# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1865423'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 O8 Ru2'
_chemical_formula_weight         562.45

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.536(3)
_cell_length_b                   9.886(3)
_cell_length_c                   10.826(3)
_cell_angle_alpha                91.241(10)
_cell_angle_beta                 94.723(10)
_cell_angle_gamma                95.765(10)
_cell_volume                     1011.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19519
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      26.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   0.6502
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.534
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22225
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.337
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             3916
_reflns_number_gt                3740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.6815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0459(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3916
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.56021(2) 0.25214(2) 0.17398(2) 0.01611(8) Uani 1 1 d . . . . .
Ru2 Ru 0.82493(2) 0.36742(2) 0.14169(2) 0.01722(8) Uani 1 1 d . . . . .
O1 O 0.75167(19) -0.00190(18) 0.03161(16) 0.0323(4) Uani 1 1 d . . . . .
O2 O 0.4760(2) 0.2427(3) 0.4804(2) 0.0536(6) Uani 1 1 d . . . . .
O3 O 0.5203(2) 0.1720(2) -0.10149(16) 0.0345(4) Uani 1 1 d . . . . .
O4 O 0.3069(2) 0.0618(2) 0.24630(18) 0.0449(5) Uani 1 1 d . . . . .
O5 O 0.4054(2) 0.5043(2) 0.13877(19) 0.0401(5) Uani 1 1 d . . . . .
O6 O 0.8655(2) 0.2836(2) -0.12805(16) 0.0347(4) Uani 1 1 d . . . . .
O7 O 0.7985(2) 0.66437(19) 0.0708(2) 0.0457(5) Uani 1 1 d . . . . .
O8 O 1.12966(19) 0.3899(2) 0.2491(2) 0.0448(5) Uani 1 1 d . . . . .
C1 C 0.9602(3) 0.0095(3) 0.1677(3) 0.0389(6) Uani 1 1 d . . . . .
H1A H 0.9965 0.0623 0.2409 0.058 Uiso 1 1 calc R U . . .
H1B H 0.9509 -0.0853 0.1865 0.058 Uiso 1 1 calc R U . . .
H1C H 1.0240 0.0249 0.1041 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8175(2) 0.0513(2) 0.1229(2) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.7718(2) 0.1681(2) 0.19336(19) 0.0168(4) Uani 1 1 d . . . . .
C4 C 0.7078(2) 0.1479(2) 0.30440(19) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.6780(3) 0.0124(2) 0.3641(2) 0.0259(5) Uani 1 1 d . . . . .
H5A H 0.6706 -0.0600 0.3013 0.031 Uiso 1 1 calc R U . . .
H5B H 0.5882 0.0096 0.4006 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7947(3) -0.0107(3) 0.4643(3) 0.0419(7) Uani 1 1 d . . . . .
H6A H 0.7731 -0.0972 0.5006 0.063 Uiso 1 1 calc R U . . .
H6B H 0.8833 -0.0094 0.4281 0.063 Uiso 1 1 calc R U . . .
H6C H 0.8010 0.0601 0.5273 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6908(3) 0.3120(4) 0.5973(3) 0.0511(8) Uani 1 1 d . . . . .
H7A H 0.7869 0.3349 0.5788 0.077 Uiso 1 1 calc R U . . .
H7B H 0.6573 0.3886 0.6374 0.077 Uiso 1 1 calc R U . . .
H7C H 0.6863 0.2362 0.6513 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6005(3) 0.2751(3) 0.4798(2) 0.0275(5) Uani 1 1 d . . . . .
C9 C 0.6743(2) 0.2756(2) 0.36096(19) 0.0195(4) Uani 1 1 d . . . . .
C10 C 0.7209(2) 0.3947(2) 0.2989(2) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.6978(3) 0.5318(3) 0.3549(3) 0.0327(6) Uani 1 1 d . . . . .
H11A H 0.6272 0.5195 0.4144 0.039 Uiso 1 1 calc R U . . .
H11B H 0.6626 0.5891 0.2902 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8360(4) 0.6016(3) 0.4196(3) 0.0487(8) Uani 1 1 d . . . . .
H12A H 0.8192 0.6881 0.4544 0.073 Uiso 1 1 calc R U . . .
H12B H 0.8700 0.5455 0.4845 0.073 Uiso 1 1 calc R U . . .
H12C H 0.9054 0.6150 0.3604 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5342(2) 0.1995(2) 0.0010(2) 0.0237(5) Uani 1 1 d . . . . .
C14 C 0.3990(2) 0.1322(3) 0.2193(2) 0.0271(5) Uani 1 1 d . . . . .
C15 C 0.4577(2) 0.4064(3) 0.1494(2) 0.0262(5) Uani 1 1 d . . . . .
C16 C 0.8541(2) 0.3144(2) -0.0283(2) 0.0234(5) Uani 1 1 d . . . . .
C17 C 0.8108(3) 0.5548(3) 0.0962(2) 0.0299(5) Uani 1 1 d . . . . .
C18 C 1.0161(2) 0.3851(2) 0.2064(2) 0.0266(5) 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
Ru1 C15 1.904(3) . ?
Ru1 C13 1.922(2) . ?
Ru1 C14 1.948(2) . ?
Ru1 C9 2.214(2) . ?
Ru1 C4 2.250(2) . ?
Ru1 C3 2.253(2) . ?
Ru1 C10 2.303(2) . ?
Ru1 Ru2 2.7163(7) . ?
Ru2 C18 1.888(2) . ?
Ru2 C17 1.942(3) . ?
Ru2 C16 1.953(2) . ?
Ru2 C10 2.066(2) . ?
Ru2 C3 2.084(2) . ?
O1 C2 1.207(3) . ?
O2 C8 1.199(3) . ?
O3 C13 1.131(3) . ?
O4 C14 1.127(3) . ?
O5 C15 1.136(3) . ?
O6 C16 1.132(3) . ?
O7 C17 1.138(3) . ?
O8 C18 1.138(3) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.492(3) . ?
C3 C4 1.401(3) . ?
C4 C9 1.467(3) . ?
C4 C5 1.511(3) . ?
C5 C6 1.527(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.494(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.516(3) . ?
C9 C10 1.419(3) . ?
C10 C11 1.516(3) . ?
C11 C12 1.533(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
C15 Ru1 C13 92.58(10) . . ?
C15 Ru1 C14 95.17(11) . . ?
C13 Ru1 C14 94.60(10) . . ?
C15 Ru1 C9 107.54(9) . . ?
C13 Ru1 C9 155.65(9) . . ?
C14 Ru1 C9 97.02(9) . . ?
C15 Ru1 C4 145.88(9) . . ?
C13 Ru1 C4 120.39(9) . . ?
C14 Ru1 C4 90.93(9) . . ?
C9 Ru1 C4 38.34(8) . . ?
C15 Ru1 C3 147.91(9) . . ?
C13 Ru1 C3 91.21(9) . . ?
C14 Ru1 C3 116.27(9) . . ?
C9 Ru1 C3 64.46(8) . . ?
C4 Ru1 C3 36.26(8) . . ?
C15 Ru1 C10 86.05(9) . . ?
C13 Ru1 C10 136.18(9) . . ?
C14 Ru1 C10 129.18(9) . . ?
C9 Ru1 C10 36.56(8) . . ?
C4 Ru1 C10 64.59(8) . . ?
C3 Ru1 C10 69.56(8) . . ?
C15 Ru1 Ru2 99.65(8) . . ?
C13 Ru1 Ru2 89.77(7) . . ?
C14 Ru1 Ru2 164.35(7) . . ?
C9 Ru1 Ru2 73.76(6) . . ?
C4 Ru1 Ru2 73.95(6) . . ?
C3 Ru1 Ru2 48.50(6) . . ?
C10 Ru1 Ru2 47.73(6) . . ?
C18 Ru2 C17 98.57(10) . . ?
C18 Ru2 C16 97.91(10) . . ?
C17 Ru2 C16 91.53(11) . . ?
C18 Ru2 C10 102.00(9) . . ?
C17 Ru2 C10 91.48(10) . . ?
C16 Ru2 C10 159.18(9) . . ?
C18 Ru2 C3 97.81(9) . . ?
C17 Ru2 C3 161.88(9) . . ?
C16 Ru2 C3 93.83(9) . . ?
C10 Ru2 C3 77.57(8) . . ?
C18 Ru2 Ru1 144.88(7) . . ?
C17 Ru2 Ru1 107.83(7) . . ?
C16 Ru2 Ru1 103.98(7) . . ?
C10 Ru2 Ru1 55.60(6) . . ?
C3 Ru2 Ru1 54.07(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.7(2) . . ?
O1 C2 C1 121.1(2) . . ?
C3 C2 C1 115.02(19) . . ?
C4 C3 C2 120.75(19) . . ?
C4 C3 Ru2 118.13(15) . . ?
C2 C3 Ru2 120.64(15) . . ?
C4 C3 Ru1 71.76(12) . . ?
C2 C3 Ru1 127.81(14) . . ?
Ru2 C3 Ru1 77.43(7) . . ?
C3 C4 C9 112.34(19) . . ?
C3 C4 C5 125.5(2) . . ?
C9 C4 C5 122.15(19) . . ?
C3 C4 Ru1 71.99(12) . . ?
C9 C4 Ru1 69.48(11) . . ?
C5 C4 Ru1 127.41(15) . . ?
C4 C5 C6 111.2(2) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C7 121.2(2) . . ?
O2 C8 C9 121.8(2) . . ?
C7 C8 C9 117.0(2) . . ?
C10 C9 C4 114.94(19) . . ?
C10 C9 C8 124.5(2) . . ?
C4 C9 C8 120.5(2) . . ?
C10 C9 Ru1 75.15(12) . . ?
C4 C9 Ru1 72.17(11) . . ?
C8 C9 Ru1 123.43(15) . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 Ru2 116.70(15) . . ?
C11 C10 Ru2 124.75(17) . . ?
C9 C10 Ru1 68.29(12) . . ?
C11 C10 Ru1 127.08(16) . . ?
Ru2 C10 Ru1 76.67(7) . . ?
C10 C11 C12 110.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 Ru1 178.1(2) . . ?
O4 C14 Ru1 179.1(2) . . ?
O5 C15 Ru1 174.8(2) . . ?
O6 C16 Ru2 177.3(2) . . ?
O7 C17 Ru2 177.8(2) . . ?
O8 C18 Ru2 176.3(2) . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.153



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1865431'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H6 O12 Ru2'
_chemical_formula_weight         568.33

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.385(5)
_cell_length_b                   11.395(3)
_cell_length_c                   11.933(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.958(13)
_cell_angle_gamma                90
_cell_volume                     1786.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.6139
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.754
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9932
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1758
_reflns_number_gt                1553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+3.1504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1758
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.10623(2) 0.11889(2) 0.80313(2) 0.01425(8) Uani 1 1 d . . . . .
O1 O 0.04589(15) 0.47304(16) 0.87310(18) 0.0239(5) Uani 1 1 d . . . . .
O2 O 0.19344(17) 0.41921(19) 0.8241(2) 0.0383(6) Uani 1 1 d . . . . .
O3 O 0.04894(17) 0.11736(18) 1.04046(18) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.13046(18) -0.15264(18) 0.79821(18) 0.0315(5) Uani 1 1 d . . . . .
O5 O 0.16407(17) 0.1665(2) 0.56895(19) 0.0354(5) Uani 1 1 d . . . . .
O6 O 0.32776(17) 0.1715(2) 0.9105(2) 0.0363(6) Uani 1 1 d . . . . .
C1 C 0.0934(3) 0.5821(3) 0.9182(3) 0.0380(9) Uani 1 1 d . . . . .
H1A H 0.0446 0.6287 0.9509 0.057 Uiso 1 1 calc R U . . .
H1B H 0.1529 0.5646 0.9776 0.057 Uiso 1 1 calc R U . . .
H1C H 0.1150 0.6264 0.8565 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1050(2) 0.4000(2) 0.8252(2) 0.0207(6) Uani 1 1 d . . . . .
C3 C 0.0469(2) 0.2928(2) 0.7811(2) 0.0177(6) Uani 1 1 d . . . . .
C4 C 0.0666(2) 0.1160(2) 0.9513(3) 0.0199(6) Uani 1 1 d . . . . .
C5 C 0.1233(2) -0.0543(3) 0.7993(2) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.1396(2) 0.1448(2) 0.6524(3) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.2453(2) 0.1554(2) 0.8709(3) 0.0217(6) 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
Ru1 C7 1.929(3) . ?
Ru1 C4 1.941(3) . ?
Ru1 C6 1.957(3) . ?
Ru1 C5 1.988(3) . ?
Ru1 C3 2.133(3) . ?
Ru1 Ru1 2.8850(10) 2_556 ?
O1 C2 1.348(3) . ?
O1 C1 1.452(3) . ?
O2 C2 1.206(3) . ?
O3 C4 1.133(4) . ?
O4 C5 1.125(4) . ?
O5 C6 1.133(4) . ?
O6 C7 1.129(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.489(4) . ?
C3 C3 1.331(6) 2_556 ?

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
C7 Ru1 C4 91.76(12) . . ?
C7 Ru1 C6 88.98(12) . . ?
C4 Ru1 C6 171.90(11) . . ?
C7 Ru1 C5 96.76(11) . . ?
C4 Ru1 C5 93.26(11) . . ?
C6 Ru1 C5 94.66(11) . . ?
C7 Ru1 C3 99.13(11) . . ?
C4 Ru1 C3 88.18(11) . . ?
C6 Ru1 C3 83.74(11) . . ?
C5 Ru1 C3 164.00(11) . . ?
C7 Ru1 Ru1 167.54(8) . 2_556 ?
C4 Ru1 Ru1 89.03(8) . 2_556 ?
C6 Ru1 Ru1 88.53(8) . 2_556 ?
C5 Ru1 Ru1 95.61(8) . 2_556 ?
C3 Ru1 Ru1 68.46(7) . 2_556 ?
C2 O1 C1 115.7(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O1 123.3(3) . . ?
O2 C2 C3 126.3(3) . . ?
O1 C2 C3 110.3(2) . . ?
C3 C3 C2 124.82(15) 2_556 . ?
C3 C3 Ru1 111.00(8) 2_556 . ?
C2 C3 Ru1 124.1(2) . . ?
O3 C4 Ru1 175.8(2) . . ?
O4 C5 Ru1 178.1(3) . . ?
O5 C6 Ru1 174.6(3) . . ?
O6 C7 Ru1 176.9(3) . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1865430'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H36 O9 Ru2'
_chemical_formula_weight         826.80

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.457(2)
_cell_length_b                   10.898(2)
_cell_length_c                   19.590(5)
_cell_angle_alpha                88.140(8)
_cell_angle_beta                 83.336(8)
_cell_angle_gamma                84.953(8)
_cell_volume                     1785.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    46633
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8696
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64541
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7020
_reflns_number_gt                6556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.7370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7020
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.322838(16) 0.125157(12) 0.277971(7) 0.01509(5) Uani 1 1 d . . .
Ru2 Ru 0.398938(16) 0.183938(13) 0.141377(7) 0.01500(5) Uani 1 1 d . . .
O2 O 0.13458(18) 0.40068(13) 0.07733(7) 0.0292(3) Uani 1 1 d . . .
O6 O 0.61845(18) 0.23368(15) 0.31852(8) 0.0337(4) Uani 1 1 d . . .
O9 O 0.71131(18) 0.01962(15) 0.11449(9) 0.0348(4) Uani 1 1 d . . .
C34 C 0.3858(2) -0.03886(18) 0.31585(10) 0.0234(4) Uani 1 1 d . . .
C37 C 0.5975(2) 0.08194(18) 0.12510(10) 0.0229(4) Uani 1 1 d . . .
O7 O 0.5729(2) 0.42159(14) 0.11309(8) 0.0365(4) Uani 1 1 d . . .
C33 C 0.5098(2) 0.19255(18) 0.30286(10) 0.0224(4) Uani 1 1 d . . .
C24 C 0.2559(2) 0.29075(16) 0.22769(9) 0.0165(4) Uani 1 1 d . . .
O4 O 0.4111(2) -0.13111(14) 0.34245(9) 0.0372(4) Uani 1 1 d . . .
C36 C 0.3485(2) 0.18009(18) 0.04829(10) 0.0233(4) Uani 1 1 d . . .
C6 C 0.3502(2) -0.27726(18) 0.09301(10) 0.0233(4) Uani 1 1 d . . .
H6 H 0.4344 -0.3158 0.1164 0.028 Uiso 1 1 calc R . .
C17 C -0.1297(2) 0.44044(18) 0.23579(10) 0.0220(4) Uani 1 1 d . . .
H17 H -0.0974 0.3674 0.2602 0.026 Uiso 1 1 calc R . .
O8 O 0.3171(2) 0.17258(16) -0.00582(8) 0.0367(4) Uani 1 1 d . . .
O5 O 0.0981(2) 0.19297(16) 0.40748(8) 0.0401(4) Uani 1 1 d . . .
C22 C 0.0810(2) 0.38328(17) 0.13666(10) 0.0189(4) Uani 1 1 d . . .
C1 C 0.2867(2) -0.15795(17) 0.11016(10) 0.0194(4) Uani 1 1 d . . .
C32 C 0.1813(2) 0.16605(18) 0.35958(10) 0.0246(4) Uani 1 1 d . . .
C8 C 0.2863(2) 0.03281(16) 0.18291(9) 0.0165(4) Uani 1 1 d . . .
C7 C 0.3553(2) -0.09536(17) 0.16521(10) 0.0195(4) Uani 1 1 d . . .
C16 C -0.0531(2) 0.46620(17) 0.17075(10) 0.0194(4) Uani 1 1 d . . .
C35 C 0.5106(2) 0.33418(19) 0.12329(10) 0.0234(4) Uani 1 1 d . . .
C2 C 0.1625(2) -0.10315(18) 0.07596(10) 0.0241(4) Uani 1 1 d . . .
H2 H 0.1174 -0.0225 0.0875 0.029 Uiso 1 1 calc R . .
C31 C 0.0488(2) 0.16976(16) 0.19160(9) 0.0171(4) Uani 1 1 d . . .
C25 C 0.2978(2) 0.41779(17) 0.24585(9) 0.0188(4) Uani 1 1 d . . .
H25A H 0.2614 0.4790 0.2113 0.023 Uiso 1 1 calc R . .
H25B H 0.4154 0.4176 0.2439 0.023 Uiso 1 1 calc R . .
C21 C -0.1024(2) 0.57374(18) 0.13534(11) 0.0265(4) Uani 1 1 d . . .
H21 H -0.0522 0.5914 0.0906 0.032 Uiso 1 1 calc R . .
C18 C -0.2530(3) 0.5213(2) 0.26507(11) 0.0276(4) Uani 1 1 d . . .
H18 H -0.3056 0.5032 0.3093 0.033 Uiso 1 1 calc R . .
C9 C 0.1325(2) 0.05496(16) 0.21905(9) 0.0166(4) Uani 1 1 d . . .
C10 C 0.0313(2) -0.04827(17) 0.24603(10) 0.0207(4) Uani 1 1 d . . .
H10A H 0.1020 -0.1254 0.2480 0.025 Uiso 1 1 calc R . .
H10B H -0.0454 -0.0601 0.2128 0.025 Uiso 1 1 calc R . .
C23 C 0.1508(2) 0.27609(16) 0.17854(9) 0.0163(4) Uani 1 1 d . . .
C28 C 0.1825(3) 0.62604(19) 0.40613(11) 0.0307(5) Uani 1 1 d . . .
H28A H 0.1897 0.7156 0.4104 0.037 Uiso 1 1 calc R . .
H28B H 0.0681 0.6108 0.4138 0.037 Uiso 1 1 calc R . .
C5 C 0.2917(3) -0.33945(19) 0.04253(11) 0.0287(5) Uani 1 1 d . . .
H5 H 0.3353 -0.4206 0.0313 0.034 Uiso 1 1 calc R . .
C26 C 0.2210(2) 0.45635(17) 0.31767(10) 0.0215(4) Uani 1 1 d . . .
H26A H 0.1047 0.4480 0.3212 0.026 Uiso 1 1 calc R . .
H26B H 0.2662 0.4002 0.3526 0.026 Uiso 1 1 calc R . .
C19 C -0.2995(2) 0.62807(19) 0.23004(12) 0.0286(5) Uani 1 1 d . . .
H19 H -0.3834 0.6836 0.2504 0.034 Uiso 1 1 calc R . .
C27 C 0.2485(3) 0.58897(19) 0.33299(11) 0.0307(5) Uani 1 1 d . . .
H27A H 0.1969 0.6453 0.2999 0.037 Uiso 1 1 calc R . .
H27B H 0.3646 0.5987 0.3261 0.037 Uiso 1 1 calc R . .
C20 C -0.2241(3) 0.65433(19) 0.16532(12) 0.0302(5) Uani 1 1 d . . .
H20 H -0.2560 0.7280 0.1415 0.036 Uiso 1 1 calc R . .
C3 C 0.1044(3) -0.1663(2) 0.02504(11) 0.0302(5) Uani 1 1 d . . .
H3 H 0.0197 -0.1287 0.0017 0.036 Uiso 1 1 calc R . .
C4 C 0.1693(3) -0.2836(2) 0.00821(11) 0.0316(5) Uani 1 1 d . . .
H4 H 0.1299 -0.3262 -0.0270 0.038 Uiso 1 1 calc R . .
C11 C -0.0621(3) -0.02812(19) 0.31672(11) 0.0271(4) Uani 1 1 d . . .
H11A H 0.0140 -0.0174 0.3504 0.033 Uiso 1 1 calc R . .
H11B H -0.1332 0.0488 0.3151 0.033 Uiso 1 1 calc R . .
C13 C -0.2535(3) -0.1125(2) 0.41208(11) 0.0345(5) Uani 1 1 d . . .
H13A H -0.1801 -0.0848 0.4431 0.041 Uiso 1 1 calc R . .
H13B H -0.3397 -0.0458 0.4084 0.041 Uiso 1 1 calc R . .
C29 C 0.2675(4) 0.5587(3) 0.46137(13) 0.0454(6) Uani 1 1 d . . .
H29A H 0.3823 0.5730 0.4535 0.055 Uiso 1 1 calc R . .
H29B H 0.2589 0.4692 0.4578 0.055 Uiso 1 1 calc R . .
C12 C -0.1620(3) -0.1334(2) 0.34120(11) 0.0285(4) Uani 1 1 d . . .
H12A H -0.0911 -0.2105 0.3426 0.034 Uiso 1 1 calc R . .
H12B H -0.2388 -0.1438 0.3078 0.034 Uiso 1 1 calc R . .
C14 C -0.3269(3) -0.2269(2) 0.44364(12) 0.0391(6) Uani 1 1 d . . .
H14A H -0.3810 -0.2655 0.4087 0.047 Uiso 1 1 calc R . .
H14B H -0.2408 -0.2870 0.4572 0.047 Uiso 1 1 calc R . .
C15 C -0.4468(3) -0.1979(3) 0.50628(13) 0.0518(7) Uani 1 1 d . . .
H15A H -0.3983 -0.1493 0.5383 0.078 Uiso 1 1 calc R . .
H15B H -0.4776 -0.2750 0.5291 0.078 Uiso 1 1 calc R . .
H15C H -0.5417 -0.1507 0.4918 0.078 Uiso 1 1 calc R . .
C30 C 0.2016(4) 0.5983(3) 0.53362(14) 0.0587(8) Uani 1 1 d . . .
H30A H 0.2052 0.6875 0.5370 0.088 Uiso 1 1 calc R . .
H30B H 0.2663 0.5556 0.5669 0.088 Uiso 1 1 calc R . .
H30C H 0.0908 0.5773 0.5434 0.088 Uiso 1 1 calc R . .
O3 O -0.08841(17) 0.17557(13) 0.17911(8) 0.0285(3) Uani 1 1 d . . .
O1 O 0.46727(19) -0.14562(13) 0.19218(8) 0.0322(4) 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
Ru1 C33 1.919(2) . ?
Ru1 C32 1.923(2) . ?
Ru1 C34 1.967(2) . ?
Ru1 C24 2.0933(18) . ?
Ru1 C8 2.2104(18) . ?
Ru1 C9 2.2836(18) . ?
Ru1 Ru2 2.7471(6) . ?
Ru2 C36 1.923(2) . ?
Ru2 C37 1.931(2) . ?
Ru2 C35 1.963(2) . ?
Ru2 C8 2.0715(19) . ?
Ru2 C24 2.2546(18) . ?
Ru2 C23 2.2942(18) . ?
O2 C22 1.213(2) . ?
O6 C33 1.134(3) . ?
O9 C37 1.131(2) . ?
C34 O4 1.132(2) . ?
O7 C35 1.130(3) . ?
C24 C23 1.405(3) . ?
C24 C25 1.522(2) . ?
C36 O8 1.129(3) . ?
C6 C5 1.378(3) . ?
C6 C1 1.398(3) . ?
C6 H6 0.9500 . ?
C17 C18 1.388(3) . ?
C17 C16 1.392(3) . ?
C17 H17 0.9500 . ?
O5 C32 1.136(3) . ?
C22 C16 1.494(3) . ?
C22 C23 1.522(2) . ?
C1 C2 1.392(3) . ?
C1 C7 1.492(3) . ?
C8 C9 1.412(3) . ?
C8 C7 1.501(2) . ?
C7 O1 1.218(2) . ?
C16 C21 1.399(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C31 O3 1.210(2) . ?
C31 C9 1.498(2) . ?
C31 C23 1.503(2) . ?
C25 C26 1.535(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C21 C20 1.382(3) . ?
C21 H21 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C9 C10 1.518(3) . ?
C10 C11 1.525(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C28 C29 1.504(4) . ?
C28 C27 1.530(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C5 C4 1.385(3) . ?
C5 H5 0.9500 . ?
C26 C27 1.528(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C20 H20 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.522(3) . ?
C13 C12 1.523(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C29 C30 1.521(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
C33 Ru1 C32 98.27(9) . . ?
C33 Ru1 C34 92.55(8) . . ?
C32 Ru1 C34 91.89(9) . . ?
C33 Ru1 C24 90.62(8) . . ?
C32 Ru1 C24 92.76(8) . . ?
C34 Ru1 C24 173.95(7) . . ?
C33 Ru1 C8 129.79(8) . . ?
C32 Ru1 C8 131.93(8) . . ?
C34 Ru1 C8 87.41(7) . . ?
C24 Ru1 C8 86.60(7) . . ?
C33 Ru1 C9 164.49(7) . . ?
C32 Ru1 C9 95.70(8) . . ?
C34 Ru1 C9 93.70(7) . . ?
C24 Ru1 C9 81.98(7) . . ?
C8 Ru1 C9 36.59(7) . . ?
C33 Ru1 Ru2 92.11(6) . . ?
C32 Ru1 Ru2 144.87(6) . . ?
C34 Ru1 Ru2 121.20(6) . . ?
C24 Ru1 Ru2 53.47(5) . . ?
C8 Ru1 Ru2 47.90(5) . . ?
C9 Ru1 Ru2 72.52(5) . . ?
C36 Ru2 C37 95.04(8) . . ?
C36 Ru2 C35 92.56(8) . . ?
C37 Ru2 C35 91.21(8) . . ?
C36 Ru2 C8 99.91(8) . . ?
C37 Ru2 C8 89.95(8) . . ?
C35 Ru2 C8 167.32(8) . . ?
C36 Ru2 C24 126.10(8) . . ?
C37 Ru2 C24 138.76(7) . . ?
C35 Ru2 C24 84.84(7) . . ?
C8 Ru2 C24 85.97(7) . . ?
C36 Ru2 C23 92.05(8) . . ?
C37 Ru2 C23 168.19(7) . . ?
C35 Ru2 C23 97.92(7) . . ?
C8 Ru2 C23 79.51(7) . . ?
C24 Ru2 C23 35.98(6) . . ?
C36 Ru2 Ru1 148.71(6) . . ?
C37 Ru2 Ru1 98.65(6) . . ?
C35 Ru2 Ru1 115.03(6) . . ?
C8 Ru2 Ru1 52.35(5) . . ?
C24 Ru2 Ru1 48.25(5) . . ?
C23 Ru2 Ru1 70.70(5) . . ?
O4 C34 Ru1 173.68(19) . . ?
O9 C37 Ru2 177.78(18) . . ?
O6 C33 Ru1 178.67(19) . . ?
C23 C24 C25 121.36(16) . . ?
C23 C24 Ru1 112.88(13) . . ?
C25 C24 Ru1 125.43(13) . . ?
C23 C24 Ru2 73.54(10) . . ?
C25 C24 Ru2 121.28(12) . . ?
Ru1 C24 Ru2 78.27(6) . . ?
O8 C36 Ru2 176.91(18) . . ?
C5 C6 C1 120.54(19) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C18 C17 C16 120.06(18) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O2 C22 C16 121.38(17) . . ?
O2 C22 C23 120.32(17) . . ?
C16 C22 C23 118.30(16) . . ?
C2 C1 C6 119.09(18) . . ?
C2 C1 C7 122.88(17) . . ?
C6 C1 C7 118.03(17) . . ?
O5 C32 Ru1 178.44(19) . . ?
C9 C8 C7 121.38(16) . . ?
C9 C8 Ru2 117.56(13) . . ?
C7 C8 Ru2 120.35(13) . . ?
C9 C8 Ru1 74.53(10) . . ?
C7 C8 Ru1 123.69(12) . . ?
Ru2 C8 Ru1 79.75(6) . . ?
O1 C7 C1 120.44(17) . . ?
O1 C7 C8 122.04(17) . . ?
C1 C7 C8 117.44(16) . . ?
C17 C16 C21 119.35(18) . . ?
C17 C16 C22 122.61(17) . . ?
C21 C16 C22 118.04(18) . . ?
O7 C35 Ru2 179.03(19) . . ?
C3 C2 C1 120.02(19) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
O3 C31 C9 122.80(17) . . ?
O3 C31 C23 122.57(16) . . ?
C9 C31 C23 114.59(15) . . ?
C24 C25 C26 112.26(15) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C20 C21 C16 120.09(19) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C8 C9 C31 110.22(15) . . ?
C8 C9 C10 122.60(16) . . ?
C31 C9 C10 117.79(15) . . ?
C8 C9 Ru1 68.88(10) . . ?
C31 C9 Ru1 104.12(11) . . ?
C10 C9 Ru1 123.05(12) . . ?
C9 C10 C11 115.32(16) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C24 C23 C31 115.60(16) . . ?
C24 C23 C22 122.97(16) . . ?
C31 C23 C22 115.30(15) . . ?
C24 C23 Ru2 70.48(10) . . ?
C31 C23 Ru2 103.69(11) . . ?
C22 C23 Ru2 119.11(12) . . ?
C29 C28 C27 114.23(19) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C6 C5 C4 119.96(19) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C27 C26 C25 112.29(16) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C18 C19 C20 120.12(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C26 C27 C28 112.96(17) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C21 C20 C19 120.20(19) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C12 C11 C10 113.29(17) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C14 C13 C12 113.4(2) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C28 C29 C30 113.3(2) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C11 C12 C13 112.74(18) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C15 C14 C13 112.4(2) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1865427'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 O9 Ru2'
_chemical_formula_weight         590.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.632(5)
_cell_length_b                   15.540(4)
_cell_length_c                   9.194(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2090.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    19033
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   0.6682
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.493
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22236
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.077
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4072
_reflns_number_gt                3910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+3.2517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4072
_refine_ls_number_parameters     272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.12407(2) 0.86475(2) 0.60524(5) 0.01483(10) Uani 1 1 d . . . . .
Ru2 Ru 0.22771(2) 0.99756(2) 0.71618(7) 0.01476(10) Uani 1 1 d . . . . .
O1 O 0.0987(4) 0.9187(3) 1.0071(6) 0.0483(13) Uani 1 1 d . . . . .
O2 O 0.2328(3) 0.7566(3) 0.3316(5) 0.0386(11) Uani 1 1 d . . . . .
O3 O 0.0955(3) 0.6704(3) 0.5819(6) 0.0377(12) Uani 1 1 d . . . . .
O4 O 0.0282(3) 0.8982(3) 0.3113(5) 0.0367(11) Uani 1 1 d . . . . .
O5 O -0.0552(3) 0.9090(3) 0.7558(5) 0.0348(11) Uani 1 1 d . . . . .
O6 O 0.4090(3) 1.0943(3) 0.7174(6) 0.0382(10) Uani 1 1 d . . . . .
O7 O 0.1199(3) 1.1379(3) 0.5608(5) 0.0327(12) Uani 1 1 d . . . . .
O8 O 0.1856(4) 1.0873(3) 1.0098(6) 0.0439(12) Uani 1 1 d . . . . .
O9 O 0.3892(3) 0.7805(3) 0.6774(5) 0.0340(10) Uani 1 1 d . . . . .
C1 C 0.1267(5) 0.7675(5) 0.9948(8) 0.0443(18) Uani 1 1 d . . . . .
H1A H 0.1607 0.7292 0.9296 0.067 Uiso 1 1 calc R U . . .
H1B H 0.1515 0.7628 1.0935 0.067 Uiso 1 1 calc R U . . .
H1C H 0.0621 0.7509 0.9954 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1357(4) 0.8600(4) 0.9420(6) 0.0270(14) Uani 1 1 d . . . . .
C3 C 0.1858(4) 0.8720(3) 0.8024(5) 0.0155(10) Uani 1 1 d . . . . .
C4 C 0.2850(4) 0.8708(3) 0.8049(6) 0.0203(11) Uani 1 1 d . . . . .
C5 C 0.3407(4) 0.8650(4) 0.9431(7) 0.0302(14) Uani 1 1 d . . . . .
H5A H 0.3026 0.8858 1.0249 0.036 Uiso 1 1 calc R U . . .
H5B H 0.3547 0.8036 0.9618 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4286(5) 0.9143(5) 0.9437(9) 0.0448(19) Uani 1 1 d . . . . .
H6A H 0.4594 0.9064 1.0374 0.067 Uiso 1 1 calc R U . . .
H6B H 0.4681 0.8932 0.8654 0.067 Uiso 1 1 calc R U . . .
H6C H 0.4159 0.9755 0.9286 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3909(4) 0.7855(5) 0.3558(8) 0.0370(16) Uani 1 1 d . . . . .
H7A H 0.4291 0.8175 0.4246 0.055 Uiso 1 1 calc R U . . .
H7B H 0.4097 0.7249 0.3550 0.055 Uiso 1 1 calc R U . . .
H7C H 0.3981 0.8098 0.2582 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2923(4) 0.7917(4) 0.4015(6) 0.0213(12) Uani 1 1 d . . . . .
C9 C 0.2714(3) 0.8453(3) 0.5352(6) 0.0161(10) Uani 1 1 d . . . . .
C10 C 0.2449(4) 0.9345(3) 0.5202(6) 0.0186(11) Uani 1 1 d . . . . .
C11 C 0.2470(4) 0.9749(4) 0.3700(6) 0.0211(11) Uani 1 1 d . . . . .
H11A H 0.1963 1.0169 0.3614 0.025 Uiso 1 1 calc R U . . .
H11B H 0.2375 0.9296 0.2957 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3377(5) 1.0204(5) 0.3414(8) 0.0365(15) Uani 1 1 d . . . . .
H12A H 0.3369 1.0458 0.2439 0.055 Uiso 1 1 calc R U . . .
H12B H 0.3466 1.0659 0.4139 0.055 Uiso 1 1 calc R U . . .
H12C H 0.3878 0.9788 0.3482 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1039(3) 0.7427(3) 0.5885(7) 0.0234(12) Uani 1 1 d . . . . .
C14 C 0.0663(4) 0.8861(4) 0.4150(7) 0.0221(12) Uani 1 1 d . . . . .
C15 C 0.0100(4) 0.8935(4) 0.6990(7) 0.0239(11) Uani 1 1 d . . . . .
C16 C 0.3420(4) 1.0582(3) 0.7183(7) 0.0244(11) Uani 1 1 d . . . . .
C17 C 0.1598(4) 1.0858(3) 0.6202(7) 0.0225(11) Uani 1 1 d . . . . .
C18 C 0.1962(4) 1.0503(4) 0.9048(6) 0.0234(12) Uani 1 1 d . . . . .
C19 C 0.3228(4) 0.8279(3) 0.6722(6) 0.0202(11) 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
Ru1 C13 1.925(5) . ?
Ru1 C15 1.931(6) . ?
Ru1 C14 1.971(6) . ?
Ru1 C3 2.028(5) . ?
Ru1 C10 2.217(5) . ?
Ru1 C9 2.271(5) . ?
Ru1 Ru2 2.7567(8) . ?
Ru2 C17 1.910(6) . ?
Ru2 C16 1.919(5) . ?
Ru2 C18 1.974(6) . ?
Ru2 C10 2.067(5) . ?
Ru2 C3 2.194(5) . ?
Ru2 C4 2.290(5) . ?
O1 C2 1.219(8) . ?
O2 C8 1.212(7) . ?
O3 C13 1.132(7) . ?
O4 C14 1.120(7) . ?
O5 C15 1.114(7) . ?
O6 C16 1.131(7) . ?
O7 C17 1.137(7) . ?
O8 C18 1.134(8) . ?
O9 C19 1.220(7) . ?
C1 C2 1.523(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.489(7) . ?
C3 C4 1.452(8) . ?
C4 C19 1.497(8) . ?
C4 C5 1.513(8) . ?
C5 C6 1.497(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.505(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.515(8) . ?
C9 C10 1.446(7) . ?
C9 C19 1.492(7) . ?
C10 C11 1.517(7) . ?
C11 C12 1.527(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
C13 Ru1 C15 97.5(2) . . ?
C13 Ru1 C14 91.6(2) . . ?
C15 Ru1 C14 89.2(2) . . ?
C13 Ru1 C3 101.2(2) . . ?
C15 Ru1 C3 88.5(2) . . ?
C14 Ru1 C3 167.1(2) . . ?
C13 Ru1 C10 125.2(2) . . ?
C15 Ru1 C10 137.2(2) . . ?
C14 Ru1 C10 87.0(2) . . ?
C3 Ru1 C10 86.2(2) . . ?
C13 Ru1 C9 89.5(2) . . ?
C15 Ru1 C9 168.0(2) . . ?
C14 Ru1 C9 100.3(2) . . ?
C3 Ru1 C9 80.7(2) . . ?
C10 Ru1 C9 37.56(19) . . ?
C13 Ru1 Ru2 148.37(16) . . ?
C15 Ru1 Ru2 97.87(17) . . ?
C14 Ru1 Ru2 116.01(16) . . ?
C3 Ru1 Ru2 51.89(13) . . ?
C10 Ru1 Ru2 47.60(14) . . ?
C9 Ru1 Ru2 71.47(13) . . ?
C17 Ru2 C16 96.0(2) . . ?
C17 Ru2 C18 89.2(2) . . ?
C16 Ru2 C18 89.5(2) . . ?
C17 Ru2 C10 90.1(2) . . ?
C16 Ru2 C10 97.8(2) . . ?
C18 Ru2 C10 172.8(2) . . ?
C17 Ru2 C3 131.3(2) . . ?
C16 Ru2 C3 132.6(2) . . ?
C18 Ru2 C3 89.2(2) . . ?
C10 Ru2 C3 85.84(19) . . ?
C17 Ru2 C4 166.5(2) . . ?
C16 Ru2 C4 95.7(2) . . ?
C18 Ru2 C4 97.5(2) . . ?
C10 Ru2 C4 81.8(2) . . ?
C3 Ru2 C4 37.7(2) . . ?
C17 Ru2 Ru1 94.63(16) . . ?
C16 Ru2 Ru1 148.27(17) . . ?
C18 Ru2 Ru1 120.52(16) . . ?
C10 Ru2 Ru1 52.37(14) . . ?
C3 Ru2 Ru1 46.69(13) . . ?
C4 Ru2 Ru1 71.91(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.2(5) . . ?
O1 C2 C1 120.8(6) . . ?
C3 C2 C1 115.8(5) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 Ru1 117.3(4) . . ?
C2 C3 Ru1 122.9(4) . . ?
C4 C3 Ru2 74.8(3) . . ?
C2 C3 Ru2 124.1(4) . . ?
Ru1 C3 Ru2 81.42(17) . . ?
C3 C4 C19 111.3(4) . . ?
C3 C4 C5 123.5(5) . . ?
C19 C4 C5 117.3(5) . . ?
C3 C4 Ru2 67.5(3) . . ?
C19 C4 Ru2 103.2(3) . . ?
C5 C4 Ru2 123.2(4) . . ?
C6 C5 C4 115.8(5) . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C7 120.8(5) . . ?
O2 C8 C9 122.2(5) . . ?
C7 C8 C9 117.1(5) . . ?
C10 C9 C19 112.9(5) . . ?
C10 C9 C8 120.2(5) . . ?
C19 C9 C8 118.9(4) . . ?
C10 C9 Ru1 69.2(3) . . ?
C19 C9 Ru1 105.3(3) . . ?
C8 C9 Ru1 119.7(4) . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 Ru2 113.8(4) . . ?
C11 C10 Ru2 126.8(4) . . ?
C9 C10 Ru1 73.2(3) . . ?
C11 C10 Ru1 122.6(4) . . ?
Ru2 C10 Ru1 80.03(19) . . ?
C10 C11 C12 111.4(5) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 Ru1 176.9(5) . . ?
O4 C14 Ru1 175.6(5) . . ?
O5 C15 Ru1 178.4(6) . . ?
O6 C16 Ru2 178.9(6) . . ?
O7 C17 Ru2 178.8(6) . . ?
O8 C18 Ru2 172.2(5) . . ?
O9 C19 C9 123.0(5) . . ?
O9 C19 C4 122.1(5) . . ?
C9 C19 C4 114.9(4) . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1865428'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 O8 Ru2'
_chemical_formula_weight         658.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9800(14)
_cell_length_b                   8.6097(16)
_cell_length_c                   18.970(3)
_cell_angle_alpha                86.303(5)
_cell_angle_beta                 88.063(6)
_cell_angle_gamma                74.729(5)
_cell_volume                     1254.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    36197
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.40

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   0.6914
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.251
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45958
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.456
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4922
_reflns_number_gt                4710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+0.9064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0243(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4922
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.35750(2) 0.51221(2) 0.26100(2) 0.01548(6) Uani 1 1 d . . . . .
Ru2 Ru 0.51250(2) 0.75767(2) 0.26704(2) 0.01430(6) Uani 1 1 d . . . . .
O1 O 0.58988(18) 0.59466(18) 0.09404(7) 0.0336(3) Uani 1 1 d . . . . .
O4 O 0.3740(2) 0.32470(16) 0.40621(7) 0.0327(3) Uani 1 1 d . . . . .
O8 O 0.73955(19) 0.47331(17) 0.35232(9) 0.0388(4) Uani 1 1 d . . . . .
C15 C 0.1769(2) 0.73620(18) 0.38323(8) 0.0164(3) Uani 1 1 d . . . . .
O6 O 0.81880(19) 0.79419(19) 0.17248(8) 0.0396(4) Uani 1 1 d . . . . .
C24 C 0.7041(2) 0.7786(2) 0.20678(10) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.3707(2) 0.6868(2) 0.18122(8) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.3692(2) 0.3881(2) 0.35207(10) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.2487(2) 0.9877(2) 0.13849(9) 0.0210(3) Uani 1 1 d . . . . .
C17 C -0.0554(3) 0.7009(3) 0.46290(10) 0.0335(4) Uani 1 1 d . . . . .
H17 H -0.1614 0.6712 0.4706 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4362(2) 0.6385(2) 0.10921(9) 0.0237(4) Uani 1 1 d . . . . .
C26 C 0.6446(2) 0.5703(2) 0.31891(10) 0.0245(4) Uani 1 1 d . . . . .
C6 C 0.0765(3) 1.0755(3) 0.12712(11) 0.0375(5) Uani 1 1 d . . . . .
H6 H -0.0146 1.0480 0.1544 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0198(3) 0.7535(3) 0.51771(10) 0.0327(4) Uani 1 1 d . . . . .
H18 H -0.0345 0.7618 0.5631 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2526(3) 0.7863(3) 0.43909(10) 0.0320(4) Uani 1 1 d . . . . .
H20 H 0.3587 0.8159 0.4318 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3778(3) 1.0324(3) 0.09877(12) 0.0376(5) Uani 1 1 d . . . . .
H10 H 0.4959 0.9765 0.1066 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0231(3) 0.6910(3) 0.39648(10) 0.0306(4) Uani 1 1 d . . . . .
H16 H -0.0290 0.6526 0.3593 0.037 Uiso 1 1 calc R U . . .
C1 C 0.2972(3) 0.6404(3) 0.05706(11) 0.0407(5) Uani 1 1 d . . . . .
H1A H 0.2355 0.7522 0.0438 0.061 Uiso 1 1 calc R U . . .
H1B H 0.2149 0.5839 0.0787 0.061 Uiso 1 1 calc R U . . .
H1C H 0.3508 0.5864 0.0149 0.061 Uiso 1 1 calc R U . . .
C19 C 0.1744(3) 0.7938(3) 0.50598(11) 0.0437(6) Uani 1 1 d . . . . .
H19 H 0.2286 0.8272 0.5440 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3375(3) 1.1583(3) 0.04732(13) 0.0464(6) Uani 1 1 d . . . . .
H9 H 0.4284 1.1874 0.0205 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1697(3) 1.2405(3) 0.03480(12) 0.0433(5) Uani 1 1 d . . . . .
H8 H 0.1432 1.3231 -0.0019 0.052 Uiso 1 1 calc R U . . .
C7 C 0.0375(3) 1.2025(3) 0.07620(13) 0.0482(6) Uani 1 1 d . . . . .
H7 H -0.0794 1.2634 0.0697 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2488(2) 0.72728(19) 0.30952(8) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.02237(19) 0.44651(18) 0.21768(9) 0.0387(3) Uani 1 1 d . . . . .
O3 O 0.6064(2) 0.23024(19) 0.18626(9) 0.0472(4) Uani 1 1 d . . . . .
C4 C 0.2840(2) 0.85062(19) 0.19324(8) 0.0170(3) Uani 1 1 d . . . . .
C13 C 0.22304(19) 0.87059(19) 0.26542(8) 0.0153(3) Uani 1 1 d . . . . .
C23 C 0.1504(2) 0.4674(2) 0.23429(9) 0.0237(4) Uani 1 1 d . . . . .
C21 C 0.5136(3) 0.3329(2) 0.21343(10) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.22014(17) 1.12954(15) 0.30380(7) 0.0277(3) Uani 1 1 d . . . . .
C12 C 0.1376(2) 1.03616(19) 0.29201(8) 0.0179(3) Uani 1 1 d . . . . .
C25 C 0.5581(2) 0.9126(2) 0.32799(10) 0.0254(4) Uani 1 1 d . . . . .
C11 C -0.0550(2) 1.0734(2) 0.30543(12) 0.0321(4) Uani 1 1 d . . . . .
H11A H -0.0780 1.0278 0.3523 0.048 Uiso 1 1 calc R U . . .
H11B H -0.1084 1.0262 0.2694 0.048 Uiso 1 1 calc R U . . .
H11C H -0.1043 1.1905 0.3033 0.048 Uiso 1 1 calc R U . . .
O7 O 0.59039(18) 0.99964(19) 0.36434(9) 0.0403(4) 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
Ru1 C23 1.8856(18) . ?
Ru1 C21 1.9597(19) . ?
Ru1 C22 1.9633(18) . ?
Ru1 C3 2.0836(16) . ?
Ru1 C14 2.0852(16) . ?
Ru1 Ru2 2.7253(4) . ?
Ru2 C26 1.9109(19) . ?
Ru2 C24 1.9177(18) . ?
Ru2 C25 1.9319(19) . ?
Ru2 C3 2.2180(16) . ?
Ru2 C13 2.2583(16) . ?
Ru2 C4 2.2768(16) . ?
Ru2 C14 2.3012(15) . ?
O1 C2 1.215(2) . ?
O4 C22 1.129(2) . ?
O8 C26 1.142(2) . ?
C15 C20 1.383(2) . ?
C15 C16 1.393(2) . ?
C15 C14 1.492(2) . ?
O6 C24 1.137(2) . ?
C3 C4 1.427(2) . ?
C3 C2 1.491(2) . ?
C5 C10 1.377(3) . ?
C5 C6 1.400(3) . ?
C5 C4 1.496(2) . ?
C17 C18 1.375(3) . ?
C17 C16 1.386(3) . ?
C2 C1 1.507(3) . ?
C6 C7 1.389(3) . ?
C18 C19 1.374(3) . ?
C20 C19 1.393(3) . ?
C10 C9 1.390(3) . ?
C9 C8 1.360(4) . ?
C8 C7 1.389(4) . ?
C14 C13 1.418(2) . ?
O5 C23 1.141(2) . ?
O3 C21 1.133(2) . ?
C4 C13 1.443(2) . ?
C13 C12 1.520(2) . ?
O2 C12 1.201(2) . ?
C12 C11 1.501(2) . ?
C25 O7 1.133(2) . ?

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
C23 Ru1 C21 95.54(8) . . ?
C23 Ru1 C22 94.16(7) . . ?
C21 Ru1 C22 93.30(8) . . ?
C23 Ru1 C3 98.51(7) . . ?
C21 Ru1 C3 95.32(7) . . ?
C22 Ru1 C3 163.90(7) . . ?
C23 Ru1 C14 98.56(7) . . ?
C21 Ru1 C14 164.85(7) . . ?
C22 Ru1 C14 91.18(7) . . ?
C3 Ru1 C14 77.18(6) . . ?
C23 Ru1 Ru2 142.26(5) . . ?
C21 Ru1 Ru2 109.74(6) . . ?
C22 Ru1 Ru2 111.26(5) . . ?
C3 Ru1 Ru2 52.91(4) . . ?
C14 Ru1 Ru2 55.24(4) . . ?
C26 Ru2 C24 94.11(8) . . ?
C26 Ru2 C25 96.18(8) . . ?
C24 Ru2 C25 90.15(8) . . ?
C26 Ru2 C3 110.21(7) . . ?
C24 Ru2 C3 93.95(7) . . ?
C25 Ru2 C3 152.88(7) . . ?
C26 Ru2 C13 130.37(7) . . ?
C24 Ru2 C13 134.29(7) . . ?
C25 Ru2 C13 94.19(6) . . ?
C3 Ru2 C13 64.20(6) . . ?
C26 Ru2 C4 143.73(7) . . ?
C24 Ru2 C4 101.69(7) . . ?
C25 Ru2 C4 116.00(7) . . ?
C3 Ru2 C4 36.99(6) . . ?
C13 Ru2 C4 37.11(6) . . ?
C26 Ru2 C14 94.22(7) . . ?
C24 Ru2 C14 163.90(7) . . ?
C25 Ru2 C14 102.61(6) . . ?
C3 Ru2 C14 70.23(6) . . ?
C13 Ru2 C14 36.21(6) . . ?
C4 Ru2 C14 64.00(6) . . ?
C26 Ru2 Ru1 70.19(5) . . ?
C24 Ru2 Ru1 123.10(6) . . ?
C25 Ru2 Ru1 143.94(6) . . ?
C3 Ru2 Ru1 48.53(4) . . ?
C13 Ru2 Ru1 73.17(4) . . ?
C4 Ru2 Ru1 73.82(4) . . ?
C14 Ru2 Ru1 48.11(4) . . ?
C20 C15 C16 117.95(16) . . ?
C20 C15 C14 124.47(15) . . ?
C16 C15 C14 117.59(15) . . ?
O6 C24 Ru2 177.85(17) . . ?
C4 C3 C2 120.65(15) . . ?
C4 C3 Ru1 117.84(11) . . ?
C2 C3 Ru1 120.32(12) . . ?
C4 C3 Ru2 73.75(9) . . ?
C2 C3 Ru2 128.24(12) . . ?
Ru1 C3 Ru2 78.56(6) . . ?
O4 C22 Ru1 176.16(15) . . ?
C10 C5 C6 118.22(17) . . ?
C10 C5 C4 123.15(17) . . ?
C6 C5 C4 118.63(16) . . ?
C18 C17 C16 120.18(18) . . ?
O1 C2 C3 122.91(17) . . ?
O1 C2 C1 122.10(17) . . ?
C3 C2 C1 114.93(16) . . ?
O8 C26 Ru2 169.34(16) . . ?
C7 C6 C5 120.6(2) . . ?
C19 C18 C17 119.25(18) . . ?
C15 C20 C19 120.53(18) . . ?
C5 C10 C9 120.8(2) . . ?
C17 C16 C15 121.24(18) . . ?
C18 C19 C20 120.81(19) . . ?
C8 C9 C10 121.0(2) . . ?
C9 C8 C7 119.39(19) . . ?
C8 C7 C6 119.9(2) . . ?
C13 C14 C15 119.27(14) . . ?
C13 C14 Ru1 116.14(11) . . ?
C15 C14 Ru1 124.05(11) . . ?
C13 C14 Ru2 70.24(9) . . ?
C15 C14 Ru2 129.32(11) . . ?
Ru1 C14 Ru2 76.65(5) . . ?
C3 C4 C13 111.97(14) . . ?
C3 C4 C5 125.78(15) . . ?
C13 C4 C5 122.17(15) . . ?
C3 C4 Ru2 69.27(9) . . ?
C13 C4 Ru2 70.75(9) . . ?
C5 C4 Ru2 130.31(11) . . ?
C14 C13 C4 116.00(14) . . ?
C14 C13 C12 122.50(14) . . ?
C4 C13 C12 121.50(14) . . ?
C14 C13 Ru2 73.54(9) . . ?
C4 C13 Ru2 72.14(9) . . ?
C12 C13 Ru2 123.50(10) . . ?
O5 C23 Ru1 177.34(16) . . ?
O3 C21 Ru1 178.66(18) . . ?
O2 C12 C11 122.01(16) . . ?
O2 C12 C13 121.93(15) . . ?
C11 C12 C13 116.01(14) . . ?
O7 C25 Ru2 177.53(17) . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1865429'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 O9 Ru2'
_chemical_formula_weight         686.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.4633(13)
_cell_length_b                   11.7500(15)
_cell_length_c                   23.323(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.820(5)
_cell_angle_gamma                90
_cell_volume                     2555.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    13367
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   0.5536
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.235
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27930
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5015
_reflns_number_gt                4299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+4.4859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.07691(3) 0.37034(2) 0.11682(2) 0.01777(8) Uani 1 1 d . . . . .
Ru2 Ru 0.31982(3) 0.48604(2) 0.16453(2) 0.01597(8) Uani 1 1 d . . . . .
O1 O 0.3068(3) 0.4169(2) 0.01065(10) 0.0346(6) Uani 1 1 d . . . . .
O2 O 0.0437(3) 0.5507(2) 0.24498(11) 0.0340(6) Uani 1 1 d . . . . .
O3 O -0.1255(4) 0.5707(3) 0.11947(13) 0.0634(11) Uani 1 1 d . . . . .
O4 O -0.1373(4) 0.1824(3) 0.13156(14) 0.0577(9) Uani 1 1 d . . . . .
O5 O -0.0050(3) 0.3530(2) -0.01696(11) 0.0377(7) Uani 1 1 d . . . . .
O6 O 0.2958(3) 0.7030(2) 0.23793(13) 0.0430(7) Uani 1 1 d . . . . .
O7 O 0.3125(3) 0.6553(2) 0.06448(11) 0.0352(6) Uani 1 1 d . . . . .
O8 O 0.6427(3) 0.4615(2) 0.19939(12) 0.0344(6) Uani 1 1 d . . . . .
O9 O 0.3874(3) 0.1578(2) 0.21516(10) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.1751(5) -0.0713(3) 0.03383(16) 0.0347(9) Uani 1 1 d . . . . .
H1 H 0.1566 -0.1410 0.0133 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1626(5) -0.0642(3) 0.09184(17) 0.0383(10) Uani 1 1 d . . . . .
H2 H 0.1342 -0.1293 0.1112 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1911(4) 0.0366(3) 0.12210(16) 0.0319(9) Uani 1 1 d . . . . .
H3 H 0.1815 0.0397 0.1620 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2333(4) 0.1337(3) 0.09544(14) 0.0208(7) Uani 1 1 d . . . . .
C5 C 0.2427(4) 0.1253(3) 0.03638(14) 0.0249(8) Uani 1 1 d . . . . .
H5 H 0.2688 0.1905 0.0165 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2148(4) 0.0240(3) 0.00618(16) 0.0314(9) Uani 1 1 d . . . . .
H6 H 0.2230 0.0203 -0.0338 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2603(3) 0.2431(3) 0.12868(13) 0.0176(6) Uani 1 1 d . . . . .
C8 C 0.2997(4) 0.3488(3) 0.10676(14) 0.0194(7) Uani 1 1 d . . . . .
C9 C 0.3661(4) 0.3658(3) 0.05344(14) 0.0257(8) Uani 1 1 d . . . . .
C10 C 0.5181(4) 0.3246(4) 0.05903(17) 0.0411(10) Uani 1 1 d . . . . .
H10A H 0.5457 0.2858 0.0964 0.062 Uiso 1 1 calc R U . . .
H10B H 0.5258 0.2716 0.0273 0.062 Uiso 1 1 calc R U . . .
H10C H 0.5818 0.3897 0.0570 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4352(4) 0.3492(3) 0.41187(15) 0.0298(8) Uani 1 1 d . . . . .
H11 H 0.4662 0.3511 0.4528 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3629(4) 0.2550(3) 0.38603(14) 0.0259(8) Uani 1 1 d . . . . .
H12 H 0.3435 0.1923 0.4092 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3189(4) 0.2522(3) 0.32614(14) 0.0219(7) Uani 1 1 d . . . . .
H13 H 0.2700 0.1871 0.3086 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3457(3) 0.3437(3) 0.29141(13) 0.0164(6) Uani 1 1 d . . . . .
C15 C 0.4186(4) 0.4371(3) 0.31815(15) 0.0266(8) Uani 1 1 d . . . . .
H15 H 0.4393 0.4997 0.2952 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4619(4) 0.4403(3) 0.37813(15) 0.0321(9) Uani 1 1 d . . . . .
H16 H 0.5101 0.5055 0.3959 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2861(3) 0.3406(3) 0.22737(13) 0.0167(6) Uani 1 1 d . U . . .
C18 C 0.1562(3) 0.3965(3) 0.20361(14) 0.0191(7) Uani 1 1 d . U . . .
C19 C 0.0650(4) 0.4490(3) 0.24308(14) 0.0223(7) Uani 1 1 d . . . . .
C20 C -0.0088(4) 0.3659(3) 0.27715(16) 0.0318(8) Uani 1 1 d . . . . .
H20A H 0.0222 0.2884 0.2699 0.048 Uiso 1 1 calc R U . . .
H20B H 0.0162 0.3831 0.3188 0.048 Uiso 1 1 calc R U . . .
H20C H -0.1129 0.3720 0.2650 0.048 Uiso 1 1 calc R U . . .
C21 C -0.0502(4) 0.4971(4) 0.11830(16) 0.0332(9) Uani 1 1 d . . . . .
C22 C -0.0597(4) 0.2523(4) 0.12594(16) 0.0335(9) Uani 1 1 d . . . . .
C23 C 0.0290(4) 0.3614(3) 0.03195(15) 0.0249(8) Uani 1 1 d . . . . .
C24 C 0.2993(4) 0.6212(3) 0.21342(15) 0.0244(7) Uani 1 1 d . . . . .
C25 C 0.3152(4) 0.5915(3) 0.10103(15) 0.0253(8) Uani 1 1 d . . . . .
C26 C 0.5246(4) 0.4769(3) 0.18797(14) 0.0231(7) Uani 1 1 d . . . . .
C27 C 0.3172(3) 0.2374(3) 0.19356(13) 0.0168(6) 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
Ru1 C21 1.918(4) . ?
Ru1 C22 1.933(4) . ?
Ru1 C23 1.957(3) . ?
Ru1 C18 2.058(3) . ?
Ru1 C8 2.176(3) . ?
Ru1 C7 2.271(3) . ?
Ru1 Ru2 2.7383(5) . ?
Ru2 C26 1.925(4) . ?
Ru2 C25 1.926(4) . ?
Ru2 C24 1.983(4) . ?
Ru2 C8 2.090(3) . ?
Ru2 C18 2.195(3) . ?
Ru2 C17 2.308(3) . ?
O1 C9 1.217(4) . ?
O2 C19 1.214(4) . ?
O3 C21 1.124(5) . ?
O4 C22 1.124(5) . ?
O5 C23 1.135(4) . ?
O6 C24 1.122(4) . ?
O7 C25 1.132(4) . ?
O8 C26 1.118(4) . ?
O9 C27 1.206(4) . ?
C1 C6 1.376(6) . ?
C1 C2 1.380(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(5) . ?
C4 C7 1.501(4) . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.417(5) . ?
C7 C27 1.519(4) . ?
C8 C9 1.499(5) . ?
C9 C10 1.502(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.377(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 C17 1.504(4) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.421(5) . ?
C17 C27 1.503(4) . ?
C18 C19 1.498(5) . ?
C19 C20 1.504(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C21 Ru1 C22 97.01(18) . . ?
C21 Ru1 C23 91.27(15) . . ?
C22 Ru1 C23 91.64(15) . . ?
C21 Ru1 C18 89.48(14) . . ?
C22 Ru1 C18 97.90(14) . . ?
C23 Ru1 C18 170.27(14) . . ?
C21 Ru1 C8 135.60(16) . . ?
C22 Ru1 C8 127.38(15) . . ?
C23 Ru1 C8 86.92(13) . . ?
C18 Ru1 C8 85.76(12) . . ?
C21 Ru1 C7 167.72(15) . . ?
C22 Ru1 C7 91.47(15) . . ?
C23 Ru1 C7 97.36(13) . . ?
C18 Ru1 C7 80.55(12) . . ?
C8 Ru1 C7 37.07(12) . . ?
C21 Ru1 Ru2 95.32(13) . . ?
C22 Ru1 Ru2 147.42(11) . . ?
C23 Ru1 Ru2 118.13(11) . . ?
C18 Ru1 Ru2 52.14(9) . . ?
C8 Ru1 Ru2 48.69(8) . . ?
C7 Ru1 Ru2 72.92(8) . . ?
C26 Ru2 C25 98.26(14) . . ?
C26 Ru2 C24 94.23(14) . . ?
C25 Ru2 C24 86.30(15) . . ?
C26 Ru2 C8 96.70(14) . . ?
C25 Ru2 C8 90.75(14) . . ?
C24 Ru2 C8 168.99(14) . . ?
C26 Ru2 C18 127.08(13) . . ?
C25 Ru2 C18 134.66(14) . . ?
C24 Ru2 C18 90.00(13) . . ?
C8 Ru2 C18 84.53(12) . . ?
C26 Ru2 C17 91.14(13) . . ?
C25 Ru2 C17 167.71(13) . . ?
C24 Ru2 C17 100.96(13) . . ?
C8 Ru2 C17 80.25(12) . . ?
C18 Ru2 C17 36.67(12) . . ?
C26 Ru2 Ru1 145.34(10) . . ?
C25 Ru2 Ru1 95.72(10) . . ?
C24 Ru2 Ru1 118.26(10) . . ?
C8 Ru2 Ru1 51.46(9) . . ?
C18 Ru2 Ru1 47.77(8) . . ?
C17 Ru2 Ru1 72.13(8) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C7 120.6(3) . . ?
C5 C4 C7 122.4(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C4 126.6(3) . . ?
C8 C7 C27 109.1(3) . . ?
C4 C7 C27 118.5(3) . . ?
C8 C7 Ru1 67.80(18) . . ?
C4 C7 Ru1 116.2(2) . . ?
C27 C7 Ru1 106.5(2) . . ?
C7 C8 C9 126.1(3) . . ?
C7 C8 Ru2 116.4(2) . . ?
C9 C8 Ru2 115.3(2) . . ?
C7 C8 Ru1 75.13(19) . . ?
C9 C8 Ru1 128.7(2) . . ?
Ru2 C8 Ru1 79.85(11) . . ?
O1 C9 C8 123.1(3) . . ?
O1 C9 C10 122.1(3) . . ?
C8 C9 C10 114.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.9(3) . . ?
C16 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 C17 122.6(3) . . ?
C13 C14 C17 118.9(3) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.2(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C27 113.7(3) . . ?
C18 C17 C14 121.9(3) . . ?
C27 C17 C14 117.8(3) . . ?
C18 C17 Ru2 67.31(17) . . ?
C27 C17 Ru2 101.76(19) . . ?
C14 C17 Ru2 122.9(2) . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 Ru1 117.4(2) . . ?
C19 C18 Ru1 120.9(2) . . ?
C17 C18 Ru2 76.02(19) . . ?
C19 C18 Ru2 125.4(2) . . ?
Ru1 C18 Ru2 80.09(11) . . ?
O2 C19 C18 123.0(3) . . ?
O2 C19 C20 121.7(3) . . ?
C18 C19 C20 115.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 Ru1 179.3(4) . . ?
O4 C22 Ru1 178.8(4) . . ?
O5 C23 Ru1 176.4(3) . . ?
O6 C24 Ru2 173.3(3) . . ?
O7 C25 Ru2 178.6(3) . . ?
O8 C26 Ru2 173.4(3) . . ?
O9 C27 C17 123.3(3) . . ?
O9 C27 C7 121.8(3) . . ?
C17 C27 C7 114.8(3) . . ?

_refine_diff_density_max         1.679
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1865432'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 O24'
_chemical_formula_weight         852.65

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.292(4)
_cell_length_b                   11.043(4)
_cell_length_c                   18.767(6)
_cell_angle_alpha                76.244(12)
_cell_angle_beta                 87.402(12)
_cell_angle_gamma                74.255(12)
_cell_volume                     1993.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    33496
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   0.6856
_exptl_transmission_factor_max   0.7434
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66879
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.025
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7815
_reflns_number_gt                6492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.2754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7815
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O23 O 0.26265(13) 0.85521(13) 0.38572(7) 0.0247(3) Uani 1 1 d . . . . .
O22 O -0.01139(13) 1.02552(12) 0.34687(7) 0.0260(3) Uani 1 1 d . . . . .
O13 O 0.33608(13) 0.61878(14) 0.55822(7) 0.0299(3) Uani 1 1 d . . . . .
O18 O -0.21524(13) 0.52895(12) 0.56866(7) 0.0266(3) Uani 1 1 d . . . . .
O15 O -0.10747(13) 0.61915(14) 0.68194(7) 0.0327(3) Uani 1 1 d . . . . .
O24 O 0.24369(13) 0.90687(13) 0.49552(7) 0.0247(3) Uani 1 1 d . . . . .
O20 O -0.28542(13) 0.70166(14) 0.40260(8) 0.0316(3) Uani 1 1 d . . . . .
O16 O 0.09808(13) 0.49877(13) 0.66212(7) 0.0301(3) Uani 1 1 d . . . . .
O14 O 0.22142(13) 0.70913(14) 0.64546(7) 0.0291(3) Uani 1 1 d . . . . .
O21 O -0.01996(15) 0.86608(14) 0.29345(7) 0.0350(3) Uani 1 1 d . . . . .
O19 O -0.30070(15) 0.91352(15) 0.36283(8) 0.0384(4) Uani 1 1 d . . . . .
O17 O -0.35304(13) 0.73068(13) 0.55489(8) 0.0324(3) Uani 1 1 d . . . . .
C20 C -0.00921(17) 0.67083(17) 0.56570(9) 0.0191(4) Uani 1 1 d . . . . .
C27 C -0.01320(17) 0.59399(17) 0.64327(10) 0.0206(4) Uani 1 1 d . . . . .
C29 C -0.24523(18) 0.65727(18) 0.54947(10) 0.0225(4) Uani 1 1 d . . . . .
C22 C -0.12650(17) 0.77730(17) 0.44907(10) 0.0203(4) Uani 1 1 d . . . . .
C35 C 0.20975(17) 0.85605(17) 0.44427(9) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.09444(17) 0.79908(17) 0.46988(9) 0.0200(4) Uani 1 1 d . . . . .
C31 C -0.24696(18) 0.80762(19) 0.39948(10) 0.0238(4) Uani 1 1 d . . . . .
C23 C -0.01787(17) 0.82786(17) 0.42405(9) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.23303(18) 0.67516(17) 0.58215(9) 0.0207(4) Uani 1 1 d . . . . .
C21 C -0.12312(17) 0.70160(17) 0.52016(10) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.10099(17) 0.71717(17) 0.53994(9) 0.0191(4) Uani 1 1 d . . . . .
C33 C -0.01801(17) 0.90760(18) 0.34674(10) 0.0221(4) Uani 1 1 d . . . . .
C36 C 0.3634(2) 0.9526(2) 0.48290(12) 0.0316(5) Uani 1 1 d . . . . .
H36A H 0.4397 0.8825 0.4743 0.047 Uiso 1 1 calc R U . . .
H36B H 0.3833 0.9806 0.5260 0.047 Uiso 1 1 calc R U . . .
H36C H 0.3484 1.0256 0.4399 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0039(2) 1.1064(2) 0.27552(11) 0.0334(5) Uani 1 1 d . . . . .
H34A H 0.0881 1.0659 0.2538 0.050 Uiso 1 1 calc R U . . .
H34B H 0.0067 1.1917 0.2811 0.050 Uiso 1 1 calc R U . . .
H34C H -0.0726 1.1162 0.2434 0.050 Uiso 1 1 calc R U . . .
C30 C -0.3246(2) 0.4786(2) 0.60295(13) 0.0397(5) Uani 1 1 d . . . . .
H30A H -0.3515 0.5112 0.6471 0.060 Uiso 1 1 calc R U . . .
H30B H -0.2945 0.3838 0.6164 0.060 Uiso 1 1 calc R U . . .
H30C H -0.4016 0.5066 0.5685 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3475(2) 0.6770(3) 0.68672(12) 0.0448(6) Uani 1 1 d . . . . .
H26A H 0.3778 0.5832 0.7066 0.067 Uiso 1 1 calc R U . . .
H26B H 0.3334 0.7211 0.7271 0.067 Uiso 1 1 calc R U . . .
H26C H 0.4164 0.7051 0.6542 0.067 Uiso 1 1 calc R U . . .
C28 C 0.1038(2) 0.4210(2) 0.73678(11) 0.0371(5) Uani 1 1 d . . . . .
H28A H 0.0633 0.4771 0.7698 0.056 Uiso 1 1 calc R U . . .
H28B H 0.1981 0.3773 0.7517 0.056 Uiso 1 1 calc R U . . .
H28C H 0.0537 0.3563 0.7391 0.056 Uiso 1 1 calc R U . . .
C32 C -0.4051(2) 0.7168(2) 0.36029(14) 0.0417(6) Uani 1 1 d . . . . .
H32A H -0.4837 0.7691 0.3808 0.063 Uiso 1 1 calc R U . . .
H32B H -0.4182 0.6314 0.3622 0.063 Uiso 1 1 calc R U . . .
H32C H -0.3944 0.7600 0.3092 0.063 Uiso 1 1 calc R U . . .
O6 O 0.22020(13) 0.08132(13) 0.06259(7) 0.0270(3) Uani 1 1 d . . . . .
O9 O 0.43477(14) 0.32024(15) -0.18635(7) 0.0356(3) Uani 1 1 d . . . . .
O10 O 0.64644(14) 0.20135(14) -0.15190(7) 0.0321(3) Uani 1 1 d . . . . .
O8 O 0.33843(14) 0.09842(13) -0.10251(8) 0.0316(3) Uani 1 1 d . . . . .
O2 O 0.69662(13) 0.41234(13) 0.07261(8) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.43577(15) 0.32590(14) 0.19726(7) 0.0326(3) Uani 1 1 d . . . . .
O1 O 0.72217(14) 0.22535(14) 0.15760(7) 0.0322(3) Uani 1 1 d . . . . .
O7 O 0.16789(13) 0.26431(13) -0.08348(8) 0.0304(3) Uani 1 1 d . . . . .
O11 O 0.82886(13) 0.23692(14) -0.02184(8) 0.0342(3) Uani 1 1 d . . . . .
O5 O 0.15772(14) 0.25079(15) 0.11495(8) 0.0374(4) Uani 1 1 d . . . . .
O12 O 0.70173(13) 0.40834(14) -0.10282(8) 0.0345(3) Uani 1 1 d . . . . .
O4 O 0.40945(14) 0.12808(13) 0.20549(7) 0.0293(3) Uani 1 1 d . . . . .
C15 C 0.52082(19) 0.26404(19) -0.13991(10) 0.0249(4) Uani 1 1 d . . . . .
C17 C 0.72142(19) 0.30562(18) -0.04713(10) 0.0245(4) Uani 1 1 d . . . . .
C6 C 0.59055(18) 0.28211(17) -0.01685(10) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.66936(18) 0.30068(18) 0.10273(10) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.36054(18) 0.21776(17) 0.04684(10) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.45188(18) 0.24486(17) 0.08942(10) 0.0215(4) Uani 1 1 d . . . . .
C11 C 0.23446(18) 0.18684(18) 0.07960(10) 0.0236(4) Uani 1 1 d . . . . .
C13 C 0.28252(19) 0.19900(18) -0.07413(10) 0.0236(4) Uani 1 1 d . . . . .
C1 C 0.56600(18) 0.27783(17) 0.05719(10) 0.0213(4) Uani 1 1 d . . . . .
C9 C 0.43058(18) 0.24011(18) 0.16979(10) 0.0226(4) Uani 1 1 d . . . . .
C5 C 0.49883(18) 0.25575(17) -0.05940(10) 0.0222(4) Uani 1 1 d . . . . .
C4 C 0.38425(18) 0.22363(17) -0.02779(10) 0.0216(4) Uani 1 1 d . . . . .
C10 C 0.3848(2) 0.1174(2) 0.28348(11) 0.0368(5) Uani 1 1 d . . . . .
H10A H 0.4669 0.1163 0.3083 0.055 Uiso 1 1 calc R U . . .
H10B H 0.3593 0.0371 0.3045 0.055 Uiso 1 1 calc R U . . .
H10C H 0.3114 0.1915 0.2901 0.055 Uiso 1 1 calc R U . . .
C12 C 0.0928(2) 0.0505(2) 0.08100(12) 0.0330(5) Uani 1 1 d . . . . .
H12A H 0.0803 0.0372 0.1341 0.049 Uiso 1 1 calc R U . . .
H12B H 0.0932 -0.0286 0.0659 0.049 Uiso 1 1 calc R U . . .
H12C H 0.0188 0.1221 0.0555 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8099(2) 0.4342(2) 0.10635(15) 0.0452(6) Uani 1 1 d . . . . .
H8A H 0.7877 0.4416 0.1568 0.068 Uiso 1 1 calc R U . . .
H8B H 0.8284 0.5144 0.0781 0.068 Uiso 1 1 calc R U . . .
H8C H 0.8898 0.3614 0.1069 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8246(2) 0.4333(3) -0.13672(15) 0.0534(7) Uani 1 1 d . . . . .
H18A H 0.8699 0.4675 -0.1043 0.080 Uiso 1 1 calc R U . . .
H18B H 0.8019 0.4968 -0.1838 0.080 Uiso 1 1 calc R U . . .
H18C H 0.8848 0.3526 -0.1450 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6806(3) 0.2064(3) -0.22789(12) 0.0522(7) Uani 1 1 d . . . . .
H16A H 0.6362 0.1520 -0.2468 0.078 Uiso 1 1 calc R U . . .
H16B H 0.7787 0.1747 -0.2318 0.078 Uiso 1 1 calc R U . . .
H16C H 0.6500 0.2960 -0.2566 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2504(3) 0.0691(2) -0.15049(14) 0.0460(6) Uani 1 1 d . . . . .
H14A H 0.1794 0.0378 -0.1215 0.069 Uiso 1 1 calc R U . . .
H14B H 0.3031 0.0022 -0.1744 0.069 Uiso 1 1 calc R U . . .
H14C H 0.2091 0.1475 -0.1879 0.069 Uiso 1 1 calc R 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
O23 C35 1.205(2) . ?
O22 C33 1.323(2) . ?
O22 C34 1.450(2) . ?
O13 C25 1.202(2) . ?
O18 C29 1.328(2) . ?
O18 C30 1.447(2) . ?
O15 C27 1.196(2) . ?
O24 C35 1.325(2) . ?
O24 C36 1.443(2) . ?
O20 C31 1.321(2) . ?
O20 C32 1.445(2) . ?
O16 C27 1.322(2) . ?
O16 C28 1.453(2) . ?
O14 C25 1.320(2) . ?
O14 C26 1.456(2) . ?
O21 C33 1.198(2) . ?
O19 C31 1.203(2) . ?
O17 C29 1.200(2) . ?
C20 C19 1.389(2) . ?
C20 C21 1.399(2) . ?
C20 C27 1.506(2) . ?
C29 C21 1.505(2) . ?
C22 C21 1.392(3) . ?
C22 C23 1.396(2) . ?
C22 C31 1.499(2) . ?
C35 C24 1.498(2) . ?
C24 C23 1.392(2) . ?
C24 C19 1.400(3) . ?
C23 C33 1.507(3) . ?
C25 C19 1.507(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O6 C11 1.325(2) . ?
O6 C12 1.449(2) . ?
O9 C15 1.201(2) . ?
O10 C15 1.328(2) . ?
O10 C16 1.445(2) . ?
O8 C13 1.325(2) . ?
O8 C14 1.452(2) . ?
O2 C7 1.327(2) . ?
O2 C8 1.453(2) . ?
O3 C9 1.195(2) . ?
O1 C7 1.202(2) . ?
O7 C13 1.200(2) . ?
O11 C17 1.202(2) . ?
O5 C11 1.198(2) . ?
O12 C17 1.323(2) . ?
O12 C18 1.453(2) . ?
O4 C9 1.329(2) . ?
O4 C10 1.456(2) . ?
C15 C5 1.502(3) . ?
C17 C6 1.502(3) . ?
C6 C1 1.393(3) . ?
C6 C5 1.393(3) . ?
C7 C1 1.502(3) . ?
C3 C2 1.395(3) . ?
C3 C4 1.400(3) . ?
C3 C11 1.499(3) . ?
C2 C1 1.393(3) . ?
C2 C9 1.505(2) . ?
C13 C4 1.509(3) . ?
C5 C4 1.390(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C33 O22 C34 115.44(15) . . ?
C29 O18 C30 114.11(15) . . ?
C35 O24 C36 116.56(14) . . ?
C31 O20 C32 116.53(17) . . ?
C27 O16 C28 115.69(15) . . ?
C25 O14 C26 114.92(15) . . ?
C19 C20 C21 119.68(16) . . ?
C19 C20 C27 121.76(15) . . ?
C21 C20 C27 118.47(15) . . ?
O15 C27 O16 125.54(17) . . ?
O15 C27 C20 122.40(17) . . ?
O16 C27 C20 112.06(14) . . ?
O17 C29 O18 126.24(17) . . ?
O17 C29 C21 123.07(17) . . ?
O18 C29 C21 110.69(15) . . ?
C21 C22 C23 119.79(16) . . ?
C21 C22 C31 120.70(16) . . ?
C23 C22 C31 119.50(16) . . ?
O23 C35 O24 125.73(16) . . ?
O23 C35 C24 124.56(16) . . ?
O24 C35 C24 109.72(14) . . ?
C23 C24 C19 120.65(16) . . ?
C23 C24 C35 119.90(16) . . ?
C19 C24 C35 119.45(15) . . ?
O19 C31 O20 125.42(17) . . ?
O19 C31 C22 124.52(17) . . ?
O20 C31 C22 110.06(16) . . ?
C24 C23 C22 119.55(16) . . ?
C24 C23 C33 119.69(15) . . ?
C22 C23 C33 120.68(15) . . ?
O13 C25 O14 125.53(17) . . ?
O13 C25 C19 121.78(16) . . ?
O14 C25 C19 112.68(15) . . ?
C22 C21 C20 120.57(16) . . ?
C22 C21 C29 119.77(16) . . ?
C20 C21 C29 119.61(16) . . ?
C20 C19 C24 119.61(16) . . ?
C20 C19 C25 122.60(16) . . ?
C24 C19 C25 117.63(15) . . ?
O21 C33 O22 125.90(17) . . ?
O21 C33 C23 123.34(17) . . ?
O22 C33 C23 110.73(15) . . ?
O24 C36 H36A 109.5 . . ?
O24 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O24 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O22 C34 H34A 109.5 . . ?
O22 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O22 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O18 C30 H30A 109.5 . . ?
O18 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O18 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C26 H26A 109.5 . . ?
O14 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O14 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O16 C28 H28A 109.5 . . ?
O16 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O16 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O20 C32 H32A 109.5 . . ?
O20 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O20 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 O6 C12 116.41(15) . . ?
C15 O10 C16 115.78(15) . . ?
C13 O8 C14 115.14(16) . . ?
C7 O2 C8 114.74(16) . . ?
C17 O12 C18 114.63(16) . . ?
C9 O4 C10 114.51(15) . . ?
O9 C15 O10 125.50(17) . . ?
O9 C15 C5 123.61(17) . . ?
O10 C15 C5 110.90(15) . . ?
O11 C17 O12 126.18(18) . . ?
O11 C17 C6 121.97(17) . . ?
O12 C17 C6 111.85(15) . . ?
C1 C6 C5 119.74(16) . . ?
C1 C6 C17 118.37(16) . . ?
C5 C6 C17 121.73(16) . . ?
O1 C7 O2 125.38(17) . . ?
O1 C7 C1 123.95(17) . . ?
O2 C7 C1 110.63(15) . . ?
C2 C3 C4 119.85(16) . . ?
C2 C3 C11 120.62(16) . . ?
C4 C3 C11 119.49(16) . . ?
C1 C2 C3 119.63(16) . . ?
C1 C2 C9 118.58(16) . . ?
C3 C2 C9 121.79(16) . . ?
O5 C11 O6 125.76(17) . . ?
O5 C11 C3 124.01(17) . . ?
O6 C11 C3 110.22(15) . . ?
O7 C13 O8 126.23(17) . . ?
O7 C13 C4 123.18(17) . . ?
O8 C13 C4 110.58(16) . . ?
C6 C1 C2 120.55(16) . . ?
C6 C1 C7 118.76(16) . . ?
C2 C1 C7 120.56(16) . . ?
O3 C9 O4 125.25(17) . . ?
O3 C9 C2 123.44(17) . . ?
O4 C9 C2 111.29(16) . . ?
C4 C5 C6 120.06(16) . . ?
C4 C5 C15 119.23(16) . . ?
C6 C5 C15 120.70(16) . . ?
C5 C4 C3 120.15(16) . . ?
C5 C4 C13 120.24(16) . . ?
C3 C4 C13 119.58(16) . . ?
O4 C10 H10A 109.5 . . ?
O4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O12 C18 H18A 109.5 . . ?
O12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C16 H16A 109.5 . . ?
O10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1865433'
_audit_update_record             
;
2018-09-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H3 O13 Ru4'
_chemical_formula_weight         807.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.736(4)
_cell_length_b                   10.403(3)
_cell_length_c                   15.643(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.786(9)
_cell_angle_gamma                90
_cell_volume                     2234.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    62356
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   0.4951
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.716
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77373
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4354
_reflns_number_gt                4199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+2.1849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4354
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0416
_refine_ls_wR_factor_gt          0.0411
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.03426(2) 0.08691(2) 0.25878(2) 0.01451(5) Uani 1 1 d . . . . .
Ru2 Ru 0.93258(2) 0.21978(2) 0.13085(2) 0.01807(5) Uani 1 1 d . . . . .
Ru3 Ru 0.97143(2) 0.25850(2) 0.37644(2) 0.01676(5) Uani 1 1 d . . . . .
Ru4 Ru 1.06334(2) 0.35105(2) 0.23340(2) 0.01805(5) Uani 1 1 d . . . . .
O1 O 0.79010(12) 0.00403(16) 0.28129(13) 0.0338(4) Uani 1 1 d . . . . .
O2 O 0.97170(15) -0.15825(19) 0.35030(13) 0.0431(5) Uani 1 1 d . . . . .
O3 O 1.08910(17) -0.0737(2) 0.10502(12) 0.0466(5) Uani 1 1 d . . . . .
O4 O 1.24160(12) 0.08630(19) 0.33561(12) 0.0371(4) Uani 1 1 d . . . . .
O5 O 1.08278(16) 0.2189(2) -0.00768(13) 0.0507(6) Uani 1 1 d . . . . .
O6 O 0.80171(14) 0.0029(2) 0.06020(13) 0.0425(5) Uani 1 1 d . . . . .
O7 O 0.82986(14) 0.44003(19) 0.03697(13) 0.0412(5) Uani 1 1 d . . . . .
O8 O 0.90761(16) 0.5198(2) 0.44361(18) 0.0658(8) Uani 1 1 d . . . . .
O9 O 1.15504(13) 0.23058(18) 0.48890(12) 0.0342(4) Uani 1 1 d . . . . .
O10 O 0.86405(17) 0.0838(2) 0.49800(13) 0.0550(6) Uani 1 1 d . . . . .
O11 O 1.24663(17) 0.2766(2) 0.1385(2) 0.0698(8) Uani 1 1 d . . . . .
O12 O 1.02643(15) 0.6061(2) 0.14157(18) 0.0598(7) Uani 1 1 d . . . . .
O13 O 1.1868(2) 0.4876(3) 0.36937(16) 0.0789(9) Uani 1 1 d . . . . .
C1 C 0.71120(18) 0.2055(3) 0.2852(2) 0.0474(8) Uani 1 1 d . . . . .
H1A H 0.7313 0.2954 0.2797 0.071 Uiso 1 1 calc R U . . .
H1B H 0.6623 0.1849 0.2403 0.071 Uiso 1 1 calc R U . . .
H1C H 0.6832 0.1923 0.3414 0.071 Uiso 1 1 calc R U . . .
C2 C 0.79808(15) 0.1195(2) 0.27651(14) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.89614(14) 0.1806(2) 0.26264(12) 0.0153(4) Uani 1 1 d . . . . .
C4 C 0.91260(14) 0.3199(2) 0.25206(13) 0.0170(4) Uani 1 1 d . . . . .
C5 C 0.99123(17) -0.0666(2) 0.31503(15) 0.0252(5) Uani 1 1 d . . . . .
C6 C 1.06721(18) -0.0088(2) 0.16013(15) 0.0271(5) Uani 1 1 d . . . . .
C7 C 1.16425(17) 0.0848(2) 0.30673(15) 0.0243(5) Uani 1 1 d . . . . .
C8 C 1.02666(19) 0.2180(3) 0.04376(16) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.84974(17) 0.0836(2) 0.08362(15) 0.0269(5) Uani 1 1 d . . . . .
C10 C 0.86555(18) 0.3550(2) 0.07076(15) 0.0281(5) Uani 1 1 d . . . . .
C11 C 0.92984(18) 0.4197(3) 0.42319(17) 0.0342(6) Uani 1 1 d . . . . .
C12 C 1.08660(17) 0.2409(2) 0.44716(14) 0.0229(5) Uani 1 1 d . . . . .
C13 C 0.90347(19) 0.1516(3) 0.45374(15) 0.0324(6) Uani 1 1 d . . . . .
C14 C 1.1783(2) 0.3045(3) 0.1729(2) 0.0408(7) Uani 1 1 d . . . . .
C15 C 1.04031(16) 0.5119(3) 0.17636(18) 0.0331(6) Uani 1 1 d . . . . .
C16 C 1.1394(2) 0.4323(3) 0.32087(18) 0.0412(7) 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
Ru1 C6 1.903(2) . ?
Ru1 C7 1.915(2) . ?
Ru1 C5 1.925(2) . ?
Ru1 C3 2.135(2) . ?
Ru1 Ru3 2.7235(6) . ?
Ru1 Ru2 2.7734(6) . ?
Ru1 Ru4 2.8068(8) . ?
Ru2 C8 1.907(3) . ?
Ru2 C10 1.912(2) . ?
Ru2 C9 1.948(3) . ?
Ru2 C3 2.175(2) . ?
Ru2 C4 2.188(2) . ?
Ru2 Ru4 2.7359(6) . ?
Ru3 C13 1.908(3) . ?
Ru3 C12 1.911(2) . ?
Ru3 C11 1.923(3) . ?
Ru3 C4 2.179(2) . ?
Ru3 C3 2.186(2) . ?
Ru3 Ru4 2.7756(6) . ?
Ru4 C16 1.894(3) . ?
Ru4 C15 1.918(3) . ?
Ru4 C14 1.927(3) . ?
Ru4 C4 2.125(2) . ?
O1 C2 1.209(3) . ?
O2 C5 1.138(3) . ?
O3 C6 1.142(3) . ?
O4 C7 1.141(3) . ?
O5 C8 1.131(3) . ?
O6 C9 1.122(3) . ?
O7 C10 1.134(3) . ?
O8 C11 1.134(3) . ?
O9 C12 1.133(3) . ?
O10 C13 1.138(3) . ?
O11 C14 1.135(3) . ?
O12 C15 1.134(3) . ?
O13 C16 1.141(3) . ?
C1 C2 1.501(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.511(3) . ?
C3 C4 1.477(3) . ?

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
C6 Ru1 C7 93.97(10) . . ?
C6 Ru1 C5 91.19(10) . . ?
C7 Ru1 C5 96.17(10) . . ?
C6 Ru1 C3 119.72(9) . . ?
C7 Ru1 C3 144.32(9) . . ?
C5 Ru1 C3 94.59(9) . . ?
C6 Ru1 Ru3 168.33(7) . . ?
C7 Ru1 Ru3 93.09(7) . . ?
C5 Ru1 Ru3 97.27(7) . . ?
C3 Ru1 Ru3 51.77(5) . . ?
C6 Ru1 Ru2 78.62(7) . . ?
C7 Ru1 Ru2 136.94(7) . . ?
C5 Ru1 Ru2 126.04(7) . . ?
C3 Ru1 Ru2 50.59(5) . . ?
Ru3 Ru1 Ru2 89.88(2) . . ?
C6 Ru1 Ru4 111.04(7) . . ?
C7 Ru1 Ru4 86.06(7) . . ?
C5 Ru1 Ru4 157.50(7) . . ?
C3 Ru1 Ru4 71.79(6) . . ?
Ru3 Ru1 Ru4 60.229(15) . . ?
Ru2 Ru1 Ru4 58.715(11) . . ?
C8 Ru2 C10 89.01(11) . . ?
C8 Ru2 C9 97.06(11) . . ?
C10 Ru2 C9 94.69(10) . . ?
C8 Ru2 C3 148.92(9) . . ?
C10 Ru2 C3 118.83(9) . . ?
C9 Ru2 C3 94.26(9) . . ?
C8 Ru2 C4 136.87(10) . . ?
C10 Ru2 C4 90.24(9) . . ?
C9 Ru2 C4 125.97(9) . . ?
C3 Ru2 C4 39.57(8) . . ?
C8 Ru2 Ru4 88.66(9) . . ?
C10 Ru2 Ru4 102.61(8) . . ?
C9 Ru2 Ru4 161.88(7) . . ?
C3 Ru2 Ru4 72.78(5) . . ?
C4 Ru2 Ru4 49.61(5) . . ?
C8 Ru2 Ru1 99.99(8) . . ?
C10 Ru2 Ru1 160.97(7) . . ?
C9 Ru2 Ru1 100.74(7) . . ?
C3 Ru2 Ru1 49.33(5) . . ?
C4 Ru2 Ru1 71.70(6) . . ?
Ru4 Ru2 Ru1 61.252(18) . . ?
C13 Ru3 C12 89.41(11) . . ?
C13 Ru3 C11 96.32(12) . . ?
C12 Ru3 C11 96.54(10) . . ?
C13 Ru3 C4 124.17(9) . . ?
C12 Ru3 C4 145.32(9) . . ?
C11 Ru3 C4 88.71(10) . . ?
C13 Ru3 C3 94.12(9) . . ?
C12 Ru3 C3 142.93(8) . . ?
C11 Ru3 C3 119.61(9) . . ?
C4 Ru3 C3 39.55(8) . . ?
C13 Ru3 Ru1 102.59(8) . . ?
C12 Ru3 Ru1 93.12(7) . . ?
C11 Ru3 Ru1 158.83(9) . . ?
C4 Ru3 Ru1 72.87(6) . . ?
C3 Ru3 Ru1 50.11(5) . . ?
C13 Ru3 Ru4 163.12(8) . . ?
C12 Ru3 Ru4 96.37(7) . . ?
C11 Ru3 Ru4 98.75(9) . . ?
C4 Ru3 Ru4 48.99(5) . . ?
C3 Ru3 Ru4 71.80(6) . . ?
Ru1 Ru3 Ru4 61.373(19) . . ?
C16 Ru4 C15 91.48(12) . . ?
C16 Ru4 C14 91.43(14) . . ?
C15 Ru4 C14 96.70(11) . . ?
C16 Ru4 C4 119.09(11) . . ?
C15 Ru4 C4 92.84(9) . . ?
C14 Ru4 C4 147.77(11) . . ?
C16 Ru4 Ru2 169.53(8) . . ?
C15 Ru4 Ru2 93.84(8) . . ?
C14 Ru4 Ru2 96.88(10) . . ?
C4 Ru4 Ru2 51.67(6) . . ?
C16 Ru4 Ru3 80.02(8) . . ?
C15 Ru4 Ru3 127.23(8) . . ?
C14 Ru4 Ru3 135.12(9) . . ?
C4 Ru4 Ru3 50.71(6) . . ?
Ru2 Ru4 Ru3 89.58(2) . . ?
C16 Ru4 Ru1 114.36(9) . . ?
C15 Ru4 Ru1 153.88(8) . . ?
C14 Ru4 Ru1 86.90(8) . . ?
C4 Ru4 Ru1 71.81(6) . . ?
Ru2 Ru4 Ru1 60.034(11) . . ?
Ru3 Ru4 Ru1 58.398(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 120.8(2) . . ?
O1 C2 C3 120.7(2) . . ?
C1 C2 C3 118.5(2) . . ?
C4 C3 C2 124.68(18) . . ?
C4 C3 Ru1 107.80(13) . . ?
C2 C3 Ru1 127.49(15) . . ?
C4 C3 Ru2 70.70(11) . . ?
C2 C3 Ru2 116.57(13) . . ?
Ru1 C3 Ru2 80.09(7) . . ?
C4 C3 Ru3 69.97(11) . . ?
C2 C3 Ru3 116.11(14) . . ?
Ru1 C3 Ru3 78.12(7) . . ?
Ru2 C3 Ru3 125.83(9) . . ?
C3 C4 Ru4 108.54(13) . . ?
C3 C4 Ru3 70.48(11) . . ?
Ru4 C4 Ru3 80.30(7) . . ?
C3 C4 Ru2 69.73(11) . . ?
Ru4 C4 Ru2 78.72(7) . . ?
Ru3 C4 Ru2 125.51(10) . . ?
O2 C5 Ru1 175.6(2) . . ?
O3 C6 Ru1 174.8(2) . . ?
O4 C7 Ru1 178.6(2) . . ?
O5 C8 Ru2 178.9(3) . . ?
O6 C9 Ru2 176.7(2) . . ?
O7 C10 Ru2 175.9(2) . . ?
O8 C11 Ru3 173.5(3) . . ?
O9 C12 Ru3 179.8(2) . . ?
O10 C13 Ru3 177.3(3) . . ?
O11 C14 Ru4 179.0(3) . . ?
O12 C15 Ru4 179.0(3) . . ?
O13 C16 Ru4 175.2(2) . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.095



