# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1539165'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-09-10 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         'C36 H32 N2 O10 Ru3'
_chemical_formula_sum            'C36 H32 N2 O10 Ru3'
_chemical_formula_weight         955.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.6183(4)
_cell_length_b                   11.7709(2)
_cell_length_c                   17.3349(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.923(2)
_cell_angle_gamma                90
_cell_volume                     3614.65(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    542
_cell_measurement_theta_min      4.0890
_cell_measurement_theta_max      30.1450

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    1.297
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_reflns_number            12688
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.9421
_diffrn_reflns_theta_max         30.5163
_diffrn_measured_fraction_theta_max 0.817
_diffrn_reflns_theta_full        30.4405
_diffrn_measured_fraction_theta_full 0.1683
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             5279
_reflns_number_gt                5034
_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)+(0.0402P)²+3.4379P] 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         5279
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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
Ru2 Ru 0.2500 0.44952(2) 0.5000 0.01259(5) Uani 1 2 d S T P . .
Ru1 Ru 0.18575(2) 0.25236(2) 0.53704(2) 0.01209(4) Uani 1 1 d . . . . .
O1 O 0.20039(6) 0.19668(10) 0.42750(6) 0.0144(2) Uani 1 1 d . . . . .
O4 O 0.14177(8) 0.41427(14) 0.32756(8) 0.0293(3) Uani 1 1 d . . . . .
O3 O 0.19255(9) 0.35158(13) 0.69797(8) 0.0307(3) Uani 1 1 d . . . . .
O2 O 0.03515(8) 0.36467(14) 0.47090(9) 0.0316(3) Uani 1 1 d . . . . .
C10 C 0.18144(10) 0.42528(15) 0.39183(9) 0.0186(3) Uani 1 1 d . . . . .
O5 O 0.35239(10) 0.61591(14) 0.44707(10) 0.0375(4) Uani 1 1 d . . . . .
N1 N 0.14254(8) 0.08309(12) 0.55369(7) 0.0158(2) Uani 1 1 d . . . . .
C11 C 0.31424(10) 0.55361(15) 0.46596(9) 0.0207(3) Uani 1 1 d . . . . .
C9 C 0.18920(9) 0.31248(15) 0.63634(9) 0.0176(3) Uani 1 1 d . . . . .
C7 C 0.17743(10) 0.08736(15) 0.39577(9) 0.0189(3) Uani 1 1 d . . . . .
H7A H 0.2152 0.0321 0.4234 0.023 Uiso 1 1 calc R U . . .
H7B H 0.1734 0.0860 0.3387 0.023 Uiso 1 1 calc R U . . .
C6 C 0.10171(10) 0.05500(15) 0.40599(9) 0.0200(3) Uani 1 1 d . . . . .
H6A H 0.0683 0.1203 0.3930 0.024 Uiso 1 1 calc R U . . .
H6B H 0.0791 -0.0049 0.3678 0.024 Uiso 1 1 calc R U . . .
C8 C 0.09219(10) 0.31979(15) 0.49557(9) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.10794(9) 0.01521(14) 0.49014(9) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.14802(10) 0.04667(15) 0.62899(9) 0.0203(3) Uani 1 1 d . . . . .
H1 H 0.1717 0.0936 0.6726 0.024 Uiso 1 1 calc R U . . .
C4 C 0.07987(11) -0.09060(15) 0.50247(10) 0.0218(3) Uani 1 1 d . . . . .
H4 H 0.0568 -0.1369 0.4583 0.026 Uiso 1 1 calc R U . . .
C12 C 0.43674(14) 0.76424(19) 0.19449(13) 0.0312(4) Uani 1 1 d . . . . .
C17 C 0.36063(14) 0.77025(19) 0.15169(12) 0.0330(4) Uani 1 1 d . . . . .
H17 H 0.3447 0.8176 0.1067 0.040 Uiso 1 1 calc R U . . .
C2 C 0.12039(11) -0.05650(15) 0.64487(10) 0.0230(3) Uani 1 1 d . . . . .
H2 H 0.1247 -0.0780 0.6977 0.028 Uiso 1 1 calc R U . . .
C3 C 0.08602(11) -0.12733(16) 0.58009(11) 0.0241(3) Uani 1 1 d . . . . .
H3 H 0.0675 -0.1980 0.5886 0.029 Uiso 1 1 calc R U . . .
C14 C 0.40572(13) 0.62802(18) 0.28382(11) 0.0318(4) Uani 1 1 d . . . . .
H14 H 0.4213 0.5797 0.3283 0.038 Uiso 1 1 calc R U . . .
C16 C 0.30775(12) 0.7069(2) 0.17462(12) 0.0323(4) Uani 1 1 d . . . . .
H16 H 0.2569 0.7123 0.1451 0.039 Uiso 1 1 calc R U . . .
C15 C 0.33032(13) 0.63618(18) 0.24091(12) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.2948 0.5942 0.2566 0.037 Uiso 1 1 calc R U . . .
C13 C 0.45850(12) 0.6914(2) 0.26103(12) 0.0326(4) Uani 1 1 d . . . . .
H13 H 0.5093 0.6852 0.2906 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4932(2) 0.8351(3) 0.1703(2) 0.0636(9) Uani 1 1 d . . . . .
H18A H 0.4720 0.8588 0.1149 0.095 Uiso 1 1 calc R U . . .
H18B H 0.5379 0.7910 0.1758 0.095 Uiso 1 1 calc R U . . .
H18C H 0.5059 0.9007 0.2047 0.095 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
Ru2 C11 1.9273(18) . ?
Ru2 C11 1.9273(17) 2_556 ?
Ru2 C10 1.9374(16) 2_556 ?
Ru2 C10 1.9375(16) . ?
Ru2 Ru1 2.77524(18) . ?
Ru2 Ru1 2.77527(18) 2_556 ?
Ru1 C9 1.8438(15) . ?
Ru1 C8 1.8467(18) . ?
Ru1 O1 2.1043(10) . ?
Ru1 O1 2.1211(11) 2_556 ?
Ru1 N1 2.2007(14) . ?
Ru1 Ru1 3.0438(2) 2_556 ?
O1 C7 1.4129(19) . ?
O1 Ru1 2.1212(11) 2_556 ?
O4 C10 1.139(2) . ?
O3 C9 1.1473(19) . ?
O2 C8 1.145(2) . ?
O5 C11 1.137(2) . ?
N1 C1 1.3477(19) . ?
N1 C5 1.3528(19) . ?
C7 C6 1.522(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.502(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C4 1.392(2) . ?
C1 C2 1.379(2) . ?
C1 H1 0.9300 . ?
C4 C3 1.384(2) . ?
C4 H4 0.9300 . ?
C12 C17 1.384(3) . ?
C12 C13 1.394(3) . ?
C12 C18 1.499(4) . ?
C17 C16 1.387(3) . ?
C17 H17 0.9300 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C14 C15 1.375(3) . ?
C14 C13 1.385(3) . ?
C14 H14 0.9300 . ?
C16 C15 1.376(3) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C11 Ru2 C11 101.05(11) . 2_556 ?
C11 Ru2 C10 95.96(7) . 2_556 ?
C11 Ru2 C10 94.78(7) 2_556 2_556 ?
C11 Ru2 C10 94.78(7) . . ?
C11 Ru2 C10 95.96(7) 2_556 . ?
C10 Ru2 C10 163.07(11) 2_556 . ?
C11 Ru2 Ru1 162.70(5) . . ?
C11 Ru2 Ru1 96.23(5) 2_556 . ?
C10 Ru2 Ru1 81.69(5) 2_556 . ?
C10 Ru2 Ru1 84.16(5) . . ?
C11 Ru2 Ru1 96.23(5) . 2_556 ?
C11 Ru2 Ru1 162.70(5) 2_556 2_556 ?
C10 Ru2 Ru1 84.16(5) 2_556 2_556 ?
C10 Ru2 Ru1 81.69(5) . 2_556 ?
Ru1 Ru2 Ru1 66.512(6) . 2_556 ?
C9 Ru1 C8 87.49(7) . . ?
C9 Ru1 O1 170.05(6) . . ?
C8 Ru1 O1 98.69(6) . . ?
C9 Ru1 O1 95.94(6) . 2_556 ?
C8 Ru1 O1 169.88(6) . 2_556 ?
O1 Ru1 O1 76.69(5) . 2_556 ?
C9 Ru1 N1 97.71(6) . . ?
C8 Ru1 N1 95.81(7) . . ?
O1 Ru1 N1 89.45(4) . . ?
O1 Ru1 N1 93.17(5) 2_556 . ?
C9 Ru1 Ru2 90.08(5) . . ?
C8 Ru1 Ru2 88.43(5) . . ?
O1 Ru1 Ru2 82.35(3) . . ?
O1 Ru1 Ru2 82.06(3) 2_556 . ?
N1 Ru1 Ru2 171.27(3) . . ?
C9 Ru1 Ru1 126.00(5) . 2_556 ?
C8 Ru1 Ru1 127.26(5) . 2_556 ?
O1 Ru1 Ru1 44.14(3) . 2_556 ?
O1 Ru1 Ru1 43.70(3) 2_556 2_556 ?
N1 Ru1 Ru1 114.95(4) . 2_556 ?
Ru2 Ru1 Ru1 56.744(3) . 2_556 ?
C7 O1 Ru1 121.82(9) . . ?
C7 O1 Ru1 123.35(10) . 2_556 ?
Ru1 O1 Ru1 92.16(4) . 2_556 ?
O4 C10 Ru2 177.85(17) . . ?
C1 N1 C5 118.42(14) . . ?
C1 N1 Ru1 119.55(11) . . ?
C5 N1 Ru1 121.98(10) . . ?
O5 C11 Ru2 178.87(15) . . ?
O3 C9 Ru1 178.47(16) . . ?
O1 C7 C6 111.26(13) . . ?
O1 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
O1 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C5 C6 C7 113.17(14) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
O2 C8 Ru1 177.90(17) . . ?
N1 C5 C4 120.70(14) . . ?
N1 C5 C6 118.79(14) . . ?
C4 C5 C6 120.50(14) . . ?
N1 C1 C2 123.48(16) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C4 C5 120.39(16) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C17 C12 C13 117.6(2) . . ?
C17 C12 C18 120.8(2) . . ?
C13 C12 C18 121.6(3) . . ?
C12 C17 C16 121.25(19) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C1 C2 C3 118.37(15) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 118.62(16) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C15 C14 C13 120.27(18) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C14 C13 C12 121.11(19) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C7 C6 40.74(17) . . . . ?
Ru1 O1 C7 C6 158.23(10) 2_556 . . . ?
O1 C7 C6 C5 -79.20(18) . . . . ?
C1 N1 C5 C4 -1.1(2) . . . . ?
Ru1 N1 C5 C4 -178.75(13) . . . . ?
C1 N1 C5 C6 -179.88(16) . . . . ?
Ru1 N1 C5 C6 2.5(2) . . . . ?
C7 C6 C5 N1 54.4(2) . . . . ?
C7 C6 C5 C4 -124.33(18) . . . . ?
C5 N1 C1 C2 0.2(3) . . . . ?
Ru1 N1 C1 C2 177.90(14) . . . . ?
N1 C5 C4 C3 0.9(3) . . . . ?
C6 C5 C4 C3 179.66(17) . . . . ?
C13 C12 C17 C16 0.6(3) . . . . ?
C18 C12 C17 C16 -178.6(2) . . . . ?
N1 C1 C2 C3 0.9(3) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C12 C17 C16 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C17 C16 C15 C14 -0.5(3) . . . . ?
C15 C14 C13 C12 -0.1(3) . . . . ?
C17 C12 C13 C14 -0.5(3) . . . . ?
C18 C12 C13 C14 178.7(2) . . . . ?

_refine_diff_density_max         0.939
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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 1852237'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-09-10 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         'C22 H16 N2 O10 Ru3'
_chemical_formula_sum            'C22 H16 N2 O10 Ru3'
_chemical_formula_weight         771.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.5526(2)
_cell_length_b                   14.8131(3)
_cell_length_c                   16.8846(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.161(2)
_cell_angle_gamma                90
_cell_volume                     2635.33(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18897
_cell_measurement_theta_min      3.4170
_cell_measurement_theta_max      28.6270

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.753
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_T_min  0.73870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.825
_oxdiff_exptl_absorpt_empirical_full_max 1.243
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            30798
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         29.007
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6385
_reflns_number_gt                5675
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0351P)²+0.8263P] 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         6385
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.61866(2) 0.18445(2) 0.47080(2) 0.03593(6) Uani 1 1 d . . . . .
Ru2 Ru 0.74928(2) 0.35305(2) 0.40795(2) 0.04008(6) Uani 1 1 d . . . . .
Ru3 Ru 0.81417(2) 0.27644(2) 0.55728(2) 0.04289(6) Uani 1 1 d . . . . .
O1 O 0.56212(15) 0.31756(10) 0.43960(10) 0.0417(4) Uani 1 1 d . . . . .
O2 O 0.73095(15) 0.21519(10) 0.37138(9) 0.0379(3) Uani 1 1 d . . . . .
O3 O 0.4769(2) 0.16908(16) 0.62027(13) 0.0762(6) Uani 1 1 d . . . . .
O4 O 0.7422(2) 0.00646(14) 0.51572(13) 0.0721(6) Uani 1 1 d . . . . .
O5 O 0.7560(3) 0.53745(15) 0.48361(17) 0.0965(9) Uani 1 1 d . . . . .
O6 O 1.0248(2) 0.37300(17) 0.37281(16) 0.0803(7) Uani 1 1 d . . . . .
O7 O 0.8158(3) 0.15249(17) 0.70418(13) 0.0793(7) Uani 1 1 d . . . . .
O8 O 1.0255(3) 0.40612(19) 0.62072(17) 0.0969(9) Uani 1 1 d . . . . .
O9 O 0.9910(2) 0.16092(15) 0.45774(13) 0.0701(6) Uani 1 1 d . . . . .
O10 O 0.5891(2) 0.39263(19) 0.60938(14) 0.0867(8) Uani 1 1 d . . . . .
N1 N 0.46363(19) 0.13373(14) 0.38922(12) 0.0438(4) Uani 1 1 d . . . . .
N2 N 0.6781(2) 0.39678(14) 0.28769(13) 0.0478(5) Uani 1 1 d . . . . .
C1 C 0.4787(3) 0.05410(18) 0.35100(16) 0.0527(6) Uani 1 1 d . . . . .
H1 H 0.5532 0.0217 0.3615 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3877(3) 0.0189(2) 0.29691(17) 0.0644(8) Uani 1 1 d . . . . .
H2 H 0.4018 -0.0351 0.2707 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2754(3) 0.0663(2) 0.28291(19) 0.0725(9) Uani 1 1 d . . . . .
H3 H 0.2119 0.0439 0.2479 0.087 Uiso 1 1 calc R U . . .
C4 C 0.2592(3) 0.1469(2) 0.3216(2) 0.0671(8) Uani 1 1 d . . . . .
H4 H 0.1844 0.1794 0.3122 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3548(2) 0.18091(19) 0.37532(17) 0.0518(6) Uani 1 1 d . . . . .
C6 C 0.3403(3) 0.2707(2) 0.4157(2) 0.0608(7) Uani 1 1 d . . . . .
H6A H 0.3416 0.2614 0.4726 0.073 Uiso 1 1 calc R U . . .
H6B H 0.2585 0.2964 0.3991 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4462(3) 0.33853(18) 0.39668(18) 0.0546(7) Uani 1 1 d . . . . .
H7A H 0.4591 0.3371 0.3403 0.066 Uiso 1 1 calc R U . . .
H7B H 0.4198 0.3991 0.4102 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6170(3) 0.4776(2) 0.27884(19) 0.0619(7) Uani 1 1 d . . . . .
H8 H 0.6028 0.5117 0.3237 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5751(3) 0.5107(2) 0.2044(2) 0.0722(9) Uani 1 1 d . . . . .
H9 H 0.5339 0.5662 0.2001 0.087 Uiso 1 1 calc R U . . .
C10 C 0.5951(3) 0.4607(2) 0.1376(2) 0.0729(9) Uani 1 1 d . . . . .
H10 H 0.5674 0.4818 0.0877 0.087 Uiso 1 1 calc R U . . .
C11 C 0.6571(3) 0.3787(2) 0.14562(18) 0.0642(8) Uani 1 1 d . . . . .
H11 H 0.6721 0.3444 0.1010 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6975(2) 0.34751(19) 0.22150(16) 0.0505(6) Uani 1 1 d . . . . .
C13 C 0.7586(3) 0.25556(19) 0.23253(15) 0.0510(6) Uani 1 1 d . . . . .
H13A H 0.8463 0.2633 0.2517 0.061 Uiso 1 1 calc R U . . .
H13B H 0.7584 0.2253 0.1816 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6900(3) 0.19553(17) 0.29139(14) 0.0449(5) Uani 1 1 d . . . . .
H14A H 0.5992 0.2052 0.2844 0.054 Uiso 1 1 calc R U . . .
H14B H 0.7069 0.1326 0.2802 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5308(3) 0.17479(18) 0.56260(16) 0.0495(6) Uani 1 1 d . . . . .
C16 C 0.6941(2) 0.07418(17) 0.49773(14) 0.0455(5) Uani 1 1 d . . . . .
C17 C 0.7544(3) 0.46703(19) 0.45442(19) 0.0612(7) Uani 1 1 d . . . . .
C18 C 0.9196(3) 0.36638(18) 0.38740(17) 0.0537(6) Uani 1 1 d . . . . .
C19 C 0.8163(3) 0.19789(19) 0.64980(16) 0.0534(6) Uani 1 1 d . . . . .
C20 C 0.9471(3) 0.3599(2) 0.59541(18) 0.0604(7) Uani 1 1 d . . . . .
C21 C 0.9238(3) 0.20329(19) 0.49354(16) 0.0501(6) Uani 1 1 d . . . . .
C22 C 0.6713(3) 0.3497(2) 0.58893(17) 0.0606(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 C15 1.855(3) . ?
Ru1 C16 1.863(2) . ?
Ru1 O1 2.1181(15) . ?
Ru1 O2 2.1559(15) . ?
Ru1 N1 2.211(2) . ?
Ru1 Ru3 2.8130(3) . ?
Ru1 Ru2 3.0699(3) . ?
Ru2 C18 1.860(3) . ?
Ru2 C17 1.861(3) . ?
Ru2 O2 2.1391(15) . ?
Ru2 O1 2.1399(16) . ?
Ru2 N2 2.222(2) . ?
Ru2 Ru3 2.8148(3) . ?
Ru3 C19 1.947(3) . ?
Ru3 C21 1.951(3) . ?
Ru3 C20 1.952(3) . ?
Ru3 C22 1.957(3) . ?
O1 C7 1.422(3) . ?
O2 C14 1.425(3) . ?
O3 C15 1.158(3) . ?
O4 C16 1.157(3) . ?
O5 C17 1.153(3) . ?
O6 C18 1.155(3) . ?
O7 C19 1.138(3) . ?
O8 C20 1.139(4) . ?
O9 C21 1.145(3) . ?
O10 C22 1.144(4) . ?
N1 C5 1.354(3) . ?
N1 C1 1.358(3) . ?
N2 C12 1.360(3) . ?
N2 C8 1.364(3) . ?
C1 C2 1.390(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.506(4) . ?
C6 C7 1.549(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.398(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.406(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.514(4) . ?
C13 C14 1.543(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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 C16 87.42(11) . . ?
C15 Ru1 O1 97.63(9) . . ?
C16 Ru1 O1 171.07(9) . . ?
C15 Ru1 O2 171.23(9) . . ?
C16 Ru1 O2 97.43(8) . . ?
O1 Ru1 O2 76.66(6) . . ?
C15 Ru1 N1 96.18(10) . . ?
C16 Ru1 N1 98.38(10) . . ?
O1 Ru1 N1 88.44(7) . . ?
O2 Ru1 N1 90.36(7) . . ?
C15 Ru1 Ru3 89.40(9) . . ?
C16 Ru1 Ru3 90.38(8) . . ?
O1 Ru1 Ru3 82.34(4) . . ?
O2 Ru1 Ru3 83.28(4) . . ?
N1 Ru1 Ru3 169.79(5) . . ?
C15 Ru1 Ru2 127.31(8) . . ?
C16 Ru1 Ru2 127.14(8) . . ?
O1 Ru1 Ru2 44.15(4) . . ?
O2 Ru1 Ru2 44.16(4) . . ?
N1 Ru1 Ru2 113.08(5) . . ?
Ru3 Ru1 Ru2 56.971(6) . . ?
C18 Ru2 C17 88.65(13) . . ?
C18 Ru2 O2 96.92(10) . . ?
C17 Ru2 O2 171.01(10) . . ?
C18 Ru2 O1 170.93(9) . . ?
C17 Ru2 O1 97.08(10) . . ?
O2 Ru2 O1 76.56(6) . . ?
C18 Ru2 N2 94.60(10) . . ?
C17 Ru2 N2 96.96(11) . . ?
O2 Ru2 N2 89.65(7) . . ?
O1 Ru2 N2 91.69(7) . . ?
C18 Ru2 Ru3 91.15(8) . . ?
C17 Ru2 Ru3 89.32(10) . . ?
O2 Ru2 Ru3 83.53(4) . . ?
O1 Ru2 Ru3 81.93(4) . . ?
N2 Ru2 Ru3 171.57(5) . . ?
C18 Ru2 Ru1 127.44(8) . . ?
C17 Ru2 Ru1 126.54(9) . . ?
O2 Ru2 Ru1 44.60(4) . . ?
O1 Ru2 Ru1 43.58(4) . . ?
N2 Ru2 Ru1 114.66(5) . . ?
Ru3 Ru2 Ru1 56.914(6) . . ?
C19 Ru3 C21 97.46(12) . . ?
C19 Ru3 C20 97.91(12) . . ?
C21 Ru3 C20 95.55(12) . . ?
C19 Ru3 C22 95.00(13) . . ?
C21 Ru3 C22 161.47(11) . . ?
C20 Ru3 C22 96.26(13) . . ?
C19 Ru3 Ru1 95.89(8) . . ?
C21 Ru3 Ru1 83.39(8) . . ?
C20 Ru3 Ru1 166.18(9) . . ?
C22 Ru3 Ru1 81.74(9) . . ?
C19 Ru3 Ru2 162.00(8) . . ?
C21 Ru3 Ru2 81.50(8) . . ?
C20 Ru3 Ru2 100.08(9) . . ?
C22 Ru3 Ru2 82.41(9) . . ?
Ru1 Ru3 Ru2 66.115(7) . . ?
C7 O1 Ru1 123.57(15) . . ?
C7 O1 Ru2 126.82(16) . . ?
Ru1 O1 Ru2 92.27(6) . . ?
C14 O2 Ru2 119.11(13) . . ?
C14 O2 Ru1 122.95(14) . . ?
Ru2 O2 Ru1 91.24(6) . . ?
C5 N1 C1 119.1(2) . . ?
C5 N1 Ru1 121.61(17) . . ?
C1 N1 Ru1 119.28(17) . . ?
C12 N2 C8 118.2(2) . . ?
C12 N2 Ru2 122.39(16) . . ?
C8 N2 Ru2 119.3(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 119.8(3) . . ?
N1 C5 C6 118.9(2) . . ?
C4 C5 C6 121.3(3) . . ?
C5 C6 C7 112.8(2) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 C6 111.3(2) . . ?
O1 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
O1 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C9 122.1(3) . . ?
N2 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 121.4(3) . . ?
N2 C12 C13 117.7(2) . . ?
C11 C12 C13 120.9(3) . . ?
C12 C13 C14 112.7(2) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
O2 C14 C13 111.4(2) . . ?
O2 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
O2 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
O3 C15 Ru1 179.4(3) . . ?
O4 C16 Ru1 178.7(3) . . ?
O5 C17 Ru2 179.1(3) . . ?
O6 C18 Ru2 178.0(3) . . ?
O7 C19 Ru3 179.0(3) . . ?
O8 C20 Ru3 176.8(3) . . ?
O9 C21 Ru3 178.0(2) . . ?
O10 C22 Ru3 178.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.0(4) . . . . ?
Ru1 N1 C1 C2 -177.9(2) . . . . ?
N1 C1 C2 C3 -1.6(4) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C1 N1 C5 C4 -0.1(4) . . . . ?
Ru1 N1 C5 C4 178.8(2) . . . . ?
C1 N1 C5 C6 -177.9(2) . . . . ?
Ru1 N1 C5 C6 0.9(3) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C3 C4 C5 C6 177.6(3) . . . . ?
N1 C5 C6 C7 57.7(3) . . . . ?
C4 C5 C6 C7 -120.1(3) . . . . ?
Ru1 O1 C7 C6 31.9(3) . . . . ?
Ru2 O1 C7 C6 155.64(18) . . . . ?
C5 C6 C7 O1 -75.9(3) . . . . ?
C12 N2 C8 C9 -0.3(4) . . . . ?
Ru2 N2 C8 C9 177.1(2) . . . . ?
N2 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C8 N2 C12 C11 0.6(4) . . . . ?
Ru2 N2 C12 C11 -176.7(2) . . . . ?
C8 N2 C12 C13 -176.6(2) . . . . ?
Ru2 N2 C12 C13 6.1(3) . . . . ?
C10 C11 C12 N2 -0.7(4) . . . . ?
C10 C11 C12 C13 176.4(3) . . . . ?
N2 C12 C13 C14 52.6(3) . . . . ?
C11 C12 C13 C14 -124.6(3) . . . . ?
Ru2 O2 C14 C13 44.6(2) . . . . ?
Ru1 O2 C14 C13 157.57(15) . . . . ?
C12 C13 C14 O2 -83.1(3) . . . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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 1541897'
_audit_update_record             
;
2018-08-10 deposited with the CCDC.
2018-09-10 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         'C22 H16 N2 O12 Ru3'
_chemical_formula_sum            'C22 H16 N2 O12 Ru3'
_chemical_formula_weight         803.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.5934(7)
_cell_length_b                   13.4587(9)
_cell_length_c                   18.7560(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.916(7)
_cell_angle_gamma                90
_cell_volume                     2648.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3702
_cell_measurement_theta_min      3.4610
_cell_measurement_theta_max      24.4820

_exptl_crystal_description       bloc
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.754
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_T_min  0.73385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            35820
_diffrn_reflns_av_unetI/netI     0.1626
_diffrn_reflns_av_R_equivalents  0.1548
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         32.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8800
_reflns_number_gt                3767
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0308P)²] 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         8800
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.56267(6) 0.73104(4) 0.40633(3) 0.03989(17) Uani 1 1 d . . . . .
Ru2 Ru 0.64723(6) 0.58430(4) 0.29878(3) 0.04170(17) Uani 1 1 d . . . . .
Ru3 Ru 0.80146(6) 0.64141(4) 0.42307(3) 0.04413(18) Uani 1 1 d . . . . .
O3 O 0.5118(4) 0.5847(3) 0.3693(2) 0.0391(11) Uani 1 1 d . . . . .
O1 O 0.5965(4) 0.7382(3) 0.2996(2) 0.0397(12) Uani 1 1 d . . . . .
O11 O 0.8491(5) 0.8317(5) 0.3414(4) 0.080(2) Uani 1 1 d . . . . .
N2 N 0.4656(6) 0.5605(4) 0.2245(3) 0.0405(14) Uani 1 1 d . . . . .
N1 N 0.3748(6) 0.7769(4) 0.3496(4) 0.0469(16) Uani 1 1 d . . . . .
O6 O 0.5563(7) 0.6958(5) 0.5640(3) 0.082(2) Uani 1 1 d . . . . .
O9 O 0.6717(7) 0.4672(5) 0.4902(4) 0.087(2) Uani 1 1 d . . . . .
O4 O 0.5362(7) 0.5843(5) 0.0387(3) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.4936 0.5362 0.0229 0.120 Uiso 1 1 calc R U . . .
O5 O 0.6508(7) 0.9351(4) 0.4476(4) 0.091(2) Uani 1 1 d . . . . .
O10 O 0.9148(7) 0.7145(5) 0.5714(4) 0.095(2) Uani 1 1 d . . . . .
C1 C 0.3756(7) 0.7889(5) 0.2781(4) 0.0419(18) Uani 1 1 d . . . . .
C6 C 0.5022(7) 0.7892(6) 0.2533(4) 0.0470(19) Uani 1 1 d . . . . .
H6A H 0.4946 0.7591 0.2059 0.056 Uiso 1 1 calc R U . . .
H6B H 0.5293 0.8575 0.2488 0.056 Uiso 1 1 calc R U . . .
O7 O 0.8680(6) 0.6070(6) 0.2154(4) 0.098(2) Uani 1 1 d . . . . .
O8 O 0.7270(7) 0.3742(5) 0.3237(4) 0.094(2) Uani 1 1 d . . . . .
C13 C 0.3912(7) 0.5460(5) 0.3410(4) 0.0424(18) Uani 1 1 d . . . . .
H13A H 0.3256 0.5837 0.3602 0.051 Uiso 1 1 calc R U . . .
H13B H 0.3856 0.4777 0.3568 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3659(8) 0.5490(5) 0.2599(4) 0.0446(19) Uani 1 1 d . . . . .
C12 C 0.4488(8) 0.5624(5) 0.1513(4) 0.049(2) Uani 1 1 d . . . . .
O12 O 1.0357(7) 0.5282(6) 0.3881(4) 0.107(3) Uani 1 1 d . . . . .
C15 C 0.6188(8) 0.8560(6) 0.4320(4) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.8714(8) 0.6918(6) 0.5156(5) 0.056(2) Uani 1 1 d . . . . .
C21 C 0.8297(8) 0.7608(6) 0.3697(5) 0.057(2) Uani 1 1 d . . . . .
C11 C 0.3284(9) 0.5529(6) 0.1142(5) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.3174 0.5532 0.0641 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2619(8) 0.7981(5) 0.2304(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.2645 0.8041 0.1813 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5643(9) 0.5767(6) 0.1149(4) 0.057(2) Uani 1 1 d . . . . .
H14A H 0.6080 0.6366 0.1334 0.068 Uiso 1 1 calc R U . . .
H14B H 0.6217 0.5212 0.1268 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2437(8) 0.5413(5) 0.2239(5) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.1749 0.5351 0.2495 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7807(9) 0.5989(7) 0.2458(5) 0.062(2) Uani 1 1 d . . . . .
C18 C 0.6951(8) 0.4544(7) 0.3138(5) 0.060(2) Uani 1 1 d . . . . .
C16 C 0.5542(8) 0.7082(6) 0.5032(5) 0.055(2) Uani 1 1 d . . . . .
C22 C 0.9489(9) 0.5709(7) 0.4013(5) 0.070(3) Uani 1 1 d . . . . .
C19 C 0.7174(9) 0.5319(6) 0.4643(5) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.2242(9) 0.5429(6) 0.1495(5) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.1427 0.5374 0.1242 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2647(9) 0.7716(7) 0.4564(6) 0.088(4) Uani 1 1 d . . . . .
H7A H 0.3158 0.7145 0.4738 0.105 Uiso 1 1 calc R U . . .
H7B H 0.3046 0.8304 0.4793 0.105 Uiso 1 1 calc R U . . .
C5 C 0.2620(8) 0.7799(6) 0.3757(6) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.1418(8) 0.7614(6) 0.4754(7) 0.134(3) Uani 1 1 d . . . . .
H2A H 0.1065 0.8157 0.4733 0.201 Uiso 1 1 calc R U . . .
C3 C 0.1484(10) 0.7984(8) 0.2560(8) 0.092(4) Uani 1 1 d . . . . .
H3 H 0.0724 0.8048 0.2250 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1487(9) 0.7892(7) 0.3270(7) 0.081(3) Uani 1 1 d . . . . .
H4A H 0.0711 0.7889 0.3450 0.098 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
Ru1 C15 1.826(8) . ?
Ru1 C16 1.858(9) . ?
Ru1 O1 2.084(5) . ?
Ru1 O3 2.133(4) . ?
Ru1 N1 2.212(6) . ?
Ru1 Ru3 2.7809(9) . ?
Ru1 Ru2 3.0446(9) . ?
Ru2 C18 1.832(9) . ?
Ru2 C17 1.847(10) . ?
Ru2 O3 2.081(5) . ?
Ru2 O1 2.140(4) . ?
Ru2 N2 2.238(6) . ?
Ru2 Ru3 2.7651(8) . ?
Ru3 C20 1.914(9) . ?
Ru3 C22 1.918(10) . ?
Ru3 C19 1.937(9) . ?
Ru3 C21 1.938(9) . ?
O3 C13 1.414(8) . ?
O1 C6 1.409(7) . ?
O11 C21 1.125(9) . ?
N2 C8 1.331(9) . ?
N2 C12 1.360(9) . ?
N1 C1 1.351(9) . ?
N1 C5 1.352(10) . ?
O6 C16 1.148(9) . ?
O9 C19 1.136(9) . ?
O4 C14 1.424(8) . ?
O4 H4 0.8200 . ?
O5 C15 1.143(8) . ?
O10 C20 1.126(9) . ?
C1 C2 1.403(10) . ?
C1 C6 1.479(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O7 C17 1.157(10) . ?
O8 C18 1.138(9) . ?
C13 C8 1.508(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 C9 1.379(10) . ?
C12 C11 1.372(10) . ?
C12 C14 1.493(11) . ?
O12 C22 1.141(10) . ?
C11 C10 1.370(12) . ?
C11 H11 0.9300 . ?
C2 C3 1.354(13) . ?
C2 H2 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 C10 1.381(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C7 O2 1.403(10) . ?
C7 C5 1.513(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 C4 1.411(13) . ?
O2 H2A 0.8200 . ?
C3 C4 1.338(15) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?

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 C16 87.3(4) . . ?
C15 Ru1 O1 96.8(3) . . ?
C16 Ru1 O1 170.2(3) . . ?
C15 Ru1 O3 174.1(3) . . ?
C16 Ru1 O3 97.0(3) . . ?
O1 Ru1 O3 78.40(17) . . ?
C15 Ru1 N1 96.2(3) . . ?
C16 Ru1 N1 110.8(3) . . ?
O1 Ru1 N1 77.7(2) . . ?
O3 Ru1 N1 86.04(19) . . ?
C15 Ru1 Ru3 96.4(3) . . ?
C16 Ru1 Ru3 89.0(3) . . ?
O1 Ru1 Ru3 81.64(13) . . ?
O3 Ru1 Ru3 79.71(13) . . ?
N1 Ru1 Ru3 156.88(18) . . ?
C15 Ru1 Ru2 131.1(3) . . ?
C16 Ru1 Ru2 126.8(3) . . ?
O1 Ru1 Ru2 44.62(12) . . ?
O3 Ru1 Ru2 43.07(13) . . ?
N1 Ru1 Ru2 100.93(17) . . ?
Ru3 Ru1 Ru2 56.45(2) . . ?
C18 Ru2 C17 88.2(4) . . ?
C18 Ru2 O3 96.1(3) . . ?
C17 Ru2 O3 170.9(3) . . ?
C18 Ru2 O1 170.8(3) . . ?
C17 Ru2 O1 96.5(3) . . ?
O3 Ru2 O1 78.28(18) . . ?
C18 Ru2 N2 99.0(3) . . ?
C17 Ru2 N2 109.7(3) . . ?
O3 Ru2 N2 77.7(2) . . ?
O1 Ru2 N2 86.98(18) . . ?
C18 Ru2 Ru3 91.0(3) . . ?
C17 Ru2 Ru3 91.0(3) . . ?
O3 Ru2 Ru3 80.93(12) . . ?
O1 Ru2 Ru3 81.07(12) . . ?
N2 Ru2 Ru3 157.24(16) . . ?
C18 Ru2 Ru1 128.2(3) . . ?
C17 Ru2 Ru1 127.2(3) . . ?
O3 Ru2 Ru1 44.42(12) . . ?
O1 Ru2 Ru1 43.14(13) . . ?
N2 Ru2 Ru1 101.47(15) . . ?
Ru3 Ru2 Ru1 56.95(2) . . ?
C20 Ru3 C22 98.2(4) . . ?
C20 Ru3 C19 92.8(3) . . ?
C22 Ru3 C19 98.1(4) . . ?
C20 Ru3 C21 96.1(4) . . ?
C22 Ru3 C21 96.4(4) . . ?
C19 Ru3 C21 161.7(3) . . ?
C20 Ru3 Ru2 166.6(3) . . ?
C22 Ru3 Ru2 95.0(3) . . ?
C19 Ru3 Ru2 82.8(2) . . ?
C21 Ru3 Ru2 84.9(3) . . ?
C20 Ru3 Ru1 100.4(3) . . ?
C22 Ru3 Ru1 160.9(3) . . ?
C19 Ru3 Ru1 85.1(3) . . ?
C21 Ru3 Ru1 77.6(2) . . ?
Ru2 Ru3 Ru1 66.59(2) . . ?
C13 O3 Ru2 115.2(4) . . ?
C13 O3 Ru1 129.6(4) . . ?
Ru2 O3 Ru1 92.51(18) . . ?
C6 O1 Ru1 114.4(4) . . ?
C6 O1 Ru2 128.7(4) . . ?
Ru1 O1 Ru2 92.24(17) . . ?
C8 N2 C12 120.2(7) . . ?
C8 N2 Ru2 112.3(5) . . ?
C12 N2 Ru2 127.4(6) . . ?
C1 N1 C5 118.9(7) . . ?
C1 N1 Ru1 112.5(5) . . ?
C5 N1 Ru1 127.9(6) . . ?
C14 O4 H4 109.5 . . ?
N1 C1 C2 121.3(8) . . ?
N1 C1 C6 116.2(7) . . ?
C2 C1 C6 122.4(8) . . ?
O1 C6 C1 113.7(6) . . ?
O1 C6 H6A 108.8 . . ?
C1 C6 H6A 108.8 . . ?
O1 C6 H6B 108.8 . . ?
C1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O3 C13 C8 113.3(6) . . ?
O3 C13 H13A 108.9 . . ?
C8 C13 H13A 108.9 . . ?
O3 C13 H13B 108.9 . . ?
C8 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N2 C8 C9 121.4(7) . . ?
N2 C8 C13 117.6(6) . . ?
C9 C8 C13 121.1(8) . . ?
N2 C12 C11 119.6(8) . . ?
N2 C12 C14 117.6(7) . . ?
C11 C12 C14 122.9(8) . . ?
O5 C15 Ru1 178.2(8) . . ?
O10 C20 Ru3 174.9(8) . . ?
O11 C21 Ru3 177.0(8) . . ?
C10 C11 C12 121.2(8) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C3 C2 C1 120.1(10) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
O4 C14 C12 113.4(7) . . ?
O4 C14 H14A 108.9 . . ?
C12 C14 H14A 108.9 . . ?
O4 C14 H14B 108.9 . . ?
C12 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C8 C9 C10 119.6(9) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
O7 C17 Ru2 176.9(8) . . ?
O8 C18 Ru2 178.7(9) . . ?
O6 C16 Ru1 176.0(8) . . ?
O12 C22 Ru3 179.3(10) . . ?
O9 C19 Ru3 177.7(8) . . ?
C11 C10 C9 118.1(8) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
O2 C7 C5 111.8(10) . . ?
O2 C7 H7A 109.3 . . ?
C5 C7 H7A 109.3 . . ?
O2 C7 H7B 109.3 . . ?
C5 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C5 C4 118.9(10) . . ?
N1 C5 C7 117.7(8) . . ?
C4 C5 C7 123.4(9) . . ?
C7 O2 H2A 109.5 . . ?
C4 C3 C2 118.2(10) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 122.5(11) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -4.0(11) . . . . ?
Ru1 N1 C1 C2 167.0(5) . . . . ?
C5 N1 C1 C6 177.4(7) . . . . ?
Ru1 N1 C1 C6 -11.5(8) . . . . ?
Ru1 O1 C6 C1 -25.7(7) . . . . ?
Ru2 O1 C6 C1 89.1(7) . . . . ?
N1 C1 C6 O1 24.7(9) . . . . ?
C2 C1 C6 O1 -153.9(6) . . . . ?
Ru2 O3 C13 C8 -22.6(7) . . . . ?
Ru1 O3 C13 C8 94.3(7) . . . . ?
C12 N2 C8 C9 -1.7(11) . . . . ?
Ru2 N2 C8 C9 174.8(5) . . . . ?
C12 N2 C8 C13 179.1(6) . . . . ?
Ru2 N2 C8 C13 -4.4(8) . . . . ?
O3 C13 C8 N2 17.6(9) . . . . ?
O3 C13 C8 C9 -161.6(6) . . . . ?
C8 N2 C12 C11 0.4(11) . . . . ?
Ru2 N2 C12 C11 -175.6(5) . . . . ?
C8 N2 C12 C14 179.4(7) . . . . ?
Ru2 N2 C12 C14 3.4(9) . . . . ?
N2 C12 C11 C10 1.0(12) . . . . ?
C14 C12 C11 C10 -178.0(8) . . . . ?
N1 C1 C2 C3 2.2(12) . . . . ?
C6 C1 C2 C3 -179.3(8) . . . . ?
N2 C12 C14 O4 -176.1(6) . . . . ?
C11 C12 C14 O4 2.9(11) . . . . ?
N2 C8 C9 C10 1.8(11) . . . . ?
C13 C8 C9 C10 -179.1(7) . . . . ?
C12 C11 C10 C9 -0.9(13) . . . . ?
C8 C9 C10 C11 -0.5(12) . . . . ?
C1 N1 C5 C4 3.9(11) . . . . ?
Ru1 N1 C5 C4 -165.5(6) . . . . ?
C1 N1 C5 C7 -176.9(7) . . . . ?
Ru1 N1 C5 C7 13.6(11) . . . . ?
O2 C7 C5 N1 -171.5(7) . . . . ?
O2 C7 C5 C4 7.6(13) . . . . ?
C1 C2 C3 C4 -0.3(15) . . . . ?
C2 C3 C4 C5 0.4(17) . . . . ?
N1 C5 C4 C3 -2.2(14) . . . . ?
C7 C5 C4 C3 178.7(10) . . . . ?

_refine_diff_density_max         1.068
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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 1539166'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-09-10 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            'C24 H20 N2 O10 Ru3'
_chemical_formula_weight         799.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.9410(6)
_cell_length_b                   9.9539(8)
_cell_length_c                   14.4372(10)
_cell_angle_alpha                89.273(6)
_cell_angle_beta                 76.892(6)
_cell_angle_gamma                81.270(6)
_cell_volume                     1374.89(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8956
_cell_measurement_theta_min      3.5200
_cell_measurement_theta_max      31.6850

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.683
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.632
_exptl_absorpt_correction_T_min  0.75347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            16236
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         32.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8893
_reflns_number_gt                7329
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0305P)²+0.7565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8893
_refine_ls_number_parameters     439
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.146
_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 0.53960(3) 0.81695(2) 0.65624(2) 0.03556(7) Uani 1 1 d . . . . .
Ru2 Ru 0.51874(2) 0.63860(2) 0.82907(2) 0.03307(6) Uani 1 1 d . . . . .
Ru3 Ru 0.76434(3) 0.62957(3) 0.68809(2) 0.04237(7) Uani 1 1 d . . . . .
O1 O 0.4873(2) 0.8495(2) 0.80419(14) 0.0376(4) Uani 1 1 d . . . . .
O2 O 0.4166(2) 0.6689(2) 0.71608(14) 0.0364(4) Uani 1 1 d . . . . .
O3 O 0.7354(4) 1.0196(4) 0.6039(2) 0.0843(10) Uani 1 1 d . . . . .
O4 O 0.6138(4) 0.7280(4) 0.45191(19) 0.0820(10) Uani 1 1 d . . . . .
O5 O 0.6879(3) 0.6331(3) 0.97638(19) 0.0615(7) Uani 1 1 d . . . . .
O6 O 0.5789(3) 0.3347(3) 0.8294(2) 0.0698(8) Uani 1 1 d . . . . .
O7 O 0.6634(4) 0.4177(4) 0.5784(3) 0.0914(11) Uani 1 1 d . . . . .
O8 O 0.9785(5) 0.6789(5) 0.5082(3) 0.1186(16) Uani 1 1 d . . . . .
O9 O 0.8282(4) 0.8558(3) 0.8061(2) 0.0794(9) Uani 1 1 d . . . . .
O10 O 0.9232(4) 0.4054(4) 0.7862(3) 0.1001(13) Uani 1 1 d . . . . .
N1 N 0.3334(3) 0.9460(3) 0.65887(19) 0.0433(6) Uani 1 1 d D . . . .
N2 N 0.3007(3) 0.6807(3) 0.92117(18) 0.0406(6) Uani 1 1 d D . . . .
C1B C 0.2812(7) 1.0614(6) 0.7114(7) 0.0485(16) Uani 0.801(5) 1 d D . P A 1
C2B C 0.1432(8) 1.1211(8) 0.7197(6) 0.0695(18) Uani 0.801(5) 1 d D . P A 1
H2B H 0.1082 1.1997 0.7569 0.083 Uiso 0.801(5) 1 calc R U P A 1
C3B C 0.0581(7) 1.0649(9) 0.6733(7) 0.081(2) Uani 0.801(5) 1 d D . P A 1
H3B H -0.0347 1.1037 0.6792 0.097 Uiso 0.801(5) 1 calc R U P A 1
C4B C 0.1138(8) 0.9498(9) 0.6180(7) 0.0720(19) Uani 0.801(5) 1 d D . P A 1
H4B H 0.0607 0.9120 0.5828 0.086 Uiso 0.801(5) 1 calc R U P A 1
C5B C 0.228(3) 0.913(4) 0.623(4) 0.059(12) Uiso 0.199(5) 1 d D . P A 2
C6 C 0.3737(6) 1.1298(4) 0.7594(4) 0.0570(12) Uani 0.801(5) 1 d D . P A 1
H6A H 0.3377 1.2262 0.7660 0.068 Uiso 0.801(5) 1 calc R U P A 1
H6B H 0.4664 1.1197 0.7179 0.068 Uiso 0.801(5) 1 calc R U P A 1
C7 C 0.3872(6) 1.0768(5) 0.8577(3) 0.0555(12) Uani 0.801(5) 1 d . . P A 1
H7A H 0.4007 1.1513 0.8956 0.067 Uiso 0.801(5) 1 calc R U P A 1
H7B H 0.3002 1.0467 0.8891 0.067 Uiso 0.801(5) 1 calc R U P A 1
C6A C 0.242(2) 0.7739(19) 0.5773(12) 0.052(5) Uani 0.199(5) 1 d D . P A 2
H6AA H 0.3313 0.7586 0.5318 0.063 Uiso 0.199(5) 1 calc R U P A 2
H6AB H 0.1703 0.7786 0.5411 0.063 Uiso 0.199(5) 1 calc R U P A 2
C7A C 0.2320(14) 0.6437(16) 0.6403(13) 0.052(5) Uani 0.199(5) 1 d D . P A 2
H7AA H 0.1591 0.6691 0.6971 0.062 Uiso 0.199(5) 1 calc R U P A 2
H7AB H 0.1996 0.5773 0.6054 0.062 Uiso 0.199(5) 1 calc R U P A 2
C8 C 0.5039(4) 0.9626(3) 0.8555(3) 0.0485(8) Uani 1 1 d D . . . .
H8AA H 0.5919 0.9925 0.8263 0.058 Uiso 0.801(5) 1 calc R U P A 1
H8AB H 0.5069 0.9365 0.9200 0.058 Uiso 0.801(5) 1 calc R U P A 1
C9B C 0.2265(16) 0.7893(15) 0.9778(12) 0.036(4) Uiso 0.199(5) 1 d D . P A 2
C10B C 0.084(2) 0.823(3) 1.015(2) 0.062(8) Uiso 0.199(5) 1 d D . P A 2
H10B H 0.0460 0.8981 1.0552 0.075 Uiso 0.199(5) 1 calc R U P A 2
C11B C 0.004(3) 0.736(2) 0.9864(18) 0.057(6) Uiso 0.199(5) 1 d D . P A 2
H11B H -0.0927 0.7561 1.0065 0.068 Uiso 0.199(5) 1 calc R U P A 2
C12B C 0.061(3) 0.622(3) 0.930(2) 0.072(8) Uiso 0.199(5) 1 d D . P A 2
H12B H 0.0089 0.5600 0.9135 0.087 Uiso 0.199(5) 1 calc R U P A 2
C13B C 0.205(3) 0.611(6) 0.900(5) 0.0477(17) Uani 0.199(5) 1 d D . P A 2
H13B H 0.2436 0.5399 0.8563 0.057 Uiso 0.199(5) 1 calc R U P A 2
C14 C 0.2113(5) 0.5167(5) 0.8353(3) 0.0515(11) Uani 0.801(5) 1 d D . P A 1
H14A H 0.1358 0.4641 0.8560 0.062 Uiso 0.801(5) 1 calc R U P A 1
H14B H 0.2979 0.4581 0.8375 0.062 Uiso 0.801(5) 1 calc R U P A 1
C15 C 0.2161(5) 0.5567(6) 0.7317(3) 0.0575(13) Uani 0.801(5) 1 d . . P A 1
H15A H 0.1791 0.4889 0.7012 0.069 Uiso 0.801(5) 1 calc R U P A 1
H15B H 0.1554 0.6427 0.7315 0.069 Uiso 0.801(5) 1 calc R U P A 1
C14A C 0.3166(18) 0.884(2) 1.0044(11) 0.051(5) Uani 0.199(5) 1 d D . P A 2
H14C H 0.3998 0.8285 1.0165 0.061 Uiso 0.199(5) 1 calc R U P A 2
H14D H 0.2663 0.9293 1.0639 0.061 Uiso 0.199(5) 1 calc R U P A 2
C15A C 0.3652(13) 0.997(2) 0.9312(11) 0.060(5) Uani 0.199(5) 1 d D . P A 2
H15C H 0.2914 1.0238 0.8978 0.072 Uiso 0.199(5) 1 calc R U P A 2
H15D H 0.3721 1.0754 0.9678 0.072 Uiso 0.199(5) 1 calc R U P A 2
C16 C 0.3609(4) 0.5704(4) 0.6731(3) 0.0490(8) Uani 1 1 d D . . . .
H16C H 0.3341 0.5009 0.7182 0.059 Uiso 0.199(5) 1 calc R U P A 2
H16D H 0.4301 0.5273 0.6190 0.059 Uiso 0.199(5) 1 calc R U P A 2
C17 C 0.6579(4) 0.9442(4) 0.6233(3) 0.0524(8) Uani 1 1 d . . . . .
C18 C 0.5827(4) 0.7623(4) 0.5304(2) 0.0509(8) Uani 1 1 d . . . . .
C19 C 0.6204(4) 0.6357(3) 0.9214(2) 0.0430(7) Uani 1 1 d . . . . .
C20 C 0.5528(4) 0.4513(3) 0.8296(2) 0.0449(7) Uani 1 1 d . . . . .
C21 C 0.6952(4) 0.4984(4) 0.6200(3) 0.0581(9) Uani 1 1 d . . . . .
C22 C 0.8994(5) 0.6623(5) 0.5748(3) 0.0689(12) Uani 1 1 d . . . . .
C23 C 0.8006(4) 0.7747(4) 0.7628(3) 0.0546(9) Uani 1 1 d . . . . .
C24 C 0.8663(4) 0.4900(4) 0.7482(3) 0.0606(10) Uani 1 1 d . . . . .
C9A C 0.2835(6) 0.7784(5) 0.9890(3) 0.0513(12) Uani 0.801(5) 1 d D . P A 1
H9A H 0.3619 0.8070 1.0026 0.062 Uiso 0.801(5) 1 calc R U P A 1
C10A C 0.1529(7) 0.8361(6) 1.0380(4) 0.0764(18) Uani 0.801(5) 1 d D . P A 1
H10A H 0.1421 0.9036 1.0843 0.092 Uiso 0.801(5) 1 calc R U P A 1
C11A C 0.0387(8) 0.7920(9) 1.0173(5) 0.082(2) Uani 0.801(5) 1 d D . P A 1
H11A H -0.0509 0.8321 1.0476 0.099 Uiso 0.801(5) 1 calc R U P A 1
C12A C 0.0573(6) 0.6874(9) 0.9512(5) 0.0726(18) Uani 0.801(5) 1 d D . P A 1
H12A H -0.0197 0.6547 0.9387 0.087 Uiso 0.801(5) 1 calc R U P A 1
C13A C 0.1915(7) 0.6316(13) 0.9035(13) 0.0477(17) Uani 0.801(5) 1 d D . P A 1
C3A C 0.075(4) 1.104(3) 0.691(3) 0.060(8) Uiso 0.199(5) 1 d D . P A 2
H3A H -0.0105 1.1597 0.6988 0.072 Uiso 0.199(5) 1 calc R U P A 2
C4A C 0.093(3) 0.978(3) 0.649(2) 0.063(9) Uiso 0.199(5) 1 d D . P A 2
H4A H 0.0183 0.9399 0.6385 0.076 Uiso 0.199(5) 1 calc R U P A 2
C2A C 0.180(3) 1.149(3) 0.723(3) 0.063(8) Uiso 0.199(5) 1 d D . P A 2
H2A H 0.1647 1.2297 0.7580 0.075 Uiso 0.199(5) 1 calc R U P A 2
C1A C 0.309(4) 1.070(3) 0.701(4) 0.0485(16) Uani 0.199(5) 1 d D . P A 2
H1A H 0.3838 1.1045 0.7163 0.058 Uiso 0.199(5) 1 calc R U P A 2
C5A C 0.2480(10) 0.8918(10) 0.6153(10) 0.058(2) Uani 0.801(5) 1 d D . P A 1
H5A H 0.2821 0.8102 0.5815 0.070 Uiso 0.801(5) 1 calc R U P A 1
H8BC H 0.51(2) 1.07(2) 0.808(15) 0.070 Uiso 0.199(5) 1 d . U P A 2
H8BD H 0.58(2) 0.91(2) 0.920(15) 0.070 Uiso 0.199(5) 1 d . U P A 2
H16A H 0.428(6) 0.468(6) 0.675(4) 0.070 Uiso 0.801(5) 1 d . U P A 1
H16B H 0.362(6) 0.586(6) 0.606(4) 0.070 Uiso 0.801(5) 1 d . U P A 1


_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 C18 1.838(3) . ?
Ru1 C17 1.843(4) . ?
Ru1 O1 2.098(2) . ?
Ru1 O2 2.109(2) . ?
Ru1 N1 2.241(3) . ?
Ru1 Ru3 2.8038(4) . ?
Ru1 Ru2 3.0307(4) . ?
Ru2 C20 1.844(3) . ?
Ru2 C19 1.844(3) . ?
Ru2 O2 2.105(2) . ?
Ru2 O1 2.113(2) . ?
Ru2 N2 2.253(3) . ?
Ru2 Ru3 2.7921(4) . ?
Ru3 C24 1.911(4) . ?
Ru3 C22 1.926(4) . ?
Ru3 C23 1.937(4) . ?
Ru3 C21 1.938(4) . ?
O1 C8 1.405(4) . ?
O2 C16 1.411(4) . ?
O3 C17 1.143(4) . ?
O4 C18 1.147(4) . ?
O5 C19 1.147(4) . ?
O6 C20 1.150(4) . ?
O7 C21 1.132(5) . ?
O8 C22 1.123(5) . ?
O9 C23 1.129(5) . ?
O10 C24 1.146(5) . ?
N1 C5A 1.340(6) . ?
N1 C5B 1.350(15) . ?
N1 C1B 1.351(6) . ?
N1 C1A 1.352(16) . ?
N2 C13A 1.331(6) . ?
N2 C13B 1.351(16) . ?
N2 C9A 1.353(5) . ?
N2 C9B 1.374(12) . ?
C1B C2B 1.389(8) . ?
C1B C6 1.510(9) . ?
C2B C3B 1.374(9) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.373(9) . ?
C3B H3B 0.9300 . ?
C4B C5A 1.363(9) . ?
C4B H4B 0.9300 . ?
C5B C4A 1.373(16) . ?
C5B C6A 1.51(2) . ?
C6 C7 1.535(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.491(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6A C7A 1.58(2) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C16 1.543(7) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8 C15A 1.547(7) . ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 1.3(2) . ?
C8 H8BD 1.4(2) . ?
C9B C10B 1.383(16) . ?
C9B C14A 1.500(17) . ?
C10B C11B 1.386(17) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.378(16) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.382(16) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C14 C13A 1.480(9) . ?
C14 C15 1.534(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.520(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14A C15A 1.59(3) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 H16A 1.13(6) . ?
C16 H16B 0.97(5) . ?
C9A C10A 1.373(7) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.370(10) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.384(9) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.389(9) . ?
C12A H12A 0.9300 . ?
C3A C2A 1.364(16) . ?
C3A C4A 1.364(16) . ?
C3A H3A 0.9300 . ?
C4A H4A 0.9300 . ?
C2A C1A 1.367(16) . ?
C2A H2A 0.9300 . ?
C1A H1A 0.9300 . ?
C5A H5A 0.9300 . ?

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
C18 Ru1 C17 88.18(16) . . ?
C18 Ru1 O1 171.61(13) . . ?
C17 Ru1 O1 98.92(13) . . ?
C18 Ru1 O2 99.97(13) . . ?
C17 Ru1 O2 170.01(12) . . ?
O1 Ru1 O2 72.52(8) . . ?
C18 Ru1 N1 98.03(14) . . ?
C17 Ru1 N1 100.36(14) . . ?
O1 Ru1 N1 85.15(9) . . ?
O2 Ru1 N1 84.31(9) . . ?
C18 Ru1 Ru3 90.05(12) . . ?
C17 Ru1 Ru3 89.52(13) . . ?
O1 Ru1 Ru3 85.58(6) . . ?
O2 Ru1 Ru3 84.75(6) . . ?
N1 Ru1 Ru3 167.38(7) . . ?
C18 Ru1 Ru2 127.63(12) . . ?
C17 Ru1 Ru2 126.17(11) . . ?
O1 Ru1 Ru2 44.18(6) . . ?
O2 Ru1 Ru2 43.95(5) . . ?
N1 Ru1 Ru2 110.43(7) . . ?
Ru3 Ru1 Ru2 57.022(10) . . ?
C20 Ru2 C19 86.79(15) . . ?
C20 Ru2 O2 100.46(12) . . ?
C19 Ru2 O2 171.07(12) . . ?
C20 Ru2 O1 170.69(12) . . ?
C19 Ru2 O1 99.93(12) . . ?
O2 Ru2 O1 72.30(8) . . ?
C20 Ru2 N2 101.16(13) . . ?
C19 Ru2 N2 99.71(12) . . ?
O2 Ru2 N2 84.10(9) . . ?
O1 Ru2 N2 84.17(9) . . ?
C20 Ru2 Ru3 87.99(11) . . ?
C19 Ru2 Ru3 89.97(10) . . ?
O2 Ru2 Ru3 85.13(6) . . ?
O1 Ru2 Ru3 85.59(6) . . ?
N2 Ru2 Ru3 166.97(7) . . ?
C20 Ru2 Ru1 126.92(11) . . ?
C19 Ru2 Ru1 127.14(10) . . ?
O2 Ru2 Ru1 44.06(6) . . ?
O1 Ru2 Ru1 43.77(5) . . ?
N2 Ru2 Ru1 109.59(7) . . ?
Ru3 Ru2 Ru1 57.393(10) . . ?
C24 Ru3 C22 102.9(2) . . ?
C24 Ru3 C23 93.75(18) . . ?
C22 Ru3 C23 95.03(18) . . ?
C24 Ru3 C21 92.32(18) . . ?
C22 Ru3 C21 90.97(19) . . ?
C23 Ru3 C21 170.30(16) . . ?
C24 Ru3 Ru2 93.79(13) . . ?
C22 Ru3 Ru2 163.25(15) . . ?
C23 Ru3 Ru2 84.47(11) . . ?
C21 Ru3 Ru2 87.59(12) . . ?
C24 Ru3 Ru1 159.36(13) . . ?
C22 Ru3 Ru1 97.67(15) . . ?
C23 Ru3 Ru1 85.38(12) . . ?
C21 Ru3 Ru1 86.27(12) . . ?
Ru2 Ru3 Ru1 65.585(10) . . ?
C8 O1 Ru1 127.8(2) . . ?
C8 O1 Ru2 132.2(2) . . ?
Ru1 O1 Ru2 92.06(8) . . ?
C16 O2 Ru2 126.6(2) . . ?
C16 O2 Ru1 131.1(2) . . ?
Ru2 O2 Ru1 91.99(8) . . ?
C5A N1 C1B 117.9(6) . . ?
C5B N1 C1A 116(2) . . ?
C5A N1 Ru1 115.7(5) . . ?
C5B N1 Ru1 126.9(12) . . ?
C1B N1 Ru1 125.7(5) . . ?
C1A N1 Ru1 117.5(18) . . ?
C13A N2 C9A 121.0(5) . . ?
C13B N2 C9B 106.1(18) . . ?
C13A N2 Ru2 124.3(5) . . ?
C13B N2 Ru2 117.2(19) . . ?
C9A N2 Ru2 113.9(3) . . ?
C9B N2 Ru2 133.6(7) . . ?
N1 C1B C2B 120.7(8) . . ?
N1 C1B C6 120.3(6) . . ?
C2B C1B C6 119.0(5) . . ?
C3B C2B C1B 120.4(7) . . ?
C3B C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?
C4B C3B C2B 118.2(6) . . ?
C4B C3B H3B 120.9 . . ?
C2B C3B H3B 120.9 . . ?
C5A C4B C3B 119.1(7) . . ?
C5A C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
N1 C5B C4A 123(3) . . ?
N1 C5B C6A 120.1(19) . . ?
C4A C5B C6A 114(2) . . ?
C1B C6 C7 115.9(5) . . ?
C1B C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C1B C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 C6 114.4(4) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C5B C6A C7A 120(3) . . ?
C5B C6A H6AA 107.2 . . ?
C7A C6A H6AA 107.2 . . ?
C5B C6A H6AB 107.2 . . ?
C7A C6A H6AB 107.2 . . ?
H6AA C6A H6AB 106.8 . . ?
C16 C7A C6A 120.8(13) . . ?
C16 C7A H7AA 107.1 . . ?
C6A C7A H7AA 107.1 . . ?
C16 C7A H7AB 107.1 . . ?
C6A C7A H7AB 107.1 . . ?
H7AA C7A H7AB 106.8 . . ?
O1 C8 C7 111.3(3) . . ?
O1 C8 C15A 105.1(8) . . ?
O1 C8 H8AA 109.4 . . ?
C7 C8 H8AA 109.4 . . ?
O1 C8 H8AB 109.4 . . ?
C7 C8 H8AB 109.4 . . ?
H8AA C8 H8AB 108.0 . . ?
O1 C8 H8BC 115(9) . . ?
C15A C8 H8BC 103(10) . . ?
O1 C8 H8BD 105(9) . . ?
C15A C8 H8BD 94(9) . . ?
H8BC C8 H8BD 130(10) . . ?
N2 C9B C10B 130.5(17) . . ?
N2 C9B C14A 113.7(13) . . ?
C10B C9B C14A 115.8(15) . . ?
C9B C10B C11B 114(2) . . ?
C9B C10B H10B 122.8 . . ?
C11B C10B H10B 122.8 . . ?
C12B C11B C10B 123(2) . . ?
C12B C11B H11B 118.5 . . ?
C10B C11B H11B 118.5 . . ?
C11B C12B C13B 112(3) . . ?
C11B C12B H12B 123.9 . . ?
C13B C12B H12B 123.9 . . ?
N2 C13B C12B 134(3) . . ?
N2 C13B H13B 113.2 . . ?
C12B C13B H13B 113.2 . . ?
C13A C14 C15 115.3(8) . . ?
C13A C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C13A C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 114.7(4) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C9B C14A C15A 118.2(14) . . ?
C9B C14A H14C 107.8 . . ?
C15A C14A H14C 107.8 . . ?
C9B C14A H14D 107.8 . . ?
C15A C14A H14D 107.8 . . ?
H14C C14A H14D 107.1 . . ?
C8 C15A C14A 119.0(13) . . ?
C8 C15A H15C 107.6 . . ?
C14A C15A H15C 107.6 . . ?
C8 C15A H15D 107.6 . . ?
C14A C15A H15D 107.6 . . ?
H15C C15A H15D 107.0 . . ?
O2 C16 C15 109.5(3) . . ?
O2 C16 C7A 107.6(7) . . ?
O2 C16 H16C 110.2 . . ?
C7A C16 H16C 110.2 . . ?
O2 C16 H16D 110.2 . . ?
C7A C16 H16D 110.2 . . ?
H16C C16 H16D 108.5 . . ?
O2 C16 H16A 109(3) . . ?
C15 C16 H16A 106(3) . . ?
O2 C16 H16B 113(3) . . ?
C15 C16 H16B 113(3) . . ?
H16A C16 H16B 106(4) . . ?
O3 C17 Ru1 177.3(4) . . ?
O4 C18 Ru1 177.9(4) . . ?
O5 C19 Ru2 177.6(3) . . ?
O6 C20 Ru2 177.7(3) . . ?
O7 C21 Ru3 175.6(4) . . ?
O8 C22 Ru3 178.7(4) . . ?
O9 C23 Ru3 176.6(4) . . ?
O10 C24 Ru3 177.6(4) . . ?
N2 C9A C10A 121.4(6) . . ?
N2 C9A H9A 119.3 . . ?
C10A C9A H9A 119.3 . . ?
C11A C10A C9A 118.4(6) . . ?
C11A C10A H10A 120.8 . . ?
C9A C10A H10A 120.8 . . ?
C10A C11A C12A 119.8(6) . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A H11A 120.1 . . ?
C11A C12A C13A 119.7(7) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
N2 C13A C12A 119.5(8) . . ?
N2 C13A C14 120.9(6) . . ?
C12A C13A C14 119.7(5) . . ?
C2A C3A C4A 122(4) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A H3A 119.2 . . ?
C3A C4A C5B 116(3) . . ?
C3A C4A H4A 122.0 . . ?
C5B C4A H4A 122.0 . . ?
C3A C2A C1A 117(4) . . ?
C3A C2A H2A 121.3 . . ?
C1A C2A H2A 121.3 . . ?
N1 C1A C2A 123(3) . . ?
N1 C1A H1A 118.4 . . ?
C2A C1A H1A 118.4 . . ?
N1 C5A C4B 123.6(8) . . ?
N1 C5A H5A 118.2 . . ?
C4B C5A H5A 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1 C1B C2B 0.0(13) . . . . ?
Ru1 N1 C1B C2B -169.3(6) . . . . ?
C5A N1 C1B C6 -177.9(9) . . . . ?
Ru1 N1 C1B C6 12.7(11) . . . . ?
N1 C1B C2B C3B -1.0(14) . . . . ?
C6 C1B C2B C3B 177.0(8) . . . . ?
C1B C2B C3B C4B -0.9(13) . . . . ?
C2B C3B C4B C5A 3.6(14) . . . . ?
C1A N1 C5B C4A -18(7) . . . . ?
Ru1 N1 C5B C4A 161(4) . . . . ?
C1A N1 C5B C6A -178(4) . . . . ?
Ru1 N1 C5B C6A 2(7) . . . . ?
N1 C1B C6 C7 -85.8(9) . . . . ?
C2B C1B C6 C7 96.3(9) . . . . ?
C1B C6 C7 C8 89.7(5) . . . . ?
N1 C5B C6A C7A 73(5) . . . . ?
C4A C5B C6A C7A -89(4) . . . . ?
C5B C6A C7A C16 -83(2) . . . . ?
Ru1 O1 C8 C7 81.6(4) . . . . ?
Ru2 O1 C8 C7 -138.7(3) . . . . ?
Ru1 O1 C8 C15A 135.5(8) . . . . ?
Ru2 O1 C8 C15A -84.8(8) . . . . ?
C6 C7 C8 O1 -60.5(5) . . . . ?
C13B N2 C9B C10B 4(5) . . . . ?
Ru2 N2 C9B C10B 163(2) . . . . ?
C13B N2 C9B C14A -177(4) . . . . ?
Ru2 N2 C9B C14A -19(2) . . . . ?
N2 C9B C10B C11B -3(4) . . . . ?
C14A C9B C10B C11B 178(2) . . . . ?
C9B C10B C11B C12B 3(5) . . . . ?
C10B C11B C12B C13B -4(6) . . . . ?
C9B N2 C13B C12B -6(10) . . . . ?
Ru2 N2 C13B C12B -169(7) . . . . ?
C11B C12B C13B N2 7(11) . . . . ?
C13A C14 C15 C16 89.0(5) . . . . ?
N2 C9B C14A C15A 83.5(18) . . . . ?
C10B C9B C14A C15A -98(2) . . . . ?
O1 C8 C15A C14A 58.2(15) . . . . ?
C9B C14A C15A C8 -90.0(18) . . . . ?
Ru2 O2 C16 C15 82.9(4) . . . . ?
Ru1 O2 C16 C15 -142.3(3) . . . . ?
Ru2 O2 C16 C7A 147.8(8) . . . . ?
Ru1 O2 C16 C7A -77.3(8) . . . . ?
C14 C15 C16 O2 -58.5(5) . . . . ?
C6A C7A C16 O2 51.8(16) . . . . ?
C13A N2 C9A C10A -3.9(12) . . . . ?
Ru2 N2 C9A C10A 166.5(4) . . . . ?
N2 C9A C10A C11A 0.4(9) . . . . ?
C9A C10A C11A C12A 2.8(11) . . . . ?
C10A C11A C12A C13A -2.5(14) . . . . ?
C9A N2 C13A C12A 4(2) . . . . ?
Ru2 N2 C13A C12A -165.3(9) . . . . ?
C9A N2 C13A C14 -174.7(9) . . . . ?
Ru2 N2 C13A C14 16(2) . . . . ?
C11A C12A C13A N2 -1(2) . . . . ?
C11A C12A C13A C14 177.9(10) . . . . ?
C15 C14 C13A N2 -89.7(15) . . . . ?
C15 C14 C13A C12A 91.5(14) . . . . ?
C2A C3A C4A C5B -13(6) . . . . ?
N1 C5B C4A C3A 19(8) . . . . ?
C6A C5B C4A C3A 179(4) . . . . ?
C4A C3A C2A C1A 7(6) . . . . ?
C5B N1 C1A C2A 12(6) . . . . ?
Ru1 N1 C1A C2A -168(4) . . . . ?
C3A C2A C1A N1 -7(7) . . . . ?
C1B N1 C5A C4B 2.9(16) . . . . ?
Ru1 N1 C5A C4B 173.3(9) . . . . ?
C3B C4B C5A N1 -4.8(17) . . . . ?

_refine_diff_density_max         1.185
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.095

