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

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

data_160604e
_database_code_depnum_ccdc_archive 'CCDC 1485797'
_audit_update_record             
;
2016-06-15 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   11.2284(9)
_cell_length_b                   15.3788(12)
_cell_length_c                   15.7738(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2723.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.583
_cell_measurement_theta_max      28.256

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_T_max  0.5877
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13715
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4803
_reflns_number_gt                4516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         4803
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14526(2) 0.760520(19) 0.767594(18) 0.02551(8) Uani 1 1 d . . .
Ru2 Ru 0.26879(2) 0.584834(19) 0.758570(19) 0.02849(8) Uani 1 1 d . . .
Ru3 Ru 0.04954(3) 0.60984(2) 0.83927(2) 0.03047(8) Uani 1 1 d . . .
N1 N 0.2352(3) 0.8481(2) 0.68063(19) 0.0285(7) Uani 1 1 d . . .
N2 N 0.4508(3) 0.6077(2) 0.71831(19) 0.0337(7) Uani 1 1 d . . .
O1 O 0.1964(2) 0.67832(16) 0.66974(16) 0.0276(6) Uani 1 1 d . . .
O2 O 0.3100(2) 0.70346(17) 0.81480(17) 0.0314(6) Uani 1 1 d . . .
O3 O -0.1019(3) 0.7990(2) 0.7109(2) 0.0592(9) Uani 1 1 d . . .
O4 O 0.1099(4) 0.8768(2) 0.9182(2) 0.0703(11) Uani 1 1 d . . .
O5 O 0.2017(4) 0.4294(2) 0.6552(3) 0.0859(13) Uani 1 1 d . . .
O6 O 0.3296(4) 0.4607(3) 0.8969(3) 0.0827(13) Uani 1 1 d . . .
O7 O -0.0042(3) 0.4336(2) 0.9203(2) 0.0671(10) Uani 1 1 d . . .
O8 O -0.1825(3) 0.6943(3) 0.8991(3) 0.0776(12) Uani 1 1 d . . .
O9 O -0.0385(3) 0.5652(2) 0.6599(2) 0.0589(9) Uani 1 1 d . . .
O10 O 0.1954(3) 0.6685(3) 0.9936(2) 0.0656(10) Uani 1 1 d . . .
C1 C 0.2657(3) 0.8114(3) 0.6064(2) 0.0292(8) Uani 1 1 d . . .
C2 C 0.3262(4) 0.8605(3) 0.5462(3) 0.0395(10) Uani 1 1 d . . .
H2 H 0.3481 0.8351 0.4950 0.047 Uiso 1 1 calc R . .
C3 C 0.3541(4) 0.9463(3) 0.5613(3) 0.0491(11) Uani 1 1 d . . .
H3 H 0.3959 0.9786 0.5214 0.059 Uiso 1 1 calc R . .
C4 C 0.3191(4) 0.9831(3) 0.6365(3) 0.0457(11) Uani 1 1 d . . .
H4 H 0.3348 1.0413 0.6479 0.055 Uiso 1 1 calc R . .
C5 C 0.2603(3) 0.9323(3) 0.6947(3) 0.0357(9) Uani 1 1 d . . .
H5 H 0.2369 0.9572 0.7458 0.043 Uiso 1 1 calc R . .
C6 C 0.2241(3) 0.7187(2) 0.5912(2) 0.0288(8) Uani 1 1 d . . .
C7 C 0.3184(4) 0.6662(3) 0.5426(3) 0.0392(10) Uani 1 1 d . . .
H7A H 0.3016 0.6053 0.5479 0.059 Uiso 1 1 calc R . .
H7B H 0.3958 0.6783 0.5656 0.059 Uiso 1 1 calc R . .
H7C H 0.3167 0.6824 0.4838 0.059 Uiso 1 1 calc R . .
C8 C 0.1093(4) 0.7211(3) 0.5378(3) 0.0412(10) Uani 1 1 d . . .
H8A H 0.0507 0.7560 0.5662 0.062 Uiso 1 1 calc R . .
H8B H 0.0794 0.6631 0.5308 0.062 Uiso 1 1 calc R . .
H8C H 0.1263 0.7458 0.4832 0.062 Uiso 1 1 calc R . .
C9 C 0.5029(3) 0.6780(3) 0.7545(3) 0.0345(9) Uani 1 1 d . . .
C10 C 0.6188(3) 0.7010(3) 0.7319(3) 0.0470(11) Uani 1 1 d . . .
H10 H 0.6541 0.7499 0.7559 0.056 Uiso 1 1 calc R . .
C11 C 0.6809(4) 0.6517(4) 0.6741(3) 0.0527(13) Uani 1 1 d . . .
H11 H 0.7580 0.6672 0.6588 0.063 Uiso 1 1 calc R . .
C12 C 0.6286(4) 0.5797(4) 0.6395(3) 0.0537(13) Uani 1 1 d . . .
H12 H 0.6696 0.5451 0.6009 0.064 Uiso 1 1 calc R . .
C13 C 0.5126(4) 0.5593(3) 0.6633(3) 0.0404(10) Uani 1 1 d . . .
H13 H 0.4768 0.5102 0.6401 0.048 Uiso 1 1 calc R . .
C14 C 0.4756(4) 0.6872(3) 0.9088(3) 0.0482(12) Uani 1 1 d . . .
H14A H 0.4572 0.6263 0.9120 0.072 Uiso 1 1 calc R . .
H14B H 0.4360 0.7174 0.9540 0.072 Uiso 1 1 calc R . .
H14C H 0.5601 0.6951 0.9140 0.072 Uiso 1 1 calc R . .
C15 C 0.4523(4) 0.8217(3) 0.8223(3) 0.0554(13) Uani 1 1 d . . .
H15A H 0.3937 0.8491 0.8578 0.083 Uiso 1 1 calc R . .
H15B H 0.4446 0.8430 0.7654 0.083 Uiso 1 1 calc R . .
H15C H 0.5305 0.8349 0.8433 0.083 Uiso 1 1 calc R . .
C16 C -0.0064(3) 0.7853(3) 0.7326(3) 0.0344(9) Uani 1 1 d . . .
C17 C 0.1212(4) 0.8312(3) 0.8610(3) 0.0390(10) Uani 1 1 d . . .
C18 C 0.2255(4) 0.4884(3) 0.6955(3) 0.0476(12) Uani 1 1 d . . .
C19 C 0.3058(4) 0.5100(3) 0.8441(3) 0.0440(11) Uani 1 1 d . . .
C20 C 0.0194(4) 0.4968(3) 0.8872(3) 0.0416(10) Uani 1 1 d . . .
C21 C -0.0959(4) 0.6639(3) 0.8773(3) 0.0424(11) Uani 1 1 d . . .
C22 C -0.0033(3) 0.5818(3) 0.7258(3) 0.0421(10) Uani 1 1 d . . .
C23 C 0.1436(4) 0.6481(3) 0.9352(3) 0.0420(10) Uani 1 1 d . . .
C30 C 0.4334(3) 0.7235(3) 0.8232(3) 0.0351(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C16 1.830(4) . ?
Ru1 C17 1.851(4) . ?
Ru1 O1 2.076(3) . ?
Ru1 N1 2.171(3) . ?
Ru1 O2 2.178(2) . ?
Ru1 Ru3 2.7934(4) . ?
Ru1 Ru2 3.0405(4) . ?
Ru2 C19 1.821(5) . ?
Ru2 C18 1.850(5) . ?
Ru2 O2 2.081(3) . ?
Ru2 O1 2.166(3) . ?
Ru2 N2 2.169(3) . ?
Ru2 Ru3 2.7980(4) . ?
Ru3 C20 1.925(5) . ?
Ru3 C21 1.928(5) . ?
Ru3 C22 1.934(5) . ?
Ru3 C23 1.937(5) . ?
N1 C5 1.344(5) . ?
N1 C1 1.344(5) . ?
N2 C13 1.338(5) . ?
N2 C9 1.355(5) . ?
O1 C6 1.420(4) . ?
O2 C30 1.426(4) . ?
O3 C16 1.146(5) . ?
O4 C17 1.149(5) . ?
O5 C18 1.141(5) . ?
O6 C19 1.157(5) . ?
O7 C20 1.135(5) . ?
O8 C21 1.132(5) . ?
O9 C22 1.142(5) . ?
O10 C23 1.133(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.520(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.535(5) . ?
C6 C8 1.540(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.395(5) . ?
C9 C30 1.508(6) . ?
C10 C11 1.376(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C30 1.537(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C30 1.526(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C16 Ru1 C17 88.99(19) . . ?
C16 Ru1 O1 99.19(14) . . ?
C17 Ru1 O1 171.82(15) . . ?
C16 Ru1 N1 96.47(15) . . ?
C17 Ru1 N1 101.93(15) . . ?
O1 Ru1 N1 77.24(10) . . ?
C16 Ru1 O2 167.69(14) . . ?
C17 Ru1 O2 95.06(15) . . ?
O1 Ru1 O2 76.94(10) . . ?
N1 Ru1 O2 94.06(10) . . ?
C16 Ru1 Ru3 86.40(12) . . ?
C17 Ru1 Ru3 96.25(13) . . ?
O1 Ru1 Ru3 84.39(7) . . ?
N1 Ru1 Ru3 161.63(8) . . ?
O2 Ru1 Ru3 81.61(7) . . ?
C16 Ru1 Ru2 126.55(12) . . ?
C17 Ru1 Ru2 128.74(13) . . ?
O1 Ru1 Ru2 45.41(7) . . ?
N1 Ru1 Ru2 108.01(8) . . ?
O2 Ru1 Ru2 43.17(7) . . ?
Ru3 Ru1 Ru2 57.132(11) . . ?
C19 Ru2 C18 87.2(2) . . ?
C19 Ru2 O2 100.81(17) . . ?
C18 Ru2 O2 171.95(17) . . ?
C19 Ru2 O1 169.81(15) . . ?
C18 Ru2 O1 94.91(17) . . ?
O2 Ru2 O1 77.13(10) . . ?
C19 Ru2 N2 96.00(16) . . ?
C18 Ru2 N2 102.73(16) . . ?
O2 Ru2 N2 76.89(11) . . ?
O1 Ru2 N2 93.25(10) . . ?
C19 Ru2 Ru3 87.16(13) . . ?
C18 Ru2 Ru3 97.09(14) . . ?
O2 Ru2 Ru3 83.17(7) . . ?
O1 Ru2 Ru3 82.70(6) . . ?
N2 Ru2 Ru3 160.05(9) . . ?
C19 Ru2 Ru1 129.11(15) . . ?
C18 Ru2 Ru1 128.12(15) . . ?
O2 Ru2 Ru1 45.76(7) . . ?
O1 Ru2 Ru1 43.05(7) . . ?
N2 Ru2 Ru1 107.43(9) . . ?
Ru3 Ru2 Ru1 56.987(10) . . ?
C20 Ru3 C21 96.80(19) . . ?
C20 Ru3 C22 96.22(19) . . ?
C21 Ru3 C22 97.15(18) . . ?
C20 Ru3 C23 93.61(18) . . ?
C21 Ru3 C23 95.02(18) . . ?
C22 Ru3 C23 163.32(17) . . ?
C20 Ru3 Ru1 167.27(13) . . ?
C21 Ru3 Ru1 95.38(14) . . ?
C22 Ru3 Ru1 85.89(12) . . ?
C23 Ru3 Ru1 81.64(13) . . ?
C20 Ru3 Ru2 102.08(13) . . ?
C21 Ru3 Ru2 161.07(14) . . ?
C22 Ru3 Ru2 79.52(11) . . ?
C23 Ru3 Ru2 85.27(13) . . ?
Ru1 Ru3 Ru2 65.881(11) . . ?
C5 N1 C1 119.6(3) . . ?
C5 N1 Ru1 126.2(3) . . ?
C1 N1 Ru1 114.2(3) . . ?
C13 N2 C9 119.6(3) . . ?
C13 N2 Ru2 126.1(3) . . ?
C9 N2 Ru2 114.4(2) . . ?
C6 O1 Ru1 116.3(2) . . ?
C6 O1 Ru2 140.6(2) . . ?
Ru1 O1 Ru2 91.55(10) . . ?
C30 O2 Ru2 116.4(2) . . ?
C30 O2 Ru1 140.3(2) . . ?
Ru2 O2 Ru1 91.07(9) . . ?
N1 C1 C2 119.4(4) . . ?
N1 C1 C6 116.9(3) . . ?
C2 C1 C6 123.5(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 C1 109.9(3) . . ?
O1 C6 C7 110.9(3) . . ?
C1 C6 C7 111.1(3) . . ?
O1 C6 C8 107.7(3) . . ?
C1 C6 C8 108.7(3) . . ?
C7 C6 C8 108.5(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 119.8(4) . . ?
N2 C9 C30 116.7(3) . . ?
C10 C9 C30 123.3(4) . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 118.5(4) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
N2 C13 C12 122.4(4) . . ?
N2 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C30 C14 H14A 109.5 . . ?
C30 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C30 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C15 H15A 109.5 . . ?
C30 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C30 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 Ru1 178.5(4) . . ?
O4 C17 Ru1 177.5(4) . . ?
O5 C18 Ru2 177.9(4) . . ?
O6 C19 Ru2 178.2(5) . . ?
O7 C20 Ru3 174.3(4) . . ?
O8 C21 Ru3 178.7(4) . . ?
O9 C22 Ru3 177.5(3) . . ?
O10 C23 Ru3 177.0(4) . . ?
O2 C30 C9 109.6(3) . . ?
O2 C30 C15 110.4(3) . . ?
C9 C30 C15 112.4(4) . . ?
O2 C30 C14 107.6(3) . . ?
C9 C30 C14 107.7(3) . . ?
C15 C30 C14 108.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.187
####################################################################### 
# 
# 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_160711c
_database_code_depnum_ccdc_archive 'CCDC 1492241'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 N2 O10 Ru3'
_chemical_formula_weight         851.70

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.0348(13)
_cell_length_b                   12.0348(13)
_cell_length_c                   21.3648(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3094.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4474
_cell_measurement_theta_min      2.663
_cell_measurement_theta_max      19.919

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15625
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2735
_reflns_number_gt                2345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0412P)²+4.3450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(8)
_refine_ls_number_reflns         2735
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.47183(4) 0.64358(4) 1.01654(3) 0.04560(16) Uani 1 1 d . . .
Ru2 Ru 0.69455(4) 0.69455(4) 1.0000 0.0489(2) Uani 1 2 d S . .
N1 N 0.3125(5) 0.5641(4) 1.0047(3) 0.0606(15) Uani 1 1 d . . .
O1 O 0.4971(3) 0.5394(3) 0.94041(18) 0.0467(10) Uani 1 1 d . . .
O2 O 0.4234(6) 0.8525(5) 0.9476(4) 0.111(2) Uani 1 1 d . . .
O3 O 0.4634(6) 0.7743(6) 1.1356(3) 0.115(3) Uani 1 1 d . . .
O4 O 0.7144(5) 0.6319(6) 1.1391(3) 0.0884(19) Uani 1 1 d . . .
O5 O 0.9416(5) 0.6788(7) 0.9666(4) 0.120(3) Uani 1 1 d . . .
C1 C 0.4019(6) 0.4988(6) 0.9094(3) 0.0574(17) Uani 1 1 d . . .
C2 C 0.3674(7) 0.5846(7) 0.8572(4) 0.080(2) Uani 1 1 d . . .
H2A H 0.3170 0.6401 0.8738 0.096 Uiso 1 1 calc R . .
H2B H 0.4322 0.6218 0.8401 0.096 Uiso 1 1 calc R . .
C3 C 0.3118(9) 0.5165(9) 0.8086(4) 0.096(3) Uani 1 1 d . . .
H3A H 0.2340 0.5057 0.8188 0.115 Uiso 1 1 calc R . .
H3B H 0.3169 0.5522 0.7680 0.115 Uiso 1 1 calc R . .
C4 C 0.3706(9) 0.4103(10) 0.8082(5) 0.104(3) Uani 1 1 d . . .
H4A H 0.4277 0.4106 0.7761 0.124 Uiso 1 1 calc R . .
H4B H 0.3192 0.3502 0.7993 0.124 Uiso 1 1 calc R . .
C5 C 0.4233(7) 0.3938(7) 0.8728(4) 0.075(2) Uani 1 1 d . . .
H5A H 0.3901 0.3305 0.8938 0.090 Uiso 1 1 calc R . .
H5B H 0.5025 0.3807 0.8688 0.090 Uiso 1 1 calc R . .
C6 C 0.3060(6) 0.4930(6) 0.9554(3) 0.0560(17) Uani 1 1 d . . .
C7 C 0.2103(7) 0.4307(7) 0.9462(4) 0.078(2) Uani 1 1 d . . .
H7 H 0.2070 0.3806 0.9132 0.093 Uiso 1 1 calc R . .
C8 C 0.1216(7) 0.4420(8) 0.9848(5) 0.087(3) Uani 1 1 d . . .
H8 H 0.0581 0.3995 0.9783 0.105 Uiso 1 1 calc R . .
C9 C 0.1257(6) 0.5165(8) 1.0335(5) 0.085(3) Uani 1 1 d . . .
H9 H 0.0648 0.5268 1.0596 0.102 Uiso 1 1 calc R . .
C10 C 0.2236(6) 0.5763(7) 1.0427(4) 0.070(2) Uani 1 1 d . . .
H10 H 0.2279 0.6260 1.0760 0.084 Uiso 1 1 calc R . .
C11 C 0.4406(6) 0.7724(6) 0.9748(4) 0.066(2) Uani 1 1 d . . .
C12 C 0.4651(6) 0.7244(7) 1.0898(4) 0.070(2) Uani 1 1 d . . .
C13 C 0.7070(6) 0.6520(6) 1.0878(4) 0.0613(19) Uani 1 1 d . . .
C14 C 0.8513(6) 0.6841(7) 0.9798(4) 0.070(2) 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 C11 1.828(8) . ?
Ru1 C12 1.845(8) . ?
Ru1 O1 2.076(4) . ?
Ru1 O1 2.149(4) 7_557 ?
Ru1 N1 2.158(5) . ?
Ru1 Ru2 2.7722(8) . ?
Ru1 Ru1 3.0073(10) 7_557 ?
Ru2 C14 1.939(8) . ?
Ru2 C14 1.939(8) 7_557 ?
Ru2 C13 1.951(8) 7_557 ?
Ru2 C13 1.951(8) . ?
Ru2 Ru1 2.7722(8) 7_557 ?
N1 C10 1.352(9) . ?
N1 C6 1.359(9) . ?
O1 C1 1.410(8) . ?
O1 Ru1 2.149(4) 7_557 ?
O2 C11 1.144(9) . ?
O3 C12 1.148(9) . ?
O4 C13 1.125(8) . ?
O5 C14 1.124(9) . ?
C1 C5 1.508(10) . ?
C1 C6 1.519(10) . ?
C1 C2 1.576(10) . ?
C2 C3 1.483(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.461(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.533(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.387(10) . ?
C7 C8 1.355(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(11) . ?
C9 H9 0.9300 . ?
C10 H10 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
C11 Ru1 C12 87.6(4) . . ?
C11 Ru1 O1 99.2(3) . . ?
C12 Ru1 O1 171.8(3) . . ?
C11 Ru1 O1 169.4(3) . 7_557 ?
C12 Ru1 O1 94.9(3) . 7_557 ?
O1 Ru1 O1 77.56(17) . 7_557 ?
C11 Ru1 N1 97.8(3) . . ?
C12 Ru1 N1 107.1(3) . . ?
O1 Ru1 N1 76.71(19) . . ?
O1 Ru1 N1 91.32(19) 7_557 . ?
C11 Ru1 Ru2 87.1(2) . . ?
C12 Ru1 Ru2 91.9(2) . . ?
O1 Ru1 Ru2 83.82(11) . . ?
O1 Ru1 Ru2 82.53(11) 7_557 . ?
N1 Ru1 Ru2 160.43(16) . . ?
C11 Ru1 Ru1 127.6(2) . 7_557 ?
C12 Ru1 Ru1 126.3(3) . 7_557 ?
O1 Ru1 Ru1 45.60(10) . 7_557 ?
O1 Ru1 Ru1 43.64(11) 7_557 7_557 ?
N1 Ru1 Ru1 106.16(15) . 7_557 ?
Ru2 Ru1 Ru1 57.153(13) . 7_557 ?
C14 Ru2 C14 100.1(5) . 7_557 ?
C14 Ru2 C13 92.7(3) . 7_557 ?
C14 Ru2 C13 97.0(3) 7_557 7_557 ?
C14 Ru2 C13 97.0(3) . . ?
C14 Ru2 C13 92.7(3) 7_557 . ?
C13 Ru2 C13 164.9(4) 7_557 . ?
C14 Ru2 Ru1 97.1(2) . 7_557 ?
C14 Ru2 Ru1 162.7(2) 7_557 7_557 ?
C13 Ru2 Ru1 83.9(2) 7_557 7_557 ?
C13 Ru2 Ru1 83.5(2) . 7_557 ?
C14 Ru2 Ru1 162.7(2) . . ?
C14 Ru2 Ru1 97.1(2) 7_557 . ?
C13 Ru2 Ru1 83.5(2) 7_557 . ?
C13 Ru2 Ru1 83.9(2) . . ?
Ru1 Ru2 Ru1 65.69(3) 7_557 . ?
C10 N1 C6 119.3(6) . . ?
C10 N1 Ru1 125.7(5) . . ?
C6 N1 Ru1 115.0(5) . . ?
C1 O1 Ru1 117.3(4) . . ?
C1 O1 Ru1 137.4(4) . 7_557 ?
Ru1 O1 Ru1 90.76(15) . 7_557 ?
O1 C1 C5 113.3(6) . . ?
O1 C1 C6 109.2(5) . . ?
C5 C1 C6 115.2(6) . . ?
O1 C1 C2 108.6(5) . . ?
C5 C1 C2 103.2(6) . . ?
C6 C1 C2 106.7(6) . . ?
C3 C2 C1 104.6(7) . . ?
C3 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C4 C3 C2 105.6(8) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C3 C4 C5 108.0(8) . . ?
C3 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C1 C5 C4 106.7(7) . . ?
C1 C5 H5A 110.4 . . ?
C4 C5 H5A 110.4 . . ?
C1 C5 H5B 110.4 . . ?
C4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N1 C6 C7 119.8(7) . . ?
N1 C6 C1 115.4(6) . . ?
C7 C6 C1 124.4(7) . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.8(8) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 118.3(8) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N1 C10 C9 121.8(8) . . ?
N1 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O2 C11 Ru1 178.1(8) . . ?
O3 C12 Ru1 178.5(8) . . ?
O4 C13 Ru2 177.2(7) . . ?
O5 C14 Ru2 178.3(8) . . ?

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
C11 Ru1 Ru2 C14 -131.0(8) . . . . ?
C12 Ru1 Ru2 C14 141.5(8) . . . . ?
O1 Ru1 Ru2 C14 -31.4(8) . . . . ?
O1 Ru1 Ru2 C14 46.8(8) 7_557 . . . ?
N1 Ru1 Ru2 C14 -25.8(9) . . . . ?
Ru1 Ru1 Ru2 C14 8.4(8) 7_557 . . . ?
C11 Ru1 Ru2 C14 43.1(3) . . . 7_557 ?
C12 Ru1 Ru2 C14 -44.4(4) . . . 7_557 ?
O1 Ru1 Ru2 C14 142.7(3) . . . 7_557 ?
O1 Ru1 Ru2 C14 -139.1(3) 7_557 . . 7_557 ?
N1 Ru1 Ru2 C14 148.3(5) . . . 7_557 ?
Ru1 Ru1 Ru2 C14 -177.5(2) 7_557 . . 7_557 ?
C11 Ru1 Ru2 C13 -53.2(3) . . . 7_557 ?
C12 Ru1 Ru2 C13 -140.7(4) . . . 7_557 ?
O1 Ru1 Ru2 C13 46.4(2) . . . 7_557 ?
O1 Ru1 Ru2 C13 124.6(2) 7_557 . . 7_557 ?
N1 Ru1 Ru2 C13 52.0(5) . . . 7_557 ?
Ru1 Ru1 Ru2 C13 86.2(2) 7_557 . . 7_557 ?
C11 Ru1 Ru2 C13 135.0(3) . . . . ?
C12 Ru1 Ru2 C13 47.5(4) . . . . ?
O1 Ru1 Ru2 C13 -125.4(3) . . . . ?
O1 Ru1 Ru2 C13 -47.2(3) 7_557 . . . ?
N1 Ru1 Ru2 C13 -119.8(5) . . . . ?
Ru1 Ru1 Ru2 C13 -85.6(2) 7_557 . . . ?
C11 Ru1 Ru2 Ru1 -139.4(3) . . . 7_557 ?
C12 Ru1 Ru2 Ru1 133.1(3) . . . 7_557 ?
O1 Ru1 Ru2 Ru1 -39.85(11) . . . 7_557 ?
O1 Ru1 Ru2 Ru1 38.36(11) 7_557 . . 7_557 ?
N1 Ru1 Ru2 Ru1 -34.2(5) . . . 7_557 ?
C11 Ru1 N1 C10 -87.1(7) . . . . ?
C12 Ru1 N1 C10 2.8(7) . . . . ?
O1 Ru1 N1 C10 175.3(6) . . . . ?
O1 Ru1 N1 C10 98.4(6) 7_557 . . . ?
Ru2 Ru1 N1 C10 169.5(4) . . . . ?
Ru1 Ru1 N1 C10 140.0(6) 7_557 . . . ?
C11 Ru1 N1 C6 95.6(5) . . . . ?
C12 Ru1 N1 C6 -174.6(5) . . . . ?
O1 Ru1 N1 C6 -2.1(4) . . . . ?
O1 Ru1 N1 C6 -79.0(5) 7_557 . . . ?
Ru2 Ru1 N1 C6 -7.9(8) . . . . ?
Ru1 Ru1 N1 C6 -37.3(5) 7_557 . . . ?
C11 Ru1 O1 C1 -78.5(5) . . . . ?
C12 Ru1 O1 C1 136(2) . . . . ?
O1 Ru1 O1 C1 111.9(4) 7_557 . . . ?
N1 Ru1 O1 C1 17.5(4) . . . . ?
Ru2 Ru1 O1 C1 -164.5(4) . . . . ?
Ru1 Ru1 O1 C1 146.7(5) 7_557 . . . ?
C11 Ru1 O1 Ru1 134.9(2) . . . 7_557 ?
C12 Ru1 O1 Ru1 -10(2) . . . 7_557 ?
O1 Ru1 O1 Ru1 -34.80(19) 7_557 . . 7_557 ?
N1 Ru1 O1 Ru1 -129.2(2) . . . 7_557 ?
Ru2 Ru1 O1 Ru1 48.89(10) . . . 7_557 ?
Ru1 O1 C1 C5 -157.8(5) . . . . ?
Ru1 O1 C1 C5 -32.0(9) 7_557 . . . ?
Ru1 O1 C1 C6 -27.9(6) . . . . ?
Ru1 O1 C1 C6 97.9(7) 7_557 . . . ?
Ru1 O1 C1 C2 88.2(6) . . . . ?
Ru1 O1 C1 C2 -146.1(5) 7_557 . . . ?
O1 C1 C2 C3 151.6(7) . . . . ?
C5 C1 C2 C3 31.1(9) . . . . ?
C6 C1 C2 C3 -90.7(8) . . . . ?
C1 C2 C3 C4 -34.9(10) . . . . ?
C2 C3 C4 C5 25.2(12) . . . . ?
O1 C1 C5 C4 -133.1(7) . . . . ?
C6 C1 C5 C4 100.1(8) . . . . ?
C2 C1 C5 C4 -15.8(9) . . . . ?
C3 C4 C5 C1 -5.0(11) . . . . ?
C10 N1 C6 C7 -2.6(10) . . . . ?
Ru1 N1 C6 C7 175.0(6) . . . . ?
C10 N1 C6 C1 170.3(6) . . . . ?
Ru1 N1 C6 C1 -12.1(7) . . . . ?
O1 C1 C6 N1 25.4(8) . . . . ?
C5 C1 C6 N1 154.3(6) . . . . ?
C2 C1 C6 N1 -91.8(7) . . . . ?
O1 C1 C6 C7 -162.0(7) . . . . ?
C5 C1 C6 C7 -33.2(10) . . . . ?
C2 C1 C6 C7 80.7(9) . . . . ?
N1 C6 C7 C8 1.9(12) . . . . ?
C1 C6 C7 C8 -170.3(8) . . . . ?
C6 C7 C8 C9 0.4(14) . . . . ?
C7 C8 C9 C10 -1.9(14) . . . . ?
C6 N1 C10 C9 1.1(12) . . . . ?
Ru1 N1 C10 C9 -176.2(6) . . . . ?
C8 C9 C10 N1 1.2(13) . . . . ?
C12 Ru1 C11 O2 132(24) . . . . ?
O1 Ru1 C11 O2 -44(24) . . . . ?
O1 Ru1 C11 O2 28(25) 7_557 . . . ?
N1 Ru1 C11 O2 -121(24) . . . . ?
Ru2 Ru1 C11 O2 40(24) . . . . ?
Ru1 Ru1 C11 O2 -4(24) 7_557 . . . ?
C11 Ru1 C12 O3 -113(32) . . . . ?
O1 Ru1 C12 O3 33(33) . . . . ?
O1 Ru1 C12 O3 57(32) 7_557 . . . ?
N1 Ru1 C12 O3 149(32) . . . . ?
Ru2 Ru1 C12 O3 -26(32) . . . . ?
Ru1 Ru1 C12 O3 23(32) 7_557 . . . ?
C14 Ru2 C13 O4 94(14) . . . . ?
C14 Ru2 C13 O4 -6(14) 7_557 . . . ?
C13 Ru2 C13 O4 -136(14) 7_557 . . . ?
Ru1 Ru2 C13 O4 -169(14) 7_557 . . . ?
Ru1 Ru2 C13 O4 -103(14) . . . . ?
C14 Ru2 C14 O5 -87(29) 7_557 . . . ?
C13 Ru2 C14 O5 11(30) 7_557 . . . ?
C13 Ru2 C14 O5 179(100) . . . . ?
Ru1 Ru2 C14 O5 95(29) 7_557 . . . ?
Ru1 Ru2 C14 O5 87(29) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_161118d
_database_code_depnum_ccdc_archive 'CCDC 1518232'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H23.33 N2 O12 Ru3'
_chemical_formula_weight         955.09

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   37.380(3)
_cell_length_b                   11.6310(11)
_cell_length_c                   14.8401(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3980(10)
_cell_angle_gamma                90.00
_cell_volume                     6433.0(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2391
_cell_measurement_theta_min      2.741
_cell_measurement_theta_max      16.188

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16509
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1513
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10515
_reflns_number_gt                4074
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_number_reflns         10515
_refine_ls_number_parameters     693
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.80037(4) 0.43095(13) 0.19368(9) 0.0855(5) Uani 1 1 d . . .
Ru2 Ru 0.75873(4) 0.57674(13) 0.31536(10) 0.0862(5) Uani 1 1 d . . .
Ru3 Ru 0.81920(4) 0.65493(15) 0.23824(11) 0.1018(6) Uani 1 1 d . . .
Ru4 Ru 0.52953(6) 0.20525(19) 0.57146(17) 0.1512(9) Uani 1 1 d . . .
Ru5 Ru 0.5000 0.4017(3) 0.5000 0.1360(11) Uani 1 2 d S . .
N1 N 0.7796(4) 0.2607(14) 0.2048(14) 0.099(5) Uani 1 1 d . . .
N2 N 0.7115(4) 0.4807(13) 0.3362(13) 0.091(4) Uani 1 1 d . . .
N3 N 0.5430(7) 0.031(3) 0.575(4) 0.183(11) Uani 1 1 d . . .
O1 O 0.7894(2) 0.4243(12) 0.3283(6) 0.084(3) Uani 1 1 d . . .
O2 O 0.8961(4) 0.1491(16) 0.5878(13) 0.147(5) Uani 1 1 d . . .
O3 O 0.7477(3) 0.4996(10) 0.1902(7) 0.090(3) Uani 1 1 d . . .
O4 O 0.6251(5) 0.6247(15) -0.1061(13) 0.152(6) Uani 1 1 d . . .
O5 O 0.8060(5) 0.4449(16) -0.0040(10) 0.153(6) Uani 1 1 d . . .
O6 O 0.8780(4) 0.3735(16) 0.2139(11) 0.148(6) Uani 1 1 d . . .
O7 O 0.7242(4) 0.7996(13) 0.2797(10) 0.122(5) Uani 1 1 d . . .
O8 O 0.7847(4) 0.6634(15) 0.4949(11) 0.146(6) Uani 1 1 d . . .
O9 O 0.7652(4) 0.7103(15) 0.0728(10) 0.142(6) Uani 1 1 d . . .
O10 O 0.8600(4) 0.5341(14) 0.4017(10) 0.127(5) Uani 1 1 d . . .
O11 O 0.8861(5) 0.6729(19) 0.1346(12) 0.177(7) Uani 1 1 d . . .
O12 O 0.8192(5) 0.8917(18) 0.3223(13) 0.161(7) Uani 1 1 d . . .
O13 O 0.5234(4) 0.1517(18) 0.4418(11) 0.159(6) Uani 1 1 d . . .
O14 O 0.6481(5) 0.1038(16) 0.1799(16) 0.166(6) Uani 1 1 d . . .
O15 O 0.6022(6) 0.298(2) 0.5531(16) 0.207(9) Uani 1 1 d . . .
O16 O 0.5295(9) 0.301(3) 0.7530(17) 0.260(13) Uani 1 1 d . . .
O17 O 0.5524(7) 0.385(2) 0.3605(16) 0.226(10) Uani 1 1 d . . .
O18 O 0.4560(8) 0.543(3) 0.369(2) 0.255(13) Uani 1 1 d . . .
C1 C 0.7735(6) 0.186(2) 0.1335(16) 0.107(6) Uani 1 1 d . . .
H1 H 0.7821 0.2052 0.0782 0.129 Uiso 1 1 calc R . .
C2 C 0.7565(6) 0.092(3) 0.1404(17) 0.119(7) Uani 1 1 d . . .
C3 C 0.7444(6) 0.063(2) 0.2174(19) 0.124(7) Uani 1 1 d . . .
H3 H 0.7320 -0.0063 0.2211 0.148 Uiso 1 1 calc R . .
C4 C 0.7495(5) 0.134(2) 0.2971(15) 0.110(6) Uani 1 1 d . . .
H4 H 0.7401 0.1154 0.3514 0.131 Uiso 1 1 calc R . .
C5 C 0.7696(5) 0.233(2) 0.2865(16) 0.098(6) Uani 1 1 d . . .
C6 C 0.7776(5) 0.3192(19) 0.3561(13) 0.095(6) Uani 1 1 d . . .
H6 H 0.7563 0.3306 0.3897 0.114 Uiso 1 1 calc R . .
C7 C 0.8087(5) 0.2660(19) 0.4220(16) 0.099(6) Uani 1 1 d . . .
C8 C 0.8348(7) 0.192(2) 0.3935(15) 0.116(7) Uani 1 1 d . . .
H8 H 0.8322 0.1637 0.3347 0.139 Uiso 1 1 calc R . .
C9 C 0.8649(6) 0.158(2) 0.450(2) 0.130(7) Uani 1 1 d . . .
H9 H 0.8828 0.1126 0.4282 0.156 Uiso 1 1 calc R . .
C10 C 0.8670(7) 0.194(2) 0.538(2) 0.124(8) Uani 1 1 d . . .
C11 C 0.8397(7) 0.272(2) 0.5753(16) 0.123(7) Uani 1 1 d . . .
H11 H 0.8416 0.3003 0.6341 0.148 Uiso 1 1 calc R . .
C12 C 0.8123(6) 0.2972(18) 0.5142(17) 0.112(7) Uani 1 1 d . . .
H12 H 0.7936 0.3398 0.5351 0.135 Uiso 1 1 calc R . .
C13 C 0.8970(6) 0.186(2) 0.6801(18) 0.170(11) Uani 1 1 d . . .
H13A H 0.8948 0.2684 0.6821 0.255 Uiso 1 1 calc R . .
H13B H 0.9193 0.1635 0.7113 0.255 Uiso 1 1 calc R . .
H13C H 0.8775 0.1516 0.7087 0.255 Uiso 1 1 calc R . .
C14 C 0.6962(6) 0.4758(17) 0.4178(14) 0.098(6) Uani 1 1 d . . .
H14 H 0.7066 0.5153 0.4676 0.118 Uiso 1 1 calc R . .
C15 C 0.6652(7) 0.411(2) 0.4252(17) 0.111(7) Uani 1 1 d . . .
H15 H 0.6558 0.4040 0.4811 0.133 Uiso 1 1 calc R . .
C16 C 0.6496(6) 0.363(2) 0.356(2) 0.126(8) Uani 1 1 d . . .
H16 H 0.6277 0.3256 0.3603 0.151 Uiso 1 1 calc R . .
C17 C 0.6662(6) 0.3658(19) 0.2729(16) 0.115(6) Uani 1 1 d . . .
H17 H 0.6560 0.3262 0.2228 0.138 Uiso 1 1 calc R . .
C18 C 0.6966(6) 0.427(2) 0.2674(15) 0.095(5) Uani 1 1 d . . .
C19 C 0.7153(5) 0.4365(18) 0.1801(12) 0.091(5) Uani 1 1 d . . .
H19 H 0.7220 0.3580 0.1640 0.109 Uiso 1 1 calc R . .
C20 C 0.6919(5) 0.482(2) 0.1001(15) 0.100(6) Uani 1 1 d . . .
C21 C 0.6828(5) 0.416(2) 0.0245(16) 0.115(6) Uani 1 1 d . . .
H21 H 0.6917 0.3415 0.0208 0.138 Uiso 1 1 calc R . .
C22 C 0.6605(6) 0.460(2) -0.0454(16) 0.127(7) Uani 1 1 d . . .
H22 H 0.6562 0.4178 -0.0983 0.152 Uiso 1 1 calc R . .
C23 C 0.6443(7) 0.567(3) -0.0383(19) 0.129(7) Uani 1 1 d . . .
C24 C 0.6565(6) 0.639(2) 0.0330(18) 0.128(7) Uani 1 1 d . . .
H24 H 0.6504 0.7162 0.0327 0.153 Uiso 1 1 calc R . .
C25 C 0.6780(6) 0.592(2) 0.1038(15) 0.118(7) Uani 1 1 d . . .
H25 H 0.6832 0.6363 0.1555 0.141 Uiso 1 1 calc R . .
C26 C 0.6134(7) 0.545(2) -0.1828(17) 0.171(10) Uani 1 1 d . . .
H26A H 0.6165 0.4665 -0.1632 0.257 Uiso 1 1 calc R . .
H26B H 0.6276 0.5587 -0.2329 0.257 Uiso 1 1 calc R . .
H26C H 0.5886 0.5583 -0.2012 0.257 Uiso 1 1 calc R . .
C27 C 0.8060(5) 0.452(2) 0.0732(15) 0.110(7) Uani 1 1 d . . .
C28 C 0.8466(6) 0.3907(19) 0.2040(13) 0.113(7) Uani 1 1 d . . .
C29 C 0.7368(5) 0.708(2) 0.2949(13) 0.105(6) Uani 1 1 d . . .
C30 C 0.7747(5) 0.6323(18) 0.4221(14) 0.105(6) Uani 1 1 d . . .
C31 C 0.7853(6) 0.692(2) 0.1368(15) 0.113(7) Uani 1 1 d . . .
C32 C 0.8448(5) 0.585(2) 0.3414(14) 0.104(6) Uani 1 1 d . . .
C33 C 0.8608(6) 0.665(2) 0.1753(15) 0.120(7) Uani 1 1 d . . .
C34 C 0.8174(6) 0.802(2) 0.2982(16) 0.118(7) Uani 1 1 d . . .
C35 C 0.5522(9) -0.038(5) 0.649(3) 0.182(13) Uani 1 1 d . . .
H35 H 0.5531 -0.0078 0.7074 0.219 Uiso 1 1 calc R . .
C36 C 0.5601(9) -0.153(5) 0.635(4) 0.193(13) Uani 1 1 d . . .
H36 H 0.5664 -0.2015 0.6830 0.232 Uiso 1 1 calc R . .
C37 C 0.5584(9) -0.193(4) 0.546(5) 0.198(14) Uani 1 1 d . . .
H37 H 0.5638 -0.2696 0.5367 0.238 Uiso 1 1 calc R . .
C38 C 0.5489(10) -0.124(6) 0.470(3) 0.191(13) Uani 1 1 d . . .
H38 H 0.5477 -0.1541 0.4120 0.229 Uiso 1 1 calc R . .
C39 C 0.5415(10) -0.008(5) 0.486(5) 0.178(13) Uani 1 1 d . . .
C40 C 0.5342(10) 0.032(3) 0.408(3) 0.168(13) Uani 1 1 d . . .
H40 H 0.5144 -0.0086 0.3748 0.201 Uiso 1 1 calc R . .
C41 C 0.5668(11) 0.050(3) 0.351(3) 0.164(11) Uani 1 1 d . . .
C42 C 0.6026(12) 0.041(3) 0.380(2) 0.166(11) Uani 1 1 d . . .
H42 H 0.6092 0.0222 0.4402 0.199 Uiso 1 1 calc R . .
C43 C 0.6289(8) 0.060(3) 0.321(3) 0.159(10) Uani 1 1 d . . .
H43 H 0.6530 0.0543 0.3416 0.191 Uiso 1 1 calc R . .
C44 C 0.6195(10) 0.087(3) 0.232(3) 0.161(10) Uani 1 1 d . . .
C45 C 0.5838(12) 0.096(3) 0.203(2) 0.170(11) Uani 1 1 d . . .
H45 H 0.5773 0.1137 0.1433 0.204 Uiso 1 1 calc R . .
C46 C 0.5576(8) 0.078(3) 0.262(3) 0.167(10) Uani 1 1 d . . .
H46 H 0.5336 0.0851 0.2419 0.200 Uiso 1 1 calc R . .
C47 C 0.6393(8) 0.111(3) 0.075(2) 0.214(14) Uani 1 1 d . . .
H47A H 0.6235 0.0493 0.0556 0.321 Uiso 1 1 calc R . .
H47B H 0.6611 0.1052 0.0450 0.321 Uiso 1 1 calc R . .
H47C H 0.6278 0.1832 0.0599 0.321 Uiso 1 1 calc R . .
C48 C 0.5728(9) 0.257(3) 0.577(2) 0.180(12) Uani 1 1 d . . .
C49 C 0.5332(9) 0.249(3) 0.680(2) 0.173(12) Uani 1 1 d . . .
C50 C 0.5301(8) 0.387(3) 0.420(2) 0.180(12) Uani 1 1 d . . .
C51 C 0.4796(10) 0.485(3) 0.417(3) 0.202(14) 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 C28 1.78(2) . ?
Ru1 C27 1.83(2) . ?
Ru1 O1 2.072(9) . ?
Ru1 O3 2.121(11) . ?
Ru1 N1 2.137(17) . ?
Ru1 Ru3 2.766(2) . ?
Ru1 Ru2 2.998(2) . ?
Ru2 C29 1.75(3) . ?
Ru2 C30 1.77(2) . ?
Ru2 O3 2.075(11) . ?
Ru2 O1 2.111(12) . ?
Ru2 N2 2.133(15) . ?
Ru2 Ru3 2.764(2) . ?
Ru3 C33 1.88(2) . ?
Ru3 C32 1.93(2) . ?
Ru3 C34 1.93(3) . ?
Ru3 C31 1.94(2) . ?
Ru4 C49 1.68(4) . ?
Ru4 C48 1.72(3) . ?
Ru4 O13 2.018(18) . ?
Ru4 O13 2.068(17) 2_656 ?
Ru4 N3 2.08(3) . ?
Ru4 Ru5 2.717(3) . ?
Ru4 Ru4 2.942(4) 2_656 ?
Ru5 C51 1.70(4) . ?
Ru5 C51 1.70(4) 2_656 ?
Ru5 C50 1.70(3) 2_656 ?
Ru5 C50 1.70(3) . ?
Ru5 Ru4 2.717(3) 2_656 ?
N1 C5 1.34(2) . ?
N1 C1 1.37(2) . ?
N2 C18 1.29(2) . ?
N2 C14 1.38(2) . ?
N3 C35 1.38(4) . ?
N3 C39 1.40(5) . ?
O1 C6 1.37(2) . ?
O2 C10 1.37(2) . ?
O2 C13 1.43(2) . ?
O3 C19 1.415(18) . ?
O4 C23 1.37(3) . ?
O4 C26 1.51(3) . ?
O5 C27 1.147(19) . ?
O6 C28 1.188(19) . ?
O7 C29 1.18(2) . ?
O8 C30 1.173(19) . ?
O9 C31 1.187(19) . ?
O10 C32 1.18(2) . ?
O11 C33 1.16(2) . ?
O12 C34 1.10(2) . ?
O13 C40 1.55(4) . ?
O13 Ru4 2.068(17) 2_656 ?
O14 C44 1.38(3) . ?
O14 C47 1.57(3) . ?
O15 C48 1.27(3) . ?
O16 C49 1.26(3) . ?
O17 C50 1.26(3) . ?
O18 C51 1.28(4) . ?
C1 C2 1.28(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.31(3) . ?
C3 C4 1.45(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.46(3) . ?
C6 C7 1.59(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.39(3) . ?
C7 C12 1.41(2) . ?
C8 C9 1.41(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.37(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.50(3) . ?
C11 C12 1.35(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.27(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.43(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.35(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.52(2) . ?
C19 C20 1.52(2) . ?
C19 H19 0.9800 . ?
C20 C21 1.38(2) . ?
C20 C25 1.38(3) . ?
C21 C22 1.38(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.39(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.40(3) . ?
C24 C25 1.38(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C35 C36 1.39(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.39(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.41(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.40(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.25(5) . ?
C40 C41 1.55(4) . ?
C40 H40 0.9800 . ?
C41 C46 1.38(3) . ?
C41 C42 1.38(3) . ?
C42 C43 1.38(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.37(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.38(3) . ?
C45 C46 1.38(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
C28 Ru1 C27 86.2(9) . . ?
C28 Ru1 O1 99.8(7) . . ?
C27 Ru1 O1 172.8(8) . . ?
C28 Ru1 O3 172.3(8) . . ?
C27 Ru1 O3 95.9(7) . . ?
O1 Ru1 O3 77.6(4) . . ?
C28 Ru1 N1 96.0(8) . . ?
C27 Ru1 N1 105.5(9) . . ?
O1 Ru1 N1 78.0(7) . . ?
O3 Ru1 N1 90.5(5) . . ?
C28 Ru1 Ru3 90.0(7) . . ?
C27 Ru1 Ru3 93.6(7) . . ?
O1 Ru1 Ru3 82.5(4) . . ?
O3 Ru1 Ru3 82.5(3) . . ?
N1 Ru1 Ru3 160.3(6) . . ?
C28 Ru1 Ru2 129.8(7) . . ?
C27 Ru1 Ru2 128.1(7) . . ?
O1 Ru1 Ru2 44.7(3) . . ?
O3 Ru1 Ru2 43.8(3) . . ?
N1 Ru1 Ru2 105.6(5) . . ?
Ru3 Ru1 Ru2 57.15(5) . . ?
C29 Ru2 C30 87.6(9) . . ?
C29 Ru2 O3 99.4(7) . . ?
C30 Ru2 O3 171.2(7) . . ?
C29 Ru2 O1 173.2(7) . . ?
C30 Ru2 O1 94.7(7) . . ?
O3 Ru2 O1 77.7(4) . . ?
C29 Ru2 N2 95.7(8) . . ?
C30 Ru2 N2 106.7(9) . . ?
O3 Ru2 N2 78.1(6) . . ?
O1 Ru2 N2 89.8(5) . . ?
C29 Ru2 Ru3 91.6(7) . . ?
C30 Ru2 Ru3 91.2(6) . . ?
O3 Ru2 Ru3 83.3(3) . . ?
O1 Ru2 Ru3 81.9(3) . . ?
N2 Ru2 Ru3 160.9(5) . . ?
C29 Ru2 Ru1 130.3(6) . . ?
C30 Ru2 Ru1 126.2(6) . . ?
O3 Ru2 Ru1 45.0(3) . . ?
O1 Ru2 Ru1 43.7(3) . . ?
N2 Ru2 Ru1 105.4(5) . . ?
Ru3 Ru2 Ru1 57.19(5) . . ?
C33 Ru3 C32 92.5(8) . . ?
C33 Ru3 C34 103.4(10) . . ?
C32 Ru3 C34 92.5(10) . . ?
C33 Ru3 C31 96.6(9) . . ?
C32 Ru3 C31 165.1(9) . . ?
C34 Ru3 C31 96.8(10) . . ?
C33 Ru3 Ru2 164.0(8) . . ?
C32 Ru3 Ru2 84.5(6) . . ?
C34 Ru3 Ru2 92.4(7) . . ?
C31 Ru3 Ru2 83.6(6) . . ?
C33 Ru3 Ru1 98.5(8) . . ?
C32 Ru3 Ru1 83.8(7) . . ?
C34 Ru3 Ru1 158.0(7) . . ?
C31 Ru3 Ru1 83.3(7) . . ?
Ru2 Ru3 Ru1 65.66(5) . . ?
C49 Ru4 C48 80.7(15) . . ?
C49 Ru4 O13 178.0(12) . . ?
C48 Ru4 O13 101.3(12) . . ?
C49 Ru4 O13 100.9(12) . 2_656 ?
C48 Ru4 O13 176.2(12) . 2_656 ?
O13 Ru4 O13 77.2(7) . 2_656 ?
C49 Ru4 N3 105.6(19) . . ?
C48 Ru4 N3 96.6(13) . . ?
O13 Ru4 N3 74.6(17) . . ?
O13 Ru4 N3 86.4(10) 2_656 . ?
C49 Ru4 Ru5 96.8(11) . . ?
C48 Ru4 Ru5 94.5(10) . . ?
O13 Ru4 Ru5 82.8(6) . . ?
O13 Ru4 Ru5 81.9(6) 2_656 . ?
N3 Ru4 Ru5 156.4(15) . . ?
C49 Ru4 Ru4 133.6(11) . 2_656 ?
C48 Ru4 Ru4 133.4(11) . 2_656 ?
O13 Ru4 Ru4 44.6(5) . 2_656 ?
O13 Ru4 Ru4 43.3(5) 2_656 2_656 ?
N3 Ru4 Ru4 100.6(13) . 2_656 ?
Ru5 Ru4 Ru4 57.22(6) . 2_656 ?
C51 Ru5 C51 111(3) . 2_656 ?
C51 Ru5 C50 106.0(17) . 2_656 ?
C51 Ru5 C50 80.8(17) 2_656 2_656 ?
C51 Ru5 C50 80.8(17) . . ?
C51 Ru5 C50 106.0(17) 2_656 . ?
C50 Ru5 C50 168(2) 2_656 . ?
C51 Ru5 Ru4 92.9(13) . 2_656 ?
C51 Ru5 Ru4 155.2(13) 2_656 2_656 ?
C50 Ru5 Ru4 85.1(11) 2_656 2_656 ?
C50 Ru5 Ru4 85.1(11) . 2_656 ?
C51 Ru5 Ru4 155.2(13) . . ?
C51 Ru5 Ru4 92.9(13) 2_656 . ?
C50 Ru5 Ru4 85.1(11) 2_656 . ?
C50 Ru5 Ru4 85.1(11) . . ?
Ru4 Ru5 Ru4 65.55(11) 2_656 . ?
C5 N1 C1 120.3(19) . . ?
C5 N1 Ru1 115.1(15) . . ?
C1 N1 Ru1 124.4(18) . . ?
C18 N2 C14 119.5(17) . . ?
C18 N2 Ru2 117.0(15) . . ?
C14 N2 Ru2 123.5(16) . . ?
C35 N3 C39 123(4) . . ?
C35 N3 Ru4 129(4) . . ?
C39 N3 Ru4 108(4) . . ?
C6 O1 Ru1 114.4(11) . . ?
C6 O1 Ru2 126.2(10) . . ?
Ru1 O1 Ru2 91.6(4) . . ?
C10 O2 C13 111(2) . . ?
C19 O3 Ru2 115.4(9) . . ?
C19 O3 Ru1 126.3(11) . . ?
Ru2 O3 Ru1 91.2(4) . . ?
C23 O4 C26 111(2) . . ?
C40 O13 Ru4 125(2) . . ?
C40 O13 Ru4 120.9(18) . 2_656 ?
Ru4 O13 Ru4 92.1(8) . 2_656 ?
C44 O14 C47 117(3) . . ?
C2 C1 N1 122(2) . . ?
C2 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
C1 C2 C3 120(3) . . ?
C2 C3 C4 122(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 115(2) . . ?
C5 C4 H4 122.5 . . ?
C3 C4 H4 122.5 . . ?
N1 C5 C4 120(2) . . ?
N1 C5 C6 115(2) . . ?
C4 C5 C6 125(2) . . ?
O1 C6 C5 117.1(17) . . ?
O1 C6 C7 107.1(15) . . ?
C5 C6 C7 105.6(17) . . ?
O1 C6 H6 108.9 . . ?
C5 C6 H6 108.9 . . ?
C7 C6 H6 108.9 . . ?
C8 C7 C12 116(2) . . ?
C8 C7 C6 123(2) . . ?
C12 C7 C6 120(2) . . ?
C7 C8 C9 123(2) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 118(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 O2 112(3) . . ?
C9 C10 C11 123(2) . . ?
O2 C10 C11 125(3) . . ?
C12 C11 C10 113(2) . . ?
C12 C11 H11 123.6 . . ?
C10 C11 H11 123.6 . . ?
C11 C12 C7 127(2) . . ?
C11 C12 H12 116.3 . . ?
C7 C12 H12 116.3 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 119.7(19) . . ?
N2 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 121(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N2 C18 C17 122(2) . . ?
N2 C18 C19 116(2) . . ?
C17 C18 C19 123(2) . . ?
O3 C19 C20 109.8(16) . . ?
O3 C19 C18 113.2(16) . . ?
C20 C19 C18 114.6(15) . . ?
O3 C19 H19 106.2 . . ?
C20 C19 H19 106.2 . . ?
C18 C19 H19 106.2 . . ?
C21 C20 C25 119(2) . . ?
C21 C20 C19 122(2) . . ?
C25 C20 C19 119(2) . . ?
C22 C21 C20 120(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
O4 C23 C22 126(3) . . ?
O4 C23 C24 113(3) . . ?
C22 C23 C24 118(2) . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C20 122(2) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 Ru1 167(2) . . ?
O6 C28 Ru1 174(2) . . ?
O7 C29 Ru2 175.4(19) . . ?
O8 C30 Ru2 176(2) . . ?
O9 C31 Ru3 177(2) . . ?
O10 C32 Ru3 175(2) . . ?
O11 C33 Ru3 178(2) . . ?
O12 C34 Ru3 170(3) . . ?
N3 C35 C36 119(4) . . ?
N3 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C37 118(5) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C36 C37 C38 124(5) . . ?
C36 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
C39 C38 C37 117(5) . . ?
C39 C38 H38 121.5 . . ?
C37 C38 H38 121.5 . . ?
C40 C39 C38 104(7) . . ?
C40 C39 N3 137(6) . . ?
C38 C39 N3 119(5) . . ?
C39 C40 C41 115(4) . . ?
C39 C40 O13 95(4) . . ?
C41 C40 O13 107(3) . . ?
C39 C40 H40 112.8 . . ?
C41 C40 H40 112.8 . . ?
O13 C40 H40 112.8 . . ?
C46 C41 C42 119(3) . . ?
C46 C41 C40 114(4) . . ?
C42 C41 C40 127(4) . . ?
C41 C42 C43 121(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119(3) . . ?
C43 C44 O14 115(4) . . ?
C45 C44 O14 126(4) . . ?
C44 C45 C46 121(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
O14 C47 H47A 109.5 . . ?
O14 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O14 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O15 C48 Ru4 160(3) . . ?
O16 C49 Ru4 164(3) . . ?
O17 C50 Ru5 175(3) . . ?
O18 C51 Ru5 162(4) . . ?

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
C28 Ru1 Ru2 C29 117.2(12) . . . . ?
C27 Ru1 Ru2 C29 -5.9(12) . . . . ?
O1 Ru1 Ru2 C29 175.3(10) . . . . ?
O3 Ru1 Ru2 C29 -56.9(10) . . . . ?
N1 Ru1 Ru2 C29 -130.8(10) . . . . ?
Ru3 Ru1 Ru2 C29 59.8(9) . . . . ?
C28 Ru1 Ru2 C30 -6.4(12) . . . . ?
C27 Ru1 Ru2 C30 -129.5(11) . . . . ?
O1 Ru1 Ru2 C30 51.8(9) . . . . ?
O3 Ru1 Ru2 C30 179.5(10) . . . . ?
N1 Ru1 Ru2 C30 105.6(10) . . . . ?
Ru3 Ru1 Ru2 C30 -63.8(8) . . . . ?
C28 Ru1 Ru2 O3 174.1(10) . . . . ?
C27 Ru1 Ru2 O3 51.0(9) . . . . ?
O1 Ru1 Ru2 O3 -127.7(6) . . . . ?
N1 Ru1 Ru2 O3 -73.9(7) . . . . ?
Ru3 Ru1 Ru2 O3 116.7(5) . . . . ?
C28 Ru1 Ru2 O1 -58.2(10) . . . . ?
C27 Ru1 Ru2 O1 178.8(9) . . . . ?
O3 Ru1 Ru2 O1 127.7(6) . . . . ?
N1 Ru1 Ru2 O1 53.8(6) . . . . ?
Ru3 Ru1 Ru2 O1 -115.6(4) . . . . ?
C28 Ru1 Ru2 N2 -131.2(10) . . . . ?
C27 Ru1 Ru2 N2 105.8(9) . . . . ?
O1 Ru1 Ru2 N2 -73.0(6) . . . . ?
O3 Ru1 Ru2 N2 54.7(6) . . . . ?
N1 Ru1 Ru2 N2 -19.1(7) . . . . ?
Ru3 Ru1 Ru2 N2 171.5(5) . . . . ?
C28 Ru1 Ru2 Ru3 57.4(9) . . . . ?
C27 Ru1 Ru2 Ru3 -65.7(8) . . . . ?
O1 Ru1 Ru2 Ru3 115.6(4) . . . . ?
O3 Ru1 Ru2 Ru3 -116.7(5) . . . . ?
N1 Ru1 Ru2 Ru3 169.4(5) . . . . ?
C29 Ru2 Ru3 C33 -145(2) . . . . ?
C30 Ru2 Ru3 C33 127(2) . . . . ?
O3 Ru2 Ru3 C33 -46(2) . . . . ?
O1 Ru2 Ru3 C33 33(2) . . . . ?
N2 Ru2 Ru3 C33 -32(3) . . . . ?
Ru1 Ru2 Ru3 C33 -6(2) . . . . ?
C29 Ru2 Ru3 C32 135.5(9) . . . . ?
C30 Ru2 Ru3 C32 47.9(9) . . . . ?
O3 Ru2 Ru3 C32 -125.2(8) . . . . ?
O1 Ru2 Ru3 C32 -46.6(8) . . . . ?
N2 Ru2 Ru3 C32 -111.7(14) . . . . ?
Ru1 Ru2 Ru3 C32 -85.7(7) . . . . ?
C29 Ru2 Ru3 C34 43.3(10) . . . . ?
C30 Ru2 Ru3 C34 -44.3(10) . . . . ?
O3 Ru2 Ru3 C34 142.6(8) . . . . ?
O1 Ru2 Ru3 C34 -138.9(8) . . . . ?
N2 Ru2 Ru3 C34 156.1(14) . . . . ?
Ru1 Ru2 Ru3 C34 -177.9(7) . . . . ?
C29 Ru2 Ru3 C31 -53.3(9) . . . . ?
C30 Ru2 Ru3 C31 -140.9(9) . . . . ?
O3 Ru2 Ru3 C31 46.0(8) . . . . ?
O1 Ru2 Ru3 C31 124.5(7) . . . . ?
N2 Ru2 Ru3 C31 59.5(14) . . . . ?
Ru1 Ru2 Ru3 C31 85.5(7) . . . . ?
C29 Ru2 Ru3 Ru1 -138.8(6) . . . . ?
C30 Ru2 Ru3 Ru1 133.6(7) . . . . ?
O3 Ru2 Ru3 Ru1 -39.5(3) . . . . ?
O1 Ru2 Ru3 Ru1 39.0(3) . . . . ?
N2 Ru2 Ru3 Ru1 -26.0(12) . . . . ?
C28 Ru1 Ru3 C33 38.6(9) . . . . ?
C27 Ru1 Ru3 C33 -47.7(9) . . . . ?
O1 Ru1 Ru3 C33 138.5(7) . . . . ?
O3 Ru1 Ru3 C33 -143.2(7) . . . . ?
N1 Ru1 Ru3 C33 146.6(13) . . . . ?
Ru2 Ru1 Ru3 C33 178.3(6) . . . . ?
C28 Ru1 Ru3 C32 -53.0(8) . . . . ?
C27 Ru1 Ru3 C32 -139.2(8) . . . . ?
O1 Ru1 Ru3 C32 46.9(6) . . . . ?
O3 Ru1 Ru3 C32 125.3(6) . . . . ?
N1 Ru1 Ru3 C32 55.0(13) . . . . ?
Ru2 Ru1 Ru3 C32 86.7(6) . . . . ?
C28 Ru1 Ru3 C34 -134(2) . . . . ?
C27 Ru1 Ru3 C34 140(2) . . . . ?
O1 Ru1 Ru3 C34 -34(2) . . . . ?
O3 Ru1 Ru3 C34 44(2) . . . . ?
N1 Ru1 Ru3 C34 -26(2) . . . . ?
Ru2 Ru1 Ru3 C34 6(2) . . . . ?
C28 Ru1 Ru3 C31 134.3(9) . . . . ?
C27 Ru1 Ru3 C31 48.1(9) . . . . ?
O1 Ru1 Ru3 C31 -125.8(7) . . . . ?
O3 Ru1 Ru3 C31 -47.4(7) . . . . ?
N1 Ru1 Ru3 C31 -117.6(13) . . . . ?
Ru2 Ru1 Ru3 C31 -86.0(6) . . . . ?
C28 Ru1 Ru3 Ru2 -139.7(6) . . . . ?
C27 Ru1 Ru3 Ru2 134.1(6) . . . . ?
O1 Ru1 Ru3 Ru2 -39.8(3) . . . . ?
O3 Ru1 Ru3 Ru2 38.6(3) . . . . ?
N1 Ru1 Ru3 Ru2 -31.7(12) . . . . ?
C49 Ru4 Ru5 C51 -170(3) . . . . ?
C48 Ru4 Ru5 C51 109(3) . . . . ?
O13 Ru4 Ru5 C51 8(3) . . . . ?
O13 Ru4 Ru5 C51 -70(3) 2_656 . . . ?
N3 Ru4 Ru5 C51 -9(4) . . . . ?
Ru4 Ru4 Ru5 C51 -31(3) 2_656 . . . ?
C49 Ru4 Ru5 C51 28.8(17) . . . 2_656 ?
C48 Ru4 Ru5 C51 -52.3(17) . . . 2_656 ?
O13 Ru4 Ru5 C51 -153.1(14) . . . 2_656 ?
O13 Ru4 Ru5 C51 128.9(14) 2_656 . . 2_656 ?
N3 Ru4 Ru5 C51 -170(3) . . . 2_656 ?
Ru4 Ru4 Ru5 C51 167.3(13) 2_656 . . 2_656 ?
C49 Ru4 Ru5 C50 -51.7(16) . . . 2_656 ?
C48 Ru4 Ru5 C50 -132.8(15) . . . 2_656 ?
O13 Ru4 Ru5 C50 126.4(12) . . . 2_656 ?
O13 Ru4 Ru5 C50 48.4(12) 2_656 . . 2_656 ?
N3 Ru4 Ru5 C50 109(3) . . . 2_656 ?
Ru4 Ru4 Ru5 C50 86.8(11) 2_656 . . 2_656 ?
C49 Ru4 Ru5 C50 134.6(15) . . . . ?
C48 Ru4 Ru5 C50 53.5(15) . . . . ?
O13 Ru4 Ru5 C50 -47.4(12) . . . . ?
O13 Ru4 Ru5 C50 -125.3(12) 2_656 . . . ?
N3 Ru4 Ru5 C50 -64(3) . . . . ?
Ru4 Ru4 Ru5 C50 -86.9(11) 2_656 . . . ?
C49 Ru4 Ru5 Ru4 -138.6(11) . . . 2_656 ?
C48 Ru4 Ru5 Ru4 140.3(11) . . . 2_656 ?
O13 Ru4 Ru5 Ru4 39.5(4) . . . 2_656 ?
O13 Ru4 Ru5 Ru4 -38.5(5) 2_656 . . 2_656 ?
N3 Ru4 Ru5 Ru4 23(2) . . . 2_656 ?
C28 Ru1 N1 C5 99.7(14) . . . . ?
C27 Ru1 N1 C5 -172.6(13) . . . . ?
O1 Ru1 N1 C5 0.9(12) . . . . ?
O3 Ru1 N1 C5 -76.3(13) . . . . ?
Ru3 Ru1 N1 C5 -7(2) . . . . ?
Ru2 Ru1 N1 C5 -34.6(13) . . . . ?
C28 Ru1 N1 C1 -86.1(16) . . . . ?
C27 Ru1 N1 C1 1.6(17) . . . . ?
O1 Ru1 N1 C1 175.1(15) . . . . ?
O3 Ru1 N1 C1 98.0(15) . . . . ?
Ru3 Ru1 N1 C1 166.9(11) . . . . ?
Ru2 Ru1 N1 C1 139.6(14) . . . . ?
C29 Ru2 N2 C18 94.8(15) . . . . ?
C30 Ru2 N2 C18 -176.0(15) . . . . ?
O3 Ru2 N2 C18 -3.6(13) . . . . ?
O1 Ru2 N2 C18 -81.1(14) . . . . ?
Ru3 Ru2 N2 C18 -17(2) . . . . ?
Ru1 Ru2 N2 C18 -39.8(14) . . . . ?
C29 Ru2 N2 C14 -84.0(14) . . . . ?
C30 Ru2 N2 C14 5.2(15) . . . . ?
O3 Ru2 N2 C14 177.5(13) . . . . ?
O1 Ru2 N2 C14 100.0(13) . . . . ?
Ru3 Ru2 N2 C14 163.8(10) . . . . ?
Ru1 Ru2 N2 C14 141.4(12) . . . . ?
C49 Ru4 N3 C35 2(3) . . . . ?
C48 Ru4 N3 C35 84(3) . . . . ?
O13 Ru4 N3 C35 -176(3) . . . . ?
O13 Ru4 N3 C35 -99(3) 2_656 . . . ?
Ru5 Ru4 N3 C35 -159(2) . . . . ?
Ru4 Ru4 N3 C35 -140(3) 2_656 . . . ?
C49 Ru4 N3 C39 -178(2) . . . . ?
C48 Ru4 N3 C39 -96(2) . . . . ?
O13 Ru4 N3 C39 4(2) . . . . ?
O13 Ru4 N3 C39 82(2) 2_656 . . . ?
Ru5 Ru4 N3 C39 21(4) . . . . ?
Ru4 Ru4 N3 C39 40(2) 2_656 . . . ?
C28 Ru1 O1 C6 -90.1(13) . . . . ?
C27 Ru1 O1 C6 124(6) . . . . ?
O3 Ru1 O1 C6 97.3(11) . . . . ?
N1 Ru1 O1 C6 4.1(11) . . . . ?
Ru3 Ru1 O1 C6 -178.8(11) . . . . ?
Ru2 Ru1 O1 C6 131.4(12) . . . . ?
C28 Ru1 O1 Ru2 138.5(8) . . . . ?
C27 Ru1 O1 Ru2 -8(6) . . . . ?
O3 Ru1 O1 Ru2 -34.1(4) . . . . ?
N1 Ru1 O1 Ru2 -127.3(5) . . . . ?
Ru3 Ru1 O1 Ru2 49.8(3) . . . . ?
C29 Ru2 O1 C6 -153(6) . . . . ?
C30 Ru2 O1 C6 97.3(15) . . . . ?
O3 Ru2 O1 C6 -87.3(14) . . . . ?
N2 Ru2 O1 C6 -9.4(14) . . . . ?
Ru3 Ru2 O1 C6 -172.2(13) . . . . ?
Ru1 Ru2 O1 C6 -122.2(15) . . . . ?
C29 Ru2 O1 Ru1 -31(6) . . . . ?
C30 Ru2 O1 Ru1 -140.5(7) . . . . ?
O3 Ru2 O1 Ru1 34.9(4) . . . . ?
N2 Ru2 O1 Ru1 112.8(6) . . . . ?
Ru3 Ru2 O1 Ru1 -50.0(3) . . . . ?
C29 Ru2 O3 C19 -88.6(13) . . . . ?
C30 Ru2 O3 C19 129(5) . . . . ?
O1 Ru2 O3 C19 97.7(12) . . . . ?
N2 Ru2 O3 C19 5.3(11) . . . . ?
Ru3 Ru2 O3 C19 -179.1(11) . . . . ?
Ru1 Ru2 O3 C19 131.8(13) . . . . ?
C29 Ru2 O3 Ru1 139.6(7) . . . . ?
C30 Ru2 O3 Ru1 -3(5) . . . . ?
O1 Ru2 O3 Ru1 -34.0(4) . . . . ?
N2 Ru2 O3 Ru1 -126.4(5) . . . . ?
Ru3 Ru2 O3 Ru1 49.1(3) . . . . ?
C28 Ru1 O3 C19 -159(5) . . . . ?
C27 Ru1 O3 C19 94.7(13) . . . . ?
O1 Ru1 O3 C19 -88.5(12) . . . . ?
N1 Ru1 O3 C19 -11.0(13) . . . . ?
Ru3 Ru1 O3 C19 -172.5(12) . . . . ?
Ru2 Ru1 O3 C19 -123.3(13) . . . . ?
C28 Ru1 O3 Ru2 -36(5) . . . . ?
C27 Ru1 O3 Ru2 -142.0(8) . . . . ?
O1 Ru1 O3 Ru2 34.8(5) . . . . ?
N1 Ru1 O3 Ru2 112.3(7) . . . . ?
Ru3 Ru1 O3 Ru2 -49.2(3) . . . . ?
C49 Ru4 O13 C40 -102(37) . . . . ?
C48 Ru4 O13 C40 87(2) . . . . ?
O13 Ru4 O13 C40 -97.0(19) 2_656 . . . ?
N3 Ru4 O13 C40 -7(2) . . . . ?
Ru5 Ru4 O13 C40 180(2) . . . . ?
Ru4 Ru4 O13 C40 -131(2) 2_656 . . . ?
C49 Ru4 O13 Ru4 29(37) . . . 2_656 ?
C48 Ru4 O13 Ru4 -142.7(12) . . . 2_656 ?
O13 Ru4 O13 Ru4 33.7(10) 2_656 . . 2_656 ?
N3 Ru4 O13 Ru4 123.5(10) . . . 2_656 ?
Ru5 Ru4 O13 Ru4 -49.6(5) . . . 2_656 ?
C5 N1 C1 C2 4(3) . . . . ?
Ru1 N1 C1 C2 -169.9(16) . . . . ?
N1 C1 C2 C3 0(3) . . . . ?
C1 C2 C3 C4 0(4) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C1 N1 C5 C4 -7(3) . . . . ?
Ru1 N1 C5 C4 167.5(14) . . . . ?
C1 N1 C5 C6 -179.9(16) . . . . ?
Ru1 N1 C5 C6 -5(2) . . . . ?
C3 C4 C5 N1 6(3) . . . . ?
C3 C4 C5 C6 178.3(18) . . . . ?
Ru1 O1 C6 C5 -8(2) . . . . ?
Ru2 O1 C6 C5 103.3(17) . . . . ?
Ru1 O1 C6 C7 109.9(14) . . . . ?
Ru2 O1 C6 C7 -138.4(13) . . . . ?
N1 C5 C6 O1 9(3) . . . . ?
C4 C5 C6 O1 -163.3(18) . . . . ?
N1 C5 C6 C7 -109.9(18) . . . . ?
C4 C5 C6 C7 78(2) . . . . ?
O1 C6 C7 C8 -94(2) . . . . ?
C5 C6 C7 C8 32(3) . . . . ?
O1 C6 C7 C12 83(2) . . . . ?
C5 C6 C7 C12 -151.2(19) . . . . ?
C12 C7 C8 C9 -6(3) . . . . ?
C6 C7 C8 C9 171.1(18) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C8 C9 C10 O2 175.8(18) . . . . ?
C8 C9 C10 C11 -3(3) . . . . ?
C13 O2 C10 C9 -179(2) . . . . ?
C13 O2 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 4(3) . . . . ?
O2 C10 C11 C12 -175.3(19) . . . . ?
C10 C11 C12 C7 -5(3) . . . . ?
C8 C7 C12 C11 7(3) . . . . ?
C6 C7 C12 C11 -170(2) . . . . ?
C18 N2 C14 C15 1(3) . . . . ?
Ru2 N2 C14 C15 179.6(13) . . . . ?
N2 C14 C15 C16 -4(3) . . . . ?
C14 C15 C16 C17 6(3) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C14 N2 C18 C17 1(3) . . . . ?
Ru2 N2 C18 C17 -178.4(15) . . . . ?
C14 N2 C18 C19 -179.8(15) . . . . ?
Ru2 N2 C18 C19 1(2) . . . . ?
C16 C17 C18 N2 1(3) . . . . ?
C16 C17 C18 C19 -178.5(18) . . . . ?
Ru2 O3 C19 C20 123.3(14) . . . . ?
Ru1 O3 C19 C20 -124.5(14) . . . . ?
Ru2 O3 C19 C18 -6.3(18) . . . . ?
Ru1 O3 C19 C18 106.0(15) . . . . ?
N2 C18 C19 O3 3(2) . . . . ?
C17 C18 C19 O3 -177.1(18) . . . . ?
N2 C18 C19 C20 -124(2) . . . . ?
C17 C18 C19 C20 56(3) . . . . ?
O3 C19 C20 C21 116(2) . . . . ?
C18 C19 C20 C21 -115(2) . . . . ?
O3 C19 C20 C25 -66(2) . . . . ?
C18 C19 C20 C25 62(3) . . . . ?
C25 C20 C21 C22 1(3) . . . . ?
C19 C20 C21 C22 177.9(17) . . . . ?
C20 C21 C22 C23 -6(3) . . . . ?
C26 O4 C23 C22 18(3) . . . . ?
C26 O4 C23 C24 178(2) . . . . ?
C21 C22 C23 O4 172(2) . . . . ?
C21 C22 C23 C24 13(4) . . . . ?
O4 C23 C24 C25 -176.5(19) . . . . ?
C22 C23 C24 C25 -14(3) . . . . ?
C23 C24 C25 C20 10(3) . . . . ?
C21 C20 C25 C24 -3(3) . . . . ?
C19 C20 C25 C24 180.0(18) . . . . ?
C28 Ru1 C27 O5 105(9) . . . . ?
O1 Ru1 C27 O5 -108(10) . . . . ?
O3 Ru1 C27 O5 -83(9) . . . . ?
N1 Ru1 C27 O5 10(9) . . . . ?
Ru3 Ru1 C27 O5 -165(9) . . . . ?
Ru2 Ru1 C27 O5 -115(9) . . . . ?
C27 Ru1 C28 O6 102(19) . . . . ?
O1 Ru1 C28 O6 -74(19) . . . . ?
O3 Ru1 C28 O6 -5(23) . . . . ?
N1 Ru1 C28 O6 -153(18) . . . . ?
Ru3 Ru1 C28 O6 8(19) . . . . ?
Ru2 Ru1 C28 O6 -37(19) . . . . ?
C30 Ru2 C29 O7 79(24) . . . . ?
O3 Ru2 C29 O7 -95(24) . . . . ?
O1 Ru2 C29 O7 -30(29) . . . . ?
N2 Ru2 C29 O7 -174(24) . . . . ?
Ru3 Ru2 C29 O7 -12(24) . . . . ?
Ru1 Ru2 C29 O7 -58(24) . . . . ?
C29 Ru2 C30 O8 135(30) . . . . ?
O3 Ru2 C30 O8 -82(31) . . . . ?
O1 Ru2 C30 O8 -52(30) . . . . ?
N2 Ru2 C30 O8 40(31) . . . . ?
Ru3 Ru2 C30 O8 -134(30) . . . . ?
Ru1 Ru2 C30 O8 -85(30) . . . . ?
C33 Ru3 C31 O9 57(40) . . . . ?
C32 Ru3 C31 O9 -70(41) . . . . ?
C34 Ru3 C31 O9 162(40) . . . . ?
Ru2 Ru3 C31 O9 -107(40) . . . . ?
Ru1 Ru3 C31 O9 -41(40) . . . . ?
C33 Ru3 C32 O10 -88(23) . . . . ?
C34 Ru3 C32 O10 168(23) . . . . ?
C31 Ru3 C32 O10 40(24) . . . . ?
Ru2 Ru3 C32 O10 76(23) . . . . ?
Ru1 Ru3 C32 O10 10(22) . . . . ?
C32 Ru3 C33 O11 178(100) . . . . ?
C34 Ru3 C33 O11 -89(90) . . . . ?
C31 Ru3 C33 O11 10(90) . . . . ?
Ru2 Ru3 C33 O11 100(90) . . . . ?
Ru1 Ru3 C33 O11 94(90) . . . . ?
C33 Ru3 C34 O12 26(15) . . . . ?
C32 Ru3 C34 O12 119(15) . . . . ?
C31 Ru3 C34 O12 -73(15) . . . . ?
Ru2 Ru3 C34 O12 -157(15) . . . . ?
Ru1 Ru3 C34 O12 -162(13) . . . . ?
C39 N3 C35 C36 -1(5) . . . . ?
Ru4 N3 C35 C36 180(2) . . . . ?
N3 C35 C36 C37 0(6) . . . . ?
C35 C36 C37 C38 0(6) . . . . ?
C36 C37 C38 C39 1(6) . . . . ?
C37 C38 C39 C40 180(3) . . . . ?
C37 C38 C39 N3 -1(6) . . . . ?
C35 N3 C39 C40 180(5) . . . . ?
Ru4 N3 C39 C40 -1(6) . . . . ?
C35 N3 C39 C38 1(5) . . . . ?
Ru4 N3 C39 C38 -179(3) . . . . ?
C38 C39 C40 C41 -74(4) . . . . ?
N3 C39 C40 C41 107(6) . . . . ?
C38 C39 C40 O13 174(3) . . . . ?
N3 C39 C40 O13 -4(6) . . . . ?
Ru4 O13 C40 C39 8(4) . . . . ?
Ru4 O13 C40 C39 -110(3) 2_656 . . . ?
Ru4 O13 C40 C41 -110(3) . . . . ?
Ru4 O13 C40 C41 131(2) 2_656 . . . ?
C39 C40 C41 C46 171(5) . . . . ?
O13 C40 C41 C46 -85(4) . . . . ?
C39 C40 C41 C42 -9(6) . . . . ?
O13 C40 C41 C42 95(4) . . . . ?
C46 C41 C42 C43 0(5) . . . . ?
C40 C41 C42 C43 -180(3) . . . . ?
C41 C42 C43 C44 -1(5) . . . . ?
C42 C43 C44 C45 1(5) . . . . ?
C42 C43 C44 O14 180(3) . . . . ?
C47 O14 C44 C43 169(3) . . . . ?
C47 O14 C44 C45 -12(4) . . . . ?
C43 C44 C45 C46 0(5) . . . . ?
O14 C44 C45 C46 -179(3) . . . . ?
C44 C45 C46 C41 -1(5) . . . . ?
C42 C41 C46 C45 1(5) . . . . ?
C40 C41 C46 C45 -179(3) . . . . ?
C49 Ru4 C48 O15 -157(9) . . . . ?
O13 Ru4 C48 O15 23(9) . . . . ?
O13 Ru4 C48 O15 -43(25) 2_656 . . . ?
N3 Ru4 C48 O15 98(9) . . . . ?
Ru5 Ru4 C48 O15 -61(9) . . . . ?
Ru4 Ru4 C48 O15 -13(10) 2_656 . . . ?
C48 Ru4 C49 O16 114(13) . . . . ?
O13 Ru4 C49 O16 -58(45) . . . . ?
O13 Ru4 C49 O16 -63(13) 2_656 . . . ?
N3 Ru4 C49 O16 -152(13) . . . . ?
Ru5 Ru4 C49 O16 20(13) . . . . ?
Ru4 Ru4 C49 O16 -30(14) 2_656 . . . ?
C51 Ru5 C50 O17 46(35) . . . . ?
C51 Ru5 C50 O17 -63(35) 2_656 . . . ?
C50 Ru5 C50 O17 172(35) 2_656 . . . ?
Ru4 Ru5 C50 O17 140(35) 2_656 . . . ?
Ru4 Ru5 C50 O17 -155(35) . . . . ?
C51 Ru5 C51 O18 -93(12) 2_656 . . . ?
C50 Ru5 C51 O18 -7(13) 2_656 . . . ?
C50 Ru5 C51 O18 163(13) . . . . ?
Ru4 Ru5 C51 O18 79(12) 2_656 . . . ?
Ru4 Ru5 C51 O18 107(12) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.067 0.000 693.7 3.5
2 0.500 -0.066 0.000 693.7 3.5
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_160622g
_database_code_depnum_ccdc_archive 'CCDC 1487563'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H20 N2 O10 Ru3'
_chemical_formula_weight         895.71

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   14.677(4)
_cell_length_b                   14.677(4)
_cell_length_c                   29.911(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6443(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5796
_cell_measurement_theta_min      2.388
_cell_measurement_theta_max      24.639

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_T_max  0.5950
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15507
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2846
_reflns_number_gt                2322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0524P)²+52.0299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(11)
_refine_ls_number_reflns         2846
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.30923(5) 0.20814(5) 0.17114(3) 0.0365(2) Uani 1 1 d . . .
Ru2 Ru 0.46708(8) 0.2500 0.1250 0.0441(3) Uani 1 2 d S . .
N1 N 0.1709(6) 0.1700(5) 0.1854(3) 0.039(2) Uani 1 1 d . . .
O1 O 0.2625(4) 0.3341(4) 0.1417(2) 0.0329(14) Uani 1 1 d . . .
O2 O 0.3953(8) 0.0369(6) 0.2029(3) 0.085(3) Uani 1 1 d . . .
O3 O 0.3731(8) 0.2901(6) 0.2566(3) 0.084(3) Uani 1 1 d . . .
O4 O 0.4330(7) 0.4325(7) 0.1708(4) 0.091(3) Uani 1 1 d . . .
O5 O 0.6018(7) 0.1898(9) 0.1967(4) 0.101(4) Uani 1 1 d . . .
C1 C 0.1303(8) 0.1748(7) 0.2245(4) 0.052(3) Uani 1 1 d . . .
H1 H 0.1642 0.1922 0.2493 0.062 Uiso 1 1 calc R . .
C2 C 0.0369(10) 0.1543(10) 0.2301(5) 0.076(4) Uani 1 1 d . . .
H2 H 0.0094 0.1579 0.2581 0.092 Uiso 1 1 calc R . .
C3 C -0.0107(9) 0.1299(11) 0.1940(6) 0.078(4) Uani 1 1 d . . .
H3 H -0.0732 0.1206 0.1964 0.094 Uiso 1 1 calc R . .
C4 C 0.0299(8) 0.1185(9) 0.1545(5) 0.069(4) Uani 1 1 d . . .
H4 H -0.0023 0.0957 0.1302 0.083 Uiso 1 1 calc R . .
C5 C 0.1215(7) 0.1415(7) 0.1504(4) 0.046(3) Uani 1 1 d . . .
C6 C 0.1725(7) 0.3702(7) 0.1441(4) 0.044(3) Uani 1 1 d . . .
H6 H 0.1389 0.3379 0.1676 0.053 Uiso 1 1 calc R . .
C7 C 0.1751(7) 0.4716(7) 0.1557(4) 0.047(3) Uani 1 1 d . . .
C8 C 0.2292(10) 0.5305(8) 0.1327(5) 0.079(4) Uani 1 1 d . . .
H8 H 0.2660 0.5077 0.1100 0.095 Uiso 1 1 calc R . .
C9 C 0.2316(10) 0.6221(8) 0.1415(6) 0.085(5) Uani 1 1 d . . .
H9 H 0.2698 0.6599 0.1250 0.103 Uiso 1 1 calc R . .
C10 C 0.1781(9) 0.6581(8) 0.1745(5) 0.069(4) Uani 1 1 d . . .
H10 H 0.1780 0.7203 0.1805 0.083 Uiso 1 1 calc R . .
C11 C 0.1247(12) 0.5993(10) 0.1983(5) 0.081(5) Uani 1 1 d . . .
H11 H 0.0881 0.6217 0.2212 0.097 Uiso 1 1 calc R . .
C12 C 0.1240(10) 0.5071(9) 0.1890(4) 0.061(3) Uani 1 1 d . . .
H12 H 0.0876 0.4687 0.2061 0.074 Uiso 1 1 calc R . .
C13 C 0.3629(7) 0.1023(7) 0.1905(4) 0.048(3) Uani 1 1 d . . .
C14 C 0.3528(8) 0.2586(8) 0.2238(4) 0.051(3) Uani 1 1 d . . .
C15 C 0.4439(8) 0.3659(9) 0.1532(5) 0.061(3) Uani 1 1 d . . .
C16 C 0.5522(8) 0.2112(9) 0.1703(4) 0.062(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C13 1.835(11) . ?
Ru1 C14 1.855(12) . ?
Ru1 O1 2.095(6) 14_454 ?
Ru1 N1 2.149(8) . ?
Ru1 O1 2.159(6) . ?
Ru1 Ru2 2.7658(14) . ?
Ru1 Ru1 3.021(2) 14_454 ?
Ru2 C15 1.929(14) 14_454 ?
Ru2 C15 1.929(14) . ?
Ru2 C16 1.929(13) . ?
Ru2 C16 1.929(13) 14_454 ?
Ru2 Ru1 2.7658(14) 14_454 ?
N1 C1 1.313(14) . ?
N1 C5 1.340(14) . ?
O1 C6 1.426(12) . ?
O1 Ru1 2.095(6) 14_454 ?
O2 C13 1.134(13) . ?
O3 C14 1.124(13) . ?
O4 C15 1.122(15) . ?
O5 C16 1.119(14) . ?
C1 C2 1.414(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.34(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.332(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.538(15) 14_454 ?
C6 C7 1.528(15) . ?
C6 C5 1.538(15) 14_454 ?
C6 H6 0.9800 . ?
C7 C12 1.352(15) . ?
C7 C8 1.361(16) . ?
C8 C9 1.370(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(19) . ?
C11 H11 0.9300 . ?
C12 H12 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
C13 Ru1 C14 85.6(5) . . ?
C13 Ru1 O1 100.0(4) . 14_454 ?
C14 Ru1 O1 173.4(4) . 14_454 ?
C13 Ru1 N1 97.0(4) . . ?
C14 Ru1 N1 105.1(4) . . ?
O1 Ru1 N1 78.0(3) 14_454 . ?
C13 Ru1 O1 171.7(4) . . ?
C14 Ru1 O1 96.5(4) . . ?
O1 Ru1 O1 77.5(3) 14_454 . ?
N1 Ru1 O1 90.2(3) . . ?
C13 Ru1 Ru2 89.2(4) . . ?
C14 Ru1 Ru2 92.6(4) . . ?
O1 Ru1 Ru2 83.79(16) 14_454 . ?
N1 Ru1 Ru2 161.5(2) . . ?
O1 Ru1 Ru2 82.67(16) . . ?
C13 Ru1 Ru1 129.2(4) . 14_454 ?
C14 Ru1 Ru1 127.8(3) . 14_454 ?
O1 Ru1 Ru1 45.60(17) 14_454 14_454 ?
N1 Ru1 Ru1 106.7(2) . 14_454 ?
O1 Ru1 Ru1 43.90(16) . 14_454 ?
Ru2 Ru1 Ru1 56.89(2) . 14_454 ?
C15 Ru2 C15 159.6(7) 14_454 . ?
C15 Ru2 C16 99.3(5) 14_454 . ?
C15 Ru2 C16 93.9(6) . . ?
C15 Ru2 C16 93.9(6) 14_454 14_454 ?
C15 Ru2 C16 99.3(5) . 14_454 ?
C16 Ru2 C16 99.3(7) . 14_454 ?
C15 Ru2 Ru1 80.2(3) 14_454 14_454 ?
C15 Ru2 Ru1 82.8(4) . 14_454 ?
C16 Ru2 Ru1 163.4(4) . 14_454 ?
C16 Ru2 Ru1 97.3(4) 14_454 14_454 ?
C15 Ru2 Ru1 82.8(4) 14_454 . ?
C15 Ru2 Ru1 80.2(3) . . ?
C16 Ru2 Ru1 97.3(4) . . ?
C16 Ru2 Ru1 163.4(4) 14_454 . ?
Ru1 Ru2 Ru1 66.22(5) 14_454 . ?
C1 N1 C5 117.8(9) . . ?
C1 N1 Ru1 126.3(7) . . ?
C5 N1 Ru1 115.9(6) . . ?
C6 O1 Ru1 117.3(6) . 14_454 ?
C6 O1 Ru1 126.4(6) . . ?
Ru1 O1 Ru1 90.5(2) 14_454 . ?
N1 C1 C2 122.3(12) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 117.9(13) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 121.1(13) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.6(13) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.0(11) . . ?
N1 C5 C6 116.7(9) . 14_454 ?
C4 C5 C6 121.2(11) . 14_454 ?
O1 C6 C7 110.6(9) . . ?
O1 C6 C5 111.5(8) . 14_454 ?
C7 C6 C5 108.5(9) . 14_454 ?
O1 C6 H6 108.7 . . ?
C7 C6 H6 108.7 . . ?
C5 C6 H6 108.7 14_454 . ?
C12 C7 C8 116.9(10) . . ?
C12 C7 C6 121.9(11) . . ?
C8 C7 C6 121.2(10) . . ?
C7 C8 C9 122.7(12) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 120.2(13) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 117.5(11) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
C10 C11 C12 121.2(13) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 121.4(13) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O2 C13 Ru1 179.1(12) . . ?
O3 C14 Ru1 175.2(12) . . ?
O4 C15 Ru2 177.2(13) . . ?
O5 C16 Ru2 179.2(14) . . ?

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
C13 Ru1 Ru2 C15 57.4(5) . . . 14_454 ?
C14 Ru1 Ru2 C15 142.9(5) . . . 14_454 ?
O1 Ru1 Ru2 C15 -42.7(4) 14_454 . . 14_454 ?
N1 Ru1 Ru2 C15 -52.7(7) . . . 14_454 ?
O1 Ru1 Ru2 C15 -120.9(4) . . . 14_454 ?
Ru1 Ru1 Ru2 C15 -82.4(4) 14_454 . . 14_454 ?
C13 Ru1 Ru2 C15 -133.8(6) . . . . ?
C14 Ru1 Ru2 C15 -48.3(5) . . . . ?
O1 Ru1 Ru2 C15 126.1(5) 14_454 . . . ?
N1 Ru1 Ru2 C15 116.1(8) . . . . ?
O1 Ru1 Ru2 C15 47.9(4) . . . . ?
Ru1 Ru1 Ru2 C15 86.4(4) 14_454 . . . ?
C13 Ru1 Ru2 C16 -41.1(5) . . . . ?
C14 Ru1 Ru2 C16 44.4(5) . . . . ?
O1 Ru1 Ru2 C16 -141.2(4) 14_454 . . . ?
N1 Ru1 Ru2 C16 -151.2(8) . . . . ?
O1 Ru1 Ru2 C16 140.6(4) . . . . ?
Ru1 Ru1 Ru2 C16 179.0(4) 14_454 . . . ?
C13 Ru1 Ru2 C16 136.5(14) . . . 14_454 ?
C14 Ru1 Ru2 C16 -138.0(14) . . . 14_454 ?
O1 Ru1 Ru2 C16 36.4(14) 14_454 . . 14_454 ?
N1 Ru1 Ru2 C16 26.4(15) . . . 14_454 ?
O1 Ru1 Ru2 C16 -41.7(14) . . . 14_454 ?
Ru1 Ru1 Ru2 C16 -3.3(14) 14_454 . . 14_454 ?
C13 Ru1 Ru2 Ru1 139.8(3) . . . 14_454 ?
C14 Ru1 Ru2 Ru1 -134.7(4) . . . 14_454 ?
O1 Ru1 Ru2 Ru1 39.70(16) 14_454 . . 14_454 ?
N1 Ru1 Ru2 Ru1 29.8(6) . . . 14_454 ?
O1 Ru1 Ru2 Ru1 -38.42(15) . . . 14_454 ?
C13 Ru1 N1 C1 81.9(9) . . . . ?
C14 Ru1 N1 C1 -5.4(9) . . . . ?
O1 Ru1 N1 C1 -179.3(9) 14_454 . . . ?
O1 Ru1 N1 C1 -102.2(8) . . . . ?
Ru2 Ru1 N1 C1 -169.2(6) . . . . ?
Ru1 Ru1 N1 C1 -143.5(8) 14_454 . . . ?
C13 Ru1 N1 C5 -100.4(7) . . . . ?
C14 Ru1 N1 C5 172.3(7) . . . . ?
O1 Ru1 N1 C5 -1.6(7) 14_454 . . . ?
O1 Ru1 N1 C5 75.5(7) . . . . ?
Ru2 Ru1 N1 C5 8.5(12) . . . . ?
Ru1 Ru1 N1 C5 34.2(7) 14_454 . . . ?
C13 Ru1 O1 C6 162(3) . . . . ?
C14 Ru1 O1 C6 -94.4(8) . . . . ?
O1 Ru1 O1 C6 88.6(7) 14_454 . . . ?
N1 Ru1 O1 C6 10.9(7) . . . . ?
Ru2 Ru1 O1 C6 173.8(7) . . . . ?
Ru1 Ru1 O1 C6 125.1(8) 14_454 . . . ?
C13 Ru1 O1 Ru1 36(3) . . . 14_454 ?
C14 Ru1 O1 Ru1 140.5(4) . . . 14_454 ?
O1 Ru1 O1 Ru1 -36.6(3) 14_454 . . 14_454 ?
N1 Ru1 O1 Ru1 -114.2(3) . . . 14_454 ?
Ru2 Ru1 O1 Ru1 48.66(15) . . . 14_454 ?
C5 N1 C1 C2 -2.4(16) . . . . ?
Ru1 N1 C1 C2 175.3(9) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
C2 C3 C4 C5 -6(2) . . . . ?
C1 N1 C5 C4 0.7(15) . . . . ?
Ru1 N1 C5 C4 -177.2(9) . . . . ?
C1 N1 C5 C6 -175.6(9) . . . 14_454 ?
Ru1 N1 C5 C6 6.5(11) . . . 14_454 ?
C3 C4 C5 N1 4(2) . . . . ?
C3 C4 C5 C6 179.8(12) . . . 14_454 ?
Ru1 O1 C6 C7 -112.8(8) 14_454 . . . ?
Ru1 O1 C6 C7 134.1(7) . . . . ?
Ru1 O1 C6 C5 8.0(10) 14_454 . . 14_454 ?
Ru1 O1 C6 C5 -105.0(8) . . . 14_454 ?
O1 C6 C7 C12 -129.8(11) . . . . ?
C5 C6 C7 C12 107.7(12) 14_454 . . . ?
O1 C6 C7 C8 50.4(15) . . . . ?
C5 C6 C7 C8 -72.2(15) 14_454 . . . ?
C12 C7 C8 C9 -1(2) . . . . ?
C6 C7 C8 C9 178.5(14) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C8 C7 C12 C11 2(2) . . . . ?
C6 C7 C12 C11 -177.9(13) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C14 Ru1 C13 O2 64(85) . . . . ?
O1 Ru1 C13 O2 -120(85) 14_454 . . . ?
N1 Ru1 C13 O2 -41(85) . . . . ?
O1 Ru1 C13 O2 169(100) . . . . ?
Ru2 Ru1 C13 O2 157(100) . . . . ?
Ru1 Ru1 C13 O2 -159(85) 14_454 . . . ?
C13 Ru1 C14 O3 -116(12) . . . . ?
O1 Ru1 C14 O3 98(12) 14_454 . . . ?
N1 Ru1 C14 O3 -20(12) . . . . ?
O1 Ru1 C14 O3 72(12) . . . . ?
Ru2 Ru1 C14 O3 155(12) . . . . ?
Ru1 Ru1 C14 O3 106(12) 14_454 . . . ?
C15 Ru2 C15 O4 136(26) 14_454 . . . ?
C16 Ru2 C15 O4 6(26) . . . . ?
C16 Ru2 C15 O4 -95(26) 14_454 . . . ?
Ru1 Ru2 C15 O4 169(26) 14_454 . . . ?
Ru1 Ru2 C15 O4 102(26) . . . . ?
C15 Ru2 C16 O5 171(100) 14_454 . . . ?
C15 Ru2 C16 O5 -24(90) . . . . ?
C16 Ru2 C16 O5 76(90) 14_454 . . . ?
Ru1 Ru2 C16 O5 -102(90) 14_454 . . . ?
Ru1 Ru2 C16 O5 -105(90) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_160712e
_database_code_depnum_ccdc_archive 'CCDC 1492237'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H18 Br2 N2 O10 Ru3'
_chemical_formula_weight         1053.51

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   16.4503(14)
_cell_length_b                   10.8605(9)
_cell_length_c                   20.7249(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.928(2)
_cell_angle_gamma                90.00
_cell_volume                     3542.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5046
_cell_measurement_theta_min      2.279
_cell_measurement_theta_max      25.76
_exptl_crystal_density_diffrn    1.9
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      none

_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3289
_exptl_absorpt_correction_T_max  0.4685
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17179
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6233
_reflns_number_gt                4310
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0334P)²+6.1396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00194(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6233
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.88466(3) 0.31378(4) 0.20156(2) 0.04042(15) Uani 1 1 d . . .
Ru2 Ru 0.93373(3) 0.19170(4) 0.08685(2) 0.03851(14) Uani 1 1 d . . .
Ru3 Ru 0.83980(3) 0.40858(5) 0.07119(3) 0.05404(18) Uani 1 1 d . . .
Br1 Br 1.24327(6) 0.72228(8) 0.35814(4) 0.0916(3) Uani 1 1 d . . .
Br2 Br 0.52445(6) -0.20830(10) -0.01671(6) 0.1278(5) Uani 1 1 d . . .
N1 N 0.9525(3) 0.1958(4) 0.2857(2) 0.0458(12) Uani 1 1 d . . .
N2 N 0.9842(3) 0.0162(4) 0.1337(2) 0.0443(12) Uani 1 1 d . . .
O1 O 0.9990(2) 0.2791(3) 0.18070(17) 0.0381(9) Uani 1 1 d . . .
O2 O 0.8532(2) 0.1483(3) 0.14459(18) 0.0387(9) Uani 1 1 d . . .
O3 O 0.9298(4) 0.5645(4) 0.2617(3) 0.0862(16) Uani 1 1 d . . .
O4 O 0.7096(3) 0.3412(5) 0.2149(3) 0.0856(16) Uani 1 1 d . . .
O5 O 1.0568(3) 0.2718(5) 0.0130(2) 0.0828(16) Uani 1 1 d . . .
O6 O 0.8197(3) 0.1094(6) -0.0448(3) 0.101(2) Uani 1 1 d . . .
O7 O 0.6835(3) 0.2424(7) 0.0462(3) 0.118(2) Uani 1 1 d . . .
O8 O 1.0164(3) 0.5281(5) 0.1044(3) 0.0835(16) Uani 1 1 d . . .
O9 O 0.8001(4) 0.4657(8) -0.0785(3) 0.131(3) Uani 1 1 d . . .
O10 O 0.7576(5) 0.6191(6) 0.1274(4) 0.141(3) Uani 1 1 d . . .
C1 C 0.9194(5) 0.1402(6) 0.3308(3) 0.0607(18) Uani 1 1 d . . .
H1 H 0.8658 0.1631 0.3329 0.073 Uiso 1 1 calc R . .
C2 C 0.9637(6) 0.0505(7) 0.3736(4) 0.080(2) Uani 1 1 d . . .
H2 H 0.9396 0.0118 0.4036 0.096 Uiso 1 1 calc R . .
C3 C 1.0427(6) 0.0186(7) 0.3716(4) 0.084(2) Uani 1 1 d . . .
H3 H 1.0730 -0.0420 0.4004 0.101 Uiso 1 1 calc R . .
C4 C 1.0777(5) 0.0761(6) 0.3270(3) 0.0657(19) Uani 1 1 d . . .
H4 H 1.1320 0.0555 0.3255 0.079 Uiso 1 1 calc R . .
C5 C 1.0309(4) 0.1653(5) 0.2843(3) 0.0494(15) Uani 1 1 d . . .
C6 C 1.0650(3) 0.2388(5) 0.2366(3) 0.0408(13) Uani 1 1 d . . .
H6 H 1.1037 0.1868 0.2205 0.049 Uiso 1 1 calc R . .
C7 C 1.1133(3) 0.3531(5) 0.2704(3) 0.0434(14) Uani 1 1 d . . .
C8 C 1.1519(4) 0.4273(6) 0.2343(3) 0.0487(15) Uani 1 1 d . . .
H8 H 1.1517 0.4031 0.1912 0.058 Uiso 1 1 calc R . .
C9 C 1.1905(4) 0.5353(6) 0.2596(3) 0.0567(17) Uani 1 1 d . . .
H9 H 1.2163 0.5839 0.2343 0.068 Uiso 1 1 calc R . .
C10 C 1.1905(4) 0.5706(6) 0.3228(3) 0.0520(16) Uani 1 1 d . . .
C11 C 1.1531(4) 0.5013(6) 0.3608(3) 0.0572(17) Uani 1 1 d . . .
H11 H 1.1533 0.5272 0.4036 0.069 Uiso 1 1 calc R . .
C12 C 1.1148(4) 0.3916(6) 0.3347(3) 0.0545(16) Uani 1 1 d . . .
H12 H 1.0897 0.3429 0.3605 0.065 Uiso 1 1 calc R . .
C13 C 1.0585(4) -0.0353(6) 0.1346(3) 0.0563(17) Uani 1 1 d . . .
H13 H 1.0926 0.0034 0.1119 0.068 Uiso 1 1 calc R . .
C14 C 1.0860(4) -0.1443(7) 0.1684(4) 0.070(2) Uani 1 1 d . . .
H14 H 1.1384 -0.1776 0.1692 0.084 Uiso 1 1 calc R . .
C15 C 1.0355(4) -0.2020(6) 0.2003(4) 0.0668(19) Uani 1 1 d . . .
H15 H 1.0521 -0.2769 0.2219 0.080 Uiso 1 1 calc R . .
C16 C 0.9593(4) -0.1490(6) 0.2007(3) 0.0557(17) Uani 1 1 d . . .
H16 H 0.9245 -0.1865 0.2230 0.067 Uiso 1 1 calc R . .
C17 C 0.9363(3) -0.0396(5) 0.1672(3) 0.0431(14) Uani 1 1 d . . .
C18 C 0.8539(3) 0.0246(5) 0.1662(3) 0.0399(13) Uani 1 1 d . . .
H18 H 0.8495 0.0250 0.2123 0.048 Uiso 1 1 calc R . .
C19 C 0.7753(3) -0.0388(5) 0.1213(3) 0.0437(14) Uani 1 1 d . . .
C20 C 0.6980(4) -0.0150(6) 0.1325(3) 0.0573(17) Uani 1 1 d . . .
H20 H 0.6959 0.0359 0.1681 0.069 Uiso 1 1 calc R . .
C21 C 0.6234(4) -0.0657(7) 0.0916(4) 0.069(2) Uani 1 1 d . . .
H21 H 0.5716 -0.0495 0.0995 0.083 Uiso 1 1 calc R . .
C22 C 0.6276(5) -0.1397(7) 0.0397(4) 0.069(2) Uani 1 1 d . . .
C23 C 0.7015(5) -0.1649(6) 0.0268(3) 0.067(2) Uani 1 1 d . . .
H23 H 0.7025 -0.2154 -0.0093 0.081 Uiso 1 1 calc R . .
C24 C 0.7763(4) -0.1146(6) 0.0678(3) 0.0538(16) Uani 1 1 d . . .
H24 H 0.8276 -0.1321 0.0594 0.065 Uiso 1 1 calc R . .
C25 C 0.9138(4) 0.4676(6) 0.2393(4) 0.0587(17) Uani 1 1 d . . .
C26 C 0.7779(4) 0.3314(6) 0.2109(3) 0.0563(17) Uani 1 1 d . . .
C27 C 1.0091(4) 0.2419(6) 0.0414(3) 0.0521(16) Uani 1 1 d . . .
C28 C 0.8643(4) 0.1402(7) 0.0063(4) 0.0613(18) Uani 1 1 d . . .
C29 C 0.7420(4) 0.3018(8) 0.0568(4) 0.072(2) Uani 1 1 d . . .
C30 C 0.9520(4) 0.4813(6) 0.0933(3) 0.0588(18) Uani 1 1 d . . .
C31 C 0.8177(4) 0.4430(8) -0.0224(4) 0.078(2) Uani 1 1 d . . .
C32 C 0.7871(5) 0.5421(8) 0.1030(5) 0.083(2) 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 C26 1.831(7) . ?
Ru1 C25 1.847(7) . ?
Ru1 O1 2.083(3) . ?
Ru1 O2 2.130(4) . ?
Ru1 N1 2.190(5) . ?
Ru1 Ru3 2.7827(7) . ?
Ru1 Ru2 3.0295(7) . ?
Ru2 C28 1.814(7) . ?
Ru2 C27 1.845(6) . ?
Ru2 O2 2.081(3) . ?
Ru2 O1 2.150(3) . ?
Ru2 N2 2.190(5) . ?
Ru2 Ru3 2.7837(7) . ?
Ru3 C32 1.903(9) . ?
Ru3 C31 1.904(8) . ?
Ru3 C29 1.935(8) . ?
Ru3 C30 1.936(7) . ?
Br1 C10 1.906(6) . ?
Br2 C22 1.909(7) . ?
N1 C5 1.339(7) . ?
N1 C1 1.354(7) . ?
N2 C17 1.337(7) . ?
N2 C13 1.340(7) . ?
O1 C6 1.407(6) . ?
O2 C18 1.415(6) . ?
O3 C25 1.150(7) . ?
O4 C26 1.156(7) . ?
O5 C27 1.154(7) . ?
O6 C28 1.150(7) . ?
O7 C29 1.126(8) . ?
O8 C30 1.136(7) . ?
O9 C31 1.141(8) . ?
O10 C32 1.155(9) . ?
C1 C2 1.375(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.502(8) . ?
C6 C7 1.529(8) . ?
C6 H6 0.9800 . ?
C7 C8 1.374(8) . ?
C7 C12 1.389(8) . ?
C8 C9 1.364(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(8) . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.383(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.519(7) . ?
C18 C19 1.520(7) . ?
C18 H18 0.9800 . ?
C19 C20 1.382(8) . ?
C19 C24 1.385(8) . ?
C20 C21 1.385(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.348(10) . ?
C23 C24 1.388(8) . ?
C23 H23 0.9300 . ?
C24 H24 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
C26 Ru1 C25 90.0(3) . . ?
C26 Ru1 O1 172.7(2) . . ?
C25 Ru1 O1 96.5(2) . . ?
C26 Ru1 O2 93.5(2) . . ?
C25 Ru1 O2 171.4(2) . . ?
O1 Ru1 O2 79.66(13) . . ?
C26 Ru1 N1 105.0(2) . . ?
C25 Ru1 N1 100.5(2) . . ?
O1 Ru1 N1 77.15(16) . . ?
O2 Ru1 N1 86.15(15) . . ?
C26 Ru1 Ru3 94.1(2) . . ?
C25 Ru1 Ru3 92.2(2) . . ?
O1 Ru1 Ru3 82.28(9) . . ?
O2 Ru1 Ru3 79.70(10) . . ?
N1 Ru1 Ru3 156.81(13) . . ?
C26 Ru1 Ru2 127.7(2) . . ?
C25 Ru1 Ru2 129.22(19) . . ?
O1 Ru1 Ru2 45.18(9) . . ?
O2 Ru1 Ru2 43.35(9) . . ?
N1 Ru1 Ru2 100.27(12) . . ?
Ru3 Ru1 Ru2 57.042(17) . . ?
C28 Ru2 C27 87.6(3) . . ?
C28 Ru2 O2 97.1(2) . . ?
C27 Ru2 O2 174.6(2) . . ?
C28 Ru2 O1 169.4(2) . . ?
C27 Ru2 O1 95.7(2) . . ?
O2 Ru2 O1 79.26(13) . . ?
C28 Ru2 N2 101.3(3) . . ?
C27 Ru2 N2 105.0(2) . . ?
O2 Ru2 N2 76.72(15) . . ?
O1 Ru2 N2 87.60(15) . . ?
C28 Ru2 Ru3 88.5(2) . . ?
C27 Ru2 Ru3 97.1(2) . . ?
O2 Ru2 Ru3 80.47(10) . . ?
O1 Ru2 Ru3 81.13(9) . . ?
N2 Ru2 Ru3 156.08(12) . . ?
C28 Ru2 Ru1 128.0(2) . . ?
C27 Ru2 Ru1 130.1(2) . . ?
O2 Ru2 Ru1 44.64(10) . . ?
O1 Ru2 Ru1 43.43(9) . . ?
N2 Ru2 Ru1 100.73(12) . . ?
Ru3 Ru2 Ru1 57.010(17) . . ?
C32 Ru3 C31 103.4(4) . . ?
C32 Ru3 C29 93.9(3) . . ?
C31 Ru3 C29 93.3(3) . . ?
C32 Ru3 C30 96.1(3) . . ?
C31 Ru3 C30 92.7(3) . . ?
C29 Ru3 C30 166.8(3) . . ?
C32 Ru3 Ru1 88.0(2) . . ?
C31 Ru3 Ru1 168.5(3) . . ?
C29 Ru3 Ru1 84.3(2) . . ?
C30 Ru3 Ru1 87.48(18) . . ?
C32 Ru3 Ru2 153.9(2) . . ?
C31 Ru3 Ru2 102.7(3) . . ?
C29 Ru3 Ru2 85.4(2) . . ?
C30 Ru3 Ru2 81.89(19) . . ?
Ru1 Ru3 Ru2 65.947(17) . . ?
C5 N1 C1 119.2(5) . . ?
C5 N1 Ru1 113.5(4) . . ?
C1 N1 Ru1 126.6(4) . . ?
C17 N2 C13 118.4(5) . . ?
C17 N2 Ru2 114.8(4) . . ?
C13 N2 Ru2 126.6(4) . . ?
C6 O1 Ru1 114.3(3) . . ?
C6 O1 Ru2 132.1(3) . . ?
Ru1 O1 Ru2 91.39(13) . . ?
C18 O2 Ru2 116.7(3) . . ?
C18 O2 Ru1 130.4(3) . . ?
Ru2 O2 Ru1 92.01(13) . . ?
N1 C1 C2 121.1(7) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.4(6) . . ?
N1 C5 C6 115.4(5) . . ?
C4 C5 C6 123.2(6) . . ?
O1 C6 C5 111.2(5) . . ?
O1 C6 C7 107.4(4) . . ?
C5 C6 C7 112.0(5) . . ?
O1 C6 H6 108.8 . . ?
C5 C6 H6 108.8 . . ?
C7 C6 H6 108.8 . . ?
C8 C7 C12 117.6(5) . . ?
C8 C7 C6 119.2(5) . . ?
C12 C7 C6 123.0(5) . . ?
C9 C8 C7 122.1(6) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 Br1 119.2(5) . . ?
C9 C10 Br1 119.0(5) . . ?
C10 C11 C12 118.8(6) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C7 120.9(6) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
N2 C13 C14 121.9(6) . . ?
N2 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.4(6) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N2 C17 C16 122.5(5) . . ?
N2 C17 C18 116.3(5) . . ?
C16 C17 C18 121.2(5) . . ?
O2 C18 C17 111.4(4) . . ?
O2 C18 C19 108.0(4) . . ?
C17 C18 C19 113.4(5) . . ?
O2 C18 H18 107.9 . . ?
C17 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C20 C19 C24 118.2(6) . . ?
C20 C19 C18 118.2(5) . . ?
C24 C19 C18 123.5(5) . . ?
C19 C20 C21 121.1(7) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 118.6(7) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C21 122.2(7) . . ?
C23 C22 Br2 119.5(6) . . ?
C21 C22 Br2 118.3(6) . . ?
C22 C23 C24 119.2(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 120.6(6) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
O3 C25 Ru1 178.1(7) . . ?
O4 C26 Ru1 178.1(6) . . ?
O5 C27 Ru2 179.1(6) . . ?
O6 C28 Ru2 178.9(7) . . ?
O7 C29 Ru3 177.1(7) . . ?
O8 C30 Ru3 177.0(6) . . ?
O9 C31 Ru3 176.2(7) . . ?
O10 C32 Ru3 174.4(8) . . ?

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
C26 Ru1 Ru2 C28 10.1(4) . . . . ?
C25 Ru1 Ru2 C28 -118.8(4) . . . . ?
O1 Ru1 Ru2 C28 -171.6(3) . . . . ?
O2 Ru1 Ru2 C28 55.3(3) . . . . ?
N1 Ru1 Ru2 C28 128.3(3) . . . . ?
Ru3 Ru1 Ru2 C28 -56.8(3) . . . . ?
C26 Ru1 Ru2 C27 136.2(3) . . . . ?
C25 Ru1 Ru2 C27 7.3(4) . . . . ?
O1 Ru1 Ru2 C27 -45.5(3) . . . . ?
O2 Ru1 Ru2 C27 -178.6(3) . . . . ?
N1 Ru1 Ru2 C27 -105.6(3) . . . . ?
Ru3 Ru1 Ru2 C27 69.3(2) . . . . ?
C26 Ru1 Ru2 O2 -45.2(3) . . . . ?
C25 Ru1 Ru2 O2 -174.1(3) . . . . ?
O1 Ru1 Ru2 O2 133.16(19) . . . . ?
N1 Ru1 Ru2 O2 73.06(19) . . . . ?
Ru3 Ru1 Ru2 O2 -112.10(14) . . . . ?
C26 Ru1 Ru2 O1 -178.3(3) . . . . ?
C25 Ru1 Ru2 O1 52.7(3) . . . . ?
O2 Ru1 Ru2 O1 -133.16(19) . . . . ?
N1 Ru1 Ru2 O1 -60.09(18) . . . . ?
Ru3 Ru1 Ru2 O1 114.74(13) . . . . ?
C26 Ru1 Ru2 N2 -103.5(3) . . . . ?
C25 Ru1 Ru2 N2 127.5(3) . . . . ?
O1 Ru1 Ru2 N2 74.80(18) . . . . ?
O2 Ru1 Ru2 N2 -58.35(18) . . . . ?
N1 Ru1 Ru2 N2 14.71(17) . . . . ?
Ru3 Ru1 Ru2 N2 -170.46(12) . . . . ?
C26 Ru1 Ru2 Ru3 67.0(2) . . . . ?
C25 Ru1 Ru2 Ru3 -62.0(3) . . . . ?
O1 Ru1 Ru2 Ru3 -114.74(13) . . . . ?
O2 Ru1 Ru2 Ru3 112.10(14) . . . . ?
N1 Ru1 Ru2 Ru3 -174.83(13) . . . . ?
C26 Ru1 Ru3 C32 48.5(3) . . . . ?
C25 Ru1 Ru3 C32 -41.7(3) . . . . ?
O1 Ru1 Ru3 C32 -137.9(3) . . . . ?
O2 Ru1 Ru3 C32 141.3(3) . . . . ?
N1 Ru1 Ru3 C32 -165.4(4) . . . . ?
Ru2 Ru1 Ru3 C32 -178.5(2) . . . . ?
C26 Ru1 Ru3 C31 -124.2(11) . . . . ?
C25 Ru1 Ru3 C31 145.7(11) . . . . ?
O1 Ru1 Ru3 C31 49.4(11) . . . . ?
O2 Ru1 Ru3 C31 -31.4(11) . . . . ?
N1 Ru1 Ru3 C31 21.9(11) . . . . ?
Ru2 Ru1 Ru3 C31 8.9(11) . . . . ?
C26 Ru1 Ru3 C29 -45.6(3) . . . . ?
C25 Ru1 Ru3 C29 -135.8(3) . . . . ?
O1 Ru1 Ru3 C29 128.0(3) . . . . ?
O2 Ru1 Ru3 C29 47.2(3) . . . . ?
N1 Ru1 Ru3 C29 100.5(4) . . . . ?
Ru2 Ru1 Ru3 C29 87.4(2) . . . . ?
C26 Ru1 Ru3 C30 144.7(3) . . . . ?
C25 Ru1 Ru3 C30 54.5(3) . . . . ?
O1 Ru1 Ru3 C30 -41.7(2) . . . . ?
O2 Ru1 Ru3 C30 -122.5(2) . . . . ?
N1 Ru1 Ru3 C30 -69.2(4) . . . . ?
Ru2 Ru1 Ru3 C30 -82.2(2) . . . . ?
C26 Ru1 Ru3 Ru2 -133.1(2) . . . . ?
C25 Ru1 Ru3 Ru2 136.8(2) . . . . ?
O1 Ru1 Ru3 Ru2 40.55(10) . . . . ?
O2 Ru1 Ru3 Ru2 -40.27(9) . . . . ?
N1 Ru1 Ru3 Ru2 13.0(3) . . . . ?
C28 Ru2 Ru3 C32 142.3(6) . . . . ?
C27 Ru2 Ru3 C32 -130.3(6) . . . . ?
O2 Ru2 Ru3 C32 44.8(6) . . . . ?
O1 Ru2 Ru3 C32 -35.7(6) . . . . ?
N2 Ru2 Ru3 C32 27.2(6) . . . . ?
Ru1 Ru2 Ru3 C32 3.5(6) . . . . ?
C28 Ru2 Ru3 C31 -39.4(3) . . . . ?
C27 Ru2 Ru3 C31 48.0(3) . . . . ?
O2 Ru2 Ru3 C31 -136.9(2) . . . . ?
O1 Ru2 Ru3 C31 142.6(2) . . . . ?
N2 Ru2 Ru3 C31 -154.5(4) . . . . ?
Ru1 Ru2 Ru3 C31 -178.2(2) . . . . ?
C28 Ru2 Ru3 C29 52.9(3) . . . . ?
C27 Ru2 Ru3 C29 140.3(3) . . . . ?
O2 Ru2 Ru3 C29 -44.5(2) . . . . ?
O1 Ru2 Ru3 C29 -125.0(2) . . . . ?
N2 Ru2 Ru3 C29 -62.2(4) . . . . ?
Ru1 Ru2 Ru3 C29 -85.8(2) . . . . ?
C28 Ru2 Ru3 C30 -130.4(3) . . . . ?
C27 Ru2 Ru3 C30 -43.0(3) . . . . ?
O2 Ru2 Ru3 C30 132.2(2) . . . . ?
O1 Ru2 Ru3 C30 51.7(2) . . . . ?
N2 Ru2 Ru3 C30 114.5(3) . . . . ?
Ru1 Ru2 Ru3 C30 90.9(2) . . . . ?
C28 Ru2 Ru3 Ru1 138.7(2) . . . . ?
C27 Ru2 Ru3 Ru1 -133.9(2) . . . . ?
O2 Ru2 Ru3 Ru1 41.31(10) . . . . ?
O1 Ru2 Ru3 Ru1 -39.19(9) . . . . ?
N2 Ru2 Ru3 Ru1 23.7(3) . . . . ?
C26 Ru1 N1 C5 175.4(4) . . . . ?
C25 Ru1 N1 C5 -91.8(4) . . . . ?
O1 Ru1 N1 C5 2.6(4) . . . . ?
O2 Ru1 N1 C5 82.8(4) . . . . ?
Ru3 Ru1 N1 C5 30.6(6) . . . . ?
Ru2 Ru1 N1 C5 41.7(4) . . . . ?
C26 Ru1 N1 C1 5.1(5) . . . . ?
C25 Ru1 N1 C1 97.9(5) . . . . ?
O1 Ru1 N1 C1 -167.7(5) . . . . ?
O2 Ru1 N1 C1 -87.5(5) . . . . ?
Ru3 Ru1 N1 C1 -139.7(4) . . . . ?
Ru2 Ru1 N1 C1 -128.6(5) . . . . ?
C28 Ru2 N2 C17 -86.6(4) . . . . ?
C27 Ru2 N2 C17 -177.1(4) . . . . ?
O2 Ru2 N2 C17 8.1(4) . . . . ?
O1 Ru2 N2 C17 87.6(4) . . . . ?
Ru3 Ru2 N2 C17 26.0(6) . . . . ?
Ru1 Ru2 N2 C17 46.0(4) . . . . ?
C28 Ru2 N2 C13 97.0(5) . . . . ?
C27 Ru2 N2 C13 6.4(5) . . . . ?
O2 Ru2 N2 C13 -168.3(5) . . . . ?
O1 Ru2 N2 C13 -88.8(5) . . . . ?
Ru3 Ru2 N2 C13 -150.4(4) . . . . ?
Ru1 Ru2 N2 C13 -130.4(5) . . . . ?
C26 Ru1 O1 C6 -127.7(17) . . . . ?
C25 Ru1 O1 C6 80.0(4) . . . . ?
O2 Ru1 O1 C6 -107.7(3) . . . . ?
N1 Ru1 O1 C6 -19.3(3) . . . . ?
Ru3 Ru1 O1 C6 171.4(3) . . . . ?
Ru2 Ru1 O1 C6 -138.3(4) . . . . ?
C26 Ru1 O1 Ru2 10.6(18) . . . . ?
C25 Ru1 O1 Ru2 -141.7(2) . . . . ?
O2 Ru1 O1 Ru2 30.60(13) . . . . ?
N1 Ru1 O1 Ru2 118.97(16) . . . . ?
Ru3 Ru1 O1 Ru2 -50.27(9) . . . . ?
C28 Ru2 O1 C6 164.4(12) . . . . ?
C27 Ru2 O1 C6 -88.0(4) . . . . ?
O2 Ru2 O1 C6 93.8(4) . . . . ?
N2 Ru2 O1 C6 16.9(4) . . . . ?
Ru3 Ru2 O1 C6 175.7(4) . . . . ?
Ru1 Ru2 O1 C6 125.2(4) . . . . ?
C28 Ru2 O1 Ru1 39.1(13) . . . . ?
C27 Ru2 O1 Ru1 146.8(2) . . . . ?
O2 Ru2 O1 Ru1 -31.45(13) . . . . ?
N2 Ru2 O1 Ru1 -108.38(15) . . . . ?
Ru3 Ru2 O1 Ru1 50.44(9) . . . . ?
C28 Ru2 O2 C18 82.7(4) . . . . ?
C27 Ru2 O2 C18 -127(2) . . . . ?
O1 Ru2 O2 C18 -107.3(4) . . . . ?
N2 Ru2 O2 C18 -17.2(3) . . . . ?
Ru3 Ru2 O2 C18 170.0(3) . . . . ?
Ru1 Ru2 O2 C18 -138.0(4) . . . . ?
C28 Ru2 O2 Ru1 -139.3(3) . . . . ?
C27 Ru2 O2 Ru1 11(2) . . . . ?
O1 Ru2 O2 Ru1 30.69(13) . . . . ?
N2 Ru2 O2 Ru1 120.75(16) . . . . ?
Ru3 Ru2 O2 Ru1 -52.00(9) . . . . ?
C26 Ru1 O2 C18 -85.9(4) . . . . ?
C25 Ru1 O2 C18 160.5(15) . . . . ?
O1 Ru1 O2 C18 96.6(4) . . . . ?
N1 Ru1 O2 C18 19.0(4) . . . . ?
Ru3 Ru1 O2 C18 -179.5(4) . . . . ?
Ru2 Ru1 O2 C18 128.3(4) . . . . ?
C26 Ru1 O2 Ru2 145.8(2) . . . . ?
C25 Ru1 O2 Ru2 32.1(16) . . . . ?
O1 Ru1 O2 Ru2 -31.74(13) . . . . ?
N1 Ru1 O2 Ru2 -109.36(16) . . . . ?
Ru3 Ru1 O2 Ru2 52.20(9) . . . . ?
C5 N1 C1 C2 -2.1(9) . . . . ?
Ru1 N1 C1 C2 167.7(5) . . . . ?
N1 C1 C2 C3 1.4(11) . . . . ?
C1 C2 C3 C4 0.0(12) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C1 N1 C5 C4 1.5(9) . . . . ?
Ru1 N1 C5 C4 -169.6(5) . . . . ?
C1 N1 C5 C6 -175.3(5) . . . . ?
Ru1 N1 C5 C6 13.6(6) . . . . ?
C3 C4 C5 N1 -0.2(10) . . . . ?
C3 C4 C5 C6 176.3(6) . . . . ?
Ru1 O1 C6 C5 31.8(5) . . . . ?
Ru2 O1 C6 C5 -84.6(5) . . . . ?
Ru1 O1 C6 C7 -91.0(4) . . . . ?
Ru2 O1 C6 C7 152.6(3) . . . . ?
N1 C5 C6 O1 -29.8(7) . . . . ?
C4 C5 C6 O1 153.5(6) . . . . ?
N1 C5 C6 C7 90.3(6) . . . . ?
C4 C5 C6 C7 -86.5(7) . . . . ?
O1 C6 C7 C8 -60.7(6) . . . . ?
C5 C6 C7 C8 177.0(5) . . . . ?
O1 C6 C7 C12 114.2(6) . . . . ?
C5 C6 C7 C12 -8.1(8) . . . . ?
C12 C7 C8 C9 -0.1(9) . . . . ?
C6 C7 C8 C9 175.0(5) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C11 -0.1(10) . . . . ?
C8 C9 C10 Br1 -179.3(4) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
Br1 C10 C11 C12 179.8(5) . . . . ?
C10 C11 C12 C7 -0.8(9) . . . . ?
C8 C7 C12 C11 0.6(9) . . . . ?
C6 C7 C12 C11 -174.3(5) . . . . ?
C17 N2 C13 C14 0.8(9) . . . . ?
Ru2 N2 C13 C14 177.0(5) . . . . ?
N2 C13 C14 C15 1.4(10) . . . . ?
C13 C14 C15 C16 -2.3(11) . . . . ?
C14 C15 C16 C17 1.2(10) . . . . ?
C13 N2 C17 C16 -1.9(8) . . . . ?
Ru2 N2 C17 C16 -178.7(5) . . . . ?
C13 N2 C17 C18 178.3(5) . . . . ?
Ru2 N2 C17 C18 1.6(6) . . . . ?
C15 C16 C17 N2 1.0(9) . . . . ?
C15 C16 C17 C18 -179.3(6) . . . . ?
Ru2 O2 C18 C17 22.8(5) . . . . ?
Ru1 O2 C18 C17 -95.8(5) . . . . ?
Ru2 O2 C18 C19 -102.4(4) . . . . ?
Ru1 O2 C18 C19 139.0(4) . . . . ?
N2 C17 C18 O2 -15.5(7) . . . . ?
C16 C17 C18 O2 164.8(5) . . . . ?
N2 C17 C18 C19 106.7(6) . . . . ?
C16 C17 C18 C19 -73.1(7) . . . . ?
O2 C18 C19 C20 -76.6(6) . . . . ?
C17 C18 C19 C20 159.4(5) . . . . ?
O2 C18 C19 C24 100.3(6) . . . . ?
C17 C18 C19 C24 -23.7(8) . . . . ?
C24 C19 C20 C21 0.2(9) . . . . ?
C18 C19 C20 C21 177.3(6) . . . . ?
C19 C20 C21 C22 -0.2(10) . . . . ?
C20 C21 C22 C23 -0.1(11) . . . . ?
C20 C21 C22 Br2 -179.6(5) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
Br2 C22 C23 C24 179.9(5) . . . . ?
C20 C19 C24 C23 0.1(9) . . . . ?
C18 C19 C24 C23 -176.8(5) . . . . ?
C22 C23 C24 C19 -0.4(10) . . . . ?
C26 Ru1 C25 O3 -44(19) . . . . ?
O1 Ru1 C25 O3 133(19) . . . . ?
O2 Ru1 C25 O3 70(20) . . . . ?
N1 Ru1 C25 O3 -149(19) . . . . ?
Ru3 Ru1 C25 O3 51(19) . . . . ?
Ru2 Ru1 C25 O3 99(19) . . . . ?
C25 Ru1 C26 O4 136(19) . . . . ?
O1 Ru1 C26 O4 -17(20) . . . . ?
O2 Ru1 C26 O4 -36(19) . . . . ?
N1 Ru1 C26 O4 -123(19) . . . . ?
Ru3 Ru1 C26 O4 44(19) . . . . ?
Ru2 Ru1 C26 O4 -7(19) . . . . ?
C28 Ru2 C27 O5 -87(39) . . . . ?
O2 Ru2 C27 O5 122(39) . . . . ?
O1 Ru2 C27 O5 103(39) . . . . ?
N2 Ru2 C27 O5 14(39) . . . . ?
Ru3 Ru2 C27 O5 -176(100) . . . . ?
Ru1 Ru2 C27 O5 132(39) . . . . ?
C27 Ru2 C28 O6 -87(34) . . . . ?
O2 Ru2 C28 O6 90(34) . . . . ?
O1 Ru2 C28 O6 21(35) . . . . ?
N2 Ru2 C28 O6 168(100) . . . . ?
Ru3 Ru2 C28 O6 10(34) . . . . ?
Ru1 Ru2 C28 O6 54(34) . . . . ?
C32 Ru3 C29 O7 75(17) . . . . ?
C31 Ru3 C29 O7 -29(17) . . . . ?
C30 Ru3 C29 O7 -146(16) . . . . ?
Ru1 Ru3 C29 O7 162(17) . . . . ?
Ru2 Ru3 C29 O7 -131(17) . . . . ?
C32 Ru3 C30 O8 -61(13) . . . . ?
C31 Ru3 C30 O8 43(13) . . . . ?
C29 Ru3 C30 O8 160(12) . . . . ?
Ru1 Ru3 C30 O8 -148(13) . . . . ?
Ru2 Ru3 C30 O8 146(13) . . . . ?
C32 Ru3 C31 O9 -40(13) . . . . ?
C29 Ru3 C31 O9 55(13) . . . . ?
C30 Ru3 C31 O9 -137(13) . . . . ?
Ru1 Ru3 C31 O9 133(12) . . . . ?
Ru2 Ru3 C31 O9 141(13) . . . . ?
C31 Ru3 C32 O10 -177(8) . . . . ?
C29 Ru3 C32 O10 89(8) . . . . ?
C30 Ru3 C32 O10 -83(8) . . . . ?
Ru1 Ru3 C32 O10 5(8) . . . . ?
Ru2 Ru3 C32 O10 2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.099
