# 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 2019

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

data_160604f
_database_code_depnum_ccdc_archive 'CCDC 1485420'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N2 O12 Ru3'
_chemical_formula_weight         979.78

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.8906(7)
_cell_length_b                   13.3485(11)
_cell_length_c                   17.5144(15)
_cell_angle_alpha                74.8410(10)
_cell_angle_beta                 86.893(2)
_cell_angle_gamma                83.248(2)
_cell_volume                     1991.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3245
_cell_measurement_theta_min      2.525
_cell_measurement_theta_max      23.242

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_T_max  0.7978
_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            10113
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6845
_reflns_number_gt                4325
_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)+(0.0975P)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         6845
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.43692(7) 0.37852(5) 0.19292(3) 0.0709(2) Uani 1 1 d . . .
Ru2 Ru 0.52271(7) 0.21668(5) 0.34624(4) 0.0715(2) Uani 1 1 d . . .
Ru3 Ru 0.50240(10) 0.16713(6) 0.20252(4) 0.0899(3) Uani 1 1 d . . .
N1 N 0.3803(7) 0.5398(5) 0.1997(4) 0.0716(16) Uani 1 1 d . . .
N2 N 0.5331(7) 0.2762(5) 0.4516(4) 0.0749(17) Uani 1 1 d . . .
O1 O 0.3268(5) 0.3262(4) 0.3040(3) 0.0692(12) Uani 1 1 d . . .
O2 O -0.0589(7) 0.1970(5) 0.6247(4) 0.108(2) Uani 1 1 d . . .
O3 O 0.6159(5) 0.3511(4) 0.2775(3) 0.0689(12) Uani 1 1 d . . .
O4 O 0.9698(9) 0.7310(6) 0.0903(4) 0.122(2) Uani 1 1 d . . .
O5 O 0.1819(9) 0.3838(6) 0.0900(4) 0.125(2) Uani 1 1 d . . .
O6 O 0.6255(8) 0.4191(5) 0.0440(4) 0.1019(19) Uani 1 1 d . . .
O7 O 0.3723(9) 0.0266(5) 0.4240(4) 0.113(2) Uani 1 1 d . . .
O8 O 0.8120(9) 0.0790(6) 0.3780(5) 0.137(3) Uani 1 1 d . . .
O9 O 0.5897(17) -0.0674(8) 0.2506(7) 0.234(7) Uani 1 1 d . . .
O10 O 0.4427(16) 0.1905(10) 0.0293(5) 0.222(6) Uani 1 1 d . . .
O11 O 0.8330(10) 0.2166(7) 0.1789(5) 0.134(3) Uani 1 1 d . . .
O12 O 0.1677(11) 0.1537(7) 0.2515(5) 0.132(3) Uani 1 1 d . . .
C1 C 0.4494(10) 0.6162(7) 0.1522(5) 0.091(3) Uani 1 1 d . . .
H1 H 0.5298 0.5977 0.1206 0.109 Uiso 1 1 calc R . .
C2 C 0.4123(13) 0.7172(8) 0.1464(7) 0.112(3) Uani 1 1 d . . .
H2 H 0.4657 0.7667 0.1116 0.135 Uiso 1 1 calc R . .
C3 C 0.2949(13) 0.7482(8) 0.1922(6) 0.104(3) Uani 1 1 d . . .
H3 H 0.2667 0.8185 0.1890 0.125 Uiso 1 1 calc R . .
C4 C 0.2218(10) 0.6729(7) 0.2421(5) 0.088(2) Uani 1 1 d . . .
H4 H 0.1421 0.6913 0.2741 0.106 Uiso 1 1 calc R . .
C5 C 0.2651(10) 0.5670(6) 0.2460(4) 0.079(2) Uani 1 1 d . . .
C6 C 0.1903(11) 0.4892(8) 0.3038(6) 0.112(3) Uani 1 1 d . . .
H6 H 0.0899 0.5090 0.3160 0.134 Uiso 1 1 calc R . .
C7 C 0.2466(10) 0.3907(7) 0.3430(5) 0.087(2) Uani 1 1 d . . .
C8 C 0.1606(9) 0.3393(6) 0.4151(5) 0.078(2) Uani 1 1 d . . .
C9 C 0.1055(9) 0.2416(7) 0.4231(5) 0.088(2) Uani 1 1 d . . .
H9 H 0.1199 0.2097 0.3816 0.105 Uiso 1 1 calc R . .
C10 C 0.0301(10) 0.1929(7) 0.4921(5) 0.089(2) Uani 1 1 d . . .
H10 H -0.0063 0.1291 0.4963 0.107 Uiso 1 1 calc R . .
C11 C 0.0098(10) 0.2382(7) 0.5530(6) 0.092(3) Uani 1 1 d . . .
C12 C 0.0614(10) 0.3349(7) 0.5462(5) 0.093(3) Uani 1 1 d . . .
H12 H 0.0468 0.3670 0.5876 0.112 Uiso 1 1 calc R . .
C13 C 0.1333(10) 0.3812(7) 0.4783(5) 0.092(3) Uani 1 1 d . . .
H13 H 0.1662 0.4460 0.4744 0.110 Uiso 1 1 calc R . .
C14 C -0.1298(14) 0.1041(8) 0.6304(8) 0.144(5) Uani 1 1 d . . .
H14A H -0.1862 0.1123 0.5836 0.216 Uiso 1 1 calc R . .
H14B H -0.1971 0.0923 0.6759 0.216 Uiso 1 1 calc R . .
H14C H -0.0536 0.0457 0.6356 0.216 Uiso 1 1 calc R . .
C15 C 0.4601(11) 0.2287(7) 0.5182(5) 0.088(2) Uani 1 1 d . . .
H15 H 0.4021 0.1760 0.5161 0.106 Uiso 1 1 calc R . .
C16 C 0.4663(12) 0.2531(8) 0.5871(5) 0.100(3) Uani 1 1 d . . .
H16 H 0.4106 0.2197 0.6310 0.120 Uiso 1 1 calc R . .
C17 C 0.5532(12) 0.3257(10) 0.5924(6) 0.106(3) Uani 1 1 d . . .
H17 H 0.5595 0.3435 0.6399 0.127 Uiso 1 1 calc R . .
C18 C 0.6323(12) 0.3733(10) 0.5272(6) 0.112(3) Uani 1 1 d . . .
H18 H 0.6963 0.4222 0.5308 0.134 Uiso 1 1 calc R . .
C19 C 0.6187(10) 0.3497(7) 0.4545(5) 0.086(2) Uani 1 1 d . . .
C20 C 0.6933(13) 0.4057(10) 0.3868(6) 0.133(5) Uani 1 1 d . . .
H20 H 0.7745 0.4374 0.3978 0.159 Uiso 1 1 calc R . .
C21 C 0.6692(10) 0.4223(7) 0.3085(5) 0.086(2) Uani 1 1 d . . .
C22 C 0.7524(9) 0.5011(7) 0.2506(5) 0.081(2) Uani 1 1 d . . .
C23 C 0.7539(10) 0.6009(8) 0.2582(6) 0.096(3) Uani 1 1 d . . .
H23 H 0.7033 0.6185 0.3015 0.115 Uiso 1 1 calc R . .
C24 C 0.8258(11) 0.6754(8) 0.2053(6) 0.100(3) Uani 1 1 d . . .
H24 H 0.8238 0.7423 0.2122 0.120 Uiso 1 1 calc R . .
C25 C 0.9026(10) 0.6487(8) 0.1404(5) 0.095(3) Uani 1 1 d . . .
C26 C 0.8985(10) 0.5510(7) 0.1285(6) 0.091(2) Uani 1 1 d . . .
H26 H 0.9444 0.5346 0.0837 0.110 Uiso 1 1 calc R . .
C27 C 0.8262(9) 0.4787(7) 0.1834(5) 0.085(2) Uani 1 1 d . . .
H27 H 0.8259 0.4123 0.1759 0.102 Uiso 1 1 calc R . .
C28 C 1.0671(14) 0.7032(11) 0.0270(6) 0.136(4) Uani 1 1 d . . .
H28A H 1.1345 0.6419 0.0490 0.204 Uiso 1 1 calc R . .
H28B H 1.1251 0.7599 0.0024 0.204 Uiso 1 1 calc R . .
H28C H 1.0054 0.6896 -0.0117 0.204 Uiso 1 1 calc R . .
C29 C 0.2774(12) 0.3822(7) 0.1299(5) 0.094(3) Uani 1 1 d . . .
C30 C 0.5543(10) 0.4052(6) 0.1023(5) 0.079(2) Uani 1 1 d . . .
C31 C 0.4286(11) 0.0999(8) 0.3950(5) 0.087(2) Uani 1 1 d . . .
C32 C 0.7034(12) 0.1310(7) 0.3668(5) 0.091(2) Uani 1 1 d . . .
C33 C 0.5599(17) 0.0170(11) 0.2348(7) 0.144(5) Uani 1 1 d . . .
C34 C 0.4644(16) 0.1812(10) 0.0906(7) 0.134(4) Uani 1 1 d . . .
C35 C 0.7048(16) 0.1997(8) 0.1873(6) 0.116(4) Uani 1 1 d . . .
C36 C 0.2928(15) 0.1603(8) 0.2330(6) 0.099(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C30 1.829(9) . ?
Ru1 C29 1.832(10) . ?
Ru1 O1 2.116(5) . ?
Ru1 O3 2.167(5) . ?
Ru1 N1 2.185(6) . ?
Ru1 Ru3 2.7759(9) . ?
Ru1 Ru2 3.0430(8) . ?
Ru2 C31 1.842(10) . ?
Ru2 C32 1.853(10) . ?
Ru2 O3 2.113(5) . ?
Ru2 O1 2.166(5) . ?
Ru2 N2 2.201(6) . ?
Ru2 Ru3 2.7845(9) . ?
Ru3 C35 1.889(16) . ?
Ru3 C36 1.917(13) . ?
Ru3 C33 1.948(14) . ?
Ru3 C34 1.963(13) . ?
N1 C1 1.325(10) . ?
N1 C5 1.347(10) . ?
N2 C19 1.323(10) . ?
N2 C15 1.346(10) . ?
O1 C7 1.352(9) . ?
O2 C11 1.374(10) . ?
O2 C14 1.433(11) . ?
O3 C21 1.352(9) . ?
O4 C25 1.389(11) . ?
O4 C28 1.466(13) . ?
O5 C29 1.123(10) . ?
O6 C30 1.157(9) . ?
O7 C31 1.137(10) . ?
O8 C32 1.116(10) . ?
O9 C33 1.092(13) . ?
O10 C34 1.074(13) . ?
O11 C35 1.182(14) . ?
O12 C36 1.148(11) . ?
C1 C2 1.329(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.444(12) . ?
C6 C7 1.364(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.489(11) . ?
C8 C13 1.363(11) . ?
C8 C9 1.416(11) . ?
C9 C10 1.393(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.351(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(12) . ?
C12 C13 1.352(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.335(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.332(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(12) . ?
C20 C21 1.356(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.492(11) . ?
C22 C23 1.374(12) . ?
C22 C27 1.400(11) . ?
C23 C24 1.363(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.398(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(13) . ?
C26 C27 1.365(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Ru1 C29 87.1(4) . . ?
C30 Ru1 O1 170.7(3) . . ?
C29 Ru1 O1 98.1(3) . . ?
C30 Ru1 O3 98.1(3) . . ?
C29 Ru1 O3 171.2(3) . . ?
O1 Ru1 O3 75.81(18) . . ?
C30 Ru1 N1 97.7(3) . . ?
C29 Ru1 N1 93.9(3) . . ?
O1 Ru1 N1 89.7(2) . . ?
O3 Ru1 N1 92.4(2) . . ?
C30 Ru1 Ru3 88.2(3) . . ?
C29 Ru1 Ru3 89.0(3) . . ?
O1 Ru1 Ru3 84.21(13) . . ?
O3 Ru1 Ru3 84.20(13) . . ?
N1 Ru1 Ru3 173.56(16) . . ?
C30 Ru1 Ru2 125.5(2) . . ?
C29 Ru1 Ru2 127.3(3) . . ?
O1 Ru1 Ru2 45.38(12) . . ?
O3 Ru1 Ru2 43.98(13) . . ?
N1 Ru1 Ru2 117.01(16) . . ?
Ru3 Ru1 Ru2 56.96(2) . . ?
C31 Ru2 C32 86.3(4) . . ?
C31 Ru2 O3 172.8(3) . . ?
C32 Ru2 O3 97.1(3) . . ?
C31 Ru2 O1 100.1(3) . . ?
C32 Ru2 O1 171.1(3) . . ?
O3 Ru2 O1 75.87(18) . . ?
C31 Ru2 N2 96.9(3) . . ?
C32 Ru2 N2 93.8(3) . . ?
O3 Ru2 N2 89.1(2) . . ?
O1 Ru2 N2 91.7(2) . . ?
C31 Ru2 Ru3 88.7(3) . . ?
C32 Ru2 Ru3 90.8(3) . . ?
O3 Ru2 Ru3 84.96(14) . . ?
O1 Ru2 Ru3 83.10(13) . . ?
N2 Ru2 Ru3 172.90(17) . . ?
C31 Ru2 Ru1 127.8(3) . . ?
C32 Ru2 Ru1 127.0(3) . . ?
O3 Ru2 Ru1 45.40(13) . . ?
O1 Ru2 Ru1 44.04(13) . . ?
N2 Ru2 Ru1 116.24(17) . . ?
Ru3 Ru2 Ru1 56.68(2) . . ?
C35 Ru3 C36 165.4(4) . . ?
C35 Ru3 C33 93.8(5) . . ?
C36 Ru3 C33 95.7(5) . . ?
C35 Ru3 C34 96.3(5) . . ?
C36 Ru3 C34 93.2(5) . . ?
C33 Ru3 C34 98.6(5) . . ?
C35 Ru3 Ru1 83.8(3) . . ?
C36 Ru3 Ru1 84.3(3) . . ?
C33 Ru3 Ru1 166.5(4) . . ?
C34 Ru3 Ru1 94.8(4) . . ?
C35 Ru3 Ru2 83.7(3) . . ?
C36 Ru3 Ru2 83.7(3) . . ?
C33 Ru3 Ru2 100.2(4) . . ?
C34 Ru3 Ru2 161.1(4) . . ?
Ru1 Ru3 Ru2 66.36(2) . . ?
C1 N1 C5 117.3(7) . . ?
C1 N1 Ru1 120.5(6) . . ?
C5 N1 Ru1 121.8(5) . . ?
C19 N2 C15 118.5(7) . . ?
C19 N2 Ru2 123.0(5) . . ?
C15 N2 Ru2 118.2(6) . . ?
C7 O1 Ru1 123.7(5) . . ?
C7 O1 Ru2 126.8(5) . . ?
Ru1 O1 Ru2 90.58(18) . . ?
C11 O2 C14 115.7(8) . . ?
C21 O3 Ru2 123.7(5) . . ?
C21 O3 Ru1 127.1(5) . . ?
Ru2 O3 Ru1 90.61(19) . . ?
C25 O4 C28 114.9(8) . . ?
N1 C1 C2 124.8(9) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 119.6(10) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 117.7(10) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 120.6(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 120.0(8) . . ?
N1 C5 C6 121.3(8) . . ?
C4 C5 C6 118.6(8) . . ?
C7 C6 C5 128.9(9) . . ?
C7 C6 H6 115.5 . . ?
C5 C6 H6 115.5 . . ?
O1 C7 C6 120.9(8) . . ?
O1 C7 C8 116.0(7) . . ?
C6 C7 C8 116.7(8) . . ?
C13 C8 C9 115.8(7) . . ?
C13 C8 C7 122.6(7) . . ?
C9 C8 C7 121.6(7) . . ?
C10 C9 C8 120.9(8) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 O2 125.7(8) . . ?
C10 C11 C12 120.1(8) . . ?
O2 C11 C12 114.2(8) . . ?
C13 C12 C11 118.8(9) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C8 124.4(8) . . ?
C12 C13 H13 117.8 . . ?
C8 C13 H13 117.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 123.8(9) . . ?
C16 C15 H15 118.1 . . ?
N2 C15 H15 118.1 . . ?
C17 C16 C15 119.2(10) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 118.9(9) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 120.8(10) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
N2 C19 C20 121.8(8) . . ?
N2 C19 C18 118.7(8) . . ?
C20 C19 C18 119.5(9) . . ?
C21 C20 C19 132.1(9) . . ?
C21 C20 H20 114.0 . . ?
C19 C20 H20 114.0 . . ?
O3 C21 C20 123.0(8) . . ?
O3 C21 C22 114.5(7) . . ?
C20 C21 C22 118.9(8) . . ?
C23 C22 C27 116.6(8) . . ?
C23 C22 C21 121.8(8) . . ?
C27 C22 C21 121.5(8) . . ?
C24 C23 C22 123.3(8) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 118.3(9) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 O4 126.3(9) . . ?
C26 C25 C24 120.4(8) . . ?
O4 C25 C24 113.2(9) . . ?
C27 C26 C25 119.1(9) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C22 122.2(8) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 Ru1 178.4(9) . . ?
O6 C30 Ru1 177.1(8) . . ?
O7 C31 Ru2 178.5(9) . . ?
O8 C32 Ru2 178.8(9) . . ?
O9 C33 Ru3 177.5(15) . . ?
O10 C34 Ru3 178.8(14) . . ?
O11 C35 Ru3 177.8(9) . . ?
O12 C36 Ru3 178.3(10) . . ?

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
C30 Ru1 Ru2 C31 -116.4(5) . . . . ?
C29 Ru1 Ru2 C31 1.4(5) . . . . ?
O1 Ru1 Ru2 C31 61.1(4) . . . . ?
O3 Ru1 Ru2 C31 -177.1(4) . . . . ?
N1 Ru1 Ru2 C31 120.3(4) . . . . ?
Ru3 Ru1 Ru2 C31 -57.1(3) . . . . ?
C30 Ru1 Ru2 C32 2.4(5) . . . . ?
C29 Ru1 Ru2 C32 120.2(5) . . . . ?
O1 Ru1 Ru2 C32 179.9(4) . . . . ?
O3 Ru1 Ru2 C32 -58.3(4) . . . . ?
N1 Ru1 Ru2 C32 -120.9(4) . . . . ?
Ru3 Ru1 Ru2 C32 61.7(4) . . . . ?
C30 Ru1 Ru2 O3 60.7(4) . . . . ?
C29 Ru1 Ru2 O3 178.5(4) . . . . ?
O1 Ru1 Ru2 O3 -121.8(3) . . . . ?
N1 Ru1 Ru2 O3 -62.6(3) . . . . ?
Ru3 Ru1 Ru2 O3 120.02(18) . . . . ?
C30 Ru1 Ru2 O1 -177.5(4) . . . . ?
C29 Ru1 Ru2 O1 -59.8(4) . . . . ?
O3 Ru1 Ru2 O1 121.8(3) . . . . ?
N1 Ru1 Ru2 O1 59.2(3) . . . . ?
Ru3 Ru1 Ru2 O1 -118.22(19) . . . . ?
C30 Ru1 Ru2 N2 120.1(4) . . . . ?
C29 Ru1 Ru2 N2 -122.2(4) . . . . ?
O1 Ru1 Ru2 N2 -62.4(3) . . . . ?
O3 Ru1 Ru2 N2 59.4(3) . . . . ?
N1 Ru1 Ru2 N2 -3.2(3) . . . . ?
Ru3 Ru1 Ru2 N2 179.4(2) . . . . ?
C30 Ru1 Ru2 Ru3 -59.3(3) . . . . ?
C29 Ru1 Ru2 Ru3 58.5(4) . . . . ?
O1 Ru1 Ru2 Ru3 118.22(19) . . . . ?
O3 Ru1 Ru2 Ru3 -120.02(18) . . . . ?
N1 Ru1 Ru2 Ru3 177.41(19) . . . . ?
C30 Ru1 Ru3 C35 49.7(4) . . . . ?
C29 Ru1 Ru3 C35 136.8(4) . . . . ?
O1 Ru1 Ru3 C35 -125.0(3) . . . . ?
O3 Ru1 Ru3 C35 -48.7(3) . . . . ?
N1 Ru1 Ru3 C35 -106.9(15) . . . . ?
Ru2 Ru1 Ru3 C35 -85.9(3) . . . . ?
C30 Ru1 Ru3 C36 -138.9(4) . . . . ?
C29 Ru1 Ru3 C36 -51.7(4) . . . . ?
O1 Ru1 Ru3 C36 46.5(3) . . . . ?
O3 Ru1 Ru3 C36 122.8(3) . . . . ?
N1 Ru1 Ru3 C36 64.6(15) . . . . ?
Ru2 Ru1 Ru3 C36 85.6(3) . . . . ?
C30 Ru1 Ru3 C33 130.2(18) . . . . ?
C29 Ru1 Ru3 C33 -142.6(18) . . . . ?
O1 Ru1 Ru3 C33 -44.4(17) . . . . ?
O3 Ru1 Ru3 C33 31.9(17) . . . . ?
N1 Ru1 Ru3 C33 -26(2) . . . . ?
Ru2 Ru1 Ru3 C33 -5.3(17) . . . . ?
C30 Ru1 Ru3 C34 -46.1(5) . . . . ?
C29 Ru1 Ru3 C34 41.0(5) . . . . ?
O1 Ru1 Ru3 C34 139.3(4) . . . . ?
O3 Ru1 Ru3 C34 -144.5(4) . . . . ?
N1 Ru1 Ru3 C34 157.3(15) . . . . ?
Ru2 Ru1 Ru3 C34 178.3(4) . . . . ?
C30 Ru1 Ru3 Ru2 135.6(3) . . . . ?
C29 Ru1 Ru3 Ru2 -137.3(3) . . . . ?
O1 Ru1 Ru3 Ru2 -39.08(13) . . . . ?
O3 Ru1 Ru3 Ru2 37.18(12) . . . . ?
N1 Ru1 Ru3 Ru2 -21.0(15) . . . . ?
C31 Ru2 Ru3 C35 -135.7(4) . . . . ?
C32 Ru2 Ru3 C35 -49.4(4) . . . . ?
O3 Ru2 Ru3 C35 47.7(3) . . . . ?
O1 Ru2 Ru3 C35 124.1(3) . . . . ?
N2 Ru2 Ru3 C35 81.4(14) . . . . ?
Ru1 Ru2 Ru3 C35 86.0(3) . . . . ?
C31 Ru2 Ru3 C36 51.8(4) . . . . ?
C32 Ru2 Ru3 C36 138.1(4) . . . . ?
O3 Ru2 Ru3 C36 -124.8(3) . . . . ?
O1 Ru2 Ru3 C36 -48.5(3) . . . . ?
N2 Ru2 Ru3 C36 -91.1(14) . . . . ?
Ru1 Ru2 Ru3 C36 -86.6(3) . . . . ?
C31 Ru2 Ru3 C33 -42.9(5) . . . . ?
C32 Ru2 Ru3 C33 43.4(5) . . . . ?
O3 Ru2 Ru3 C33 140.5(4) . . . . ?
O1 Ru2 Ru3 C33 -143.2(5) . . . . ?
N2 Ru2 Ru3 C33 174.2(15) . . . . ?
Ru1 Ru2 Ru3 C33 178.7(4) . . . . ?
C31 Ru2 Ru3 C34 133.3(13) . . . . ?
C32 Ru2 Ru3 C34 -140.4(13) . . . . ?
O3 Ru2 Ru3 C34 -43.3(12) . . . . ?
O1 Ru2 Ru3 C34 33.0(12) . . . . ?
N2 Ru2 Ru3 C34 -9.6(19) . . . . ?
Ru1 Ru2 Ru3 C34 -5.1(12) . . . . ?
C31 Ru2 Ru3 Ru1 138.4(3) . . . . ?
C32 Ru2 Ru3 Ru1 -135.3(3) . . . . ?
O3 Ru2 Ru3 Ru1 -38.24(12) . . . . ?
O1 Ru2 Ru3 Ru1 38.10(13) . . . . ?
N2 Ru2 Ru3 Ru1 -4.5(14) . . . . ?
C30 Ru1 N1 C1 -9.7(7) . . . . ?
C29 Ru1 N1 C1 -97.3(7) . . . . ?
O1 Ru1 N1 C1 164.6(6) . . . . ?
O3 Ru1 N1 C1 88.8(6) . . . . ?
Ru3 Ru1 N1 C1 146.6(13) . . . . ?
Ru2 Ru1 N1 C1 126.9(6) . . . . ?
C30 Ru1 N1 C5 163.7(6) . . . . ?
C29 Ru1 N1 C5 76.1(6) . . . . ?
O1 Ru1 N1 C5 -22.0(6) . . . . ?
O3 Ru1 N1 C5 -97.8(6) . . . . ?
Ru3 Ru1 N1 C5 -40.0(18) . . . . ?
Ru2 Ru1 N1 C5 -59.7(6) . . . . ?
C31 Ru2 N2 C19 165.9(7) . . . . ?
C32 Ru2 N2 C19 79.1(7) . . . . ?
O3 Ru2 N2 C19 -18.0(6) . . . . ?
O1 Ru2 N2 C19 -93.8(6) . . . . ?
Ru3 Ru2 N2 C19 -51.6(18) . . . . ?
Ru1 Ru2 N2 C19 -55.8(7) . . . . ?
C31 Ru2 N2 C15 -7.8(6) . . . . ?
C32 Ru2 N2 C15 -94.5(6) . . . . ?
O3 Ru2 N2 C15 168.4(6) . . . . ?
O1 Ru2 N2 C15 92.6(6) . . . . ?
Ru3 Ru2 N2 C15 134.8(13) . . . . ?
Ru1 Ru2 N2 C15 130.6(5) . . . . ?
C30 Ru1 O1 C7 149.2(18) . . . . ?
C29 Ru1 O1 C7 -87.3(7) . . . . ?
O3 Ru1 O1 C7 99.1(6) . . . . ?
N1 Ru1 O1 C7 6.6(6) . . . . ?
Ru3 Ru1 O1 C7 -175.4(6) . . . . ?
Ru2 Ru1 O1 C7 136.6(6) . . . . ?
C30 Ru1 O1 Ru2 12.6(19) . . . . ?
C29 Ru1 O1 Ru2 136.1(3) . . . . ?
O3 Ru1 O1 Ru2 -37.52(17) . . . . ?
N1 Ru1 O1 Ru2 -130.1(2) . . . . ?
Ru3 Ru1 O1 Ru2 47.94(12) . . . . ?
C31 Ru2 O1 C7 90.2(6) . . . . ?
C32 Ru2 O1 C7 -135(2) . . . . ?
O3 Ru2 O1 C7 -95.8(6) . . . . ?
N2 Ru2 O1 C7 -7.1(6) . . . . ?
Ru3 Ru2 O1 C7 177.7(6) . . . . ?
Ru1 Ru2 O1 C7 -134.5(6) . . . . ?
C31 Ru2 O1 Ru1 -135.3(3) . . . . ?
C32 Ru2 O1 Ru1 0(2) . . . . ?
O3 Ru2 O1 Ru1 38.63(18) . . . . ?
N2 Ru2 O1 Ru1 127.3(2) . . . . ?
Ru3 Ru2 O1 Ru1 -47.88(13) . . . . ?
C31 Ru2 O3 C21 156(2) . . . . ?
C32 Ru2 O3 C21 -86.1(6) . . . . ?
O1 Ru2 O3 C21 99.6(6) . . . . ?
N2 Ru2 O3 C21 7.7(6) . . . . ?
Ru3 Ru2 O3 C21 -176.3(6) . . . . ?
Ru1 Ru2 O3 C21 137.2(6) . . . . ?
C31 Ru2 O3 Ru1 18(2) . . . . ?
C32 Ru2 O3 Ru1 136.8(3) . . . . ?
O1 Ru2 O3 Ru1 -37.55(17) . . . . ?
N2 Ru2 O3 Ru1 -129.5(2) . . . . ?
Ru3 Ru2 O3 Ru1 46.58(12) . . . . ?
C30 Ru1 O3 C21 91.0(6) . . . . ?
C29 Ru1 O3 C21 -142.8(19) . . . . ?
O1 Ru1 O3 C21 -96.2(6) . . . . ?
N1 Ru1 O3 C21 -7.1(6) . . . . ?
Ru3 Ru1 O3 C21 178.3(6) . . . . ?
Ru2 Ru1 O3 C21 -134.8(6) . . . . ?
C30 Ru1 O3 Ru2 -134.2(3) . . . . ?
C29 Ru1 O3 Ru2 -8(2) . . . . ?
O1 Ru1 O3 Ru2 38.63(18) . . . . ?
N1 Ru1 O3 Ru2 127.7(2) . . . . ?
Ru3 Ru1 O3 Ru2 -46.85(12) . . . . ?
C5 N1 C1 C2 -0.8(13) . . . . ?
Ru1 N1 C1 C2 172.9(8) . . . . ?
N1 C1 C2 C3 0.3(16) . . . . ?
C1 C2 C3 C4 0.3(16) . . . . ?
C2 C3 C4 C5 -0.4(14) . . . . ?
C1 N1 C5 C4 0.6(11) . . . . ?
Ru1 N1 C5 C4 -173.0(6) . . . . ?
C1 N1 C5 C6 -175.3(8) . . . . ?
Ru1 N1 C5 C6 11.1(10) . . . . ?
C3 C4 C5 N1 0.0(12) . . . . ?
C3 C4 C5 C6 176.0(9) . . . . ?
N1 C5 C6 C7 27.4(16) . . . . ?
C4 C5 C6 C7 -148.6(11) . . . . ?
Ru1 O1 C7 C6 21.3(12) . . . . ?
Ru2 O1 C7 C6 142.2(8) . . . . ?
Ru1 O1 C7 C8 172.3(5) . . . . ?
Ru2 O1 C7 C8 -66.7(9) . . . . ?
C5 C6 C7 O1 -46.3(16) . . . . ?
C5 C6 C7 C8 162.8(10) . . . . ?
O1 C7 C8 C13 149.4(8) . . . . ?
C6 C7 C8 C13 -58.3(13) . . . . ?
O1 C7 C8 C9 -28.8(12) . . . . ?
C6 C7 C8 C9 123.5(10) . . . . ?
C13 C8 C9 C10 -0.7(13) . . . . ?
C7 C8 C9 C10 177.6(8) . . . . ?
C8 C9 C10 C11 -0.6(14) . . . . ?
C9 C10 C11 O2 -178.2(8) . . . . ?
C9 C10 C11 C12 1.4(14) . . . . ?
C14 O2 C11 C10 -7.8(14) . . . . ?
C14 O2 C11 C12 172.6(9) . . . . ?
C10 C11 C12 C13 -0.8(14) . . . . ?
O2 C11 C12 C13 178.8(8) . . . . ?
C11 C12 C13 C8 -0.6(15) . . . . ?
C9 C8 C13 C12 1.3(14) . . . . ?
C7 C8 C13 C12 -177.0(9) . . . . ?
C19 N2 C15 C16 1.5(13) . . . . ?
Ru2 N2 C15 C16 175.4(7) . . . . ?
N2 C15 C16 C17 -2.5(15) . . . . ?
C15 C16 C17 C18 0.4(16) . . . . ?
C16 C17 C18 C19 2.5(17) . . . . ?
C15 N2 C19 C20 -177.3(9) . . . . ?
Ru2 N2 C19 C20 9.1(13) . . . . ?
C15 N2 C19 C18 1.4(12) . . . . ?
Ru2 N2 C19 C18 -172.2(7) . . . . ?
C17 C18 C19 N2 -3.4(15) . . . . ?
C17 C18 C19 C20 175.3(11) . . . . ?
N2 C19 C20 C21 20(2) . . . . ?
C18 C19 C20 C21 -158.3(13) . . . . ?
Ru2 O3 C21 C20 12.2(13) . . . . ?
Ru1 O3 C21 C20 133.7(9) . . . . ?
Ru2 O3 C21 C22 170.5(5) . . . . ?
Ru1 O3 C21 C22 -68.0(9) . . . . ?
C19 C20 C21 O3 -33(2) . . . . ?
C19 C20 C21 C22 169.6(12) . . . . ?
O3 C21 C22 C23 149.7(8) . . . . ?
C20 C21 C22 C23 -51.0(14) . . . . ?
O3 C21 C22 C27 -26.8(12) . . . . ?
C20 C21 C22 C27 132.5(11) . . . . ?
C27 C22 C23 C24 -1.7(14) . . . . ?
C21 C22 C23 C24 -178.4(9) . . . . ?
C22 C23 C24 C25 -0.4(15) . . . . ?
C28 O4 C25 C26 -11.6(14) . . . . ?
C28 O4 C25 C24 172.7(9) . . . . ?
C23 C24 C25 C26 3.3(15) . . . . ?
C23 C24 C25 O4 179.3(9) . . . . ?
O4 C25 C26 C27 -179.3(9) . . . . ?
C24 C25 C26 C27 -3.9(14) . . . . ?
C25 C26 C27 C22 1.7(14) . . . . ?
C23 C22 C27 C26 1.1(13) . . . . ?
C21 C22 C27 C26 177.8(8) . . . . ?
C30 Ru1 C29 O5 25(34) . . . . ?
O1 Ru1 C29 O5 -147(34) . . . . ?
O3 Ru1 C29 O5 -102(34) . . . . ?
N1 Ru1 C29 O5 123(34) . . . . ?
Ru3 Ru1 C29 O5 -63(34) . . . . ?
Ru2 Ru1 C29 O5 -109(34) . . . . ?
C29 Ru1 C30 O6 -42(15) . . . . ?
O1 Ru1 C30 O6 82(15) . . . . ?
O3 Ru1 C30 O6 131(15) . . . . ?
N1 Ru1 C30 O6 -136(15) . . . . ?
Ru3 Ru1 C30 O6 47(15) . . . . ?
Ru2 Ru1 C30 O6 93(15) . . . . ?
C32 Ru2 C31 O7 -52(35) . . . . ?
O3 Ru2 C31 O7 67(36) . . . . ?
O1 Ru2 C31 O7 122(35) . . . . ?
N2 Ru2 C31 O7 -145(35) . . . . ?
Ru3 Ru2 C31 O7 39(35) . . . . ?
Ru1 Ru2 C31 O7 84(35) . . . . ?
C31 Ru2 C32 O8 87(46) . . . . ?
O3 Ru2 C32 O8 -86(46) . . . . ?
O1 Ru2 C32 O8 -48(47) . . . . ?
N2 Ru2 C32 O8 -176(100) . . . . ?
Ru3 Ru2 C32 O8 -1(46) . . . . ?
Ru1 Ru2 C32 O8 -49(46) . . . . ?
C35 Ru3 C33 O9 -118(31) . . . . ?
C36 Ru3 C33 O9 73(31) . . . . ?
C34 Ru3 C33 O9 -22(31) . . . . ?
Ru1 Ru3 C33 O9 162(29) . . . . ?
Ru2 Ru3 C33 O9 157(31) . . . . ?
C35 Ru3 C34 O10 -92(72) . . . . ?
C36 Ru3 C34 O10 77(72) . . . . ?
C33 Ru3 C34 O10 173(100) . . . . ?
Ru1 Ru3 C34 O10 -7(72) . . . . ?
Ru2 Ru3 C34 O10 -3(73) . . . . ?
C36 Ru3 C35 O11 122(28) . . . . ?
C33 Ru3 C35 O11 -9(28) . . . . ?
C34 Ru3 C35 O11 -108(28) . . . . ?
Ru1 Ru3 C35 O11 158(28) . . . . ?
Ru2 Ru3 C35 O11 91(28) . . . . ?
C35 Ru3 C36 O12 -142(31) . . . . ?
C33 Ru3 C36 O12 -12(32) . . . . ?
C34 Ru3 C36 O12 87(32) . . . . ?
Ru1 Ru3 C36 O12 -178(100) . . . . ?
Ru2 Ru3 C36 O12 -112(32) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.005 0.000 0.000 260.0 19.6
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.113
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160623e
_database_code_depnum_ccdc_archive 'CCDC 1487566'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H18 Br2 N2 O10 Ru3'
_chemical_formula_weight         1077.53

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'
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                   9.711(2)
_cell_length_b                   19.058(4)
_cell_length_c                   20.157(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.567(3)
_cell_angle_gamma                90.00
_cell_volume                     3689.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4730
_cell_measurement_theta_min      2.306
_cell_measurement_theta_max      23.28

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    3.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3403
_exptl_absorpt_correction_T_max  0.3793
_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            18110
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6502
_reflns_number_gt                3951
_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)+(0.0625P)²+13.5609P] 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         6502
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.16692(8) 0.16253(4) 0.17158(4) 0.0410(2) Uani 1 1 d . . .
Ru2 Ru 0.47377(8) 0.11882(4) 0.18939(5) 0.0503(3) Uani 1 1 d . . .
Ru3 Ru 0.25765(9) 0.03100(4) 0.13311(5) 0.0578(3) Uani 1 1 d . . .
Br1 Br 0.0125(2) 0.42719(8) -0.09111(9) 0.1170(6) Uani 1 1 d . . .
Br2 Br 0.7330(2) 0.08693(11) 0.55612(8) 0.1480(9) Uani 1 1 d . . .
N1 N 0.6226(9) 0.2005(4) 0.2316(5) 0.060(2) Uani 1 1 d . . .
N2 N 0.1297(8) 0.2705(4) 0.2069(4) 0.047(2) Uani 1 1 d . . .
O1 O 0.3539(6) 0.1973(3) 0.1336(3) 0.0508(17) Uani 1 1 d . . .
O2 O 0.3272(6) 0.1505(3) 0.2550(3) 0.0454(16) Uani 1 1 d . . .
O3 O -0.0642(8) 0.0914(4) 0.2289(4) 0.080(2) Uani 1 1 d . . .
O4 O -0.0361(10) 0.1643(5) 0.0447(5) 0.097(3) Uani 1 1 d . . .
O5 O 0.6422(11) 0.0763(6) 0.0837(6) 0.125(4) Uani 1 1 d . . .
O6 O 0.6009(10) -0.0037(4) 0.2695(5) 0.101(3) Uani 1 1 d . . .
O7 O 0.3051(10) 0.0984(5) 0.0001(5) 0.091(3) Uani 1 1 d . . .
O8 O 0.2280(9) -0.0049(4) 0.2787(5) 0.078(2) Uani 1 1 d . . .
O9 O 0.4430(12) -0.0952(5) 0.1139(6) 0.128(4) Uani 1 1 d . . .
O10 O -0.0291(12) -0.0305(6) 0.0798(6) 0.130(4) Uani 1 1 d . . .
C1 C 0.7143(12) 0.1859(6) 0.2846(7) 0.074(3) Uani 1 1 d . . .
H1 H 0.7181 0.1402 0.3010 0.088 Uiso 1 1 calc R . .
C2 C 0.8058(12) 0.2349(6) 0.3175(7) 0.078(4) Uani 1 1 d . . .
H2 H 0.8638 0.2234 0.3570 0.093 Uiso 1 1 calc R . .
C3 C 0.8081(12) 0.2993(7) 0.2907(7) 0.078(4) Uani 1 1 d . . .
H3 H 0.8696 0.3332 0.3106 0.094 Uiso 1 1 calc R . .
C4 C 0.7219(13) 0.3135(6) 0.2357(7) 0.083(4) Uani 1 1 d . . .
H4 H 0.7246 0.3577 0.2164 0.099 Uiso 1 1 calc R . .
C5 C 0.6266(12) 0.2642(6) 0.2057(7) 0.075(4) Uani 1 1 d . . .
C6 C 0.5301(14) 0.2826(7) 0.1457(7) 0.094(4) Uani 1 1 d . . .
H6 H 0.5676 0.3096 0.1144 0.112 Uiso 1 1 calc R . .
C7 C 0.3938(11) 0.2660(5) 0.1291(6) 0.057(3) Uani 1 1 d . . .
C8 C 0.3066(11) 0.3059(5) 0.0758(6) 0.057(3) Uani 1 1 d . . .
C9 C 0.2317(12) 0.2723(6) 0.0210(6) 0.067(3) Uani 1 1 d . . .
H9 H 0.2404 0.2239 0.0170 0.081 Uiso 1 1 calc R . .
C10 C 0.1443(13) 0.3084(6) -0.0281(6) 0.073(3) Uani 1 1 d . . .
H10 H 0.0945 0.2846 -0.0642 0.088 Uiso 1 1 calc R . .
C11 C 0.1323(13) 0.3798(6) -0.0226(6) 0.073(3) Uani 1 1 d . . .
C12 C 0.2073(12) 0.4141(6) 0.0293(6) 0.071(3) Uani 1 1 d . . .
H12 H 0.2013 0.4627 0.0320 0.085 Uiso 1 1 calc R . .
C13 C 0.2930(12) 0.3775(5) 0.0787(6) 0.066(3) Uani 1 1 d . . .
H13 H 0.3423 0.4020 0.1145 0.080 Uiso 1 1 calc R . .
C14 C 0.0604(11) 0.3174(5) 0.1651(6) 0.060(3) Uani 1 1 d . . .
H14 H 0.0237 0.3027 0.1221 0.073 Uiso 1 1 calc R . .
C15 C 0.0405(13) 0.3860(6) 0.1822(7) 0.073(3) Uani 1 1 d . . .
H15 H -0.0122 0.4161 0.1522 0.088 Uiso 1 1 calc R . .
C16 C 0.0976(12) 0.4086(6) 0.2422(7) 0.069(3) Uani 1 1 d . . .
H16 H 0.0911 0.4559 0.2529 0.083 Uiso 1 1 calc R . .
C17 C 0.1655(11) 0.3638(5) 0.2880(7) 0.070(3) Uani 1 1 d . . .
H17 H 0.1998 0.3789 0.3312 0.085 Uiso 1 1 calc R . .
C18 C 0.1826(11) 0.2934(5) 0.2686(6) 0.057(3) Uani 1 1 d . . .
C19 C 0.2577(13) 0.2460(6) 0.3163(7) 0.082(4) Uani 1 1 d . . .
H19 H 0.2371 0.2485 0.3599 0.098 Uiso 1 1 calc R . .
C20 C 0.3544(10) 0.1982(5) 0.3056(5) 0.054(3) Uani 1 1 d . . .
C21 C 0.4487(11) 0.1711(5) 0.3663(6) 0.058(3) Uani 1 1 d . . .
C22 C 0.4509(12) 0.1008(5) 0.3830(6) 0.064(3) Uani 1 1 d . . .
H22 H 0.3924 0.0698 0.3566 0.077 Uiso 1 1 calc R . .
C23 C 0.5372(13) 0.0760(6) 0.4373(6) 0.076(4) Uani 1 1 d . . .
H23 H 0.5414 0.0282 0.4465 0.091 Uiso 1 1 calc R . .
C24 C 0.6177(13) 0.1220(7) 0.4782(6) 0.078(4) Uani 1 1 d . . .
C25 C 0.6180(13) 0.1913(7) 0.4651(6) 0.083(4) Uani 1 1 d . . .
H25 H 0.6770 0.2215 0.4921 0.099 Uiso 1 1 calc R . .
C26 C 0.5290(12) 0.2162(6) 0.4108(6) 0.072(3) Uani 1 1 d . . .
H26 H 0.5223 0.2643 0.4035 0.087 Uiso 1 1 calc R . .
C27 C 0.0264(12) 0.1194(5) 0.2074(6) 0.058(3) Uani 1 1 d . . .
C28 C 0.0423(11) 0.1653(5) 0.0945(6) 0.059(3) Uani 1 1 d . . .
C29 C 0.5794(13) 0.0934(6) 0.1248(7) 0.077(4) Uani 1 1 d . . .
C30 C 0.5519(12) 0.0436(6) 0.2393(7) 0.070(3) Uani 1 1 d . . .
C31 C 0.2876(12) 0.0755(6) 0.0507(7) 0.065(3) Uani 1 1 d . . .
C32 C 0.2425(11) 0.0091(5) 0.2248(7) 0.060(3) Uani 1 1 d . . .
C33 C 0.3746(14) -0.0477(7) 0.1205(7) 0.084(4) Uani 1 1 d . . .
C34 C 0.0748(14) -0.0069(6) 0.0983(7) 0.077(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C28 1.822(12) . ?
Ru1 C27 1.831(12) . ?
Ru1 O2 2.126(6) . ?
Ru1 O1 2.176(6) . ?
Ru1 N2 2.223(7) . ?
Ru1 Ru3 2.8043(12) . ?
Ru1 Ru2 3.0634(12) . ?
Ru2 C29 1.837(15) . ?
Ru2 C30 1.848(13) . ?
Ru2 O1 2.113(6) . ?
Ru2 O2 2.168(6) . ?
Ru2 N1 2.207(8) . ?
Ru2 Ru3 2.7898(12) . ?
Ru3 C33 1.921(13) . ?
Ru3 C32 1.922(14) . ?
Ru3 C31 1.925(14) . ?
Ru3 C34 1.948(13) . ?
Br1 C11 1.897(12) . ?
Br2 C24 1.908(11) . ?
N1 C1 1.315(13) . ?
N1 C5 1.324(13) . ?
N2 C14 1.340(12) . ?
N2 C18 1.346(13) . ?
O1 C7 1.372(11) . ?
O2 C20 1.363(11) . ?
O3 C27 1.167(11) . ?
O4 C28 1.166(12) . ?
O5 C29 1.149(14) . ?
O6 C30 1.150(13) . ?
O7 C31 1.146(13) . ?
O8 C32 1.148(13) . ?
O9 C33 1.142(13) . ?
O10 C34 1.117(13) . ?
C1 C2 1.387(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.313(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.458(16) . ?
C6 C7 1.354(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.476(14) . ?
C8 C13 1.373(14) . ?
C8 C9 1.385(15) . ?
C9 C10 1.387(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(16) . ?
C12 C13 1.387(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.373(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.324(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.437(15) . ?
C19 C20 1.349(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.508(14) . ?
C21 C22 1.380(14) . ?
C21 C26 1.393(14) . ?
C22 C23 1.360(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.347(17) . ?
C25 C26 1.374(15) . ?
C25 H25 0.9300 . ?
C26 H26 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
C28 Ru1 C27 84.8(5) . . ?
C28 Ru1 O2 172.8(4) . . ?
C27 Ru1 O2 98.1(4) . . ?
C28 Ru1 O1 100.0(4) . . ?
C27 Ru1 O1 170.2(4) . . ?
O2 Ru1 O1 76.1(2) . . ?
C28 Ru1 N2 97.3(4) . . ?
C27 Ru1 N2 97.1(4) . . ?
O2 Ru1 N2 88.9(3) . . ?
O1 Ru1 N2 90.8(3) . . ?
C28 Ru1 Ru3 89.2(3) . . ?
C27 Ru1 Ru3 89.5(3) . . ?
O2 Ru1 Ru3 84.22(16) . . ?
O1 Ru1 Ru3 82.06(16) . . ?
N2 Ru1 Ru3 171.1(2) . . ?
C28 Ru1 Ru2 128.2(4) . . ?
C27 Ru1 Ru2 126.9(3) . . ?
O2 Ru1 Ru2 45.04(17) . . ?
O1 Ru1 Ru2 43.61(16) . . ?
N2 Ru1 Ru2 114.6(2) . . ?
Ru3 Ru1 Ru2 56.57(3) . . ?
C29 Ru2 C30 87.4(5) . . ?
C29 Ru2 O1 97.5(4) . . ?
C30 Ru2 O1 170.9(4) . . ?
C29 Ru2 O2 172.6(4) . . ?
C30 Ru2 O2 97.9(4) . . ?
O1 Ru2 O2 76.5(2) . . ?
C29 Ru2 N1 93.2(4) . . ?
C30 Ru2 N1 98.4(4) . . ?
O1 Ru2 N1 89.0(3) . . ?
O2 Ru2 N1 91.1(3) . . ?
C29 Ru2 Ru3 91.1(4) . . ?
C30 Ru2 Ru3 88.8(4) . . ?
O1 Ru2 Ru3 83.50(16) . . ?
O2 Ru2 Ru3 83.83(16) . . ?
N1 Ru2 Ru3 171.8(2) . . ?
C29 Ru2 Ru1 128.6(4) . . ?
C30 Ru2 Ru1 126.0(4) . . ?
O1 Ru2 Ru1 45.26(17) . . ?
O2 Ru2 Ru1 43.94(16) . . ?
N1 Ru2 Ru1 115.0(2) . . ?
Ru3 Ru2 Ru1 57.02(3) . . ?
C33 Ru3 C32 95.1(5) . . ?
C33 Ru3 C31 93.5(5) . . ?
C32 Ru3 C31 165.6(4) . . ?
C33 Ru3 C34 100.9(5) . . ?
C32 Ru3 C34 94.0(5) . . ?
C31 Ru3 C34 95.7(5) . . ?
C33 Ru3 Ru2 95.6(4) . . ?
C32 Ru3 Ru2 84.3(3) . . ?
C31 Ru3 Ru2 83.4(3) . . ?
C34 Ru3 Ru2 163.5(4) . . ?
C33 Ru3 Ru1 161.9(4) . . ?
C32 Ru3 Ru1 81.7(3) . . ?
C31 Ru3 Ru1 86.5(3) . . ?
C34 Ru3 Ru1 97.1(4) . . ?
Ru2 Ru3 Ru1 66.40(3) . . ?
C1 N1 C5 117.3(10) . . ?
C1 N1 Ru2 119.3(7) . . ?
C5 N1 Ru2 123.5(8) . . ?
C14 N2 C18 116.8(8) . . ?
C14 N2 Ru1 120.5(7) . . ?
C18 N2 Ru1 122.6(6) . . ?
C7 O1 Ru2 124.9(6) . . ?
C7 O1 Ru1 124.9(6) . . ?
Ru2 O1 Ru1 91.1(2) . . ?
C20 O2 Ru1 123.9(5) . . ?
C20 O2 Ru2 124.8(6) . . ?
Ru1 O2 Ru2 91.0(3) . . ?
N1 C1 C2 123.6(11) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.1(12) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 118.8(12) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.8(12) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 120.3(11) . . ?
N1 C5 C6 119.6(11) . . ?
C4 C5 C6 120.1(11) . . ?
C7 C6 C5 129.3(12) . . ?
C7 C6 H6 115.4 . . ?
C5 C6 H6 115.4 . . ?
C6 C7 O1 118.8(10) . . ?
C6 C7 C8 119.6(10) . . ?
O1 C7 C8 113.8(9) . . ?
C13 C8 C9 116.8(10) . . ?
C13 C8 C7 122.0(11) . . ?
C9 C8 C7 121.2(10) . . ?
C8 C9 C10 122.1(11) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 119.0(12) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 120.1(11) . . ?
C12 C11 Br1 122.3(9) . . ?
C10 C11 Br1 117.6(10) . . ?
C11 C12 C13 120.6(11) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 121.4(11) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N2 C14 C15 123.6(11) . . ?
N2 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C16 C15 C14 119.0(11) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.7(11) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 118.3(12) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N2 C18 C17 121.3(10) . . ?
N2 C18 C19 120.0(9) . . ?
C17 C18 C19 118.7(11) . . ?
C20 C19 C18 127.8(12) . . ?
C20 C19 H19 116.1 . . ?
C18 C19 H19 116.1 . . ?
C19 C20 O2 120.6(9) . . ?
C19 C20 C21 117.0(11) . . ?
O2 C20 C21 113.9(8) . . ?
C22 C21 C26 117.1(10) . . ?
C22 C21 C20 121.1(10) . . ?
C26 C21 C20 121.6(9) . . ?
C23 C22 C21 121.1(11) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.5(11) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 121.8(11) . . ?
C25 C24 Br2 119.1(10) . . ?
C23 C24 Br2 119.1(10) . . ?
C24 C25 C26 118.4(12) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C21 121.6(11) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
O3 C27 Ru1 178.6(10) . . ?
O4 C28 Ru1 177.3(10) . . ?
O5 C29 Ru2 177.9(12) . . ?
O6 C30 Ru2 179.0(12) . . ?
O7 C31 Ru3 176.3(10) . . ?
O8 C32 Ru3 177.2(10) . . ?
O9 C33 Ru3 178.7(13) . . ?
O10 C34 Ru3 177.7(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
C28 Ru1 Ru2 C29 3.5(6) . . . . ?
C27 Ru1 Ru2 C29 120.1(6) . . . . ?
O2 Ru1 Ru2 C29 -180.0(5) . . . . ?
O1 Ru1 Ru2 C29 -56.2(5) . . . . ?
N2 Ru1 Ru2 C29 -119.0(5) . . . . ?
Ru3 Ru1 Ru2 C29 60.8(5) . . . . ?
C28 Ru1 Ru2 C30 -117.1(6) . . . . ?
C27 Ru1 Ru2 C30 -0.4(6) . . . . ?
O2 Ru1 Ru2 C30 59.4(5) . . . . ?
O1 Ru1 Ru2 C30 -176.8(5) . . . . ?
N2 Ru1 Ru2 C30 120.4(5) . . . . ?
Ru3 Ru1 Ru2 C30 -59.8(5) . . . . ?
C28 Ru1 Ru2 O1 59.7(5) . . . . ?
C27 Ru1 Ru2 O1 176.3(5) . . . . ?
O2 Ru1 Ru2 O1 -123.8(3) . . . . ?
N2 Ru1 Ru2 O1 -62.9(3) . . . . ?
Ru3 Ru1 Ru2 O1 116.9(2) . . . . ?
C28 Ru1 Ru2 O2 -176.5(4) . . . . ?
C27 Ru1 Ru2 O2 -59.9(5) . . . . ?
O1 Ru1 Ru2 O2 123.8(3) . . . . ?
N2 Ru1 Ru2 O2 60.9(3) . . . . ?
Ru3 Ru1 Ru2 O2 -119.3(2) . . . . ?
C28 Ru1 Ru2 N1 120.4(5) . . . . ?
C27 Ru1 Ru2 N1 -123.0(5) . . . . ?
O2 Ru1 Ru2 N1 -63.1(3) . . . . ?
O1 Ru1 Ru2 N1 60.7(4) . . . . ?
N2 Ru1 Ru2 N1 -2.2(4) . . . . ?
Ru3 Ru1 Ru2 N1 177.6(3) . . . . ?
C28 Ru1 Ru2 Ru3 -57.2(4) . . . . ?
C27 Ru1 Ru2 Ru3 59.4(4) . . . . ?
O2 Ru1 Ru2 Ru3 119.3(2) . . . . ?
O1 Ru1 Ru2 Ru3 -116.9(2) . . . . ?
N2 Ru1 Ru2 Ru3 -179.8(2) . . . . ?
C29 Ru2 Ru3 C33 44.9(6) . . . . ?
C30 Ru2 Ru3 C33 -42.4(6) . . . . ?
O1 Ru2 Ru3 C33 142.3(5) . . . . ?
O2 Ru2 Ru3 C33 -140.6(4) . . . . ?
N1 Ru2 Ru3 C33 166.9(18) . . . . ?
Ru1 Ru2 Ru3 C33 -178.1(4) . . . . ?
C29 Ru2 Ru3 C32 139.5(5) . . . . ?
C30 Ru2 Ru3 C32 52.2(5) . . . . ?
O1 Ru2 Ru3 C32 -123.0(4) . . . . ?
O2 Ru2 Ru3 C32 -45.9(3) . . . . ?
N1 Ru2 Ru3 C32 -98.5(17) . . . . ?
Ru1 Ru2 Ru3 C32 -83.5(3) . . . . ?
C29 Ru2 Ru3 C31 -48.0(5) . . . . ?
C30 Ru2 Ru3 C31 -135.3(5) . . . . ?
O1 Ru2 Ru3 C31 49.5(4) . . . . ?
O2 Ru2 Ru3 C31 126.6(4) . . . . ?
N1 Ru2 Ru3 C31 74.0(17) . . . . ?
Ru1 Ru2 Ru3 C31 89.1(3) . . . . ?
C29 Ru2 Ru3 C34 -135.8(14) . . . . ?
C30 Ru2 Ru3 C34 136.8(14) . . . . ?
O1 Ru2 Ru3 C34 -38.4(14) . . . . ?
O2 Ru2 Ru3 C34 38.7(14) . . . . ?
N1 Ru2 Ru3 C34 -14(2) . . . . ?
Ru1 Ru2 Ru3 C34 1.2(14) . . . . ?
C29 Ru2 Ru3 Ru1 -137.0(4) . . . . ?
C30 Ru2 Ru3 Ru1 135.6(4) . . . . ?
O1 Ru2 Ru3 Ru1 -39.59(18) . . . . ?
O2 Ru2 Ru3 Ru1 37.51(16) . . . . ?
N1 Ru2 Ru3 Ru1 -15.1(17) . . . . ?
C28 Ru1 Ru3 C33 144.9(14) . . . . ?
C27 Ru1 Ru3 C33 -130.3(14) . . . . ?
O2 Ru1 Ru3 C33 -32.1(14) . . . . ?
O1 Ru1 Ru3 C33 44.6(14) . . . . ?
N2 Ru1 Ru3 C33 7(2) . . . . ?
Ru2 Ru1 Ru3 C33 6.2(14) . . . . ?
C28 Ru1 Ru3 C32 -134.1(5) . . . . ?
C27 Ru1 Ru3 C32 -49.2(5) . . . . ?
O2 Ru1 Ru3 C32 49.0(4) . . . . ?
O1 Ru1 Ru3 C32 125.7(4) . . . . ?
N2 Ru1 Ru3 C32 88.5(15) . . . . ?
Ru2 Ru1 Ru3 C32 87.3(3) . . . . ?
C28 Ru1 Ru3 C31 54.3(5) . . . . ?
C27 Ru1 Ru3 C31 139.1(5) . . . . ?
O2 Ru1 Ru3 C31 -122.7(4) . . . . ?
O1 Ru1 Ru3 C31 -46.0(4) . . . . ?
N2 Ru1 Ru3 C31 -83.2(15) . . . . ?
Ru2 Ru1 Ru3 C31 -84.3(3) . . . . ?
C28 Ru1 Ru3 C34 -41.0(5) . . . . ?
C27 Ru1 Ru3 C34 43.8(5) . . . . ?
O2 Ru1 Ru3 C34 142.0(4) . . . . ?
O1 Ru1 Ru3 C34 -141.3(4) . . . . ?
N2 Ru1 Ru3 C34 -178.5(15) . . . . ?
Ru2 Ru1 Ru3 C34 -179.7(4) . . . . ?
C28 Ru1 Ru3 Ru2 138.6(3) . . . . ?
C27 Ru1 Ru3 Ru2 -136.5(3) . . . . ?
O2 Ru1 Ru3 Ru2 -38.35(16) . . . . ?
O1 Ru1 Ru3 Ru2 38.38(17) . . . . ?
N2 Ru1 Ru3 Ru2 1.2(14) . . . . ?
C29 Ru2 N1 C1 -97.3(10) . . . . ?
C30 Ru2 N1 C1 -9.5(10) . . . . ?
O1 Ru2 N1 C1 165.3(9) . . . . ?
O2 Ru2 N1 C1 88.7(9) . . . . ?
Ru3 Ru2 N1 C1 140.9(14) . . . . ?
Ru1 Ru2 N1 C1 127.0(8) . . . . ?
C29 Ru2 N1 C5 81.7(10) . . . . ?
C30 Ru2 N1 C5 169.5(10) . . . . ?
O1 Ru2 N1 C5 -15.8(10) . . . . ?
O2 Ru2 N1 C5 -92.3(10) . . . . ?
Ru3 Ru2 N1 C5 -40(2) . . . . ?
Ru1 Ru2 N1 C5 -54.1(10) . . . . ?
C28 Ru1 N2 C14 -14.5(8) . . . . ?
C27 Ru1 N2 C14 -100.2(8) . . . . ?
O2 Ru1 N2 C14 161.8(7) . . . . ?
O1 Ru1 N2 C14 85.7(7) . . . . ?
Ru3 Ru1 N2 C14 122.5(13) . . . . ?
Ru2 Ru1 N2 C14 123.6(7) . . . . ?
C28 Ru1 N2 C18 170.1(8) . . . . ?
C27 Ru1 N2 C18 84.4(8) . . . . ?
O2 Ru1 N2 C18 -13.6(8) . . . . ?
O1 Ru1 N2 C18 -89.7(8) . . . . ?
Ru3 Ru1 N2 C18 -52.9(18) . . . . ?
Ru2 Ru1 N2 C18 -51.8(8) . . . . ?
C29 Ru2 O1 C7 -85.5(8) . . . . ?
C30 Ru2 O1 C7 152(3) . . . . ?
O2 Ru2 O1 C7 99.1(7) . . . . ?
N1 Ru2 O1 C7 7.6(8) . . . . ?
Ru3 Ru2 O1 C7 -175.8(7) . . . . ?
Ru1 Ru2 O1 C7 135.4(8) . . . . ?
C29 Ru2 O1 Ru1 139.1(4) . . . . ?
C30 Ru2 O1 Ru1 17(3) . . . . ?
O2 Ru2 O1 Ru1 -36.4(2) . . . . ?
N1 Ru2 O1 Ru1 -127.8(3) . . . . ?
Ru3 Ru2 O1 Ru1 48.83(16) . . . . ?
C28 Ru1 O1 C7 88.2(8) . . . . ?
C27 Ru1 O1 C7 -153(2) . . . . ?
O2 Ru1 O1 C7 -98.1(8) . . . . ?
N2 Ru1 O1 C7 -9.4(8) . . . . ?
Ru3 Ru1 O1 C7 175.9(8) . . . . ?
Ru2 Ru1 O1 C7 -135.4(8) . . . . ?
C28 Ru1 O1 Ru2 -136.5(4) . . . . ?
C27 Ru1 O1 Ru2 -17(2) . . . . ?
O2 Ru1 O1 Ru2 37.3(2) . . . . ?
N2 Ru1 O1 Ru2 125.9(3) . . . . ?
Ru3 Ru1 O1 Ru2 -48.70(16) . . . . ?
C28 Ru1 O2 C20 157(3) . . . . ?
C27 Ru1 O2 C20 -89.9(8) . . . . ?
O1 Ru1 O2 C20 98.2(7) . . . . ?
N2 Ru1 O2 C20 7.1(7) . . . . ?
Ru3 Ru1 O2 C20 -178.6(7) . . . . ?
Ru2 Ru1 O2 C20 134.4(8) . . . . ?
C28 Ru1 O2 Ru2 22(3) . . . . ?
C27 Ru1 O2 Ru2 135.7(3) . . . . ?
O1 Ru1 O2 Ru2 -36.2(2) . . . . ?
N2 Ru1 O2 Ru2 -127.3(2) . . . . ?
Ru3 Ru1 O2 Ru2 47.04(14) . . . . ?
C29 Ru2 O2 C20 -134(3) . . . . ?
C30 Ru2 O2 C20 90.9(7) . . . . ?
O1 Ru2 O2 C20 -96.4(7) . . . . ?
N1 Ru2 O2 C20 -7.7(7) . . . . ?
Ru3 Ru2 O2 C20 178.8(7) . . . . ?
Ru1 Ru2 O2 C20 -133.8(7) . . . . ?
C29 Ru2 O2 Ru1 0(3) . . . . ?
C30 Ru2 O2 Ru1 -135.3(4) . . . . ?
O1 Ru2 O2 Ru1 37.4(2) . . . . ?
N1 Ru2 O2 Ru1 126.1(3) . . . . ?
Ru3 Ru2 O2 Ru1 -47.40(14) . . . . ?
C5 N1 C1 C2 5.5(18) . . . . ?
Ru2 N1 C1 C2 -175.5(9) . . . . ?
N1 C1 C2 C3 -5(2) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C1 N1 C5 C4 -2.1(18) . . . . ?
Ru2 N1 C5 C4 178.9(9) . . . . ?
C1 N1 C5 C6 178.1(12) . . . . ?
Ru2 N1 C5 C6 -0.9(17) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C3 C4 C5 C6 178.4(14) . . . . ?
N1 C5 C6 C7 40(2) . . . . ?
C4 C5 C6 C7 -139.6(15) . . . . ?
C5 C6 C7 O1 -50(2) . . . . ?
C5 C6 C7 C8 162.8(13) . . . . ?
Ru2 O1 C7 C6 18.2(14) . . . . ?
Ru1 O1 C7 C6 139.3(10) . . . . ?
Ru2 O1 C7 C8 167.3(6) . . . . ?
Ru1 O1 C7 C8 -71.6(11) . . . . ?
C6 C7 C8 C13 -56.4(16) . . . . ?
O1 C7 C8 C13 154.7(10) . . . . ?
C6 C7 C8 C9 125.1(13) . . . . ?
O1 C7 C8 C9 -23.8(14) . . . . ?
C13 C8 C9 C10 -1.5(17) . . . . ?
C7 C8 C9 C10 177.1(10) . . . . ?
C8 C9 C10 C11 0.5(18) . . . . ?
C9 C10 C11 C12 1.4(19) . . . . ?
C9 C10 C11 Br1 179.6(9) . . . . ?
C10 C11 C12 C13 -2.3(19) . . . . ?
Br1 C11 C12 C13 179.5(9) . . . . ?
C9 C8 C13 C12 0.6(17) . . . . ?
C7 C8 C13 C12 -178.0(10) . . . . ?
C11 C12 C13 C8 1.3(19) . . . . ?
C18 N2 C14 C15 -0.5(15) . . . . ?
Ru1 N2 C14 C15 -176.2(8) . . . . ?
N2 C14 C15 C16 3.1(18) . . . . ?
C14 C15 C16 C17 -5.2(19) . . . . ?
C15 C16 C17 C18 4.6(18) . . . . ?
C14 N2 C18 C17 -0.1(15) . . . . ?
Ru1 N2 C18 C17 175.5(8) . . . . ?
C14 N2 C18 C19 179.7(10) . . . . ?
Ru1 N2 C18 C19 -4.8(14) . . . . ?
C16 C17 C18 N2 -1.9(17) . . . . ?
C16 C17 C18 C19 178.3(11) . . . . ?
N2 C18 C19 C20 43.6(18) . . . . ?
C17 C18 C19 C20 -136.6(13) . . . . ?
C18 C19 C20 O2 -52.3(17) . . . . ?
C18 C19 C20 C21 161.5(11) . . . . ?
Ru1 O2 C20 C19 19.3(14) . . . . ?
Ru2 O2 C20 C19 138.9(9) . . . . ?
Ru1 O2 C20 C21 166.4(6) . . . . ?
Ru2 O2 C20 C21 -74.0(10) . . . . ?
C19 C20 C21 C22 118.8(13) . . . . ?
O2 C20 C21 C22 -29.5(15) . . . . ?
C19 C20 C21 C26 -56.2(15) . . . . ?
O2 C20 C21 C26 155.4(10) . . . . ?
C26 C21 C22 C23 -5.6(18) . . . . ?
C20 C21 C22 C23 179.2(11) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C22 C23 C24 Br2 177.7(9) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
Br2 C24 C25 C26 -176.7(10) . . . . ?
C24 C25 C26 C21 -6(2) . . . . ?
C22 C21 C26 C25 6.7(18) . . . . ?
C20 C21 C26 C25 -178.1(11) . . . . ?
C28 Ru1 C27 O3 28(39) . . . . ?
O2 Ru1 C27 O3 -145(39) . . . . ?
O1 Ru1 C27 O3 -92(39) . . . . ?
N2 Ru1 C27 O3 125(39) . . . . ?
Ru3 Ru1 C27 O3 -61(39) . . . . ?
Ru2 Ru1 C27 O3 -107(39) . . . . ?
C27 Ru1 C28 O4 -81(22) . . . . ?
O2 Ru1 C28 O4 33(24) . . . . ?
O1 Ru1 C28 O4 90(22) . . . . ?
N2 Ru1 C28 O4 -178(100) . . . . ?
Ru3 Ru1 C28 O4 8(22) . . . . ?
Ru2 Ru1 C28 O4 53(22) . . . . ?
C30 Ru2 C29 O5 89(37) . . . . ?
O1 Ru2 C29 O5 -84(37) . . . . ?
O2 Ru2 C29 O5 -47(39) . . . . ?
N1 Ru2 C29 O5 -173(100) . . . . ?
Ru3 Ru2 C29 O5 0(37) . . . . ?
Ru1 Ru2 C29 O5 -47(37) . . . . ?
C29 Ru2 C30 O6 -22(63) . . . . ?
O1 Ru2 C30 O6 101(62) . . . . ?
O2 Ru2 C30 O6 153(63) . . . . ?
N1 Ru2 C30 O6 -115(63) . . . . ?
Ru3 Ru2 C30 O6 69(63) . . . . ?
Ru1 Ru2 C30 O6 116(62) . . . . ?
C33 Ru3 C31 O7 39(17) . . . . ?
C32 Ru3 C31 O7 166(16) . . . . ?
C34 Ru3 C31 O7 -62(17) . . . . ?
Ru2 Ru3 C31 O7 135(17) . . . . ?
Ru1 Ru3 C31 O7 -159(17) . . . . ?
C33 Ru3 C32 O8 -106(20) . . . . ?
C31 Ru3 C32 O8 128(20) . . . . ?
C34 Ru3 C32 O8 -5(20) . . . . ?
Ru2 Ru3 C32 O8 159(20) . . . . ?
Ru1 Ru3 C32 O8 92(20) . . . . ?
C32 Ru3 C33 O9 28(64) . . . . ?
C31 Ru3 C33 O9 -164(64) . . . . ?
C34 Ru3 C33 O9 -68(64) . . . . ?
Ru2 Ru3 C33 O9 112(64) . . . . ?
Ru1 Ru3 C33 O9 107(64) . . . . ?
C33 Ru3 C34 O10 53(34) . . . . ?
C32 Ru3 C34 O10 -43(34) . . . . ?
C31 Ru3 C34 O10 148(34) . . . . ?
Ru2 Ru3 C34 O10 -126(34) . . . . ?
Ru1 Ru3 C34 O10 -125(34) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.133
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170408d
_database_code_depnum_ccdc_archive 'CCDC 1543441'
_audit_update_record             
;
2017-04-11 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H22 F6 N2 O10 Ru3'
_chemical_formula_weight         1059.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   12.4137(11)
_cell_length_b                   12.4513(12)
_cell_length_c                   13.0078(13)
_cell_angle_alpha                94.7580(10)
_cell_angle_beta                 97.7260(10)
_cell_angle_gamma                107.663(2)
_cell_volume                     1882.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4985
_cell_measurement_theta_min      2.977
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6096
_exptl_absorpt_correction_T_max  0.6853
_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            9486
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6525
_reflns_number_gt                5340
_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)+(0.0476P)²+7.9244P] 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         6525
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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 0.25317(4) 0.18065(4) 0.37217(4) 0.03043(15) Uani 1 1 d . . .
Ru2 Ru 0.30400(4) 0.21240(4) 0.15221(4) 0.03115(15) Uani 1 1 d . . .
Ru3 Ru 0.37846(5) 0.06455(5) 0.27267(4) 0.03660(16) Uani 1 1 d . . .
F1 F 0.1627(5) 0.5329(5) 0.1803(5) 0.0904(18) Uani 1 1 d . . .
F2 F 0.2255(7) 0.6260(7) 0.3298(6) 0.113(2) Uani 1 1 d . . .
F3 F 0.2356(7) 0.7118(6) 0.1951(7) 0.136(3) Uani 1 1 d . . .
F4 F -0.0409(6) 0.3575(5) 0.2969(6) 0.107(2) Uani 1 1 d . . .
F5 F -0.1231(7) 0.3043(6) 0.1430(6) 0.107(2) Uani 1 1 d . . .
F6 F -0.2206(6) 0.3080(6) 0.2618(7) 0.114(2) Uani 1 1 d . . .
N1 N 0.1637(5) 0.2880(5) 0.4459(5) 0.0399(13) Uani 1 1 d . . .
N2 N 0.2202(5) 0.3187(5) 0.0608(4) 0.0392(13) Uani 1 1 d . . .
O1 O 0.3421(4) 0.3207(3) 0.2993(3) 0.0344(10) Uani 1 1 d . . .
O2 O 0.1523(4) 0.1499(3) 0.2185(3) 0.0321(10) Uani 1 1 d . . .
O3 O 0.4270(5) 0.2234(6) 0.5656(4) 0.0666(17) Uani 1 1 d . . .
O4 O 0.1283(6) -0.0393(5) 0.4431(5) 0.0664(17) Uani 1 1 d . . .
O5 O 0.5370(5) 0.2954(6) 0.0942(5) 0.0710(18) Uani 1 1 d . . .
O6 O 0.2522(6) 0.0299(5) -0.0286(5) 0.0688(17) Uani 1 1 d . . .
O7 O 0.1436(5) -0.1029(5) 0.1697(5) 0.0642(16) Uani 1 1 d . . .
O8 O 0.5775(5) 0.2779(5) 0.3728(5) 0.0624(16) Uani 1 1 d . . .
O9 O 0.3904(7) -0.0900(6) 0.4433(6) 0.088(2) Uani 1 1 d . . .
O10 O 0.5063(6) -0.0255(6) 0.1174(6) 0.086(2) Uani 1 1 d . . .
C1 C 0.0657(7) 0.2386(6) 0.4810(6) 0.0474(18) Uani 1 1 d . . .
H1 H 0.0277 0.1617 0.4589 0.057 Uiso 1 1 calc R . .
C2 C 0.0190(8) 0.2959(7) 0.5478(7) 0.062(2) Uani 1 1 d . . .
H2 H -0.0472 0.2576 0.5726 0.075 Uiso 1 1 calc R . .
C3 C 0.0716(9) 0.4106(7) 0.5776(8) 0.071(3) Uani 1 1 d . . .
H3 H 0.0404 0.4519 0.6211 0.085 Uiso 1 1 calc R . .
C4 C 0.1718(8) 0.4633(7) 0.5417(7) 0.060(2) Uani 1 1 d . . .
H4 H 0.2098 0.5405 0.5619 0.072 Uiso 1 1 calc R . .
C5 C 0.2153(7) 0.4009(6) 0.4754(6) 0.0445(17) Uani 1 1 d . . .
C6 C 0.3230(7) 0.4562(6) 0.4343(6) 0.0444(18) Uani 1 1 d . . .
H6A H 0.3853 0.4359 0.4721 0.053 Uiso 1 1 calc R . .
H6B H 0.3414 0.5381 0.4486 0.053 Uiso 1 1 calc R . .
C7 C 0.3162(6) 0.4238(5) 0.3171(5) 0.0375(15) Uani 1 1 d . . .
H7 H 0.2377 0.4118 0.2820 0.045 Uiso 1 1 calc R . .
C8 C 0.3982(7) 0.5186(6) 0.2708(6) 0.0442(17) Uani 1 1 d . . .
C9 C 0.3672(8) 0.6078(6) 0.2309(7) 0.055(2) Uani 1 1 d . . .
C10 C 0.4444(10) 0.6873(7) 0.1851(7) 0.072(3) Uani 1 1 d . . .
H10 H 0.4218 0.7440 0.1552 0.087 Uiso 1 1 calc R . .
C11 C 0.5523(10) 0.6836(8) 0.1834(7) 0.076(3) Uani 1 1 d . . .
H11 H 0.6034 0.7383 0.1537 0.091 Uiso 1 1 calc R . .
C12 C 0.5856(9) 0.6003(8) 0.2250(7) 0.070(3) Uani 1 1 d . . .
H12 H 0.6599 0.5986 0.2247 0.084 Uiso 1 1 calc R . .
C13 C 0.5079(7) 0.5163(7) 0.2688(6) 0.055(2) Uani 1 1 d . . .
H13 H 0.5310 0.4588 0.2965 0.066 Uiso 1 1 calc R . .
C14 C 0.2516(9) 0.6189(8) 0.2331(8) 0.068(3) Uani 1 1 d . . .
C15 C 0.2839(7) 0.4103(6) 0.0235(6) 0.0490(19) Uani 1 1 d . . .
H15 H 0.3631 0.4342 0.0442 0.059 Uiso 1 1 calc R . .
C16 C 0.2374(8) 0.4700(7) -0.0438(7) 0.058(2) Uani 1 1 d . . .
H16 H 0.2843 0.5340 -0.0665 0.069 Uiso 1 1 calc R . .
C17 C 0.1230(8) 0.4349(7) -0.0766(7) 0.059(2) Uani 1 1 d . . .
H17 H 0.0902 0.4732 -0.1235 0.071 Uiso 1 1 calc R . .
C18 C 0.0554(8) 0.3413(7) -0.0396(6) 0.056(2) Uani 1 1 d . . .
H18 H -0.0239 0.3172 -0.0600 0.067 Uiso 1 1 calc R . .
C19 C 0.1064(6) 0.2826(6) 0.0287(6) 0.0418(16) Uani 1 1 d . . .
C20 C 0.0340(6) 0.1810(6) 0.0691(5) 0.0409(16) Uani 1 1 d . . .
H20A H 0.0476 0.1136 0.0382 0.049 Uiso 1 1 calc R . .
H20B H -0.0461 0.1730 0.0467 0.049 Uiso 1 1 calc R . .
C21 C 0.0571(6) 0.1871(6) 0.1885(5) 0.0366(15) Uani 1 1 d . . .
H21 H 0.0764 0.2667 0.2188 0.044 Uiso 1 1 calc R . .
C22 C -0.0479(6) 0.1179(6) 0.2294(6) 0.0399(16) Uani 1 1 d . . .
C23 C -0.1370(7) 0.1597(7) 0.2522(6) 0.0499(19) Uani 1 1 d . . .
C24 C -0.2315(7) 0.0919(9) 0.2869(7) 0.064(2) Uani 1 1 d . . .
H24 H -0.2896 0.1210 0.3007 0.077 Uiso 1 1 calc R . .
C25 C -0.2407(8) -0.0192(9) 0.3013(7) 0.068(3) Uani 1 1 d . . .
H25 H -0.3036 -0.0644 0.3264 0.082 Uiso 1 1 calc R . .
C26 C -0.1563(7) -0.0616(8) 0.2782(7) 0.060(2) Uani 1 1 d . . .
H26 H -0.1635 -0.1368 0.2864 0.072 Uiso 1 1 calc R . .
C27 C -0.0602(6) 0.0041(6) 0.2429(6) 0.0472(18) Uani 1 1 d . . .
H27 H -0.0039 -0.0271 0.2282 0.057 Uiso 1 1 calc R . .
C28 C -0.1324(8) 0.2797(8) 0.2390(8) 0.065(2) Uani 1 1 d . . .
C29 C 0.3609(7) 0.2071(6) 0.4926(6) 0.0419(17) Uani 1 1 d . . .
C30 C 0.1759(6) 0.0446(6) 0.4160(6) 0.0420(17) Uani 1 1 d . . .
C31 C 0.4484(7) 0.2653(6) 0.1163(6) 0.0457(18) Uani 1 1 d . . .
C32 C 0.2708(6) 0.0994(7) 0.0401(6) 0.0441(17) Uani 1 1 d . . .
C33 C 0.2309(7) -0.0391(6) 0.2073(6) 0.0438(17) Uani 1 1 d . . .
C34 C 0.5050(6) 0.1994(6) 0.3359(6) 0.0416(16) Uani 1 1 d . . .
C35 C 0.3918(7) -0.0311(7) 0.3813(7) 0.053(2) Uani 1 1 d . . .
C36 C 0.4601(7) 0.0089(7) 0.1746(7) 0.053(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 C29 1.853(8) . ?
Ru1 C30 1.854(8) . ?
Ru1 O1 2.131(4) . ?
Ru1 O2 2.149(4) . ?
Ru1 N1 2.218(6) . ?
Ru1 Ru3 2.7891(8) . ?
Ru1 Ru2 3.0434(8) . ?
Ru2 C32 1.850(8) . ?
Ru2 C31 1.851(8) . ?
Ru2 O2 2.134(4) . ?
Ru2 O1 2.155(4) . ?
Ru2 N2 2.238(6) . ?
Ru2 Ru3 2.7965(8) . ?
Ru3 C33 1.926(8) . ?
Ru3 C36 1.939(8) . ?
Ru3 C35 1.944(8) . ?
Ru3 C34 1.946(8) . ?
F1 C14 1.339(11) . ?
F2 C14 1.342(12) . ?
F3 C14 1.353(10) . ?
F4 C28 1.333(11) . ?
F5 C28 1.322(11) . ?
F6 C28 1.310(10) . ?
N1 C1 1.344(9) . ?
N1 C5 1.353(9) . ?
N2 C19 1.341(9) . ?
N2 C15 1.345(9) . ?
O1 C7 1.424(8) . ?
O2 C21 1.416(8) . ?
O3 C29 1.129(9) . ?
O4 C30 1.143(9) . ?
O5 C31 1.134(9) . ?
O6 C32 1.138(9) . ?
O7 C33 1.147(9) . ?
O8 C34 1.126(9) . ?
O9 C35 1.132(10) . ?
O10 C36 1.131(9) . ?
C1 C2 1.373(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.497(10) . ?
C6 C7 1.529(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.532(10) . ?
C7 H7 0.9800 . ?
C8 C13 1.374(11) . ?
C8 C9 1.397(11) . ?
C9 C10 1.389(12) . ?
C9 C14 1.486(14) . ?
C10 C11 1.357(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.373(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.494(10) . ?
C20 C21 1.531(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.519(9) . ?
C21 H21 0.9800 . ?
C22 C27 1.407(10) . ?
C22 C23 1.412(10) . ?
C23 C24 1.377(11) . ?
C23 C28 1.503(12) . ?
C24 C25 1.383(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.364(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(11) . ?
C26 H26 0.9300 . ?
C27 H27 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
C29 Ru1 C30 87.7(3) . . ?
C29 Ru1 O1 97.5(3) . . ?
C30 Ru1 O1 170.8(2) . . ?
C29 Ru1 O2 170.1(3) . . ?
C30 Ru1 O2 96.8(2) . . ?
O1 Ru1 O2 77.00(16) . . ?
C29 Ru1 N1 91.6(3) . . ?
C30 Ru1 N1 97.7(3) . . ?
O1 Ru1 N1 89.79(19) . . ?
O2 Ru1 N1 96.56(19) . . ?
C29 Ru1 Ru3 88.5(2) . . ?
C30 Ru1 Ru3 87.8(2) . . ?
O1 Ru1 Ru3 84.70(12) . . ?
O2 Ru1 Ru3 82.87(11) . . ?
N1 Ru1 Ru3 174.45(15) . . ?
C29 Ru1 Ru2 126.1(2) . . ?
C30 Ru1 Ru2 125.9(2) . . ?
O1 Ru1 Ru2 45.09(11) . . ?
O2 Ru1 Ru2 44.51(11) . . ?
N1 Ru1 Ru2 118.91(15) . . ?
Ru3 Ru1 Ru2 57.102(18) . . ?
C32 Ru2 C31 86.4(3) . . ?
C32 Ru2 O2 98.8(3) . . ?
C31 Ru2 O2 170.4(3) . . ?
C32 Ru2 O1 170.0(3) . . ?
C31 Ru2 O1 96.7(3) . . ?
O2 Ru2 O1 76.81(16) . . ?
C32 Ru2 N2 93.1(3) . . ?
C31 Ru2 N2 98.5(3) . . ?
O2 Ru2 N2 89.26(19) . . ?
O1 Ru2 N2 95.74(18) . . ?
C32 Ru2 Ru3 86.5(2) . . ?
C31 Ru2 Ru3 89.4(2) . . ?
O2 Ru2 Ru3 82.96(11) . . ?
O1 Ru2 Ru3 84.08(12) . . ?
N2 Ru2 Ru3 172.05(15) . . ?
C32 Ru2 Ru1 126.6(2) . . ?
C31 Ru2 Ru1 125.7(2) . . ?
O2 Ru2 Ru1 44.91(12) . . ?
O1 Ru2 Ru1 44.45(11) . . ?
N2 Ru2 Ru1 117.96(15) . . ?
Ru3 Ru2 Ru1 56.866(18) . . ?
C33 Ru3 C36 93.8(3) . . ?
C33 Ru3 C35 92.0(3) . . ?
C36 Ru3 C35 99.4(4) . . ?
C33 Ru3 C34 164.2(3) . . ?
C36 Ru3 C34 96.5(3) . . ?
C35 Ru3 C34 98.0(3) . . ?
C33 Ru3 Ru1 85.1(2) . . ?
C36 Ru3 Ru1 164.6(3) . . ?
C35 Ru3 Ru1 95.9(3) . . ?
C34 Ru3 Ru1 81.8(2) . . ?
C33 Ru3 Ru2 81.6(2) . . ?
C36 Ru3 Ru2 98.6(3) . . ?
C35 Ru3 Ru2 161.2(3) . . ?
C34 Ru3 Ru2 85.0(2) . . ?
Ru1 Ru3 Ru2 66.03(2) . . ?
C1 N1 C5 117.6(6) . . ?
C1 N1 Ru1 119.6(5) . . ?
C5 N1 Ru1 121.5(5) . . ?
C19 N2 C15 118.4(6) . . ?
C19 N2 Ru2 120.3(5) . . ?
C15 N2 Ru2 120.6(5) . . ?
C7 O1 Ru1 117.4(4) . . ?
C7 O1 Ru2 126.1(4) . . ?
Ru1 O1 Ru2 90.46(16) . . ?
C21 O2 Ru2 119.7(4) . . ?
C21 O2 Ru1 126.4(4) . . ?
Ru2 O2 Ru1 90.58(16) . . ?
N1 C1 C2 123.3(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.0(8) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.6(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.8(7) . . ?
N1 C5 C6 117.5(6) . . ?
C4 C5 C6 120.8(6) . . ?
C5 C6 C7 114.3(6) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 C6 110.0(5) . . ?
O1 C7 C8 110.1(6) . . ?
C6 C7 C8 111.1(5) . . ?
O1 C7 H7 108.5 . . ?
C6 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
C13 C8 C9 118.3(7) . . ?
C13 C8 C7 118.5(7) . . ?
C9 C8 C7 123.2(7) . . ?
C10 C9 C8 119.9(9) . . ?
C10 C9 C14 118.3(8) . . ?
C8 C9 C14 121.8(8) . . ?
C11 C10 C9 121.0(9) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.1(9) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(10) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.6(9) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
F1 C14 F2 102.9(9) . . ?
F1 C14 F3 103.6(8) . . ?
F2 C14 F3 104.0(9) . . ?
F1 C14 C9 116.2(8) . . ?
F2 C14 C9 113.5(8) . . ?
F3 C14 C9 115.0(9) . . ?
N2 C15 C16 123.0(8) . . ?
N2 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 119.3(7) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.0(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 119.8(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
N2 C19 C18 120.4(7) . . ?
N2 C19 C20 119.3(6) . . ?
C18 C19 C20 120.2(7) . . ?
C19 C20 C21 113.7(6) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
O2 C21 C22 111.2(5) . . ?
O2 C21 C20 109.4(5) . . ?
C22 C21 C20 111.5(5) . . ?
O2 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C20 C21 H21 108.2 . . ?
C27 C22 C23 117.2(7) . . ?
C27 C22 C21 118.8(6) . . ?
C23 C22 C21 123.9(6) . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 C28 117.6(8) . . ?
C22 C23 C28 121.2(7) . . ?
C23 C24 C25 120.5(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.1(8) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 122.0(8) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C22 120.0(8) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
F6 C28 F5 105.4(9) . . ?
F6 C28 F4 105.2(8) . . ?
F5 C28 F4 102.9(9) . . ?
F6 C28 C23 115.3(8) . . ?
F5 C28 C23 113.5(8) . . ?
F4 C28 C23 113.3(8) . . ?
O3 C29 Ru1 179.7(8) . . ?
O4 C30 Ru1 180.0(8) . . ?
O5 C31 Ru2 178.6(7) . . ?
O6 C32 Ru2 178.9(7) . . ?
O7 C33 Ru3 178.2(7) . . ?
O8 C34 Ru3 179.4(7) . . ?
O9 C35 Ru3 174.5(8) . . ?
O10 C36 Ru3 178.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 Ru1 Ru2 C32 114.2(4) . . . . ?
C30 Ru1 Ru2 C32 -3.5(4) . . . . ?
O1 Ru1 Ru2 C32 174.2(3) . . . . ?
O2 Ru1 Ru2 C32 -61.7(3) . . . . ?
N1 Ru1 Ru2 C32 -129.6(3) . . . . ?
Ru3 Ru1 Ru2 C32 54.9(3) . . . . ?
C29 Ru1 Ru2 C31 -1.7(4) . . . . ?
C30 Ru1 Ru2 C31 -119.4(4) . . . . ?
O1 Ru1 Ru2 C31 58.3(3) . . . . ?
O2 Ru1 Ru2 C31 -177.6(3) . . . . ?
N1 Ru1 Ru2 C31 114.5(3) . . . . ?
Ru3 Ru1 Ru2 C31 -61.0(3) . . . . ?
C29 Ru1 Ru2 O2 175.9(3) . . . . ?
C30 Ru1 Ru2 O2 58.2(3) . . . . ?
O1 Ru1 Ru2 O2 -124.1(2) . . . . ?
N1 Ru1 Ru2 O2 -67.9(2) . . . . ?
Ru3 Ru1 Ru2 O2 116.57(16) . . . . ?
C29 Ru1 Ru2 O1 -60.0(3) . . . . ?
C30 Ru1 Ru2 O1 -177.7(3) . . . . ?
O2 Ru1 Ru2 O1 124.1(2) . . . . ?
N1 Ru1 Ru2 O1 56.2(2) . . . . ?
Ru3 Ru1 Ru2 O1 -119.31(17) . . . . ?
C29 Ru1 Ru2 N2 -127.7(3) . . . . ?
C30 Ru1 Ru2 N2 114.6(3) . . . . ?
O1 Ru1 Ru2 N2 -67.7(2) . . . . ?
O2 Ru1 Ru2 N2 56.4(2) . . . . ?
N1 Ru1 Ru2 N2 -11.5(2) . . . . ?
Ru3 Ru1 Ru2 N2 172.98(16) . . . . ?
C29 Ru1 Ru2 Ru3 59.3(3) . . . . ?
C30 Ru1 Ru2 Ru3 -58.4(3) . . . . ?
O1 Ru1 Ru2 Ru3 119.31(17) . . . . ?
O2 Ru1 Ru2 Ru3 -116.57(16) . . . . ?
N1 Ru1 Ru2 Ru3 175.50(17) . . . . ?
C29 Ru1 Ru3 C33 141.0(3) . . . . ?
C30 Ru1 Ru3 C33 53.3(3) . . . . ?
O1 Ru1 Ru3 C33 -121.3(3) . . . . ?
O2 Ru1 Ru3 C33 -43.8(3) . . . . ?
N1 Ru1 Ru3 C33 -128.3(16) . . . . ?
Ru2 Ru1 Ru3 C33 -83.0(2) . . . . ?
C29 Ru1 Ru3 C36 -132.3(10) . . . . ?
C30 Ru1 Ru3 C36 139.9(10) . . . . ?
O1 Ru1 Ru3 C36 -34.7(9) . . . . ?
O2 Ru1 Ru3 C36 42.8(9) . . . . ?
N1 Ru1 Ru3 C36 -41.7(19) . . . . ?
Ru2 Ru1 Ru3 C36 3.6(9) . . . . ?
C29 Ru1 Ru3 C35 49.5(3) . . . . ?
C30 Ru1 Ru3 C35 -38.2(3) . . . . ?
O1 Ru1 Ru3 C35 147.1(3) . . . . ?
O2 Ru1 Ru3 C35 -135.4(3) . . . . ?
N1 Ru1 Ru3 C35 140.2(16) . . . . ?
Ru2 Ru1 Ru3 C35 -174.6(2) . . . . ?
C29 Ru1 Ru3 C34 -47.8(3) . . . . ?
C30 Ru1 Ru3 C34 -135.5(3) . . . . ?
O1 Ru1 Ru3 C34 49.8(2) . . . . ?
O2 Ru1 Ru3 C34 127.4(2) . . . . ?
N1 Ru1 Ru3 C34 42.9(16) . . . . ?
Ru2 Ru1 Ru3 C34 88.2(2) . . . . ?
C29 Ru1 Ru3 Ru2 -136.0(2) . . . . ?
C30 Ru1 Ru3 Ru2 136.3(2) . . . . ?
O1 Ru1 Ru3 Ru2 -38.33(12) . . . . ?
O2 Ru1 Ru3 Ru2 39.19(11) . . . . ?
N1 Ru1 Ru3 Ru2 -45.3(16) . . . . ?
C32 Ru2 Ru3 C33 -50.5(3) . . . . ?
C31 Ru2 Ru3 C33 -137.0(3) . . . . ?
O2 Ru2 Ru3 C33 48.8(3) . . . . ?
O1 Ru2 Ru3 C33 126.2(3) . . . . ?
N2 Ru2 Ru3 C33 37.0(11) . . . . ?
Ru1 Ru2 Ru3 C33 88.3(2) . . . . ?
C32 Ru2 Ru3 C36 42.1(3) . . . . ?
C31 Ru2 Ru3 C36 -44.3(3) . . . . ?
O2 Ru2 Ru3 C36 141.5(3) . . . . ?
O1 Ru2 Ru3 C36 -141.2(3) . . . . ?
N2 Ru2 Ru3 C36 129.7(11) . . . . ?
Ru1 Ru2 Ru3 C36 -179.0(2) . . . . ?
C32 Ru2 Ru3 C35 -121.8(8) . . . . ?
C31 Ru2 Ru3 C35 151.8(8) . . . . ?
O2 Ru2 Ru3 C35 -22.4(7) . . . . ?
O1 Ru2 Ru3 C35 54.9(7) . . . . ?
N2 Ru2 Ru3 C35 -34.2(13) . . . . ?
Ru1 Ru2 Ru3 C35 17.1(7) . . . . ?
C32 Ru2 Ru3 C34 137.9(3) . . . . ?
C31 Ru2 Ru3 C34 51.5(3) . . . . ?
O2 Ru2 Ru3 C34 -122.8(2) . . . . ?
O1 Ru2 Ru3 C34 -45.4(2) . . . . ?
N2 Ru2 Ru3 C34 -134.5(11) . . . . ?
Ru1 Ru2 Ru3 C34 -83.2(2) . . . . ?
C32 Ru2 Ru3 Ru1 -138.8(2) . . . . ?
C31 Ru2 Ru3 Ru1 134.7(2) . . . . ?
O2 Ru2 Ru3 Ru1 -39.51(11) . . . . ?
O1 Ru2 Ru3 Ru1 37.87(12) . . . . ?
N2 Ru2 Ru3 Ru1 -51.3(10) . . . . ?
C29 Ru1 N1 C1 -102.5(6) . . . . ?
C30 Ru1 N1 C1 -14.6(6) . . . . ?
O1 Ru1 N1 C1 160.1(6) . . . . ?
O2 Ru1 N1 C1 83.2(6) . . . . ?
Ru3 Ru1 N1 C1 167.0(13) . . . . ?
Ru2 Ru1 N1 C1 124.0(5) . . . . ?
C29 Ru1 N1 C5 64.3(6) . . . . ?
C30 Ru1 N1 C5 152.2(6) . . . . ?
O1 Ru1 N1 C5 -33.2(6) . . . . ?
O2 Ru1 N1 C5 -110.0(6) . . . . ?
Ru3 Ru1 N1 C5 -26(2) . . . . ?
Ru2 Ru1 N1 C5 -69.2(6) . . . . ?
C32 Ru2 N2 C19 67.2(6) . . . . ?
C31 Ru2 N2 C19 154.1(6) . . . . ?
O2 Ru2 N2 C19 -31.6(5) . . . . ?
O1 Ru2 N2 C19 -108.2(5) . . . . ?
Ru3 Ru2 N2 C19 -19.9(14) . . . . ?
Ru1 Ru2 N2 C19 -67.6(5) . . . . ?
C32 Ru2 N2 C15 -102.5(6) . . . . ?
C31 Ru2 N2 C15 -15.7(6) . . . . ?
O2 Ru2 N2 C15 158.7(5) . . . . ?
O1 Ru2 N2 C15 82.0(5) . . . . ?
Ru3 Ru2 N2 C15 170.4(8) . . . . ?
Ru1 Ru2 N2 C15 122.7(5) . . . . ?
C29 Ru1 O1 C7 -93.0(5) . . . . ?
C30 Ru1 O1 C7 143.6(15) . . . . ?
O2 Ru1 O1 C7 95.3(4) . . . . ?
N1 Ru1 O1 C7 -1.5(4) . . . . ?
Ru3 Ru1 O1 C7 179.2(4) . . . . ?
Ru2 Ru1 O1 C7 131.9(5) . . . . ?
C29 Ru1 O1 Ru2 135.1(3) . . . . ?
C30 Ru1 O1 Ru2 11.7(16) . . . . ?
O2 Ru1 O1 Ru2 -36.56(15) . . . . ?
N1 Ru1 O1 Ru2 -133.3(2) . . . . ?
Ru3 Ru1 O1 Ru2 47.33(11) . . . . ?
C32 Ru2 O1 C7 -152.9(14) . . . . ?
C31 Ru2 O1 C7 99.0(5) . . . . ?
O2 Ru2 O1 C7 -88.2(5) . . . . ?
N2 Ru2 O1 C7 -0.3(5) . . . . ?
Ru3 Ru2 O1 C7 -172.3(5) . . . . ?
Ru1 Ru2 O1 C7 -125.1(5) . . . . ?
C32 Ru2 O1 Ru1 -27.8(15) . . . . ?
C31 Ru2 O1 Ru1 -135.9(3) . . . . ?
O2 Ru2 O1 Ru1 36.90(15) . . . . ?
N2 Ru2 O1 Ru1 124.78(19) . . . . ?
Ru3 Ru2 O1 Ru1 -47.23(12) . . . . ?
C32 Ru2 O2 C21 -92.2(5) . . . . ?
C31 Ru2 O2 C21 145.2(15) . . . . ?
O1 Ru2 O2 C21 97.0(4) . . . . ?
N2 Ru2 O2 C21 0.9(4) . . . . ?
Ru3 Ru2 O2 C21 -177.5(4) . . . . ?
Ru1 Ru2 O2 C21 133.5(5) . . . . ?
C32 Ru2 O2 Ru1 134.3(3) . . . . ?
C31 Ru2 O2 Ru1 11.7(16) . . . . ?
O1 Ru2 O2 Ru1 -36.55(15) . . . . ?
N2 Ru2 O2 Ru1 -132.62(18) . . . . ?
Ru3 Ru2 O2 Ru1 49.00(10) . . . . ?
C29 Ru1 O2 C21 -148.2(14) . . . . ?
C30 Ru1 O2 C21 95.4(5) . . . . ?
O1 Ru1 O2 C21 -91.5(5) . . . . ?
N1 Ru1 O2 C21 -3.2(5) . . . . ?
Ru3 Ru1 O2 C21 -177.7(5) . . . . ?
Ru2 Ru1 O2 C21 -128.5(5) . . . . ?
C29 Ru1 O2 Ru2 -19.7(15) . . . . ?
C30 Ru1 O2 Ru2 -136.1(3) . . . . ?
O1 Ru1 O2 Ru2 36.99(15) . . . . ?
N1 Ru1 O2 Ru2 125.26(18) . . . . ?
Ru3 Ru1 O2 Ru2 -49.18(11) . . . . ?
C5 N1 C1 C2 -2.7(12) . . . . ?
Ru1 N1 C1 C2 164.6(7) . . . . ?
N1 C1 C2 C3 2.8(15) . . . . ?
C1 C2 C3 C4 -2.0(16) . . . . ?
C2 C3 C4 C5 1.3(16) . . . . ?
C1 N1 C5 C4 1.9(12) . . . . ?
Ru1 N1 C5 C4 -165.2(7) . . . . ?
C1 N1 C5 C6 -178.7(7) . . . . ?
Ru1 N1 C5 C6 14.3(9) . . . . ?
C3 C4 C5 N1 -1.3(14) . . . . ?
C3 C4 C5 C6 179.3(9) . . . . ?
N1 C5 C6 C7 46.1(10) . . . . ?
C4 C5 C6 C7 -134.4(8) . . . . ?
Ru1 O1 C7 C6 50.1(6) . . . . ?
Ru2 O1 C7 C6 163.0(4) . . . . ?
Ru1 O1 C7 C8 172.9(4) . . . . ?
Ru2 O1 C7 C8 -74.3(6) . . . . ?
C5 C6 C7 O1 -85.1(7) . . . . ?
C5 C6 C7 C8 152.7(6) . . . . ?
O1 C7 C8 C13 -31.5(9) . . . . ?
C6 C7 C8 C13 90.6(8) . . . . ?
O1 C7 C8 C9 148.8(7) . . . . ?
C6 C7 C8 C9 -89.1(9) . . . . ?
C13 C8 C9 C10 3.7(12) . . . . ?
C7 C8 C9 C10 -176.6(7) . . . . ?
C13 C8 C9 C14 -178.0(8) . . . . ?
C7 C8 C9 C14 1.6(12) . . . . ?
C8 C9 C10 C11 -3.6(13) . . . . ?
C14 C9 C10 C11 178.1(9) . . . . ?
C9 C10 C11 C12 1.2(15) . . . . ?
C10 C11 C12 C13 1.0(14) . . . . ?
C9 C8 C13 C12 -1.6(12) . . . . ?
C7 C8 C13 C12 178.7(7) . . . . ?
C11 C12 C13 C8 -0.7(13) . . . . ?
C10 C9 C14 F1 117.2(9) . . . . ?
C8 C9 C14 F1 -61.0(12) . . . . ?
C10 C9 C14 F2 -123.7(9) . . . . ?
C8 C9 C14 F2 58.1(11) . . . . ?
C10 C9 C14 F3 -4.0(13) . . . . ?
C8 C9 C14 F3 177.7(8) . . . . ?
C19 N2 C15 C16 1.7(11) . . . . ?
Ru2 N2 C15 C16 171.6(6) . . . . ?
N2 C15 C16 C17 -1.5(13) . . . . ?
C15 C16 C17 C18 1.5(14) . . . . ?
C16 C17 C18 C19 -1.7(13) . . . . ?
C15 N2 C19 C18 -1.8(10) . . . . ?
Ru2 N2 C19 C18 -171.8(6) . . . . ?
C15 N2 C19 C20 180.0(7) . . . . ?
Ru2 N2 C19 C20 10.0(9) . . . . ?
C17 C18 C19 N2 1.9(12) . . . . ?
C17 C18 C19 C20 -179.9(8) . . . . ?
N2 C19 C20 C21 50.3(9) . . . . ?
C18 C19 C20 C21 -127.9(7) . . . . ?
Ru2 O2 C21 C22 170.1(4) . . . . ?
Ru1 O2 C21 C22 -74.2(6) . . . . ?
Ru2 O2 C21 C20 46.6(6) . . . . ?
Ru1 O2 C21 C20 162.3(4) . . . . ?
C19 C20 C21 O2 -83.7(7) . . . . ?
C19 C20 C21 C22 153.0(6) . . . . ?
O2 C21 C22 C27 -29.9(9) . . . . ?
C20 C21 C22 C27 92.4(8) . . . . ?
O2 C21 C22 C23 152.1(7) . . . . ?
C20 C21 C22 C23 -85.6(8) . . . . ?
C27 C22 C23 C24 0.4(11) . . . . ?
C21 C22 C23 C24 178.4(7) . . . . ?
C27 C22 C23 C28 -179.3(8) . . . . ?
C21 C22 C23 C28 -1.3(12) . . . . ?
C22 C23 C24 C25 0.7(13) . . . . ?
C28 C23 C24 C25 -179.6(9) . . . . ?
C23 C24 C25 C26 -1.6(14) . . . . ?
C24 C25 C26 C27 1.5(14) . . . . ?
C25 C26 C27 C22 -0.4(13) . . . . ?
C23 C22 C27 C26 -0.6(11) . . . . ?
C21 C22 C27 C26 -178.7(7) . . . . ?
C24 C23 C28 F6 -0.2(13) . . . . ?
C22 C23 C28 F6 179.5(8) . . . . ?
C24 C23 C28 F5 -122.0(9) . . . . ?
C22 C23 C28 F5 57.7(11) . . . . ?
C24 C23 C28 F4 121.1(9) . . . . ?
C22 C23 C28 F4 -59.2(11) . . . . ?
C30 Ru1 C29 O3 130(100) . . . . ?
O1 Ru1 C29 O3 -42(100) . . . . ?
O2 Ru1 C29 O3 13(100) . . . . ?
N1 Ru1 C29 O3 -132(100) . . . . ?
Ru3 Ru1 C29 O3 42(100) . . . . ?
Ru2 Ru1 C29 O3 -4(100) . . . . ?
C29 Ru1 C30 O4 54(100) . . . . ?
O1 Ru1 C30 O4 178(100) . . . . ?
O2 Ru1 C30 O4 -135(100) . . . . ?
N1 Ru1 C30 O4 -37(100) . . . . ?
Ru3 Ru1 C30 O4 143(100) . . . . ?
Ru2 Ru1 C30 O4 -172(100) . . . . ?
C32 Ru2 C31 O5 -46(29) . . . . ?
O2 Ru2 C31 O5 77(29) . . . . ?
O1 Ru2 C31 O5 125(29) . . . . ?
N2 Ru2 C31 O5 -139(29) . . . . ?
Ru3 Ru2 C31 O5 41(29) . . . . ?
Ru1 Ru2 C31 O5 88(29) . . . . ?
C31 Ru2 C32 O6 35(38) . . . . ?
O2 Ru2 C32 O6 -137(38) . . . . ?
O1 Ru2 C32 O6 -74(39) . . . . ?
N2 Ru2 C32 O6 133(38) . . . . ?
Ru3 Ru2 C32 O6 -55(38) . . . . ?
Ru1 Ru2 C32 O6 -98(38) . . . . ?
C36 Ru3 C33 O7 81(24) . . . . ?
C35 Ru3 C33 O7 -18(24) . . . . ?
C34 Ru3 C33 O7 -148(24) . . . . ?
Ru1 Ru3 C33 O7 -114(24) . . . . ?
Ru2 Ru3 C33 O7 179(100) . . . . ?
C33 Ru3 C34 O8 29(73) . . . . ?
C36 Ru3 C34 O8 160(72) . . . . ?
C35 Ru3 C34 O8 -100(72) . . . . ?
Ru1 Ru3 C34 O8 -5(72) . . . . ?
Ru2 Ru3 C34 O8 62(72) . . . . ?
C33 Ru3 C35 O9 -26(8) . . . . ?
C36 Ru3 C35 O9 -120(8) . . . . ?
C34 Ru3 C35 O9 142(8) . . . . ?
Ru1 Ru3 C35 O9 59(8) . . . . ?
Ru2 Ru3 C35 O9 44(9) . . . . ?
C33 Ru3 C36 O10 -34(37) . . . . ?
C35 Ru3 C36 O10 59(37) . . . . ?
C34 Ru3 C36 O10 158(37) . . . . ?
Ru1 Ru3 C36 O10 -120(37) . . . . ?
Ru2 Ru3 C36 O10 -116(37) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.119
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160916c
_database_code_depnum_ccdc_archive 'CCDC 1505318'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H18 F6 N2 O10 Ru3'
_chemical_formula_weight         1055.73

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'
F F 0.0171 0.0103 '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                   9.1966(7)
_cell_length_b                   17.7452(13)
_cell_length_c                   23.7016(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.465(2)
_cell_angle_gamma                90.00
_cell_volume                     3803.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6576
_cell_measurement_theta_min      2.456
_cell_measurement_theta_max      27.668

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_T_max  0.6318
_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            18793
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6678
_reflns_number_gt                4733
_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)+(0.0139P)²+14.7347P] 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         6678
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.34652(5) 0.16345(3) 0.13720(2) 0.03770(13) Uani 1 1 d . . .
Ru2 Ru 0.68105(5) 0.15669(3) 0.17163(2) 0.03949(14) Uani 1 1 d . . .
Ru3 Ru 0.50898(6) 0.03400(3) 0.12377(2) 0.04738(15) Uani 1 1 d . . .
F1 F 0.823(2) 0.1074(10) 0.4982(7) 0.135(10) Uani 0.71(3) 1 d P A 1
F2 F 0.8265(15) 0.2215(7) 0.5171(3) 0.102(5) Uani 0.71(3) 1 d P A 1
F3 F 0.9847(16) 0.1754(12) 0.4734(6) 0.115(8) Uani 0.71(3) 1 d P A 1
F4 F 0.183(10) 0.3609(15) -0.1444(19) 0.121(17) Uani 0.57(13) 1 d P B 1
F5 F 0.317(3) 0.460(3) -0.131(2) 0.105(9) Uani 0.57(13) 1 d P B 1
F6 F 0.109(6) 0.453(5) -0.1007(12) 0.116(14) Uani 0.57(13) 1 d P B 1
F1' F 0.952(5) 0.216(2) 0.4884(15) 0.11(2) Uani 0.29(3) 1 d P A 2
F2' F 0.930(3) 0.099(2) 0.4735(9) 0.090(10) Uani 0.29(3) 1 d P A 2
F3' F 0.778(4) 0.144(2) 0.5132(13) 0.098(19) Uani 0.29(3) 1 d P A 2
F4' F 0.166(9) 0.485(3) -0.0998(16) 0.104(12) Uani 0.43(13) 1 d P B 2
F5' F 0.110(8) 0.371(3) -0.129(2) 0.107(16) Uani 0.43(13) 1 d P B 2
F6' F 0.298(6) 0.423(7) -0.146(2) 0.11(2) Uani 0.43(13) 1 d P B 2
N1 N 0.2447(5) 0.2707(3) 0.1526(2) 0.0438(12) Uani 1 1 d . . .
N2 N 0.7867(6) 0.2574(3) 0.2139(2) 0.0478(13) Uani 1 1 d . . .
O1 O 0.4966(4) 0.1734(2) 0.21573(16) 0.0408(10) Uani 1 1 d . . .
O2 O 0.5334(4) 0.2242(2) 0.11380(17) 0.0421(10) Uani 1 1 d . . .
O3 O 0.1711(6) 0.1363(3) 0.0196(2) 0.0755(16) Uani 1 1 d . . .
O4 O 0.1331(6) 0.0683(3) 0.1853(3) 0.0866(18) Uani 1 1 d . . .
O5 O 0.8911(6) 0.1362(4) 0.0907(2) 0.093(2) Uani 1 1 d . . .
O6 O 0.8607(5) 0.0434(3) 0.2467(2) 0.0713(15) Uani 1 1 d . . .
O7 O 0.2302(7) -0.0538(3) 0.0720(3) 0.100(2) Uani 1 1 d . . .
O8 O 0.7440(8) -0.0868(4) 0.1215(3) 0.112(2) Uani 1 1 d . . .
O9 O 0.4745(6) -0.0052(3) 0.2466(2) 0.0764(16) Uani 1 1 d . . .
O10 O 0.5505(7) 0.1063(3) 0.0104(2) 0.0804(17) Uani 1 1 d . . .
C1 C 0.1664(7) 0.3080(4) 0.1086(3) 0.060(2) Uani 1 1 d . . .
H1 H 0.1527 0.2858 0.0724 0.072 Uiso 1 1 calc R . .
C2 C 0.1056(8) 0.3770(4) 0.1139(3) 0.071(2) Uani 1 1 d . . .
H2 H 0.0526 0.4013 0.0819 0.085 Uiso 1 1 calc R . .
C3 C 0.1230(8) 0.4099(4) 0.1664(3) 0.066(2) Uani 1 1 d . . .
H3 H 0.0815 0.4567 0.1711 0.079 Uiso 1 1 calc R . .
C4 C 0.2023(8) 0.3728(4) 0.2119(3) 0.062(2) Uani 1 1 d . . .
H4 H 0.2167 0.3946 0.2482 0.074 Uiso 1 1 calc R . .
C5 C 0.2620(7) 0.3023(4) 0.2046(3) 0.0522(17) Uani 1 1 d . . .
C6 C 0.3448(9) 0.2610(5) 0.2542(3) 0.075(2) Uani 1 1 d . . .
H6 H 0.3021 0.2561 0.2867 0.090 Uiso 1 1 calc R . .
C7 C 0.4826(7) 0.2289(4) 0.2551(3) 0.0503(17) Uani 1 1 d . . .
C8 C 0.5745(7) 0.2134(4) 0.3132(3) 0.0468(16) Uani 1 1 d . . .
C9 C 0.6175(7) 0.1413(4) 0.3296(3) 0.0574(18) Uani 1 1 d . . .
H9 H 0.5872 0.1013 0.3049 0.069 Uiso 1 1 calc R . .
C10 C 0.7062(8) 0.1275(4) 0.3829(3) 0.067(2) Uani 1 1 d . . .
H10 H 0.7365 0.0786 0.3931 0.081 Uiso 1 1 calc R . .
C11 C 0.7486(8) 0.1851(5) 0.4200(3) 0.065(2) Uani 1 1 d . A .
C12 C 0.7058(8) 0.2574(5) 0.4047(3) 0.068(2) Uani 1 1 d . . .
H12 H 0.7357 0.2969 0.4299 0.082 Uiso 1 1 calc R . .
C13 C 0.6185(8) 0.2717(4) 0.3520(3) 0.067(2) Uani 1 1 d . . .
H13 H 0.5887 0.3208 0.3423 0.081 Uiso 1 1 calc R . .
C14 C 0.8463(12) 0.1718(7) 0.4768(4) 0.081(3) Uani 1 1 d . . .
C15 C 0.8796(8) 0.2504(4) 0.2649(3) 0.065(2) Uani 1 1 d . . .
H15 H 0.9050 0.2022 0.2786 0.078 Uiso 1 1 calc R . .
C16 C 0.9381(9) 0.3106(5) 0.2971(4) 0.077(2) Uani 1 1 d . . .
H16 H 1.0029 0.3031 0.3316 0.092 Uiso 1 1 calc R . .
C17 C 0.9002(9) 0.3819(4) 0.2782(4) 0.072(2) Uani 1 1 d . . .
H17 H 0.9345 0.4238 0.3001 0.087 Uiso 1 1 calc R . .
C18 C 0.8104(8) 0.3893(4) 0.2261(3) 0.0611(19) Uani 1 1 d . . .
H18 H 0.7860 0.4374 0.2118 0.073 Uiso 1 1 calc R . .
C19 C 0.7545(7) 0.3274(4) 0.1937(3) 0.0493(16) Uani 1 1 d . . .
C20 C 0.6603(8) 0.3390(4) 0.1377(3) 0.066(2) Uani 1 1 d . . .
H20 H 0.6817 0.3828 0.1193 0.080 Uiso 1 1 calc R . .
C21 C 0.5498(7) 0.2990(4) 0.1081(3) 0.0541(18) Uani 1 1 d . . .
C22 C 0.4641(7) 0.3303(4) 0.0530(3) 0.0519(17) Uani 1 1 d . . .
C23 C 0.4304(8) 0.2847(4) 0.0055(3) 0.0604(19) Uani 1 1 d . . .
H23 H 0.4606 0.2346 0.0082 0.072 Uiso 1 1 calc R . .
C24 C 0.3529(9) 0.3114(4) -0.0460(3) 0.070(2) Uani 1 1 d . . .
H24 H 0.3319 0.2796 -0.0776 0.084 Uiso 1 1 calc R . .
C25 C 0.3070(8) 0.3848(4) -0.0505(3) 0.064(2) Uani 1 1 d . B .
C26 C 0.3417(9) 0.4309(5) -0.0042(4) 0.077(2) Uani 1 1 d . . .
H26 H 0.3127 0.4812 -0.0075 0.093 Uiso 1 1 calc R . .
C27 C 0.4187(8) 0.4051(4) 0.0477(3) 0.071(2) Uani 1 1 d . . .
H27 H 0.4401 0.4376 0.0789 0.085 Uiso 1 1 calc R . .
C28 C 0.2214(13) 0.4138(6) -0.1062(5) 0.084(3) Uani 1 1 d . . .
C29 C 0.2378(7) 0.1473(4) 0.0645(3) 0.0510(17) Uani 1 1 d . . .
C30 C 0.2140(8) 0.1043(4) 0.1657(3) 0.0550(18) Uani 1 1 d . . .
C31 C 0.8110(8) 0.1434(4) 0.1223(3) 0.0559(18) Uani 1 1 d . . .
C32 C 0.7899(7) 0.0875(4) 0.2187(3) 0.0491(16) Uani 1 1 d . . .
C33 C 0.3340(9) -0.0226(4) 0.0907(3) 0.063(2) Uani 1 1 d . . .
C34 C 0.6597(9) -0.0409(4) 0.1222(3) 0.065(2) Uani 1 1 d . . .
C35 C 0.4896(7) 0.0122(4) 0.2015(3) 0.0535(18) Uani 1 1 d . . .
C36 C 0.5349(8) 0.0815(4) 0.0528(3) 0.0577(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C30 1.829(8) . ?
Ru1 C29 1.851(7) . ?
Ru1 O1 2.113(4) . ?
Ru1 N1 2.180(5) . ?
Ru1 O2 2.183(4) . ?
Ru1 Ru3 2.7899(7) . ?
Ru1 Ru2 3.0386(7) . ?
Ru2 C32 1.830(7) . ?
Ru2 C31 1.832(7) . ?
Ru2 O2 2.117(4) . ?
Ru2 O1 2.169(4) . ?
Ru2 N2 2.188(5) . ?
Ru2 Ru3 2.8069(8) . ?
Ru3 C35 1.921(8) . ?
Ru3 C34 1.926(7) . ?
Ru3 C36 1.934(8) . ?
Ru3 C33 1.937(8) . ?
F1 C14 1.283(16) . ?
F2 C14 1.336(15) . ?
F3 C14 1.291(19) . ?
F4 C28 1.31(3) . ?
F5 C28 1.40(3) . ?
F6 C28 1.27(3) . ?
F1' C14 1.24(4) . ?
F2' C14 1.51(3) . ?
F3' C14 1.26(4) . ?
F4' C28 1.38(4) . ?
F5' C28 1.31(4) . ?
F6' C28 1.29(4) . ?
N1 C1 1.331(7) . ?
N1 C5 1.338(7) . ?
N2 C19 1.344(8) . ?
N2 C15 1.352(8) . ?
O1 C7 1.379(7) . ?
O2 C21 1.346(7) . ?
O3 C29 1.146(7) . ?
O4 C30 1.141(8) . ?
O5 C31 1.150(8) . ?
O6 C32 1.148(7) . ?
O7 C33 1.123(8) . ?
O8 C34 1.127(8) . ?
O9 C35 1.145(8) . ?
O10 C36 1.130(8) . ?
C1 C2 1.362(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.475(9) . ?
C6 C7 1.386(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.504(9) . ?
C8 C9 1.374(9) . ?
C8 C13 1.395(9) . ?
C9 C10 1.396(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(10) . ?
C11 C14 1.497(10) . ?
C12 C13 1.380(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.366(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.462(9) . ?
C20 C21 1.330(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.504(8) . ?
C22 C23 1.375(9) . ?
C22 C27 1.391(9) . ?
C23 C24 1.382(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(10) . ?
C25 C28 1.500(11) . ?
C26 C27 1.380(10) . ?
C26 H26 0.9300 . ?
C27 H27 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
C30 Ru1 C29 88.4(3) . . ?
C30 Ru1 O1 95.4(2) . . ?
C29 Ru1 O1 171.4(2) . . ?
C30 Ru1 N1 96.0(3) . . ?
C29 Ru1 N1 96.6(2) . . ?
O1 Ru1 N1 90.66(16) . . ?
C30 Ru1 O2 170.2(2) . . ?
C29 Ru1 O2 99.0(2) . . ?
O1 Ru1 O2 76.38(14) . . ?
N1 Ru1 O2 89.65(17) . . ?
C30 Ru1 Ru3 88.6(2) . . ?
C29 Ru1 Ru3 88.6(2) . . ?
O1 Ru1 Ru3 83.78(10) . . ?
N1 Ru1 Ru3 173.12(13) . . ?
O2 Ru1 Ru3 85.11(10) . . ?
C30 Ru1 Ru2 126.0(2) . . ?
C29 Ru1 Ru2 126.4(2) . . ?
O1 Ru1 Ru2 45.54(10) . . ?
N1 Ru1 Ru2 115.75(13) . . ?
O2 Ru1 Ru2 44.15(10) . . ?
Ru3 Ru1 Ru2 57.387(17) . . ?
C32 Ru2 C31 87.4(3) . . ?
C32 Ru2 O2 171.9(2) . . ?
C31 Ru2 O2 94.4(2) . . ?
C32 Ru2 O1 100.8(2) . . ?
C31 Ru2 O1 169.4(2) . . ?
O2 Ru2 O1 76.63(14) . . ?
C32 Ru2 N2 96.9(2) . . ?
C31 Ru2 N2 96.4(3) . . ?
O2 Ru2 N2 90.80(17) . . ?
O1 Ru2 N2 89.35(17) . . ?
C32 Ru2 Ru3 86.1(2) . . ?
C31 Ru2 Ru3 91.6(2) . . ?
O2 Ru2 Ru3 85.91(11) . . ?
O1 Ru2 Ru3 82.40(11) . . ?
N2 Ru2 Ru3 171.63(14) . . ?
C32 Ru2 Ru1 127.2(2) . . ?
C31 Ru2 Ru1 125.4(2) . . ?
O2 Ru2 Ru1 45.94(10) . . ?
O1 Ru2 Ru1 44.07(10) . . ?
N2 Ru2 Ru1 115.75(14) . . ?
Ru3 Ru2 Ru1 56.849(17) . . ?
C35 Ru3 C34 94.2(3) . . ?
C35 Ru3 C36 165.6(3) . . ?
C34 Ru3 C36 94.6(3) . . ?
C35 Ru3 C33 93.9(3) . . ?
C34 Ru3 C33 100.5(3) . . ?
C36 Ru3 C33 95.7(3) . . ?
C35 Ru3 Ru1 84.93(19) . . ?
C34 Ru3 Ru1 166.6(2) . . ?
C36 Ru3 Ru1 83.87(19) . . ?
C33 Ru3 Ru1 92.9(2) . . ?
C35 Ru3 Ru2 85.0(2) . . ?
C34 Ru3 Ru2 100.9(2) . . ?
C36 Ru3 Ru2 82.2(2) . . ?
C33 Ru3 Ru2 158.6(2) . . ?
Ru1 Ru3 Ru2 65.765(19) . . ?
C1 N1 C5 118.1(5) . . ?
C1 N1 Ru1 119.4(4) . . ?
C5 N1 Ru1 122.5(4) . . ?
C19 N2 C15 117.7(6) . . ?
C19 N2 Ru2 122.7(4) . . ?
C15 N2 Ru2 119.3(4) . . ?
C7 O1 Ru1 122.0(3) . . ?
C7 O1 Ru2 126.9(4) . . ?
Ru1 O1 Ru2 90.40(14) . . ?
C21 O2 Ru2 123.5(4) . . ?
C21 O2 Ru1 128.3(4) . . ?
Ru2 O2 Ru1 89.91(14) . . ?
N1 C1 C2 123.1(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.6(6) . . ?
N1 C5 C6 118.9(6) . . ?
C4 C5 C6 120.5(6) . . ?
C7 C6 C5 123.7(7) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O1 C7 C6 118.7(6) . . ?
O1 C7 C8 112.5(5) . . ?
C6 C7 C8 116.7(6) . . ?
C9 C8 C13 118.1(6) . . ?
C9 C8 C7 120.9(6) . . ?
C13 C8 C7 121.0(6) . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.9(7) . . ?
C10 C11 C14 121.3(8) . . ?
C12 C11 C14 118.8(8) . . ?
C11 C12 C13 120.1(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.8(7) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
F1' C14 F3' 125(3) . . ?
F1' C14 F1 130.9(17) . . ?
F3' C14 F1 40.4(13) . . ?
F1' C14 F3 40.6(16) . . ?
F3' C14 F3 133.1(18) . . ?
F1 C14 F3 107.6(15) . . ?
F1' C14 F2 68(2) . . ?
F3' C14 F2 67.8(18) . . ?
F1 C14 F2 104.7(12) . . ?
F3 C14 F2 106.0(13) . . ?
F1' C14 C11 114.7(17) . . ?
F3' C14 C11 112.6(18) . . ?
F1 C14 C11 112.3(11) . . ?
F3 C14 C11 112.0(10) . . ?
F2 C14 C11 113.7(9) . . ?
F1' C14 F2' 99(2) . . ?
F3' C14 F2' 91.2(19) . . ?
F1 C14 F2' 51.9(13) . . ?
F3 C14 F2' 61.3(14) . . ?
F2 C14 F2' 137.5(10) . . ?
C11 C14 F2' 108.4(11) . . ?
N2 C15 C16 123.3(7) . . ?
N2 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 119.3(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 117.6(7) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C17 C18 C19 121.9(7) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
N2 C19 C18 120.1(6) . . ?
N2 C19 C20 120.6(6) . . ?
C18 C19 C20 119.3(6) . . ?
C21 C20 C19 132.3(7) . . ?
C21 C20 H20 113.8 . . ?
C19 C20 H20 113.8 . . ?
C20 C21 O2 124.2(6) . . ?
C20 C21 C22 119.4(6) . . ?
O2 C21 C22 113.6(6) . . ?
C23 C22 C27 117.9(6) . . ?
C23 C22 C21 119.9(6) . . ?
C27 C22 C21 122.2(7) . . ?
C22 C23 C24 121.7(7) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 119.8(8) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.2(7) . . ?
C26 C25 C28 120.8(8) . . ?
C24 C25 C28 120.0(9) . . ?
C25 C26 C27 121.8(7) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 119.6(8) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
F6 C28 F6' 124.1(18) . . ?
F6 C28 F4 110.2(17) . . ?
F6' C28 F4 73(2) . . ?
F6 C28 F5' 77.0(17) . . ?
F6' C28 F5' 106(2) . . ?
F4 C28 F5' 37.7(12) . . ?
F6 C28 F4' 33.0(14) . . ?
F6' C28 F4' 103(3) . . ?
F4 C28 F4' 132.3(17) . . ?
F5' C28 F4' 107.4(19) . . ?
F6 C28 F5 108(3) . . ?
F6' C28 F5 32(3) . . ?
F4 C28 F5 103.9(19) . . ?
F5' C28 F5 132.4(17) . . ?
F4' C28 F5 77.7(19) . . ?
F6 C28 C25 113.9(16) . . ?
F6' C28 C25 115.0(16) . . ?
F4 C28 C25 113.3(12) . . ?
F5' C28 C25 113.8(15) . . ?
F4' C28 C25 111(2) . . ?
F5 C28 C25 107.2(16) . . ?
O3 C29 Ru1 179.1(6) . . ?
O4 C30 Ru1 177.7(7) . . ?
O5 C31 Ru2 178.5(6) . . ?
O6 C32 Ru2 177.6(6) . . ?
O7 C33 Ru3 178.1(7) . . ?
O8 C34 Ru3 177.3(8) . . ?
O9 C35 Ru3 175.6(6) . . ?
O10 C36 Ru3 177.0(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
C30 Ru1 Ru2 C32 6.7(4) . . . . ?
C29 Ru1 Ru2 C32 -112.8(4) . . . . ?
O1 Ru1 Ru2 C32 63.4(3) . . . . ?
N1 Ru1 Ru2 C32 126.3(3) . . . . ?
O2 Ru1 Ru2 C32 -174.1(3) . . . . ?
Ru3 Ru1 Ru2 C32 -53.2(3) . . . . ?
C30 Ru1 Ru2 C31 124.8(4) . . . . ?
C29 Ru1 Ru2 C31 5.3(4) . . . . ?
O1 Ru1 Ru2 C31 -178.5(3) . . . . ?
N1 Ru1 Ru2 C31 -115.6(3) . . . . ?
O2 Ru1 Ru2 C31 -56.0(3) . . . . ?
Ru3 Ru1 Ru2 C31 64.9(3) . . . . ?
C30 Ru1 Ru2 O2 -179.1(3) . . . . ?
C29 Ru1 Ru2 O2 61.4(3) . . . . ?
O1 Ru1 Ru2 O2 -122.5(2) . . . . ?
N1 Ru1 Ru2 O2 -59.6(2) . . . . ?
Ru3 Ru1 Ru2 O2 120.91(15) . . . . ?
C30 Ru1 Ru2 O1 -56.7(3) . . . . ?
C29 Ru1 Ru2 O1 -176.2(3) . . . . ?
N1 Ru1 Ru2 O1 62.9(2) . . . . ?
O2 Ru1 Ru2 O1 122.5(2) . . . . ?
Ru3 Ru1 Ru2 O1 -116.60(15) . . . . ?
C30 Ru1 Ru2 N2 -115.6(3) . . . . ?
C29 Ru1 Ru2 N2 124.9(3) . . . . ?
O1 Ru1 Ru2 N2 -58.9(2) . . . . ?
N1 Ru1 Ru2 N2 4.0(2) . . . . ?
O2 Ru1 Ru2 N2 63.6(2) . . . . ?
Ru3 Ru1 Ru2 N2 -175.52(15) . . . . ?
C30 Ru1 Ru2 Ru3 59.9(3) . . . . ?
C29 Ru1 Ru2 Ru3 -59.6(2) . . . . ?
O1 Ru1 Ru2 Ru3 116.60(15) . . . . ?
N1 Ru1 Ru2 Ru3 179.51(15) . . . . ?
O2 Ru1 Ru2 Ru3 -120.91(15) . . . . ?
C30 Ru1 Ru3 C35 -48.8(3) . . . . ?
C29 Ru1 Ru3 C35 -137.2(3) . . . . ?
O1 Ru1 Ru3 C35 46.8(2) . . . . ?
N1 Ru1 Ru3 C35 83.1(12) . . . . ?
O2 Ru1 Ru3 C35 123.6(2) . . . . ?
Ru2 Ru1 Ru3 C35 86.8(2) . . . . ?
C30 Ru1 Ru3 C34 -135.4(10) . . . . ?
C29 Ru1 Ru3 C34 136.2(10) . . . . ?
O1 Ru1 Ru3 C34 -39.8(10) . . . . ?
N1 Ru1 Ru3 C34 -3.5(15) . . . . ?
O2 Ru1 Ru3 C34 37.0(10) . . . . ?
Ru2 Ru1 Ru3 C34 0.1(10) . . . . ?
C30 Ru1 Ru3 C36 140.3(3) . . . . ?
C29 Ru1 Ru3 C36 51.9(3) . . . . ?
O1 Ru1 Ru3 C36 -124.1(2) . . . . ?
N1 Ru1 Ru3 C36 -87.8(12) . . . . ?
O2 Ru1 Ru3 C36 -47.3(2) . . . . ?
Ru2 Ru1 Ru3 C36 -84.1(2) . . . . ?
C30 Ru1 Ru3 C33 44.9(3) . . . . ?
C29 Ru1 Ru3 C33 -43.5(3) . . . . ?
O1 Ru1 Ru3 C33 140.5(3) . . . . ?
N1 Ru1 Ru3 C33 176.8(12) . . . . ?
O2 Ru1 Ru3 C33 -142.7(3) . . . . ?
Ru2 Ru1 Ru3 C33 -179.6(2) . . . . ?
C30 Ru1 Ru3 Ru2 -135.6(2) . . . . ?
C29 Ru1 Ru3 Ru2 136.0(2) . . . . ?
O1 Ru1 Ru3 Ru2 -39.94(10) . . . . ?
N1 Ru1 Ru3 Ru2 -3.7(11) . . . . ?
O2 Ru1 Ru3 Ru2 36.86(10) . . . . ?
C32 Ru2 Ru3 C35 53.6(3) . . . . ?
C31 Ru2 Ru3 C35 140.9(3) . . . . ?
O2 Ru2 Ru3 C35 -124.9(2) . . . . ?
O1 Ru2 Ru3 C35 -47.8(2) . . . . ?
N2 Ru2 Ru3 C35 -57.8(10) . . . . ?
Ru1 Ru2 Ru3 C35 -86.69(19) . . . . ?
C32 Ru2 Ru3 C34 -39.7(3) . . . . ?
C31 Ru2 Ru3 C34 47.6(3) . . . . ?
O2 Ru2 Ru3 C34 141.9(2) . . . . ?
O1 Ru2 Ru3 C34 -141.1(2) . . . . ?
N2 Ru2 Ru3 C34 -151.0(10) . . . . ?
Ru1 Ru2 Ru3 C34 -180.0(2) . . . . ?
C32 Ru2 Ru3 C36 -132.9(3) . . . . ?
C31 Ru2 Ru3 C36 -45.7(3) . . . . ?
O2 Ru2 Ru3 C36 48.6(2) . . . . ?
O1 Ru2 Ru3 C36 125.6(2) . . . . ?
N2 Ru2 Ru3 C36 115.7(10) . . . . ?
Ru1 Ru2 Ru3 C36 86.8(2) . . . . ?
C32 Ru2 Ru3 C33 141.5(7) . . . . ?
C31 Ru2 Ru3 C33 -131.3(7) . . . . ?
O2 Ru2 Ru3 C33 -37.0(6) . . . . ?
O1 Ru2 Ru3 C33 40.0(6) . . . . ?
N2 Ru2 Ru3 C33 30.1(11) . . . . ?
Ru1 Ru2 Ru3 C33 1.2(6) . . . . ?
C32 Ru2 Ru3 Ru1 140.3(2) . . . . ?
C31 Ru2 Ru3 Ru1 -132.4(2) . . . . ?
O2 Ru2 Ru3 Ru1 -38.18(11) . . . . ?
O1 Ru2 Ru3 Ru1 38.86(10) . . . . ?
N2 Ru2 Ru3 Ru1 28.9(9) . . . . ?
C30 Ru1 N1 C1 -104.9(5) . . . . ?
C29 Ru1 N1 C1 -15.9(5) . . . . ?
O1 Ru1 N1 C1 159.6(5) . . . . ?
O2 Ru1 N1 C1 83.2(5) . . . . ?
Ru3 Ru1 N1 C1 123.6(10) . . . . ?
Ru2 Ru1 N1 C1 120.1(5) . . . . ?
C30 Ru1 N1 C5 77.6(5) . . . . ?
C29 Ru1 N1 C5 166.7(5) . . . . ?
O1 Ru1 N1 C5 -17.9(5) . . . . ?
O2 Ru1 N1 C5 -94.3(5) . . . . ?
Ru3 Ru1 N1 C5 -53.9(14) . . . . ?
Ru2 Ru1 N1 C5 -57.3(5) . . . . ?
C32 Ru2 N2 C19 175.3(5) . . . . ?
C31 Ru2 N2 C19 87.2(5) . . . . ?
O2 Ru2 N2 C19 -7.3(5) . . . . ?
O1 Ru2 N2 C19 -83.9(5) . . . . ?
Ru3 Ru2 N2 C19 -74.1(11) . . . . ?
Ru1 Ru2 N2 C19 -47.3(5) . . . . ?
C32 Ru2 N2 C15 -10.1(6) . . . . ?
C31 Ru2 N2 C15 -98.2(5) . . . . ?
O2 Ru2 N2 C15 167.3(5) . . . . ?
O1 Ru2 N2 C15 90.7(5) . . . . ?
Ru3 Ru2 N2 C15 100.5(10) . . . . ?
Ru1 Ru2 N2 C15 127.3(5) . . . . ?
C30 Ru1 O1 C7 -87.3(5) . . . . ?
C29 Ru1 O1 C7 156.7(15) . . . . ?
N1 Ru1 O1 C7 8.8(4) . . . . ?
O2 Ru1 O1 C7 98.3(4) . . . . ?
Ru3 Ru1 O1 C7 -175.3(4) . . . . ?
Ru2 Ru1 O1 C7 135.5(5) . . . . ?
C30 Ru1 O1 Ru2 137.3(2) . . . . ?
C29 Ru1 O1 Ru2 21.2(16) . . . . ?
N1 Ru1 O1 Ru2 -126.68(17) . . . . ?
O2 Ru1 O1 Ru2 -37.20(13) . . . . ?
Ru3 Ru1 O1 Ru2 49.25(10) . . . . ?
C32 Ru2 O1 C7 94.5(5) . . . . ?
C31 Ru2 O1 C7 -125.3(13) . . . . ?
O2 Ru2 O1 C7 -93.4(5) . . . . ?
N2 Ru2 O1 C7 -2.4(5) . . . . ?
Ru3 Ru2 O1 C7 179.0(4) . . . . ?
Ru1 Ru2 O1 C7 -131.9(5) . . . . ?
C32 Ru2 O1 Ru1 -133.6(2) . . . . ?
C31 Ru2 O1 Ru1 6.6(14) . . . . ?
O2 Ru2 O1 Ru1 38.54(14) . . . . ?
N2 Ru2 O1 Ru1 129.52(17) . . . . ?
Ru3 Ru2 O1 Ru1 -49.05(10) . . . . ?
C32 Ru2 O2 C21 173.1(15) . . . . ?
C31 Ru2 O2 C21 -84.7(5) . . . . ?
O1 Ru2 O2 C21 100.9(5) . . . . ?
N2 Ru2 O2 C21 11.7(5) . . . . ?
Ru3 Ru2 O2 C21 -176.0(5) . . . . ?
Ru1 Ru2 O2 C21 137.9(5) . . . . ?
C32 Ru2 O2 Ru1 35.2(16) . . . . ?
C31 Ru2 O2 Ru1 137.3(3) . . . . ?
O1 Ru2 O2 Ru1 -37.08(14) . . . . ?
N2 Ru2 O2 Ru1 -126.23(17) . . . . ?
Ru3 Ru2 O2 Ru1 46.07(10) . . . . ?
C30 Ru1 O2 C21 -130.6(14) . . . . ?
C29 Ru1 O2 C21 91.0(5) . . . . ?
O1 Ru1 O2 C21 -96.4(5) . . . . ?
N1 Ru1 O2 C21 -5.6(5) . . . . ?
Ru3 Ru1 O2 C21 178.9(5) . . . . ?
Ru2 Ru1 O2 C21 -134.6(5) . . . . ?
C30 Ru1 O2 Ru2 4.1(15) . . . . ?
C29 Ru1 O2 Ru2 -134.3(2) . . . . ?
O1 Ru1 O2 Ru2 38.28(14) . . . . ?
N1 Ru1 O2 Ru2 129.04(17) . . . . ?
Ru3 Ru1 O2 Ru2 -46.50(10) . . . . ?
C5 N1 C1 C2 1.0(11) . . . . ?
Ru1 N1 C1 C2 -176.5(6) . . . . ?
N1 C1 C2 C3 -0.7(13) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C2 C3 C4 C5 -0.9(12) . . . . ?
C1 N1 C5 C4 -1.3(10) . . . . ?
Ru1 N1 C5 C4 176.2(5) . . . . ?
C1 N1 C5 C6 178.3(7) . . . . ?
Ru1 N1 C5 C6 -4.2(9) . . . . ?
C3 C4 C5 N1 1.3(11) . . . . ?
C3 C4 C5 C6 -178.3(7) . . . . ?
N1 C5 C6 C7 49.7(11) . . . . ?
C4 C5 C6 C7 -130.7(8) . . . . ?
Ru1 O1 C7 C6 23.4(8) . . . . ?
Ru2 O1 C7 C6 142.1(6) . . . . ?
Ru1 O1 C7 C8 164.9(4) . . . . ?
Ru2 O1 C7 C8 -76.5(6) . . . . ?
C5 C6 C7 O1 -61.1(11) . . . . ?
C5 C6 C7 C8 159.0(7) . . . . ?
O1 C7 C8 C9 -23.3(9) . . . . ?
C6 C7 C8 C9 118.9(8) . . . . ?
O1 C7 C8 C13 156.8(6) . . . . ?
C6 C7 C8 C13 -61.0(9) . . . . ?
C13 C8 C9 C10 -1.8(10) . . . . ?
C7 C8 C9 C10 178.2(6) . . . . ?
C8 C9 C10 C11 1.5(11) . . . . ?
C9 C10 C11 C12 -0.9(12) . . . . ?
C9 C10 C11 C14 -178.7(8) . . . . ?
C10 C11 C12 C13 0.7(12) . . . . ?
C14 C11 C12 C13 178.5(8) . . . . ?
C11 C12 C13 C8 -1.0(12) . . . . ?
C9 C8 C13 C12 1.6(11) . . . . ?
C7 C8 C13 C12 -178.4(7) . . . . ?
C10 C11 C14 F1' 132(3) . . . . ?
C12 C11 C14 F1' -45(3) . . . . ?
C10 C11 C14 F3' -77(2) . . . . ?
C12 C11 C14 F3' 105(2) . . . . ?
C10 C11 C14 F1 -33.2(19) . . . . ?
C12 C11 C14 F1 149.0(16) . . . . ?
C10 C11 C14 F3 88.0(17) . . . . ?
C12 C11 C14 F3 -89.8(17) . . . . ?
C10 C11 C14 F2 -151.8(11) . . . . ?
C12 C11 C14 F2 30.4(15) . . . . ?
C10 C11 C14 F2' 22(2) . . . . ?
C12 C11 C14 F2' -155.4(19) . . . . ?
C19 N2 C15 C16 2.0(11) . . . . ?
Ru2 N2 C15 C16 -172.9(6) . . . . ?
N2 C15 C16 C17 1.1(13) . . . . ?
C15 C16 C17 C18 -3.1(13) . . . . ?
C16 C17 C18 C19 2.2(12) . . . . ?
C15 N2 C19 C18 -3.0(10) . . . . ?
Ru2 N2 C19 C18 171.7(5) . . . . ?
C15 N2 C19 C20 177.2(7) . . . . ?
Ru2 N2 C19 C20 -8.1(9) . . . . ?
C17 C18 C19 N2 0.9(11) . . . . ?
C17 C18 C19 C20 -179.2(7) . . . . ?
N2 C19 C20 C21 30.1(13) . . . . ?
C18 C19 C20 C21 -149.8(8) . . . . ?
C19 C20 C21 O2 -25.8(14) . . . . ?
C19 C20 C21 C22 174.3(7) . . . . ?
Ru2 O2 C21 C20 0.4(10) . . . . ?
Ru1 O2 C21 C20 121.8(7) . . . . ?
Ru2 O2 C21 C22 161.3(4) . . . . ?
Ru1 O2 C21 C22 -77.3(7) . . . . ?
C20 C21 C22 C23 135.4(8) . . . . ?
O2 C21 C22 C23 -26.5(9) . . . . ?
C20 C21 C22 C27 -43.5(10) . . . . ?
O2 C21 C22 C27 154.6(6) . . . . ?
C27 C22 C23 C24 -0.5(11) . . . . ?
C21 C22 C23 C24 -179.5(7) . . . . ?
C22 C23 C24 C25 -0.4(12) . . . . ?
C23 C24 C25 C26 1.5(12) . . . . ?
C23 C24 C25 C28 -179.3(8) . . . . ?
C24 C25 C26 C27 -1.7(13) . . . . ?
C28 C25 C26 C27 179.1(9) . . . . ?
C25 C26 C27 C22 0.7(13) . . . . ?
C23 C22 C27 C26 0.4(11) . . . . ?
C21 C22 C27 C26 179.3(7) . . . . ?
C26 C25 C28 F6 -46(5) . . . . ?
C24 C25 C28 F6 135(5) . . . . ?
C26 C25 C28 F6' 106(6) . . . . ?
C24 C25 C28 F6' -73(6) . . . . ?
C26 C25 C28 F4 -173(5) . . . . ?
C24 C25 C28 F4 8(5) . . . . ?
C26 C25 C28 F5' -132(5) . . . . ?
C24 C25 C28 F5' 49(5) . . . . ?
C26 C25 C28 F4' -10(4) . . . . ?
C24 C25 C28 F4' 171(4) . . . . ?
C26 C25 C28 F5 73(3) . . . . ?
C24 C25 C28 F5 -106(3) . . . . ?
C30 Ru1 C29 O3 -70(41) . . . . ?
O1 Ru1 C29 O3 47(42) . . . . ?
N1 Ru1 C29 O3 -165(100) . . . . ?
O2 Ru1 C29 O3 104(41) . . . . ?
Ru3 Ru1 C29 O3 19(41) . . . . ?
Ru2 Ru1 C29 O3 66(41) . . . . ?
C29 Ru1 C30 O4 -164(16) . . . . ?
O1 Ru1 C30 O4 24(16) . . . . ?
N1 Ru1 C30 O4 -68(16) . . . . ?
O2 Ru1 C30 O4 57(17) . . . . ?
Ru3 Ru1 C30 O4 107(16) . . . . ?
Ru2 Ru1 C30 O4 60(16) . . . . ?
C32 Ru2 C31 O5 -173(100) . . . . ?
O2 Ru2 C31 O5 15(31) . . . . ?
O1 Ru2 C31 O5 46(32) . . . . ?
N2 Ru2 C31 O5 -77(31) . . . . ?
Ru3 Ru2 C31 O5 101(31) . . . . ?
Ru1 Ru2 C31 O5 51(31) . . . . ?
C31 Ru2 C32 O6 -12(15) . . . . ?
O2 Ru2 C32 O6 91(15) . . . . ?
O1 Ru2 C32 O6 161(15) . . . . ?
N2 Ru2 C32 O6 -108(15) . . . . ?
Ru3 Ru2 C32 O6 80(15) . . . . ?
Ru1 Ru2 C32 O6 122(15) . . . . ?
C35 Ru3 C33 O7 77(24) . . . . ?
C34 Ru3 C33 O7 172(100) . . . . ?
C36 Ru3 C33 O7 -92(24) . . . . ?
Ru1 Ru3 C33 O7 -8(24) . . . . ?
Ru2 Ru3 C33 O7 -9(24) . . . . ?
C35 Ru3 C34 O8 63(15) . . . . ?
C36 Ru3 C34 O8 -129(15) . . . . ?
C33 Ru3 C34 O8 -32(15) . . . . ?
Ru1 Ru3 C34 O8 148(14) . . . . ?
Ru2 Ru3 C34 O8 148(15) . . . . ?
C34 Ru3 C35 O9 -66(8) . . . . ?
C36 Ru3 C35 O9 166(8) . . . . ?
C33 Ru3 C35 O9 35(8) . . . . ?
Ru1 Ru3 C35 O9 127(8) . . . . ?
Ru2 Ru3 C35 O9 -167(8) . . . . ?
C35 Ru3 C36 O10 170(13) . . . . ?
C34 Ru3 C36 O10 42(13) . . . . ?
C33 Ru3 C36 O10 -59(13) . . . . ?
Ru1 Ru3 C36 O10 -151(13) . . . . ?
Ru2 Ru3 C36 O10 143(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.104
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170408c
_database_code_depnum_ccdc_archive 'CCDC 1543437'
_audit_update_record             
;
2017-04-11 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H24 Br2 Cl2 N2 O10 Ru3'
_chemical_formula_weight         1166.49

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.0954(9)
_cell_length_b                   32.782(3)
_cell_length_c                   13.3879(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7520(10)
_cell_angle_gamma                90.00
_cell_volume                     3989.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3391
_cell_measurement_theta_min      2.407
_cell_measurement_theta_max      22.727

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    3.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3366
_exptl_absorpt_correction_T_max  0.6540
_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            19975
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7003
_reflns_number_gt                4021
_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)+(0.0310P)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         7003
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.52303(7) 0.079733(16) 0.14341(4) 0.03407(18) Uani 1 1 d . . .
Ru2 Ru 0.61480(7) 0.152329(16) 0.27259(4) 0.03155(17) Uani 1 1 d . . .
Ru3 Ru 0.57182(8) 0.074600(18) 0.34933(4) 0.0444(2) Uani 1 1 d . . .
Br1 Br 0.79353(11) 0.17120(3) -0.15517(7) 0.0678(3) Uani 1 1 d . . .
Br2 Br 0.30280(13) 0.23995(3) -0.03452(8) 0.0861(4) Uani 1 1 d . . .
Cl1 Cl 0.136(2) 0.1017(7) 0.5926(9) 0.165(7) Uani 0.59(3) 1 d P A 1
Cl2 Cl -0.036(4) 0.0300(5) 0.6211(18) 0.192(9) Uani 0.59(3) 1 d P A 1
Cl1' Cl -0.099(3) 0.0311(11) 0.598(3) 0.166(9) Uani 0.41(3) 1 d P A 2
Cl2' Cl 0.1698(18) 0.0663(16) 0.6088(12) 0.188(14) Uani 0.41(3) 1 d P A 2
N1 N 0.6475(6) 0.21104(16) 0.1959(4) 0.0332(15) Uani 1 1 d . . .
N2 N 0.4828(7) 0.09228(17) -0.0170(4) 0.0373(16) Uani 1 1 d . . .
O1 O 0.7089(5) 0.12028(12) 0.1516(3) 0.0316(12) Uani 1 1 d . . .
O2 O 0.4275(5) 0.13710(12) 0.1796(3) 0.0311(12) Uani 1 1 d . . .
O3 O 0.6895(7) 0.00221(16) 0.1187(5) 0.077(2) Uani 1 1 d . . .
O4 O 0.2640(7) 0.02488(18) 0.1655(5) 0.077(2) Uani 1 1 d . . .
O5 O 0.8875(7) 0.15609(17) 0.4015(5) 0.0732(19) Uani 1 1 d . . .
O6 O 0.4550(7) 0.18355(16) 0.4474(4) 0.0655(18) Uani 1 1 d . . .
O7 O 0.2440(8) 0.0963(2) 0.3525(6) 0.091(2) Uani 1 1 d . . .
O8 O 0.8935(8) 0.0611(2) 0.2963(5) 0.078(2) Uani 1 1 d . . .
O9 O 0.6337(8) 0.10117(19) 0.5649(4) 0.095(2) Uani 1 1 d . . .
O10 O 0.5135(10) -0.01626(17) 0.3800(5) 0.113(3) Uani 1 1 d . . .
C1 C 0.5665(9) 0.2438(2) 0.2156(6) 0.046(2) Uani 1 1 d . . .
H1 H 0.4956 0.2411 0.2638 0.055 Uiso 1 1 calc R . .
C2 C 0.5794(10) 0.2809(2) 0.1706(6) 0.055(2) Uani 1 1 d . . .
H2 H 0.5210 0.3028 0.1886 0.066 Uiso 1 1 calc R . .
C3 C 0.6816(10) 0.2849(2) 0.0977(7) 0.064(3) Uani 1 1 d . . .
H3 H 0.6924 0.3093 0.0634 0.077 Uiso 1 1 calc R . .
C4 C 0.7670(9) 0.2517(2) 0.0773(6) 0.049(2) Uani 1 1 d . . .
H4 H 0.8378 0.2537 0.0288 0.059 Uiso 1 1 calc R . .
C5 C 0.7500(8) 0.2159(2) 0.1267(5) 0.0324(18) Uani 1 1 d . . .
C6 C 0.8451(8) 0.17963(19) 0.1030(5) 0.0397(19) Uani 1 1 d . . .
H6A H 0.9110 0.1873 0.0506 0.048 Uiso 1 1 calc R . .
H6B H 0.9051 0.1729 0.1618 0.048 Uiso 1 1 calc R . .
C7 C 0.7615(8) 0.14195(18) 0.0700(5) 0.0298(17) Uani 1 1 d . . .
H7 H 0.6763 0.1508 0.0291 0.036 Uiso 1 1 calc R . .
C8 C 0.8563(7) 0.1154(2) 0.0050(5) 0.0312(18) Uani 1 1 d . . .
C9 C 0.8795(9) 0.1240(2) -0.0945(6) 0.047(2) Uani 1 1 d . . .
C10 C 0.9616(10) 0.0996(3) -0.1536(7) 0.063(3) Uani 1 1 d . . .
H10 H 0.9733 0.1062 -0.2204 0.075 Uiso 1 1 calc R . .
C11 C 1.0266(10) 0.0653(3) -0.1140(8) 0.074(3) Uani 1 1 d . . .
H11 H 1.0807 0.0482 -0.1543 0.088 Uiso 1 1 calc R . .
C12 C 1.0116(8) 0.0563(2) -0.0142(7) 0.052(2) Uani 1 1 d . . .
H12 H 1.0592 0.0337 0.0136 0.062 Uiso 1 1 calc R . .
C13 C 0.9260(8) 0.0808(2) 0.0440(6) 0.0398(19) Uani 1 1 d . . .
H13 H 0.9145 0.0741 0.1108 0.048 Uiso 1 1 calc R . .
C14 C 0.5661(9) 0.0740(2) -0.0855(6) 0.046(2) Uani 1 1 d . . .
H14 H 0.6403 0.0564 -0.0632 0.055 Uiso 1 1 calc R . .
C15 C 0.5467(10) 0.0800(3) -0.1865(6) 0.062(3) Uani 1 1 d . . .
H15 H 0.6032 0.0659 -0.2318 0.075 Uiso 1 1 calc R . .
C16 C 0.4421(11) 0.1072(3) -0.2185(6) 0.077(3) Uani 1 1 d . . .
H16 H 0.4318 0.1137 -0.2859 0.093 Uiso 1 1 calc R . .
C17 C 0.3523(10) 0.1250(3) -0.1505(6) 0.061(2) Uani 1 1 d . . .
H17 H 0.2762 0.1421 -0.1722 0.073 Uiso 1 1 calc R . .
C18 C 0.3753(9) 0.1174(2) -0.0490(6) 0.040(2) Uani 1 1 d . . .
C19 C 0.2823(8) 0.1363(2) 0.0260(5) 0.045(2) Uani 1 1 d . . .
H19A H 0.2313 0.1148 0.0609 0.054 Uiso 1 1 calc R . .
H19B H 0.2084 0.1529 -0.0083 0.054 Uiso 1 1 calc R . .
C20 C 0.3655(8) 0.1631(2) 0.1039(5) 0.0351(18) Uani 1 1 d . . .
H20 H 0.4463 0.1767 0.0705 0.042 Uiso 1 1 calc R . .
C21 C 0.2703(8) 0.1951(2) 0.1477(6) 0.0385(19) Uani 1 1 d . . .
C22 C 0.2335(9) 0.2316(2) 0.0968(6) 0.052(2) Uani 1 1 d . . .
C23 C 0.1468(10) 0.2611(2) 0.1384(8) 0.064(3) Uani 1 1 d . . .
H23 H 0.1250 0.2848 0.1029 0.077 Uiso 1 1 calc R . .
C24 C 0.0929(10) 0.2557(3) 0.2313(8) 0.067(3) Uani 1 1 d . . .
H24 H 0.0340 0.2756 0.2593 0.081 Uiso 1 1 calc R . .
C25 C 0.1265(9) 0.2206(3) 0.2833(7) 0.058(2) Uani 1 1 d . . .
H25 H 0.0906 0.2169 0.3469 0.070 Uiso 1 1 calc R . .
C26 C 0.2119(8) 0.1914(2) 0.2423(6) 0.045(2) Uani 1 1 d . . .
H26 H 0.2323 0.1679 0.2791 0.054 Uiso 1 1 calc R . .
C27 C 0.6259(9) 0.0324(2) 0.1280(6) 0.046(2) Uani 1 1 d . . .
C28 C 0.3628(10) 0.0466(2) 0.1551(6) 0.051(2) Uani 1 1 d . . .
C29 C 0.7827(9) 0.1552(2) 0.3516(6) 0.042(2) Uani 1 1 d . . .
C30 C 0.5171(9) 0.1722(2) 0.3789(6) 0.044(2) Uani 1 1 d . . .
C31 C 0.3636(13) 0.0895(3) 0.3493(7) 0.065(3) Uani 1 1 d . . .
C32 C 0.7747(11) 0.0666(2) 0.3153(6) 0.053(2) Uani 1 1 d . . .
C33 C 0.6133(11) 0.0905(2) 0.4846(7) 0.063(3) Uani 1 1 d . . .
C34 C 0.5364(11) 0.0174(3) 0.3674(6) 0.066(3) Uani 1 1 d . . .
C35 C 0.064(12) 0.058(3) 0.535(8) 0.16(3) Uani 0.59(3) 1 d P A 1
H35A H 0.1436 0.0415 0.5106 0.193 Uiso 0.59(3) 1 calc PR A 1
H35B H 0.0005 0.0657 0.4789 0.193 Uiso 0.59(3) 1 calc PR A 1
C35' C -0.002(17) 0.073(5) 0.555(12) 0.17(4) Uani 0.41(3) 1 d P A 2
H35C H 0.0012 0.0732 0.4827 0.198 Uiso 0.41(3) 1 calc PR A 2
H35D H -0.0456 0.0987 0.5769 0.198 Uiso 0.41(3) 1 calc PR A 2


_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 C27 1.826(8) . ?
Ru1 C28 1.829(9) . ?
Ru1 O2 2.133(4) . ?
Ru1 O1 2.151(4) . ?
Ru1 N2 2.206(6) . ?
Ru1 Ru3 2.7840(9) . ?
Ru1 Ru2 3.0435(8) . ?
Ru2 C30 1.822(9) . ?
Ru2 C29 1.833(9) . ?
Ru2 O1 2.132(4) . ?
Ru2 O2 2.138(4) . ?
Ru2 N1 2.206(5) . ?
Ru2 Ru3 2.7795(8) . ?
Ru3 C33 1.911(9) . ?
Ru3 C34 1.920(9) . ?
Ru3 C32 1.932(10) . ?
Ru3 C31 1.956(12) . ?
Br1 C9 1.905(7) . ?
Br2 C22 1.905(9) . ?
Cl1 C35 1.74(12) . ?
Cl2 C35 1.75(10) . ?
Cl1' C35' 1.75(18) . ?
Cl2' C35' 1.72(16) . ?
N1 C1 1.332(8) . ?
N1 C5 1.344(8) . ?
N2 C18 1.338(9) . ?
N2 C14 1.348(8) . ?
O1 C7 1.400(7) . ?
O2 C20 1.427(7) . ?
O3 C27 1.156(8) . ?
O4 C28 1.157(9) . ?
O5 C29 1.148(8) . ?
O6 C30 1.154(8) . ?
O7 C31 1.112(11) . ?
O8 C32 1.132(9) . ?
O9 C33 1.140(8) . ?
O10 C34 1.135(8) . ?
C1 C2 1.365(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.510(9) . ?
C6 C7 1.509(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.517(9) . ?
C7 H7 0.9800 . ?
C8 C9 1.384(9) . ?
C8 C13 1.394(9) . ?
C9 C10 1.363(10) . ?
C10 C11 1.368(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.373(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.470(10) . ?
C19 C20 1.544(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.491(9) . ?
C20 H20 0.9800 . ?
C21 C26 1.393(9) . ?
C21 C22 1.412(10) . ?
C22 C23 1.378(11) . ?
C23 C24 1.362(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Ru1 C28 85.2(3) . . ?
C27 Ru1 O2 171.0(3) . . ?
C28 Ru1 O2 100.0(3) . . ?
C27 Ru1 O1 97.2(3) . . ?
C28 Ru1 O1 172.0(3) . . ?
O2 Ru1 O1 76.61(16) . . ?
C27 Ru1 N2 96.8(3) . . ?
C28 Ru1 N2 94.9(3) . . ?
O2 Ru1 N2 90.01(19) . . ?
O1 Ru1 N2 92.36(18) . . ?
C27 Ru1 Ru3 89.6(2) . . ?
C28 Ru1 Ru3 89.0(2) . . ?
O2 Ru1 Ru3 83.23(12) . . ?
O1 Ru1 Ru3 83.43(11) . . ?
N2 Ru1 Ru3 172.69(15) . . ?
C27 Ru1 Ru2 126.5(2) . . ?
C28 Ru1 Ru2 128.4(2) . . ?
O2 Ru1 Ru2 44.62(11) . . ?
O1 Ru1 Ru2 44.45(11) . . ?
N2 Ru1 Ru2 116.21(14) . . ?
Ru3 Ru1 Ru2 56.763(19) . . ?
C30 Ru2 C29 87.1(3) . . ?
C30 Ru2 O1 170.7(2) . . ?
C29 Ru2 O1 96.7(3) . . ?
C30 Ru2 O2 98.0(3) . . ?
C29 Ru2 O2 169.3(2) . . ?
O1 Ru2 O2 76.92(16) . . ?
C30 Ru2 N1 97.3(3) . . ?
C29 Ru2 N1 95.8(3) . . ?
O1 Ru2 N1 90.78(19) . . ?
O2 Ru2 N1 92.82(18) . . ?
C30 Ru2 Ru3 87.8(2) . . ?
C29 Ru2 Ru3 87.6(2) . . ?
O1 Ru2 Ru3 83.87(11) . . ?
O2 Ru2 Ru3 83.26(11) . . ?
N1 Ru2 Ru3 173.96(14) . . ?
C30 Ru2 Ru1 126.3(2) . . ?
C29 Ru2 Ru1 125.2(2) . . ?
O1 Ru2 Ru1 44.95(11) . . ?
O2 Ru2 Ru1 44.50(11) . . ?
N1 Ru2 Ru1 117.16(14) . . ?
Ru3 Ru2 Ru1 56.91(2) . . ?
C33 Ru3 C34 100.2(3) . . ?
C33 Ru3 C32 95.6(4) . . ?
C34 Ru3 C32 93.6(4) . . ?
C33 Ru3 C31 95.4(4) . . ?
C34 Ru3 C31 94.5(4) . . ?
C32 Ru3 C31 164.9(3) . . ?
C33 Ru3 Ru2 94.2(2) . . ?
C34 Ru3 Ru2 165.6(2) . . ?
C32 Ru3 Ru2 83.7(2) . . ?
C31 Ru3 Ru2 85.3(2) . . ?
C33 Ru3 Ru1 160.5(2) . . ?
C34 Ru3 Ru1 99.3(2) . . ?
C32 Ru3 Ru1 84.2(2) . . ?
C31 Ru3 Ru1 81.9(3) . . ?
Ru2 Ru3 Ru1 66.33(2) . . ?
C1 N1 C5 116.1(6) . . ?
C1 N1 Ru2 121.8(5) . . ?
C5 N1 Ru2 122.0(5) . . ?
C18 N2 C14 118.4(7) . . ?
C18 N2 Ru1 121.7(5) . . ?
C14 N2 Ru1 120.0(5) . . ?
C7 O1 Ru2 119.9(4) . . ?
C7 O1 Ru1 124.1(4) . . ?
Ru2 O1 Ru1 90.59(16) . . ?
C20 O2 Ru1 121.3(4) . . ?
C20 O2 Ru2 124.4(4) . . ?
Ru1 O2 Ru2 90.88(17) . . ?
N1 C1 C2 125.1(7) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C1 C2 C3 117.9(8) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 117.9(7) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 C4 122.0(7) . . ?
N1 C5 C6 117.8(6) . . ?
C4 C5 C6 120.2(7) . . ?
C7 C6 C5 114.8(6) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 C6 111.6(5) . . ?
O1 C7 C8 111.8(5) . . ?
C6 C7 C8 110.3(6) . . ?
O1 C7 H7 107.7 . . ?
C6 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C8 C13 116.4(7) . . ?
C9 C8 C7 122.8(7) . . ?
C13 C8 C7 120.8(6) . . ?
C10 C9 C8 122.8(7) . . ?
C10 C9 Br1 117.0(6) . . ?
C8 C9 Br1 120.1(6) . . ?
C9 C10 C11 119.6(8) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 119.8(9) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.9(8) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 121.4(7) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
N2 C14 C15 123.3(8) . . ?
N2 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 118.0(9) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C17 119.6(9) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.7(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N2 C18 C17 120.7(8) . . ?
N2 C18 C19 118.0(7) . . ?
C17 C18 C19 121.2(8) . . ?
C18 C19 C20 114.9(6) . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
O2 C20 C21 111.2(5) . . ?
O2 C20 C19 108.4(5) . . ?
C21 C20 C19 112.8(6) . . ?
O2 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C19 C20 H20 108.1 . . ?
C26 C21 C22 114.9(8) . . ?
C26 C21 C20 122.6(7) . . ?
C22 C21 C20 122.5(7) . . ?
C23 C22 C21 122.0(8) . . ?
C23 C22 Br2 118.8(7) . . ?
C21 C22 Br2 119.2(6) . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.3(9) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.4(9) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 123.0(8) . . ?
C25 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
O3 C27 Ru1 179.1(7) . . ?
O4 C28 Ru1 177.5(8) . . ?
O5 C29 Ru2 178.5(7) . . ?
O6 C30 Ru2 177.8(7) . . ?
O7 C31 Ru3 176.2(9) . . ?
O8 C32 Ru3 178.5(8) . . ?
O9 C33 Ru3 177.3(9) . . ?
O10 C34 Ru3 178.4(9) . . ?
Cl1 C35 Cl2 110(5) . . ?
Cl1 C35 H35A 109.7 . . ?
Cl2 C35 H35A 109.7 . . ?
Cl1 C35 H35B 109.7 . . ?
Cl2 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
Cl2' C35' Cl1' 103(8) . . ?
Cl2' C35' H35C 111.3 . . ?
Cl1' C35' H35C 111.3 . . ?
Cl2' C35' H35D 111.3 . . ?
Cl1' C35' H35D 111.3 . . ?
H35C C35' H35D 109.2 . . ?

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
C27 Ru1 Ru2 C30 -117.9(4) . . . . ?
C28 Ru1 Ru2 C30 -0.8(4) . . . . ?
O2 Ru1 Ru2 C30 60.0(3) . . . . ?
O1 Ru1 Ru2 C30 -175.8(3) . . . . ?
N2 Ru1 Ru2 C30 120.0(3) . . . . ?
Ru3 Ru1 Ru2 C30 -57.6(3) . . . . ?
C27 Ru1 Ru2 C29 -1.8(4) . . . . ?
C28 Ru1 Ru2 C29 115.4(4) . . . . ?
O2 Ru1 Ru2 C29 176.1(3) . . . . ?
O1 Ru1 Ru2 C29 -59.7(3) . . . . ?
N2 Ru1 Ru2 C29 -123.8(3) . . . . ?
Ru3 Ru1 Ru2 C29 58.5(3) . . . . ?
C27 Ru1 Ru2 O1 57.9(3) . . . . ?
C28 Ru1 Ru2 O1 175.1(4) . . . . ?
O2 Ru1 Ru2 O1 -124.2(2) . . . . ?
N2 Ru1 Ru2 O1 -64.1(2) . . . . ?
Ru3 Ru1 Ru2 O1 118.20(16) . . . . ?
C27 Ru1 Ru2 O2 -177.9(3) . . . . ?
C28 Ru1 Ru2 O2 -60.7(4) . . . . ?
O1 Ru1 Ru2 O2 124.2(2) . . . . ?
N2 Ru1 Ru2 O2 60.1(3) . . . . ?
Ru3 Ru1 Ru2 O2 -117.60(17) . . . . ?
C27 Ru1 Ru2 N1 118.4(3) . . . . ?
C28 Ru1 Ru2 N1 -124.4(4) . . . . ?
O2 Ru1 Ru2 N1 -63.7(2) . . . . ?
O1 Ru1 Ru2 N1 60.5(2) . . . . ?
N2 Ru1 Ru2 N1 -3.6(3) . . . . ?
Ru3 Ru1 Ru2 N1 178.71(18) . . . . ?
C27 Ru1 Ru2 Ru3 -60.3(3) . . . . ?
C28 Ru1 Ru2 Ru3 56.9(3) . . . . ?
O2 Ru1 Ru2 Ru3 117.60(17) . . . . ?
O1 Ru1 Ru2 Ru3 -118.20(16) . . . . ?
N2 Ru1 Ru2 Ru3 177.68(19) . . . . ?
C30 Ru2 Ru3 C33 -41.3(4) . . . . ?
C29 Ru2 Ru3 C33 45.8(4) . . . . ?
O1 Ru2 Ru3 C33 142.8(3) . . . . ?
O2 Ru2 Ru3 C33 -139.7(3) . . . . ?
N1 Ru2 Ru3 C33 170.6(15) . . . . ?
Ru1 Ru2 Ru3 C33 -178.4(3) . . . . ?
C30 Ru2 Ru3 C34 143.4(12) . . . . ?
C29 Ru2 Ru3 C34 -129.4(12) . . . . ?
O1 Ru2 Ru3 C34 -32.4(12) . . . . ?
O2 Ru2 Ru3 C34 45.1(12) . . . . ?
N1 Ru2 Ru3 C34 -4.6(19) . . . . ?
Ru1 Ru2 Ru3 C34 6.4(12) . . . . ?
C30 Ru2 Ru3 C32 -136.5(3) . . . . ?
C29 Ru2 Ru3 C32 -49.4(3) . . . . ?
O1 Ru2 Ru3 C32 47.6(3) . . . . ?
O2 Ru2 Ru3 C32 125.1(3) . . . . ?
N1 Ru2 Ru3 C32 75.4(15) . . . . ?
Ru1 Ru2 Ru3 C32 86.4(2) . . . . ?
C30 Ru2 Ru3 C31 53.8(4) . . . . ?
C29 Ru2 Ru3 C31 141.0(4) . . . . ?
O1 Ru2 Ru3 C31 -122.0(3) . . . . ?
O2 Ru2 Ru3 C31 -44.5(3) . . . . ?
N1 Ru2 Ru3 C31 -94.3(15) . . . . ?
Ru1 Ru2 Ru3 C31 -83.2(3) . . . . ?
C30 Ru2 Ru3 Ru1 137.1(2) . . . . ?
C29 Ru2 Ru3 Ru1 -135.8(2) . . . . ?
O1 Ru2 Ru3 Ru1 -38.78(12) . . . . ?
O2 Ru2 Ru3 Ru1 38.71(12) . . . . ?
N1 Ru2 Ru3 Ru1 -11.0(15) . . . . ?
C27 Ru1 Ru3 C33 140.6(9) . . . . ?
C28 Ru1 Ru3 C33 -134.2(9) . . . . ?
O2 Ru1 Ru3 C33 -34.0(9) . . . . ?
O1 Ru1 Ru3 C33 43.3(9) . . . . ?
N2 Ru1 Ru3 C33 -11.7(16) . . . . ?
Ru2 Ru1 Ru3 C33 4.9(9) . . . . ?
C27 Ru1 Ru3 C34 -42.6(4) . . . . ?
C28 Ru1 Ru3 C34 42.6(4) . . . . ?
O2 Ru1 Ru3 C34 142.8(3) . . . . ?
O1 Ru1 Ru3 C34 -140.0(3) . . . . ?
N2 Ru1 Ru3 C34 165.0(13) . . . . ?
Ru2 Ru1 Ru3 C34 -178.4(3) . . . . ?
C27 Ru1 Ru3 C32 50.1(3) . . . . ?
C28 Ru1 Ru3 C32 135.3(3) . . . . ?
O2 Ru1 Ru3 C32 -124.5(3) . . . . ?
O1 Ru1 Ru3 C32 -47.3(3) . . . . ?
N2 Ru1 Ru3 C32 -102.3(13) . . . . ?
Ru2 Ru1 Ru3 C32 -85.7(2) . . . . ?
C27 Ru1 Ru3 C31 -135.9(3) . . . . ?
C28 Ru1 Ru3 C31 -50.7(4) . . . . ?
O2 Ru1 Ru3 C31 49.5(3) . . . . ?
O1 Ru1 Ru3 C31 126.8(3) . . . . ?
N2 Ru1 Ru3 C31 71.7(13) . . . . ?
Ru2 Ru1 Ru3 C31 88.3(3) . . . . ?
C27 Ru1 Ru3 Ru2 135.7(2) . . . . ?
C28 Ru1 Ru3 Ru2 -139.0(2) . . . . ?
O2 Ru1 Ru3 Ru2 -38.81(12) . . . . ?
O1 Ru1 Ru3 Ru2 38.41(11) . . . . ?
N2 Ru1 Ru3 Ru2 -16.6(13) . . . . ?
C30 Ru2 N1 C1 -19.2(6) . . . . ?
C29 Ru2 N1 C1 -107.0(6) . . . . ?
O1 Ru2 N1 C1 156.2(5) . . . . ?
O2 Ru2 N1 C1 79.2(5) . . . . ?
Ru3 Ru2 N1 C1 128.6(13) . . . . ?
Ru1 Ru2 N1 C1 118.2(5) . . . . ?
C30 Ru2 N1 C5 160.8(6) . . . . ?
C29 Ru2 N1 C5 73.1(6) . . . . ?
O1 Ru2 N1 C5 -23.8(5) . . . . ?
O2 Ru2 N1 C5 -100.7(5) . . . . ?
Ru3 Ru2 N1 C5 -51.4(18) . . . . ?
Ru1 Ru2 N1 C5 -61.7(5) . . . . ?
C27 Ru1 N2 C18 160.2(5) . . . . ?
C28 Ru1 N2 C18 74.4(6) . . . . ?
O2 Ru1 N2 C18 -25.6(5) . . . . ?
O1 Ru1 N2 C18 -102.2(5) . . . . ?
Ru3 Ru1 N2 C18 -47.7(16) . . . . ?
Ru2 Ru1 N2 C18 -63.1(5) . . . . ?
C27 Ru1 N2 C14 -18.7(6) . . . . ?
C28 Ru1 N2 C14 -104.5(6) . . . . ?
O2 Ru1 N2 C14 155.4(5) . . . . ?
O1 Ru1 N2 C14 78.8(5) . . . . ?
Ru3 Ru1 N2 C14 133.4(11) . . . . ?
Ru2 Ru1 N2 C14 117.9(5) . . . . ?
C30 Ru2 O1 C7 152.0(16) . . . . ?
C29 Ru2 O1 C7 -94.5(5) . . . . ?
O2 Ru2 O1 C7 94.2(4) . . . . ?
N1 Ru2 O1 C7 1.5(5) . . . . ?
Ru3 Ru2 O1 C7 178.7(4) . . . . ?
Ru1 Ru2 O1 C7 130.7(5) . . . . ?
C30 Ru2 O1 Ru1 21.3(17) . . . . ?
C29 Ru2 O1 Ru1 134.8(2) . . . . ?
O2 Ru2 O1 Ru1 -36.52(15) . . . . ?
N1 Ru2 O1 Ru1 -129.24(18) . . . . ?
Ru3 Ru2 O1 Ru1 47.95(11) . . . . ?
C27 Ru1 O1 C7 95.8(5) . . . . ?
C28 Ru1 O1 C7 -156.5(19) . . . . ?
O2 Ru1 O1 C7 -90.8(4) . . . . ?
N2 Ru1 O1 C7 -1.4(5) . . . . ?
Ru3 Ru1 O1 C7 -175.4(4) . . . . ?
Ru2 Ru1 O1 C7 -127.5(5) . . . . ?
C27 Ru1 O1 Ru2 -136.7(3) . . . . ?
C28 Ru1 O1 Ru2 -29(2) . . . . ?
O2 Ru1 O1 Ru2 36.67(15) . . . . ?
N2 Ru1 O1 Ru2 126.11(19) . . . . ?
Ru3 Ru1 O1 Ru2 -47.91(11) . . . . ?
C27 Ru1 O2 C20 142.9(16) . . . . ?
C28 Ru1 O2 C20 -91.8(5) . . . . ?
O1 Ru1 O2 C20 95.6(4) . . . . ?
N2 Ru1 O2 C20 3.2(5) . . . . ?
Ru3 Ru1 O2 C20 -179.6(4) . . . . ?
Ru2 Ru1 O2 C20 132.1(5) . . . . ?
C27 Ru1 O2 Ru2 10.8(17) . . . . ?
C28 Ru1 O2 Ru2 136.1(3) . . . . ?
O1 Ru1 O2 Ru2 -36.54(15) . . . . ?
N2 Ru1 O2 Ru2 -128.96(19) . . . . ?
Ru3 Ru1 O2 Ru2 48.28(11) . . . . ?
C30 Ru2 O2 C20 95.0(5) . . . . ?
C29 Ru2 O2 C20 -147.1(14) . . . . ?
O1 Ru2 O2 C20 -93.0(5) . . . . ?
N1 Ru2 O2 C20 -2.8(5) . . . . ?
Ru3 Ru2 O2 C20 -178.2(5) . . . . ?
Ru1 Ru2 O2 C20 -129.8(5) . . . . ?
C30 Ru2 O2 Ru1 -135.2(2) . . . . ?
C29 Ru2 O2 Ru1 -17.3(15) . . . . ?
O1 Ru2 O2 Ru1 36.87(15) . . . . ?
N1 Ru2 O2 Ru1 127.01(19) . . . . ?
Ru3 Ru2 O2 Ru1 -48.38(11) . . . . ?
C5 N1 C1 C2 0.6(11) . . . . ?
Ru2 N1 C1 C2 -179.3(6) . . . . ?
N1 C1 C2 C3 1.4(13) . . . . ?
C1 C2 C3 C4 -2.1(13) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C1 N1 C5 C4 -2.1(10) . . . . ?
Ru2 N1 C5 C4 177.9(5) . . . . ?
C1 N1 C5 C6 179.5(6) . . . . ?
Ru2 N1 C5 C6 -0.6(8) . . . . ?
C3 C4 C5 N1 1.4(12) . . . . ?
C3 C4 C5 C6 179.9(7) . . . . ?
N1 C5 C6 C7 56.4(9) . . . . ?
C4 C5 C6 C7 -122.1(7) . . . . ?
Ru2 O1 C7 C6 42.1(7) . . . . ?
Ru1 O1 C7 C6 155.8(4) . . . . ?
Ru2 O1 C7 C8 166.1(4) . . . . ?
Ru1 O1 C7 C8 -80.1(6) . . . . ?
C5 C6 C7 O1 -81.1(7) . . . . ?
C5 C6 C7 C8 154.1(6) . . . . ?
O1 C7 C8 C9 157.1(6) . . . . ?
C6 C7 C8 C9 -78.1(8) . . . . ?
O1 C7 C8 C13 -23.3(9) . . . . ?
C6 C7 C8 C13 101.5(7) . . . . ?
C13 C8 C9 C10 2.2(11) . . . . ?
C7 C8 C9 C10 -178.3(7) . . . . ?
C13 C8 C9 Br1 -178.6(5) . . . . ?
C7 C8 C9 Br1 1.0(10) . . . . ?
C8 C9 C10 C11 -1.0(13) . . . . ?
Br1 C9 C10 C11 179.7(7) . . . . ?
C9 C10 C11 C12 -1.6(14) . . . . ?
C10 C11 C12 C13 2.9(13) . . . . ?
C11 C12 C13 C8 -1.7(11) . . . . ?
C9 C8 C13 C12 -0.8(10) . . . . ?
C7 C8 C13 C12 179.6(6) . . . . ?
C18 N2 C14 C15 0.4(11) . . . . ?
Ru1 N2 C14 C15 179.4(6) . . . . ?
N2 C14 C15 C16 3.0(12) . . . . ?
C14 C15 C16 C17 -5.4(14) . . . . ?
C15 C16 C17 C18 4.6(14) . . . . ?
C14 N2 C18 C17 -1.3(10) . . . . ?
Ru1 N2 C18 C17 179.7(6) . . . . ?
C14 N2 C18 C19 178.2(6) . . . . ?
Ru1 N2 C18 C19 -0.7(9) . . . . ?
C16 C17 C18 N2 -1.1(12) . . . . ?
C16 C17 C18 C19 179.3(8) . . . . ?
N2 C18 C19 C20 59.8(9) . . . . ?
C17 C18 C19 C20 -120.6(8) . . . . ?
Ru1 O2 C20 C21 164.2(4) . . . . ?
Ru2 O2 C20 C21 -79.8(6) . . . . ?
Ru1 O2 C20 C19 39.6(7) . . . . ?
Ru2 O2 C20 C19 155.6(4) . . . . ?
C18 C19 C20 O2 -81.8(7) . . . . ?
C18 C19 C20 C21 154.6(6) . . . . ?
O2 C20 C21 C26 -19.8(9) . . . . ?
C19 C20 C21 C26 102.2(8) . . . . ?
O2 C20 C21 C22 159.6(6) . . . . ?
C19 C20 C21 C22 -78.4(8) . . . . ?
C26 C21 C22 C23 0.2(11) . . . . ?
C20 C21 C22 C23 -179.3(7) . . . . ?
C26 C21 C22 Br2 -178.7(5) . . . . ?
C20 C21 C22 Br2 1.8(9) . . . . ?
C21 C22 C23 C24 -0.2(13) . . . . ?
Br2 C22 C23 C24 178.7(7) . . . . ?
C22 C23 C24 C25 0.3(14) . . . . ?
C23 C24 C25 C26 -0.4(13) . . . . ?
C24 C25 C26 C21 0.4(12) . . . . ?
C22 C21 C26 C25 -0.3(11) . . . . ?
C20 C21 C26 C25 179.2(7) . . . . ?
C28 Ru1 C27 O3 -11(53) . . . . ?
O2 Ru1 C27 O3 115(53) . . . . ?
O1 Ru1 C27 O3 161(53) . . . . ?
N2 Ru1 C27 O3 -106(53) . . . . ?
Ru3 Ru1 C27 O3 78(53) . . . . ?
Ru2 Ru1 C27 O3 124(53) . . . . ?
C27 Ru1 C28 O4 59(18) . . . . ?
O2 Ru1 C28 O4 -113(18) . . . . ?
O1 Ru1 C28 O4 -49(19) . . . . ?
N2 Ru1 C28 O4 156(18) . . . . ?
Ru3 Ru1 C28 O4 -30(18) . . . . ?
Ru2 Ru1 C28 O4 -75(18) . . . . ?
C30 Ru2 C29 O5 99(29) . . . . ?
O1 Ru2 C29 O5 -73(29) . . . . ?
O2 Ru2 C29 O5 -20(30) . . . . ?
N1 Ru2 C29 O5 -164(29) . . . . ?
Ru3 Ru2 C29 O5 11(29) . . . . ?
Ru1 Ru2 C29 O5 -35(29) . . . . ?
C29 Ru2 C30 O6 -83(20) . . . . ?
O1 Ru2 C30 O6 31(21) . . . . ?
O2 Ru2 C30 O6 88(20) . . . . ?
N1 Ru2 C30 O6 -178(100) . . . . ?
Ru3 Ru2 C30 O6 5(20) . . . . ?
Ru1 Ru2 C30 O6 50(20) . . . . ?
C33 Ru3 C31 O7 -71(16) . . . . ?
C34 Ru3 C31 O7 29(16) . . . . ?
C32 Ru3 C31 O7 151(15) . . . . ?
Ru2 Ru3 C31 O7 -165(16) . . . . ?
Ru1 Ru3 C31 O7 128(16) . . . . ?
C33 Ru3 C32 O8 81(36) . . . . ?
C34 Ru3 C32 O8 -19(36) . . . . ?
C31 Ru3 C32 O8 -142(36) . . . . ?
Ru2 Ru3 C32 O8 175(100) . . . . ?
Ru1 Ru3 C32 O8 -118(36) . . . . ?
C34 Ru3 C33 O9 -125(18) . . . . ?
C32 Ru3 C33 O9 140(18) . . . . ?
C31 Ru3 C33 O9 -30(18) . . . . ?
Ru2 Ru3 C33 O9 56(18) . . . . ?
Ru1 Ru3 C33 O9 52(19) . . . . ?
C33 Ru3 C34 O10 45(34) . . . . ?
C32 Ru3 C34 O10 141(34) . . . . ?
C31 Ru3 C34 O10 -51(34) . . . . ?
Ru2 Ru3 C34 O10 -140(33) . . . . ?
Ru1 Ru3 C34 O10 -134(34) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.131
