# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1482393'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 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            'C25 H36 N4 O15 Ru3'
_chemical_formula_weight         935.79

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        '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                   20.3927(15)
_cell_length_b                   11.1794(8)
_cell_length_c                   17.9721(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.214(2)
_cell_angle_gamma                90
_cell_volume                     3576.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.37

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.319
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18964
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3238
_reflns_number_gt                2783
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX - PLATON (Spek, 2014)'
_computing_publication_material  'WinGX - CIFTAB (Sheldrick, 2014)'
_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)+(0.0170P)²+57.0282P] 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         3238
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_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
C1 C 0.5000 0.0008(11) 0.2500 0.071(4) Uani 1 2 d S T P . .
C2 C 0.6277(3) 0.5569(6) 0.5269(4) 0.0351(14) Uani 1 1 d . . . . .
H2 H 0.5810 0.5399 0.5216 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6821(4) 0.6125(6) 0.6004(4) 0.0407(16) Uani 1 1 d . . . . .
C4 C 0.6673(5) 0.6482(9) 0.6715(5) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.7033 0.6101 0.7234 0.096 Uiso 1 1 calc R U . . .
H4B H 0.6176 0.6239 0.6579 0.096 Uiso 1 1 calc R U . . .
H4C H 0.6718 0.7335 0.6786 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7646(4) 0.6066(6) 0.5484(4) 0.0393(16) Uani 1 1 d . . . . .
C6 C 0.7093(3) 0.5538(6) 0.4742(4) 0.0350(14) Uani 1 1 d . . . . .
H6 H 0.7198 0.5363 0.4305 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8418(4) 0.6286(8) 0.5599(5) 0.059(2) Uani 1 1 d . . . . .
H7A H 0.8630 0.6985 0.5945 0.088 Uiso 1 1 calc R U . . .
H7B H 0.8384 0.6405 0.5053 0.088 Uiso 1 1 calc R U . . .
H7C H 0.8732 0.5607 0.5874 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6655(4) 0.2365(6) 0.3546(4) 0.0346(14) Uani 1 1 d . . . . .
C12 C 0.7460(4) 0.2026(7) 0.3855(5) 0.0475(18) Uani 1 1 d . . . . .
H12A H 0.7692 0.1807 0.4446 0.071 Uiso 1 1 calc R U . . .
H12B H 0.7723 0.2693 0.3788 0.071 Uiso 1 1 calc R U . . .
H12C H 0.7479 0.1360 0.3529 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5146(4) 0.2274(6) 0.4230(4) 0.0387(15) Uani 1 1 d . . . . .
C22 C 0.5043(5) 0.1837(8) 0.4957(5) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.4605 0.1338 0.4740 0.097 Uiso 1 1 calc R U . . .
H22B H 0.4982 0.2509 0.5250 0.097 Uiso 1 1 calc R U . . .
H22C H 0.5477 0.1385 0.5345 0.097 Uiso 1 1 calc R U . . .
C31 C 0.4259(3) 0.5865(6) 0.2825(4) 0.0352(14) Uani 1 1 d . . . . .
C32 C 0.3768(5) 0.6721(9) 0.2975(5) 0.065(3) Uani 1 1 d . . . . .
H32A H 0.3973 0.7513 0.3054 0.097 Uiso 1 1 calc R U . . .
H32B H 0.3744 0.6484 0.3475 0.097 Uiso 1 1 calc R U . . .
H32C H 0.3271 0.6714 0.2491 0.097 Uiso 1 1 calc R U . . .
N1 N 0.6414(3) 0.5274(5) 0.4639(3) 0.0306(11) Uani 1 1 d . . . . .
N2 N 0.7507(3) 0.6353(5) 0.6114(4) 0.0435(14) Uani 1 1 d . . . . .
O1 O 0.5000 -0.1024(7) 0.2500 0.092(4) Uani 1 2 d S T P . .
O1S O 0.8526 0.5059 0.8098 0.074(4) Uani 0.5 1 d . . P . .
O2 O 0.5000 0.3507(5) 0.2500 0.0264(12) Uani 1 2 d S T P . .
O11 O 0.6170(3) 0.1608(4) 0.3147(4) 0.0564(15) Uani 1 1 d . . . . .
O12 O 0.6559(2) 0.3408(5) 0.3715(3) 0.0522(14) Uani 1 1 d . . . . .
O21 O 0.4926(4) 0.1598(5) 0.3610(3) 0.0602(15) Uani 1 1 d . . . . .
O22 O 0.5449(3) 0.3271(5) 0.4318(3) 0.0536(14) Uani 1 1 d . . . . .
O31 O 0.4813(3) 0.5439(5) 0.3473(3) 0.0489(13) Uani 1 1 d . . . . .
O32 O 0.5937(3) 0.5609(5) 0.2923(3) 0.0489(13) Uani 1 1 d . . . . .
Ru1 Ru 0.5000 0.16606(7) 0.2500 0.0343(2) Uani 1 2 d S T P . .
Ru2 Ru 0.56343(2) 0.43491(4) 0.35164(3) 0.02626(15) Uani 1 1 d . . . . .
H1S H 0.8480 0.5690 0.7817 0.04(4) Uiso 0.5 1 d . . P . .
H2S H 0.8699 0.4513 0.7913 0.06(5) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.154(14) . ?
C1 Ru1 1.847(12) . ?
C2 N1 1.332(8) . ?
C2 C3 1.389(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.339(9) . ?
C3 C4 1.502(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N2 1.335(9) . ?
C5 C6 1.388(9) . ?
C5 C7 1.504(9) . ?
C6 N1 1.338(8) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 O11 1.233(8) . ?
C11 O12 1.243(8) . ?
C11 C12 1.501(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 O21 1.234(8) . ?
C21 O22 1.247(8) . ?
C21 C22 1.503(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 O32 1.235(8) 2_655 ?
C31 O31 1.255(7) . ?
C31 C32 1.502(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 Ru2 2.130(5) . ?
O1S H1S 0.84578(5) . ?
O1S H2S 0.84916(5) . ?
O2 Ru2 1.894(3) 2_655 ?
O2 Ru2 1.895(3) . ?
O2 Ru1 2.064(6) . ?
O11 Ru1 2.083(5) . ?
O12 Ru2 2.033(5) . ?
O21 Ru1 2.075(5) . ?
O22 Ru2 2.050(5) . ?
O31 Ru2 2.042(5) . ?
O32 C31 1.235(8) 2_655 ?
O32 Ru2 2.036(5) . ?
Ru1 O21 2.075(5) 2_655 ?
Ru1 O11 2.083(5) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Ru1 180.0 . . ?
N1 C2 C3 121.2(6) . . ?
N1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
N2 C3 C2 121.1(6) . . ?
N2 C3 C4 116.8(6) . . ?
C2 C3 C4 122.0(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 120.5(6) . . ?
N2 C5 C7 119.0(6) . . ?
C6 C5 C7 120.4(7) . . ?
N1 C6 C5 121.8(6) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O11 C11 O12 127.4(6) . . ?
O11 C11 C12 117.6(6) . . ?
O12 C11 C12 114.9(6) . . ?
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 . . ?
O21 C21 O22 127.0(7) . . ?
O21 C21 C22 116.2(7) . . ?
O22 C21 C22 116.8(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O32 C31 O31 126.1(6) 2_655 . ?
O32 C31 C32 116.9(6) 2_655 . ?
O31 C31 C32 116.9(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 N1 C6 117.3(5) . . ?
C2 N1 Ru2 123.8(4) . . ?
C6 N1 Ru2 118.8(4) . . ?
C5 N2 C3 117.9(6) . . ?
H1S O1S H2S 108.172(5) . . ?
Ru2 O2 Ru2 120.4(3) 2_655 . ?
Ru2 O2 Ru1 119.79(15) 2_655 . ?
Ru2 O2 Ru1 119.79(15) . . ?
C11 O11 Ru1 132.9(4) . . ?
C11 O12 Ru2 133.3(4) . . ?
C21 O21 Ru1 133.0(5) . . ?
C21 O22 Ru2 133.3(5) . . ?
C31 O31 Ru2 127.7(4) . . ?
C31 O32 Ru2 135.3(4) 2_655 . ?
C1 Ru1 O2 180.0 . . ?
C1 Ru1 O21 88.08(15) . 2_655 ?
O2 Ru1 O21 91.92(15) . 2_655 ?
C1 Ru1 O21 88.08(15) . . ?
O2 Ru1 O21 91.92(15) . . ?
O21 Ru1 O21 176.2(3) 2_655 . ?
C1 Ru1 O11 88.37(14) . 2_655 ?
O2 Ru1 O11 91.63(14) . 2_655 ?
O21 Ru1 O11 93.6(2) 2_655 2_655 ?
O21 Ru1 O11 86.3(2) . 2_655 ?
C1 Ru1 O11 88.37(14) . . ?
O2 Ru1 O11 91.63(14) . . ?
O21 Ru1 O11 86.3(2) 2_655 . ?
O21 Ru1 O11 93.6(2) . . ?
O11 Ru1 O11 176.7(3) 2_655 . ?
O2 Ru2 O12 92.87(16) . . ?
O2 Ru2 O32 94.44(17) . . ?
O12 Ru2 O32 87.6(2) . . ?
O2 Ru2 O31 95.64(16) . . ?
O12 Ru2 O31 171.47(19) . . ?
O32 Ru2 O31 91.2(2) . . ?
O2 Ru2 O22 96.45(17) . . ?
O12 Ru2 O22 92.6(2) . . ?
O32 Ru2 O22 169.09(19) . . ?
O31 Ru2 O22 87.0(2) . . ?
O2 Ru2 N1 175.76(14) . . ?
O12 Ru2 N1 83.45(19) . . ?
O32 Ru2 N1 83.32(19) . . ?
O31 Ru2 N1 88.02(19) . . ?
O22 Ru2 N1 85.86(19) . . ?

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
N1 C2 C3 N2 -1.9(11) . . . . ?
N1 C2 C3 C4 179.0(7) . . . . ?
N2 C5 C6 N1 -1.6(10) . . . . ?
C7 C5 C6 N1 176.4(7) . . . . ?
C3 C2 N1 C6 -0.2(9) . . . . ?
C3 C2 N1 Ru2 177.1(5) . . . . ?
C5 C6 N1 C2 1.9(9) . . . . ?
C5 C6 N1 Ru2 -175.5(5) . . . . ?
C6 C5 N2 C3 -0.5(10) . . . . ?
C7 C5 N2 C3 -178.5(7) . . . . ?
C2 C3 N2 C5 2.2(10) . . . . ?
C4 C3 N2 C5 -178.7(7) . . . . ?
O12 C11 O11 Ru1 4.8(12) . . . . ?
C12 C11 O11 Ru1 -173.6(5) . . . . ?
O11 C11 O12 Ru2 4.4(12) . . . . ?
C12 C11 O12 Ru2 -177.1(5) . . . . ?
O22 C21 O21 Ru1 5.2(12) . . . . ?
C22 C21 O21 Ru1 -174.2(6) . . . . ?
O21 C21 O22 Ru2 7.3(12) . . . . ?
C22 C21 O22 Ru2 -173.3(6) . . . . ?
O32 C31 O31 Ru2 7.7(11) 2_655 . . . ?
C32 C31 O31 Ru2 -175.5(6) . . . . ?
Ru2 O2 Ru2 O12 -128.76(17) 2_655 . . . ?
Ru1 O2 Ru2 O12 51.24(17) . . . . ?
Ru2 O2 Ru2 O32 -40.98(16) 2_655 . . . ?
Ru1 O2 Ru2 O32 139.02(16) . . . . ?
Ru2 O2 Ru2 O31 50.65(16) 2_655 . . . ?
Ru1 O2 Ru2 O31 -129.36(16) . . . . ?
Ru2 O2 Ru2 O22 138.27(17) 2_655 . . . ?
Ru1 O2 Ru2 O22 -41.73(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H2S O11 0.8492(0) 2.402(6) 3.196(6) 155.96(12) 7_656
O1S H2S O21 0.8492(0) 2.513(6) 3.141(6) 131.51(12) 8_556
O1S H2S O11 0.8492(0) 2.402(6) 3.196(6) 155.96(12) 7_656
O1S H2S O21 0.8492(0) 2.513(6) 3.141(6) 131.51(12) 8_556

_refine_diff_density_max         2.442
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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. 
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data_7
_database_code_depnum_ccdc_archive 'CCDC 1482394'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 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            'C29 H42 Cl2 N4 O14 Ru3'
_chemical_formula_weight         1044.77

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'
Cl Cl 0.1484 0.1585 '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                   13.3193(4)
_cell_length_b                   22.2592(8)
_cell_length_c                   14.4161(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.0620(10)
_cell_angle_gamma                90
_cell_volume                     3988.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8255
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.32

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.321
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72486
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.769
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8157
_reflns_number_gt                5382
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX - PLATON (Spek, 2014)'
_computing_publication_material  'WinGX - CIFTAB (Sheldrick, 2014)'
_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)+(0.0454P)²+7.5484P] 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         8157
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C1 C 0.6770(6) 0.3263(3) 0.0132(5) 0.0569(17) Uani 1 1 d . . . . .
C1S C 0.0601(8) 0.1017(6) 0.2370(6) 0.131(5) Uani 1 1 d . . . . .
H1S1 H 0.1283 0.1032 0.2270 0.157 Uiso 1 1 calc R U . . .
H1S2 H 0.0721 0.0893 0.3047 0.157 Uiso 1 1 calc R U . . .
C2A C 0.2487(5) 0.0893(3) 0.0777(4) 0.0457(14) Uani 1 1 d . . . . .
H2A H 0.2041 0.1199 0.0842 0.055 Uiso 1 1 calc R U . . .
C2B C 0.2455(5) 0.4651(2) 0.1176(4) 0.0460(14) Uani 1 1 d . . . . .
H2B H 0.3101 0.4786 0.1139 0.055 Uiso 1 1 calc R U . . .
C2S C -0.0063(11) 0.1669(6) 0.2087(11) 0.169(6) Uani 1 1 d . . . . .
H2S1 H 0.0189 0.1937 0.2653 0.203 Uiso 1 1 calc R U . . .
H2S2 H -0.0826 0.1599 0.1929 0.203 Uiso 1 1 calc R U . . .
C3A C 0.2175(5) 0.0320(3) 0.0844(4) 0.0518(16) Uani 1 1 d . . . . .
H3A H 0.1537 0.0247 0.0950 0.062 Uiso 1 1 calc R U . . .
C3B C 0.1758(5) 0.5068(3) 0.1286(5) 0.0568(17) Uani 1 1 d . . . . .
H3B H 0.1936 0.5474 0.1318 0.068 Uiso 1 1 calc R U . . .
C4A C 0.2811(6) -0.0165(3) 0.0754(5) 0.0541(16) Uani 1 1 d . . . . .
C4B C 0.0771(5) 0.4892(3) 0.1353(4) 0.0509(16) Uani 1 1 d . . . . .
C5A C 0.3733(6) 0.0004(3) 0.0566(6) 0.070(2) Uani 1 1 d . . . . .
H5A H 0.4184 -0.0290 0.0474 0.085 Uiso 1 1 calc R U . . .
C5B C 0.0589(5) 0.4268(3) 0.1313(5) 0.0524(16) Uani 1 1 d . . . . .
H5B H -0.0036 0.4115 0.1370 0.063 Uiso 1 1 calc R U . . .
C6A C 0.3975(5) 0.0596(3) 0.0516(5) 0.0595(18) Uani 1 1 d . . . . .
H6A H 0.4600 0.0687 0.0397 0.071 Uiso 1 1 calc R U . . .
C6B C 0.1334(5) 0.3888(3) 0.1190(4) 0.0493(15) Uani 1 1 d . . . . .
H6B H 0.1183 0.3478 0.1154 0.059 Uiso 1 1 calc R U . . .
C7A C 0.1641(7) -0.0893(3) 0.1147(6) 0.084(2) Uani 1 1 d . . . . .
H7A1 H 0.1656 -0.0642 0.1694 0.127 Uiso 1 1 calc R U . . .
H7A2 H 0.1696 -0.1307 0.1348 0.127 Uiso 1 1 calc R U . . .
H7A3 H 0.0978 -0.0831 0.0599 0.127 Uiso 1 1 calc R U . . .
C7B C 0.0258(7) 0.5927(3) 0.1518(7) 0.096(3) Uani 1 1 d . . . . .
H7B1 H 0.0873 0.6010 0.2104 0.144 Uiso 1 1 calc R U . . .
H7B2 H -0.0357 0.6135 0.1556 0.144 Uiso 1 1 calc R U . . .
H7B3 H 0.0396 0.6060 0.0941 0.144 Uiso 1 1 calc R U . . .
C8A C 0.3154(8) -0.1234(3) 0.0658(9) 0.125(4) Uani 1 1 d . . . . .
H8A1 H 0.3471 -0.1111 0.0186 0.188 Uiso 1 1 calc R U . . .
H8A2 H 0.2684 -0.1569 0.0396 0.188 Uiso 1 1 calc R U . . .
H8A3 H 0.3711 -0.1348 0.1268 0.188 Uiso 1 1 calc R U . . .
C8B C -0.0943(6) 0.5094(4) 0.1543(7) 0.099(3) Uani 1 1 d . . . . .
H8B1 H -0.1260 0.4779 0.1073 0.149 Uiso 1 1 calc R U . . .
H8B2 H -0.1431 0.5427 0.1415 0.149 Uiso 1 1 calc R U . . .
H8B3 H -0.0799 0.4947 0.2204 0.149 Uiso 1 1 calc R U . . .
C11 C 0.6218(5) 0.1905(3) 0.1636(5) 0.0465(14) Uani 1 1 d . . . . .
C12 C 0.7151(5) 0.1571(3) 0.2376(6) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.7305 0.1218 0.2069 0.115 Uiso 1 1 calc R U . . .
H12B H 0.6969 0.1457 0.2938 0.115 Uiso 1 1 calc R U . . .
H12C H 0.7774 0.1827 0.2593 0.115 Uiso 1 1 calc R U . . .
C21 C 0.4437(5) 0.2071(3) -0.1188(4) 0.0484(15) Uani 1 1 d . . . . .
C22 C 0.4113(7) 0.1832(3) -0.2247(5) 0.079(2) Uani 1 1 d . . . . .
H22A H 0.4153 0.1402 -0.2233 0.118 Uiso 1 1 calc R U . . .
H22B H 0.4593 0.1990 -0.2550 0.118 Uiso 1 1 calc R U . . .
H22C H 0.3390 0.1956 -0.2625 0.118 Uiso 1 1 calc R U . . .
C31 C 0.3096(4) 0.2428(2) 0.2259(4) 0.0371(12) Uani 1 1 d . . . . .
C32 C 0.2781(6) 0.2289(3) 0.3135(5) 0.0569(17) Uani 1 1 d . . . . .
H32A H 0.2812 0.1863 0.3244 0.085 Uiso 1 1 calc R U . . .
H32B H 0.2062 0.2429 0.3008 0.085 Uiso 1 1 calc R U . . .
H32C H 0.3268 0.2486 0.3715 0.085 Uiso 1 1 calc R U . . .
C41 C 0.1685(4) 0.2552(3) -0.0506(4) 0.0404(13) Uani 1 1 d . . . . .
C42 C 0.0602(5) 0.2463(3) -0.1288(5) 0.0625(19) Uani 1 1 d . . . . .
H42A H 0.0674 0.2427 -0.1925 0.094 Uiso 1 1 calc R U . . .
H42B H 0.0152 0.2800 -0.1293 0.094 Uiso 1 1 calc R U . . .
H42C H 0.0284 0.2103 -0.1149 0.094 Uiso 1 1 calc R U . . .
C51 C 0.5580(5) 0.3800(3) 0.2125(4) 0.0441(14) Uani 1 1 d . . . . .
C52 C 0.6270(5) 0.4105(3) 0.3058(4) 0.0569(17) Uani 1 1 d . . . . .
H52A H 0.6703 0.3812 0.3516 0.085 Uiso 1 1 calc R U . . .
H52B H 0.5822 0.4309 0.3351 0.085 Uiso 1 1 calc R U . . .
H52C H 0.6729 0.4391 0.2906 0.085 Uiso 1 1 calc R U . . .
C61 C 0.4057(5) 0.4103(3) -0.0566(4) 0.0436(14) Uani 1 1 d . . . . .
C62 C 0.3911(6) 0.4674(3) -0.1180(5) 0.0616(18) Uani 1 1 d . . . . .
H62A H 0.3393 0.4604 -0.1834 0.092 Uiso 1 1 calc R U . . .
H62B H 0.4587 0.4786 -0.1228 0.092 Uiso 1 1 calc R U . . .
H62C H 0.3662 0.4991 -0.0866 0.092 Uiso 1 1 calc R U . . .
N1A N 0.3378(4) 0.10547(19) 0.0627(3) 0.0399(11) Uani 1 1 d . . . . .
N1B N 0.2268(4) 0.40594(19) 0.1116(3) 0.0411(11) Uani 1 1 d . . . . .
N2A N 0.2543(5) -0.0739(2) 0.0843(5) 0.0719(17) Uani 1 1 d . . . . .
N2B N 0.0049(5) 0.5286(3) 0.1446(4) 0.0697(17) Uani 1 1 d . . . . .
O1 O 0.7537(5) 0.3441(3) 0.0041(4) 0.0995(19) Uani 1 1 d . . . . .
O2 O 0.4192(3) 0.28011(15) 0.0633(2) 0.0329(8) Uani 1 1 d . . . . .
O11 O 0.6437(3) 0.2340(2) 0.1208(3) 0.0633(12) Uani 1 1 d . . . . .
O12 O 0.5315(3) 0.17015(18) 0.1536(3) 0.0606(12) Uani 1 1 d . . . . .
O21 O 0.4987(4) 0.2543(2) -0.0983(3) 0.0578(11) Uani 1 1 d . . . . .
O22 O 0.4120(4) 0.1770(2) -0.0622(3) 0.0701(14) Uani 1 1 d . . . . .
O31 O 0.3395(4) 0.20071(17) 0.1862(3) 0.0513(11) Uani 1 1 d . . . . .
O32 O 0.3030(4) 0.29669(18) 0.2002(3) 0.0615(13) Uani 1 1 d . . . . .
O41 O 0.2266(3) 0.20963(17) -0.0267(3) 0.0614(13) Uani 1 1 d . . . . .
O42 O 0.1930(3) 0.30695(17) -0.0165(3) 0.0571(12) Uani 1 1 d . . . . .
O51 O 0.4578(3) 0.38248(18) 0.1929(3) 0.0566(11) Uani 1 1 d . . . . .
O52 O 0.6050(3) 0.3543(2) 0.1639(3) 0.0611(12) Uani 1 1 d . . . . .
O61 O 0.3387(4) 0.40108(19) -0.0174(3) 0.0602(12) Uani 1 1 d . . . . .
O62 O 0.4832(4) 0.3782(2) -0.0520(3) 0.0645(12) Uani 1 1 d . . . . .
Ru1 Ru 0.55392(4) 0.30375(2) 0.03416(3) 0.03981(13) Uani 1 1 d . . . . .
Ru2 Ru 0.33074(3) 0.34072(2) 0.08724(3) 0.03396(12) Uani 1 1 d . . . . .
Ru3 Ru 0.38183(3) 0.19709(2) 0.06263(3) 0.03379(12) Uani 1 1 d . . . . .
Cl1S Cl -0.0276(4) 0.05818(17) 0.1549(3) 0.1746(15) Uani 1 1 d . . . . .
Cl2S Cl 0.0160(3) 0.20267(14) 0.0981(2) 0.1338(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.147(8) . ?
C1 Ru1 1.840(7) . ?
C1S Cl1S 1.646(9) . ?
C1S C2S 1.672(16) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2A N1A 1.331(7) . ?
C2A C3A 1.357(8) . ?
C2A H2A 0.9300 . ?
C2B N1B 1.336(7) . ?
C2B C3B 1.363(8) . ?
C2B H2B 0.9300 . ?
C2S Cl2S 1.899(14) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C3A C4A 1.407(8) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.408(9) . ?
C3B H3B 0.9300 . ?
C4A N2A 1.345(8) . ?
C4A C5A 1.401(9) . ?
C4B N2B 1.344(7) . ?
C4B C5B 1.408(8) . ?
C5A C6A 1.364(9) . ?
C5A H5A 0.9300 . ?
C5B C6B 1.363(8) . ?
C5B H5B 0.9300 . ?
C6A N1A 1.339(7) . ?
C6A H6A 0.9300 . ?
C6B N1B 1.343(7) . ?
C6B H6B 0.9300 . ?
C7A N2A 1.460(9) . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C7B N2B 1.450(9) . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8A N2A 1.449(10) . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C8B N2B 1.442(9) . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C11 O11 1.237(7) . ?
C11 O12 1.244(7) . ?
C11 C12 1.512(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 O22 1.242(7) . ?
C21 O21 1.254(7) . ?
C21 C22 1.525(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 O31 1.236(6) . ?
C31 O32 1.249(6) . ?
C31 C32 1.498(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C41 O41 1.248(6) . ?
C41 O42 1.248(6) . ?
C41 C42 1.490(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C51 O52 1.235(7) . ?
C51 O51 1.262(7) . ?
C51 C52 1.491(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 O61 1.234(7) . ?
C61 O62 1.236(7) . ?
C61 C62 1.520(8) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N1A Ru3 2.122(4) . ?
N1B Ru2 2.120(4) . ?
O2 Ru2 1.903(3) . ?
O2 Ru3 1.913(3) . ?
O2 Ru1 2.053(3) . ?
O11 Ru1 2.080(4) . ?
O12 Ru3 2.043(4) . ?
O21 Ru1 2.095(4) . ?
O22 Ru3 2.029(4) . ?
O31 Ru3 2.055(4) . ?
O32 Ru2 2.045(4) . ?
O41 Ru3 2.024(4) . ?
O42 Ru2 2.049(4) . ?
O51 Ru2 2.049(4) . ?
O52 Ru1 2.077(4) . ?
O61 Ru2 2.051(4) . ?
O62 Ru1 2.083(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Ru1 175.0(6) . . ?
Cl1S C1S C2S 99.1(8) . . ?
Cl1S C1S H1S1 112.0 . . ?
C2S C1S H1S1 112.0 . . ?
Cl1S C1S H1S2 112.0 . . ?
C2S C1S H1S2 112.0 . . ?
H1S1 C1S H1S2 109.6 . . ?
N1A C2A C3A 125.4(6) . . ?
N1A C2A H2A 117.3 . . ?
C3A C2A H2A 117.3 . . ?
N1B C2B C3B 124.1(6) . . ?
N1B C2B H2B 118.0 . . ?
C3B C2B H2B 118.0 . . ?
C1S C2S Cl2S 109.9(6) . . ?
C1S C2S H2S1 109.7 . . ?
Cl2S C2S H2S1 109.7 . . ?
C1S C2S H2S2 109.7 . . ?
Cl2S C2S H2S2 109.7 . . ?
H2S1 C2S H2S2 108.2 . . ?
C2A C3A C4A 120.4(6) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C2B C3B C4B 120.6(6) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
N2A C4A C5A 123.7(6) . . ?
N2A C4A C3A 122.1(6) . . ?
C5A C4A C3A 114.2(6) . . ?
N2B C4B C5B 122.0(6) . . ?
N2B C4B C3B 122.9(6) . . ?
C5B C4B C3B 115.1(5) . . ?
C6A C5A C4A 120.7(6) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C6B C5B C4B 119.7(6) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
N1A C6A C5A 124.6(6) . . ?
N1A C6A H6A 117.7 . . ?
C5A C6A H6A 117.7 . . ?
N1B C6B C5B 124.9(5) . . ?
N1B C6B H6B 117.5 . . ?
C5B C6B H6B 117.5 . . ?
N2A C7A H7A1 109.5 . . ?
N2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
N2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N2B C7B H7B1 109.5 . . ?
N2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
N2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2A C8A H8A1 109.5 . . ?
N2A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
N2A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N2B C8B H8B1 109.5 . . ?
N2B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N2B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
O11 C11 O12 128.2(6) . . ?
O11 C11 C12 117.1(6) . . ?
O12 C11 C12 114.7(6) . . ?
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 . . ?
O22 C21 O21 127.2(6) . . ?
O22 C21 C22 115.5(6) . . ?
O21 C21 C22 117.3(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O31 C31 O32 126.2(5) . . ?
O31 C31 C32 117.9(5) . . ?
O32 C31 C32 116.0(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O41 C41 O42 126.4(5) . . ?
O41 C41 C42 115.9(5) . . ?
O42 C41 C42 117.8(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O52 C51 O51 127.1(5) . . ?
O52 C51 C52 116.7(6) . . ?
O51 C51 C52 116.2(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O61 C61 O62 127.3(6) . . ?
O61 C61 C62 116.4(6) . . ?
O62 C61 C62 116.3(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C2A N1A C6A 114.6(5) . . ?
C2A N1A Ru3 121.5(4) . . ?
C6A N1A Ru3 123.9(4) . . ?
C2B N1B C6B 115.6(5) . . ?
C2B N1B Ru2 124.6(4) . . ?
C6B N1B Ru2 119.8(4) . . ?
C4A N2A C8A 121.2(7) . . ?
C4A N2A C7A 121.7(6) . . ?
C8A N2A C7A 117.0(6) . . ?
C4B N2B C8B 122.0(6) . . ?
C4B N2B C7B 121.6(7) . . ?
C8B N2B C7B 116.3(6) . . ?
Ru2 O2 Ru3 120.59(17) . . ?
Ru2 O2 Ru1 119.94(17) . . ?
Ru3 O2 Ru1 119.45(16) . . ?
C11 O11 Ru1 134.1(4) . . ?
C11 O12 Ru3 130.3(4) . . ?
C21 O21 Ru1 129.7(4) . . ?
C21 O22 Ru3 133.4(4) . . ?
C31 O31 Ru3 131.7(4) . . ?
C31 O32 Ru2 133.1(4) . . ?
C41 O41 Ru3 132.7(4) . . ?
C41 O42 Ru2 131.6(4) . . ?
C51 O51 Ru2 132.2(4) . . ?
C51 O52 Ru1 133.9(4) . . ?
C61 O61 Ru2 133.1(4) . . ?
C61 O62 Ru1 133.0(4) . . ?
C1 Ru1 O2 177.6(2) . . ?
C1 Ru1 O52 88.7(2) . . ?
O2 Ru1 O52 88.98(15) . . ?
C1 Ru1 O11 87.1(2) . . ?
O2 Ru1 O11 92.39(15) . . ?
O52 Ru1 O11 86.15(19) . . ?
C1 Ru1 O62 85.6(2) . . ?
O2 Ru1 O62 94.85(15) . . ?
O52 Ru1 O62 92.11(19) . . ?
O11 Ru1 O62 172.52(17) . . ?
C1 Ru1 O21 92.0(2) . . ?
O2 Ru1 O21 90.33(15) . . ?
O52 Ru1 O21 178.41(19) . . ?
O11 Ru1 O21 95.31(18) . . ?
O62 Ru1 O21 86.53(18) . . ?
O2 Ru2 O32 96.06(15) . . ?
O2 Ru2 O51 93.24(15) . . ?
O32 Ru2 O51 87.87(19) . . ?
O2 Ru2 O42 93.33(15) . . ?
O32 Ru2 O42 92.00(19) . . ?
O51 Ru2 O42 173.40(16) . . ?
O2 Ru2 O61 97.60(16) . . ?
O32 Ru2 O61 166.29(16) . . ?
O51 Ru2 O61 90.14(18) . . ?
O42 Ru2 O61 88.42(19) . . ?
O2 Ru2 N1B 177.72(16) . . ?
O32 Ru2 N1B 83.15(17) . . ?
O51 Ru2 N1B 88.86(17) . . ?
O42 Ru2 N1B 84.57(16) . . ?
O61 Ru2 N1B 83.25(17) . . ?
O2 Ru3 O41 94.27(15) . . ?
O2 Ru3 O22 94.77(16) . . ?
O41 Ru3 O22 87.1(2) . . ?
O2 Ru3 O12 95.05(15) . . ?
O41 Ru3 O12 170.66(16) . . ?
O22 Ru3 O12 92.6(2) . . ?
O2 Ru3 O31 96.31(14) . . ?
O41 Ru3 O31 90.58(19) . . ?
O22 Ru3 O31 168.82(16) . . ?
O12 Ru3 O31 87.92(18) . . ?
O2 Ru3 N1A 178.90(16) . . ?
O41 Ru3 N1A 85.05(16) . . ?
O22 Ru3 N1A 86.07(17) . . ?
O12 Ru3 N1A 85.61(17) . . ?
O31 Ru3 N1A 82.84(16) . . ?

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
Cl1S C1S C2S Cl2S -82.2(7) . . . . ?
N1A C2A C3A C4A 0.1(10) . . . . ?
N1B C2B C3B C4B 0.5(10) . . . . ?
C2A C3A C4A N2A 178.2(6) . . . . ?
C2A C3A C4A C5A -1.9(9) . . . . ?
C2B C3B C4B N2B -178.9(6) . . . . ?
C2B C3B C4B C5B 1.0(9) . . . . ?
N2A C4A C5A C6A -177.9(7) . . . . ?
C3A C4A C5A C6A 2.2(10) . . . . ?
N2B C4B C5B C6B 178.2(6) . . . . ?
C3B C4B C5B C6B -1.7(9) . . . . ?
C4A C5A C6A N1A -0.7(12) . . . . ?
C4B C5B C6B N1B 1.2(10) . . . . ?
C3A C2A N1A C6A 1.5(9) . . . . ?
C3A C2A N1A Ru3 -176.2(5) . . . . ?
C5A C6A N1A C2A -1.2(10) . . . . ?
C5A C6A N1A Ru3 176.4(6) . . . . ?
C3B C2B N1B C6B -1.1(9) . . . . ?
C3B C2B N1B Ru2 176.8(5) . . . . ?
C5B C6B N1B C2B 0.3(9) . . . . ?
C5B C6B N1B Ru2 -177.7(5) . . . . ?
C5A C4A N2A C8A -5.7(11) . . . . ?
C3A C4A N2A C8A 174.3(7) . . . . ?
C5A C4A N2A C7A 173.1(7) . . . . ?
C3A C4A N2A C7A -6.9(10) . . . . ?
C5B C4B N2B C8B 1.9(10) . . . . ?
C3B C4B N2B C8B -178.1(7) . . . . ?
C5B C4B N2B C7B 178.1(6) . . . . ?
C3B C4B N2B C7B -2.0(10) . . . . ?
O12 C11 O11 Ru1 12.8(11) . . . . ?
C12 C11 O11 Ru1 -167.2(5) . . . . ?
O11 C11 O12 Ru3 1.4(10) . . . . ?
C12 C11 O12 Ru3 -178.6(5) . . . . ?
O22 C21 O21 Ru1 -2.9(10) . . . . ?
C22 C21 O21 Ru1 177.1(5) . . . . ?
O21 C21 O22 Ru3 25.1(11) . . . . ?
C22 C21 O22 Ru3 -154.9(5) . . . . ?
O32 C31 O31 Ru3 -3.9(9) . . . . ?
C32 C31 O31 Ru3 176.3(4) . . . . ?
O31 C31 O32 Ru2 2.0(9) . . . . ?
C32 C31 O32 Ru2 -178.2(4) . . . . ?
O42 C41 O41 Ru3 -5.8(10) . . . . ?
C42 C41 O41 Ru3 173.1(5) . . . . ?
O41 C41 O42 Ru2 0.4(10) . . . . ?
C42 C41 O42 Ru2 -178.5(4) . . . . ?
O52 C51 O51 Ru2 7.5(10) . . . . ?
C52 C51 O51 Ru2 -171.2(4) . . . . ?
O51 C51 O52 Ru1 -0.8(10) . . . . ?
C52 C51 O52 Ru1 177.9(4) . . . . ?
O62 C61 O61 Ru2 11.2(10) . . . . ?
C62 C61 O61 Ru2 -169.2(4) . . . . ?
O61 C61 O62 Ru1 -10.4(10) . . . . ?
C62 C61 O62 Ru1 170.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2S H2S1 O21 0.97 2.38 3.270(11) 152.7 4_566
C52 H52A O41 0.96 2.60 3.528(7) 161.4 4_666
C52 H52B Cl1S 0.96 2.94 3.663(7) 132.9 2
C7B H7B1 O31 0.96 2.66 3.383(9) 132.8 2
C3A H3A Cl1S 0.93 2.94 3.797(8) 154.2 .
C7A H7A3 Cl1S 0.96 2.95 3.716(9) 137.8 3

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1482395'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 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            'C23 H30 N4 O14 Ru3'
_chemical_formula_weight         889.72

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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   19.2404(4)
_cell_length_b                   19.8237(4)
_cell_length_c                   8.2389(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3142.45(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4667
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      24.98

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.494
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17509
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_full        25.089
_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             2884
_reflns_number_gt                2204
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'WinGX - PLATON (Spek, 2014)'
_computing_publication_material  'WinGX - CIFTAB (Sheldrick, 2014)'
_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)+(0.0229P)²+4.0973P] 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         2884
_refine_ls_number_parameters     227
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_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
Ru1 Ru 0.95908(2) 0.2500 0.99651(5) 0.03300(12) Uani 1 2 d S T P . .
Ru2 Ru 1.09640(2) 0.33367(2) 1.16561(4) 0.02837(10) Uani 1 1 d . . . . .
O11 O 0.91871(14) 0.32107(15) 1.1533(4) 0.0605(9) Uani 1 1 d . . . . .
O12 O 1.00814(15) 0.37840(15) 1.2500(4) 0.0587(9) Uani 1 1 d . . . . .
O2 O 1.05426(17) 0.2500 1.1116(4) 0.0277(8) Uani 1 2 d S T P . .
O31 O 1.19444(14) 0.30555(14) 1.0990(4) 0.0597(9) Uani 1 1 d . . . . .
O22 O 1.08426(16) 0.12562(14) 0.9401(3) 0.0524(8) Uani 1 1 d . . . . .
O21 O 0.99212(16) 0.17719(16) 0.8333(4) 0.0599(9) Uani 1 1 d . . . . .
O41 O 1.11901(17) 0.30567(14) 1.3972(3) 0.0584(9) Uani 1 1 d . . . . .
O1 O 0.8214(2) 0.2500 0.8363(6) 0.0777(15) Uani 1 2 d S T P . .
N1 N 1.14334(16) 0.42751(15) 1.2236(3) 0.0334(7) Uani 1 1 d . . . . .
N2 N 1.2419(2) 0.61088(18) 1.3127(5) 0.0662(12) Uani 1 1 d . . . . .
H2A H 1.2799 0.6120 1.3675 0.079 Uiso 1 1 calc R U . . .
H2B H 1.2247 0.6476 1.2741 0.079 Uiso 1 1 calc R U . . .
C42 C 1.1452(4) 0.2500 1.6401(7) 0.0453(16) Uani 1 2 d DS T P . .
C11 C 0.9461(2) 0.3654(2) 1.2387(5) 0.0404(10) Uani 1 1 d . . . . .
C12 C 0.8978(2) 0.4085(3) 1.3377(7) 0.0806(18) Uani 1 1 d . . . . .
H12A H 0.8999 0.3948 1.4494 0.121 Uiso 1 1 calc R U . . .
H12B H 0.8511 0.4033 1.2984 0.121 Uiso 1 1 calc R U . . .
H12C H 0.9115 0.4549 1.3287 0.121 Uiso 1 1 calc R U . . .
C31 C 1.2230(3) 0.2500 1.0914(6) 0.0341(13) Uani 1 2 d S T P . .
C32 C 1.3010(4) 0.2500 1.0723(10) 0.0517(17) Uani 1 2 d DS T P . .
C6 C 1.1172(2) 0.4864(2) 1.1711(5) 0.0402(10) Uani 1 1 d . . . . .
H6 H 1.0759 0.4855 1.1125 0.048 Uiso 1 1 calc R U . . .
C5 C 1.1474(2) 0.5474(2) 1.1985(5) 0.0430(10) Uani 1 1 d . . . . .
H5 H 1.1270 0.5866 1.1582 0.052 Uiso 1 1 calc R U . . .
C4 C 1.2088(2) 0.5510(2) 1.2870(5) 0.0423(10) Uani 1 1 d . . . . .
C3 C 1.2346(2) 0.4913(2) 1.3466(5) 0.0491(11) Uani 1 1 d . . . . .
H3 H 1.2745 0.4912 1.4104 0.059 Uiso 1 1 calc R U . . .
C2 C 1.2015(2) 0.4319(2) 1.3120(5) 0.0449(10) Uani 1 1 d . . . . .
H2 H 1.2205 0.3922 1.3525 0.054 Uiso 1 1 calc R U . . .
C21 C 1.0399(2) 0.1351(2) 0.8320(5) 0.0386(9) Uani 1 1 d . . . . .
C22 C 1.0462(3) 0.0917(2) 0.6830(5) 0.0577(13) Uani 1 1 d . . . . .
H22A H 1.0939 0.0788 0.6682 0.087 Uiso 1 1 calc R U . . .
H22B H 1.0307 0.1167 0.5899 0.087 Uiso 1 1 calc R U . . .
H22C H 1.0181 0.0521 0.6957 0.087 Uiso 1 1 calc R U . . .
C41 C 1.1260(3) 0.2500 1.4638(6) 0.0348(13) Uani 1 2 d S T P . .
C1 C 0.8753(4) 0.2500 0.8969(8) 0.0503(16) Uani 1 2 d S T P . .
H321 H 1.318(4) 0.2500 1.181(4) 0.10(3) Uiso 1 2 d DS . P . .
H422 H 1.167(2) 0.2916(14) 1.666(5) 0.070(15) Uiso 1 1 d D . . . .
H322 H 1.317(2) 0.2110(16) 1.019(5) 0.093(18) Uiso 1 1 d D . . . .
H421 H 1.103(2) 0.2500 1.697(7) 0.08(2) Uiso 1 2 d DS . P . .


_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 C1 1.809(7) . ?
Ru1 O2 2.062(3) . ?
Ru1 O11 2.063(3) 7_565 ?
Ru1 O11 2.063(3) . ?
Ru1 O21 2.073(3) 7_565 ?
Ru1 O21 2.073(3) . ?
Ru2 O2 1.8990(16) . ?
Ru2 O41 2.035(3) . ?
Ru2 O12 2.038(3) . ?
Ru2 O22 2.039(3) 7_565 ?
Ru2 O31 2.042(3) . ?
Ru2 N1 2.122(3) . ?
O11 C11 1.243(5) . ?
O12 C11 1.225(5) . ?
O2 Ru2 1.8990(16) 7_565 ?
O31 C31 1.233(3) . ?
O22 C21 1.248(5) . ?
O22 Ru2 2.039(3) 7_565 ?
O21 C21 1.242(5) . ?
O41 C41 1.240(3) . ?
O1 C1 1.151(7) . ?
N1 C2 1.338(5) . ?
N1 C6 1.344(5) . ?
N2 C4 1.363(5) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C42 C41 1.498(7) . ?
C42 H422 0.949(19) . ?
C42 H421 0.95(2) . ?
C11 C12 1.503(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C31 O31 1.233(3) 7_565 ?
C31 C32 1.509(8) . ?
C32 H321 0.95(2) . ?
C32 H322 0.937(19) . ?
C6 C5 1.360(5) . ?
C6 H6 0.9300 . ?
C5 C4 1.390(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.375(6) . ?
C3 C2 1.368(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C21 C22 1.504(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C41 O41 1.240(3) 7_565 ?

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
C1 Ru1 O2 179.6(2) . . ?
C1 Ru1 O11 87.05(18) . 7_565 ?
O2 Ru1 O11 92.66(10) . 7_565 ?
C1 Ru1 O11 87.05(17) . . ?
O2 Ru1 O11 92.66(10) . . ?
O11 Ru1 O11 86.13(19) 7_565 . ?
C1 Ru1 O21 88.79(17) . 7_565 ?
O2 Ru1 O21 91.49(10) . 7_565 ?
O11 Ru1 O21 175.72(12) 7_565 7_565 ?
O11 Ru1 O21 92.65(14) . 7_565 ?
C1 Ru1 O21 88.79(17) . . ?
O2 Ru1 O21 91.49(10) . . ?
O11 Ru1 O21 92.65(14) 7_565 . ?
O11 Ru1 O21 175.73(12) . . ?
O21 Ru1 O21 88.27(19) 7_565 . ?
O2 Ru2 O41 94.17(12) . . ?
O2 Ru2 O12 95.98(12) . . ?
O41 Ru2 O12 88.67(14) . . ?
O2 Ru2 O22 94.78(12) . 7_565 ?
O41 Ru2 O22 170.81(11) . 7_565 ?
O12 Ru2 O22 92.48(13) . 7_565 ?
O2 Ru2 O31 95.34(12) . . ?
O41 Ru2 O31 88.86(14) . . ?
O12 Ru2 O31 168.56(12) . . ?
O22 Ru2 O31 88.23(13) 7_565 . ?
O2 Ru2 N1 179.44(12) . . ?
O41 Ru2 N1 86.39(11) . . ?
O12 Ru2 N1 84.05(12) . . ?
O22 Ru2 N1 84.65(11) 7_565 . ?
O31 Ru2 N1 84.64(11) . . ?
C11 O11 Ru1 132.7(3) . . ?
C11 O12 Ru2 134.0(3) . . ?
Ru2 O2 Ru2 121.72(17) 7_565 . ?
Ru2 O2 Ru1 119.13(9) 7_565 . ?
Ru2 O2 Ru1 119.13(9) . . ?
C31 O31 Ru2 132.0(3) . . ?
C21 O22 Ru2 132.0(3) . 7_565 ?
C21 O21 Ru1 134.5(3) . . ?
C41 O41 Ru2 132.9(3) . . ?
C2 N1 C6 115.6(3) . . ?
C2 N1 Ru2 122.4(3) . . ?
C6 N1 Ru2 122.0(3) . . ?
C4 N2 H2A 120.0 . . ?
C4 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C41 C42 H422 109(3) . . ?
C41 C42 H421 106(4) . . ?
H422 C42 H421 106(3) . . ?
O12 C11 O11 127.2(4) . . ?
O12 C11 C12 116.2(4) . . ?
O11 C11 C12 116.6(4) . . ?
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 . . ?
O31 C31 O31 126.6(5) . 7_565 ?
O31 C31 C32 116.7(3) . . ?
O31 C31 C32 116.7(3) 7_565 . ?
C31 C32 H321 105(5) . . ?
C31 C32 H322 111(3) . . ?
H321 C32 H322 109(4) . . ?
N1 C6 C5 124.0(4) . . ?
N1 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N2 C4 C3 121.7(4) . . ?
N2 C4 C5 121.5(4) . . ?
C3 C4 C5 116.8(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N1 C2 C3 124.0(4) . . ?
N1 C2 H2 118.0 . . ?
C3 C2 H2 118.0 . . ?
O21 C21 O22 127.0(4) . . ?
O21 C21 C22 116.8(4) . . ?
O22 C21 C22 116.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O41 C41 O41 125.8(5) 7_565 . ?
O41 C41 C42 117.1(3) 7_565 . ?
O41 C41 C42 117.1(3) . . ?
O1 C1 Ru1 178.7(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O31 0.86 2.56 3.132(5) 124.8 4_765
N2 H2B O1 0.86 2.39 3.255(5) 179.0 5_767
N2 H2A O31 0.86 2.56 3.132(5) 124.8 4_765
N2 H2B O1 0.86 2.39 3.255(5) 179.0 5_767

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.082

