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

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

data_1
_audit_block_doi                 10.5517/cc14fn7g
_database_code_depnum_ccdc_archive 'CCDC 1055805'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2016-03-21 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 N4 O18 Ru4'
_chemical_formula_weight         1152.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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(2)/n

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

_cell_length_a                   15.1030(3)
_cell_length_b                   15.1030(3)
_cell_length_c                   10.0955(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2302.79(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_T_max  0.8764
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11956
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2266
_reflns_number_gt                1790
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0552P)²+2.5221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2266
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
N1 N 0.8866(2) 0.5611(2) 0.1388(4) 0.0424(9) Uani 1 1 d . . .
Ru1 Ru 0.80788(2) 0.67940(2) 0.09308(3) 0.02916(15) Uani 1 1 d . . .
C1 C 0.9378(3) 0.5665(3) 0.2454(5) 0.0483(11) Uani 1 1 d . . .
C2 C 0.9915(4) 0.4973(4) 0.2845(6) 0.0741(18) Uani 1 1 d . . .
H2 H 1.0273 0.5025 0.3590 0.089 Uiso 1 1 calc R . .
C3 C 0.9912(5) 0.4219(4) 0.2126(7) 0.093(2) Uani 1 1 d . . .
H3 H 1.0271 0.3746 0.2372 0.112 Uiso 1 1 calc R . .
C4 C 0.9385(5) 0.4154(4) 0.1045(7) 0.080(2) Uani 1 1 d . . .
H4 H 0.9376 0.3635 0.0549 0.095 Uiso 1 1 calc R . .
C5 C 0.8863(4) 0.4858(3) 0.0687(6) 0.0594(14) Uani 1 1 d . . .
H5 H 0.8502 0.4812 -0.0055 0.071 Uiso 1 1 calc R . .
C6 C 0.9306(3) 0.6498(3) 0.3259(4) 0.0475(11) Uani 1 1 d . . .
C7 C 0.8926(3) 0.7437(3) 0.0053(4) 0.0369(9) Uani 1 1 d . . .
C8 C 0.7618(3) 0.6468(3) -0.0675(4) 0.0388(10) Uani 1 1 d . . .
O1 O 0.87320(17) 0.70765(18) 0.2810(3) 0.0336(6) Uani 1 1 d . . .
O2 O 0.9730(3) 0.6596(3) 0.4265(4) 0.0738(12) Uani 1 1 d . . .
O3 O 0.9461(2) 0.7845(2) -0.0461(4) 0.0621(9) Uani 1 1 d . . .
O4 O 0.7394(2) 0.6254(2) -0.1700(3) 0.0594(9) Uani 1 1 d . . .
O1W O 0.7894(18) 0.2056(11) 0.019(5) 0.53(4) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.327(6) . ?
N1 C5 1.339(6) . ?
N1 Ru1 2.195(3) . ?
Ru1 C8 1.832(4) . ?
Ru1 C7 1.835(4) . ?
Ru1 O1 2.130(3) 7_576 ?
Ru1 O1 2.181(3) . ?
Ru1 Ru1 2.7575(6) 2_665 ?
C1 C2 1.380(7) . ?
C1 C6 1.502(6) . ?
C2 C3 1.351(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 O2 1.210(5) . ?
C6 O1 1.312(5) . ?
C7 O3 1.141(5) . ?
C8 O4 1.136(5) . ?
O1 Ru1 2.130(3) 8_756 ?
O1W O1W 1.79(5) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 118.8(4) . . ?
C1 N1 Ru1 115.9(3) . . ?
C5 N1 Ru1 125.3(4) . . ?
C8 Ru1 C7 88.84(18) . . ?
C8 Ru1 O1 99.09(15) . 7_576 ?
C7 Ru1 O1 168.88(14) . 7_576 ?
C8 Ru1 O1 174.02(15) . . ?
C7 Ru1 O1 90.06(14) . . ?
O1 Ru1 O1 82.84(7) 7_576 . ?
C8 Ru1 N1 99.97(17) . . ?
C7 Ru1 N1 98.88(16) . . ?
O1 Ru1 N1 87.48(12) 7_576 . ?
O1 Ru1 N1 74.40(12) . . ?
C8 Ru1 Ru1 88.12(13) . 2_665 ?
C7 Ru1 Ru1 91.88(13) . 2_665 ?
O1 Ru1 Ru1 80.67(7) 7_576 2_665 ?
O1 Ru1 Ru1 97.79(7) . 2_665 ?
N1 Ru1 Ru1 166.61(10) . 2_665 ?
N1 C1 C2 121.9(5) . . ?
N1 C1 C6 116.6(4) . . ?
C2 C1 C6 121.5(5) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O2 C6 O1 123.9(4) . . ?
O2 C6 C1 121.2(4) . . ?
O1 C6 C1 114.8(4) . . ?
O3 C7 Ru1 178.2(4) . . ?
O4 C8 Ru1 175.0(4) . . ?
C6 O1 Ru1 120.9(3) . 8_756 ?
C6 O1 Ru1 118.0(3) . . ?
Ru1 O1 Ru1 119.30(12) 8_756 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.101
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/cc1j04wk
_database_code_depnum_ccdc_archive 'CCDC 1400328'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H18 O11 Ru2 S2'
_chemical_formula_weight         664.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/c

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

_cell_length_a                   19.8822(6)
_cell_length_b                   8.7859(3)
_cell_length_c                   28.4716(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.659(3)
_cell_angle_gamma                90.00
_cell_volume                     4811.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8084
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24823
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4725
_reflns_number_gt                4049
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0665P)²+57.3849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4725
_refine_ls_number_parameters     285
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.194
_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 0.33945(3) 0.47973(7) 0.157469(19) 0.03573(19) Uani 1 1 d . . .
Ru2 Ru 0.29296(3) 0.26360(7) 0.093403(19) 0.03524(18) Uani 1 1 d . . .
S1 S 0.3767(2) 0.5655(5) -0.03211(13) 0.1034(11) Uani 1 1 d U . .
S2 S 0.52831(11) 0.0219(3) 0.13084(8) 0.0536(5) Uani 1 1 d . . .
O1 O 0.3924(3) 0.5533(6) 0.10520(18) 0.0438(12) Uani 1 1 d . . .
O2 O 0.3249(3) 0.4167(6) 0.04475(17) 0.0412(12) Uani 1 1 d . . .
O3 O 0.4276(2) 0.3366(6) 0.18073(17) 0.0403(12) Uani 1 1 d . . .
O4 O 0.3984(2) 0.1942(6) 0.11336(18) 0.0415(12) Uani 1 1 d . . .
O5 O 0.2665(4) 0.3697(9) 0.2301(2) 0.074(2) Uani 1 1 d . . .
O6 O 0.2200(4) 0.6868(9) 0.1173(3) 0.084(2) Uani 1 1 d . . .
O7 O 0.4129(3) 0.6478(6) 0.20380(19) 0.0489(13) Uani 1 1 d . . .
H7A H 0.4499 0.6123 0.2282 0.059 Uiso 1 1 calc R . .
O8 O 0.2588(4) 0.0530(9) 0.1658(3) 0.082(2) Uani 1 1 d . . .
O9 O 0.1443(3) 0.3572(9) 0.0688(2) 0.0700(19) Uani 1 1 d . . .
O10 O 0.2876(2) 0.0994(5) 0.03191(15) 0.0496(13) Uani 1 1 d . . .
H10A H 0.2611 0.1278 0.0013 0.060 Uiso 1 1 calc R . .
O11 O 0.4463(2) 0.5861(5) 0.29681(15) 0.092(3) Uani 1 1 d R . .
H11 H 0.4881 0.5709 0.3071 0.137 Uiso 1 1 calc R . .
C1 C 0.3716(4) 0.5160(8) 0.0611(3) 0.0387(16) Uani 1 1 d . . .
C2 C 0.4062(4) 0.5954(9) 0.0270(3) 0.0444(16) Uani 1 1 d DU . .
C3 C 0.4700(3) 0.7041(6) 0.04337(18) 0.0156(10) Uani 1 1 d DU . .
H3 H 0.4955 0.7348 0.0739 0.019 Uiso 1 1 calc R . .
C4 C 0.4763(6) 0.7438(12) -0.0082(4) 0.066(2) Uani 1 1 d U . .
H4 H 0.5102 0.8104 -0.0131 0.079 Uiso 1 1 calc R . .
C5 C 0.4322(6) 0.6799(14) -0.0445(4) 0.076(2) Uani 1 1 d U . .
H5 H 0.4329 0.7001 -0.0764 0.091 Uiso 1 1 calc R . .
C6 C 0.4396(4) 0.2352(8) 0.1526(2) 0.0354(15) Uani 1 1 d . . .
C7 C 0.5073(3) 0.1580(8) 0.1668(2) 0.0339(14) Uani 1 1 d . . .
C8 C 0.5598(3) 0.1817(9) 0.2096(3) 0.0395(16) Uani 1 1 d . . .
H8 H 0.5577 0.2500 0.2341 0.047 Uiso 1 1 calc R . .
C9 C 0.6164(4) 0.0846(11) 0.2091(3) 0.058(2) Uani 1 1 d . . .
H9 H 0.6573 0.0847 0.2338 0.069 Uiso 1 1 calc R . .
C10 C 0.6067(4) -0.0069(11) 0.1707(3) 0.057(2) Uani 1 1 d . . .
H10 H 0.6391 -0.0783 0.1663 0.069 Uiso 1 1 calc R . .
C11 C 0.2956(4) 0.4118(10) 0.2030(3) 0.0462(18) Uani 1 1 d . . .
C12 C 0.2658(4) 0.6080(10) 0.1334(3) 0.0482(19) Uani 1 1 d . . .
C13 C 0.4036(7) 0.8059(11) 0.1963(4) 0.085(4) Uani 1 1 d . . .
H13A H 0.4396 0.8594 0.2192 0.127 Uiso 1 1 calc R . .
H13B H 0.3591 0.8351 0.2008 0.127 Uiso 1 1 calc R . .
H13C H 0.4057 0.8308 0.1639 0.127 Uiso 1 1 calc R . .
C14 C 0.2710(4) 0.1344(10) 0.1373(3) 0.0487(19) Uani 1 1 d . . .
C15 C 0.2013(4) 0.3236(10) 0.0766(3) 0.0468(18) Uani 1 1 d . . .
C16 C 0.3213(6) -0.0439(10) 0.0362(3) 0.076(3) Uani 1 1 d . . .
H16A H 0.3698 -0.0294 0.0382 0.113 Uiso 1 1 calc R . .
H16B H 0.3008 -0.1050 0.0083 0.113 Uiso 1 1 calc R . .
H16C H 0.3161 -0.0944 0.0650 0.113 Uiso 1 1 calc R . .
C17 C 0.4135(6) 0.5583(11) 0.3331(3) 0.093(4) Uani 1 1 d R . .
H17A H 0.4316 0.4665 0.3500 0.139 Uiso 1 1 d R . .
H17B H 0.3645 0.5470 0.3191 0.139 Uiso 1 1 d R . .
H17C H 0.4214 0.6419 0.3555 0.139 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C11 1.836(9) . ?
Ru1 C12 1.838(8) . ?
Ru1 O3 2.123(5) . ?
Ru1 O1 2.129(5) . ?
Ru1 O7 2.253(5) . ?
Ru1 Ru2 2.6332(8) . ?
Ru2 C14 1.822(8) . ?
Ru2 C15 1.841(8) . ?
Ru2 O4 2.118(5) . ?
Ru2 O2 2.139(5) . ?
Ru2 O10 2.250(5) . ?
S1 C5 1.595(11) . ?
S1 C2 1.656(8) . ?
S2 C7 1.694(7) . ?
S2 C10 1.700(9) . ?
O1 C1 1.262(8) . ?
O2 C1 1.274(9) . ?
O3 C6 1.260(8) . ?
O4 C6 1.260(8) . ?
O5 C11 1.137(10) . ?
O6 C12 1.143(10) . ?
O7 C13 1.410(11) . ?
O7 H7A 0.9300 . ?
O8 C14 1.153(10) . ?
O9 C15 1.137(9) . ?
O10 C16 1.417(9) . ?
O10 H10A 0.9300 . ?
O11 C17 1.376(11) . ?
O11 H11 0.8200 . ?
C1 C2 1.497(10) . ?
C2 C3 1.562(7) . ?
C3 C4 1.545(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.300(15) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.469(9) . ?
C7 C8 1.404(9) . ?
C8 C9 1.415(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.331(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Ru1 C12 89.2(3) . . ?
C11 Ru1 O3 95.1(3) . . ?
C12 Ru1 O3 175.6(3) . . ?
C11 Ru1 O1 178.4(3) . . ?
C12 Ru1 O1 92.4(3) . . ?
O3 Ru1 O1 83.3(2) . . ?
C11 Ru1 O7 98.8(3) . . ?
C12 Ru1 O7 98.8(3) . . ?
O3 Ru1 O7 81.0(2) . . ?
O1 Ru1 O7 81.3(2) . . ?
C11 Ru1 Ru2 96.3(3) . . ?
C12 Ru1 Ru2 94.4(3) . . ?
O3 Ru1 Ru2 84.63(13) . . ?
O1 Ru1 Ru2 83.32(14) . . ?
O7 Ru1 Ru2 160.04(15) . . ?
C14 Ru2 C15 87.8(4) . . ?
C14 Ru2 O4 91.7(3) . . ?
C15 Ru2 O4 179.5(3) . . ?
C14 Ru2 O2 176.6(3) . . ?
C15 Ru2 O2 95.1(3) . . ?
O4 Ru2 O2 85.4(2) . . ?
C14 Ru2 O10 99.3(3) . . ?
C15 Ru2 O10 97.6(3) . . ?
O4 Ru2 O10 82.72(17) . . ?
O2 Ru2 O10 82.11(19) . . ?
C14 Ru2 Ru1 94.4(3) . . ?
C15 Ru2 Ru1 97.1(3) . . ?
O4 Ru2 Ru1 82.63(14) . . ?
O2 Ru2 Ru1 83.43(14) . . ?
O10 Ru2 Ru1 160.16(12) . . ?
C5 S1 C2 92.1(5) . . ?
C7 S2 C10 91.5(4) . . ?
C1 O1 Ru1 121.4(5) . . ?
C1 O2 Ru2 120.2(4) . . ?
C6 O3 Ru1 119.6(4) . . ?
C6 O4 Ru2 122.2(5) . . ?
C13 O7 Ru1 121.1(6) . . ?
C13 O7 H7A 119.4 . . ?
Ru1 O7 H7A 119.4 . . ?
C16 O10 Ru2 125.1(4) . . ?
C16 O10 H10A 117.5 . . ?
Ru2 O10 H10A 117.5 . . ?
C17 O11 H11 109.5 . . ?
O1 C1 O2 124.5(7) . . ?
O1 C1 C2 115.9(6) . . ?
O2 C1 C2 119.6(6) . . ?
C1 C2 C3 124.2(6) . . ?
C1 C2 S1 118.9(5) . . ?
C3 C2 S1 116.9(5) . . ?
C4 C3 C2 96.3(6) . . ?
C4 C3 H3 131.9 . . ?
C2 C3 H3 131.9 . . ?
C5 C4 C3 117.1(9) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 S1 117.5(8) . . ?
C4 C5 H5 121.2 . . ?
S1 C5 H5 121.2 . . ?
O4 C6 O3 125.5(6) . . ?
O4 C6 C7 117.2(6) . . ?
O3 C6 C7 117.3(6) . . ?
C8 C7 C6 126.7(6) . . ?
C8 C7 S2 112.7(5) . . ?
C6 C7 S2 120.6(5) . . ?
C7 C8 C9 108.8(7) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
C10 C9 C8 114.9(7) . . ?
C10 C9 H9 122.5 . . ?
C8 C9 H9 122.5 . . ?
C9 C10 S2 112.1(7) . . ?
C9 C10 H10 124.0 . . ?
S2 C10 H10 124.0 . . ?
O5 C11 Ru1 177.8(7) . . ?
O6 C12 Ru1 178.3(8) . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O8 C14 Ru2 178.2(8) . . ?
O9 C15 Ru2 176.0(8) . . ?
O10 C16 H16A 109.5 . . ?
O10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O11 C17 H17A 109.7 . . ?
O11 C17 H17B 109.2 . . ?
H17A C17 H17B 109.5 . . ?
O11 C17 H17C 109.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.427
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_11547
_audit_block_doi                 10.5517/cc1j3ngr
_database_code_depnum_ccdc_archive 'CCDC 1403694'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 O13 Ru2'
_chemical_formula_weight         590.38

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2

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

_cell_length_a                   11.3011(2)
_cell_length_b                   11.3011(2)
_cell_length_c                   30.7585(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3928.32(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19804
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3842
_reflns_number_gt                3577
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0104P)²+22.0656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_number_reflns         3842
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_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 0.38687(5) 0.33402(5) 0.085867(18) 0.02482(13) Uani 1 1 d . . .
Ru2 Ru 0.44262(5) 0.15556(6) 0.136695(18) 0.02620(14) Uani 1 1 d . . .
O1W O 0.2960(5) 0.4508(5) 0.03560(16) 0.0330(12) Uani 1 1 d . . .
H1W1 H 0.2674 0.4190 0.0129 0.050 Uiso 1 1 d R . .
H1W2 H 0.2401 0.4870 0.0484 0.050 Uiso 1 1 d R . .
O1 O 0.2125(4) 0.3010(4) 0.10874(16) 0.0276(11) Uani 1 1 d . . .
O2 O 0.2695(4) 0.1775(4) 0.16217(16) 0.0302(12) Uani 1 1 d . . .
O2W O 0.4284(5) -0.0102(5) 0.17593(16) 0.0369(13) Uani 1 1 d . . .
H2W1 H 0.4071 -0.0661 0.1591 0.055 Uiso 1 1 d R . .
H2W2 H 0.4914 -0.0312 0.1889 0.055 Uiso 1 1 d R . .
O3 O -0.0098(5) 0.3031(5) 0.1373(2) 0.0477(15) Uani 1 1 d . . .
O3W O 0.6328(9) 0.0039(8) 0.2232(4) 0.130(4) Uani 1 1 d . . .
H3W1 H 0.6391 -0.0558 0.2399 0.195 Uiso 1 1 d R . .
H3W2 H 0.6901 0.0046 0.2053 0.195 Uiso 1 1 d R . .
O4 O 0.6327(6) 0.3805(7) 0.0568(3) 0.078(2) Uani 1 1 d . . .
O5 O 0.4308(6) 0.5114(6) 0.15485(19) 0.0548(17) Uani 1 1 d . . .
O6 O 0.3461(5) 0.1993(4) 0.03927(16) 0.0312(12) Uani 1 1 d . . .
O7 O 0.3538(5) 0.0541(4) 0.08894(15) 0.0309(11) Uani 1 1 d . . .
O8 O 0.2650(6) -0.1017(5) 0.03271(17) 0.0412(14) Uani 1 1 d . . .
O9 O 0.6736(6) 0.1077(7) 0.0945(3) 0.085(3) Uani 1 1 d . . .
O10 O 0.5784(8) 0.2971(7) 0.2020(3) 0.083(3) Uani 1 1 d . . .
C1 C 0.1935(6) 0.2402(7) 0.1423(2) 0.0258(16) Uani 1 1 d . . .
C2 C 0.0704(7) 0.2345(6) 0.1587(2) 0.0272(15) Uani 1 1 d . . .
C3 C 0.0163(8) 0.1736(8) 0.1906(3) 0.041(2) Uani 1 1 d . . .
H3 H 0.0515 0.1203 0.2097 0.050 Uiso 1 1 calc R . .
C4 C -0.1043(9) 0.2064(9) 0.1895(4) 0.060(3) Uani 1 1 d . . .
H4 H -0.1640 0.1792 0.2078 0.072 Uiso 1 1 calc R . .
C5 C -0.1154(9) 0.2844(10) 0.1570(4) 0.061(3) Uani 1 1 d . . .
H5 H -0.1859 0.3209 0.1490 0.074 Uiso 1 1 calc R . .
C6 C 0.5377(8) 0.3610(7) 0.0665(3) 0.039(2) Uani 1 1 d . . .
C7 C 0.4136(7) 0.4442(8) 0.1282(3) 0.0373(19) Uani 1 1 d . . .
C8 C 0.3294(7) 0.0933(6) 0.0519(2) 0.0264(15) Uani 1 1 d . . .
C9 C 0.2759(7) 0.0135(6) 0.0203(2) 0.0262(15) Uani 1 1 d . . .
C10 C 0.2318(7) 0.0278(7) -0.0198(2) 0.0318(17) Uani 1 1 d . . .
H10 H 0.2286 0.0984 -0.0353 0.038 Uiso 1 1 calc R . .
C11 C 0.1904(8) -0.0851(8) -0.0344(2) 0.044(2) Uani 1 1 d . . .
H11 H 0.1559 -0.1033 -0.0610 0.053 Uiso 1 1 calc R . .
C12 C 0.2126(8) -0.1599(8) -0.0007(3) 0.044(2) Uani 1 1 d . . .
H12 H 0.1943 -0.2401 -0.0005 0.053 Uiso 1 1 calc R . .
C13 C 0.5841(8) 0.1285(8) 0.1111(4) 0.053(2) Uani 1 1 d . . .
C14 C 0.5225(8) 0.2436(8) 0.1778(3) 0.044(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 C7 1.826(8) . ?
Ru1 C6 1.831(8) . ?
Ru1 O1 2.126(5) . ?
Ru1 O6 2.141(5) . ?
Ru1 O1W 2.277(5) . ?
Ru1 Ru2 2.6284(8) . ?
Ru2 C13 1.808(10) . ?
Ru2 C14 1.844(9) . ?
Ru2 O7 2.117(5) . ?
Ru2 O2 2.123(5) . ?
Ru2 O2W 2.234(5) . ?
O1W H1W1 0.8499 . ?
O1W H1W2 0.8500 . ?
O1 C1 1.258(9) . ?
O2 C1 1.270(8) . ?
O2W H2W1 0.8500 . ?
O2W H2W2 0.8500 . ?
O3 C5 1.355(10) . ?
O3 C2 1.361(9) . ?
O3W H3W1 0.8499 . ?
O3W H3W2 0.8500 . ?
O4 C6 1.136(10) . ?
O5 C7 1.135(9) . ?
O6 C8 1.273(8) . ?
O7 C8 1.254(8) . ?
O8 C12 1.356(9) . ?
O8 C9 1.363(9) . ?
O9 C13 1.157(11) . ?
O10 C14 1.149(10) . ?
C1 C2 1.481(10) . ?
C2 C3 1.347(11) . ?
C3 C4 1.413(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.340(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.456(10) . ?
C9 C10 1.339(9) . ?
C10 C11 1.432(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(12) . ?
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
C7 Ru1 C6 88.0(4) . . ?
C7 Ru1 O1 92.1(3) . . ?
C6 Ru1 O1 179.3(3) . . ?
C7 Ru1 O6 175.9(3) . . ?
C6 Ru1 O6 95.8(3) . . ?
O1 Ru1 O6 84.1(2) . . ?
C7 Ru1 O1W 99.4(3) . . ?
C6 Ru1 O1W 95.9(3) . . ?
O1 Ru1 O1W 84.75(19) . . ?
O6 Ru1 O1W 81.97(19) . . ?
C7 Ru1 Ru2 93.4(3) . . ?
C6 Ru1 Ru2 95.6(3) . . ?
O1 Ru1 Ru2 83.73(13) . . ?
O6 Ru1 Ru2 84.51(13) . . ?
O1W Ru1 Ru2 163.05(14) . . ?
C13 Ru2 C14 87.5(4) . . ?
C13 Ru2 O7 91.5(4) . . ?
C14 Ru2 O7 179.0(3) . . ?
C13 Ru2 O2 174.7(4) . . ?
C14 Ru2 O2 97.8(3) . . ?
O7 Ru2 O2 83.24(19) . . ?
C13 Ru2 O2W 99.0(3) . . ?
C14 Ru2 O2W 96.8(3) . . ?
O7 Ru2 O2W 83.49(19) . . ?
O2 Ru2 O2W 80.37(19) . . ?
C13 Ru2 Ru1 94.7(3) . . ?
C14 Ru2 Ru1 96.3(3) . . ?
O7 Ru2 Ru1 83.63(13) . . ?
O2 Ru2 Ru1 84.77(13) . . ?
O2W Ru2 Ru1 161.35(15) . . ?
Ru1 O1W H1W1 119.0 . . ?
Ru1 O1W H1W2 107.4 . . ?
H1W1 O1W H1W2 107.5 . . ?
C1 O1 Ru1 121.7(5) . . ?
C1 O2 Ru2 120.7(4) . . ?
Ru2 O2W H2W1 108.4 . . ?
Ru2 O2W H2W2 115.3 . . ?
H2W1 O2W H2W2 108.4 . . ?
C5 O3 C2 106.4(7) . . ?
H3W1 O3W H3W2 109.5 . . ?
C8 O6 Ru1 119.8(4) . . ?
C8 O7 Ru2 123.0(5) . . ?
C12 O8 C9 106.9(6) . . ?
O1 C1 O2 125.8(7) . . ?
O1 C1 C2 117.6(6) . . ?
O2 C1 C2 116.5(6) . . ?
C3 C2 O3 110.0(7) . . ?
C3 C2 C1 134.2(7) . . ?
O3 C2 C1 115.9(6) . . ?
C2 C3 C4 106.7(8) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
C5 C4 C3 106.3(8) . . ?
C5 C4 H4 126.9 . . ?
C3 C4 H4 126.9 . . ?
C4 C5 O3 110.7(9) . . ?
C4 C5 H5 124.6 . . ?
O3 C5 H5 124.6 . . ?
O4 C6 Ru1 176.0(8) . . ?
O5 C7 Ru1 179.0(8) . . ?
O7 C8 O6 125.2(7) . . ?
O7 C8 C9 118.6(6) . . ?
O6 C8 C9 116.2(6) . . ?
C10 C9 O8 109.8(6) . . ?
C10 C9 C8 133.9(7) . . ?
O8 C9 C8 116.3(6) . . ?
C9 C10 C11 107.7(7) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
C12 C11 C10 104.7(7) . . ?
C12 C11 H11 127.7 . . ?
C10 C11 H11 127.7 . . ?
O8 C12 C11 110.9(7) . . ?
O8 C12 H12 124.6 . . ?
C11 C12 H12 124.6 . . ?
O9 C13 Ru2 178.0(9) . . ?
O10 C14 Ru2 175.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.119
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_audit_block_doi                 10.5517/cc1j9jp1
_database_code_depnum_ccdc_archive 'CCDC 1409343'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 N8 O16 Ru4'
_chemical_formula_weight         1280.98

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(2)/n

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

_cell_length_a                   15.341(4)
_cell_length_b                   15.341(4)
_cell_length_c                   9.980(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2348.8(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_T_max  0.8891
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14247
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2303
_reflns_number_gt                2014
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0448P)²+1.1333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2303
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 0.822601(16) 0.696755(17) 0.09038(2) 0.02155(12) Uani 1 1 d . . .
N1 N 0.94240(18) 0.62310(19) 0.1326(3) 0.0288(6) Uani 1 1 d . . .
C6 C 1.0138(2) 0.6221(3) 0.0559(4) 0.0398(9) Uani 1 1 d . . .
H6 H 1.0148 0.6557 -0.0216 0.048 Uiso 1 1 calc R . .
C4 C 1.0847(3) 0.5235(3) 0.2015(5) 0.0591(13) Uani 1 1 d . . .
H4 H 1.1328 0.4898 0.2247 0.071 Uiso 1 1 calc R . .
C5 C 1.0865(3) 0.5725(3) 0.0881(4) 0.0524(12) Uani 1 1 d . . .
H5 H 1.1354 0.5728 0.0332 0.063 Uiso 1 1 calc R . .
C2 C 0.9410(2) 0.5745(2) 0.2436(3) 0.0313(8) Uani 1 1 d . . .
C3 C 1.0116(3) 0.5235(3) 0.2823(4) 0.0480(11) Uani 1 1 d . . .
H3 H 1.0097 0.4904 0.3603 0.058 Uiso 1 1 calc R . .
O2 O 0.8559(2) 0.53952(19) 0.4340(3) 0.0477(8) Uani 1 1 d . . .
O4 O 0.72661(19) 0.55314(18) -0.0465(3) 0.0475(7) Uani 1 1 d . . .
C7 C 0.8519(2) 0.7443(2) -0.0725(3) 0.0287(8) Uani 1 1 d . . .
C8 C 0.7642(2) 0.6093(2) 0.0023(3) 0.0284(7) Uani 1 1 d . . .
O3 O 0.87221(19) 0.76955(19) -0.1755(3) 0.0452(7) Uani 1 1 d . . .
C1 C 0.8605(2) 0.5792(2) 0.3291(3) 0.0295(8) Uani 1 1 d . . .
O1 O 0.79917(15) 0.63123(14) 0.2817(2) 0.0258(5) Uani 1 1 d . . .
C9 C 0.8405(5) 0.3376(4) 0.4704(7) 0.0889(19) Uani 1 1 d . . .
H9A H 0.8932 0.3631 0.5047 0.133 Uiso 1 1 calc R . .
H9B H 0.8356 0.2787 0.5019 0.133 Uiso 1 1 calc R . .
H9C H 0.7913 0.3708 0.5009 0.133 Uiso 1 1 calc R . .
C10 C 0.8428(5) 0.3381(5) 0.3300(9) 0.099(2) Uani 1 1 d . . .
N2 N 0.8436(7) 0.3408(7) 0.2181(8) 0.182(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C8 1.837(4) . ?
Ru1 C7 1.837(4) . ?
Ru1 O1 2.145(2) 8_756 ?
Ru1 O1 2.188(2) . ?
Ru1 N1 2.198(3) . ?
Ru1 Ru1 2.7624(9) 2_665 ?
N1 C2 1.335(4) . ?
N1 C6 1.336(5) . ?
C6 C5 1.387(6) . ?
C6 H6 0.9300 . ?
C4 C5 1.359(6) . ?
C4 C3 1.381(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C2 C3 1.391(5) . ?
C2 C1 1.504(5) . ?
C3 H3 0.9300 . ?
O2 C1 1.213(4) . ?
O4 C8 1.146(4) . ?
C7 O3 1.142(4) . ?
C1 O1 1.321(4) . ?
O1 Ru1 2.145(2) 7_576 ?
C9 C10 1.401(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N2 1.118(9) . ?

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
C8 Ru1 C7 89.21(15) . . ?
C8 Ru1 O1 168.73(12) . 8_756 ?
C7 Ru1 O1 98.91(13) . 8_756 ?
C8 Ru1 O1 90.11(12) . . ?
C7 Ru1 O1 174.14(12) . . ?
O1 Ru1 O1 82.61(7) 8_756 . ?
C8 Ru1 N1 97.14(13) . . ?
C7 Ru1 N1 99.74(13) . . ?
O1 Ru1 N1 89.22(10) 8_756 . ?
O1 Ru1 N1 74.57(10) . . ?
C8 Ru1 Ru1 92.19(10) . 2_665 ?
C7 Ru1 Ru1 87.84(11) . 2_665 ?
O1 Ru1 Ru1 80.39(6) 8_756 2_665 ?
O1 Ru1 Ru1 98.00(6) . 2_665 ?
N1 Ru1 Ru1 168.02(8) . 2_665 ?
C2 N1 C6 118.8(3) . . ?
C2 N1 Ru1 115.6(2) . . ?
C6 N1 Ru1 125.6(3) . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C2 C3 122.2(3) . . ?
N1 C2 C1 117.2(3) . . ?
C3 C2 C1 120.6(3) . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
O3 C7 Ru1 176.2(3) . . ?
O4 C8 Ru1 176.6(3) . . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 C2 120.9(3) . . ?
O1 C1 C2 114.3(3) . . ?
C1 O1 Ru1 120.5(2) . 7_576 ?
C1 O1 Ru1 118.2(2) . . ?
Ru1 O1 Ru1 119.22(10) 7_576 . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C9 177.9(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.085
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1449761'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-03-21 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 H16 N4 O16 Ru4'
_chemical_formula_weight         1116.77

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

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

_cell_length_a                   15.1030(3)
_cell_length_b                   15.1030(3)
_cell_length_c                   10.0955(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2302.79(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11958
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2267
_reflns_number_gt                1791
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0676P)²+3.9597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2267
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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
N1 N 0.8867(3) 0.5613(3) 0.1385(5) 0.0419(10) Uani 1 1 d . . .
Ru1 Ru 0.80789(2) 0.67940(2) 0.09308(4) 0.02920(18) Uani 1 1 d . . .
C1 C 0.9376(4) 0.5669(4) 0.2451(6) 0.0489(14) Uani 1 1 d . . .
C2 C 0.9911(5) 0.4971(6) 0.2854(7) 0.078(2) Uani 1 1 d . . .
H2 H 1.0270 0.5021 0.3598 0.094 Uiso 1 1 calc R . .
C3 C 0.9895(6) 0.4199(5) 0.2120(9) 0.094(3) Uani 1 1 d . . .
H3 H 1.0245 0.3719 0.2364 0.113 Uiso 1 1 calc R . .
C4 C 0.9364(6) 0.4149(5) 0.1041(8) 0.079(2) Uani 1 1 d . . .
H4 H 0.9342 0.3630 0.0546 0.095 Uiso 1 1 calc R . .
C5 C 0.8865(5) 0.4854(4) 0.0687(7) 0.0594(16) Uani 1 1 d . . .
H5 H 0.8509 0.4813 -0.0063 0.071 Uiso 1 1 calc R . .
C6 C 0.9305(4) 0.6499(4) 0.3256(5) 0.0471(13) Uani 1 1 d . . .
C7 C 0.8924(3) 0.7438(3) 0.0053(5) 0.0369(11) Uani 1 1 d . . .
C8 C 0.7620(3) 0.6467(3) -0.0672(5) 0.0385(11) Uani 1 1 d . . .
O1 O 0.8731(2) 0.7075(2) 0.2810(3) 0.0339(7) Uani 1 1 d . . .
O2 O 0.9725(3) 0.6593(4) 0.4263(4) 0.0735(14) Uani 1 1 d . . .
O3 O 0.9459(3) 0.7852(3) -0.0459(5) 0.0617(11) Uani 1 1 d . . .
O4 O 0.7393(3) 0.6256(3) -0.1698(4) 0.0596(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.325(7) . ?
N1 C5 1.346(7) . ?
N1 Ru1 2.192(4) . ?
Ru1 C8 1.828(5) . ?
Ru1 C7 1.833(5) . ?
Ru1 O1 2.132(3) 7_576 ?
Ru1 O1 2.179(3) . ?
Ru1 Ru1 2.7578(7) 2_665 ?
C1 C2 1.389(8) . ?
C1 C6 1.498(8) . ?
C2 C3 1.381(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 O2 1.206(6) . ?
C6 O1 1.307(6) . ?
C7 O3 1.145(6) . ?
C8 O4 1.137(6) . ?
O1 Ru1 2.132(3) 8_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 118.7(5) . . ?
C1 N1 Ru1 115.7(3) . . ?
C5 N1 Ru1 125.6(4) . . ?
C8 Ru1 C7 88.8(2) . . ?
C8 Ru1 O1 99.04(18) . 7_576 ?
C7 Ru1 O1 168.78(17) . 7_576 ?
C8 Ru1 O1 173.95(18) . . ?
C7 Ru1 O1 90.20(17) . . ?
O1 Ru1 O1 82.79(9) 7_576 . ?
C8 Ru1 N1 99.9(2) . . ?
C7 Ru1 N1 98.92(19) . . ?
O1 Ru1 N1 87.65(15) 7_576 . ?
O1 Ru1 N1 74.38(15) . . ?
C8 Ru1 Ru1 88.19(16) . 2_665 ?
C7 Ru1 Ru1 91.78(15) . 2_665 ?
O1 Ru1 Ru1 80.57(9) 7_576 2_665 ?
O1 Ru1 Ru1 97.82(8) . 2_665 ?
N1 Ru1 Ru1 166.68(12) . 2_665 ?
N1 C1 C2 121.8(6) . . ?
N1 C1 C6 116.9(4) . . ?
C2 C1 C6 121.2(6) . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.0(7) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
O2 C6 O1 124.1(5) . . ?
O2 C6 C1 121.1(5) . . ?
O1 C6 C1 114.7(4) . . ?
O3 C7 Ru1 177.9(5) . . ?
O4 C8 Ru1 175.2(5) . . ?
C6 O1 Ru1 121.0(3) . 8_756 ?
C6 O1 Ru1 118.0(3) . . ?
Ru1 O1 Ru1 119.32(14) 8_756 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.128
