# 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 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_130503hm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H8 Br N O9 Ru3'
_chemical_formula_weight         825.42

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'
Br Br -0.2901 2.4595 '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                   10.130(3)
_cell_length_b                   10.886(3)
_cell_length_c                   11.806(3)
_cell_angle_alpha                95.962(4)
_cell_angle_beta                 105.519(3)
_cell_angle_gamma                93.803(3)
_cell_volume                     1241.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3662
_cell_measurement_theta_min      2.358
_cell_measurement_theta_max      27.380

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4549
_exptl_absorpt_correction_T_max  0.7691
_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            6562
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4539
_reflns_number_gt                3723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0627P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4539
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
Br1 Br -0.14227(8) 0.99615(7) 0.82870(7) 0.0787(2) Uani 1 1 d . . .
C1 C 0.2798(5) 0.6788(5) 0.4995(4) 0.0449(12) Uani 1 1 d . . .
C2 C 0.3590(6) 0.6280(6) 0.4268(5) 0.0592(15) Uani 1 1 d . . .
H2 H 0.3691 0.5435 0.4196 0.071 Uiso 1 1 calc R . .
C3 C 0.4195(6) 0.7046(7) 0.3685(5) 0.0688(18) Uani 1 1 d . . .
H3 H 0.4693 0.6719 0.3188 0.083 Uiso 1 1 calc R . .
C4 C 0.4086(6) 0.8314(7) 0.3814(5) 0.0668(17) Uani 1 1 d . . .
H4 H 0.4509 0.8807 0.3389 0.080 Uiso 1 1 calc R . .
C5 C 0.3391(6) 0.8869(6) 0.4532(5) 0.0553(14) Uani 1 1 d . . .
H5 H 0.3362 0.9725 0.4617 0.066 Uiso 1 1 calc R . .
C6 C 0.2707(5) 0.8099(5) 0.5152(4) 0.0423(11) Uani 1 1 d . . .
C7 C 0.1828(4) 0.8295(4) 0.5958(4) 0.0380(10) Uani 1 1 d . . .
C8 C 0.1343(5) 0.7111(4) 0.6216(4) 0.0389(10) Uani 1 1 d . . .
C9 C 0.2020(5) 0.6208(4) 0.5689(4) 0.0442(11) Uani 1 1 d . . .
H9 H 0.1883 0.5311 0.5710 0.053 Uiso 1 1 calc R . .
C10 C 0.1310(5) 0.9407(4) 0.6392(4) 0.0397(11) Uani 1 1 d . . .
C11 C 0.1645(6) 1.0603(5) 0.6161(5) 0.0527(13) Uani 1 1 d . . .
H11 H 0.2257 1.0730 0.5711 0.063 Uiso 1 1 calc R . .
C12 C 0.1081(7) 1.1581(5) 0.6589(6) 0.0635(16) Uani 1 1 d . . .
H12 H 0.1322 1.2381 0.6455 0.076 Uiso 1 1 calc R . .
C13 C 0.0146(6) 1.1375(5) 0.7225(5) 0.0602(15) Uani 1 1 d . . .
H13 H -0.0284 1.2021 0.7507 0.072 Uiso 1 1 calc R . .
C14 C -0.0122(5) 1.0182(5) 0.7425(4) 0.0472(12) Uani 1 1 d . . .
C15 C -0.1587(5) 0.7108(5) 0.6121(5) 0.0483(12) Uani 1 1 d . . .
C16 C -0.0709(6) 0.7359(6) 0.8686(5) 0.0573(14) Uani 1 1 d . . .
C17 C 0.0009(5) 0.5499(5) 0.7336(5) 0.0507(13) Uani 1 1 d . . .
C18 C 0.2531(5) 0.8879(6) 0.9225(4) 0.0498(13) Uani 1 1 d . . .
C19 C 0.1984(7) 0.6651(7) 1.0200(6) 0.0724(18) Uani 1 1 d . . .
C20 C 0.4675(6) 0.7363(6) 0.9983(5) 0.0622(15) Uani 1 1 d . . .
C21 C 0.2933(6) 0.5434(6) 0.8374(5) 0.0621(15) Uani 1 1 d . . .
C22 C 0.5159(6) 0.6594(6) 0.7461(5) 0.0593(15) Uani 1 1 d . . .
C23 C 0.4715(5) 0.8966(5) 0.7853(4) 0.0477(12) Uani 1 1 d . . .
N1 N 0.0426(4) 0.9193(3) 0.7057(3) 0.0369(8) Uani 1 1 d . . .
O1 O -0.1155(5) 0.7302(5) 0.9475(4) 0.0856(15) Uani 1 1 d . . .
O2 O -0.2600(4) 0.7019(5) 0.5392(4) 0.0827(14) Uani 1 1 d . . .
O3 O -0.0092(5) 0.4433(4) 0.7243(4) 0.0732(12) Uani 1 1 d . . .
O4 O 0.1559(6) 0.6356(6) 1.0943(5) 0.114(2) Uani 1 1 d . . .
O5 O 0.3053(6) 0.4451(4) 0.8042(5) 0.0939(16) Uani 1 1 d . . .
O6 O 0.5764(5) 0.7532(5) 1.0560(5) 0.0996(18) Uani 1 1 d . . .
O7 O 0.2460(4) 0.9923(4) 0.9373(3) 0.0656(11) Uani 1 1 d . . .
O8 O 0.5309(4) 0.9864(4) 0.8364(4) 0.0693(12) Uani 1 1 d . . .
O9 O 0.6075(5) 0.6012(5) 0.7726(5) 0.0927(16) Uani 1 1 d . . .
Ru1 Ru 0.00925(4) 0.72060(3) 0.73292(3) 0.03754(12) Uani 1 1 d . . .
Ru2 Ru 0.36652(4) 0.75144(4) 0.70034(3) 0.03853(12) Uani 1 1 d . . .
Ru3 Ru 0.27839(4) 0.71218(4) 0.90034(3) 0.04411(13) 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
Br1 C14 1.886(5) . ?
C1 C2 1.419(7) . ?
C1 C6 1.432(7) . ?
C1 C9 1.442(7) . ?
C1 Ru2 2.329(5) . ?
C2 C3 1.350(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.428(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.477(6) . ?
C6 Ru2 2.315(5) . ?
C7 C8 1.440(6) . ?
C7 C10 1.450(7) . ?
C7 Ru2 2.215(5) . ?
C8 C9 1.420(7) . ?
C8 Ru1 2.054(5) . ?
C8 Ru2 2.280(4) . ?
C9 Ru2 2.247(5) . ?
C9 H9 0.9800 . ?
C10 N1 1.364(6) . ?
C10 C11 1.396(7) . ?
C11 C12 1.356(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(8) . ?
C13 H13 0.9300 . ?
C14 N1 1.329(6) . ?
C15 O2 1.140(6) . ?
C15 Ru1 1.894(5) . ?
C16 O1 1.145(7) . ?
C16 Ru1 1.978(6) . ?
C17 O3 1.149(6) . ?
C17 Ru1 1.855(6) . ?
C18 O7 1.142(7) . ?
C18 Ru3 1.946(6) . ?
C19 O4 1.141(7) . ?
C19 Ru3 1.903(6) . ?
C20 O6 1.123(7) . ?
C20 Ru3 1.939(6) . ?
C21 O5 1.125(7) . ?
C21 Ru3 1.941(6) . ?
C22 O9 1.151(7) . ?
C22 Ru2 1.860(6) . ?
C23 O8 1.134(6) . ?
C23 Ru2 1.874(5) . ?
N1 Ru1 2.236(4) . ?
Ru1 Ru3 2.9215(8) . ?
Ru2 Ru3 2.8005(8) . ?

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
C2 C1 C6 120.3(5) . . ?
C2 C1 C9 131.2(5) . . ?
C6 C1 C9 108.5(4) . . ?
C2 C1 Ru2 124.6(4) . . ?
C6 C1 Ru2 71.5(3) . . ?
C9 C1 Ru2 68.6(3) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 123.2(6) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 C6 118.0(6) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C7 135.8(5) . . ?
C1 C6 C7 105.6(4) . . ?
C5 C6 Ru2 125.9(3) . . ?
C1 C6 Ru2 72.6(3) . . ?
C7 C6 Ru2 67.3(2) . . ?
C8 C7 C10 119.0(4) . . ?
C8 C7 C6 109.3(4) . . ?
C10 C7 C6 131.4(4) . . ?
C8 C7 Ru2 73.8(3) . . ?
C10 C7 Ru2 122.9(3) . . ?
C6 C7 Ru2 74.7(3) . . ?
C9 C8 C7 106.4(4) . . ?
C9 C8 Ru1 138.6(4) . . ?
C7 C8 Ru1 114.6(3) . . ?
C9 C8 Ru2 70.5(3) . . ?
C7 C8 Ru2 68.9(2) . . ?
Ru1 C8 Ru2 119.0(2) . . ?
C8 C9 C1 109.7(4) . . ?
C8 C9 Ru2 73.0(3) . . ?
C1 C9 Ru2 74.8(3) . . ?
C8 C9 H9 124.9 . . ?
C1 C9 H9 124.9 . . ?
Ru2 C9 H9 124.9 . . ?
N1 C10 C11 121.3(5) . . ?
N1 C10 C7 113.9(4) . . ?
C11 C10 C7 124.9(5) . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 117.2(5) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
N1 C14 C13 126.3(5) . . ?
N1 C14 Br1 118.7(4) . . ?
C13 C14 Br1 115.0(4) . . ?
O2 C15 Ru1 178.4(5) . . ?
O1 C16 Ru1 171.9(6) . . ?
O3 C17 Ru1 174.4(5) . . ?
O7 C18 Ru3 176.2(5) . . ?
O4 C19 Ru3 177.1(6) . . ?
O6 C20 Ru3 178.2(6) . . ?
O5 C21 Ru3 177.7(6) . . ?
O9 C22 Ru2 178.9(6) . . ?
O8 C23 Ru2 177.6(5) . . ?
C14 N1 C10 115.7(4) . . ?
C14 N1 Ru1 129.9(3) . . ?
C10 N1 Ru1 114.4(3) . . ?
C17 Ru1 C15 93.0(2) . . ?
C17 Ru1 C16 89.7(2) . . ?
C15 Ru1 C16 96.8(2) . . ?
C17 Ru1 C8 90.9(2) . . ?
C15 Ru1 C8 96.2(2) . . ?
C16 Ru1 C8 166.9(2) . . ?
C17 Ru1 N1 168.65(19) . . ?
C15 Ru1 N1 87.32(18) . . ?
C16 Ru1 N1 101.5(2) . . ?
C8 Ru1 N1 77.85(16) . . ?
C17 Ru1 Ru3 82.47(17) . . ?
C15 Ru1 Ru3 172.94(17) . . ?
C16 Ru1 Ru3 88.56(17) . . ?
C8 Ru1 Ru3 78.58(13) . . ?
N1 Ru1 Ru3 96.08(9) . . ?
C22 Ru2 C23 91.1(2) . . ?
C22 Ru2 C7 163.4(2) . . ?
C23 Ru2 C7 100.8(2) . . ?
C22 Ru2 C9 105.4(2) . . ?
C23 Ru2 C9 162.2(2) . . ?
C7 Ru2 C9 61.73(18) . . ?
C22 Ru2 C8 136.7(2) . . ?
C23 Ru2 C8 130.2(2) . . ?
C7 Ru2 C8 37.32(16) . . ?
C9 Ru2 C8 36.54(17) . . ?
C22 Ru2 C6 128.0(2) . . ?
C23 Ru2 C6 103.1(2) . . ?
C7 Ru2 C6 37.97(16) . . ?
C9 Ru2 C6 61.48(18) . . ?
C8 Ru2 C6 62.34(16) . . ?
C22 Ru2 C1 102.1(2) . . ?
C23 Ru2 C1 134.0(2) . . ?
C7 Ru2 C1 61.28(18) . . ?
C9 Ru2 C1 36.67(17) . . ?
C8 Ru2 C1 61.01(17) . . ?
C6 Ru2 C1 35.92(18) . . ?
C22 Ru2 Ru3 92.43(19) . . ?
C23 Ru2 Ru3 89.01(15) . . ?
C7 Ru2 Ru3 99.28(12) . . ?
C9 Ru2 Ru3 96.73(13) . . ?
C8 Ru2 Ru3 77.96(12) . . ?
C6 Ru2 Ru3 136.70(12) . . ?
C1 Ru2 Ru3 133.28(12) . . ?
C19 Ru3 C20 96.6(3) . . ?
C19 Ru3 C21 94.9(3) . . ?
C20 Ru3 C21 93.7(3) . . ?
C19 Ru3 C18 96.5(3) . . ?
C20 Ru3 C18 93.3(2) . . ?
C21 Ru3 C18 165.8(2) . . ?
C19 Ru3 Ru2 170.9(2) . . ?
C20 Ru3 Ru2 90.34(19) . . ?
C21 Ru3 Ru2 78.70(18) . . ?
C18 Ru3 Ru2 88.96(15) . . ?
C19 Ru3 Ru1 92.4(2) . . ?
C20 Ru3 Ru1 168.37(18) . . ?
C21 Ru3 Ru1 92.81(18) . . ?
C18 Ru3 Ru1 78.34(14) . . ?
Ru2 Ru3 Ru1 81.53(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.3(8) . . . . ?
C9 C1 C2 C3 178.4(5) . . . . ?
Ru2 C1 C2 C3 -90.8(6) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C3 C4 C5 C6 -2.0(9) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C4 C5 C6 C7 -177.5(5) . . . . ?
C4 C5 C6 Ru2 89.0(6) . . . . ?
C2 C1 C6 C5 2.1(7) . . . . ?
C9 C1 C6 C5 -179.3(4) . . . . ?
Ru2 C1 C6 C5 121.9(4) . . . . ?
C2 C1 C6 C7 -179.4(4) . . . . ?
C9 C1 C6 C7 -0.7(5) . . . . ?
Ru2 C1 C6 C7 -59.5(3) . . . . ?
C2 C1 C6 Ru2 -119.9(5) . . . . ?
C9 C1 C6 Ru2 58.8(3) . . . . ?
C5 C6 C7 C8 174.9(5) . . . . ?
C1 C6 C7 C8 -3.3(5) . . . . ?
Ru2 C6 C7 C8 -66.3(3) . . . . ?
C5 C6 C7 C10 1.7(9) . . . . ?
C1 C6 C7 C10 -176.4(5) . . . . ?
Ru2 C6 C7 C10 120.6(5) . . . . ?
C5 C6 C7 Ru2 -118.8(6) . . . . ?
C1 C6 C7 Ru2 63.0(3) . . . . ?
C10 C7 C8 C9 -179.9(4) . . . . ?
C6 C7 C8 C9 6.0(5) . . . . ?
Ru2 C7 C8 C9 -60.8(3) . . . . ?
C10 C7 C8 Ru1 -5.7(5) . . . . ?
C6 C7 C8 Ru1 -179.9(3) . . . . ?
Ru2 C7 C8 Ru1 113.3(3) . . . . ?
C10 C7 C8 Ru2 -119.0(4) . . . . ?
C6 C7 C8 Ru2 66.8(3) . . . . ?
C7 C8 C9 C1 -6.5(5) . . . . ?
Ru1 C8 C9 C1 -178.4(4) . . . . ?
Ru2 C8 C9 C1 -66.3(3) . . . . ?
C7 C8 C9 Ru2 59.8(3) . . . . ?
Ru1 C8 C9 Ru2 -112.1(5) . . . . ?
C2 C1 C9 C8 -177.0(5) . . . . ?
C6 C1 C9 C8 4.6(6) . . . . ?
Ru2 C1 C9 C8 65.2(3) . . . . ?
C2 C1 C9 Ru2 117.8(6) . . . . ?
C6 C1 C9 Ru2 -60.6(3) . . . . ?
C8 C7 C10 N1 2.4(6) . . . . ?
C6 C7 C10 N1 175.0(4) . . . . ?
Ru2 C7 C10 N1 -86.4(4) . . . . ?
C8 C7 C10 C11 -176.9(4) . . . . ?
C6 C7 C10 C11 -4.3(8) . . . . ?
Ru2 C7 C10 C11 94.3(5) . . . . ?
N1 C10 C11 C12 -0.6(8) . . . . ?
C7 C10 C11 C12 178.6(5) . . . . ?
C10 C11 C12 C13 -1.8(9) . . . . ?
C11 C12 C13 C14 2.3(9) . . . . ?
C12 C13 C14 N1 -0.5(9) . . . . ?
C12 C13 C14 Br1 -179.4(4) . . . . ?
C13 C14 N1 C10 -1.9(8) . . . . ?
Br1 C14 N1 C10 177.0(3) . . . . ?
C13 C14 N1 Ru1 179.5(4) . . . . ?
Br1 C14 N1 Ru1 -1.5(6) . . . . ?
C11 C10 N1 C14 2.4(6) . . . . ?
C7 C10 N1 C14 -176.9(4) . . . . ?
C11 C10 N1 Ru1 -178.8(4) . . . . ?
C7 C10 N1 Ru1 1.9(5) . . . . ?
O3 C17 Ru1 C15 35(5) . . . . ?
O3 C17 Ru1 C16 132(5) . . . . ?
O3 C17 Ru1 C8 -61(5) . . . . ?
O3 C17 Ru1 N1 -56(6) . . . . ?
O3 C17 Ru1 Ru3 -140(5) . . . . ?
O2 C15 Ru1 C17 -4(18) . . . . ?
O2 C15 Ru1 C16 -94(18) . . . . ?
O2 C15 Ru1 C8 87(18) . . . . ?
O2 C15 Ru1 N1 164(18) . . . . ?
O2 C15 Ru1 Ru3 45(18) . . . . ?
O1 C16 Ru1 C17 7(4) . . . . ?
O1 C16 Ru1 C15 100(4) . . . . ?
O1 C16 Ru1 C8 -85(4) . . . . ?
O1 C16 Ru1 N1 -171(4) . . . . ?
O1 C16 Ru1 Ru3 -75(4) . . . . ?
C9 C8 Ru1 C17 -4.7(5) . . . . ?
C7 C8 Ru1 C17 -176.2(4) . . . . ?
Ru2 C8 Ru1 C17 -97.6(3) . . . . ?
C9 C8 Ru1 C15 -97.8(5) . . . . ?
C7 C8 Ru1 C15 90.7(4) . . . . ?
Ru2 C8 Ru1 C15 169.3(2) . . . . ?
C9 C8 Ru1 C16 87.6(11) . . . . ?
C7 C8 Ru1 C16 -83.8(10) . . . . ?
Ru2 C8 Ru1 C16 -5.3(11) . . . . ?
C9 C8 Ru1 N1 176.3(5) . . . . ?
C7 C8 Ru1 N1 4.8(3) . . . . ?
Ru2 C8 Ru1 N1 83.4(2) . . . . ?
C9 C8 Ru1 Ru3 77.4(5) . . . . ?
C7 C8 Ru1 Ru3 -94.0(3) . . . . ?
Ru2 C8 Ru1 Ru3 -15.48(18) . . . . ?
C14 N1 Ru1 C17 169.7(9) . . . . ?
C10 N1 Ru1 C17 -8.9(11) . . . . ?
C14 N1 Ru1 C15 77.9(4) . . . . ?
C10 N1 Ru1 C15 -100.7(3) . . . . ?
C14 N1 Ru1 C16 -18.5(5) . . . . ?
C10 N1 Ru1 C16 162.9(3) . . . . ?
C14 N1 Ru1 C8 174.8(4) . . . . ?
C10 N1 Ru1 C8 -3.8(3) . . . . ?
C14 N1 Ru1 Ru3 -108.3(4) . . . . ?
C10 N1 Ru1 Ru3 73.1(3) . . . . ?
O9 C22 Ru2 C23 -147(34) . . . . ?
O9 C22 Ru2 C7 -11(34) . . . . ?
O9 C22 Ru2 C9 26(34) . . . . ?
O9 C22 Ru2 C8 49(34) . . . . ?
O9 C22 Ru2 C6 -39(34) . . . . ?
O9 C22 Ru2 C1 -11(34) . . . . ?
O9 C22 Ru2 Ru3 124(34) . . . . ?
O8 C23 Ru2 C22 -164(11) . . . . ?
O8 C23 Ru2 C7 27(11) . . . . ?
O8 C23 Ru2 C9 37(11) . . . . ?
O8 C23 Ru2 C8 1(11) . . . . ?
O8 C23 Ru2 C6 66(11) . . . . ?
O8 C23 Ru2 C1 87(11) . . . . ?
O8 C23 Ru2 Ru3 -72(11) . . . . ?
C8 C7 Ru2 C22 78.7(9) . . . . ?
C10 C7 Ru2 C22 -166.9(7) . . . . ?
C6 C7 Ru2 C22 -37.2(9) . . . . ?
C8 C7 Ru2 C23 -146.5(3) . . . . ?
C10 C7 Ru2 C23 -32.1(4) . . . . ?
C6 C7 Ru2 C23 97.6(3) . . . . ?
C8 C7 Ru2 C9 36.9(3) . . . . ?
C10 C7 Ru2 C9 151.3(4) . . . . ?
C6 C7 Ru2 C9 -78.9(3) . . . . ?
C10 C7 Ru2 C8 114.4(5) . . . . ?
C6 C7 Ru2 C8 -115.9(4) . . . . ?
C8 C7 Ru2 C6 115.9(4) . . . . ?
C10 C7 Ru2 C6 -129.7(5) . . . . ?
C8 C7 Ru2 C1 78.9(3) . . . . ?
C10 C7 Ru2 C1 -166.7(4) . . . . ?
C6 C7 Ru2 C1 -37.0(3) . . . . ?
C8 C7 Ru2 Ru3 -55.7(3) . . . . ?
C10 C7 Ru2 Ru3 58.7(4) . . . . ?
C6 C7 Ru2 Ru3 -171.6(2) . . . . ?
C8 C9 Ru2 C22 153.6(3) . . . . ?
C1 C9 Ru2 C22 -89.7(4) . . . . ?
C8 C9 Ru2 C23 -48.8(7) . . . . ?
C1 C9 Ru2 C23 67.8(7) . . . . ?
C8 C9 Ru2 C7 -37.7(3) . . . . ?
C1 C9 Ru2 C7 79.0(3) . . . . ?
C1 C9 Ru2 C8 116.7(4) . . . . ?
C8 C9 Ru2 C6 -81.1(3) . . . . ?
C1 C9 Ru2 C6 35.6(3) . . . . ?
C8 C9 Ru2 C1 -116.7(4) . . . . ?
C8 C9 Ru2 Ru3 59.2(3) . . . . ?
C1 C9 Ru2 Ru3 175.9(3) . . . . ?
C9 C8 Ru2 C22 -38.7(4) . . . . ?
C7 C8 Ru2 C22 -155.9(3) . . . . ?
Ru1 C8 Ru2 C22 96.8(4) . . . . ?
C9 C8 Ru2 C23 162.5(3) . . . . ?
C7 C8 Ru2 C23 45.2(4) . . . . ?
Ru1 C8 Ru2 C23 -62.1(3) . . . . ?
C9 C8 Ru2 C7 117.3(4) . . . . ?
Ru1 C8 Ru2 C7 -107.3(4) . . . . ?
C7 C8 Ru2 C9 -117.3(4) . . . . ?
Ru1 C8 Ru2 C9 135.5(4) . . . . ?
C9 C8 Ru2 C6 78.6(3) . . . . ?
C7 C8 Ru2 C6 -38.7(3) . . . . ?
Ru1 C8 Ru2 C6 -146.0(3) . . . . ?
C9 C8 Ru2 C1 37.6(3) . . . . ?
C7 C8 Ru2 C1 -79.7(3) . . . . ?
Ru1 C8 Ru2 C1 173.1(3) . . . . ?
C9 C8 Ru2 Ru3 -119.3(3) . . . . ?
C7 C8 Ru2 Ru3 123.5(3) . . . . ?
Ru1 C8 Ru2 Ru3 16.20(19) . . . . ?
C5 C6 Ru2 C22 -61.6(6) . . . . ?
C1 C6 Ru2 C22 51.4(4) . . . . ?
C7 C6 Ru2 C22 167.3(3) . . . . ?
C5 C6 Ru2 C23 40.4(5) . . . . ?
C1 C6 Ru2 C23 153.4(3) . . . . ?
C7 C6 Ru2 C23 -90.7(3) . . . . ?
C5 C6 Ru2 C7 131.1(6) . . . . ?
C1 C6 Ru2 C7 -115.9(4) . . . . ?
C5 C6 Ru2 C9 -149.3(5) . . . . ?
C1 C6 Ru2 C9 -36.3(3) . . . . ?
C7 C6 Ru2 C9 79.6(3) . . . . ?
C5 C6 Ru2 C8 169.1(5) . . . . ?
C1 C6 Ru2 C8 -77.9(3) . . . . ?
C7 C6 Ru2 C8 38.0(3) . . . . ?
C5 C6 Ru2 C1 -113.0(6) . . . . ?
C7 C6 Ru2 C1 115.9(4) . . . . ?
C5 C6 Ru2 Ru3 143.2(4) . . . . ?
C1 C6 Ru2 Ru3 -103.8(3) . . . . ?
C7 C6 Ru2 Ru3 12.1(3) . . . . ?
C2 C1 Ru2 C22 -26.5(5) . . . . ?
C6 C1 Ru2 C22 -141.0(3) . . . . ?
C9 C1 Ru2 C22 99.6(3) . . . . ?
C2 C1 Ru2 C23 77.1(6) . . . . ?
C6 C1 Ru2 C23 -37.4(4) . . . . ?
C9 C1 Ru2 C23 -156.8(3) . . . . ?
C2 C1 Ru2 C7 153.6(5) . . . . ?
C6 C1 Ru2 C7 39.1(3) . . . . ?
C9 C1 Ru2 C7 -80.3(3) . . . . ?
C2 C1 Ru2 C9 -126.1(6) . . . . ?
C6 C1 Ru2 C9 119.4(4) . . . . ?
C2 C1 Ru2 C8 -163.5(6) . . . . ?
C6 C1 Ru2 C8 82.0(3) . . . . ?
C9 C1 Ru2 C8 -37.5(3) . . . . ?
C2 C1 Ru2 C6 114.5(6) . . . . ?
C9 C1 Ru2 C6 -119.4(4) . . . . ?
C2 C1 Ru2 Ru3 -131.7(4) . . . . ?
C6 C1 Ru2 Ru3 113.8(3) . . . . ?
C9 C1 Ru2 Ru3 -5.6(4) . . . . ?
O4 C19 Ru3 C20 -21(14) . . . . ?
O4 C19 Ru3 C21 73(14) . . . . ?
O4 C19 Ru3 C18 -115(14) . . . . ?
O4 C19 Ru3 Ru2 118(13) . . . . ?
O4 C19 Ru3 Ru1 166(14) . . . . ?
O6 C20 Ru3 C19 -84(20) . . . . ?
O6 C20 Ru3 C21 -180(100) . . . . ?
O6 C20 Ru3 C18 13(20) . . . . ?
O6 C20 Ru3 Ru2 102(20) . . . . ?
O6 C20 Ru3 Ru1 56(20) . . . . ?
O5 C21 Ru3 C19 -70(16) . . . . ?
O5 C21 Ru3 C20 27(16) . . . . ?
O5 C21 Ru3 C18 147(15) . . . . ?
O5 C21 Ru3 Ru2 117(16) . . . . ?
O5 C21 Ru3 Ru1 -162(16) . . . . ?
O7 C18 Ru3 C19 116(7) . . . . ?
O7 C18 Ru3 C20 19(7) . . . . ?
O7 C18 Ru3 C21 -100(7) . . . . ?
O7 C18 Ru3 Ru2 -71(7) . . . . ?
O7 C18 Ru3 Ru1 -153(7) . . . . ?
C22 Ru2 Ru3 C19 -98.5(14) . . . . ?
C23 Ru2 Ru3 C19 170.5(13) . . . . ?
C7 Ru2 Ru3 C19 69.8(13) . . . . ?
C9 Ru2 Ru3 C19 7.4(13) . . . . ?
C8 Ru2 Ru3 C19 38.9(13) . . . . ?
C6 Ru2 Ru3 C19 62.3(14) . . . . ?
C1 Ru2 Ru3 C19 10.8(14) . . . . ?
C22 Ru2 Ru3 C20 41.0(3) . . . . ?
C23 Ru2 Ru3 C20 -50.1(2) . . . . ?
C7 Ru2 Ru3 C20 -150.8(2) . . . . ?
C9 Ru2 Ru3 C20 146.8(2) . . . . ?
C8 Ru2 Ru3 C20 178.4(2) . . . . ?
C6 Ru2 Ru3 C20 -158.3(3) . . . . ?
C1 Ru2 Ru3 C20 150.2(3) . . . . ?
C22 Ru2 Ru3 C21 -52.8(3) . . . . ?
C23 Ru2 Ru3 C21 -143.8(3) . . . . ?
C7 Ru2 Ru3 C21 115.4(2) . . . . ?
C9 Ru2 Ru3 C21 53.1(2) . . . . ?
C8 Ru2 Ru3 C21 84.6(2) . . . . ?
C6 Ru2 Ru3 C21 107.9(3) . . . . ?
C1 Ru2 Ru3 C21 56.4(3) . . . . ?
C22 Ru2 Ru3 C18 134.2(2) . . . . ?
C23 Ru2 Ru3 C18 43.2(2) . . . . ?
C7 Ru2 Ru3 C18 -57.53(19) . . . . ?
C9 Ru2 Ru3 C18 -119.9(2) . . . . ?
C8 Ru2 Ru3 C18 -88.35(19) . . . . ?
C6 Ru2 Ru3 C18 -65.0(2) . . . . ?
C1 Ru2 Ru3 C18 -116.5(2) . . . . ?
C22 Ru2 Ru3 Ru1 -147.40(18) . . . . ?
C23 Ru2 Ru3 Ru1 121.57(16) . . . . ?
C7 Ru2 Ru3 Ru1 20.83(12) . . . . ?
C9 Ru2 Ru3 Ru1 -41.53(13) . . . . ?
C8 Ru2 Ru3 Ru1 -9.99(12) . . . . ?
C6 Ru2 Ru3 Ru1 13.32(18) . . . . ?
C1 Ru2 Ru3 Ru1 -38.18(18) . . . . ?
C17 Ru1 Ru3 C19 -69.6(3) . . . . ?
C15 Ru1 Ru3 C19 -119.8(13) . . . . ?
C16 Ru1 Ru3 C19 20.2(3) . . . . ?
C8 Ru1 Ru3 C19 -162.1(3) . . . . ?
N1 Ru1 Ru3 C19 121.7(2) . . . . ?
C17 Ru1 Ru3 C20 149.6(10) . . . . ?
C15 Ru1 Ru3 C20 99.4(16) . . . . ?
C16 Ru1 Ru3 C20 -120.5(10) . . . . ?
C8 Ru1 Ru3 C20 57.2(10) . . . . ?
N1 Ru1 Ru3 C20 -19.1(10) . . . . ?
C17 Ru1 Ru3 C21 25.3(3) . . . . ?
C15 Ru1 Ru3 C21 -24.8(13) . . . . ?
C16 Ru1 Ru3 C21 115.2(3) . . . . ?
C8 Ru1 Ru3 C21 -67.1(2) . . . . ?
N1 Ru1 Ru3 C21 -143.3(2) . . . . ?
C17 Ru1 Ru3 C18 -165.8(2) . . . . ?
C15 Ru1 Ru3 C18 144.0(13) . . . . ?
C16 Ru1 Ru3 C18 -75.9(2) . . . . ?
C8 Ru1 Ru3 C18 101.8(2) . . . . ?
N1 Ru1 Ru3 C18 25.50(19) . . . . ?
C17 Ru1 Ru3 Ru2 103.48(16) . . . . ?
C15 Ru1 Ru3 Ru2 53.3(12) . . . . ?
C16 Ru1 Ru3 Ru2 -166.63(17) . . . . ?
C8 Ru1 Ru3 Ru2 11.08(13) . . . . ?
N1 Ru1 Ru3 Ru2 -65.19(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.548
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.161
_database_code_depnum_ccdc_archive 'CCDC 937484'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_130627am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H17 Br N2 O4 Ru2'
_chemical_formula_weight         775.53

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                   24.724(8)
_cell_length_b                   10.628(4)
_cell_length_c                   23.593(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.263(4)
_cell_angle_gamma                90.00
_cell_volume                     5606(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5880
_cell_measurement_theta_min      3.104
_cell_measurement_theta_max      26.611

_exptl_crystal_description       plan
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4448
_exptl_absorpt_correction_T_max  0.9509
_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            14179
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5217
_reflns_number_gt                4027
_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)+(0.0637P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5217
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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
Br1 Br 0.84509(3) 0.27949(7) -0.03850(3) 0.0705(2) Uani 1 1 d . . .
C1 C 0.86054(19) 0.6336(5) 0.12147(19) 0.0405(11) Uani 1 1 d . . .
C2 C 0.8728(2) 0.7271(5) 0.1674(2) 0.0420(11) Uani 1 1 d . . .
H2 H 0.9129 0.7509 0.1981 0.050 Uiso 1 1 calc R . .
C3 C 0.8185(2) 0.7931(5) 0.1576(2) 0.0470(12) Uani 1 1 d . . .
C4 C 0.8071(2) 0.8948(5) 0.1893(2) 0.0554(14) Uani 1 1 d . . .
H4 H 0.8382 0.9302 0.2239 0.066 Uiso 1 1 calc R . .
C5 C 0.7498(3) 0.9419(6) 0.1691(3) 0.0664(17) Uani 1 1 d . . .
H5 H 0.7424 1.0100 0.1895 0.080 Uiso 1 1 calc R . .
C6 C 0.7027(3) 0.8861(6) 0.1173(3) 0.0658(16) Uani 1 1 d . . .
H6 H 0.6645 0.9202 0.1036 0.079 Uiso 1 1 calc R . .
C7 C 0.7106(2) 0.7847(6) 0.0866(2) 0.0572(14) Uani 1 1 d . . .
H7 H 0.6781 0.7482 0.0538 0.069 Uiso 1 1 calc R . .
C8 C 0.7699(2) 0.7343(5) 0.1053(2) 0.0481(12) Uani 1 1 d . . .
C9 C 0.79626(19) 0.6312(5) 0.0854(2) 0.0406(11) Uani 1 1 d . . .
C10 C 0.7715(2) 0.5392(5) 0.0343(2) 0.0434(11) Uani 1 1 d . . .
C11 C 0.7111(2) 0.5340(6) -0.0071(2) 0.0587(15) Uani 1 1 d . . .
H11 H 0.6840 0.5890 -0.0025 0.070 Uiso 1 1 calc R . .
C12 C 0.6918(3) 0.4477(6) -0.0546(3) 0.0653(17) Uani 1 1 d . . .
H12 H 0.6515 0.4429 -0.0819 0.078 Uiso 1 1 calc R . .
C13 C 0.7317(2) 0.3688(6) -0.0621(2) 0.0578(14) Uani 1 1 d . . .
H13 H 0.7192 0.3093 -0.0941 0.069 Uiso 1 1 calc R . .
C14 C 0.7911(2) 0.3796(5) -0.0209(2) 0.0504(13) Uani 1 1 d . . .
C15 C 0.9482(2) 0.3150(5) 0.0994(2) 0.0465(12) Uani 1 1 d . . .
C16 C 0.9913(3) 0.2707(6) 0.0737(3) 0.0596(15) Uani 1 1 d . . .
H16A H 1.0277 0.3204 0.0904 0.071 Uiso 1 1 calc R . .
H16B H 0.9735 0.2760 0.0283 0.071 Uiso 1 1 calc R . .
C17 C 1.0040(2) 0.1356(6) 0.0952(2) 0.0572(14) Uani 1 1 d . . .
C18 C 1.0387(3) 0.0454(7) 0.0828(3) 0.0727(18) Uani 1 1 d . . .
H18 H 1.0583 0.0662 0.0580 0.087 Uiso 1 1 calc R . .
C19 C 1.0440(3) -0.0732(7) 0.1069(4) 0.089(2) Uani 1 1 d . . .
H19 H 1.0666 -0.1335 0.0981 0.107 Uiso 1 1 calc R . .
C20 C 1.0155(3) -0.1030(7) 0.1442(3) 0.0792(19) Uani 1 1 d . . .
H20 H 1.0195 -0.1837 0.1607 0.095 Uiso 1 1 calc R . .
C21 C 0.9806(3) -0.0144(6) 0.1577(3) 0.0630(16) Uani 1 1 d . . .
H21 H 0.9613 -0.0362 0.1826 0.076 Uiso 1 1 calc R . .
C22 C 0.9752(2) 0.1071(5) 0.1332(2) 0.0493(13) Uani 1 1 d . . .
C23 C 0.9433(2) 0.2225(5) 0.1374(2) 0.0433(12) Uani 1 1 d . . .
C24 C 0.91102(19) 0.2496(5) 0.17516(19) 0.0371(10) Uani 1 1 d . . .
C25 C 0.9065(2) 0.1692(5) 0.2185(2) 0.0484(12) Uani 1 1 d . . .
H25 H 0.9249 0.0907 0.2255 0.058 Uiso 1 1 calc R . .
C26 C 0.8746(2) 0.2053(5) 0.2518(2) 0.0534(14) Uani 1 1 d . . .
H26 H 0.8716 0.1518 0.2815 0.064 Uiso 1 1 calc R . .
C27 C 0.8476(2) 0.3199(5) 0.2405(2) 0.0480(12) Uani 1 1 d . . .
H27 H 0.8247 0.3423 0.2615 0.058 Uiso 1 1 calc R . .
C28 C 0.85336(19) 0.4062(5) 0.19780(19) 0.0374(10) Uani 1 1 d . . .
C29 C 0.8455(2) 0.6043(5) 0.2717(2) 0.0489(13) Uani 1 1 d . . .
C30 C 0.7426(2) 0.5058(6) 0.1744(2) 0.0546(14) Uani 1 1 d . . .
C31 C 0.9277(2) 0.5739(6) 0.0462(2) 0.0622(16) Uani 1 1 d . . .
C32 C 0.9802(2) 0.5299(5) 0.1656(2) 0.0466(12) Uani 1 1 d . . .
N1 N 0.88524(15) 0.3684(4) 0.16565(15) 0.0365(9) Uani 1 1 d . . .
N2 N 0.81279(17) 0.4580(4) 0.02792(16) 0.0414(9) Uani 1 1 d . . .
O1 O 0.9400(2) 0.6248(6) 0.0114(2) 0.1030(19) Uani 1 1 d . . .
O2 O 1.02539(18) 0.5590(5) 0.20331(19) 0.0812(13) Uani 1 1 d . . .
O3 O 0.69812(19) 0.4628(5) 0.1669(2) 0.0922(16) Uani 1 1 d . . .
O4 O 0.86563(19) 0.6203(5) 0.32375(17) 0.0778(13) Uani 1 1 d . . .
Ru1 Ru 0.814827(15) 0.58333(4) 0.183438(16) 0.03771(13) Uani 1 1 d . . .
Ru2 Ru 0.907198(15) 0.48589(4) 0.103175(16) 0.03792(13) 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
Br1 C14 1.887(5) . ?
C1 C2 1.404(7) . ?
C1 C9 1.448(6) . ?
C1 Ru2 2.099(5) . ?
C1 Ru1 2.261(4) . ?
C2 C3 1.443(7) . ?
C2 Ru1 2.235(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.409(7) . ?
C3 C8 1.447(7) . ?
C3 Ru1 2.323(5) . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.360(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.441(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.451(7) . ?
C8 Ru1 2.337(5) . ?
C9 C10 1.466(7) . ?
C9 Ru1 2.218(4) . ?
C10 N2 1.393(6) . ?
C10 C11 1.395(7) . ?
C11 C12 1.366(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(7) . ?
C13 H13 0.9300 . ?
C14 N2 1.335(6) . ?
C15 C23 1.371(7) . ?
C15 C16 1.509(7) . ?
C15 Ru2 2.101(5) . ?
C16 C17 1.511(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.395(8) . ?
C17 C18 1.399(8) . ?
C18 C19 1.365(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.485(7) . ?
C23 C24 1.456(6) . ?
C24 C25 1.374(7) . ?
C24 N1 1.389(6) . ?
C25 C26 1.383(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.360(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(6) . ?
C27 H27 0.9300 . ?
C28 N1 1.367(6) . ?
C28 Ru1 2.072(5) . ?
C29 O4 1.125(6) . ?
C29 Ru1 1.900(5) . ?
C30 O3 1.132(6) . ?
C30 Ru1 1.896(6) . ?
C31 O1 1.129(6) . ?
C31 Ru2 1.876(6) . ?
C32 O2 1.135(6) . ?
C32 Ru2 1.837(5) . ?
N1 Ru2 2.170(4) . ?
N2 Ru2 2.270(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
C2 C1 C9 106.7(4) . . ?
C2 C1 Ru2 137.0(3) . . ?
C9 C1 Ru2 115.3(3) . . ?
C2 C1 Ru1 70.8(3) . . ?
C9 C1 Ru1 69.5(2) . . ?
Ru2 C1 Ru1 115.3(2) . . ?
C1 C2 C3 110.0(4) . . ?
C1 C2 Ru1 72.8(3) . . ?
C3 C2 Ru1 74.9(3) . . ?
C1 C2 H2 124.8 . . ?
C3 C2 H2 124.8 . . ?
Ru1 C2 H2 124.8 . . ?
C4 C3 C2 132.2(5) . . ?
C4 C3 C8 120.2(5) . . ?
C2 C3 C8 107.6(4) . . ?
C4 C3 Ru1 123.9(4) . . ?
C2 C3 Ru1 68.2(3) . . ?
C8 C3 Ru1 72.4(3) . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 122.7(6) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 117.8(5) . . ?
C7 C8 C9 136.1(5) . . ?
C3 C8 C9 106.1(4) . . ?
C7 C8 Ru1 125.1(4) . . ?
C3 C8 Ru1 71.4(3) . . ?
C9 C8 Ru1 67.0(3) . . ?
C1 C9 C8 109.2(4) . . ?
C1 C9 C10 117.6(4) . . ?
C8 C9 C10 132.9(4) . . ?
C1 C9 Ru1 72.8(2) . . ?
C8 C9 Ru1 75.9(3) . . ?
C10 C9 Ru1 122.1(3) . . ?
N2 C10 C11 120.9(5) . . ?
N2 C10 C9 115.8(4) . . ?
C11 C10 C9 123.3(5) . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 118.0(5) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
N2 C14 C13 125.1(5) . . ?
N2 C14 Br1 118.8(4) . . ?
C13 C14 Br1 116.1(4) . . ?
C23 C15 C16 108.3(5) . . ?
C23 C15 Ru2 114.3(4) . . ?
C16 C15 Ru2 136.4(4) . . ?
C15 C16 C17 104.0(5) . . ?
C15 C16 H16A 111.0 . . ?
C17 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C17 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
C22 C17 C18 120.9(6) . . ?
C22 C17 C16 109.4(5) . . ?
C18 C17 C16 129.7(6) . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 121.5(7) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C17 C22 C21 118.8(5) . . ?
C17 C22 C23 107.2(5) . . ?
C21 C22 C23 134.1(5) . . ?
C15 C23 C24 118.9(5) . . ?
C15 C23 C22 110.5(4) . . ?
C24 C23 C22 130.5(5) . . ?
C25 C24 N1 120.6(4) . . ?
C25 C24 C23 124.9(5) . . ?
N1 C24 C23 114.5(4) . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 122.1(5) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
N1 C28 C27 117.5(4) . . ?
N1 C28 Ru1 120.7(3) . . ?
C27 C28 Ru1 121.8(4) . . ?
O4 C29 Ru1 176.7(5) . . ?
O3 C30 Ru1 177.0(5) . . ?
O1 C31 Ru2 178.8(7) . . ?
O2 C32 Ru2 178.5(5) . . ?
C28 N1 C24 120.7(4) . . ?
C28 N1 Ru2 125.4(3) . . ?
C24 N1 Ru2 113.7(3) . . ?
C14 N2 C10 116.0(4) . . ?
C14 N2 Ru2 131.0(4) . . ?
C10 N2 Ru2 113.0(3) . . ?
C30 Ru1 C29 95.1(2) . . ?
C30 Ru1 C28 88.2(2) . . ?
C29 Ru1 C28 89.3(2) . . ?
C30 Ru1 C9 102.56(19) . . ?
C29 Ru1 C9 157.6(2) . . ?
C28 Ru1 C9 104.79(17) . . ?
C30 Ru1 C2 156.9(2) . . ?
C29 Ru1 C2 96.96(19) . . ?
C28 Ru1 C2 111.44(18) . . ?
C9 Ru1 C2 61.84(17) . . ?
C30 Ru1 C1 137.55(19) . . ?
C29 Ru1 C1 127.24(18) . . ?
C28 Ru1 C1 89.91(18) . . ?
C9 Ru1 C1 37.72(15) . . ?
C2 Ru1 C1 36.39(17) . . ?
C30 Ru1 C3 121.9(2) . . ?
C29 Ru1 C3 97.6(2) . . ?
C28 Ru1 C3 148.03(18) . . ?
C9 Ru1 C3 61.30(18) . . ?
C2 Ru1 C3 36.86(17) . . ?
C1 Ru1 C3 61.14(18) . . ?
C30 Ru1 C8 95.8(2) . . ?
C29 Ru1 C8 128.1(2) . . ?
C28 Ru1 C8 141.59(17) . . ?
C9 Ru1 C8 37.05(18) . . ?
C2 Ru1 C8 61.33(17) . . ?
C1 Ru1 C8 61.84(17) . . ?
C3 Ru1 C8 36.18(18) . . ?
C32 Ru2 C31 88.5(2) . . ?
C32 Ru2 C1 94.7(2) . . ?
C31 Ru2 C1 96.6(2) . . ?
C32 Ru2 C15 85.8(2) . . ?
C31 Ru2 C15 96.7(2) . . ?
C1 Ru2 C15 166.68(18) . . ?
C32 Ru2 N1 92.69(18) . . ?
C31 Ru2 N1 174.8(2) . . ?
C1 Ru2 N1 88.38(16) . . ?
C15 Ru2 N1 78.30(17) . . ?
C32 Ru2 N2 172.2(2) . . ?
C31 Ru2 N2 90.36(19) . . ?
C1 Ru2 N2 77.67(16) . . ?
C15 Ru2 N2 102.01(17) . . ?
N1 Ru2 N2 89.10(13) . . ?

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
C9 C1 C2 C3 -5.7(5) . . . . ?
Ru2 C1 C2 C3 -173.1(4) . . . . ?
Ru1 C1 C2 C3 -66.3(3) . . . . ?
C9 C1 C2 Ru1 60.6(3) . . . . ?
Ru2 C1 C2 Ru1 -106.8(4) . . . . ?
C1 C2 C3 C4 -178.4(5) . . . . ?
Ru1 C2 C3 C4 116.6(6) . . . . ?
C1 C2 C3 C8 2.8(5) . . . . ?
Ru1 C2 C3 C8 -62.1(3) . . . . ?
C1 C2 C3 Ru1 64.9(3) . . . . ?
C2 C3 C4 C5 178.9(5) . . . . ?
C8 C3 C4 C5 -2.5(8) . . . . ?
Ru1 C3 C4 C5 -90.8(6) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C5 C6 C7 C8 -2.8(9) . . . . ?
C6 C7 C8 C3 1.5(8) . . . . ?
C6 C7 C8 C9 179.9(6) . . . . ?
C6 C7 C8 Ru1 87.5(7) . . . . ?
C4 C3 C8 C7 1.1(7) . . . . ?
C2 C3 C8 C7 -180.0(4) . . . . ?
Ru1 C3 C8 C7 120.6(4) . . . . ?
C4 C3 C8 C9 -177.7(5) . . . . ?
C2 C3 C8 C9 1.2(5) . . . . ?
Ru1 C3 C8 C9 -58.2(3) . . . . ?
C4 C3 C8 Ru1 -119.5(5) . . . . ?
C2 C3 C8 Ru1 59.4(3) . . . . ?
C2 C1 C9 C8 6.4(5) . . . . ?
Ru2 C1 C9 C8 176.9(3) . . . . ?
Ru1 C1 C9 C8 67.8(3) . . . . ?
C2 C1 C9 C10 -179.2(4) . . . . ?
Ru2 C1 C9 C10 -8.7(5) . . . . ?
Ru1 C1 C9 C10 -117.8(4) . . . . ?
C2 C1 C9 Ru1 -61.4(3) . . . . ?
Ru2 C1 C9 Ru1 109.1(3) . . . . ?
C7 C8 C9 C1 176.8(5) . . . . ?
C3 C8 C9 C1 -4.7(5) . . . . ?
Ru1 C8 C9 C1 -65.7(3) . . . . ?
C7 C8 C9 C10 3.6(10) . . . . ?
C3 C8 C9 C10 -177.9(5) . . . . ?
Ru1 C8 C9 C10 121.0(6) . . . . ?
C7 C8 C9 Ru1 -117.4(6) . . . . ?
C3 C8 C9 Ru1 61.1(3) . . . . ?
C1 C9 C10 N2 3.3(6) . . . . ?
C8 C9 C10 N2 176.1(5) . . . . ?
Ru1 C9 C10 N2 -82.9(5) . . . . ?
C1 C9 C10 C11 -174.6(4) . . . . ?
C8 C9 C10 C11 -1.8(8) . . . . ?
Ru1 C9 C10 C11 99.2(5) . . . . ?
N2 C10 C11 C12 0.3(8) . . . . ?
C9 C10 C11 C12 178.1(5) . . . . ?
C10 C11 C12 C13 -1.2(9) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C13 C14 N2 3.1(8) . . . . ?
C12 C13 C14 Br1 -174.0(4) . . . . ?
C23 C15 C16 C17 7.0(6) . . . . ?
Ru2 C15 C16 C17 174.7(4) . . . . ?
C15 C16 C17 C22 -4.1(6) . . . . ?
C15 C16 C17 C18 176.7(5) . . . . ?
C22 C17 C18 C19 1.3(9) . . . . ?
C16 C17 C18 C19 -179.6(6) . . . . ?
C17 C18 C19 C20 -0.9(10) . . . . ?
C18 C19 C20 C21 0.6(11) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C18 C17 C22 C21 -1.5(8) . . . . ?
C16 C17 C22 C21 179.3(5) . . . . ?
C18 C17 C22 C23 179.3(5) . . . . ?
C16 C17 C22 C23 0.0(6) . . . . ?
C20 C21 C22 C17 1.1(8) . . . . ?
C20 C21 C22 C23 -179.9(5) . . . . ?
C16 C15 C23 C24 171.1(4) . . . . ?
Ru2 C15 C23 C24 0.3(6) . . . . ?
C16 C15 C23 C22 -7.3(6) . . . . ?
Ru2 C15 C23 C22 -178.1(3) . . . . ?
C17 C22 C23 C15 4.6(5) . . . . ?
C21 C22 C23 C15 -174.4(5) . . . . ?
C17 C22 C23 C24 -173.5(5) . . . . ?
C21 C22 C23 C24 7.4(9) . . . . ?
C15 C23 C24 C25 -174.9(5) . . . . ?
C22 C23 C24 C25 3.2(8) . . . . ?
C15 C23 C24 N1 3.4(6) . . . . ?
C22 C23 C24 N1 -178.6(4) . . . . ?
N1 C24 C25 C26 1.9(7) . . . . ?
C23 C24 C25 C26 180.0(4) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C25 C26 C27 C28 -3.0(8) . . . . ?
C26 C27 C28 N1 2.8(7) . . . . ?
C26 C27 C28 Ru1 -177.6(4) . . . . ?
C27 C28 N1 C24 -0.3(6) . . . . ?
Ru1 C28 N1 C24 -179.9(3) . . . . ?
C27 C28 N1 Ru2 -174.8(3) . . . . ?
Ru1 C28 N1 Ru2 5.6(5) . . . . ?
C25 C24 N1 C28 -2.0(6) . . . . ?
C23 C24 N1 C28 179.7(4) . . . . ?
C25 C24 N1 Ru2 173.1(3) . . . . ?
C23 C24 N1 Ru2 -5.2(4) . . . . ?
C13 C14 N2 C10 -3.9(7) . . . . ?
Br1 C14 N2 C10 173.1(3) . . . . ?
C13 C14 N2 Ru2 177.3(4) . . . . ?
Br1 C14 N2 Ru2 -5.7(6) . . . . ?
C11 C10 N2 C14 2.1(7) . . . . ?
C9 C10 N2 C14 -175.8(4) . . . . ?
C11 C10 N2 Ru2 -178.9(4) . . . . ?
C9 C10 N2 Ru2 3.2(5) . . . . ?
O3 C30 Ru1 C29 134(11) . . . . ?
O3 C30 Ru1 C28 -136(11) . . . . ?
O3 C30 Ru1 C9 -32(11) . . . . ?
O3 C30 Ru1 C2 13(12) . . . . ?
O3 C30 Ru1 C1 -48(12) . . . . ?
O3 C30 Ru1 C3 32(11) . . . . ?
O3 C30 Ru1 C8 5(11) . . . . ?
O4 C29 Ru1 C30 -168(10) . . . . ?
O4 C29 Ru1 C28 103(10) . . . . ?
O4 C29 Ru1 C9 -26(10) . . . . ?
O4 C29 Ru1 C2 -8(10) . . . . ?
O4 C29 Ru1 C1 14(10) . . . . ?
O4 C29 Ru1 C3 -45(10) . . . . ?
O4 C29 Ru1 C8 -67(10) . . . . ?
N1 C28 Ru1 C30 131.1(3) . . . . ?
C27 C28 Ru1 C30 -48.5(4) . . . . ?
N1 C28 Ru1 C29 -133.7(3) . . . . ?
C27 C28 Ru1 C29 46.6(4) . . . . ?
N1 C28 Ru1 C9 28.6(4) . . . . ?
C27 C28 Ru1 C9 -151.1(4) . . . . ?
N1 C28 Ru1 C2 -36.5(4) . . . . ?
C27 C28 Ru1 C2 143.8(4) . . . . ?
N1 C28 Ru1 C1 -6.5(3) . . . . ?
C27 C28 Ru1 C1 173.9(4) . . . . ?
N1 C28 Ru1 C3 -30.4(5) . . . . ?
C27 C28 Ru1 C3 149.9(4) . . . . ?
N1 C28 Ru1 C8 33.9(5) . . . . ?
C27 C28 Ru1 C8 -145.7(4) . . . . ?
C1 C9 Ru1 C30 -161.4(3) . . . . ?
C8 C9 Ru1 C30 83.0(3) . . . . ?
C10 C9 Ru1 C30 -49.2(4) . . . . ?
C1 C9 Ru1 C29 57.3(6) . . . . ?
C8 C9 Ru1 C29 -58.3(6) . . . . ?
C10 C9 Ru1 C29 169.5(5) . . . . ?
C1 C9 Ru1 C28 -69.9(3) . . . . ?
C8 C9 Ru1 C28 174.5(3) . . . . ?
C10 C9 Ru1 C28 42.3(4) . . . . ?
C1 C9 Ru1 C2 36.8(3) . . . . ?
C8 C9 Ru1 C2 -78.8(3) . . . . ?
C10 C9 Ru1 C2 149.0(4) . . . . ?
C8 C9 Ru1 C1 -115.6(4) . . . . ?
C10 C9 Ru1 C1 112.2(5) . . . . ?
C1 C9 Ru1 C3 79.0(3) . . . . ?
C8 C9 Ru1 C3 -36.7(3) . . . . ?
C10 C9 Ru1 C3 -168.9(4) . . . . ?
C1 C9 Ru1 C8 115.6(4) . . . . ?
C10 C9 Ru1 C8 -132.2(5) . . . . ?
C1 C2 Ru1 C30 -89.3(6) . . . . ?
C3 C2 Ru1 C30 27.7(6) . . . . ?
C1 C2 Ru1 C29 149.6(3) . . . . ?
C3 C2 Ru1 C29 -93.5(3) . . . . ?
C1 C2 Ru1 C28 57.6(3) . . . . ?
C3 C2 Ru1 C28 174.6(3) . . . . ?
C1 C2 Ru1 C9 -38.2(3) . . . . ?
C3 C2 Ru1 C9 78.8(3) . . . . ?
C3 C2 Ru1 C1 117.0(4) . . . . ?
C1 C2 Ru1 C3 -117.0(4) . . . . ?
C1 C2 Ru1 C8 -80.5(3) . . . . ?
C3 C2 Ru1 C8 36.5(3) . . . . ?
C2 C1 Ru1 C30 144.5(3) . . . . ?
C9 C1 Ru1 C30 27.5(4) . . . . ?
Ru2 C1 Ru1 C30 -81.7(3) . . . . ?
C2 C1 Ru1 C29 -39.2(4) . . . . ?
C9 C1 Ru1 C29 -156.2(3) . . . . ?
Ru2 C1 Ru1 C29 94.6(3) . . . . ?
C2 C1 Ru1 C28 -128.2(3) . . . . ?
C9 C1 Ru1 C28 114.8(3) . . . . ?
Ru2 C1 Ru1 C28 5.6(2) . . . . ?
C2 C1 Ru1 C9 117.0(4) . . . . ?
Ru2 C1 Ru1 C9 -109.2(4) . . . . ?
C9 C1 Ru1 C2 -117.0(4) . . . . ?
Ru2 C1 Ru1 C2 133.8(4) . . . . ?
C2 C1 Ru1 C3 37.6(3) . . . . ?
C9 C1 Ru1 C3 -79.4(3) . . . . ?
Ru2 C1 Ru1 C3 171.4(3) . . . . ?
C2 C1 Ru1 C8 79.0(3) . . . . ?
C9 C1 Ru1 C8 -38.0(3) . . . . ?
Ru2 C1 Ru1 C8 -147.2(3) . . . . ?
C4 C3 Ru1 C30 65.3(5) . . . . ?
C2 C3 Ru1 C30 -167.6(3) . . . . ?
C8 C3 Ru1 C30 -49.7(4) . . . . ?
C4 C3 Ru1 C29 -35.7(5) . . . . ?
C2 C3 Ru1 C29 91.4(3) . . . . ?
C8 C3 Ru1 C29 -150.6(3) . . . . ?
C4 C3 Ru1 C28 -136.6(4) . . . . ?
C2 C3 Ru1 C28 -9.5(5) . . . . ?
C8 C3 Ru1 C28 108.4(4) . . . . ?
C4 C3 Ru1 C9 152.5(5) . . . . ?
C2 C3 Ru1 C9 -80.4(3) . . . . ?
C8 C3 Ru1 C9 37.5(3) . . . . ?
C4 C3 Ru1 C2 -127.1(6) . . . . ?
C8 C3 Ru1 C2 117.9(4) . . . . ?
C4 C3 Ru1 C1 -164.2(5) . . . . ?
C2 C3 Ru1 C1 -37.1(3) . . . . ?
C8 C3 Ru1 C1 80.8(3) . . . . ?
C4 C3 Ru1 C8 115.0(6) . . . . ?
C2 C3 Ru1 C8 -117.9(4) . . . . ?
C7 C8 Ru1 C30 28.0(5) . . . . ?
C3 C8 Ru1 C30 139.4(3) . . . . ?
C9 C8 Ru1 C30 -103.1(3) . . . . ?
C7 C8 Ru1 C29 -73.2(5) . . . . ?
C3 C8 Ru1 C29 38.2(4) . . . . ?
C9 C8 Ru1 C29 155.6(3) . . . . ?
C7 C8 Ru1 C28 122.6(5) . . . . ?
C3 C8 Ru1 C28 -126.0(3) . . . . ?
C9 C8 Ru1 C28 -8.6(4) . . . . ?
C7 C8 Ru1 C9 131.2(6) . . . . ?
C3 C8 Ru1 C9 -117.5(4) . . . . ?
C7 C8 Ru1 C2 -148.5(5) . . . . ?
C3 C8 Ru1 C2 -37.2(3) . . . . ?
C9 C8 Ru1 C2 80.3(3) . . . . ?
C7 C8 Ru1 C1 169.9(6) . . . . ?
C3 C8 Ru1 C1 -78.7(3) . . . . ?
C9 C8 Ru1 C1 38.7(3) . . . . ?
C7 C8 Ru1 C3 -111.4(6) . . . . ?
C9 C8 Ru1 C3 117.5(4) . . . . ?
O2 C32 Ru2 C31 15(22) . . . . ?
O2 C32 Ru2 C1 -81(22) . . . . ?
O2 C32 Ru2 C15 112(22) . . . . ?
O2 C32 Ru2 N1 -170(100) . . . . ?
O2 C32 Ru2 N2 -67(22) . . . . ?
O1 C31 Ru2 C32 113(25) . . . . ?
O1 C31 Ru2 C1 -153(25) . . . . ?
O1 C31 Ru2 C15 27(25) . . . . ?
O1 C31 Ru2 N1 9(27) . . . . ?
O1 C31 Ru2 N2 -75(25) . . . . ?
C2 C1 Ru2 C32 -7.8(5) . . . . ?
C9 C1 Ru2 C32 -174.4(3) . . . . ?
Ru1 C1 Ru2 C32 -96.2(2) . . . . ?
C2 C1 Ru2 C31 -96.8(5) . . . . ?
C9 C1 Ru2 C31 96.5(3) . . . . ?
Ru1 C1 Ru2 C31 174.7(2) . . . . ?
C2 C1 Ru2 C15 84.2(9) . . . . ?
C9 C1 Ru2 C15 -82.5(8) . . . . ?
Ru1 C1 Ru2 C15 -4.3(9) . . . . ?
C2 C1 Ru2 N1 84.8(5) . . . . ?
C9 C1 Ru2 N1 -81.9(3) . . . . ?
Ru1 C1 Ru2 N1 -3.65(19) . . . . ?
C2 C1 Ru2 N2 174.2(5) . . . . ?
C9 C1 Ru2 N2 7.6(3) . . . . ?
Ru1 C1 Ru2 N2 85.8(2) . . . . ?
C23 C15 Ru2 C32 91.2(4) . . . . ?
C16 C15 Ru2 C32 -76.0(5) . . . . ?
C23 C15 Ru2 C31 179.3(4) . . . . ?
C16 C15 Ru2 C31 12.0(5) . . . . ?
C23 C15 Ru2 C1 -1.7(10) . . . . ?
C16 C15 Ru2 C1 -169.0(6) . . . . ?
C23 C15 Ru2 N1 -2.4(3) . . . . ?
C16 C15 Ru2 N1 -169.6(5) . . . . ?
C23 C15 Ru2 N2 -88.9(4) . . . . ?
C16 C15 Ru2 N2 103.8(5) . . . . ?
C28 N1 Ru2 C32 93.9(4) . . . . ?
C24 N1 Ru2 C32 -81.0(3) . . . . ?
C28 N1 Ru2 C31 -163(2) . . . . ?
C24 N1 Ru2 C31 23(2) . . . . ?
C28 N1 Ru2 C1 -0.8(3) . . . . ?
C24 N1 Ru2 C1 -175.7(3) . . . . ?
C28 N1 Ru2 C15 179.0(3) . . . . ?
C24 N1 Ru2 C15 4.2(3) . . . . ?
C28 N1 Ru2 N2 -78.5(3) . . . . ?
C24 N1 Ru2 N2 106.6(3) . . . . ?
C14 N2 Ru2 C32 158.2(12) . . . . ?
C10 N2 Ru2 C32 -20.7(14) . . . . ?
C14 N2 Ru2 C31 76.3(5) . . . . ?
C10 N2 Ru2 C31 -102.6(4) . . . . ?
C14 N2 Ru2 C1 172.9(5) . . . . ?
C10 N2 Ru2 C1 -5.9(3) . . . . ?
C14 N2 Ru2 C15 -20.7(5) . . . . ?
C10 N2 Ru2 C15 160.5(3) . . . . ?
C14 N2 Ru2 N1 -98.5(4) . . . . ?
C10 N2 Ru2 N1 82.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.120
_database_code_depnum_ccdc_archive 'CCDC 948153'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_130621cm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 Br2 N2'
_chemical_formula_weight         540.25

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'
Br Br -0.2901 2.4595 '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                   23.277(16)
_cell_length_b                   6.251(4)
_cell_length_c                   14.611(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.423(12)
_cell_angle_gamma                90.00
_cell_volume                     2124(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1061
_cell_measurement_theta_min      3.232
_cell_measurement_theta_max      20.608

_exptl_crystal_description       plan
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4240
_exptl_absorpt_correction_T_max  0.9626
_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            5259
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.49
_reflns_number_total             1980
_reflns_number_gt                1184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1980
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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
Br1 Br 1.039431(16) 0.04502(7) 0.12581(4) 0.06306(19) Uani 1 1 d . . .
C1 C 0.97081(14) 0.2158(6) 0.1187(3) 0.0380(11) Uani 1 1 d . . .
C2 C 0.97662(15) 0.4341(7) 0.1268(3) 0.0461(11) Uani 1 1 d . . .
H2 H 1.0125 0.4990 0.1333 0.055 Uiso 1 1 calc R . .
C3 C 0.92638(15) 0.5517(6) 0.1248(3) 0.0430(11) Uani 1 1 d . . .
H3 H 0.9275 0.6997 0.1310 0.052 Uiso 1 1 calc R . .
C4 C 0.87441(14) 0.4464(6) 0.1135(2) 0.0344(9) Uani 1 1 d . . .
H4 H 0.8402 0.5232 0.1127 0.041 Uiso 1 1 calc R . .
C5 C 0.87347(14) 0.2254(5) 0.1034(2) 0.0277(9) Uani 1 1 d . . .
C6 C 0.82042(13) 0.1011(5) 0.0834(2) 0.0249(9) Uani 1 1 d . . .
C7 C 0.81731(13) -0.0747(5) 0.0309(2) 0.0281(9) Uani 1 1 d . . .
H7 H 0.8485 -0.1337 0.0021 0.034 Uiso 1 1 calc R . .
C8 C 0.75913(14) -0.1626(5) 0.0242(2) 0.0258(9) Uani 1 1 d . . .
C9 C 0.72530(13) -0.0162(5) 0.0821(2) 0.0269(9) Uani 1 1 d . . .
C10 C 0.66835(13) -0.0160(5) 0.1080(2) 0.0322(10) Uani 1 1 d . . .
H10 H 0.6434 -0.1242 0.0880 0.039 Uiso 1 1 calc R . .
C11 C 0.64911(15) 0.1449(6) 0.1631(2) 0.0392(11) Uani 1 1 d . . .
H11 H 0.6107 0.1467 0.1780 0.047 Uiso 1 1 calc R . .
C12 C 0.68557(15) 0.3053(6) 0.1973(2) 0.0386(10) Uani 1 1 d . . .
H12 H 0.6718 0.4114 0.2353 0.046 Uiso 1 1 calc R . .
C13 C 0.74278(14) 0.3049(6) 0.1740(2) 0.0355(10) Uani 1 1 d . . .
H13 H 0.7678 0.4103 0.1966 0.043 Uiso 1 1 calc R . .
C14 C 0.76225(13) 0.1469(5) 0.1172(2) 0.0258(9) Uani 1 1 d . . .
N1 N 0.92278(11) 0.1086(4) 0.1066(2) 0.0321(8) 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
Br1 C1 1.920(3) . ?
C1 N1 1.309(4) . ?
C1 C2 1.376(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.359(4) . ?
C5 C6 1.478(4) . ?
C6 C7 1.340(4) . ?
C6 C14 1.488(4) . ?
C7 C8 1.461(4) . ?
C7 H7 0.9300 . ?
C8 C8 1.359(6) 7_645 ?
C8 C9 1.494(4) . ?
C9 C10 1.394(4) . ?
C9 C14 1.416(4) . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(4) . ?
C13 H13 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
N1 C1 C2 126.8(3) . . ?
N1 C1 Br1 115.2(3) . . ?
C2 C1 Br1 117.9(3) . . ?
C1 C2 C3 116.5(3) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 123.6(3) . . ?
C7 C6 C5 124.7(3) . . ?
C7 C6 C14 108.6(3) . . ?
C5 C6 C14 126.7(3) . . ?
C6 C7 C8 112.0(3) . . ?
C6 C7 H7 124.0 . . ?
C8 C7 H7 124.0 . . ?
C8 C8 C7 127.3(4) 7_645 . ?
C8 C8 C9 128.8(4) 7_645 . ?
C7 C8 C9 103.9(3) . . ?
C10 C9 C14 118.1(3) . . ?
C10 C9 C8 133.2(3) . . ?
C14 C9 C8 108.6(3) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 121.6(3) . . ?
C13 C14 C6 131.6(3) . . ?
C9 C14 C6 106.8(3) . . ?
C1 N1 C5 116.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.2(6) . . . . ?
Br1 C1 C2 C3 -177.7(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 N1 1.6(6) . . . . ?
C3 C4 C5 C6 -174.8(3) . . . . ?
N1 C5 C6 C7 -31.6(5) . . . . ?
C4 C5 C6 C7 145.0(4) . . . . ?
N1 C5 C6 C14 148.3(3) . . . . ?
C4 C5 C6 C14 -35.1(6) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C14 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C8 179.2(5) . . . 7_645 ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C8 C8 C9 C10 3.6(8) 7_645 . . . ?
C7 C8 C9 C10 -176.5(4) . . . . ?
C8 C8 C9 C14 -178.5(5) 7_645 . . . ?
C7 C8 C9 C14 1.4(4) . . . . ?
C14 C9 C10 C11 2.5(5) . . . . ?
C8 C9 C10 C11 -179.8(4) . . . . ?
C9 C10 C11 C12 -2.5(6) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C12 C13 C14 C6 -177.6(4) . . . . ?
C10 C9 C14 C13 -1.2(5) . . . . ?
C8 C9 C14 C13 -179.4(3) . . . . ?
C10 C9 C14 C6 176.8(3) . . . . ?
C8 C9 C14 C6 -1.5(4) . . . . ?
C7 C6 C14 C13 178.7(4) . . . . ?
C5 C6 C14 C13 -1.2(6) . . . . ?
C7 C6 C14 C9 1.0(4) . . . . ?
C5 C6 C14 C9 -178.9(3) . . . . ?
C2 C1 N1 C5 -1.3(6) . . . . ?
Br1 C1 N1 C5 178.6(2) . . . . ?
C4 C5 N1 C1 -0.6(5) . . . . ?
C6 C5 N1 C1 176.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 1025423'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_131118b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H8 Br N O7 Ru3'
_chemical_formula_weight         769.40

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'
N N 0.0061 0.0033 '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                   7.1810(6)
_cell_length_b                   9.6498(8)
_cell_length_c                   16.7441(15)
_cell_angle_alpha                95.8890(10)
_cell_angle_beta                 98.2600(10)
_cell_angle_gamma                104.031(2)
_cell_volume                     1102.52(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2138
_cell_measurement_theta_min      2.965
_cell_measurement_theta_max      26.472

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    3.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_T_max  0.6974
_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            5581
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3822
_reflns_number_gt                2821
_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)+(0.0370P)²+0.7078P] 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         3822
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.72307(7) 0.45117(5) 0.79184(3) 0.02979(15) Uani 1 1 d . . .
Ru2 Ru 0.38281(7) 0.24102(5) 0.72057(3) 0.03328(15) Uani 1 1 d . . .
Ru3 Ru 0.91665(7) 0.74678(6) 0.86406(3) 0.03821(16) Uani 1 1 d . . .
Br1 Br 0.17704(14) 0.16114(9) 0.50059(5) 0.0674(3) Uani 1 1 d . . .
N1 N 0.3458(7) 0.3842(5) 0.6284(3) 0.0337(12) Uani 1 1 d . . .
O1 O 0.9803(8) 0.2939(6) 0.8824(3) 0.0615(15) Uani 1 1 d . . .
O2 O 0.9355(8) 0.4170(6) 0.6521(3) 0.0669(17) Uani 1 1 d . . .
O3 O 0.4509(9) 0.1060(6) 0.8727(3) 0.0675(16) Uani 1 1 d . . .
O4 O 0.5262(9) 0.0184(7) 0.6169(4) 0.0817(19) Uani 1 1 d . . .
O5 O -0.0462(8) 0.0797(6) 0.6961(4) 0.0732(17) Uani 1 1 d . . .
O6 O 1.1822(9) 0.8003(7) 0.7408(4) 0.0781(18) Uani 1 1 d . . .
O7 O 1.2330(8) 0.6569(8) 0.9670(4) 0.085(2) Uani 1 1 d . . .
C1 C 0.4746(8) 0.5500(7) 0.7480(4) 0.0329(15) Uani 1 1 d . . .
C2 C 0.4195(8) 0.4308(7) 0.7941(4) 0.0322(15) Uani 1 1 d . . .
C3 C 0.5073(9) 0.4811(7) 0.8765(4) 0.0380(16) Uani 1 1 d . . .
H3 H 0.5091 0.4242 0.9180 0.046 Uiso 1 1 calc R . .
C4 C 0.5937(9) 0.6345(7) 0.8860(4) 0.0378(16) Uani 1 1 d . . .
C5 C 0.5751(8) 0.6796(7) 0.8054(4) 0.0367(16) Uani 1 1 d . . .
C6 C 0.6670(9) 0.8242(7) 0.7981(5) 0.0447(17) Uani 1 1 d . . .
H6 H 0.6664 0.8536 0.7469 0.054 Uiso 1 1 calc R . .
C7 C 0.7594(10) 0.9236(8) 0.8689(5) 0.051(2) Uani 1 1 d . . .
H7 H 0.8113 1.0198 0.8641 0.061 Uiso 1 1 calc R . .
C8 C 0.7739(10) 0.8802(9) 0.9450(5) 0.057(2) Uani 1 1 d . . .
H8 H 0.8330 0.9478 0.9909 0.068 Uiso 1 1 calc R . .
C9 C 0.7007(9) 0.7357(8) 0.9538(4) 0.0455(18) Uani 1 1 d . . .
H9 H 0.7226 0.7060 1.0046 0.055 Uiso 1 1 calc R . .
C10 C 0.4061(9) 0.5276(7) 0.6620(4) 0.0332(15) Uani 1 1 d . . .
C11 C 0.3868(10) 0.6364(7) 0.6153(4) 0.0421(17) Uani 1 1 d . . .
H11 H 0.4291 0.7327 0.6388 0.050 Uiso 1 1 calc R . .
C12 C 0.3045(10) 0.5999(8) 0.5339(4) 0.0489(19) Uani 1 1 d . . .
H12 H 0.2922 0.6716 0.5020 0.059 Uiso 1 1 calc R . .
C13 C 0.2407(10) 0.4573(8) 0.5002(4) 0.0481(18) Uani 1 1 d . . .
H13 H 0.1820 0.4298 0.4458 0.058 Uiso 1 1 calc R . .
C14 C 0.2670(9) 0.3563(7) 0.5503(4) 0.0395(16) Uani 1 1 d . . .
C15 C 0.8822(9) 0.3557(7) 0.8479(4) 0.0390(16) Uani 1 1 d . . .
C16 C 0.8565(9) 0.4334(7) 0.7059(4) 0.0390(16) Uani 1 1 d . . .
C17 C 0.4303(10) 0.1541(7) 0.8140(5) 0.0435(17) Uani 1 1 d . . .
C18 C 0.4683(11) 0.0993(8) 0.6532(5) 0.0488(18) Uani 1 1 d . . .
C19 C 0.1098(11) 0.1401(8) 0.7004(4) 0.0468(18) Uani 1 1 d . . .
C20 C 1.0814(10) 0.7800(8) 0.7882(5) 0.0476(18) Uani 1 1 d . . .
C21 C 1.1116(11) 0.6915(9) 0.9274(5) 0.054(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 C15 1.848(7) . ?
Ru1 C16 1.855(7) . ?
Ru1 C2 2.147(6) . ?
Ru1 C1 2.285(6) . ?
Ru1 C3 2.293(6) . ?
Ru1 Ru2 2.7874(7) . ?
Ru1 Ru3 2.9014(8) . ?
Ru2 C17 1.876(7) . ?
Ru2 C19 1.929(8) . ?
Ru2 C18 1.952(8) . ?
Ru2 C2 2.037(6) . ?
Ru2 N1 2.204(5) . ?
Ru3 C21 1.850(8) . ?
Ru3 C20 1.857(8) . ?
Ru3 C7 2.264(7) . ?
Ru3 C8 2.286(7) . ?
Ru3 C6 2.290(6) . ?
Ru3 C9 2.301(6) . ?
Ru3 C4 2.407(6) . ?
Ru3 C5 2.410(6) . ?
Br1 C14 1.895(7) . ?
N1 C14 1.322(8) . ?
N1 C10 1.378(8) . ?
O1 C15 1.159(7) . ?
O2 C16 1.148(7) . ?
O3 C17 1.136(8) . ?
O4 C18 1.134(8) . ?
O5 C19 1.119(8) . ?
O6 C20 1.149(8) . ?
O7 C21 1.153(8) . ?
C1 C10 1.430(9) . ?
C1 C2 1.458(8) . ?
C1 C5 1.458(9) . ?
C2 C3 1.414(9) . ?
C3 C4 1.442(9) . ?
C3 H3 0.9300 . ?
C4 C9 1.410(9) . ?
C4 C5 1.459(9) . ?
C5 C6 1.417(9) . ?
C6 C7 1.413(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.393(8) . ?
C11 C12 1.378(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(9) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Ru1 C16 87.5(3) . . ?
C15 Ru1 C2 127.1(3) . . ?
C16 Ru1 C2 131.5(3) . . ?
C15 Ru1 C1 164.4(2) . . ?
C16 Ru1 C1 107.2(2) . . ?
C2 Ru1 C1 38.2(2) . . ?
C15 Ru1 C3 104.3(3) . . ?
C16 Ru1 C3 167.4(3) . . ?
C2 Ru1 C3 37.0(2) . . ?
C1 Ru1 C3 60.7(2) . . ?
C15 Ru1 Ru2 106.0(2) . . ?
C16 Ru1 Ru2 96.3(2) . . ?
C2 Ru1 Ru2 46.57(17) . . ?
C1 Ru1 Ru2 67.97(16) . . ?
C3 Ru1 Ru2 76.61(17) . . ?
C15 Ru1 Ru3 100.0(2) . . ?
C16 Ru1 Ru3 100.0(2) . . ?
C2 Ru1 Ru3 104.75(17) . . ?
C1 Ru1 Ru3 82.91(16) . . ?
C3 Ru1 Ru3 82.28(17) . . ?
Ru2 Ru1 Ru3 149.77(2) . . ?
C17 Ru2 C19 91.8(3) . . ?
C17 Ru2 C18 92.0(3) . . ?
C19 Ru2 C18 96.8(3) . . ?
C17 Ru2 C2 88.9(3) . . ?
C19 Ru2 C2 108.3(3) . . ?
C18 Ru2 C2 154.8(3) . . ?
C17 Ru2 N1 168.4(3) . . ?
C19 Ru2 N1 93.5(2) . . ?
C18 Ru2 N1 97.6(2) . . ?
C2 Ru2 N1 79.6(2) . . ?
C17 Ru2 Ru1 84.5(2) . . ?
C19 Ru2 Ru1 157.9(2) . . ?
C18 Ru2 Ru1 105.1(2) . . ?
C2 Ru2 Ru1 49.94(16) . . ?
N1 Ru2 Ru1 86.61(14) . . ?
C21 Ru3 C20 87.5(3) . . ?
C21 Ru3 C7 138.9(3) . . ?
C20 Ru3 C7 107.9(3) . . ?
C21 Ru3 C8 109.8(3) . . ?
C20 Ru3 C8 137.0(3) . . ?
C7 Ru3 C8 35.3(3) . . ?
C21 Ru3 C6 174.0(3) . . ?
C20 Ru3 C6 97.5(3) . . ?
C7 Ru3 C6 36.2(2) . . ?
C8 Ru3 C6 64.2(3) . . ?
C21 Ru3 C9 98.9(3) . . ?
C20 Ru3 C9 171.7(3) . . ?
C7 Ru3 C9 63.8(3) . . ?
C8 Ru3 C9 35.5(3) . . ?
C6 Ru3 C9 75.8(3) . . ?
C21 Ru3 C4 113.8(3) . . ?
C20 Ru3 C4 146.0(3) . . ?
C7 Ru3 C4 74.1(2) . . ?
C8 Ru3 C4 62.5(2) . . ?
C6 Ru3 C4 63.4(2) . . ?
C9 Ru3 C4 34.8(2) . . ?
C21 Ru3 C5 144.7(3) . . ?
C20 Ru3 C5 113.9(3) . . ?
C7 Ru3 C5 63.1(2) . . ?
C8 Ru3 C5 74.1(2) . . ?
C6 Ru3 C5 35.0(2) . . ?
C9 Ru3 C5 63.3(2) . . ?
C4 Ru3 C5 35.2(2) . . ?
C21 Ru3 Ru1 92.4(3) . . ?
C20 Ru3 Ru1 95.1(2) . . ?
C7 Ru3 Ru1 122.67(18) . . ?
C8 Ru3 Ru1 122.0(2) . . ?
C6 Ru3 Ru1 90.47(17) . . ?
C9 Ru3 Ru1 90.06(18) . . ?
C4 Ru3 Ru1 59.51(15) . . ?
C5 Ru3 Ru1 59.57(15) . . ?
C14 N1 C10 116.3(5) . . ?
C14 N1 Ru2 131.7(4) . . ?
C10 N1 Ru2 111.9(4) . . ?
C10 C1 C2 118.9(6) . . ?
C10 C1 C5 132.1(6) . . ?
C2 C1 C5 108.4(5) . . ?
C10 C1 Ru1 116.4(4) . . ?
C2 C1 Ru1 65.7(3) . . ?
C5 C1 Ru1 88.2(4) . . ?
C3 C2 C1 107.3(6) . . ?
C3 C2 Ru2 132.8(5) . . ?
C1 C2 Ru2 109.0(4) . . ?
C3 C2 Ru1 77.1(4) . . ?
C1 C2 Ru1 76.0(3) . . ?
Ru2 C2 Ru1 83.5(2) . . ?
C2 C3 C4 109.3(6) . . ?
C2 C3 Ru1 65.9(3) . . ?
C4 C3 Ru1 88.2(4) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 H3 125.3 . . ?
Ru1 C3 H3 112.4 . . ?
C9 C4 C3 132.4(7) . . ?
C9 C4 C5 119.2(7) . . ?
C3 C4 C5 108.0(6) . . ?
C9 C4 Ru3 68.5(4) . . ?
C3 C4 Ru3 125.3(4) . . ?
C5 C4 Ru3 72.5(3) . . ?
C6 C5 C1 135.0(6) . . ?
C6 C5 C4 118.4(6) . . ?
C1 C5 C4 106.3(6) . . ?
C6 C5 Ru3 67.9(4) . . ?
C1 C5 Ru3 125.4(4) . . ?
C4 C5 Ru3 72.3(3) . . ?
C7 C6 C5 119.8(7) . . ?
C7 C6 Ru3 70.9(4) . . ?
C5 C6 Ru3 77.1(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
Ru3 C6 H6 123.2 . . ?
C8 C7 C6 121.1(7) . . ?
C8 C7 Ru3 73.2(4) . . ?
C6 C7 Ru3 72.9(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
Ru3 C7 H7 126.3 . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 Ru3 71.5(4) . . ?
C9 C8 Ru3 72.9(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
Ru3 C8 H8 128.2 . . ?
C8 C9 C4 120.4(7) . . ?
C8 C9 Ru3 71.7(4) . . ?
C4 C9 Ru3 76.7(4) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
Ru3 C9 H9 123.2 . . ?
N1 C10 C11 121.4(6) . . ?
N1 C10 C1 113.5(5) . . ?
C11 C10 C1 124.9(6) . . ?
C12 C11 C10 119.4(7) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 117.4(7) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
N1 C14 C13 125.9(7) . . ?
N1 C14 Br1 118.5(5) . . ?
C13 C14 Br1 115.6(5) . . ?
O1 C15 Ru1 178.9(7) . . ?
O2 C16 Ru1 177.4(7) . . ?
O3 C17 Ru2 175.4(6) . . ?
O4 C18 Ru2 176.6(7) . . ?
O5 C19 Ru2 173.5(7) . . ?
O6 C20 Ru3 179.5(7) . . ?
O7 C21 Ru3 179.9(9) . . ?

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
C15 Ru1 Ru2 C17 33.2(3) . . . . ?
C16 Ru1 Ru2 C17 122.4(3) . . . . ?
C2 Ru1 Ru2 C17 -93.2(3) . . . . ?
C1 Ru1 Ru2 C17 -131.6(3) . . . . ?
C3 Ru1 Ru2 C17 -68.1(3) . . . . ?
Ru3 Ru1 Ru2 C17 -115.0(2) . . . . ?
C15 Ru1 Ru2 C19 114.6(6) . . . . ?
C16 Ru1 Ru2 C19 -156.2(6) . . . . ?
C2 Ru1 Ru2 C19 -11.8(6) . . . . ?
C1 Ru1 Ru2 C19 -50.2(6) . . . . ?
C3 Ru1 Ru2 C19 13.3(6) . . . . ?
Ru3 Ru1 Ru2 C19 -33.7(6) . . . . ?
C15 Ru1 Ru2 C18 -57.4(3) . . . . ?
C16 Ru1 Ru2 C18 31.8(3) . . . . ?
C2 Ru1 Ru2 C18 176.2(3) . . . . ?
C1 Ru1 Ru2 C18 137.8(3) . . . . ?
C3 Ru1 Ru2 C18 -158.7(3) . . . . ?
Ru3 Ru1 Ru2 C18 154.4(2) . . . . ?
C15 Ru1 Ru2 C2 126.4(3) . . . . ?
C16 Ru1 Ru2 C2 -144.4(3) . . . . ?
C1 Ru1 Ru2 C2 -38.4(3) . . . . ?
C3 Ru1 Ru2 C2 25.1(3) . . . . ?
Ru3 Ru1 Ru2 C2 -21.9(2) . . . . ?
C15 Ru1 Ru2 N1 -154.4(2) . . . . ?
C16 Ru1 Ru2 N1 -65.1(2) . . . . ?
C2 Ru1 Ru2 N1 79.3(3) . . . . ?
C1 Ru1 Ru2 N1 40.9(2) . . . . ?
C3 Ru1 Ru2 N1 104.3(2) . . . . ?
Ru3 Ru1 Ru2 N1 57.40(14) . . . . ?
C15 Ru1 Ru3 C21 2.5(3) . . . . ?
C16 Ru1 Ru3 C21 -86.7(3) . . . . ?
C2 Ru1 Ru3 C21 135.4(3) . . . . ?
C1 Ru1 Ru3 C21 167.1(3) . . . . ?
C3 Ru1 Ru3 C21 105.8(3) . . . . ?
Ru2 Ru1 Ru3 C21 151.6(2) . . . . ?
C15 Ru1 Ru3 C20 90.2(3) . . . . ?
C16 Ru1 Ru3 C20 1.0(3) . . . . ?
C2 Ru1 Ru3 C20 -136.9(3) . . . . ?
C1 Ru1 Ru3 C20 -105.3(3) . . . . ?
C3 Ru1 Ru3 C20 -166.5(3) . . . . ?
Ru2 Ru1 Ru3 C20 -120.7(2) . . . . ?
C15 Ru1 Ru3 C7 -154.7(3) . . . . ?
C16 Ru1 Ru3 C7 116.0(3) . . . . ?
C2 Ru1 Ru3 C7 -21.9(3) . . . . ?
C1 Ru1 Ru3 C7 9.8(3) . . . . ?
C3 Ru1 Ru3 C7 -51.5(3) . . . . ?
Ru2 Ru1 Ru3 C7 -5.6(3) . . . . ?
C15 Ru1 Ru3 C8 -112.7(3) . . . . ?
C16 Ru1 Ru3 C8 158.1(3) . . . . ?
C2 Ru1 Ru3 C8 20.2(3) . . . . ?
C1 Ru1 Ru3 C8 51.8(3) . . . . ?
C3 Ru1 Ru3 C8 -9.4(3) . . . . ?
Ru2 Ru1 Ru3 C8 36.4(3) . . . . ?
C15 Ru1 Ru3 C6 -172.2(3) . . . . ?
C16 Ru1 Ru3 C6 98.6(3) . . . . ?
C2 Ru1 Ru3 C6 -39.3(3) . . . . ?
C1 Ru1 Ru3 C6 -7.7(2) . . . . ?
C3 Ru1 Ru3 C6 -68.9(2) . . . . ?
Ru2 Ru1 Ru3 C6 -23.09(19) . . . . ?
C15 Ru1 Ru3 C9 -96.3(3) . . . . ?
C16 Ru1 Ru3 C9 174.4(3) . . . . ?
C2 Ru1 Ru3 C9 36.5(3) . . . . ?
C1 Ru1 Ru3 C9 68.2(2) . . . . ?
C3 Ru1 Ru3 C9 6.9(2) . . . . ?
Ru2 Ru1 Ru3 C9 52.7(2) . . . . ?
C15 Ru1 Ru3 C4 -113.8(3) . . . . ?
C16 Ru1 Ru3 C4 157.0(3) . . . . ?
C2 Ru1 Ru3 C4 19.1(3) . . . . ?
C1 Ru1 Ru3 C4 50.7(2) . . . . ?
C3 Ru1 Ru3 C4 -10.5(3) . . . . ?
Ru2 Ru1 Ru3 C4 35.3(2) . . . . ?
C15 Ru1 Ru3 C5 -154.9(3) . . . . ?
C16 Ru1 Ru3 C5 115.8(3) . . . . ?
C2 Ru1 Ru3 C5 -22.1(3) . . . . ?
C1 Ru1 Ru3 C5 9.6(2) . . . . ?
C3 Ru1 Ru3 C5 -51.7(2) . . . . ?
Ru2 Ru1 Ru3 C5 -5.84(19) . . . . ?
C17 Ru2 N1 C14 -171.1(11) . . . . ?
C19 Ru2 N1 C14 -53.8(6) . . . . ?
C18 Ru2 N1 C14 43.5(6) . . . . ?
C2 Ru2 N1 C14 -161.9(6) . . . . ?
Ru1 Ru2 N1 C14 148.3(6) . . . . ?
C17 Ru2 N1 C10 4.1(14) . . . . ?
C19 Ru2 N1 C10 121.4(4) . . . . ?
C18 Ru2 N1 C10 -141.3(4) . . . . ?
C2 Ru2 N1 C10 13.4(4) . . . . ?
Ru1 Ru2 N1 C10 -36.5(4) . . . . ?
C15 Ru1 C1 C10 -134.7(9) . . . . ?
C16 Ru1 C1 C10 25.1(5) . . . . ?
C2 Ru1 C1 C10 -111.6(6) . . . . ?
C3 Ru1 C1 C10 -151.4(5) . . . . ?
Ru2 Ru1 C1 C10 -64.8(4) . . . . ?
Ru3 Ru1 C1 C10 123.5(5) . . . . ?
C15 Ru1 C1 C2 -23.1(11) . . . . ?
C16 Ru1 C1 C2 136.7(4) . . . . ?
C3 Ru1 C1 C2 -39.8(4) . . . . ?
Ru2 Ru1 C1 C2 46.8(3) . . . . ?
Ru3 Ru1 C1 C2 -124.9(4) . . . . ?
C15 Ru1 C1 C5 88.0(10) . . . . ?
C16 Ru1 C1 C5 -112.1(4) . . . . ?
C2 Ru1 C1 C5 111.2(5) . . . . ?
C3 Ru1 C1 C5 71.4(4) . . . . ?
Ru2 Ru1 C1 C5 158.0(4) . . . . ?
Ru3 Ru1 C1 C5 -13.7(3) . . . . ?
C10 C1 C2 C3 179.4(5) . . . . ?
C5 C1 C2 C3 -7.8(7) . . . . ?
Ru1 C1 C2 C3 71.5(4) . . . . ?
C10 C1 C2 Ru2 30.1(6) . . . . ?
C5 C1 C2 Ru2 -157.2(4) . . . . ?
Ru1 C1 C2 Ru2 -77.9(3) . . . . ?
C10 C1 C2 Ru1 108.0(5) . . . . ?
C5 C1 C2 Ru1 -79.3(4) . . . . ?
C17 Ru2 C2 C3 18.1(6) . . . . ?
C19 Ru2 C2 C3 109.6(6) . . . . ?
C18 Ru2 C2 C3 -74.3(9) . . . . ?
N1 Ru2 C2 C3 -160.1(6) . . . . ?
Ru1 Ru2 C2 C3 -65.7(5) . . . . ?
C17 Ru2 C2 C1 156.5(4) . . . . ?
C19 Ru2 C2 C1 -111.9(4) . . . . ?
C18 Ru2 C2 C1 64.2(8) . . . . ?
N1 Ru2 C2 C1 -21.6(4) . . . . ?
Ru1 Ru2 C2 C1 72.7(4) . . . . ?
C17 Ru2 C2 Ru1 83.8(3) . . . . ?
C19 Ru2 C2 Ru1 175.4(2) . . . . ?
C18 Ru2 C2 Ru1 -8.6(7) . . . . ?
N1 Ru2 C2 Ru1 -94.4(2) . . . . ?
C15 Ru1 C2 C3 60.6(5) . . . . ?
C16 Ru1 C2 C3 -172.7(4) . . . . ?
C1 Ru1 C2 C3 -111.8(5) . . . . ?
Ru2 Ru1 C2 C3 136.7(4) . . . . ?
Ru3 Ru1 C2 C3 -54.5(4) . . . . ?
C15 Ru1 C2 C1 172.4(4) . . . . ?
C16 Ru1 C2 C1 -60.9(5) . . . . ?
C3 Ru1 C2 C1 111.8(5) . . . . ?
Ru2 Ru1 C2 C1 -111.5(4) . . . . ?
Ru3 Ru1 C2 C1 57.3(4) . . . . ?
C15 Ru1 C2 Ru2 -76.1(3) . . . . ?
C16 Ru1 C2 Ru2 50.6(4) . . . . ?
C1 Ru1 C2 Ru2 111.5(4) . . . . ?
C3 Ru1 C2 Ru2 -136.7(4) . . . . ?
Ru3 Ru1 C2 Ru2 168.82(12) . . . . ?
C1 C2 C3 C4 8.1(7) . . . . ?
Ru2 C2 C3 C4 147.1(5) . . . . ?
Ru1 C2 C3 C4 78.8(4) . . . . ?
C1 C2 C3 Ru1 -70.7(4) . . . . ?
Ru2 C2 C3 Ru1 68.3(5) . . . . ?
C15 Ru1 C3 C2 -134.2(4) . . . . ?
C16 Ru1 C3 C2 25.9(14) . . . . ?
C1 Ru1 C3 C2 41.2(4) . . . . ?
Ru2 Ru1 C3 C2 -30.8(3) . . . . ?
Ru3 Ru1 C3 C2 127.4(4) . . . . ?
C15 Ru1 C3 C4 113.7(4) . . . . ?
C16 Ru1 C3 C4 -86.3(13) . . . . ?
C2 Ru1 C3 C4 -112.1(5) . . . . ?
C1 Ru1 C3 C4 -70.9(4) . . . . ?
Ru2 Ru1 C3 C4 -142.9(4) . . . . ?
Ru3 Ru1 C3 C4 15.3(4) . . . . ?
C2 C3 C4 C9 -178.5(6) . . . . ?
Ru1 C3 C4 C9 -114.9(7) . . . . ?
C2 C3 C4 C5 -5.4(7) . . . . ?
Ru1 C3 C4 C5 58.3(4) . . . . ?
C2 C3 C4 Ru3 -86.3(6) . . . . ?
Ru1 C3 C4 Ru3 -22.7(5) . . . . ?
C21 Ru3 C4 C9 70.2(5) . . . . ?
C20 Ru3 C4 C9 -165.3(5) . . . . ?
C7 Ru3 C4 C9 -66.7(5) . . . . ?
C8 Ru3 C4 C9 -30.7(4) . . . . ?
C6 Ru3 C4 C9 -104.0(5) . . . . ?
C5 Ru3 C4 C9 -132.4(6) . . . . ?
Ru1 Ru3 C4 C9 148.2(5) . . . . ?
C21 Ru3 C4 C3 -57.4(6) . . . . ?
C20 Ru3 C4 C3 67.1(8) . . . . ?
C7 Ru3 C4 C3 165.7(6) . . . . ?
C8 Ru3 C4 C3 -158.2(7) . . . . ?
C6 Ru3 C4 C3 128.5(6) . . . . ?
C9 Ru3 C4 C3 -127.6(8) . . . . ?
C5 Ru3 C4 C3 100.0(7) . . . . ?
Ru1 Ru3 C4 C3 20.7(5) . . . . ?
C21 Ru3 C4 C5 -157.4(4) . . . . ?
C20 Ru3 C4 C5 -32.9(6) . . . . ?
C7 Ru3 C4 C5 65.7(4) . . . . ?
C8 Ru3 C4 C5 101.8(4) . . . . ?
C6 Ru3 C4 C5 28.5(4) . . . . ?
C9 Ru3 C4 C5 132.4(6) . . . . ?
Ru1 Ru3 C4 C5 -79.3(3) . . . . ?
C10 C1 C5 C6 -11.2(12) . . . . ?
C2 C1 C5 C6 177.4(7) . . . . ?
Ru1 C1 C5 C6 113.7(7) . . . . ?
C10 C1 C5 C4 175.9(6) . . . . ?
C2 C1 C5 C4 4.5(6) . . . . ?
Ru1 C1 C5 C4 -59.2(4) . . . . ?
C10 C1 C5 Ru3 -104.5(7) . . . . ?
C2 C1 C5 Ru3 84.1(6) . . . . ?
Ru1 C1 C5 Ru3 20.4(5) . . . . ?
C9 C4 C5 C6 0.4(9) . . . . ?
C3 C4 C5 C6 -173.8(6) . . . . ?
Ru3 C4 C5 C6 -51.5(5) . . . . ?
C9 C4 C5 C1 174.6(5) . . . . ?
C3 C4 C5 C1 0.4(6) . . . . ?
Ru3 C4 C5 C1 122.7(4) . . . . ?
C9 C4 C5 Ru3 51.9(5) . . . . ?
C3 C4 C5 Ru3 -122.3(5) . . . . ?
C21 Ru3 C5 C6 169.6(5) . . . . ?
C20 Ru3 C5 C6 -67.4(5) . . . . ?
C7 Ru3 C5 C6 31.3(4) . . . . ?
C8 Ru3 C5 C6 67.5(5) . . . . ?
C9 Ru3 C5 C6 103.9(5) . . . . ?
C4 Ru3 C5 C6 132.0(6) . . . . ?
Ru1 Ru3 C5 C6 -148.9(5) . . . . ?
C21 Ru3 C5 C1 -60.1(8) . . . . ?
C20 Ru3 C5 C1 62.9(6) . . . . ?
C7 Ru3 C5 C1 161.6(6) . . . . ?
C8 Ru3 C5 C1 -162.2(6) . . . . ?
C6 Ru3 C5 C1 130.3(8) . . . . ?
C9 Ru3 C5 C1 -125.8(6) . . . . ?
C4 Ru3 C5 C1 -97.7(6) . . . . ?
Ru1 Ru3 C5 C1 -18.5(5) . . . . ?
C21 Ru3 C5 C4 37.6(6) . . . . ?
C20 Ru3 C5 C4 160.6(4) . . . . ?
C7 Ru3 C5 C4 -100.7(4) . . . . ?
C8 Ru3 C5 C4 -64.5(4) . . . . ?
C6 Ru3 C5 C4 -132.0(6) . . . . ?
C9 Ru3 C5 C4 -28.1(4) . . . . ?
Ru1 Ru3 C5 C4 79.1(3) . . . . ?
C1 C5 C6 C7 -177.4(6) . . . . ?
C4 C5 C6 C7 -5.3(9) . . . . ?
Ru3 C5 C6 C7 -58.9(5) . . . . ?
C1 C5 C6 Ru3 -118.6(7) . . . . ?
C4 C5 C6 Ru3 53.6(5) . . . . ?
C21 Ru3 C6 C7 37(3) . . . . ?
C20 Ru3 C6 C7 -110.2(5) . . . . ?
C8 Ru3 C6 C7 28.9(4) . . . . ?
C9 Ru3 C6 C7 64.7(5) . . . . ?
C4 Ru3 C6 C7 99.5(5) . . . . ?
C5 Ru3 C6 C7 128.2(7) . . . . ?
Ru1 Ru3 C6 C7 154.7(4) . . . . ?
C21 Ru3 C6 C5 -92(3) . . . . ?
C20 Ru3 C6 C5 121.7(4) . . . . ?
C7 Ru3 C6 C5 -128.2(7) . . . . ?
C8 Ru3 C6 C5 -99.3(5) . . . . ?
C9 Ru3 C6 C5 -63.5(4) . . . . ?
C4 Ru3 C6 C5 -28.7(4) . . . . ?
Ru1 Ru3 C6 C5 26.5(4) . . . . ?
C5 C6 C7 C8 4.5(10) . . . . ?
Ru3 C6 C7 C8 -57.4(6) . . . . ?
C5 C6 C7 Ru3 62.0(6) . . . . ?
C21 Ru3 C7 C8 -43.5(7) . . . . ?
C20 Ru3 C7 C8 -150.9(5) . . . . ?
C6 Ru3 C7 C8 131.1(7) . . . . ?
C9 Ru3 C7 C8 28.9(4) . . . . ?
C4 Ru3 C7 C8 64.6(4) . . . . ?
C5 Ru3 C7 C8 100.8(5) . . . . ?
Ru1 Ru3 C7 C8 100.6(4) . . . . ?
C21 Ru3 C7 C6 -174.6(5) . . . . ?
C20 Ru3 C7 C6 78.0(5) . . . . ?
C8 Ru3 C7 C6 -131.1(7) . . . . ?
C9 Ru3 C7 C6 -102.2(5) . . . . ?
C4 Ru3 C7 C6 -66.5(4) . . . . ?
C5 Ru3 C7 C6 -30.4(4) . . . . ?
Ru1 Ru3 C7 C6 -30.6(5) . . . . ?
C6 C7 C8 C9 1.3(11) . . . . ?
Ru3 C7 C8 C9 -56.0(6) . . . . ?
C6 C7 C8 Ru3 57.3(6) . . . . ?
C21 Ru3 C8 C7 151.3(5) . . . . ?
C20 Ru3 C8 C7 42.7(6) . . . . ?
C6 Ru3 C8 C7 -29.6(4) . . . . ?
C9 Ru3 C8 C7 -131.7(7) . . . . ?
C4 Ru3 C8 C7 -101.6(5) . . . . ?
C5 Ru3 C8 C7 -65.6(4) . . . . ?
Ru1 Ru3 C8 C7 -102.7(4) . . . . ?
C21 Ru3 C8 C9 -77.1(5) . . . . ?
C20 Ru3 C8 C9 174.4(5) . . . . ?
C7 Ru3 C8 C9 131.7(7) . . . . ?
C6 Ru3 C8 C9 102.1(5) . . . . ?
C4 Ru3 C8 C9 30.1(4) . . . . ?
C5 Ru3 C8 C9 66.1(4) . . . . ?
Ru1 Ru3 C8 C9 29.0(5) . . . . ?
C7 C8 C9 C4 -6.3(10) . . . . ?
Ru3 C8 C9 C4 -61.7(6) . . . . ?
C7 C8 C9 Ru3 55.3(6) . . . . ?
C3 C4 C9 C8 177.9(6) . . . . ?
C5 C4 C9 C8 5.4(9) . . . . ?
Ru3 C4 C9 C8 59.2(6) . . . . ?
C3 C4 C9 Ru3 118.8(7) . . . . ?
C5 C4 C9 Ru3 -53.7(5) . . . . ?
C21 Ru3 C9 C8 111.9(5) . . . . ?
C20 Ru3 C9 C8 -27(2) . . . . ?
C7 Ru3 C9 C8 -28.8(4) . . . . ?
C6 Ru3 C9 C8 -65.2(5) . . . . ?
C4 Ru3 C9 C8 -128.7(7) . . . . ?
C5 Ru3 C9 C8 -100.3(5) . . . . ?
Ru1 Ru3 C9 C8 -155.7(4) . . . . ?
C21 Ru3 C9 C4 -119.4(5) . . . . ?
C20 Ru3 C9 C4 101(2) . . . . ?
C7 Ru3 C9 C4 100.0(5) . . . . ?
C8 Ru3 C9 C4 128.7(7) . . . . ?
C6 Ru3 C9 C4 63.5(4) . . . . ?
C5 Ru3 C9 C4 28.5(4) . . . . ?
Ru1 Ru3 C9 C4 -27.0(4) . . . . ?
C14 N1 C10 C11 -0.9(9) . . . . ?
Ru2 N1 C10 C11 -176.9(5) . . . . ?
C14 N1 C10 C1 175.0(5) . . . . ?
Ru2 N1 C10 C1 -1.0(6) . . . . ?
C2 C1 C10 N1 -19.2(8) . . . . ?
C5 C1 C10 N1 170.1(6) . . . . ?
Ru1 C1 C10 N1 56.4(6) . . . . ?
C2 C1 C10 C11 156.5(6) . . . . ?
C5 C1 C10 C11 -14.2(11) . . . . ?
Ru1 C1 C10 C11 -128.0(6) . . . . ?
N1 C10 C11 C12 0.4(9) . . . . ?
C1 C10 C11 C12 -174.9(6) . . . . ?
C10 C11 C12 C13 0.8(10) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
C10 N1 C14 C13 0.1(9) . . . . ?
Ru2 N1 C14 C13 175.1(5) . . . . ?
C10 N1 C14 Br1 -179.0(4) . . . . ?
Ru2 N1 C14 Br1 -4.0(8) . . . . ?
C12 C13 C14 N1 1.1(11) . . . . ?
C12 C13 C14 Br1 -179.8(5) . . . . ?
C16 Ru1 C15 O1 -76(33) . . . . ?
C2 Ru1 C15 O1 67(33) . . . . ?
C1 Ru1 C15 O1 84(33) . . . . ?
C3 Ru1 C15 O1 99(33) . . . . ?
Ru2 Ru1 C15 O1 20(33) . . . . ?
Ru3 Ru1 C15 O1 -176(100) . . . . ?
C15 Ru1 C16 O2 72(13) . . . . ?
C2 Ru1 C16 O2 -68(13) . . . . ?
C1 Ru1 C16 O2 -102(13) . . . . ?
C3 Ru1 C16 O2 -88(13) . . . . ?
Ru2 Ru1 C16 O2 -33(13) . . . . ?
Ru3 Ru1 C16 O2 172(13) . . . . ?
C19 Ru2 C17 O3 -63(8) . . . . ?
C18 Ru2 C17 O3 -160(8) . . . . ?
C2 Ru2 C17 O3 45(8) . . . . ?
N1 Ru2 C17 O3 54(9) . . . . ?
Ru1 Ru2 C17 O3 95(8) . . . . ?
C17 Ru2 C18 O4 -52(12) . . . . ?
C19 Ru2 C18 O4 -144(12) . . . . ?
C2 Ru2 C18 O4 40(12) . . . . ?
N1 Ru2 C18 O4 122(12) . . . . ?
Ru1 Ru2 C18 O4 33(12) . . . . ?
C17 Ru2 C19 O5 19(6) . . . . ?
C18 Ru2 C19 O5 112(6) . . . . ?
C2 Ru2 C19 O5 -70(6) . . . . ?
N1 Ru2 C19 O5 -150(6) . . . . ?
Ru1 Ru2 C19 O5 -61(6) . . . . ?
C21 Ru3 C20 O6 147(76) . . . . ?
C7 Ru3 C20 O6 -72(76) . . . . ?
C8 Ru3 C20 O6 -96(76) . . . . ?
C6 Ru3 C20 O6 -36(76) . . . . ?
C9 Ru3 C20 O6 -73(76) . . . . ?
C4 Ru3 C20 O6 16(76) . . . . ?
C5 Ru3 C20 O6 -4(76) . . . . ?
Ru1 Ru3 C20 O6 55(76) . . . . ?
C20 Ru3 C21 O7 -130(100) . . . . ?
C7 Ru3 C21 O7 115(100) . . . . ?
C8 Ru3 C21 O7 90(100) . . . . ?
C6 Ru3 C21 O7 83(100) . . . . ?
C9 Ru3 C21 O7 55(100) . . . . ?
C4 Ru3 C21 O7 22(100) . . . . ?
C5 Ru3 C21 O7 -1(100) . . . . ?
Ru1 Ru3 C21 O7 -35(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 972419'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_11

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 O4 Ru2'
_chemical_formula_weight         544.47

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           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                   9.241(6)
_cell_length_b                   13.168(9)
_cell_length_c                   8.138(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.245(9)
_cell_angle_gamma                90.00
_cell_volume                     916.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4065
_cell_measurement_theta_min      2.839
_cell_measurement_theta_max      28.112

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_T_max  0.8244
_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            4677
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.50
_reflns_number_total             1701
_reflns_number_gt                1590
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0549P)²+0.1474P] 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     SHELXL
_refine_ls_extinction_coef       0.051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1701
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_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
C1 C 0.7032(4) 0.1024(3) 0.4292(4) 0.0494(8) Uani 1 1 d . . .
H1 H 0.6666 0.1535 0.4922 0.059 Uiso 1 1 calc R . .
C2 C 0.6807(4) -0.0037(3) 0.4337(5) 0.0530(9) Uani 1 1 d . . .
H2 H 0.6226 -0.0380 0.4965 0.064 Uiso 1 1 calc R . .
C3 C 0.7612(4) -0.0515(2) 0.3408(5) 0.0445(8) Uani 1 1 d . . .
H3 H 0.7662 -0.1251 0.3252 0.053 Uiso 1 1 calc R . .
C4 C 0.8536(3) 0.0227(2) 0.2952(4) 0.0366(6) Uani 1 1 d . . .
C5 C 0.9656(3) 0.0170(3) 0.2190(4) 0.0463(7) Uani 1 1 d . . .
H5 H 0.9922 -0.0454 0.1851 0.056 Uiso 1 1 calc R . .
C6 C 1.0353(4) 0.1034(3) 0.1947(5) 0.0573(9) Uani 1 1 d . . .
H6 H 1.1108 0.0994 0.1452 0.069 Uiso 1 1 calc R . .
C7 C 0.9957(4) 0.1984(3) 0.2430(4) 0.0568(10) Uani 1 1 d . . .
H7 H 1.0458 0.2561 0.2248 0.068 Uiso 1 1 calc R . .
C8 C 0.8865(4) 0.2087(3) 0.3152(5) 0.0507(8) Uani 1 1 d . . .
H8 H 0.8593 0.2725 0.3434 0.061 Uiso 1 1 calc R . .
C9 C 0.8149(3) 0.1202(2) 0.3469(4) 0.0380(6) Uani 1 1 d . . .
C10 C 0.5987(4) 0.0435(2) -0.0912(4) 0.0397(7) Uani 1 1 d . . .
C11 C 0.4457(4) 0.1661(3) 0.0759(5) 0.0558(9) Uani 1 1 d . . .
O1 O 0.3655(4) 0.2354(2) 0.0332(6) 0.1018(13) Uani 1 1 d . . .
O2 O 0.6782(4) 0.0821(3) -0.1553(4) 0.0691(8) Uani 1 1 d . . .
Ru1 Ru 0.57791(2) 0.054756(16) 0.15151(3) 0.03240(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
C1 C2 1.416(6) . ?
C1 C9 1.446(5) . ?
C1 Ru1 2.205(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.395(6) . ?
C2 Ru1 2.262(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.437(5) . ?
C3 Ru1 2.286(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.395(5) . ?
C4 C9 1.437(4) . ?
C4 Ru1 2.405(3) . ?
C5 C6 1.358(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.353(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.411(5) . ?
C8 H8 0.9300 . ?
C9 Ru1 2.330(3) . ?
C10 O2 1.166(4) . ?
C10 Ru1 1.994(3) 3_655 ?
C10 Ru1 2.061(4) . ?
C11 O1 1.144(4) . ?
C11 Ru1 1.857(4) . ?
Ru1 C10 1.994(3) 3_655 ?
Ru1 Ru1 2.7468(14) 3_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
C2 C1 C9 108.0(3) . . ?
C2 C1 Ru1 73.74(18) . . ?
C9 C1 Ru1 76.18(18) . . ?
C2 C1 H1 125.5 . . ?
C9 C1 H1 125.5 . . ?
Ru1 C1 H1 125.5 . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 Ru1 73.1(2) . . ?
C1 C2 Ru1 69.34(18) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Ru1 C2 H2 125.7 . . ?
C2 C3 C4 108.9(3) . . ?
C2 C3 Ru1 71.2(2) . . ?
C4 C3 Ru1 76.74(17) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 H3 125.2 . . ?
Ru1 C3 H3 125.2 . . ?
C5 C4 C3 133.8(3) . . ?
C5 C4 C9 119.2(3) . . ?
C3 C4 C9 107.1(3) . . ?
C5 C4 Ru1 128.4(2) . . ?
C3 C4 Ru1 67.70(17) . . ?
C9 C4 Ru1 69.52(15) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C4 119.8(3) . . ?
C8 C9 C1 133.2(3) . . ?
C4 C9 C1 107.0(3) . . ?
C8 C9 Ru1 124.4(2) . . ?
C4 C9 Ru1 75.18(15) . . ?
C1 C9 Ru1 66.76(17) . . ?
O2 C10 Ru1 140.2(3) . 3_655 ?
O2 C10 Ru1 134.5(3) . . ?
Ru1 C10 Ru1 85.27(12) 3_655 . ?
O1 C11 Ru1 178.4(4) . . ?
C11 Ru1 C10 93.22(17) . 3_655 ?
C11 Ru1 C10 91.57(16) . . ?
C10 Ru1 C10 94.73(12) 3_655 . ?
C11 Ru1 C1 98.00(15) . . ?
C10 Ru1 C1 120.04(14) 3_655 . ?
C10 Ru1 C1 143.07(14) . . ?
C11 Ru1 C2 125.14(16) . . ?
C10 Ru1 C2 91.08(13) 3_655 . ?
C10 Ru1 C2 142.45(15) . . ?
C1 Ru1 C2 36.93(16) . . ?
C11 Ru1 C3 158.90(15) . . ?
C10 Ru1 C3 95.58(14) 3_655 . ?
C10 Ru1 C3 106.72(14) . . ?
C1 Ru1 C3 61.04(13) . . ?
C2 Ru1 C3 35.73(14) . . ?
C11 Ru1 C9 105.35(14) . . ?
C10 Ru1 C9 151.46(12) 3_655 . ?
C10 Ru1 C9 106.01(12) . . ?
C1 Ru1 C9 37.06(12) . . ?
C2 Ru1 C9 60.54(12) . . ?
C3 Ru1 C9 60.08(11) . . ?
C11 Ru1 C4 137.94(14) . . ?
C10 Ru1 C4 128.62(12) 3_655 . ?
C10 Ru1 C4 89.27(12) . . ?
C1 Ru1 C4 60.18(12) . . ?
C2 Ru1 C4 59.08(12) . . ?
C3 Ru1 C4 35.56(11) . . ?
C9 Ru1 C4 35.29(10) . . ?
C11 Ru1 Ru1 93.52(12) . 3_655 ?
C10 Ru1 Ru1 48.40(10) 3_655 3_655 ?
C10 Ru1 Ru1 46.33(9) . 3_655 ?
C1 Ru1 Ru1 164.38(11) . 3_655 ?
C2 Ru1 Ru1 127.49(11) . 3_655 ?
C3 Ru1 Ru1 106.65(10) . 3_655 ?
C9 Ru1 Ru1 147.62(7) . 3_655 ?
C4 Ru1 Ru1 116.33(7) . 3_655 ?

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
C9 C1 C2 C3 -6.2(3) . . . . ?
Ru1 C1 C2 C3 62.9(2) . . . . ?
C9 C1 C2 Ru1 -69.1(2) . . . . ?
C1 C2 C3 C4 7.5(4) . . . . ?
Ru1 C2 C3 C4 68.1(2) . . . . ?
C1 C2 C3 Ru1 -60.6(2) . . . . ?
C2 C3 C4 C5 173.1(3) . . . . ?
Ru1 C3 C4 C5 -122.4(3) . . . . ?
C2 C3 C4 C9 -5.9(3) . . . . ?
Ru1 C3 C4 C9 58.57(19) . . . . ?
C2 C3 C4 Ru1 -64.5(2) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C9 C4 C5 C6 -0.2(4) . . . . ?
Ru1 C4 C5 C6 85.9(3) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
C7 C8 C9 C4 -2.7(4) . . . . ?
C7 C8 C9 C1 176.0(3) . . . . ?
C7 C8 C9 Ru1 -94.8(3) . . . . ?
C5 C4 C9 C8 1.9(4) . . . . ?
C3 C4 C9 C8 -178.9(3) . . . . ?
Ru1 C4 C9 C8 -121.5(3) . . . . ?
C5 C4 C9 C1 -177.1(3) . . . . ?
C3 C4 C9 C1 2.1(3) . . . . ?
Ru1 C4 C9 C1 59.5(2) . . . . ?
C5 C4 C9 Ru1 123.4(2) . . . . ?
C3 C4 C9 Ru1 -57.4(2) . . . . ?
C2 C1 C9 C8 -176.4(3) . . . . ?
Ru1 C1 C9 C8 116.1(3) . . . . ?
C2 C1 C9 C4 2.4(3) . . . . ?
Ru1 C1 C9 C4 -65.03(19) . . . . ?
C2 C1 C9 Ru1 67.5(2) . . . . ?
O1 C11 Ru1 C10 115(15) . . . 3_655 ?
O1 C11 Ru1 C10 -150(15) . . . . ?
O1 C11 Ru1 C1 -6(15) . . . . ?
O1 C11 Ru1 C2 22(15) . . . . ?
O1 C11 Ru1 C3 1(15) . . . . ?
O1 C11 Ru1 C9 -43(15) . . . . ?
O1 C11 Ru1 C4 -59(15) . . . . ?
O1 C11 Ru1 Ru1 164(15) . . . 3_655 ?
O2 C10 Ru1 C11 84.8(4) . . . . ?
Ru1 C10 Ru1 C11 -93.36(16) 3_655 . . . ?
O2 C10 Ru1 C10 178.2(5) . . . 3_655 ?
Ru1 C10 Ru1 C10 0.0 3_655 . . 3_655 ?
O2 C10 Ru1 C1 -20.7(5) . . . . ?
Ru1 C10 Ru1 C1 161.07(17) 3_655 . . . ?
O2 C10 Ru1 C2 -83.8(5) . . . . ?
Ru1 C10 Ru1 C2 98.0(2) 3_655 . . . ?
O2 C10 Ru1 C3 -84.5(4) . . . . ?
Ru1 C10 Ru1 C3 97.28(14) 3_655 . . . ?
O2 C10 Ru1 C9 -21.6(4) . . . . ?
Ru1 C10 Ru1 C9 160.18(10) 3_655 . . . ?
O2 C10 Ru1 C4 -53.1(4) . . . . ?
Ru1 C10 Ru1 C4 128.70(12) 3_655 . . . ?
O2 C10 Ru1 Ru1 178.2(5) . . . 3_655 ?
C2 C1 Ru1 C11 141.3(2) . . . . ?
C9 C1 Ru1 C11 -104.9(2) . . . . ?
C2 C1 Ru1 C10 42.9(2) . . . 3_655 ?
C9 C1 Ru1 C10 156.65(18) . . . 3_655 ?
C2 C1 Ru1 C10 -115.2(2) . . . . ?
C9 C1 Ru1 C10 -1.4(3) . . . . ?
C9 C1 Ru1 C2 113.8(3) . . . . ?
C2 C1 Ru1 C3 -36.1(2) . . . . ?
C9 C1 Ru1 C3 77.7(2) . . . . ?
C2 C1 Ru1 C9 -113.8(3) . . . . ?
C2 C1 Ru1 C4 -77.1(2) . . . . ?
C9 C1 Ru1 C4 36.68(17) . . . . ?
C2 C1 Ru1 Ru1 4.2(4) . . . 3_655 ?
C9 C1 Ru1 Ru1 117.9(3) . . . 3_655 ?
C3 C2 Ru1 C11 -167.2(2) . . . . ?
C1 C2 Ru1 C11 -49.2(3) . . . . ?
C3 C2 Ru1 C10 98.1(2) . . . 3_655 ?
C1 C2 Ru1 C10 -143.9(2) . . . 3_655 ?
C3 C2 Ru1 C10 -1.1(3) . . . . ?
C1 C2 Ru1 C10 116.9(2) . . . . ?
C3 C2 Ru1 C1 -118.0(3) . . . . ?
C1 C2 Ru1 C3 118.0(3) . . . . ?
C3 C2 Ru1 C9 -78.7(2) . . . . ?
C1 C2 Ru1 C9 39.30(18) . . . . ?
C3 C2 Ru1 C4 -37.69(18) . . . . ?
C1 C2 Ru1 C4 80.3(2) . . . . ?
C3 C2 Ru1 Ru1 63.4(2) . . . 3_655 ?
C1 C2 Ru1 Ru1 -178.59(15) . . . 3_655 ?
C2 C3 Ru1 C11 30.1(5) . . . . ?
C4 C3 Ru1 C11 -85.5(5) . . . . ?
C2 C3 Ru1 C10 -84.1(2) . . . 3_655 ?
C4 C3 Ru1 C10 160.35(19) . . . 3_655 ?
C2 C3 Ru1 C10 179.3(2) . . . . ?
C4 C3 Ru1 C10 63.7(2) . . . . ?
C2 C3 Ru1 C1 37.3(2) . . . . ?
C4 C3 Ru1 C1 -78.3(2) . . . . ?
C4 C3 Ru1 C2 -115.6(3) . . . . ?
C2 C3 Ru1 C9 80.1(2) . . . . ?
C4 C3 Ru1 C9 -35.48(17) . . . . ?
C2 C3 Ru1 C4 115.6(3) . . . . ?
C2 C3 Ru1 Ru1 -132.23(18) . . . 3_655 ?
C4 C3 Ru1 Ru1 112.19(17) . . . 3_655 ?
C8 C9 Ru1 C11 -44.6(3) . . . . ?
C4 C9 Ru1 C11 -160.9(2) . . . . ?
C1 C9 Ru1 C11 82.9(2) . . . . ?
C8 C9 Ru1 C10 -173.4(3) . . . 3_655 ?
C4 C9 Ru1 C10 70.4(3) . . . 3_655 ?
C1 C9 Ru1 C10 -45.9(3) . . . 3_655 ?
C8 C9 Ru1 C10 51.6(3) . . . . ?
C4 C9 Ru1 C10 -64.6(2) . . . . ?
C1 C9 Ru1 C10 179.1(2) . . . . ?
C8 C9 Ru1 C1 -127.5(4) . . . . ?
C4 C9 Ru1 C1 116.2(3) . . . . ?
C8 C9 Ru1 C2 -166.6(3) . . . . ?
C4 C9 Ru1 C2 77.1(2) . . . . ?
C1 C9 Ru1 C2 -39.2(2) . . . . ?
C8 C9 Ru1 C3 152.0(3) . . . . ?
C4 C9 Ru1 C3 35.74(19) . . . . ?
C1 C9 Ru1 C3 -80.5(2) . . . . ?
C8 C9 Ru1 C4 116.3(3) . . . . ?
C1 C9 Ru1 C4 -116.2(3) . . . . ?
C8 C9 Ru1 Ru1 78.9(3) . . . 3_655 ?
C4 C9 Ru1 Ru1 -37.4(3) . . . 3_655 ?
C1 C9 Ru1 Ru1 -153.64(17) . . . 3_655 ?
C5 C4 Ru1 C11 -83.4(4) . . . . ?
C3 C4 Ru1 C11 147.6(3) . . . . ?
C9 C4 Ru1 C11 28.2(3) . . . . ?
C5 C4 Ru1 C10 103.6(3) . . . 3_655 ?
C3 C4 Ru1 C10 -25.4(2) . . . 3_655 ?
C9 C4 Ru1 C10 -144.83(19) . . . 3_655 ?
C5 C4 Ru1 C10 8.1(3) . . . . ?
C3 C4 Ru1 C10 -120.8(2) . . . . ?
C9 C4 Ru1 C10 119.70(19) . . . . ?
C5 C4 Ru1 C1 -150.1(3) . . . . ?
C3 C4 Ru1 C1 80.9(2) . . . . ?
C9 C4 Ru1 C1 -38.54(19) . . . . ?
C5 C4 Ru1 C2 166.8(3) . . . . ?
C3 C4 Ru1 C2 37.9(2) . . . . ?
C9 C4 Ru1 C2 -81.6(2) . . . . ?
C5 C4 Ru1 C3 129.0(4) . . . . ?
C9 C4 Ru1 C3 -119.5(3) . . . . ?
C5 C4 Ru1 C9 -111.6(4) . . . . ?
C3 C4 Ru1 C9 119.5(3) . . . . ?
C5 C4 Ru1 Ru1 47.2(3) . . . 3_655 ?
C3 C4 Ru1 Ru1 -81.8(2) . . . 3_655 ?
C9 C4 Ru1 Ru1 158.73(15) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.182
_database_code_depnum_ccdc_archive 'CCDC 968698'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_140103f

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 Br N O5 Ru2'
_chemical_formula_weight         716.46

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'
N N 0.0061 0.0033 '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                   13.5255(13)
_cell_length_b                   12.8602(9)
_cell_length_c                   15.6149(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.691(2)
_cell_angle_gamma                90.00
_cell_volume                     2467.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3458
_cell_measurement_theta_min      2.649
_cell_measurement_theta_max      26.645

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_T_max  0.7057
_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            12019
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4350
_reflns_number_gt                3204
_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)+(0.0744P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.87272(4) 0.81998(4) 0.73086(3) 0.03435(17) Uani 1 1 d . . .
Ru2 Ru 0.80754(4) 0.61060(4) 0.69224(3) 0.03342(17) Uani 1 1 d . . .
Br1 Br 0.65079(8) 0.47771(6) 0.46822(6) 0.0732(3) Uani 1 1 d . . .
N1 N 0.6667(4) 0.6656(4) 0.5637(3) 0.0355(12) Uani 1 1 d . . .
O1 O 1.0989(4) 0.8161(4) 0.8887(4) 0.0724(16) Uani 1 1 d . . .
O2 O 0.9635(5) 0.8235(5) 0.5841(4) 0.0786(18) Uani 1 1 d . . .
O3 O 0.9345(5) 0.5753(5) 0.5694(4) 0.0748(16) Uani 1 1 d . . .
O4 O 1.0026(5) 0.5762(4) 0.8755(4) 0.0688(15) Uani 1 1 d . . .
O5 O 0.7406(5) 0.3851(4) 0.6953(4) 0.0618(14) Uani 1 1 d . . .
C1 C 0.6099(6) 0.6149(5) 0.4818(4) 0.0427(16) Uani 1 1 d . . .
C2 C 0.5257(6) 0.6564(6) 0.4062(5) 0.0534(19) Uani 1 1 d . . .
H2 H 0.4907 0.6176 0.3515 0.064 Uiso 1 1 calc R . .
C3 C 0.4933(5) 0.7555(6) 0.4117(5) 0.0508(17) Uani 1 1 d . . .
H3 H 0.4354 0.7852 0.3613 0.061 Uiso 1 1 calc R . .
C4 C 0.5480(5) 0.8105(5) 0.4933(5) 0.0434(16) Uani 1 1 d . . .
H4 H 0.5267 0.8782 0.4982 0.052 Uiso 1 1 calc R . .
C5 C 0.6343(5) 0.7665(5) 0.5683(4) 0.0346(14) Uani 1 1 d . . .
C6 C 0.6940(5) 0.8212(4) 0.6582(4) 0.0352(14) Uani 1 1 d . . .
C7 C 0.7207(5) 0.7713(5) 0.7487(4) 0.0337(13) Uani 1 1 d . . .
C8 C 0.7769(5) 0.8464(5) 0.8180(4) 0.0393(15) Uani 1 1 d . . .
H8 H 0.8103 0.8339 0.8825 0.047 Uiso 1 1 calc R . .
C9 C 0.7747(5) 0.9454(5) 0.7736(4) 0.0399(15) Uani 1 1 d . . .
C10 C 0.7220(5) 0.9308(4) 0.6742(4) 0.0367(14) Uani 1 1 d . . .
C11 C 0.7103(6) 1.0160(5) 0.6123(5) 0.0425(16) Uani 1 1 d . . .
H11 H 0.6779 1.0075 0.5472 0.051 Uiso 1 1 calc R . .
C12 C 0.7488(6) 1.1116(5) 0.6526(6) 0.0537(19) Uani 1 1 d . . .
H12 H 0.7409 1.1681 0.6130 0.064 Uiso 1 1 calc R . .
C13 C 0.7990(6) 1.1276(5) 0.7498(5) 0.0524(18) Uani 1 1 d . . .
H13 H 0.8236 1.1936 0.7733 0.063 Uiso 1 1 calc R . .
C14 C 0.8125(6) 1.0460(5) 0.8113(5) 0.0491(17) Uani 1 1 d . . .
H14 H 0.8456 1.0566 0.8761 0.059 Uiso 1 1 calc R . .
C15 C 0.7036(5) 0.6615(4) 0.7603(4) 0.0345(14) Uani 1 1 d . . .
H15 H 0.6280 0.6436 0.7196 0.041 Uiso 1 1 calc R . .
C16 C 0.7282(6) 0.6291(5) 0.8612(4) 0.0433(16) Uani 1 1 d . . .
H16A H 0.8051 0.6394 0.9001 0.052 Uiso 1 1 calc R . .
H16B H 0.6880 0.6739 0.8853 0.052 Uiso 1 1 calc R . .
C17 C 0.6994(6) 0.5172(5) 0.8698(4) 0.0408(15) Uani 1 1 d . . .
C18 C 0.7791(6) 0.4432(6) 0.9121(5) 0.0567(19) Uani 1 1 d . . .
H18 H 0.8516 0.4640 0.9381 0.068 Uiso 1 1 calc R . .
C19 C 0.7558(9) 0.3403(6) 0.9173(6) 0.071(2) Uani 1 1 d . . .
H19 H 0.8117 0.2923 0.9447 0.085 Uiso 1 1 calc R . .
C20 C 0.6506(11) 0.3093(6) 0.8820(7) 0.085(3) Uani 1 1 d . . .
H20 H 0.6340 0.2401 0.8870 0.102 Uiso 1 1 calc R . .
C21 C 0.5671(8) 0.3809(7) 0.8383(6) 0.072(3) Uani 1 1 d . . .
H21 H 0.4949 0.3593 0.8129 0.086 Uiso 1 1 calc R . .
C22 C 0.5928(7) 0.4853(5) 0.8330(5) 0.0511(18) Uani 1 1 d . . .
H22 H 0.5374 0.5334 0.8045 0.061 Uiso 1 1 calc R . .
C23 C 1.0128(6) 0.8168(5) 0.8262(5) 0.0477(17) Uani 1 1 d . . .
C24 C 0.9288(6) 0.8216(5) 0.6393(5) 0.0517(18) Uani 1 1 d . . .
C25 C 0.8919(6) 0.5907(5) 0.6169(5) 0.0457(16) Uani 1 1 d . . .
C26 C 0.9299(6) 0.5912(5) 0.8068(5) 0.0423(15) Uani 1 1 d . . .
C27 C 0.7608(6) 0.4700(5) 0.6904(4) 0.0406(15) 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 C23 1.858(8) . ?
Ru1 C24 1.878(8) . ?
Ru1 C6 2.200(6) . ?
Ru1 C8 2.262(6) . ?
Ru1 C7 2.276(6) . ?
Ru1 C10 2.337(6) . ?
Ru1 C9 2.355(6) . ?
Ru1 Ru2 2.8192(7) . ?
Ru2 C26 1.878(7) . ?
Ru2 C27 1.912(7) . ?
Ru2 C25 1.969(7) . ?
Ru2 C15 2.186(6) . ?
Ru2 N1 2.228(5) . ?
Br1 C1 1.886(6) . ?
N1 C1 1.353(8) . ?
N1 C5 1.382(8) . ?
O1 C23 1.166(8) . ?
O2 C24 1.141(8) . ?
O3 C25 1.129(8) . ?
O4 C26 1.129(8) . ?
O5 C27 1.135(7) . ?
C1 C2 1.361(9) . ?
C2 C3 1.362(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.473(8) . ?
C6 C10 1.454(8) . ?
C6 C7 1.454(8) . ?
C7 C8 1.412(9) . ?
C7 C15 1.454(8) . ?
C8 C9 1.444(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.424(9) . ?
C9 C14 1.424(9) . ?
C10 C11 1.426(8) . ?
C11 C12 1.380(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.526(8) . ?
C15 H15 0.9800 . ?
C16 C17 1.511(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.373(10) . ?
C17 C18 1.382(9) . ?
C18 C19 1.370(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(10) . ?
C21 H21 0.9300 . ?
C22 H22 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
C23 Ru1 C24 90.5(3) . . ?
C23 Ru1 C6 161.2(3) . . ?
C24 Ru1 C6 108.3(3) . . ?
C23 Ru1 C8 99.8(3) . . ?
C24 Ru1 C8 166.2(3) . . ?
C6 Ru1 C8 61.8(2) . . ?
C23 Ru1 C7 124.6(3) . . ?
C24 Ru1 C7 140.3(3) . . ?
C6 Ru1 C7 37.9(2) . . ?
C8 Ru1 C7 36.2(2) . . ?
C23 Ru1 C10 138.8(3) . . ?
C24 Ru1 C10 105.7(3) . . ?
C6 Ru1 C10 37.2(2) . . ?
C8 Ru1 C10 60.5(2) . . ?
C7 Ru1 C10 61.6(2) . . ?
C23 Ru1 C9 107.1(3) . . ?
C24 Ru1 C9 131.5(3) . . ?
C6 Ru1 C9 60.9(2) . . ?
C8 Ru1 C9 36.4(2) . . ?
C7 Ru1 C9 60.6(2) . . ?
C10 Ru1 C9 35.3(2) . . ?
C23 Ru1 Ru2 105.9(2) . . ?
C24 Ru1 Ru2 92.1(2) . . ?
C6 Ru1 Ru2 73.64(15) . . ?
C8 Ru1 Ru2 93.75(16) . . ?
C7 Ru1 Ru2 62.97(15) . . ?
C10 Ru1 Ru2 110.86(15) . . ?
C9 Ru1 Ru2 123.51(16) . . ?
C26 Ru2 C27 92.5(3) . . ?
C26 Ru2 C25 92.9(3) . . ?
C27 Ru2 C25 98.0(3) . . ?
C26 Ru2 C15 93.8(3) . . ?
C27 Ru2 C15 90.8(2) . . ?
C25 Ru2 C15 168.6(2) . . ?
C26 Ru2 N1 169.1(2) . . ?
C27 Ru2 N1 97.7(2) . . ?
C25 Ru2 N1 89.6(2) . . ?
C15 Ru2 N1 82.0(2) . . ?
C26 Ru2 Ru1 81.42(19) . . ?
C27 Ru2 Ru1 168.11(18) . . ?
C25 Ru2 Ru1 92.56(19) . . ?
C15 Ru2 Ru1 79.47(15) . . ?
N1 Ru2 Ru1 87.87(13) . . ?
C1 N1 C5 115.8(5) . . ?
C1 N1 Ru2 129.2(4) . . ?
C5 N1 Ru2 115.0(4) . . ?
N1 C1 C2 124.7(6) . . ?
N1 C1 Br1 118.7(5) . . ?
C2 C1 Br1 116.6(5) . . ?
C1 C2 C3 119.2(7) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 121.0(6) . . ?
N1 C5 C6 116.0(5) . . ?
C4 C5 C6 123.0(6) . . ?
C10 C6 C7 108.6(5) . . ?
C10 C6 C5 128.8(5) . . ?
C7 C6 C5 122.0(5) . . ?
C10 C6 Ru1 76.5(4) . . ?
C7 C6 Ru1 73.9(3) . . ?
C5 C6 Ru1 122.4(4) . . ?
C8 C7 C6 106.2(5) . . ?
C8 C7 C15 129.2(5) . . ?
C6 C7 C15 124.2(5) . . ?
C8 C7 Ru1 71.4(3) . . ?
C6 C7 Ru1 68.2(3) . . ?
C15 C7 Ru1 118.7(4) . . ?
C7 C8 C9 109.9(5) . . ?
C7 C8 Ru1 72.4(3) . . ?
C9 C8 Ru1 75.3(3) . . ?
C7 C8 H8 125.1 . . ?
C9 C8 H8 125.1 . . ?
Ru1 C8 H8 118.9 . . ?
C10 C9 C14 120.0(6) . . ?
C10 C9 C8 107.9(5) . . ?
C14 C9 C8 132.2(6) . . ?
C10 C9 Ru1 71.6(3) . . ?
C14 C9 Ru1 126.3(5) . . ?
C8 C9 Ru1 68.3(3) . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 C6 107.0(5) . . ?
C11 C10 C6 132.9(6) . . ?
C9 C10 Ru1 73.0(4) . . ?
C11 C10 Ru1 123.9(4) . . ?
C6 C10 Ru1 66.3(3) . . ?
C12 C11 C10 117.5(6) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 123.1(6) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
C9 C14 H14 120.6 . . ?
C7 C15 C16 114.6(5) . . ?
C7 C15 Ru2 93.6(4) . . ?
C16 C15 Ru2 120.9(4) . . ?
C7 C15 H15 108.9 . . ?
C16 C15 H15 108.9 . . ?
Ru2 C15 H15 108.9 . . ?
C17 C16 C15 113.5(5) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C22 C17 C18 117.8(6) . . ?
C22 C17 C16 120.8(6) . . ?
C18 C17 C16 121.3(6) . . ?
C19 C18 C17 122.7(8) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C18 119.2(9) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.3(8) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.5(9) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 120.4(8) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O1 C23 Ru1 177.1(7) . . ?
O2 C24 Ru1 179.3(7) . . ?
O3 C25 Ru2 175.3(7) . . ?
O4 C26 Ru2 177.8(6) . . ?
O5 C27 Ru2 174.5(6) . . ?

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
C23 Ru1 Ru2 C26 13.9(3) . . . . ?
C24 Ru1 Ru2 C26 105.0(3) . . . . ?
C6 Ru1 Ru2 C26 -146.6(3) . . . . ?
C8 Ru1 Ru2 C26 -87.4(3) . . . . ?
C7 Ru1 Ru2 C26 -107.3(3) . . . . ?
C10 Ru1 Ru2 C26 -147.3(3) . . . . ?
C9 Ru1 Ru2 C26 -109.9(3) . . . . ?
C23 Ru1 Ru2 C27 73.5(10) . . . . ?
C24 Ru1 Ru2 C27 164.7(10) . . . . ?
C6 Ru1 Ru2 C27 -86.9(10) . . . . ?
C8 Ru1 Ru2 C27 -27.8(10) . . . . ?
C7 Ru1 Ru2 C27 -47.6(10) . . . . ?
C10 Ru1 Ru2 C27 -87.6(10) . . . . ?
C9 Ru1 Ru2 C27 -50.2(10) . . . . ?
C23 Ru1 Ru2 C25 -78.7(3) . . . . ?
C24 Ru1 Ru2 C25 12.4(3) . . . . ?
C6 Ru1 Ru2 C25 120.8(3) . . . . ?
C8 Ru1 Ru2 C25 180.0(3) . . . . ?
C7 Ru1 Ru2 C25 160.1(3) . . . . ?
C10 Ru1 Ru2 C25 120.2(3) . . . . ?
C9 Ru1 Ru2 C25 157.5(3) . . . . ?
C23 Ru1 Ru2 C15 109.4(3) . . . . ?
C24 Ru1 Ru2 C15 -159.4(3) . . . . ?
C6 Ru1 Ru2 C15 -51.0(2) . . . . ?
C8 Ru1 Ru2 C15 8.1(2) . . . . ?
C7 Ru1 Ru2 C15 -11.7(2) . . . . ?
C10 Ru1 Ru2 C15 -51.7(2) . . . . ?
C9 Ru1 Ru2 C15 -14.3(2) . . . . ?
C23 Ru1 Ru2 N1 -168.3(3) . . . . ?
C24 Ru1 Ru2 N1 -77.1(3) . . . . ?
C6 Ru1 Ru2 N1 31.3(2) . . . . ?
C8 Ru1 Ru2 N1 90.4(2) . . . . ?
C7 Ru1 Ru2 N1 70.6(2) . . . . ?
C10 Ru1 Ru2 N1 30.6(2) . . . . ?
C9 Ru1 Ru2 N1 68.0(2) . . . . ?
C26 Ru2 N1 C1 164.2(11) . . . . ?
C27 Ru2 N1 C1 -37.6(6) . . . . ?
C25 Ru2 N1 C1 60.4(6) . . . . ?
C15 Ru2 N1 C1 -127.4(6) . . . . ?
Ru1 Ru2 N1 C1 152.9(5) . . . . ?
C26 Ru2 N1 C5 -14.5(14) . . . . ?
C27 Ru2 N1 C5 143.6(4) . . . . ?
C25 Ru2 N1 C5 -118.4(4) . . . . ?
C15 Ru2 N1 C5 53.8(4) . . . . ?
Ru1 Ru2 N1 C5 -25.8(4) . . . . ?
C5 N1 C1 C2 0.0(9) . . . . ?
Ru2 N1 C1 C2 -178.7(5) . . . . ?
C5 N1 C1 Br1 178.5(4) . . . . ?
Ru2 N1 C1 Br1 -0.2(8) . . . . ?
N1 C1 C2 C3 -0.9(11) . . . . ?
Br1 C1 C2 C3 -179.5(5) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C1 N1 C5 C4 0.9(8) . . . . ?
Ru2 N1 C5 C4 179.9(5) . . . . ?
C1 N1 C5 C6 178.5(5) . . . . ?
Ru2 N1 C5 C6 -2.5(6) . . . . ?
C3 C4 C5 N1 -1.0(10) . . . . ?
C3 C4 C5 C6 -178.5(6) . . . . ?
N1 C5 C6 C10 145.9(6) . . . . ?
C4 C5 C6 C10 -36.6(10) . . . . ?
N1 C5 C6 C7 -43.6(8) . . . . ?
C4 C5 C6 C7 134.0(6) . . . . ?
N1 C5 C6 Ru1 47.0(7) . . . . ?
C4 C5 C6 Ru1 -135.5(5) . . . . ?
C23 Ru1 C6 C10 89.8(8) . . . . ?
C24 Ru1 C6 C10 -92.1(4) . . . . ?
C8 Ru1 C6 C10 77.5(4) . . . . ?
C7 Ru1 C6 C10 114.3(5) . . . . ?
C9 Ru1 C6 C10 35.8(3) . . . . ?
Ru2 Ru1 C6 C10 -178.9(3) . . . . ?
C23 Ru1 C6 C7 -24.5(9) . . . . ?
C24 Ru1 C6 C7 153.6(4) . . . . ?
C8 Ru1 C6 C7 -36.8(3) . . . . ?
C10 Ru1 C6 C7 -114.3(5) . . . . ?
C9 Ru1 C6 C7 -78.5(4) . . . . ?
Ru2 Ru1 C6 C7 66.8(3) . . . . ?
C23 Ru1 C6 C5 -142.6(7) . . . . ?
C24 Ru1 C6 C5 35.5(5) . . . . ?
C8 Ru1 C6 C5 -154.9(5) . . . . ?
C7 Ru1 C6 C5 -118.1(6) . . . . ?
C10 Ru1 C6 C5 127.6(6) . . . . ?
C9 Ru1 C6 C5 163.4(5) . . . . ?
Ru2 Ru1 C6 C5 -51.3(4) . . . . ?
C10 C6 C7 C8 -7.6(7) . . . . ?
C5 C6 C7 C8 -179.8(5) . . . . ?
Ru1 C6 C7 C8 61.7(4) . . . . ?
C10 C6 C7 C15 179.9(6) . . . . ?
C5 C6 C7 C15 7.7(9) . . . . ?
Ru1 C6 C7 C15 -110.8(6) . . . . ?
C10 C6 C7 Ru1 -69.3(4) . . . . ?
C5 C6 C7 Ru1 118.5(6) . . . . ?
C23 Ru1 C7 C8 53.9(5) . . . . ?
C24 Ru1 C7 C8 -158.2(4) . . . . ?
C6 Ru1 C7 C8 -116.8(5) . . . . ?
C10 Ru1 C7 C8 -78.0(4) . . . . ?
C9 Ru1 C7 C8 -37.4(4) . . . . ?
Ru2 Ru1 C7 C8 145.1(4) . . . . ?
C23 Ru1 C7 C6 170.7(4) . . . . ?
C24 Ru1 C7 C6 -41.4(5) . . . . ?
C8 Ru1 C7 C6 116.8(5) . . . . ?
C10 Ru1 C7 C6 38.8(3) . . . . ?
C9 Ru1 C7 C6 79.4(4) . . . . ?
Ru2 Ru1 C7 C6 -98.1(3) . . . . ?
C23 Ru1 C7 C15 -71.3(5) . . . . ?
C24 Ru1 C7 C15 76.7(6) . . . . ?
C6 Ru1 C7 C15 118.1(6) . . . . ?
C8 Ru1 C7 C15 -125.1(6) . . . . ?
C10 Ru1 C7 C15 156.9(5) . . . . ?
C9 Ru1 C7 C15 -162.5(5) . . . . ?
Ru2 Ru1 C7 C15 20.0(4) . . . . ?
C6 C7 C8 C9 6.9(7) . . . . ?
C15 C7 C8 C9 178.9(6) . . . . ?
Ru1 C7 C8 C9 66.6(4) . . . . ?
C6 C7 C8 Ru1 -59.7(4) . . . . ?
C15 C7 C8 Ru1 112.3(6) . . . . ?
C23 Ru1 C8 C7 -137.5(4) . . . . ?
C24 Ru1 C8 C7 84.4(12) . . . . ?
C6 Ru1 C8 C7 38.5(3) . . . . ?
C10 Ru1 C8 C7 81.2(4) . . . . ?
C9 Ru1 C8 C7 116.8(5) . . . . ?
Ru2 Ru1 C8 C7 -30.7(3) . . . . ?
C23 Ru1 C8 C9 105.6(4) . . . . ?
C24 Ru1 C8 C9 -32.4(13) . . . . ?
C6 Ru1 C8 C9 -78.4(4) . . . . ?
C7 Ru1 C8 C9 -116.8(5) . . . . ?
C10 Ru1 C8 C9 -35.7(4) . . . . ?
Ru2 Ru1 C8 C9 -147.6(4) . . . . ?
C7 C8 C9 C10 -3.7(7) . . . . ?
Ru1 C8 C9 C10 61.0(4) . . . . ?
C7 C8 C9 C14 175.4(7) . . . . ?
Ru1 C8 C9 C14 -119.9(7) . . . . ?
C7 C8 C9 Ru1 -64.7(4) . . . . ?
C23 Ru1 C9 C10 158.1(4) . . . . ?
C24 Ru1 C9 C10 51.5(5) . . . . ?
C6 Ru1 C9 C10 -37.7(4) . . . . ?
C8 Ru1 C9 C10 -118.7(6) . . . . ?
C7 Ru1 C9 C10 -81.4(4) . . . . ?
Ru2 Ru1 C9 C10 -78.7(4) . . . . ?
C23 Ru1 C9 C14 43.9(6) . . . . ?
C24 Ru1 C9 C14 -62.7(7) . . . . ?
C6 Ru1 C9 C14 -151.9(6) . . . . ?
C8 Ru1 C9 C14 127.2(8) . . . . ?
C7 Ru1 C9 C14 164.4(7) . . . . ?
C10 Ru1 C9 C14 -114.2(7) . . . . ?
Ru2 Ru1 C9 C14 167.1(5) . . . . ?
C23 Ru1 C9 C8 -83.3(4) . . . . ?
C24 Ru1 C9 C8 170.2(4) . . . . ?
C6 Ru1 C9 C8 80.9(4) . . . . ?
C7 Ru1 C9 C8 37.3(4) . . . . ?
C10 Ru1 C9 C8 118.7(6) . . . . ?
Ru2 Ru1 C9 C8 39.9(4) . . . . ?
C14 C9 C10 C11 2.1(9) . . . . ?
C8 C9 C10 C11 -178.7(6) . . . . ?
Ru1 C9 C10 C11 -119.8(6) . . . . ?
C14 C9 C10 C6 179.7(6) . . . . ?
C8 C9 C10 C6 -1.1(7) . . . . ?
Ru1 C9 C10 C6 57.8(4) . . . . ?
C14 C9 C10 Ru1 121.9(6) . . . . ?
C8 C9 C10 Ru1 -58.9(4) . . . . ?
C7 C6 C10 C9 5.4(7) . . . . ?
C5 C6 C10 C9 177.0(6) . . . . ?
Ru1 C6 C10 C9 -62.1(4) . . . . ?
C7 C6 C10 C11 -177.4(6) . . . . ?
C5 C6 C10 C11 -5.9(11) . . . . ?
Ru1 C6 C10 C11 115.0(7) . . . . ?
C7 C6 C10 Ru1 67.5(4) . . . . ?
C5 C6 C10 Ru1 -120.9(7) . . . . ?
C23 Ru1 C10 C9 -32.8(6) . . . . ?
C24 Ru1 C10 C9 -142.5(4) . . . . ?
C6 Ru1 C10 C9 117.9(5) . . . . ?
C8 Ru1 C10 C9 36.7(4) . . . . ?
C7 Ru1 C10 C9 78.3(4) . . . . ?
Ru2 Ru1 C10 C9 119.0(3) . . . . ?
C23 Ru1 C10 C11 82.4(6) . . . . ?
C24 Ru1 C10 C11 -27.3(6) . . . . ?
C6 Ru1 C10 C11 -127.0(7) . . . . ?
C8 Ru1 C10 C11 151.9(6) . . . . ?
C7 Ru1 C10 C11 -166.5(6) . . . . ?
C9 Ru1 C10 C11 115.2(7) . . . . ?
Ru2 Ru1 C10 C11 -125.9(5) . . . . ?
C23 Ru1 C10 C6 -150.7(4) . . . . ?
C24 Ru1 C10 C6 99.7(4) . . . . ?
C8 Ru1 C10 C6 -81.1(4) . . . . ?
C7 Ru1 C10 C6 -39.5(3) . . . . ?
C9 Ru1 C10 C6 -117.9(5) . . . . ?
Ru2 Ru1 C10 C6 1.1(3) . . . . ?
C9 C10 C11 C12 -1.8(9) . . . . ?
C6 C10 C11 C12 -178.6(7) . . . . ?
Ru1 C10 C11 C12 -90.7(7) . . . . ?
C10 C11 C12 C13 0.8(10) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C12 C13 C14 C9 0.3(11) . . . . ?
C10 C9 C14 C13 -1.3(10) . . . . ?
C8 C9 C14 C13 179.7(7) . . . . ?
Ru1 C9 C14 C13 87.1(8) . . . . ?
C8 C7 C15 C16 14.6(9) . . . . ?
C6 C7 C15 C16 -174.7(6) . . . . ?
Ru1 C7 C15 C16 103.3(5) . . . . ?
C8 C7 C15 Ru2 -111.8(6) . . . . ?
C6 C7 C15 Ru2 58.9(6) . . . . ?
Ru1 C7 C15 Ru2 -23.1(4) . . . . ?
C26 Ru2 C15 C7 97.0(4) . . . . ?
C27 Ru2 C15 C7 -170.5(4) . . . . ?
C25 Ru2 C15 C7 -29.6(15) . . . . ?
N1 Ru2 C15 C7 -72.9(4) . . . . ?
Ru1 Ru2 C15 C7 16.4(3) . . . . ?
C26 Ru2 C15 C16 -24.6(5) . . . . ?
C27 Ru2 C15 C16 67.9(5) . . . . ?
C25 Ru2 C15 C16 -151.1(12) . . . . ?
N1 Ru2 C15 C16 165.6(5) . . . . ?
Ru1 Ru2 C15 C16 -105.1(5) . . . . ?
C7 C15 C16 C17 174.3(5) . . . . ?
Ru2 C15 C16 C17 -75.0(7) . . . . ?
C15 C16 C17 C22 -68.3(8) . . . . ?
C15 C16 C17 C18 109.7(7) . . . . ?
C22 C17 C18 C19 1.0(10) . . . . ?
C16 C17 C18 C19 -177.0(6) . . . . ?
C17 C18 C19 C20 -1.8(12) . . . . ?
C18 C19 C20 C21 2.0(13) . . . . ?
C19 C20 C21 C22 -1.4(13) . . . . ?
C18 C17 C22 C21 -0.4(10) . . . . ?
C16 C17 C22 C21 177.7(6) . . . . ?
C20 C21 C22 C17 0.6(11) . . . . ?
C24 Ru1 C23 O1 163(12) . . . . ?
C6 Ru1 C23 O1 -19(13) . . . . ?
C8 Ru1 C23 O1 -8(12) . . . . ?
C7 Ru1 C23 O1 -37(12) . . . . ?
C10 Ru1 C23 O1 48(12) . . . . ?
C9 Ru1 C23 O1 29(12) . . . . ?
Ru2 Ru1 C23 O1 -104(12) . . . . ?
C23 Ru1 C24 O2 -59(65) . . . . ?
C6 Ru1 C24 O2 121(65) . . . . ?
C8 Ru1 C24 O2 79(65) . . . . ?
C7 Ru1 C24 O2 147(65) . . . . ?
C10 Ru1 C24 O2 82(65) . . . . ?
C9 Ru1 C24 O2 54(65) . . . . ?
Ru2 Ru1 C24 O2 -165(65) . . . . ?
C26 Ru2 C25 O3 139(8) . . . . ?
C27 Ru2 C25 O3 46(8) . . . . ?
C15 Ru2 C25 O3 -95(8) . . . . ?
N1 Ru2 C25 O3 -52(8) . . . . ?
Ru1 Ru2 C25 O3 -140(8) . . . . ?
C27 Ru2 C26 O4 2(17) . . . . ?
C25 Ru2 C26 O4 -96(17) . . . . ?
C15 Ru2 C26 O4 93(17) . . . . ?
N1 Ru2 C26 O4 160(16) . . . . ?
Ru1 Ru2 C26 O4 172(17) . . . . ?
C26 Ru2 C27 O5 -8(6) . . . . ?
C25 Ru2 C27 O5 86(6) . . . . ?
C15 Ru2 C27 O5 -101(6) . . . . ?
N1 Ru2 C27 O5 176(6) . . . . ?
Ru1 Ru2 C27 O5 -66(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.167
_database_code_depnum_ccdc_archive 'CCDC 980936'
