0.474456 -0.198344 0.099 Uiso 1 1 calc GR . . . .
H15B H 1.574180 0.361897 -0.097476 0.099 Uiso 1 1 calc GR . . . .
H15C H 1.538587 0.506129 -0.104163 0.099 Uiso 1 1 calc GR . . . .
C16 C -0.1127(3) 0.2207(3) 0.4988(3) 0.0281(8) Uani 1 1 d . . . . .
C17 C -0.1784(4) 0.3471(4) 0.4981(3) 0.0288(8) Uani 1 1 d . . . . .
C18 C -0.1068(4) 0.4599(4) 0.4273(3) 0.0326(8) Uani 1 1 d . . . . .
C19 C 0.0357(4) 0.4578(4) 0.3476(3) 0.0370(9) Uani 1 1 d . . . . .
C20 C -0.1650(4) 0.5767(4) 0.4264(3) 0.0389(9) Uani 1 1 d . . . . .
H20 H -0.114904 0.652588 0.377927 0.047 Uiso 1 1 calc R . . . .
C21 C -0.2964(4) 0.5819(4) 0.4967(3) 0.0417(10) Uani 1 1 d . . . . .
H21 H -0.336343 0.661595 0.497086 0.050 Uiso 1 1 calc R . . . .
C22 C -0.3698(4) 0.4711(4) 0.5664(3) 0.0386(9) Uani 1 1 d . . . . .
H22 H -0.460608 0.475004 0.613823 0.046 Uiso 1 1 calc R . . . .
C23 C -0.3121(4) 0.3552(4) 0.5674(3) 0.0329(8) Uani 1 1 d . . . . .
C24 C -0.3961(4) 0.2371(4) 0.6450(3) 0.0382(9) Uani 1 1 d . . . . .
C25 C -0.1879(4) -0.0561(4) 0.2811(3) 0.0307(8) Uani 1 1 d . . . . .
H25A H -0.277137 -0.012107 0.301272 0.037 Uiso 1 1 calc R . . . .
H25B H -0.198332 -0.142729 0.329946 0.037 Uiso 1 1 calc R . . . .
C26 C -0.1555(5) -0.0607(6) 0.1748(4) 0.0638(15) Uani 1 1 d . . . . .
H26A H -0.192711 0.013157 0.132937 0.077 Uiso 1 1 calc R . . . .
H26B H -0.196980 -0.139774 0.174493 0.077 Uiso 1 1 calc R . . . .
C27 C 0.0057(6) -0.0570(10) 0.1364(6) 0.134(4) Uani 1 1 d . . . . .
H27 H 0.063138 -0.083931 0.080989 0.161 Uiso 1 1 calc R . . . .
C28 C 0.0549(4) -0.0070(5) 0.1971(3) 0.0495(12) Uani 1 1 d . . . . .
H28 H 0.152341 0.010791 0.187396 0.059 Uiso 1 1 calc R . . . .
C29 C 1.6069(10) 0.0636(9) -0.0091(8) 0.135(3) Uani 1 1 d . . . . .
C30 C 1.4037(9) 0.0737(9) -0.0223(7) 0.119(3) Uani 1 1 d . . . . .
O7 O 1.4907(10) 0.1367(10) -0.0002(7) 0.094(3) Uani 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2695(5) 2_556 ?
Ru1 O1 2.057(2) . ?
Ru1 O2 2.064(2) 2_556 ?
Ru1 O4 2.062(2) . ?
Ru1 O5 2.072(2) 2_556 ?
Ru1 O6 2.326(2) . ?
F1 C24 1.331(5) . ?
F2 C24 1.346(5) . ?
F3 C24 1.331(4) . ?
F4 C19 1.329(5) . ?
F5 C19 1.341(4) . ?
F6 C19 1.344(5) . ?
O1 C1 1.265(4) . ?
O2 C1 1.279(4) . ?
O3 C12 1.376(4) . ?
O3 C15 1.422(6) . ?
O4 C16 1.259(4) . ?
O5 C16 1.257(4) . ?
O6 C25 1.440(4) . ?
O6 C28 1.456(5) . ?
N1 C8 1.275(5) . ?
N1 C9 1.419(5) . ?
C1 C2 1.476(4) . ?
C2 C3 1.395(5) . ?
C2 C7 1.391(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.386(5) . ?
C5 C8 1.467(5) . ?
C6 C7 1.381(5) . ?
C9 C10 1.381(6) . ?
C9 C14 1.388(6) . ?
C10 C11 1.382(5) . ?
C11 C12 1.379(6) . ?
C12 C13 1.364(6) . ?
C13 C14 1.393(5) . ?
C16 C17 1.513(5) . ?
C17 C18 1.398(5) . ?
C17 C23 1.401(5) . ?
C18 C19 1.516(5) . ?
C18 C20 1.389(5) . ?
C20 C21 1.385(5) . ?
C21 C22 1.384(6) . ?
C22 C23 1.377(5) . ?
C23 C24 1.509(5) . ?
C25 C26 1.494(6) . ?
C26 C27 1.508(7) . ?
C27 C28 1.392(7) . ?
C29 C30 1.447(12) 2_855 ?
C29 O7 1.366(10) . ?
C30 O7 1.310(12) . ?

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 O6 177.87(6) 2_556 . ?
O1 Ru1 Ru1 89.52(6) . 2_556 ?
O1 Ru1 O2 179.23(8) . 2_556 ?
O1 Ru1 O4 90.32(10) . . ?
O1 Ru1 O5 89.08(9) . 2_556 ?
O1 Ru1 O6 90.06(9) . . ?
O2 Ru1 Ru1 89.78(6) 2_556 2_556 ?
O2 Ru1 O5 90.59(9) 2_556 2_556 ?
O2 Ru1 O6 90.62(8) 2_556 . ?
O4 Ru1 Ru1 89.51(7) . 2_556 ?
O4 Ru1 O2 90.00(9) . 2_556 ?
O4 Ru1 O5 179.12(8) . 2_556 ?
O4 Ru1 O6 92.58(9) . . ?
O5 Ru1 Ru1 89.84(6) 2_556 2_556 ?
O5 Ru1 O6 88.06(9) 2_556 . ?
C1 O1 Ru1 118.9(2) . . ?
C1 O2 Ru1 117.9(2) . 2_556 ?
C12 O3 C15 116.9(4) . . ?
C16 O4 Ru1 117.5(2) . . ?
C16 O5 Ru1 116.7(2) . 2_556 ?
C25 O6 Ru1 120.9(2) . . ?
C25 O6 C28 106.7(3) . . ?
C28 O6 Ru1 116.1(2) . . ?
C8 N1 C9 120.6(3) . . ?
O1 C1 O2 123.8(3) . . ?
O1 C1 C2 118.6(3) . . ?
O2 C1 C2 117.6(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 121.4(3) . . ?
C7 C2 C3 118.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 120.8(4) . . ?
C4 C5 C8 121.9(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C8 119.5(3) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C2 120.7(3) . . ?
N1 C8 C5 121.3(3) . . ?
C10 C9 N1 116.0(4) . . ?
C10 C9 C14 117.5(4) . . ?
C14 C9 N1 126.5(4) . . ?
C9 C10 C11 121.2(4) . . ?
C12 C11 C10 120.3(4) . . ?
O3 C12 C11 115.4(4) . . ?
C13 C12 O3 124.8(4) . . ?
C13 C12 C11 119.8(4) . . ?
C12 C13 C14 119.7(4) . . ?
C9 C14 C13 121.5(4) . . ?
O4 C16 C17 116.9(3) . . ?
O5 C16 O4 126.4(3) . . ?
O5 C16 C17 116.7(3) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 C23 118.0(4) . . ?
C23 C17 C16 121.5(3) . . ?
C17 C18 C19 120.8(3) . . ?
C20 C18 C17 121.2(3) . . ?
C20 C18 C19 117.9(3) . . ?
F4 C19 F5 106.7(3) . . ?
F4 C19 F6 106.8(3) . . ?
F4 C19 C18 112.3(3) . . ?
F5 C19 F6 106.5(3) . . ?
F5 C19 C18 112.9(3) . . ?
F6 C19 C18 111.2(4) . . ?
C21 C20 C18 119.5(4) . . ?
C22 C21 C20 120.1(4) . . ?
C23 C22 C21 120.5(4) . . ?
C17 C23 C24 120.8(4) . . ?
C22 C23 C17 120.8(4) . . ?
C22 C23 C24 118.5(3) . . ?
F1 C24 F2 106.9(3) . . ?
F1 C24 C23 112.0(3) . . ?
F2 C24 C23 112.1(3) . . ?
F3 C24 F1 107.1(3) . . ?
F3 C24 F2 106.2(3) . . ?
F3 C24 C23 112.1(3) . . ?
O6 C25 C26 104.7(3) . . ?
C25 C26 C27 103.1(4) . . ?
C28 C27 C26 107.5(4) . . ?
C27 C28 O6 109.1(4) . . ?
O7 C29 C30 123.4(10) . 2_855 ?
C30 O7 C29 101.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ru-ph(OMe)
_database_code_depnum_ccdc_archive 'CCDC 2321697'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.67(C68 H59 N4 O14 Ru2), 0.33(C68 H56 N4 O14 Ru2), 1.33(C3 O0.75)'
_chemical_formula_sum            'C72 H58 N4 O15 Ru2'
_chemical_formula_weight         1421.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru2 C68 H72 O14 N4'
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           84
_space_group_name_H-M_alt        'P 42/m'
_space_group_name_Hall           '-P 4c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'

_cell_length_a                   17.6693(7)
_cell_length_b                   17.6693(7)
_cell_length_c                   32.9554(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10288.8(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9560
_cell_measurement_temperature    102
_cell_measurement_theta_max      28.3580
_cell_measurement_theta_min      1.6790
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23055
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34899
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_temperature      102
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  21.00   0.50   14.18    --    4.13   5.00 -40.00   52
  2  ω     10.00  36.00   0.50   14.18    --    4.13 -99.00  90.00   52
  3  ω     -2.00  72.00   0.50   14.18    --    4.13  57.00-150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258445000
_diffrn_orient_matrix_UB_12      -0.0306805000
_diffrn_orient_matrix_UB_13      0.0009353000
_diffrn_orient_matrix_UB_21      0.0306686000
_diffrn_orient_matrix_UB_22      0.0258372000
_diffrn_orient_matrix_UB_23      0.0009594000
_diffrn_orient_matrix_UB_31      -0.0023970000
_diffrn_orient_matrix_UB_32      0.0001660000
_diffrn_orient_matrix_UB_33      0.0214621000
_diffrn_oxdiff_digest_frames     
;
013a90126e6446757bb6c6548ad7d4028b00025a422
;
_diffrn_oxdiff_digest_hkl        
;
01911aa63da6058ff0117d9413d0c0525a18dc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6202
_reflns_number_total             9143
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         9143
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.068
_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)+(0.1354P)²+34.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2576
_refine_special_details          ?
_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
2. Restrained distances
 O7-C31
 1.54 with sigma of 0.01
 C56-C57
 1.54 with sigma of 0.01
 O12-C57
 1.54 with sigma of 0.01
 C54-C55
 1.54 with sigma of 0.01
 O13-C60
 1.54 with sigma of 0.01
 C53-C61
 3.3 with sigma of 0.01
3. Rigid bond restraints
 O13, C60, C61
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ru3, O12, C54, C55, C56, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ru1, O7, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ru2, O8, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O13 \\sim C60 \\sim C61: within 1A with sigma of 0.004 and sigma for terminal
atoms of 0.008
Ru3 \\sim O12 \\sim C54 \\sim C55 \\sim C56 \\sim C57: within 1A with sigma of
0.004 and sigma for terminal atoms of 0.008
Ru1 \\sim O7 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 1A with sigma of
0.004 and sigma for terminal atoms of 0.008
Ru2 \\sim O8 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 1A with sigma of
0.004 and sigma for terminal atoms of 0.008
Uanis(O14) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O6)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32(0.5) H34A(0.5) H34B(0.5)
 H38A(0.5) H38B(0.5) C56(0.5) H56(0.5) O13(0.375) C60(0.75) C61(0.75)
 O14(0.375) C58(0.75) C59(0.75)
6.a Ternary CH refined with riding coordinates:
 C32(H32), C33(H33), C55(H55), C56(H56), C57(H57)
6.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C34(H34A,H34B), C38(H38A,H38B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42),
 C44(H44), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.45383(5) 0.69971(4) 0.500000 0.0428(3) Uani 1 2 d S TU P . .
Ru2 Ru 0.53630(5) 0.79798(5) 0.500000 0.0450(3) Uani 1 2 d S TU P . .
O1 O 0.5185(3) 0.6478(3) 0.54425(13) 0.0485(12) Uani 1 1 d . . . . .
O2 O 0.6004(3) 0.7442(3) 0.54328(14) 0.0500(12) Uani 1 1 d . . . . .
O3 O 0.8915(3) 0.4154(4) 0.84396(16) 0.0674(15) Uani 1 1 d . . . . .
O4 O 0.3910(3) 0.7531(3) 0.45595(13) 0.0485(11) Uani 1 1 d . . . . .
O5 O 0.4726(3) 0.8501(3) 0.45586(13) 0.0499(12) Uani 1 1 d . . . . .
O6 O 0.1855(5) 1.0768(4) 0.1307(2) 0.106(2) Uani 1 1 d . U . . .
O7 O 0.3706(5) 0.5975(4) 0.500000 0.0671(19) Uani 1 2 d DS TU P . .
O8 O 0.6197(5) 0.8985(5) 0.500000 0.070(2) Uani 1 2 d S TU P . .
N1 N 0.7286(7) 0.5033(5) 0.7072(3) 0.103(3) Uani 1 1 d . . . . .
N2 N 0.3119(5) 0.9686(4) 0.2730(2) 0.072(2) Uani 1 1 d . . . . .
C1 C 0.5784(4) 0.6815(4) 0.55631(19) 0.0483(17) Uani 1 1 d . . . . .
C2 C 0.6226(5) 0.6443(5) 0.5881(2) 0.059(2) Uani 1 1 d . . . . .
C3 C 0.5967(6) 0.5822(5) 0.6084(2) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.549192 0.560741 0.601235 0.080 Uiso 1 1 calc R . . . .
C4 C 0.6385(7) 0.5507(6) 0.6388(3) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.619904 0.507424 0.652681 0.099 Uiso 1 1 calc R . . . .
C5 C 0.7074(6) 0.5811(6) 0.6494(3) 0.078(3) Uani 1 1 d . . . . .
C6 C 0.7536(8) 0.5516(7) 0.6848(3) 0.097(4) Uani 1 1 d . . . . .
H6 H 0.802911 0.571281 0.689491 0.116 Uiso 1 1 calc R . . . .
C7 C 0.7735(7) 0.4789(6) 0.7407(3) 0.085(3) Uani 1 1 d . . . . .
C8 C 0.7352(7) 0.4520(6) 0.7738(3) 0.088(3) Uani 1 1 d . . . . .
H8 H 0.681650 0.447381 0.772552 0.106 Uiso 1 1 calc R . . . .
C9 C 0.7724(7) 0.4312(6) 0.8091(3) 0.082(3) Uani 1 1 d . . . . .
H9 H 0.744321 0.414127 0.831935 0.098 Uiso 1 1 calc R . . . .
C10 C 0.8502(6) 0.4354(5) 0.8110(2) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.8509(6) 0.3994(6) 0.8806(2) 0.075(3) Uani 1 1 d . . . . .
H11A H 0.821167 0.353034 0.877019 0.112 Uiso 1 1 calc GR . . . .
H11B H 0.817010 0.441640 0.886829 0.112 Uiso 1 1 calc GR . . . .
H11C H 0.886909 0.392444 0.902888 0.112 Uiso 1 1 calc GR . . . .
C12 C 0.8905(6) 0.4584(6) 0.7775(2) 0.077(3) Uani 1 1 d . . . . .
H12 H 0.944219 0.458284 0.778188 0.092 Uiso 1 1 calc R . . . .
C13 C 0.8528(7) 0.4820(6) 0.7424(3) 0.087(3) Uani 1 1 d . . . . .
H13 H 0.880767 0.500089 0.719809 0.105 Uiso 1 1 calc R . . . .
C14 C 0.7346(6) 0.6417(6) 0.6285(3) 0.079(3) Uani 1 1 d . . . . .
H14 H 0.782959 0.662055 0.634863 0.095 Uiso 1 1 calc R . . . .
C15 C 0.6931(5) 0.6722(5) 0.5991(2) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.712494 0.714937 0.585003 0.081 Uiso 1 1 calc R . . . .
C16 C 0.4153(4) 0.8153(4) 0.4425(2) 0.0490(17) Uani 1 1 d . . . . .
C17 C 0.3760(4) 0.8481(4) 0.4070(2) 0.0514(18) Uani 1 1 d . . . . .
C18 C 0.3072(5) 0.8181(5) 0.3933(2) 0.0591(19) Uani 1 1 d . . . . .
H18 H 0.282930 0.779246 0.408324 0.071 Uiso 1 1 calc R . . . .
C19 C 0.2749(5) 0.8443(5) 0.3583(3) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.227586 0.824522 0.349641 0.079 Uiso 1 1 calc R . . . .
C20 C 0.3108(5) 0.9000(5) 0.3352(3) 0.061(2) Uani 1 1 d . . . . .
C21 C 0.2779(5) 0.9227(5) 0.2967(3) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.230014 0.902888 0.288918 0.081 Uiso 1 1 calc R . . . .
C22 C 0.2771(6) 0.9929(5) 0.2373(3) 0.073(3) Uani 1 1 d . . . . .
C23 C 0.2003(7) 1.0119(6) 0.2361(3) 0.085(3) Uani 1 1 d . . . . .
H23 H 0.170748 1.005926 0.259987 0.102 Uiso 1 1 calc R . . . .
C24 C 0.1655(8) 1.0394(6) 0.2009(3) 0.091(3) Uani 1 1 d . . . . .
H24 H 0.112926 1.050781 0.200392 0.109 Uiso 1 1 calc R . . . .
C25 C 0.2094(8) 1.0493(6) 0.1675(3) 0.091(4) Uani 1 1 d . . . . .
C26 C 0.1066(9) 1.0846(8) 0.1270(4) 0.135(6) Uani 1 1 d . . . . .
H26A H 0.093955 1.099139 0.099076 0.202 Uiso 1 1 calc GR . . . .
H26B H 0.088794 1.123860 0.145710 0.202 Uiso 1 1 calc GR . . . .
H26C H 0.082045 1.036443 0.133534 0.202 Uiso 1 1 calc GR . . . .
C27 C 0.2870(7) 1.0300(6) 0.1677(3) 0.086(3) Uani 1 1 d . . . . .
H27 H 0.316517 1.035464 0.143836 0.103 Uiso 1 1 calc R . . . .
C28 C 0.3193(6) 1.0033(5) 0.2027(3) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.371799 0.991735 0.203081 0.091 Uiso 1 1 calc R . . . .
C29 C 0.3768(5) 0.9300(5) 0.3493(2) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.400789 0.968722 0.334009 0.073 Uiso 1 1 calc R . . . .
C30 C 0.4098(5) 0.9062(4) 0.3848(2) 0.060(2) Uani 1 1 d . . . . .
H30 H 0.455248 0.929013 0.394136 0.072 Uiso 1 1 calc R . . . .
C31 C 0.3206(13) 0.5805(12) 0.4641(5) 0.096(4) Uani 0.5 1 d D U . . .
H31A H 0.284875 0.622814 0.459509 0.115 Uiso 0.5 1 calc R . . . .
H31B H 0.351657 0.573886 0.439384 0.115 Uiso 0.5 1 calc R . . . .
C32 C 0.2804(11) 0.5136(10) 0.4725(6) 0.071(3) Uani 0.5 1 d . U . . .
H32 H 0.240126 0.491122 0.454920 0.085 Uiso 0.5 1 calc R . . . .
C33 C 0.3264(8) 0.4731(8) 0.500000 0.077(3) Uani 1 2 d S TU P . .
H33 H 0.326455 0.416520 0.500001 0.092 Uiso 1 2 calc RS T P . .
C34 C 0.4020(8) 0.5177(7) 0.500000 0.086(3) Uani 1 2 d S TU P . .
H34A H 0.432532 0.507224 0.524553 0.103 Uiso 0.5 1 calc R . . . .
H34B H 0.432532 0.507224 0.475447 0.103 Uiso 0.5 1 calc R . . . .
C35 C 0.6996(8) 0.8968(9) 0.500000 0.090(4) Uani 1 2 d S TU P . .
H35 H 0.731132 0.853208 0.500000 0.109 Uiso 1 2 calc RS T P . .
C36 C 0.7220(10) 0.9699(11) 0.500000 0.121(4) Uani 1 2 d S TU P . .
H36 H 0.773729 0.984403 0.500000 0.145 Uiso 1 2 calc RS T P . .
C37 C 0.6670(10) 1.0187(10) 0.500000 0.106(4) Uani 1 2 d S TU P . .
H37 H 0.672363 1.072207 0.500000 0.127 Uiso 1 2 calc RS T P . .
C38 C 0.5955(9) 0.9769(7) 0.500000 0.093(5) Uani 1 2 d S TU P . .
H38A H 0.565221 0.988715 0.524469 0.111 Uiso 0.5 1 calc R . . . .
H38B H 0.565221 0.988715 0.475531 0.111 Uiso 0.5 1 calc R . . . .
Ru3 Ru -0.05161(6) 0.96251(6) 0.000000 0.0627(3) Uani 1 2 d S TU P . .
O9 O -0.0027(3) 0.8964(3) 0.04442(18) 0.0652(14) Uani 1 1 d . . . . .
O10 O 0.0994(3) 0.9704(3) 0.04459(19) 0.0681(15) Uani 1 1 d . . . . .
O11 O 0.3288(5) 0.6408(5) 0.3600(2) 0.104(2) Uani 1 1 d . . . . .
O12 O -0.1581(5) 0.8892(5) 0.000000 0.076(2) Uani 1 2 d DS TU P . .
N3 N 0.2317(4) 0.7817(4) 0.2180(2) 0.0707(19) Uani 1 1 d . . . . .
C39 C 0.0610(5) 0.9163(5) 0.0585(3) 0.063(2) Uani 1 1 d . . . . .
C40 C 0.0922(5) 0.8723(5) 0.0927(3) 0.069(2) Uani 1 1 d . . . . .
C41 C 0.0540(5) 0.8125(5) 0.1091(3) 0.071(2) Uani 1 1 d . . . . .
H41 H 0.007947 0.796259 0.097055 0.086 Uiso 1 1 calc R . . . .
C42 C 0.0814(5) 0.7751(5) 0.1431(3) 0.073(2) Uani 1 1 d . . . . .
H42 H 0.054962 0.732325 0.153362 0.088 Uiso 1 1 calc R . . . .
C43 C 0.1469(5) 0.7994(5) 0.1622(3) 0.068(2) Uani 1 1 d . . . . .
C44 C 0.1727(5) 0.7620(5) 0.1993(3) 0.071(2) Uani 1 1 d . . . . .
H44 H 0.143807 0.721028 0.209729 0.085 Uiso 1 1 calc R . . . .
C45 C 0.2533(6) 0.7455(5) 0.2547(3) 0.074(3) Uani 1 1 d . . . . .
C46 C 0.2057(6) 0.7065(6) 0.2799(3) 0.083(3) Uani 1 1 d . . . . .
H46 H 0.153514 0.703025 0.273179 0.099 Uiso 1 1 calc R . . . .
C47 C 0.2321(6) 0.6715(6) 0.3156(3) 0.081(3) Uani 1 1 d . . . . .
H47 H 0.198265 0.645233 0.333001 0.098 Uiso 1 1 calc R . . . .
C48 C 0.3059(6) 0.6759(7) 0.3244(3) 0.085(3) Uani 1 1 d . . . . .
C49 C 0.4064(7) 0.6448(9) 0.3711(4) 0.124(5) Uani 1 1 d . . . . .
H49A H 0.437751 0.628081 0.348291 0.186 Uiso 1 1 calc GR . . . .
H49B H 0.415520 0.611960 0.394565 0.186 Uiso 1 1 calc GR . . . .
H49C H 0.419308 0.697106 0.378136 0.186 Uiso 1 1 calc GR . . . .
C50 C 0.3554(6) 0.7140(7) 0.3005(4) 0.090(3) Uani 1 1 d . . . . .
H50 H 0.407546 0.716750 0.307427 0.109 Uiso 1 1 calc R . . . .
C51 C 0.3277(5) 0.7496(6) 0.2651(3) 0.081(3) Uani 1 1 d . . . . .
H51 H 0.361667 0.776914 0.248286 0.097 Uiso 1 1 calc R . . . .
C52 C 0.1867(5) 0.8604(5) 0.1461(3) 0.077(3) Uani 1 1 d . . . . .
H52 H 0.231221 0.878369 0.159055 0.093 Uiso 1 1 calc R . . . .
C53 C 0.1603(5) 0.8952(5) 0.1104(3) 0.074(2) Uani 1 1 d D . . . .
H53 H 0.188993 0.934635 0.098311 0.088 Uiso 1 1 calc R . . . .
C54 C -0.1601(8) 0.8193(10) 0.000000 0.137(7) Uani 1 2 d DS TU P . .
H54 H -0.116324 0.788044 0.000000 0.164 Uiso 1 2 calc RS T P . .
C55 C -0.2411(8) 0.7889(11) 0.000000 0.107(4) Uani 1 2 d DS TU P . .
H55 H -0.256949 0.734593 -0.000001 0.128 Uiso 1 2 calc RS T P . .
C56 C -0.2727(16) 0.8523(14) -0.0270(7) 0.128(5) Uani 0.5 1 d D U . . .
H56 H -0.315530 0.852260 -0.046840 0.153 Uiso 0.5 1 calc R . . . .
C57 C -0.2403(6) 0.9167(9) 0.000000 0.113(4) Uani 1 2 d DS TU P . .
H57 H -0.257261 0.970721 0.000000 0.136 Uiso 1 2 calc RS T P . .
O13 O 0.3695(15) 0.9092(16) 0.000000 0.184(7) Uani 0.75 2 d DS TU P . .
C60 C 0.3330(15) 0.8718(14) 0.0368(6) 0.165(7) Uani 0.75 1 d D U . . .
C61 C 0.2477(14) 0.8495(15) 0.0239(5) 0.183(8) Uani 0.75 1 d D U . . .
O14 O 0.500000 1.000000 0.1422(11) 0.238(13) Uani 0.75 2 d S TU P . .
C58 C 0.514(3) 0.910(3) 0.1145(15) 0.272(18) Uani 0.75 1 d . U . . .
C59 C 0.530(3) 0.960(2) 0.0786(15) 0.27(2) Uani 0.75 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ru2 2.2667(11) . ?
Ru1 O1 2.067(5) . ?
Ru1 O1 2.067(5) 6_556 ?
Ru1 O4 2.057(5) . ?
Ru1 O4 2.057(5) 6_556 ?
Ru1 O7 2.328(7) . ?
Ru2 O2 2.054(5) 6_556 ?
Ru2 O2 2.054(5) . ?
Ru2 O5 2.057(5) 6_556 ?
Ru2 O5 2.057(5) . ?
Ru2 O8 2.308(8) . ?
O1 C1 1.278(9) . ?
O2 C1 1.250(9) . ?
O3 C10 1.355(9) . ?
O3 C11 1.431(10) . ?
O4 C16 1.261(8) . ?
O5 C16 1.263(9) . ?
O6 C25 1.373(12) . ?
O6 C26 1.406(16) . ?
O7 C31 1.507(9) 6_556 ?
O7 C31 1.507(9) . ?
O7 C34 1.515(16) . ?
O8 C35 1.413(16) . ?
O8 C38 1.449(16) . ?
N1 C6 1.214(14) . ?
N1 C7 1.426(13) . ?
N2 C21 1.274(11) . ?
N2 C22 1.395(10) . ?
C1 C2 1.463(10) . ?
C2 C3 1.364(12) . ?
C2 C15 1.388(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(14) . ?
C5 C6 1.516(14) . ?
C5 C14 1.362(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(15) . ?
C7 C13 1.403(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(14) . ?
C10 C12 1.375(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.397(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.330(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.477(10) . ?
C17 C18 1.401(11) . ?
C17 C30 1.395(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(12) . ?
C20 C21 1.455(11) . ?
C20 C29 1.361(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(15) . ?
C22 C28 1.374(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(17) . ?
C25 C27 1.412(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.371(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.374(11) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.41(2) . ?
C32 C32 1.81(4) 6_556 ?
C32 H32 1.0000 . ?
C32 C33 1.41(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.551(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.35(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.30(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.46(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Ru3 Ru3 2.254(2) 5_575 ?
Ru3 O9 2.063(6) 6 ?
Ru3 O9 2.063(6) . ?
Ru3 O10 2.068(6) 5_575 ?
Ru3 O10 2.068(6) 2_575 ?
Ru3 O12 2.284(9) . ?
O9 C39 1.267(10) . ?
O10 C39 1.259(10) . ?
O11 C48 1.388(13) . ?
O11 C49 1.420(13) . ?
O12 C54 1.236(18) . ?
O12 C57 1.531(9) . ?
N3 C44 1.259(11) . ?
N3 C45 1.421(12) . ?
C39 C40 1.475(12) . ?
C40 C41 1.366(13) . ?
C40 C53 1.397(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(13) . ?
C43 C44 1.462(13) . ?
C43 C52 1.392(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.368(14) . ?
C45 C51 1.360(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.408(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.338(14) . ?
C48 C50 1.356(16) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.412(15) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.406(13) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.530(10) . ?
C55 H55 1.0000 . ?
C55 C56 1.54(3) 6 ?
C55 C56 1.54(3) . ?
C56 C56 1.78(5) 6 ?
C56 H56 1.0000 . ?
C56 C57 1.555(10) . ?
C57 H57 1.0000 . ?
O13 C60 1.524(10) 6 ?
O13 C60 1.524(10) . ?
C60 C61 1.62(3) . ?
C61 C61 1.57(4) 6 ?
O14 C58 1.85(5) . ?
O14 C58 1.85(5) 2_675 ?
C58 C59 1.50(5) . ?
C59 C59 1.76(8) 2_675 ?

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
Ru2 Ru1 O7 179.1(2) . . ?
O1 Ru1 Ru2 89.13(14) 6_556 . ?
O1 Ru1 Ru2 89.13(14) . . ?
O1 Ru1 O1 89.7(3) . 6_556 ?
O1 Ru1 O7 90.3(2) 6_556 . ?
O1 Ru1 O7 90.3(2) . . ?
O4 Ru1 Ru2 89.75(14) 6_556 . ?
O4 Ru1 Ru2 89.75(14) . . ?
O4 Ru1 O1 90.24(19) . 6_556 ?
O4 Ru1 O1 178.9(2) . . ?
O4 Ru1 O1 178.9(2) 6_556 6_556 ?
O4 Ru1 O1 90.24(19) 6_556 . ?
O4 Ru1 O4 89.8(3) . 6_556 ?
O4 Ru1 O7 90.9(2) 6_556 . ?
O4 Ru1 O7 90.9(2) . . ?
Ru1 Ru2 O8 179.7(2) . . ?
O2 Ru2 Ru1 90.01(14) 6_556 . ?
O2 Ru2 Ru1 90.01(14) . . ?
O2 Ru2 O2 88.0(3) 6_556 . ?
O2 Ru2 O5 178.85(19) . . ?
O2 Ru2 O5 178.85(19) 6_556 6_556 ?
O2 Ru2 O5 91.0(2) . 6_556 ?
O2 Ru2 O5 91.0(2) 6_556 . ?
O2 Ru2 O8 90.2(2) . . ?
O2 Ru2 O8 90.2(2) 6_556 . ?
O5 Ru2 Ru1 89.48(14) 6_556 . ?
O5 Ru2 Ru1 89.48(14) . . ?
O5 Ru2 O5 90.0(3) . 6_556 ?
O5 Ru2 O8 90.3(2) 6_556 . ?
O5 Ru2 O8 90.3(2) . . ?
C1 O1 Ru1 118.0(4) . . ?
C1 O2 Ru2 118.5(4) . . ?
C10 O3 C11 117.3(7) . . ?
C16 O4 Ru1 117.7(5) . . ?
C16 O5 Ru2 117.9(5) . . ?
C25 O6 C26 114.6(11) . . ?
C31 O7 Ru1 121.7(8) . . ?
C31 O7 Ru1 121.7(8) 6_556 . ?
C31 O7 C31 103.3(19) 6_556 . ?
C31 O7 C34 91.7(10) 6_556 . ?
C31 O7 C34 91.7(10) . . ?
C34 O7 Ru1 119.4(7) . . ?
C35 O8 Ru2 128.4(8) . . ?
C35 O8 C38 108.4(10) . . ?
C38 O8 Ru2 123.2(7) . . ?
C6 N1 C7 118.7(12) . . ?
C21 N2 C22 120.2(8) . . ?
O1 C1 C2 117.1(7) . . ?
O2 C1 O1 124.3(6) . . ?
O2 C1 C2 118.5(7) . . ?
C3 C2 C1 122.2(8) . . ?
C3 C2 C15 117.4(8) . . ?
C15 C2 C1 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(10) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.6(11) . . ?
C14 C5 C4 119.4(9) . . ?
C14 C5 C6 118.0(10) . . ?
N1 C6 C5 120.9(13) . . ?
N1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 N1 116.5(11) . . ?
C8 C7 C13 118.4(9) . . ?
C13 C7 N1 125.1(11) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(11) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(10) . . ?
C10 C9 H9 120.1 . . ?
O3 C10 C9 123.9(8) . . ?
O3 C10 C12 116.3(9) . . ?
C12 C10 C9 119.7(8) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12 119.8 . . ?
C10 C12 C13 120.4(10) . . ?
C13 C12 H12 119.8 . . ?
C7 C13 H13 120.1 . . ?
C12 C13 C7 119.8(10) . . ?
C12 C13 H13 120.1 . . ?
C5 C14 H14 120.2 . . ?
C15 C14 C5 119.5(10) . . ?
C15 C14 H14 120.2 . . ?
C2 C15 H15 118.6 . . ?
C14 C15 C2 122.8(9) . . ?
C14 C15 H15 118.6 . . ?
O4 C16 O5 125.0(7) . . ?
O4 C16 C17 117.4(7) . . ?
O5 C16 C17 117.5(6) . . ?
C18 C17 C16 121.0(7) . . ?
C30 C17 C16 120.2(7) . . ?
C30 C17 C18 118.7(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(8) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(8) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.2(8) . . ?
C29 C20 C19 118.6(8) . . ?
C29 C20 C21 122.2(8) . . ?
N2 C21 C20 121.4(8) . . ?
N2 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N2 C22 C23 121.7(9) . . ?
C28 C22 N2 120.2(10) . . ?
C28 C22 C23 118.0(8) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.2(11) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.7(12) . . ?
C25 C24 H24 121.1 . . ?
O6 C25 C27 112.9(12) . . ?
C24 C25 O6 125.8(12) . . ?
C24 C25 C27 121.2(9) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27 120.2 . . ?
C28 C27 C25 119.5(11) . . ?
C28 C27 H27 120.2 . . ?
C22 C28 H28 119.4 . . ?
C27 C28 C22 121.2(10) . . ?
C27 C28 H28 119.4 . . ?
C20 C29 H29 118.9 . . ?
C20 C29 C30 122.3(8) . . ?
C30 C29 H29 118.9 . . ?
C17 C30 H30 120.3 . . ?
C29 C30 C17 119.4(8) . . ?
C29 C30 H30 120.3 . . ?
O7 C31 H31A 110.1 . . ?
O7 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 O7 108.1(14) . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
C31 C32 C32 101.3(10) . 6_556 ?
C31 C32 H32 125.4 . . ?
C31 C32 C33 105.1(15) . . ?
C32 C32 H32 125.4 6_556 . ?
C33 C32 C32 50.1(8) . 6_556 ?
C33 C32 H32 125.4 . . ?
C32 C33 C32 79.8(17) 6_556 . ?
C32 C33 H33 120.5 . . ?
C32 C33 H33 120.5 6_556 . ?
C32 C33 C34 103.8(10) . . ?
C32 C33 C34 103.8(10) 6_556 . ?
C34 C33 H33 120.5 . . ?
O7 C34 C33 99.1(10) . . ?
O7 C34 H34A 112.0 . . ?
O7 C34 H34B 112.0 . . ?
C33 C34 H34A 112.0 . . ?
C33 C34 H34B 112.0 . . ?
H34A C34 H34B 109.6 . . ?
O8 C35 H35 127.1 . . ?
C36 C35 O8 105.7(14) . . ?
C36 C35 H35 127.1 . . ?
C35 C36 H36 122.7 . . ?
C37 C36 C35 114.6(15) . . ?
C37 C36 H36 122.7 . . ?
C36 C37 H37 126.0 . . ?
C36 C37 C38 108.1(15) . . ?
C38 C37 H37 126.0 . . ?
O8 C38 C37 103.1(13) . . ?
O8 C38 H38A 111.1 . . ?
O8 C38 H38B 111.1 . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
Ru3 Ru3 O12 178.5(2) 5_575 . ?
O9 Ru3 Ru3 89.63(17) 6 5_575 ?
O9 Ru3 Ru3 89.63(17) . 5_575 ?
O9 Ru3 O9 90.4(3) 6 . ?
O9 Ru3 O10 179.2(2) 6 2_575 ?
O9 Ru3 O10 179.2(2) . 5_575 ?
O9 Ru3 O10 89.5(2) 6 5_575 ?
O9 Ru3 O10 89.5(2) . 2_575 ?
O9 Ru3 O12 91.4(2) 6 . ?
O9 Ru3 O12 91.4(2) . . ?
O10 Ru3 Ru3 89.61(17) 2_575 5_575 ?
O10 Ru3 Ru3 89.61(17) 5_575 5_575 ?
O10 Ru3 O10 90.6(3) 2_575 5_575 ?
O10 Ru3 O12 89.4(2) 2_575 . ?
O10 Ru3 O12 89.4(2) 5_575 . ?
C39 O9 Ru3 118.4(6) . . ?
C39 O10 Ru3 118.4(5) . 5_575 ?
C48 O11 C49 118.5(11) . . ?
C54 O12 Ru3 126.2(9) . . ?
C54 O12 C57 106.9(11) . . ?
C57 O12 Ru3 126.9(8) . . ?
C44 N3 C45 121.0(9) . . ?
O9 C39 C40 117.8(8) . . ?
O10 C39 O9 123.7(8) . . ?
O10 C39 C40 118.5(8) . . ?
C41 C40 C39 121.6(8) . . ?
C41 C40 C53 118.9(9) . . ?
C53 C40 C39 119.3(8) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.1(9) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(9) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 120.0(9) . . ?
C42 C43 C52 119.2(9) . . ?
C52 C43 C44 120.8(9) . . ?
N3 C44 C43 122.8(9) . . ?
N3 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C46 C45 N3 125.3(9) . . ?
C51 C45 N3 116.8(10) . . ?
C51 C45 C46 117.9(10) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.6(10) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(11) . . ?
C48 C47 H47 120.7 . . ?
C47 C48 O11 116.2(11) . . ?
C47 C48 C50 122.2(11) . . ?
C50 C48 O11 121.6(10) . . ?
O11 C49 H49A 109.5 . . ?
O11 C49 H49B 109.5 . . ?
O11 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50 120.8 . . ?
C48 C50 C51 118.4(10) . . ?
C51 C50 H50 120.8 . . ?
C45 C51 C50 121.4(11) . . ?
C45 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C43 C52 H52 120.3 . . ?
C43 C52 C53 119.4(9) . . ?
C53 C52 H52 120.3 . . ?
C40 C53 C52 120.6(9) . . ?
C40 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
O12 C54 H54 123.9 . . ?
O12 C54 C55 112.2(15) . . ?
C55 C54 H54 123.9 . . ?
C54 C55 H55 126.8 . . ?
C54 C55 C56 94.8(13) . 6 ?
C54 C55 C56 94.8(13) . . ?
C56 C55 H55 126.8 . . ?
C56 C55 H55 126.8 6 . ?
C56 C55 C56 71(2) . 6 ?
C55 C56 C56 54.6(10) . 6 ?
C55 C56 H56 130.8 . . ?
C55 C56 C57 93.9(16) . . ?
C56 C56 H56 130.8 6 . ?
C57 C56 C56 55.1(11) . 6 ?
C57 C56 H56 130.8 . . ?
O12 C57 C56 96.7(14) . . ?
O12 C57 C56 96.7(14) . 6 ?
O12 C57 H57 126.0 . . ?
C56 C57 C56 70(2) . 6 ?
C56 C57 H57 126.0 6 . ?
C56 C57 H57 126.0 . . ?
C60 O13 C60 105(3) . 6 ?
O13 C60 C61 107(2) . . ?
C61 C61 C60 105.2(9) 6 . ?
C58 O14 C58 121(4) . 2_675 ?
C59 C58 O14 85(3) . . ?
C58 C59 C59 111(3) . 2_675 ?

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 0.4(9) . . . . ?
Ru1 O1 C1 C2 179.0(5) . . . . ?
Ru1 O4 C16 O5 -5.1(10) . . . . ?
Ru1 O4 C16 C17 171.7(5) . . . . ?
Ru1 O7 C31 C32 176.9(13) . . . . ?
Ru1 O7 C34 C33 180.0 . . . . ?
Ru2 O2 C1 O1 0.6(9) . . . . ?
Ru2 O2 C1 C2 -178.0(5) . . . . ?
Ru2 O5 C16 O4 5.0(10) . . . . ?
Ru2 O5 C16 C17 -171.8(5) . . . . ?
Ru2 O8 C35 C36 180.0 . . . . ?
Ru2 O8 C38 C37 180.0 . . . . ?
O1 C1 C2 C3 -9.2(11) . . . . ?
O1 C1 C2 C15 171.7(7) . . . . ?
O2 C1 C2 C3 169.6(7) . . . . ?
O2 C1 C2 C15 -9.6(11) . . . . ?
O3 C10 C12 C13 -178.4(8) . . . . ?
O4 C16 C17 C18 10.4(11) . . . . ?
O4 C16 C17 C30 -164.8(7) . . . . ?
O5 C16 C17 C18 -172.6(7) . . . . ?
O5 C16 C17 C30 12.3(11) . . . . ?
O6 C25 C27 C28 178.6(9) . . . . ?
O7 C31 C32 C32 24.9(18) . . . 6_556 ?
O7 C31 C32 C33 -27(2) . . . . ?
O8 C35 C36 C37 0.0 . . . . ?
N1 C7 C8 C9 -175.8(9) . . . . ?
N1 C7 C13 C12 178.1(9) . . . . ?
N2 C22 C23 C24 177.2(9) . . . . ?
N2 C22 C28 C27 -177.4(9) . . . . ?
C1 C2 C3 C4 -177.7(8) . . . . ?
C1 C2 C15 C14 178.2(8) . . . . ?
C2 C3 C4 C5 0.0(15) . . . . ?
C3 C2 C15 C14 -1.1(13) . . . . ?
C3 C4 C5 C6 175.7(9) . . . . ?
C3 C4 C5 C14 -1.9(16) . . . . ?
C4 C5 C6 N1 -5.7(17) . . . . ?
C4 C5 C14 C15 2.4(15) . . . . ?
C5 C14 C15 C2 -0.9(15) . . . . ?
C6 N1 C7 C8 152.5(12) . . . . ?
C6 N1 C7 C13 -26.2(16) . . . . ?
C6 C5 C14 C15 -175.4(9) . . . . ?
C7 N1 C6 C5 -178.3(9) . . . . ?
C7 C8 C9 C10 -1.9(16) . . . . ?
C8 C7 C13 C12 -0.5(15) . . . . ?
C8 C9 C10 O3 -179.0(9) . . . . ?
C8 C9 C10 C12 -1.6(14) . . . . ?
C9 C10 C12 C13 4.0(14) . . . . ?
C10 C12 C13 C7 -2.9(15) . . . . ?
C11 O3 C10 C9 -9.3(13) . . . . ?
C11 O3 C10 C12 173.2(8) . . . . ?
C13 C7 C8 C9 2.9(16) . . . . ?
C14 C5 C6 N1 172.0(11) . . . . ?
C15 C2 C3 C4 1.5(13) . . . . ?
C16 C17 C18 C19 -174.0(8) . . . . ?
C16 C17 C30 C29 172.5(7) . . . . ?
C17 C18 C19 C20 1.7(14) . . . . ?
C18 C17 C30 C29 -2.8(12) . . . . ?
C18 C19 C20 C21 175.4(8) . . . . ?
C18 C19 C20 C29 -3.0(14) . . . . ?
C19 C20 C21 N2 -174.1(9) . . . . ?
C19 C20 C29 C30 1.5(13) . . . . ?
C20 C29 C30 C17 1.5(13) . . . . ?
C21 N2 C22 C23 41.4(14) . . . . ?
C21 N2 C22 C28 -142.7(10) . . . . ?
C21 C20 C29 C30 -176.9(8) . . . . ?
C22 N2 C21 C20 -176.2(8) . . . . ?
C22 C23 C24 C25 -1.7(16) . . . . ?
C23 C22 C28 C27 -1.3(15) . . . . ?
C23 C24 C25 O6 -178.8(10) . . . . ?
C23 C24 C25 C27 2.2(16) . . . . ?
C24 C25 C27 C28 -2.3(16) . . . . ?
C25 C27 C28 C22 1.9(15) . . . . ?
C26 O6 C25 C24 -9.2(15) . . . . ?
C26 O6 C25 C27 169.8(10) . . . . ?
C28 C22 C23 C24 1.3(15) . . . . ?
C29 C20 C21 N2 4.3(14) . . . . ?
C30 C17 C18 C19 1.3(12) . . . . ?
C31 O7 C31 C32 -42(3) 6_556 . . . ?
C31 O7 C34 C33 -51.7(10) . . . . ?
C31 O7 C34 C33 51.7(10) 6_556 . . . ?
C31 C32 C33 C32 92.2(17) . . . 6_556 ?
C31 C32 C33 C34 -9.6(18) . . . . ?
C32 C32 C33 C34 -101.8(10) 6_556 . . . ?
C32 C33 C34 O7 41.3(9) . . . . ?
C32 C33 C34 O7 -41.3(9) 6_556 . . . ?
C34 O7 C31 C32 50.4(19) . . . . ?
C35 O8 C38 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 O8 0.0 . . . . ?
C38 O8 C35 C36 0.0 . . . . ?
Ru3 O9 C39 O10 -6.5(12) . . . . ?
Ru3 O9 C39 C40 174.9(6) . . . . ?
Ru3 O10 C39 O9 6.4(12) 5_575 . . . ?
Ru3 O10 C39 C40 -175.0(6) 5_575 . . . ?
Ru3 O12 C54 C55 180.0 . . . . ?
Ru3 O12 C57 C56 -144.8(11) . . . 6 ?
Ru3 O12 C57 C56 144.8(11) . . . . ?
O9 C39 C40 C41 -0.7(13) . . . . ?
O9 C39 C40 C53 -176.5(8) . . . . ?
O10 C39 C40 C41 -179.4(9) . . . . ?
O10 C39 C40 C53 4.8(13) . . . . ?
O11 C48 C50 C51 -178.8(9) . . . . ?
O12 C54 C55 C56 -35.6(10) . . . 6 ?
O12 C54 C55 C56 35.6(10) . . . . ?
N3 C45 C46 C47 179.2(9) . . . . ?
N3 C45 C51 C50 -178.5(8) . . . . ?
C39 C40 C41 C42 -175.2(9) . . . . ?
C39 C40 C53 C52 172.0(8) . . . . ?
C40 C41 C42 C43 2.5(15) . . . . ?
C41 C40 C53 C52 -4.0(14) . . . . ?
C41 C42 C43 C44 176.6(9) . . . . ?
C41 C42 C43 C52 -2.3(14) . . . . ?
C42 C43 C44 N3 -179.8(9) . . . . ?
C42 C43 C52 C53 -1.0(14) . . . . ?
C43 C52 C53 C40 4.2(14) . . . . ?
C44 N3 C45 C46 -22.2(14) . . . . ?
C44 N3 C45 C51 157.1(9) . . . . ?
C44 C43 C52 C53 -179.9(8) . . . . ?
C45 N3 C44 C43 177.8(8) . . . . ?
C45 C46 C47 C48 -0.9(15) . . . . ?
C46 C45 C51 C50 0.8(14) . . . . ?
C46 C47 C48 O11 179.6(9) . . . . ?
C46 C47 C48 C50 1.1(16) . . . . ?
C47 C48 C50 C51 -0.4(16) . . . . ?
C48 C50 C51 C45 -0.6(15) . . . . ?
C49 O11 C48 C47 -179.1(10) . . . . ?
C49 O11 C48 C50 -0.5(15) . . . . ?
C51 C45 C46 C47 0.0(15) . . . . ?
C52 C43 C44 N3 -1.0(14) . . . . ?
C53 C40 C41 C42 0.6(14) . . . . ?
C54 O12 C57 C56 -35.2(11) . . . . ?
C54 O12 C57 C56 35.2(11) . . . 6 ?
C54 C55 C56 C56 -93.5(9) . . . 6 ?
C54 C55 C56 C57 -52.3(15) . . . . ?
C55 C56 C57 O12 53.9(14) . . . . ?
C55 C56 C57 C56 -41(2) . . . 6 ?
C56 C55 C56 C57 41.1(18) 6 . . . ?
C56 C56 C57 O12 94.7(10) 6 . . . ?
C57 O12 C54 C55 0.0 . . . . ?
O13 C60 C61 C61 19(2) . . . 6 ?
C60 O13 C60 C61 -31(3) 6 . . . ?
O14 C58 C59 C59 -38(4) . . . 2_675 ?
C58 O14 C58 C59 16(2) 2_675 . . . ?

_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 3.139
_oxdiff_exptl_absorpt_empirical_full_min 0.618
