# 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_170906e
_database_code_depnum_ccdc_archive 'CCDC 1573451'
_audit_update_record             
;
2017-09-08 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H11 Br N O10 Ru3'
_chemical_formula_weight         832.44

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.3991(6)
_cell_length_b                   10.5565(8)
_cell_length_c                   14.6602(11)
_cell_angle_alpha                84.592(2)
_cell_angle_beta                 87.086(2)
_cell_angle_gamma                70.2140(10)
_cell_volume                     1362.36(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3725
_cell_measurement_theta_min      2.522
_cell_measurement_theta_max      28.04

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             794
_exptl_absorpt_coefficient_mu    3.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3646
_exptl_absorpt_correction_T_max  0.4507
_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            6674
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4680
_reflns_number_gt                3607
_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)+(0.0128P)²+4.5958P] 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_number_reflns         4680
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.29008(5) 0.80352(5) 0.31458(3) 0.03260(13) Uani 1 1 d . . .
Ru2 Ru 0.41639(5) 0.74474(5) 0.14272(3) 0.03780(14) Uani 1 1 d . . .
Ru3 Ru 0.17338(6) 0.66115(5) 0.20882(4) 0.04700(15) Uani 1 1 d . . .
Br1 Br 0.58231(9) 0.73952(8) 0.48529(5) 0.0644(2) Uani 1 1 d . . .
N1 N 0.4477(5) 0.9147(4) 0.3361(3) 0.0313(10) Uani 1 1 d . . .
O1 O 0.2741(4) 0.9283(4) 0.1944(2) 0.0340(9) Uani 1 1 d . . .
O2 O 0.3122(6) 0.5967(5) 0.4731(4) 0.0764(16) Uani 1 1 d . . .
O3 O -0.0046(5) 0.9600(5) 0.4041(4) 0.0709(15) Uani 1 1 d . . .
O4 O 0.7249(6) 0.7879(7) 0.1203(4) 0.0907(19) Uani 1 1 d . . .
O5 O 0.2927(6) 0.8333(5) -0.0511(3) 0.0730(15) Uani 1 1 d . . .
O6 O 0.5655(7) 0.4553(6) 0.1008(4) 0.091(2) Uani 1 1 d . . .
O7 O -0.0179(6) 0.9314(6) 0.1108(5) 0.103(2) Uani 1 1 d . . .
O8 O 0.4084(7) 0.4082(5) 0.3023(4) 0.0865(18) Uani 1 1 d . . .
O9 O -0.0848(8) 0.6518(7) 0.3421(6) 0.135(3) Uani 1 1 d . . .
O10 O 0.1349(10) 0.4999(8) 0.0542(6) 0.147(3) Uani 1 1 d . . .
C1 C 0.5603(6) 0.8849(6) 0.3968(4) 0.0411(14) Uani 1 1 d . . .
C2 C 0.6647(7) 0.9508(7) 0.3947(5) 0.0557(18) Uani 1 1 d . . .
H2 H 0.7402 0.9270 0.4380 0.067 Uiso 1 1 calc R . .
C3 C 0.6545(7) 1.0521(7) 0.3272(5) 0.062(2) Uani 1 1 d . . .
H3 H 0.7232 1.0984 0.3239 0.074 Uiso 1 1 calc R . .
C4 C 0.5421(7) 1.0844(6) 0.2650(5) 0.0506(17) Uani 1 1 d . . .
H4 H 0.5342 1.1530 0.2188 0.061 Uiso 1 1 calc R . .
C5 C 0.4401(6) 1.0155(5) 0.2702(4) 0.0349(13) Uani 1 1 d . . .
C6 C 0.3076(7) 1.0499(6) 0.2042(4) 0.0395(14) Uani 1 1 d . . .
C7 C 0.1642(7) 1.1517(6) 0.2453(4) 0.0419(15) Uani 1 1 d . . .
C8 C 0.1627(7) 1.2065(6) 0.3270(5) 0.0494(16) Uani 1 1 d . . .
H8 H 0.2514 1.1838 0.3596 0.059 Uiso 1 1 calc R . .
C9 C 0.0288(9) 1.2960(8) 0.3612(5) 0.069(2) Uani 1 1 d . . .
H9 H 0.0294 1.3314 0.4169 0.083 Uiso 1 1 calc R . .
C10 C -0.1018(9) 1.3321(8) 0.3151(7) 0.077(2) Uani 1 1 d . . .
H10 H -0.1903 1.3922 0.3384 0.093 Uiso 1 1 calc R . .
C11 C -0.1015(8) 1.2779(8) 0.2322(6) 0.077(2) Uani 1 1 d . . .
H11 H -0.1902 1.3023 0.1994 0.092 Uiso 1 1 calc R . .
C12 C 0.0292(8) 1.1886(7) 0.1987(5) 0.060(2) Uani 1 1 d . . .
H12 H 0.0275 1.1520 0.1437 0.072 Uiso 1 1 calc R . .
C13 C 0.3426(8) 1.1072(7) 0.1087(4) 0.0560(18) Uani 1 1 d . . .
H13A H 0.4360 1.0474 0.0853 0.084 Uiso 1 1 calc R . .
H13B H 0.3513 1.1944 0.1130 0.084 Uiso 1 1 calc R . .
H13C H 0.2623 1.1155 0.0681 0.084 Uiso 1 1 calc R . .
C14 C 0.3088(7) 0.6744(7) 0.4125(5) 0.0479(16) Uani 1 1 d . . .
C15 C 0.1082(7) 0.9033(6) 0.3705(4) 0.0441(15) Uani 1 1 d . . .
C16 C 0.6062(8) 0.7815(7) 0.1291(4) 0.0554(18) Uani 1 1 d . . .
C17 C 0.3392(7) 0.7974(6) 0.0202(5) 0.0471(16) Uani 1 1 d . . .
C18 C 0.5091(8) 0.5643(8) 0.1164(5) 0.0560(18) Uani 1 1 d . . .
C19 C 0.0528(8) 0.8357(8) 0.1480(6) 0.064(2) Uani 1 1 d . . .
C20 C 0.3223(9) 0.5031(7) 0.2692(5) 0.0603(19) Uani 1 1 d . . .
C21 C 0.0115(10) 0.6520(8) 0.2927(7) 0.078(3) Uani 1 1 d . . .
C22 C 0.1468(9) 0.5611(9) 0.1116(7) 0.083(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 C14 1.856(6) . ?
Ru1 C15 1.872(7) . ?
Ru1 O1 2.077(3) . ?
Ru1 N1 2.229(4) . ?
Ru1 Ru3 2.7557(7) . ?
Ru1 Ru2 2.7630(7) . ?
Ru2 C18 1.875(7) . ?
Ru2 C17 1.933(7) . ?
Ru2 C16 1.947(7) . ?
Ru2 O1 2.130(4) . ?
Ru2 Ru3 2.8129(7) . ?
Ru3 C22 1.926(9) . ?
Ru3 C21 1.929(10) . ?
Ru3 C20 1.947(8) . ?
Ru3 C19 1.963(8) . ?
Br1 C1 1.875(6) . ?
N1 C1 1.351(7) . ?
N1 C5 1.354(7) . ?
O1 C6 1.443(7) . ?
O2 C14 1.145(7) . ?
O3 C15 1.139(7) . ?
O4 C16 1.141(8) . ?
O5 C17 1.134(7) . ?
O6 C18 1.132(8) . ?
O7 C19 1.113(8) . ?
O8 C20 1.138(8) . ?
O9 C21 1.131(9) . ?
O10 C22 1.140(10) . ?
C1 C2 1.380(8) . ?
C2 C3 1.368(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.540(8) . ?
C6 C13 1.537(8) . ?
C6 C7 1.547(8) . ?
C7 C8 1.375(8) . ?
C7 C12 1.390(8) . ?
C8 C9 1.396(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.352(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
C14 Ru1 C15 86.5(3) . . ?
C14 Ru1 O1 172.8(2) . . ?
C15 Ru1 O1 98.0(2) . . ?
C14 Ru1 N1 107.9(2) . . ?
C15 Ru1 N1 104.3(2) . . ?
O1 Ru1 N1 76.57(15) . . ?
C14 Ru1 Ru3 90.6(2) . . ?
C15 Ru1 Ru3 97.59(19) . . ?
O1 Ru1 Ru3 83.25(10) . . ?
N1 Ru1 Ru3 151.92(11) . . ?
C14 Ru1 Ru2 123.7(2) . . ?
C15 Ru1 Ru2 140.58(19) . . ?
O1 Ru1 Ru2 49.77(10) . . ?
N1 Ru1 Ru2 90.67(11) . . ?
Ru3 Ru1 Ru2 61.289(19) . . ?
C18 Ru2 C17 92.1(3) . . ?
C18 Ru2 C16 92.6(3) . . ?
C17 Ru2 C16 100.9(3) . . ?
C18 Ru2 O1 165.2(2) . . ?
C17 Ru2 O1 93.3(2) . . ?
C16 Ru2 O1 100.0(2) . . ?
C18 Ru2 Ru1 119.9(2) . . ?
C17 Ru2 Ru1 133.17(18) . . ?
C16 Ru2 Ru1 110.0(2) . . ?
O1 Ru2 Ru1 48.13(9) . . ?
C18 Ru2 Ru3 84.9(2) . . ?
C17 Ru2 Ru3 94.4(2) . . ?
C16 Ru2 Ru3 164.61(19) . . ?
O1 Ru2 Ru3 80.95(10) . . ?
Ru1 Ru2 Ru3 59.228(18) . . ?
C22 Ru3 C21 101.4(4) . . ?
C22 Ru3 C20 92.8(3) . . ?
C21 Ru3 C20 93.8(3) . . ?
C22 Ru3 C19 93.1(3) . . ?
C21 Ru3 C19 93.6(3) . . ?
C20 Ru3 C19 169.3(3) . . ?
C22 Ru3 Ru1 162.0(3) . . ?
C21 Ru3 Ru1 96.6(3) . . ?
C20 Ru3 Ru1 84.3(2) . . ?
C19 Ru3 Ru1 87.3(2) . . ?
C22 Ru3 Ru2 102.7(3) . . ?
C21 Ru3 Ru2 155.8(2) . . ?
C20 Ru3 Ru2 87.3(2) . . ?
C19 Ru3 Ru2 82.8(2) . . ?
Ru1 Ru3 Ru2 59.484(17) . . ?
C1 N1 C5 116.6(5) . . ?
C1 N1 Ru1 129.5(4) . . ?
C5 N1 Ru1 113.3(3) . . ?
C6 O1 Ru1 114.5(3) . . ?
C6 O1 Ru2 128.7(3) . . ?
Ru1 O1 Ru2 82.09(12) . . ?
N1 C1 C2 123.8(6) . . ?
N1 C1 Br1 118.2(4) . . ?
C2 C1 Br1 117.9(5) . . ?
C3 C2 C1 118.3(6) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 115.2(5) . . ?
C4 C5 C6 122.9(5) . . ?
O1 C6 C13 108.6(5) . . ?
O1 C6 C5 108.5(4) . . ?
C13 C6 C5 112.9(5) . . ?
O1 C6 C7 107.1(4) . . ?
C13 C6 C7 109.6(5) . . ?
C5 C6 C7 110.0(5) . . ?
C8 C7 C12 117.9(6) . . ?
C8 C7 C6 123.2(5) . . ?
C12 C7 C6 118.9(6) . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 118.8(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 121.4(7) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 Ru1 176.4(6) . . ?
O3 C15 Ru1 177.3(6) . . ?
O4 C16 Ru2 172.3(7) . . ?
O5 C17 Ru2 177.4(6) . . ?
O6 C18 Ru2 179.7(7) . . ?
O7 C19 Ru3 176.7(7) . . ?
O8 C20 Ru3 177.6(7) . . ?
O9 C21 Ru3 177.4(7) . . ?
O10 C22 Ru3 178.2(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
C14 Ru1 Ru2 C18 7.0(3) . . . . ?
C15 Ru1 Ru2 C18 -127.0(4) . . . . ?
O1 Ru1 Ru2 C18 -169.2(3) . . . . ?
N1 Ru1 Ru2 C18 119.1(3) . . . . ?
Ru3 Ru1 Ru2 C18 -62.5(2) . . . . ?
C14 Ru1 Ru2 C17 133.5(4) . . . . ?
C15 Ru1 Ru2 C17 -0.5(4) . . . . ?
O1 Ru1 Ru2 C17 -42.6(3) . . . . ?
N1 Ru1 Ru2 C17 -114.3(3) . . . . ?
Ru3 Ru1 Ru2 C17 64.1(3) . . . . ?
C14 Ru1 Ru2 C16 -98.3(3) . . . . ?
C15 Ru1 Ru2 C16 127.6(4) . . . . ?
O1 Ru1 Ru2 C16 85.5(3) . . . . ?
N1 Ru1 Ru2 C16 13.8(2) . . . . ?
Ru3 Ru1 Ru2 C16 -167.8(2) . . . . ?
C14 Ru1 Ru2 O1 176.2(3) . . . . ?
C15 Ru1 Ru2 O1 42.2(3) . . . . ?
N1 Ru1 Ru2 O1 -71.69(17) . . . . ?
Ru3 Ru1 Ru2 O1 106.73(13) . . . . ?
C14 Ru1 Ru2 Ru3 69.4(2) . . . . ?
C15 Ru1 Ru2 Ru3 -64.6(3) . . . . ?
O1 Ru1 Ru2 Ru3 -106.73(13) . . . . ?
N1 Ru1 Ru2 Ru3 -178.42(11) . . . . ?
C14 Ru1 Ru3 C22 -120.1(9) . . . . ?
C15 Ru1 Ru3 C22 153.4(9) . . . . ?
O1 Ru1 Ru3 C22 56.1(8) . . . . ?
N1 Ru1 Ru3 C22 12.1(9) . . . . ?
Ru2 Ru1 Ru3 C22 8.7(8) . . . . ?
C14 Ru1 Ru3 C21 54.6(3) . . . . ?
C15 Ru1 Ru3 C21 -31.9(3) . . . . ?
O1 Ru1 Ru3 C21 -129.1(3) . . . . ?
N1 Ru1 Ru3 C21 -173.2(3) . . . . ?
Ru2 Ru1 Ru3 C21 -176.5(3) . . . . ?
C14 Ru1 Ru3 C20 -38.6(3) . . . . ?
C15 Ru1 Ru3 C20 -125.1(3) . . . . ?
O1 Ru1 Ru3 C20 137.7(2) . . . . ?
N1 Ru1 Ru3 C20 93.6(3) . . . . ?
Ru2 Ru1 Ru3 C20 90.2(2) . . . . ?
C14 Ru1 Ru3 C19 148.0(3) . . . . ?
C15 Ru1 Ru3 C19 61.5(3) . . . . ?
O1 Ru1 Ru3 C19 -35.8(3) . . . . ?
N1 Ru1 Ru3 C19 -79.8(3) . . . . ?
Ru2 Ru1 Ru3 C19 -83.2(2) . . . . ?
C14 Ru1 Ru3 Ru2 -128.8(2) . . . . ?
C15 Ru1 Ru3 Ru2 144.65(19) . . . . ?
O1 Ru1 Ru3 Ru2 47.42(10) . . . . ?
N1 Ru1 Ru3 Ru2 3.4(2) . . . . ?
C18 Ru2 Ru3 C22 -47.8(3) . . . . ?
C17 Ru2 Ru3 C22 43.9(3) . . . . ?
C16 Ru2 Ru3 C22 -128.8(8) . . . . ?
O1 Ru2 Ru3 C22 136.5(3) . . . . ?
Ru1 Ru2 Ru3 C22 -177.2(3) . . . . ?
C18 Ru2 Ru3 C21 137.9(7) . . . . ?
C17 Ru2 Ru3 C21 -130.4(7) . . . . ?
C16 Ru2 Ru3 C21 56.9(10) . . . . ?
O1 Ru2 Ru3 C21 -37.8(6) . . . . ?
Ru1 Ru2 Ru3 C21 8.4(6) . . . . ?
C18 Ru2 Ru3 C20 44.5(3) . . . . ?
C17 Ru2 Ru3 C20 136.2(3) . . . . ?
C16 Ru2 Ru3 C20 -36.5(8) . . . . ?
O1 Ru2 Ru3 C20 -131.2(2) . . . . ?
Ru1 Ru2 Ru3 C20 -85.0(2) . . . . ?
C18 Ru2 Ru3 C19 -139.4(3) . . . . ?
C17 Ru2 Ru3 C19 -47.7(3) . . . . ?
C16 Ru2 Ru3 C19 139.6(8) . . . . ?
O1 Ru2 Ru3 C19 44.9(3) . . . . ?
Ru1 Ru2 Ru3 C19 91.1(2) . . . . ?
C18 Ru2 Ru3 Ru1 129.5(2) . . . . ?
C17 Ru2 Ru3 Ru1 -138.86(18) . . . . ?
C16 Ru2 Ru3 Ru1 48.5(8) . . . . ?
O1 Ru2 Ru3 Ru1 -46.23(10) . . . . ?
C14 Ru1 N1 C1 12.0(5) . . . . ?
C15 Ru1 N1 C1 102.9(5) . . . . ?
O1 Ru1 N1 C1 -162.1(5) . . . . ?
Ru3 Ru1 N1 C1 -116.9(5) . . . . ?
Ru2 Ru1 N1 C1 -113.9(5) . . . . ?
C14 Ru1 N1 C5 -177.7(4) . . . . ?
C15 Ru1 N1 C5 -86.8(4) . . . . ?
O1 Ru1 N1 C5 8.2(4) . . . . ?
Ru3 Ru1 N1 C5 53.4(5) . . . . ?
Ru2 Ru1 N1 C5 56.4(4) . . . . ?
C14 Ru1 O1 C6 -155.3(17) . . . . ?
C15 Ru1 O1 C6 76.4(4) . . . . ?
N1 Ru1 O1 C6 -26.5(3) . . . . ?
Ru3 Ru1 O1 C6 173.2(3) . . . . ?
Ru2 Ru1 O1 C6 -129.0(4) . . . . ?
C14 Ru1 O1 Ru2 -26.2(18) . . . . ?
C15 Ru1 O1 Ru2 -154.5(2) . . . . ?
N1 Ru1 O1 Ru2 102.58(15) . . . . ?
Ru3 Ru1 O1 Ru2 -57.76(8) . . . . ?
C18 Ru2 O1 C6 154.6(9) . . . . ?
C17 Ru2 O1 C6 -94.5(4) . . . . ?
C16 Ru2 O1 C6 7.1(4) . . . . ?
Ru1 Ru2 O1 C6 115.1(4) . . . . ?
Ru3 Ru2 O1 C6 171.6(4) . . . . ?
C18 Ru2 O1 Ru1 39.4(9) . . . . ?
C17 Ru2 O1 Ru1 150.3(2) . . . . ?
C16 Ru2 O1 Ru1 -108.0(2) . . . . ?
Ru3 Ru2 O1 Ru1 56.43(8) . . . . ?
C5 N1 C1 C2 0.0(9) . . . . ?
Ru1 N1 C1 C2 170.1(5) . . . . ?
C5 N1 C1 Br1 -176.6(4) . . . . ?
Ru1 N1 C1 Br1 -6.6(7) . . . . ?
N1 C1 C2 C3 -0.2(10) . . . . ?
Br1 C1 C2 C3 176.5(5) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C1 N1 C5 C4 0.2(8) . . . . ?
Ru1 N1 C5 C4 -171.5(5) . . . . ?
C1 N1 C5 C6 -178.1(5) . . . . ?
Ru1 N1 C5 C6 10.2(6) . . . . ?
C3 C4 C5 N1 -0.2(10) . . . . ?
C3 C4 C5 C6 177.9(6) . . . . ?
Ru1 O1 C6 C13 161.7(4) . . . . ?
Ru2 O1 C6 C13 61.8(6) . . . . ?
Ru1 O1 C6 C5 38.6(5) . . . . ?
Ru2 O1 C6 C5 -61.2(6) . . . . ?
Ru1 O1 C6 C7 -80.1(4) . . . . ?
Ru2 O1 C6 C7 -179.9(3) . . . . ?
N1 C5 C6 O1 -31.2(7) . . . . ?
C4 C5 C6 O1 150.5(6) . . . . ?
N1 C5 C6 C13 -151.5(5) . . . . ?
C4 C5 C6 C13 30.2(8) . . . . ?
N1 C5 C6 C7 85.7(6) . . . . ?
C4 C5 C6 C7 -92.5(7) . . . . ?
O1 C6 C7 C8 121.0(6) . . . . ?
C13 C6 C7 C8 -121.4(6) . . . . ?
C5 C6 C7 C8 3.2(8) . . . . ?
O1 C6 C7 C12 -58.0(7) . . . . ?
C13 C6 C7 C12 59.6(7) . . . . ?
C5 C6 C7 C12 -175.8(5) . . . . ?
C12 C7 C8 C9 0.2(10) . . . . ?
C6 C7 C8 C9 -178.8(6) . . . . ?
C7 C8 C9 C10 -0.7(12) . . . . ?
C8 C9 C10 C11 0.3(13) . . . . ?
C9 C10 C11 C12 0.5(13) . . . . ?
C10 C11 C12 C7 -1.0(12) . . . . ?
C8 C7 C12 C11 0.7(10) . . . . ?
C6 C7 C12 C11 179.7(6) . . . . ?
C15 Ru1 C14 O2 33(10) . . . . ?
O1 Ru1 C14 O2 -96(10) . . . . ?
N1 Ru1 C14 O2 137(10) . . . . ?
Ru3 Ru1 C14 O2 -65(10) . . . . ?
Ru2 Ru1 C14 O2 -120(10) . . . . ?
C14 Ru1 C15 O3 -63(13) . . . . ?
O1 Ru1 C15 O3 111(13) . . . . ?
N1 Ru1 C15 O3 -171(12) . . . . ?
Ru3 Ru1 C15 O3 27(13) . . . . ?
Ru2 Ru1 C15 O3 80(13) . . . . ?
C18 Ru2 C16 O4 -7(5) . . . . ?
C17 Ru2 C16 O4 -100(5) . . . . ?
O1 Ru2 C16 O4 165(4) . . . . ?
Ru1 Ru2 C16 O4 116(4) . . . . ?
Ru3 Ru2 C16 O4 73(5) . . . . ?
C18 Ru2 C17 O5 -166(14) . . . . ?
C16 Ru2 C17 O5 -73(14) . . . . ?
O1 Ru2 C17 O5 28(14) . . . . ?
Ru1 Ru2 C17 O5 58(14) . . . . ?
Ru3 Ru2 C17 O5 109(14) . . . . ?
C17 Ru2 C18 O6 165(100) . . . . ?
C16 Ru2 C18 O6 64(100) . . . . ?
O1 Ru2 C18 O6 -84(100) . . . . ?
Ru1 Ru2 C18 O6 -51(100) . . . . ?
Ru3 Ru2 C18 O6 -101(100) . . . . ?
C22 Ru3 C19 O7 13(14) . . . . ?
C21 Ru3 C19 O7 -89(14) . . . . ?
C20 Ru3 C19 O7 137(13) . . . . ?
Ru1 Ru3 C19 O7 175(14) . . . . ?
Ru2 Ru3 C19 O7 115(14) . . . . ?
C22 Ru3 C20 O8 -6(18) . . . . ?
C21 Ru3 C20 O8 95(18) . . . . ?
C19 Ru3 C20 O8 -130(17) . . . . ?
Ru1 Ru3 C20 O8 -169(18) . . . . ?
Ru2 Ru3 C20 O8 -109(18) . . . . ?
C22 Ru3 C21 O9 -133(21) . . . . ?
C20 Ru3 C21 O9 133(21) . . . . ?
C19 Ru3 C21 O9 -39(21) . . . . ?
Ru1 Ru3 C21 O9 48(21) . . . . ?
Ru2 Ru3 C21 O9 41(21) . . . . ?
C21 Ru3 C22 O10 -128(32) . . . . ?
C20 Ru3 C22 O10 -33(32) . . . . ?
C19 Ru3 C22 O10 138(32) . . . . ?
Ru1 Ru3 C22 O10 47(32) . . . . ?
Ru2 Ru3 C22 O10 55(32) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_2017-10-13-2
_database_code_depnum_ccdc_archive 'CCDC 1838366'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H11 Br N O10 Ru3'
_chemical_formula_weight         796.41

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)/c

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

_cell_length_a                   16.7385(10)
_cell_length_b                   10.0421(6)
_cell_length_c                   15.8393(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3690(10)
_cell_angle_gamma                90.00
_cell_volume                     2385.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          5.15
_exptl_crystal_size_mid          2.29
_exptl_crystal_size_min          1.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1516
_exptl_absorpt_coefficient_mu    3.604
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0195
_exptl_absorpt_correction_T_max  0.1188
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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            33491
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         28.33
_reflns_number_total             5897
_reflns_number_gt                5439
_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)+(0.0537P)²+1.2447P] 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_number_reflns         5897
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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 0.322151(11) 0.318842(17) 0.347933(12) 0.02482(6) Uani 1 1 d . . .
Ru2 Ru 0.144375(12) 0.255040(19) 0.279559(14) 0.03041(6) Uani 1 1 d . . .
Ru3 Ru 0.198938(14) 0.48545(2) 0.217562(15) 0.03477(7) Uani 1 1 d . . .
Br1 Br 0.46165(2) 0.26287(3) 0.59795(2) 0.04608(9) Uani 1 1 d . . .
C1 C 0.32917(16) 0.0195(2) 0.37556(17) 0.0295(5) Uani 1 1 d . . .
C7 C 0.34458(19) 0.0209(3) 0.22426(19) 0.0383(6) Uani 1 1 d . . .
H7A H 0.3798 0.1004 0.2310 0.046 Uiso 1 1 calc R . .
H7B H 0.3846 -0.0531 0.2538 0.046 Uiso 1 1 calc R . .
C5 C 0.41014(16) 0.1128(2) 0.52203(17) 0.0309(5) Uani 1 1 d . . .
C6 C 0.28057(15) 0.0416(2) 0.26978(16) 0.0279(4) Uani 1 1 d . . .
C12 C 0.36828(17) 0.4600(3) 0.43056(18) 0.0337(5) Uani 1 1 d . . .
C13 C 0.13095(18) 0.0999(3) 0.3456(2) 0.0389(6) Uani 1 1 d . . .
C11 C 0.41516(18) 0.3514(3) 0.31605(18) 0.0363(5) Uani 1 1 d . . .
C10 C 0.20588(18) -0.0572(3) 0.21371(19) 0.0373(5) Uani 1 1 d . . .
H10A H 0.2235 -0.1476 0.2357 0.045 Uiso 1 1 calc R . .
H10B H 0.1518 -0.0356 0.2189 0.045 Uiso 1 1 calc R . .
C4 C 0.4230(2) -0.0088(3) 0.5674(2) 0.0416(6) Uani 1 1 d . . .
H4 H 0.4543 -0.0149 0.6326 0.050 Uiso 1 1 calc R . .
C14 C 0.0474(2) 0.2221(4) 0.1557(2) 0.0514(8) Uani 1 1 d . . .
C8 C 0.2854(2) -0.0085(3) 0.1205(2) 0.0504(7) Uani 1 1 d . . .
H8A H 0.3085 -0.0836 0.0997 0.060 Uiso 1 1 calc R . .
H8B H 0.2826 0.0682 0.0821 0.060 Uiso 1 1 calc R . .
C9 C 0.1925(2) -0.0407(4) 0.1126(2) 0.0550(8) Uani 1 1 d . . .
H9A H 0.1511 0.0312 0.0815 0.066 Uiso 1 1 calc R . .
H9B H 0.1693 -0.1221 0.0770 0.066 Uiso 1 1 calc R . .
C19 C 0.1920(2) 0.5758(3) 0.3224(2) 0.0474(7) Uani 1 1 d . . .
C2 C 0.3416(2) -0.1059(3) 0.4166(2) 0.0411(6) Uani 1 1 d . . .
H2 H 0.3184 -0.1806 0.3789 0.049 Uiso 1 1 calc R . .
C3 C 0.3882(2) -0.1203(3) 0.5131(2) 0.0469(7) Uani 1 1 d . . .
H3 H 0.3959 -0.2040 0.5408 0.056 Uiso 1 1 calc R . .
C18 C 0.0905(2) 0.5695(4) 0.1284(3) 0.0569(8) Uani 1 1 d . . .
C16 C 0.2878(2) 0.5997(3) 0.2100(2) 0.0442(6) Uani 1 1 d . . .
C17 C 0.2020(2) 0.3625(3) 0.1235(2) 0.0519(7) Uani 1 1 d . . .
C15 C 0.0706(2) 0.3584(3) 0.3142(3) 0.0497(7) Uani 1 1 d . . .
N1 N 0.36436(12) 0.13007(19) 0.42903(13) 0.0264(4) Uani 1 1 d . . .
O3 O 0.39606(16) 0.5514(2) 0.47808(15) 0.0509(5) Uani 1 1 d . . .
O2 O 0.47202(16) 0.3798(3) 0.29892(18) 0.0631(7) Uani 1 1 d . . .
O4 O 0.1209(2) 0.0139(2) 0.3854(2) 0.0657(7) Uani 1 1 d . . .
O7 O 0.3416(2) 0.6625(3) 0.2054(2) 0.0684(7) Uani 1 1 d . . .
O6 O 0.02616(19) 0.4185(3) 0.3374(3) 0.0814(9) Uani 1 1 d . . .
O10 O 0.1874(2) 0.6324(3) 0.3818(2) 0.0721(7) Uani 1 1 d . . .
O5 O -0.0097(2) 0.2053(4) 0.0854(2) 0.0889(11) Uani 1 1 d . . .
O1 O 0.24727(11) 0.17416(15) 0.25083(11) 0.0278(3) Uani 1 1 d . . .
O8 O 0.2030(3) 0.2999(3) 0.06528(18) 0.0843(10) Uani 1 1 d . . .
O9 O 0.0288(2) 0.6228(4) 0.0774(3) 0.0979(12) 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 C12 1.849(3) . ?
Ru1 C11 1.867(3) . ?
Ru1 O1 2.0821(16) . ?
Ru1 N1 2.2219(19) . ?
Ru1 Ru3 2.7448(3) . ?
Ru1 Ru2 2.7524(3) . ?
Ru2 C15 1.871(3) . ?
Ru2 C14 1.940(3) . ?
Ru2 C13 1.944(3) . ?
Ru2 O1 2.1283(17) . ?
Ru2 Ru3 2.8194(3) . ?
Ru3 C16 1.923(3) . ?
Ru3 C18 1.930(3) . ?
Ru3 C19 1.941(3) . ?
Ru3 C17 1.953(4) . ?
Br1 C5 1.881(2) . ?
C1 N1 1.362(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.519(3) . ?
C7 C8 1.524(4) . ?
C7 C6 1.548(3) . ?
C5 N1 1.336(3) . ?
C5 C4 1.384(4) . ?
C6 O1 1.423(3) . ?
C6 C10 1.533(3) . ?
C12 O3 1.147(3) . ?
C13 O4 1.125(4) . ?
C11 O2 1.136(3) . ?
C10 C9 1.524(4) . ?
C4 C3 1.374(4) . ?
C14 O5 1.112(4) . ?
C8 C9 1.538(5) . ?
C19 O10 1.131(4) . ?
C2 C3 1.380(4) . ?
C18 O9 1.125(4) . ?
C16 O7 1.129(4) . ?
C17 O8 1.123(4) . ?
C15 O6 1.139(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Ru1 C11 85.46(11) . . ?
C12 Ru1 O1 169.33(9) . . ?
C11 Ru1 O1 102.90(9) . . ?
C12 Ru1 N1 108.61(9) . . ?
C11 Ru1 N1 102.52(10) . . ?
O1 Ru1 N1 76.36(7) . . ?
C12 Ru1 Ru3 90.19(8) . . ?
C11 Ru1 Ru3 97.34(9) . . ?
O1 Ru1 Ru3 82.24(4) . . ?
N1 Ru1 Ru3 153.48(5) . . ?
C12 Ru1 Ru2 119.70(8) . . ?
C11 Ru1 Ru2 145.11(8) . . ?
O1 Ru1 Ru2 49.91(5) . . ?
N1 Ru1 Ru2 92.26(5) . . ?
Ru3 Ru1 Ru2 61.712(8) . . ?
C15 Ru2 C14 91.52(15) . . ?
C15 Ru2 C13 92.16(13) . . ?
C14 Ru2 C13 99.35(13) . . ?
C15 Ru2 O1 167.42(11) . . ?
C14 Ru2 O1 96.42(12) . . ?
C13 Ru2 O1 96.15(9) . . ?
C15 Ru2 Ru1 119.61(10) . . ?
C14 Ru2 Ru1 135.27(10) . . ?
C13 Ru2 Ru1 109.75(8) . . ?
O1 Ru2 Ru1 48.45(4) . . ?
C15 Ru2 Ru3 90.28(10) . . ?
C14 Ru2 Ru3 92.45(10) . . ?
C13 Ru2 Ru3 167.87(8) . . ?
O1 Ru2 Ru3 79.66(4) . . ?
Ru1 Ru2 Ru3 59.012(7) . . ?
C16 Ru3 C18 101.29(14) . . ?
C16 Ru3 C19 96.66(13) . . ?
C18 Ru3 C19 91.54(15) . . ?
C16 Ru3 C17 92.71(14) . . ?
C18 Ru3 C17 93.06(16) . . ?
C19 Ru3 C17 168.55(13) . . ?
C16 Ru3 Ru1 93.83(9) . . ?
C18 Ru3 Ru1 164.87(11) . . ?
C19 Ru3 Ru1 87.24(9) . . ?
C17 Ru3 Ru1 85.58(9) . . ?
C16 Ru3 Ru2 152.88(9) . . ?
C18 Ru3 Ru2 105.60(11) . . ?
C19 Ru3 Ru2 86.21(9) . . ?
C17 Ru3 Ru2 82.46(9) . . ?
Ru1 Ru3 Ru2 59.276(8) . . ?
N1 C1 C2 121.0(2) . . ?
N1 C1 C6 116.0(2) . . ?
C2 C1 C6 123.0(2) . . ?
C8 C7 C6 106.0(2) . . ?
N1 C5 C4 124.6(2) . . ?
N1 C5 Br1 118.46(18) . . ?
C4 C5 Br1 116.98(19) . . ?
O1 C6 C1 109.71(18) . . ?
O1 C6 C10 109.94(19) . . ?
C1 C6 C10 116.4(2) . . ?
O1 C6 C7 108.34(19) . . ?
C1 C6 C7 110.6(2) . . ?
C10 C6 C7 101.44(19) . . ?
O3 C12 Ru1 176.7(2) . . ?
O4 C13 Ru2 176.7(3) . . ?
O2 C11 Ru1 175.3(3) . . ?
C9 C10 C6 103.9(2) . . ?
C3 C4 C5 118.0(3) . . ?
O5 C14 Ru2 178.1(4) . . ?
C7 C8 C9 106.1(2) . . ?
C10 C9 C8 105.4(2) . . ?
O10 C19 Ru3 177.7(3) . . ?
C3 C2 C1 120.4(3) . . ?
C4 C3 C2 118.8(3) . . ?
O9 C18 Ru3 177.5(4) . . ?
O7 C16 Ru3 177.4(3) . . ?
O8 C17 Ru3 174.7(3) . . ?
O6 C15 Ru2 177.9(3) . . ?
C5 N1 C1 117.3(2) . . ?
C5 N1 Ru1 128.87(16) . . ?
C1 N1 Ru1 113.43(15) . . ?
C6 O1 Ru1 116.50(13) . . ?
C6 O1 Ru2 126.18(14) . . ?
Ru1 O1 Ru2 81.64(6) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.845
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.203
####################################################################### 
# 
# 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_yxl-1
_database_code_depnum_ccdc_archive 'CCDC 1838365'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-08-13 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 H9 Br N O10 Ru3'
_chemical_formula_weight         770.37

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)/c

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

_cell_length_a                   8.9466(9)
_cell_length_b                   17.8612(19)
_cell_length_c                   14.6199(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.403(2)
_cell_angle_gamma                90.00
_cell_volume                     2321.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          4.40
_exptl_crystal_size_mid          3.93
_exptl_crystal_size_min          3.80
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_absorpt_coefficient_mu    3.698
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0218
_exptl_absorpt_correction_T_max  0.0250
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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            32584
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         28.39
_reflns_number_total             5765
_reflns_number_gt                5153
_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)+(0.0941P)²+1.9767P] 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_number_reflns         5765
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Ru3 Ru 0.66672(4) 0.837104(18) 0.86783(2) 0.04060(11) Uani 1 1 d . . .
Ru1 Ru 0.58390(3) 0.957982(17) 0.75692(2) 0.03362(11) Uani 1 1 d . . .
Ru2 Ru 0.84324(3) 0.881688(17) 0.73062(2) 0.03609(11) Uani 1 1 d . . .
Br1 Br 0.33076(7) 1.04658(4) 0.57450(4) 0.07310(19) Uani 1 1 d . . .
C10 C 0.4028(5) 0.9139(3) 0.7160(3) 0.0496(10) Uani 1 1 d . . .
C17 C 0.7806(5) 0.9128(3) 0.9426(3) 0.0500(10) Uani 1 1 d . . .
C11 C 0.9391(4) 0.9166(2) 0.6255(3) 0.0411(8) Uani 1 1 d . . .
C9 C 0.4831(5) 1.0072(3) 0.8443(3) 0.0524(10) Uani 1 1 d . . .
C5 C 0.7629(5) 1.0820(2) 0.6778(3) 0.0448(9) Uani 1 1 d . . .
C13 C 0.8257(6) 0.7842(3) 0.6824(4) 0.0557(11) Uani 1 1 d . . .
C16 C 0.5083(6) 0.8358(3) 0.9474(3) 0.0522(10) Uani 1 1 d . . .
O1 O 0.8086(3) 0.98617(16) 0.79308(19) 0.0384(5) Uani 1 1 d . . .
N1 N 0.6214(4) 1.05406(18) 0.6638(2) 0.0397(7) Uani 1 1 d . . .
C6 C 0.8547(5) 1.0584(2) 0.7674(3) 0.0454(9) Uani 1 1 d . . .
C12 C 1.0196(6) 0.8560(3) 0.8121(4) 0.0624(13) Uani 1 1 d . . .
O4 O 0.9960(4) 0.9300(2) 0.5627(2) 0.0597(8) Uani 1 1 d . . .
O6 O 0.8150(7) 0.7262(2) 0.6512(4) 0.0915(15) Uani 1 1 d . . .
O5 O 1.1218(5) 0.8399(4) 0.8599(4) 0.115(2) Uani 1 1 d . . .
O9 O 0.4173(5) 0.8342(3) 0.9938(3) 0.0872(15) Uani 1 1 d . . .
C1 C 0.5304(6) 1.0814(2) 0.5922(3) 0.0505(10) Uani 1 1 d . . .
C7 C 0.8178(6) 1.1134(3) 0.8421(4) 0.0605(12) Uani 1 1 d . . .
H7A H 0.8488 1.1629 0.8268 0.091 Uiso 1 1 calc R . .
H7B H 0.8700 1.0987 0.9003 0.091 Uiso 1 1 calc R . .
H7C H 0.7114 1.1131 0.8461 0.091 Uiso 1 1 calc R . .
C3 C 0.7193(9) 1.1590(3) 0.5440(5) 0.0788(19) Uani 1 1 d . . .
H3 H 0.7545 1.1925 0.5027 0.095 Uiso 1 1 calc R . .
C2 C 0.5727(8) 1.1341(3) 0.5313(4) 0.0680(15) Uani 1 1 d . . .
H2 H 0.5050 1.1522 0.4835 0.082 Uiso 1 1 calc R . .
C4 C 0.8127(7) 1.1338(3) 0.6184(4) 0.0674(14) Uani 1 1 d . . .
H4 H 0.9106 1.1519 0.6289 0.081 Uiso 1 1 calc R . .
C8 C 1.0255(5) 1.0584(3) 0.7626(5) 0.0662(14) Uani 1 1 d . . .
H8A H 1.0483 1.0281 0.7117 0.099 Uiso 1 1 calc R . .
H8B H 1.0757 1.0384 0.8187 0.099 Uiso 1 1 calc R . .
H8C H 1.0591 1.1087 0.7543 0.099 Uiso 1 1 calc R . .
C14 C 0.7935(7) 0.7583(3) 0.9211(4) 0.0629(13) Uani 1 1 d . . .
C15 C 0.5542(7) 0.7736(3) 0.7770(4) 0.0645(13) Uani 1 1 d . . .
O3 O 0.2921(4) 0.8837(3) 0.6910(3) 0.0798(12) Uani 1 1 d . . .
O2 O 0.4177(5) 1.0348(3) 0.8973(3) 0.0888(15) Uani 1 1 d . . .
O10 O 0.8484(5) 0.9526(3) 0.9905(3) 0.0785(13) Uani 1 1 d . . .
O7 O 0.8749(6) 0.7149(3) 0.9535(4) 0.0963(16) Uani 1 1 d . . .
O8 O 0.4886(7) 0.7356(3) 0.7258(4) 0.1036(18) 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
Ru3 C14 1.918(6) . ?
Ru3 C16 1.931(5) . ?
Ru3 C15 1.940(6) . ?
Ru3 C17 1.953(5) . ?
Ru3 Ru1 2.7517(5) . ?
Ru3 Ru2 2.8034(5) . ?
Ru1 C10 1.840(4) . ?
Ru1 C9 1.863(4) . ?
Ru1 O1 2.082(3) . ?
Ru1 N1 2.239(3) . ?
Ru1 Ru2 2.7545(4) . ?
Ru2 C13 1.879(5) . ?
Ru2 C12 1.923(5) . ?
Ru2 C11 1.945(4) . ?
Ru2 O1 2.116(3) . ?
Br1 C1 1.882(5) . ?
C10 O3 1.151(6) . ?
C17 O10 1.126(6) . ?
C11 O4 1.124(5) . ?
C9 O2 1.135(6) . ?
C5 N1 1.354(6) . ?
C5 C4 1.377(7) . ?
C5 C6 1.525(7) . ?
C13 O6 1.131(6) . ?
C16 O9 1.117(6) . ?
O1 C6 1.417(5) . ?
N1 C1 1.344(6) . ?
C6 C7 1.533(6) . ?
C6 C8 1.537(6) . ?
C12 O5 1.124(7) . ?
C1 C2 1.377(7) . ?
C3 C4 1.372(10) . ?
C3 C2 1.378(10) . ?
C14 O7 1.130(7) . ?
C15 O8 1.127(7) . ?

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
C14 Ru3 C16 100.8(2) . . ?
C14 Ru3 C15 95.0(3) . . ?
C16 Ru3 C15 92.6(2) . . ?
C14 Ru3 C17 91.9(2) . . ?
C16 Ru3 C17 92.50(19) . . ?
C15 Ru3 C17 170.5(2) . . ?
C14 Ru3 Ru1 157.43(16) . . ?
C16 Ru3 Ru1 101.35(16) . . ?
C15 Ru3 Ru1 88.30(18) . . ?
C17 Ru3 Ru1 82.86(14) . . ?
C14 Ru3 Ru2 98.28(16) . . ?
C16 Ru3 Ru2 160.76(16) . . ?
C15 Ru3 Ru2 88.11(16) . . ?
C17 Ru3 Ru2 84.44(13) . . ?
Ru1 Ru3 Ru2 59.443(11) . . ?
C10 Ru1 C9 87.0(2) . . ?
C10 Ru1 O1 167.41(17) . . ?
C9 Ru1 O1 103.84(16) . . ?
C10 Ru1 N1 108.44(18) . . ?
C9 Ru1 N1 99.92(19) . . ?
O1 Ru1 N1 76.30(12) . . ?
C10 Ru1 Ru3 91.47(16) . . ?
C9 Ru1 Ru3 94.88(17) . . ?
O1 Ru1 Ru3 81.44(8) . . ?
N1 Ru1 Ru3 155.63(9) . . ?
C10 Ru1 Ru2 117.90(15) . . ?
C9 Ru1 Ru2 143.94(15) . . ?
O1 Ru1 Ru2 49.52(7) . . ?
N1 Ru1 Ru2 96.23(8) . . ?
Ru3 Ru1 Ru2 61.213(11) . . ?
C13 Ru2 C12 92.3(3) . . ?
C13 Ru2 C11 91.5(2) . . ?
C12 Ru2 C11 99.34(19) . . ?
C13 Ru2 O1 165.80(17) . . ?
C12 Ru2 O1 95.3(2) . . ?
C11 Ru2 O1 99.03(15) . . ?
C13 Ru2 Ru1 118.33(17) . . ?
C12 Ru2 Ru1 132.61(17) . . ?
C11 Ru2 Ru1 113.84(12) . . ?
O1 Ru2 Ru1 48.47(7) . . ?
C13 Ru2 Ru3 88.56(15) . . ?
C12 Ru2 Ru3 88.73(15) . . ?
C11 Ru2 Ru3 171.91(12) . . ?
O1 Ru2 Ru3 79.64(7) . . ?
Ru1 Ru2 Ru3 59.344(12) . . ?
O3 C10 Ru1 177.3(5) . . ?
O10 C17 Ru3 175.0(5) . . ?
O4 C11 Ru2 173.6(4) . . ?
O2 C9 Ru1 177.2(5) . . ?
N1 C5 C4 121.0(5) . . ?
N1 C5 C6 115.6(3) . . ?
C4 C5 C6 123.1(5) . . ?
O6 C13 Ru2 178.2(5) . . ?
O9 C16 Ru3 179.1(6) . . ?
C6 O1 Ru1 117.0(2) . . ?
C6 O1 Ru2 128.8(2) . . ?
Ru1 O1 Ru2 82.01(10) . . ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Ru1 129.3(3) . . ?
C5 N1 Ru1 113.0(3) . . ?
O1 C6 C5 109.5(3) . . ?
O1 C6 C7 107.6(4) . . ?
C5 C6 C7 107.2(4) . . ?
O1 C6 C8 109.4(4) . . ?
C5 C6 C8 113.8(4) . . ?
C7 C6 C8 109.1(4) . . ?
O5 C12 Ru2 178.9(6) . . ?
N1 C1 C2 124.5(5) . . ?
N1 C1 Br1 118.0(3) . . ?
C2 C1 Br1 117.5(4) . . ?
C4 C3 C2 119.2(5) . . ?
C1 C2 C3 117.3(5) . . ?
C3 C4 C5 120.6(6) . . ?
O7 C14 Ru3 175.8(6) . . ?
O8 C15 Ru3 178.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.286
####################################################################### 
# 
# 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_170924c
_database_code_depnum_ccdc_archive 'CCDC 1576322'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H13 Br N O10 Ru3'
_chemical_formula_weight         810.43

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   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                   16.1512(14)
_cell_length_b                   10.1843(9)
_cell_length_c                   30.492(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1030(10)
_cell_angle_gamma                90.00
_cell_volume                     5014.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6086
_cell_measurement_theta_min      2.464
_cell_measurement_theta_max      28.261

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096
_exptl_absorpt_coefficient_mu    3.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3201
_exptl_absorpt_correction_T_max  0.5470
_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            12163
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4423
_reflns_number_gt                3774
_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)+(0.0262P)²+52.6327P] 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_number_reflns         4423
_refine_ls_number_parameters     316
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.159
_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 0.18987(3) 0.56633(6) 0.088944(17) 0.02460(15) Uani 1 1 d . . .
Ru3 Ru 0.12682(4) 0.73730(6) 0.149694(19) 0.03413(17) Uani 1 1 d . . .
Ru2 Ru 0.21246(4) 0.50988(6) 0.176720(18) 0.03101(17) Uani 1 1 d . . .
Br1 Br 0.36682(5) 0.50643(10) 0.01753(3) 0.0535(3) Uani 1 1 d . . .
N1 N 0.2509(3) 0.3786(6) 0.06923(18) 0.0280(13) Uani 1 1 d . . .
O1 O 0.1331(3) 0.4252(5) 0.12745(14) 0.0271(10) Uani 1 1 d . . .
O2 O 0.2784(3) 0.7943(6) 0.0490(2) 0.0531(16) Uani 1 1 d . . .
O3 O 0.0584(4) 0.6138(7) 0.0200(2) 0.0648(19) Uani 1 1 d . . .
O4 O 0.3205(5) 0.6804(7) 0.2348(2) 0.075(2) Uani 1 1 d . . .
O5 O 0.3380(5) 0.2858(8) 0.1879(3) 0.092(3) Uani 1 1 d . . .
O6 O 0.1003(5) 0.4630(9) 0.2551(2) 0.088(3) Uani 1 1 d . . .
O7 O -0.0276(4) 0.5618(7) 0.1579(3) 0.071(2) Uani 1 1 d . . .
O8 O 0.2927(4) 0.8854(7) 0.1508(2) 0.072(2) Uani 1 1 d . . .
O9 O 0.0821(6) 0.8962(10) 0.2312(3) 0.114(3) Uani 1 1 d . . .
O10 O 0.0462(4) 0.9000(7) 0.0765(2) 0.0669(19) Uani 1 1 d . . .
C1 C 0.3201(4) 0.3613(8) 0.0460(2) 0.0339(17) Uani 1 1 d . . .
C2 C 0.3596(5) 0.2424(10) 0.0413(3) 0.050(2) Uani 1 1 d . . .
H2 H 0.4076 0.2359 0.0251 0.060 Uiso 1 1 calc R . .
C3 C 0.3266(6) 0.1343(9) 0.0610(3) 0.058(3) Uani 1 1 d . . .
H3 H 0.3521 0.0528 0.0587 0.069 Uiso 1 1 calc R . .
C4 C 0.2542(5) 0.1484(9) 0.0844(3) 0.048(2) Uani 1 1 d . . .
H4 H 0.2298 0.0756 0.0972 0.058 Uiso 1 1 calc R . .
C5 C 0.2189(4) 0.2698(8) 0.0885(2) 0.0317(17) Uani 1 1 d . . .
C6 C 0.1356(4) 0.2927(7) 0.1113(2) 0.0323(17) Uani 1 1 d . . .
C7 C 0.0671(4) 0.2746(8) 0.0760(3) 0.0392(19) Uani 1 1 d . . .
H7A H 0.0739 0.3403 0.0534 0.047 Uiso 1 1 calc R . .
H7B H 0.0732 0.1889 0.0626 0.047 Uiso 1 1 calc R . .
C8 C -0.0201(5) 0.2862(10) 0.0943(3) 0.053(2) Uani 1 1 d . . .
H8A H -0.0296 0.3760 0.1035 0.063 Uiso 1 1 calc R . .
H8B H -0.0604 0.2654 0.0713 0.063 Uiso 1 1 calc R . .
C9 C -0.0323(5) 0.1951(10) 0.1327(3) 0.062(3) Uani 1 1 d . . .
H9A H -0.0863 0.2112 0.1450 0.075 Uiso 1 1 calc R . .
H9B H -0.0312 0.1049 0.1225 0.075 Uiso 1 1 calc R . .
C10 C 0.0332(5) 0.2132(9) 0.1679(3) 0.053(2) Uani 1 1 d . . .
H10A H 0.0253 0.1491 0.1910 0.064 Uiso 1 1 calc R . .
H10B H 0.0283 0.3001 0.1806 0.064 Uiso 1 1 calc R . .
C11 C 0.1194(5) 0.1967(7) 0.1490(3) 0.0415(19) Uani 1 1 d U . .
H11A H 0.1254 0.1075 0.1383 0.050 Uiso 1 1 calc R . .
H11B H 0.1606 0.2105 0.1721 0.050 Uiso 1 1 calc R . .
C12 C 0.2456(4) 0.7036(8) 0.0636(2) 0.0370(18) Uani 1 1 d . . .
C13 C 0.1080(5) 0.5918(8) 0.0457(2) 0.0364(18) Uani 1 1 d . . .
C14 C 0.2792(6) 0.6170(9) 0.2123(3) 0.050(2) Uani 1 1 d . . .
C15 C 0.2888(6) 0.3627(9) 0.1828(3) 0.048(2) Uani 1 1 d . . .
C16 C 0.1399(6) 0.4776(9) 0.2261(3) 0.050(2) Uani 1 1 d . . .
C17 C 0.0307(6) 0.6196(8) 0.1539(3) 0.042(2) Uani 1 1 d . . .
C18 C 0.2328(6) 0.8266(9) 0.1498(3) 0.048(2) Uani 1 1 d . . .
C19 C 0.0984(6) 0.8332(10) 0.2011(3) 0.058(3) Uani 1 1 d . . .
C20 C 0.0757(5) 0.8432(8) 0.1040(3) 0.0422(19) 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 C12 1.841(8) . ?
Ru1 C13 1.867(8) . ?
Ru1 O1 2.080(5) . ?
Ru1 N1 2.239(6) . ?
Ru1 Ru3 2.7518(8) . ?
Ru1 Ru2 2.7549(8) . ?
Ru3 C19 1.911(9) . ?
Ru3 C20 1.935(9) . ?
Ru3 C18 1.938(10) . ?
Ru3 C17 1.967(10) . ?
Ru3 Ru2 2.8130(9) . ?
Ru2 C14 1.867(9) . ?
Ru2 C15 1.948(9) . ?
Ru2 C16 1.954(9) . ?
Ru2 O1 2.137(4) . ?
Br1 C1 1.880(8) . ?
N1 C1 1.345(9) . ?
N1 C5 1.361(9) . ?
O1 C6 1.437(9) . ?
O2 C12 1.157(9) . ?
O3 C13 1.132(9) . ?
O4 C14 1.146(10) . ?
O5 C15 1.124(10) . ?
O6 C16 1.111(10) . ?
O7 C17 1.119(10) . ?
O8 C18 1.138(10) . ?
O9 C19 1.153(11) . ?
O10 C20 1.117(9) . ?
C1 C2 1.377(11) . ?
C2 C3 1.367(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.544(9) . ?
C6 C11 1.534(10) . ?
C6 C7 1.539(10) . ?
C7 C8 1.528(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.510(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.504(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.526(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Ru1 C13 86.7(3) . . ?
C12 Ru1 O1 170.5(3) . . ?
C13 Ru1 O1 100.4(3) . . ?
C12 Ru1 N1 108.3(3) . . ?
C13 Ru1 N1 103.8(3) . . ?
O1 Ru1 N1 76.25(19) . . ?
C12 Ru1 Ru3 89.6(2) . . ?
C13 Ru1 Ru3 97.0(2) . . ?
O1 Ru1 Ru3 83.37(13) . . ?
N1 Ru1 Ru3 153.09(14) . . ?
C12 Ru1 Ru2 120.7(2) . . ?
C13 Ru1 Ru2 142.5(2) . . ?
O1 Ru1 Ru2 50.12(12) . . ?
N1 Ru1 Ru2 91.82(14) . . ?
Ru3 Ru1 Ru2 61.44(2) . . ?
C19 Ru3 C20 101.6(4) . . ?
C19 Ru3 C18 89.1(4) . . ?
C20 Ru3 C18 96.0(3) . . ?
C19 Ru3 C17 93.1(4) . . ?
C20 Ru3 C17 93.5(3) . . ?
C18 Ru3 C17 169.6(3) . . ?
C19 Ru3 Ru1 166.8(3) . . ?
C20 Ru3 Ru1 91.5(2) . . ?
C18 Ru3 Ru1 87.7(3) . . ?
C17 Ru3 Ru1 87.8(2) . . ?
C19 Ru3 Ru2 107.7(3) . . ?
C20 Ru3 Ru2 150.5(2) . . ?
C18 Ru3 Ru2 87.5(2) . . ?
C17 Ru3 Ru2 82.2(2) . . ?
Ru1 Ru3 Ru2 59.33(2) . . ?
C14 Ru2 C15 92.1(4) . . ?
C14 Ru2 C16 89.9(4) . . ?
C15 Ru2 C16 100.7(4) . . ?
C14 Ru2 O1 167.4(3) . . ?
C15 Ru2 O1 97.3(3) . . ?
C16 Ru2 O1 96.5(3) . . ?
C14 Ru2 Ru1 120.5(3) . . ?
C15 Ru2 Ru1 109.0(2) . . ?
C16 Ru2 Ru1 135.6(3) . . ?
O1 Ru2 Ru1 48.31(12) . . ?
C14 Ru2 Ru3 88.0(3) . . ?
C15 Ru2 Ru3 165.6(3) . . ?
C16 Ru2 Ru3 93.8(3) . . ?
O1 Ru2 Ru3 80.88(12) . . ?
Ru1 Ru2 Ru3 59.23(2) . . ?
C1 N1 C5 116.5(6) . . ?
C1 N1 Ru1 128.9(5) . . ?
C5 N1 Ru1 114.0(4) . . ?
C6 O1 Ru1 116.1(4) . . ?
C6 O1 Ru2 126.8(4) . . ?
Ru1 O1 Ru2 81.57(16) . . ?
N1 C1 C2 124.1(8) . . ?
N1 C1 Br1 119.0(6) . . ?
C2 C1 Br1 116.9(6) . . ?
C3 C2 C1 118.5(7) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.2(7) . . ?
N1 C5 C6 114.4(6) . . ?
C4 C5 C6 123.1(7) . . ?
O1 C6 C11 109.6(6) . . ?
O1 C6 C7 109.1(6) . . ?
C11 C6 C7 108.4(6) . . ?
O1 C6 C5 109.0(6) . . ?
C11 C6 C5 113.8(6) . . ?
C7 C6 C5 106.8(6) . . ?
C8 C7 C6 113.1(6) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 111.7(7) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.2(7) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 110.5(7) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C6 112.5(7) . . ?
C10 C11 H11A 109.1 . . ?
C6 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 Ru1 176.5(7) . . ?
O3 C13 Ru1 176.5(7) . . ?
O4 C14 Ru2 178.5(8) . . ?
O5 C15 Ru2 173.6(8) . . ?
O6 C16 Ru2 177.2(9) . . ?
O7 C17 Ru3 173.9(7) . . ?
O8 C18 Ru3 176.0(8) . . ?
O9 C19 Ru3 176.9(10) . . ?
O10 C20 Ru3 177.2(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
C12 Ru1 Ru3 C19 -113.6(14) . . . . ?
C13 Ru1 Ru3 C19 159.7(14) . . . . ?
O1 Ru1 Ru3 C19 60.0(14) . . . . ?
N1 Ru1 Ru3 C19 19.3(14) . . . . ?
Ru2 Ru1 Ru3 C19 12.2(14) . . . . ?
C12 Ru1 Ru3 C20 58.6(3) . . . . ?
C13 Ru1 Ru3 C20 -28.0(3) . . . . ?
O1 Ru1 Ru3 C20 -127.8(3) . . . . ?
N1 Ru1 Ru3 C20 -168.5(4) . . . . ?
Ru2 Ru1 Ru3 C20 -175.6(2) . . . . ?
C12 Ru1 Ru3 C18 -37.3(3) . . . . ?
C13 Ru1 Ru3 C18 -124.0(3) . . . . ?
O1 Ru1 Ru3 C18 136.3(3) . . . . ?
N1 Ru1 Ru3 C18 95.5(4) . . . . ?
Ru2 Ru1 Ru3 C18 88.5(2) . . . . ?
C12 Ru1 Ru3 C17 152.0(3) . . . . ?
C13 Ru1 Ru3 C17 65.4(3) . . . . ?
O1 Ru1 Ru3 C17 -34.4(3) . . . . ?
N1 Ru1 Ru3 C17 -75.1(4) . . . . ?
Ru2 Ru1 Ru3 C17 -82.2(2) . . . . ?
C12 Ru1 Ru3 Ru2 -125.8(2) . . . . ?
C13 Ru1 Ru3 Ru2 147.5(2) . . . . ?
O1 Ru1 Ru3 Ru2 47.81(12) . . . . ?
N1 Ru1 Ru3 Ru2 7.1(3) . . . . ?
C12 Ru1 Ru2 C14 4.0(4) . . . . ?
C13 Ru1 Ru2 C14 -127.6(5) . . . . ?
O1 Ru1 Ru2 C14 -173.0(3) . . . . ?
N1 Ru1 Ru2 C14 116.7(3) . . . . ?
Ru3 Ru1 Ru2 C14 -66.5(3) . . . . ?
C12 Ru1 Ru2 C15 -100.3(4) . . . . ?
C13 Ru1 Ru2 C15 128.1(5) . . . . ?
O1 Ru1 Ru2 C15 82.7(3) . . . . ?
N1 Ru1 Ru2 C15 12.4(3) . . . . ?
Ru3 Ru1 Ru2 C15 -170.8(3) . . . . ?
C12 Ru1 Ru2 C16 130.7(5) . . . . ?
C13 Ru1 Ru2 C16 -1.0(6) . . . . ?
O1 Ru1 Ru2 C16 -46.3(4) . . . . ?
N1 Ru1 Ru2 C16 -116.7(4) . . . . ?
Ru3 Ru1 Ru2 C16 60.1(4) . . . . ?
C12 Ru1 Ru2 O1 177.0(3) . . . . ?
C13 Ru1 Ru2 O1 45.4(4) . . . . ?
N1 Ru1 Ru2 O1 -70.3(2) . . . . ?
Ru3 Ru1 Ru2 O1 106.47(16) . . . . ?
C12 Ru1 Ru2 Ru3 70.6(3) . . . . ?
C13 Ru1 Ru2 Ru3 -61.1(4) . . . . ?
O1 Ru1 Ru2 Ru3 -106.47(16) . . . . ?
N1 Ru1 Ru2 Ru3 -176.80(15) . . . . ?
C19 Ru3 Ru2 C14 -49.4(4) . . . . ?
C20 Ru3 Ru2 C14 136.7(6) . . . . ?
C18 Ru3 Ru2 C14 38.9(4) . . . . ?
C17 Ru3 Ru2 C14 -140.2(4) . . . . ?
Ru1 Ru3 Ru2 C14 127.7(3) . . . . ?
C19 Ru3 Ru2 C15 -139.9(10) . . . . ?
C20 Ru3 Ru2 C15 46.2(11) . . . . ?
C18 Ru3 Ru2 C15 -51.6(10) . . . . ?
C17 Ru3 Ru2 C15 129.3(10) . . . . ?
Ru1 Ru3 Ru2 C15 37.2(10) . . . . ?
C19 Ru3 Ru2 C16 40.4(4) . . . . ?
C20 Ru3 Ru2 C16 -133.5(6) . . . . ?
C18 Ru3 Ru2 C16 128.7(4) . . . . ?
C17 Ru3 Ru2 C16 -50.4(4) . . . . ?
Ru1 Ru3 Ru2 C16 -142.5(3) . . . . ?
C19 Ru3 Ru2 O1 136.4(3) . . . . ?
C20 Ru3 Ru2 O1 -37.5(5) . . . . ?
C18 Ru3 Ru2 O1 -135.3(3) . . . . ?
C17 Ru3 Ru2 O1 45.6(3) . . . . ?
Ru1 Ru3 Ru2 O1 -46.49(12) . . . . ?
C19 Ru3 Ru2 Ru1 -177.1(3) . . . . ?
C20 Ru3 Ru2 Ru1 9.0(5) . . . . ?
C18 Ru3 Ru2 Ru1 -88.8(3) . . . . ?
C17 Ru3 Ru2 Ru1 92.1(2) . . . . ?
C12 Ru1 N1 C1 5.0(6) . . . . ?
C13 Ru1 N1 C1 96.2(6) . . . . ?
O1 Ru1 N1 C1 -166.3(6) . . . . ?
Ru3 Ru1 N1 C1 -124.4(5) . . . . ?
Ru2 Ru1 N1 C1 -118.2(5) . . . . ?
C12 Ru1 N1 C5 175.5(5) . . . . ?
C13 Ru1 N1 C5 -93.3(5) . . . . ?
O1 Ru1 N1 C5 4.2(4) . . . . ?
Ru3 Ru1 N1 C5 46.1(6) . . . . ?
Ru2 Ru1 N1 C5 52.3(4) . . . . ?
C12 Ru1 O1 C6 -142.7(15) . . . . ?
C13 Ru1 O1 C6 79.1(5) . . . . ?
N1 Ru1 O1 C6 -22.7(4) . . . . ?
Ru3 Ru1 O1 C6 175.0(4) . . . . ?
Ru2 Ru1 O1 C6 -127.0(5) . . . . ?
C12 Ru1 O1 Ru2 -15.7(16) . . . . ?
C13 Ru1 O1 Ru2 -153.9(3) . . . . ?
N1 Ru1 O1 Ru2 104.31(18) . . . . ?
Ru3 Ru1 O1 Ru2 -57.99(10) . . . . ?
C14 Ru2 O1 C6 145.3(13) . . . . ?
C15 Ru2 O1 C6 7.4(6) . . . . ?
C16 Ru2 O1 C6 -94.2(6) . . . . ?
Ru1 Ru2 O1 C6 116.4(5) . . . . ?
Ru3 Ru2 O1 C6 173.0(5) . . . . ?
C14 Ru2 O1 Ru1 28.9(14) . . . . ?
C15 Ru2 O1 Ru1 -109.0(3) . . . . ?
C16 Ru2 O1 Ru1 149.4(3) . . . . ?
Ru3 Ru2 O1 Ru1 56.57(10) . . . . ?
C5 N1 C1 C2 -0.7(10) . . . . ?
Ru1 N1 C1 C2 169.6(6) . . . . ?
C5 N1 C1 Br1 178.9(5) . . . . ?
Ru1 N1 C1 Br1 -10.8(8) . . . . ?
N1 C1 C2 C3 0.7(12) . . . . ?
Br1 C1 C2 C3 -178.9(7) . . . . ?
C1 C2 C3 C4 0.8(13) . . . . ?
C2 C3 C4 C5 -2.1(14) . . . . ?
C1 N1 C5 C4 -0.7(10) . . . . ?
Ru1 N1 C5 C4 -172.4(6) . . . . ?
C1 N1 C5 C6 -174.9(6) . . . . ?
Ru1 N1 C5 C6 13.3(7) . . . . ?
C3 C4 C5 N1 2.1(12) . . . . ?
C3 C4 C5 C6 175.8(8) . . . . ?
Ru1 O1 C6 C11 160.7(4) . . . . ?
Ru2 O1 C6 C11 61.3(7) . . . . ?
Ru1 O1 C6 C7 -80.7(6) . . . . ?
Ru2 O1 C6 C7 179.9(4) . . . . ?
Ru1 O1 C6 C5 35.6(6) . . . . ?
Ru2 O1 C6 C5 -63.8(7) . . . . ?
N1 C5 C6 O1 -31.1(8) . . . . ?
C4 C5 C6 O1 154.8(7) . . . . ?
N1 C5 C6 C11 -153.7(6) . . . . ?
C4 C5 C6 C11 32.1(10) . . . . ?
N1 C5 C6 C7 86.7(7) . . . . ?
C4 C5 C6 C7 -87.5(9) . . . . ?
O1 C6 C7 C8 -65.8(8) . . . . ?
C11 C6 C7 C8 53.6(9) . . . . ?
C5 C6 C7 C8 176.5(7) . . . . ?
C6 C7 C8 C9 -53.3(10) . . . . ?
C7 C8 C9 C10 53.5(10) . . . . ?
C8 C9 C10 C11 -55.4(10) . . . . ?
C9 C10 C11 C6 57.7(9) . . . . ?
O1 C6 C11 C10 63.2(8) . . . . ?
C7 C6 C11 C10 -55.8(8) . . . . ?
C5 C6 C11 C10 -174.5(7) . . . . ?
C13 Ru1 C12 O2 88(11) . . . . ?
O1 Ru1 C12 O2 -51(12) . . . . ?
N1 Ru1 C12 O2 -168(11) . . . . ?
Ru3 Ru1 C12 O2 -9(11) . . . . ?
Ru2 Ru1 C12 O2 -65(11) . . . . ?
C12 Ru1 C13 O3 -49(12) . . . . ?
O1 Ru1 C13 O3 124(12) . . . . ?
N1 Ru1 C13 O3 -157(12) . . . . ?
Ru3 Ru1 C13 O3 40(12) . . . . ?
Ru2 Ru1 C13 O3 91(12) . . . . ?
C15 Ru2 C14 O4 -42(35) . . . . ?
C16 Ru2 C14 O4 58(35) . . . . ?
O1 Ru2 C14 O4 179(100) . . . . ?
Ru1 Ru2 C14 O4 -156(34) . . . . ?
Ru3 Ru2 C14 O4 152(35) . . . . ?
C14 Ru2 C15 O5 -13(8) . . . . ?
C16 Ru2 C15 O5 -103(8) . . . . ?
O1 Ru2 C15 O5 159(8) . . . . ?
Ru1 Ru2 C15 O5 111(8) . . . . ?
Ru3 Ru2 C15 O5 77(8) . . . . ?
C14 Ru2 C16 O6 10(18) . . . . ?
C15 Ru2 C16 O6 102(18) . . . . ?
O1 Ru2 C16 O6 -160(18) . . . . ?
Ru1 Ru2 C16 O6 -127(18) . . . . ?
Ru3 Ru2 C16 O6 -78(18) . . . . ?
C19 Ru3 C17 O7 32(8) . . . . ?
C20 Ru3 C17 O7 -69(8) . . . . ?
C18 Ru3 C17 O7 135(7) . . . . ?
Ru1 Ru3 C17 O7 -161(8) . . . . ?
Ru2 Ru3 C17 O7 140(8) . . . . ?
C19 Ru3 C18 O8 -35(12) . . . . ?
C20 Ru3 C18 O8 66(12) . . . . ?
C17 Ru3 C18 O8 -138(11) . . . . ?
Ru1 Ru3 C18 O8 158(12) . . . . ?
Ru2 Ru3 C18 O8 -143(12) . . . . ?
C20 Ru3 C19 O9 -42(17) . . . . ?
C18 Ru3 C19 O9 53(17) . . . . ?
C17 Ru3 C19 O9 -137(17) . . . . ?
Ru1 Ru3 C19 O9 130(16) . . . . ?
Ru2 Ru3 C19 O9 141(17) . . . . ?
C19 Ru3 C20 O10 -158(16) . . . . ?
C18 Ru3 C20 O10 112(16) . . . . ?
C17 Ru3 C20 O10 -64(16) . . . . ?
Ru1 Ru3 C20 O10 24(16) . . . . ?
Ru2 Ru3 C20 O10 16(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.681
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.155
