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

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

data_980124
_database_code_depnum_ccdc_archive 'CCDC 980124'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-09-08
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H24 N3 Ru S, F6 P'
_chemical_formula_sum            'C19 H24 F6 N3 P Ru S'
_chemical_formula_weight         572.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSRu
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   21.7383(4)
_cell_length_b                   11.5216(2)
_cell_length_c                   18.8637(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4724.60(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0550
_cell_measurement_theta_min      3.5360
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14278
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00  -40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   70.00   95.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   97.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   19.0000  150.0000 182

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   17.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000 -120.0000 52
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0144783000
_diffrn_orient_matrix_UB_12      -0.0222637000
_diffrn_orient_matrix_UB_13      0.0308426000
_diffrn_orient_matrix_UB_21      0.0253976000
_diffrn_orient_matrix_UB_22      0.0374634000
_diffrn_orient_matrix_UB_23      -0.0057620000
_diffrn_orient_matrix_UB_31      -0.0144882000
_diffrn_orient_matrix_UB_32      0.0434706000
_diffrn_orient_matrix_UB_33      0.0207345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3858
_reflns_number_total             4831
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0634P)²+8.2479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1405
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.576424(16) 0.13907(3) 0.284253(19) 0.04891(15) Uani 1 1 d . . .
S1 S 0.52703(6) 0.16946(11) 0.17141(6) 0.0555(3) Uani 1 1 d . . .
P1 P 0.60297(11) 0.26791(16) 0.59310(10) 0.0933(6) Uani 1 1 d . . .
F1 F 0.5870(4) 0.1394(5) 0.5951(4) 0.212(4) Uani 1 1 d . . .
F2 F 0.5512(5) 0.2980(11) 0.6365(8) 0.348(7) Uani 1 1 d . . .
F3 F 0.6445(4) 0.2521(5) 0.6590(3) 0.178(3) Uani 1 1 d . . .
F4 F 0.6198(3) 0.3991(4) 0.5916(3) 0.172(3) Uani 1 1 d . . .
F5 F 0.6626(5) 0.2412(9) 0.5514(5) 0.260(4) Uani 1 1 d . . .
F6 F 0.5735(5) 0.2759(7) 0.5238(4) 0.268(6) Uani 1 1 d . . .
N1 N 0.5447(2) 0.4013(4) 0.1474(2) 0.0797(14) Uani 1 1 d . . .
H1 H 0.5565 0.4680 0.1627 0.096 Uiso 1 1 calc R . .
N2 N 0.57755(18) 0.3140(4) 0.2529(2) 0.0571(10) Uani 1 1 d . . .
N3 N 0.6011(2) 0.4184(4) 0.2751(2) 0.0614(10) Uani 1 1 d . . .
C1 C 0.5198(3) 0.3956(6) 0.0756(3) 0.097(2) Uani 1 1 d . . .
H1A H 0.5523 0.4085 0.0420 0.145 Uiso 1 1 calc R . .
H1B H 0.4888 0.4541 0.0699 0.145 Uiso 1 1 calc R . .
H1C H 0.5020 0.3204 0.0677 0.145 Uiso 1 1 calc R . .
C2 C 0.5505(2) 0.3140(5) 0.1898(3) 0.0598(12) Uani 1 1 d . . .
C3 C 0.6233(2) 0.4199(5) 0.3378(3) 0.0630(12) Uani 1 1 d . . .
H3 H 0.6222 0.3521 0.3646 0.076 Uiso 1 1 calc R . .
C4 C 0.6503(2) 0.5240(5) 0.3690(3) 0.0635(13) Uani 1 1 d . . .
C5 C 0.6764(3) 0.5153(6) 0.4363(3) 0.0848(18) Uani 1 1 d . . .
H5 H 0.6771 0.4442 0.4596 0.102 Uiso 1 1 calc R . .
C6 C 0.7010(4) 0.6123(7) 0.4682(4) 0.102(2) Uani 1 1 d . . .
H6 H 0.7167 0.6071 0.5139 0.123 Uiso 1 1 calc R . .
C7 C 0.7025(3) 0.7159(6) 0.4332(4) 0.096(2) Uani 1 1 d . . .
H7 H 0.7208 0.7803 0.4542 0.115 Uiso 1 1 calc R . .
C8 C 0.6769(3) 0.7250(5) 0.3667(4) 0.0873(19) Uani 1 1 d . . .
H8 H 0.6769 0.7962 0.3436 0.105 Uiso 1 1 calc R . .
C9 C 0.6514(3) 0.6303(5) 0.3344(4) 0.0741(16) Uani 1 1 d . . .
H9 H 0.6347 0.6372 0.2892 0.089 Uiso 1 1 calc R . .
C10 C 0.5556(3) -0.0119(7) 0.4385(3) 0.098(2) Uani 1 1 d . . .
H10A H 0.5476 0.0587 0.4639 0.147 Uiso 1 1 calc R . .
H10B H 0.5775 -0.0649 0.4686 0.147 Uiso 1 1 calc R . .
H10C H 0.5173 -0.0463 0.4242 0.147 Uiso 1 1 calc R . .
C11 C 0.5937(2) 0.0143(5) 0.3739(3) 0.0645(13) Uani 1 1 d . . .
C12 C 0.5842(3) -0.0458(5) 0.3101(3) 0.0726(15) Uani 1 1 d . . .
H12 H 0.5543 -0.1034 0.3076 0.087 Uiso 1 1 calc R . .
C13 C 0.6203(3) -0.0188(6) 0.2493(3) 0.0812(18) Uani 1 1 d . . .
H13 H 0.6130 -0.0583 0.2072 0.097 Uiso 1 1 calc R . .
C14 C 0.6663(3) 0.0654(6) 0.2516(3) 0.0785(16) Uani 1 1 d . . .
C15 C 0.6729(2) 0.1270(5) 0.3152(3) 0.0687(14) Uani 1 1 d . . .
H15 H 0.7015 0.1868 0.3173 0.082 Uiso 1 1 calc R . .
C16 C 0.6383(2) 0.1022(5) 0.3751(3) 0.0635(13) Uani 1 1 d . . .
H16 H 0.6447 0.1443 0.4165 0.076 Uiso 1 1 calc R . .
C17 C 0.7097(5) 0.0887(10) 0.1913(4) 0.144(4) Uani 1 1 d D . .
H17 H 0.7369 0.1475 0.2122 0.173 Uiso 1 1 calc R . .
C18 C 0.6885(5) 0.1475(12) 0.1289(7) 0.225(8) Uani 1 1 d D . .
H18A H 0.6627 0.0963 0.1019 0.337 Uiso 1 1 calc R . .
H18B H 0.7232 0.1704 0.1006 0.337 Uiso 1 1 calc R . .
H18C H 0.6655 0.2150 0.1423 0.337 Uiso 1 1 calc R . .
C19 C 0.7534(4) -0.0122(7) 0.1826(4) 0.119(3) Uani 1 1 d D . .
H19A H 0.7717 -0.0305 0.2275 0.179 Uiso 1 1 calc R . .
H19B H 0.7850 0.0082 0.1493 0.179 Uiso 1 1 calc R . .
H19C H 0.7312 -0.0785 0.1653 0.179 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.4248(13) 4_655 ?
Ru1 S1 2.4096(12) . ?
Ru1 N2 2.100(4) . ?
Ru1 C11 2.251(5) . ?
Ru1 C12 2.192(6) . ?
Ru1 C13 2.157(5) . ?
Ru1 C14 2.218(6) . ?
Ru1 C15 2.180(5) . ?
Ru1 C16 2.220(5) . ?
S1 Ru1 2.4248(13) 4_655 ?
S1 C2 1.776(5) . ?
P1 F1 1.521(5) . ?
P1 F2 1.435(8) . ?
P1 F3 1.548(5) . ?
P1 F4 1.555(5) . ?
P1 F5 1.547(8) . ?
P1 F6 1.459(6) . ?
N1 H1 0.8600 . ?
N1 C1 1.461(7) . ?
N1 C2 1.290(6) . ?
N2 N3 1.373(6) . ?
N2 C2 1.328(6) . ?
N3 C3 1.278(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.460(7) . ?
C4 C5 1.394(7) . ?
C4 C9 1.388(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(8) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.505(8) . ?
C11 C12 1.402(8) . ?
C11 C16 1.402(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.423(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(9) . ?
C14 C15 1.400(9) . ?
C14 C17 1.502(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C17 C18 1.434(11) . ?
C17 C19 1.510(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
S1 Ru1 S1 82.55(4) . 4_655 ?
N2 Ru1 S1 88.25(12) . 4_655 ?
N2 Ru1 S1 67.47(11) . . ?
N2 Ru1 C11 145.36(19) . . ?
N2 Ru1 C12 173.8(2) . . ?
N2 Ru1 C13 135.9(2) . . ?
N2 Ru1 C14 106.2(2) . . ?
N2 Ru1 C15 97.21(19) . . ?
N2 Ru1 C16 113.22(18) . . ?
C11 Ru1 S1 146.16(15) . . ?
C11 Ru1 S1 89.32(14) . 4_655 ?
C12 Ru1 S1 97.77(17) . 4_655 ?
C12 Ru1 S1 111.86(16) . . ?
C12 Ru1 C11 36.8(2) . . ?
C12 Ru1 C14 67.8(2) . . ?
C12 Ru1 C16 66.1(2) . . ?
C13 Ru1 S1 92.85(16) . . ?
C13 Ru1 S1 129.6(2) . 4_655 ?
C13 Ru1 C11 67.5(2) . . ?
C13 Ru1 C12 38.2(2) . . ?
C13 Ru1 C14 37.2(2) . . ?
C13 Ru1 C15 66.6(2) . . ?
C13 Ru1 C16 78.8(2) . . ?
C14 Ru1 S1 101.69(17) . . ?
C14 Ru1 S1 165.55(18) . 4_655 ?
C14 Ru1 C11 79.5(2) . . ?
C14 Ru1 C16 66.9(2) . . ?
C15 Ru1 S1 132.37(16) . . ?
C15 Ru1 S1 143.97(16) . 4_655 ?
C15 Ru1 C11 66.3(2) . . ?
C15 Ru1 C12 78.7(2) . . ?
C15 Ru1 C14 37.1(2) . . ?
C15 Ru1 C16 36.8(2) . . ?
C16 Ru1 S1 168.50(14) . . ?
C16 Ru1 S1 108.85(14) . 4_655 ?
C16 Ru1 C11 36.54(19) . . ?
Ru1 S1 Ru1 95.03(4) . 4_655 ?
C2 S1 Ru1 80.58(16) . . ?
C2 S1 Ru1 109.54(18) . 4_655 ?
F1 P1 F3 90.0(3) . . ?
F1 P1 F4 179.5(4) . . ?
F1 P1 F5 90.6(5) . . ?
F2 P1 F1 92.4(6) . . ?
F2 P1 F3 91.6(7) . . ?
F2 P1 F4 87.7(6) . . ?
F2 P1 F5 174.7(8) . . ?
F2 P1 F6 98.8(8) . . ?
F3 P1 F4 89.5(3) . . ?
F5 P1 F3 84.0(5) . . ?
F5 P1 F4 89.3(5) . . ?
F6 P1 F1 89.0(4) . . ?
F6 P1 F3 169.6(6) . . ?
F6 P1 F4 91.5(4) . . ?
F6 P1 F5 85.7(6) . . ?
C1 N1 H1 117.4 . . ?
C2 N1 H1 117.4 . . ?
C2 N1 C1 125.1(5) . . ?
N3 N2 Ru1 139.4(3) . . ?
C2 N2 Ru1 104.4(3) . . ?
C2 N2 N3 116.0(4) . . ?
C3 N3 N2 115.8(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 S1 125.6(4) . . ?
N1 C2 N2 126.8(5) . . ?
N2 C2 S1 107.5(4) . . ?
N3 C3 H3 118.8 . . ?
N3 C3 C4 122.4(5) . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 118.1(5) . . ?
C9 C4 C3 122.9(5) . . ?
C9 C4 C5 119.1(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(6) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C10 C11 Ru1 130.1(4) . . ?
C12 C11 Ru1 69.3(3) . . ?
C12 C11 C10 121.0(6) . . ?
C16 C11 Ru1 70.5(3) . . ?
C16 C11 C10 120.8(6) . . ?
C16 C11 C12 118.2(5) . . ?
Ru1 C12 H12 128.9 . . ?
C11 C12 Ru1 73.9(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(5) . . ?
C13 C12 Ru1 69.6(3) . . ?
C13 C12 H12 119.9 . . ?
Ru1 C13 H13 126.7 . . ?
C12 C13 Ru1 72.2(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 Ru1 73.8(3) . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 Ru1 69.0(3) . . ?
C13 C14 C15 116.8(5) . . ?
C13 C14 C17 123.5(8) . . ?
C15 C14 Ru1 70.0(3) . . ?
C15 C14 C17 119.6(8) . . ?
C17 C14 Ru1 134.1(5) . . ?
Ru1 C15 H15 127.4 . . ?
C14 C15 Ru1 72.9(3) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 Ru1 73.2(3) . . ?
C16 C15 C14 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
Ru1 C16 H16 129.8 . . ?
C11 C16 Ru1 72.9(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 Ru1 70.1(3) . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C14 C17 H17 101.4 . . ?
C14 C17 C19 109.9(7) . . ?
C18 C17 C14 120.3(7) . . ?
C18 C17 H17 101.4 . . ?
C18 C17 C19 118.4(8) . . ?
C19 C17 H17 101.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
Ru1 S1 C2 N1 -93.1(5) 4_655 . . . ?
Ru1 S1 C2 N1 174.9(5) . . . . ?
Ru1 S1 C2 N2 90.1(4) 4_655 . . . ?
Ru1 S1 C2 N2 -2.0(3) . . . . ?
Ru1 N2 N3 C3 -11.7(8) . . . . ?
Ru1 N2 C2 S1 2.3(4) . . . . ?
Ru1 N2 C2 N1 -174.5(5) . . . . ?
Ru1 C11 C12 C13 54.0(5) . . . . ?
Ru1 C11 C16 C15 -53.4(4) . . . . ?
Ru1 C12 C13 C14 57.3(5) . . . . ?
Ru1 C13 C14 C15 52.9(5) . . . . ?
Ru1 C13 C14 C17 -129.8(6) . . . . ?
Ru1 C14 C15 C16 56.2(5) . . . . ?
Ru1 C14 C17 C18 -19.1(17) . . . . ?
Ru1 C14 C17 C19 -161.9(6) . . . . ?
Ru1 C15 C16 C11 54.7(4) . . . . ?
S1 Ru1 S1 Ru1 -16.53(6) 4_655 . . 4_655 ?
S1 Ru1 S1 C2 92.48(18) 4_655 . . . ?
S1 Ru1 N2 N3 102.2(5) 4_655 . . . ?
S1 Ru1 N2 N3 -175.2(5) . . . . ?
S1 Ru1 N2 C2 -1.7(3) . . . . ?
S1 Ru1 N2 C2 -84.4(3) 4_655 . . . ?
S1 Ru1 C11 C10 -9.7(6) 4_655 . . . ?
S1 Ru1 C11 C10 -85.2(6) . . . . ?
S1 Ru1 C11 C12 104.0(3) 4_655 . . . ?
S1 Ru1 C11 C12 28.5(5) . . . . ?
S1 Ru1 C11 C16 -124.0(3) 4_655 . . . ?
S1 Ru1 C11 C16 160.5(3) . . . . ?
S1 Ru1 C12 C11 -163.4(3) . . . . ?
S1 Ru1 C12 C11 -78.3(3) 4_655 . . . ?
S1 Ru1 C12 C13 150.0(3) 4_655 . . . ?
S1 Ru1 C12 C13 65.0(4) . . . . ?
S1 Ru1 C13 C12 -40.0(4) 4_655 . . . ?
S1 Ru1 C13 C12 -122.7(3) . . . . ?
S1 Ru1 C13 C14 105.7(3) . . . . ?
S1 Ru1 C13 C14 -171.6(3) 4_655 . . . ?
S1 Ru1 C14 C13 26.7(9) 4_655 . . . ?
S1 Ru1 C14 C13 -79.1(4) . . . . ?
S1 Ru1 C14 C15 150.1(3) . . . . ?
S1 Ru1 C14 C15 -104.1(8) 4_655 . . . ?
S1 Ru1 C14 C17 143.6(8) 4_655 . . . ?
S1 Ru1 C14 C17 37.8(9) . . . . ?
S1 Ru1 C15 C14 -41.4(4) . . . . ?
S1 Ru1 C15 C14 155.7(3) 4_655 . . . ?
S1 Ru1 C15 C16 22.7(5) 4_655 . . . ?
S1 Ru1 C15 C16 -174.4(3) . . . . ?
S1 Ru1 C16 C11 61.2(3) 4_655 . . . ?
S1 Ru1 C16 C11 -111.4(7) . . . . ?
S1 Ru1 C16 C15 -166.1(3) 4_655 . . . ?
S1 Ru1 C16 C15 21.3(10) . . . . ?
N2 Ru1 S1 Ru1 -107.73(13) . . . 4_655 ?
N2 Ru1 S1 C2 1.3(2) . . . . ?
N2 Ru1 C11 C10 76.3(7) . . . . ?
N2 Ru1 C11 C12 -170.1(3) . . . . ?
N2 Ru1 C11 C16 -38.0(5) . . . . ?
N2 Ru1 C12 C11 114.1(17) . . . . ?
N2 Ru1 C12 C13 -17.6(19) . . . . ?
N2 Ru1 C13 C12 177.3(3) . . . . ?
N2 Ru1 C13 C14 45.7(5) . . . . ?
N2 Ru1 C14 C13 -148.8(3) . . . . ?
N2 Ru1 C14 C15 80.4(4) . . . . ?
N2 Ru1 C14 C17 -31.9(10) . . . . ?
N2 Ru1 C15 C14 -107.3(4) . . . . ?
N2 Ru1 C15 C16 119.7(3) . . . . ?
N2 Ru1 C16 C11 157.6(3) . . . . ?
N2 Ru1 C16 C15 -69.7(4) . . . . ?
N2 N3 C3 C4 179.7(5) . . . . ?
N3 N2 C2 S1 177.5(3) . . . . ?
N3 N2 C2 N1 0.8(8) . . . . ?
N3 C3 C4 C5 -176.5(6) . . . . ?
N3 C3 C4 C9 3.1(9) . . . . ?
C1 N1 C2 S1 -2.3(9) . . . . ?
C1 N1 C2 N2 173.9(6) . . . . ?
C2 N2 N3 C3 175.3(5) . . . . ?
C3 C4 C5 C6 -178.4(6) . . . . ?
C3 C4 C9 C8 179.4(6) . . . . ?
C4 C5 C6 C7 -2.9(12) . . . . ?
C5 C4 C9 C8 -1.0(9) . . . . ?
C5 C6 C7 C8 2.8(12) . . . . ?
C6 C7 C8 C9 -1.8(11) . . . . ?
C7 C8 C9 C4 0.9(10) . . . . ?
C9 C4 C5 C6 1.9(10) . . . . ?
C10 C11 C12 Ru1 125.2(5) . . . . ?
C10 C11 C12 C13 179.2(5) . . . . ?
C10 C11 C16 Ru1 -125.8(5) . . . . ?
C10 C11 C16 C15 -179.2(5) . . . . ?
C11 Ru1 S1 Ru1 61.0(3) . . . 4_655 ?
C11 Ru1 S1 C2 170.0(3) . . . . ?
C11 Ru1 N2 N3 15.9(7) . . . . ?
C11 Ru1 N2 C2 -170.7(3) . . . . ?
C11 Ru1 C12 C13 -131.7(5) . . . . ?
C11 Ru1 C13 C12 29.0(3) . . . . ?
C11 Ru1 C13 C14 -102.7(4) . . . . ?
C11 Ru1 C14 C13 66.4(4) . . . . ?
C11 Ru1 C14 C15 -64.4(4) . . . . ?
C11 Ru1 C14 C17 -176.7(10) . . . . ?
C11 Ru1 C15 C14 104.5(4) . . . . ?
C11 Ru1 C15 C16 -28.6(3) . . . . ?
C11 Ru1 C16 C15 132.7(5) . . . . ?
C11 C12 C13 Ru1 -56.0(5) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 Ru1 S1 Ru1 78.90(18) . . . 4_655 ?
C12 Ru1 S1 C2 -172.1(3) . . . . ?
C12 Ru1 N2 N3 -90.1(18) . . . . ?
C12 Ru1 N2 C2 83.3(17) . . . . ?
C12 Ru1 C11 C10 -113.7(7) . . . . ?
C12 Ru1 C11 C16 132.0(5) . . . . ?
C12 Ru1 C13 C14 -131.7(5) . . . . ?
C12 Ru1 C14 C13 29.9(4) . . . . ?
C12 Ru1 C14 C15 -100.9(4) . . . . ?
C12 Ru1 C14 C17 146.8(10) . . . . ?
C12 Ru1 C15 C14 68.0(4) . . . . ?
C12 Ru1 C15 C16 -65.0(4) . . . . ?
C12 Ru1 C16 C11 -29.1(3) . . . . ?
C12 Ru1 C16 C15 103.6(4) . . . . ?
C12 C11 C16 Ru1 52.1(4) . . . . ?
C12 C11 C16 C15 -1.3(7) . . . . ?
C12 C13 C14 Ru1 -56.6(5) . . . . ?
C12 C13 C14 C15 -3.7(8) . . . . ?
C12 C13 C14 C17 173.6(6) . . . . ?
C13 Ru1 S1 Ru1 113.0(2) . . . 4_655 ?
C13 Ru1 S1 C2 -138.0(3) . . . . ?
C13 Ru1 N2 N3 -105.7(6) . . . . ?
C13 Ru1 N2 C2 67.7(4) . . . . ?
C13 Ru1 C11 C10 -143.7(7) . . . . ?
C13 Ru1 C11 C12 -30.0(4) . . . . ?
C13 Ru1 C11 C16 102.0(4) . . . . ?
C13 Ru1 C12 C11 131.7(5) . . . . ?
C13 Ru1 C14 C15 -130.8(5) . . . . ?
C13 Ru1 C14 C17 116.9(11) . . . . ?
C13 Ru1 C15 C14 29.9(4) . . . . ?
C13 Ru1 C15 C16 -103.1(4) . . . . ?
C13 Ru1 C16 C11 -67.0(4) . . . . ?
C13 Ru1 C16 C15 65.6(4) . . . . ?
C13 C14 C15 Ru1 -52.4(5) . . . . ?
C13 C14 C15 C16 3.8(8) . . . . ?
C13 C14 C17 C18 73.4(14) . . . . ?
C13 C14 C17 C19 -69.4(10) . . . . ?
C14 Ru1 S1 Ru1 149.5(2) . . . 4_655 ?
C14 Ru1 S1 C2 -101.5(3) . . . . ?
C14 Ru1 N2 N3 -79.0(5) . . . . ?
C14 Ru1 N2 C2 94.5(4) . . . . ?
C14 Ru1 C11 C10 179.5(6) . . . . ?
C14 Ru1 C11 C12 -66.8(4) . . . . ?
C14 Ru1 C11 C16 65.2(4) . . . . ?
C14 Ru1 C12 C11 102.5(4) . . . . ?
C14 Ru1 C12 C13 -29.2(3) . . . . ?
C14 Ru1 C13 C12 131.7(5) . . . . ?
C14 Ru1 C15 C16 -133.0(5) . . . . ?
C14 Ru1 C16 C11 -104.0(4) . . . . ?
C14 Ru1 C16 C15 28.7(4) . . . . ?
C14 C15 C16 Ru1 -56.0(5) . . . . ?
C14 C15 C16 C11 -1.3(8) . . . . ?
C15 Ru1 S1 Ru1 173.5(2) . . . 4_655 ?
C15 Ru1 S1 C2 -77.5(3) . . . . ?
C15 Ru1 N2 N3 -42.1(5) . . . . ?
C15 Ru1 N2 C2 131.3(4) . . . . ?
C15 Ru1 C11 C10 143.0(7) . . . . ?
C15 Ru1 C11 C12 -103.3(4) . . . . ?
C15 Ru1 C11 C16 28.7(3) . . . . ?
C15 Ru1 C12 C11 65.3(3) . . . . ?
C15 Ru1 C12 C13 -66.4(4) . . . . ?
C15 Ru1 C13 C12 101.8(4) . . . . ?
C15 Ru1 C13 C14 -29.9(4) . . . . ?
C15 Ru1 C14 C13 130.8(5) . . . . ?
C15 Ru1 C14 C17 -112.3(10) . . . . ?
C15 Ru1 C16 C11 -132.7(5) . . . . ?
C15 C14 C17 C18 -109.3(13) . . . . ?
C15 C14 C17 C19 107.9(9) . . . . ?
C16 Ru1 S1 Ru1 156.4(8) . . . 4_655 ?
C16 Ru1 S1 C2 -94.6(8) . . . . ?
C16 Ru1 N2 N3 -7.6(6) . . . . ?
C16 Ru1 N2 C2 165.8(3) . . . . ?
C16 Ru1 C11 C10 114.3(7) . . . . ?
C16 Ru1 C11 C12 -132.0(5) . . . . ?
C16 Ru1 C12 C11 28.9(3) . . . . ?
C16 Ru1 C12 C13 -102.8(4) . . . . ?
C16 Ru1 C13 C12 65.4(3) . . . . ?
C16 Ru1 C13 C14 -66.3(4) . . . . ?
C16 Ru1 C14 C13 102.4(4) . . . . ?
C16 Ru1 C14 C15 -28.4(3) . . . . ?
C16 Ru1 C14 C17 -140.7(10) . . . . ?
C16 Ru1 C15 C14 133.0(5) . . . . ?
C16 C11 C12 Ru1 -52.7(4) . . . . ?
C16 C11 C12 C13 1.3(8) . . . . ?
C17 C14 C15 Ru1 130.2(6) . . . . ?
C17 C14 C15 C16 -173.7(5) . . . . ?
####################################################################### 
# 
# 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_980124
_database_code_depnum_ccdc_archive 'CCDC 980126'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2012-11-14
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C20 H26 Cl N3 O Ru S, 3(C20 H27 Cl N3 O Ru S), 4(Cl), 2(C H2 Cl2), O'
_chemical_formula_sum            'C82 H111 Cl12 N12 O5 Ru4 S4'
_chemical_formula_weight         2302.75
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.1337(9)
_cell_length_b                   20.1079(19)
_cell_length_c                   20.8773(13)
_cell_angle_alpha                113.651(8)
_cell_angle_beta                 90.091(5)
_cell_angle_gamma                99.696(7)
_cell_volume                     4963.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5111
_cell_measurement_theta_min      2.9267
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.1478
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57057
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   25.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   22.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   -4.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4608  -57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega    5.00   91.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4608   57.0000  -30.0000 172

#__ type_ start__ end____ width___ exp.time_
  5 omega  -32.00   93.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4608   19.0000  120.0000 250

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00  101.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4608  178.0000  -30.0000 116

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00  100.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4608  178.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega    6.00   53.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4608  -38.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   95.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4608   38.0000  120.0000 210

#__ type_ start__ end____ width___ exp.time_
 10 omega  -54.00   88.00   0.5000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4608  -19.0000  -60.0000 284
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0533858000
_diffrn_orient_matrix_UB_12      0.0130775000
_diffrn_orient_matrix_UB_13      -0.0009106000
_diffrn_orient_matrix_UB_21      0.0066523000
_diffrn_orient_matrix_UB_22      0.0129369000
_diffrn_orient_matrix_UB_23      0.0370058000
_diffrn_orient_matrix_UB_31      0.0111775000
_diffrn_orient_matrix_UB_32      -0.0346012000
_diffrn_orient_matrix_UB_33      -0.0036624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11072
_reflns_number_total             17957
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         3.762
_refine_diff_density_min         -2.877
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         17957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.1715
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1360P)²+219.9565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4172
_refine_ls_wR_factor_ref         0.4411
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.91571(13) 0.75819(10) 0.77004(9) 0.0395(4) Uani 1 1 d . . .
Ru2 Ru 0.93748(13) 0.74779(9) 0.40114(9) 0.0369(4) Uani 1 1 d . . .
Ru3 Ru 0.44600(14) 0.74742(10) 0.27574(9) 0.0417(5) Uani 1 1 d . . .
Ru4 Ru 0.41412(13) 0.75834(10) -0.08603(10) 0.0397(4) Uani 1 1 d . . .
Cl1 Cl 0.7759(5) 0.6762(4) 0.7908(3) 0.0561(15) Uani 1 1 d . . .
Cl2 Cl 1.0053(5) 0.6495(3) 0.3115(3) 0.0565(15) Uani 1 1 d . . .
Cl3 Cl 0.5249(5) 0.6569(3) 0.2964(3) 0.0587(15) Uani 1 1 d . . .
Cl4 Cl 0.2763(5) 0.6695(4) -0.1676(3) 0.0613(16) Uani 1 1 d . . .
Cl5 Cl 0.3236(6) 1.0267(4) 0.0577(4) 0.082(2) Uani 1 1 d . . .
Cl6 Cl 0.2813(6) 0.9751(4) 0.3803(5) 0.080(2) Uani 1 1 d . . .
Cl7 Cl 0.7930(6) 1.0109(4) 0.1338(4) 0.082(2) Uani 1 1 d . . .
Cl8 Cl 0.7884(6) 0.9987(4) 0.4143(4) 0.079(2) Uani 1 1 d . . .
Cl9 Cl 0.8053(16) 0.5089(11) 0.0908(13) 0.221(9) Uani 1 1 d . . .
Cl10 Cl 0.9858(16) 0.4582(12) 0.0965(12) 0.240(10) Uani 1 1 d . . .
Cl11 Cl 0.3120(11) 0.5054(9) 0.4151(8) 0.178(7) Uani 1 1 d . . .
Cl12 Cl 0.4947(11) 0.4477(8) 0.3708(9) 0.164(6) Uani 1 1 d . . .
S1 S 0.9763(5) 0.8041(3) 0.8890(3) 0.0513(14) Uani 1 1 d . . .
S2 S 0.9154(5) 0.7940(3) 0.3157(3) 0.0516(14) Uani 1 1 d . . .
S3 S 0.4227(5) 0.7990(3) 0.3975(3) 0.0516(14) Uani 1 1 d . . .
S4 S 0.4695(4) 0.7968(3) -0.1754(3) 0.0470(13) Uani 1 1 d . . .
O1 O 0.5775(14) 0.7441(10) 0.5088(9) 0.067(5) Uani 1 1 d . . .
O2 O 1.2493(14) 0.6506(10) 0.6001(10) 0.068(5) Uani 1 1 d . . .
O3 O 0.7615(14) 0.6612(10) 0.0086(10) 0.069(5) Uani 1 1 d . . .
O4 O 0.0817(14) 0.7487(11) 0.1688(10) 0.071(5) Uani 1 1 d . . .
O5 O 0.7010(14) 1.0049(11) 0.2747(11) 0.077(6) Uani 1 1 d . . .
N1 N 0.9038(15) 0.9096(11) 0.9947(11) 0.057(5) Uani 1 1 d . . .
H1 H 0.8585 0.9374 1.0106 0.068 Uiso 1 1 calc R . .
N2 N 0.8296(15) 0.8783(11) 0.8850(10) 0.055(5) Uani 1 1 d . . .
H2 H 0.7925 0.9115 0.9038 0.066 Uiso 1 1 calc R . .
N3 N 0.8183(14) 0.8376(11) 0.8124(10) 0.050(5) Uani 1 1 d . . .
N4 N 1.0427(16) 0.9073(11) 0.3088(11) 0.056(5) Uani 1 1 d . . .
H4 H 1.1014 0.9370 0.3208 0.067 Uiso 1 1 calc R . .
N5 N 1.0946(15) 0.8633(10) 0.3855(10) 0.052(5) Uani 1 1 d . . .
H5A H 1.1475 0.8985 0.3973 0.062 Uiso 1 1 calc R . .
N6 N 1.0879(14) 0.8143(10) 0.4179(10) 0.045(4) Uani 1 1 d . . .
N7 N 0.5464(16) 0.9139(11) 0.4903(11) 0.058(5) Uani 1 1 d . . .
H7 H 0.6033 0.9457 0.5032 0.070 Uiso 1 1 calc R . .
N8 N 0.5991(15) 0.8697(11) 0.3808(10) 0.053(5) Uani 1 1 d . . .
H8A H 0.6513 0.9056 0.3956 0.063 Uiso 1 1 calc R . .
N9 N 0.5917(15) 0.8179(11) 0.3102(10) 0.050(5) Uani 1 1 d . . .
N10 N 0.4050(15) 0.9032(11) -0.1994(11) 0.056(5) Uani 1 1 d . . .
H10 H 0.3591 0.9302 -0.1958 0.067 Uiso 1 1 calc R . .
N11 N 0.3294(15) 0.8759(10) -0.1138(10) 0.050(5) Uani 1 1 d . . .
H11 H 0.2951 0.9105 -0.1077 0.060 Uiso 1 1 calc R . .
N12 N 0.3106(14) 0.8345(11) -0.0724(10) 0.050(5) Uani 1 1 d . . .
C0AA C 0.9371(17) 0.7547(13) 0.6607(13) 0.049(6) Uani 1 1 d . . .
C1 C 0.9817(19) 0.9109(14) 1.0418(12) 0.057(6) Uani 1 1 d . . .
H1A H 0.9892 0.8612 1.0325 0.085 Uiso 1 1 calc R . .
H1B H 0.9629 0.9344 1.0890 0.085 Uiso 1 1 calc R . .
H1C H 1.0461 0.9379 1.0361 0.085 Uiso 1 1 calc R . .
C1AA C 0.9064(18) 0.6871(13) 0.6575(12) 0.050(6) Uani 1 1 d . . .
H1AA H 0.8417 0.6553 0.6316 0.060 Uiso 1 1 calc R . .
C2 C 0.8977(19) 0.8667(14) 0.9265(13) 0.054(6) Uani 1 1 d . . .
C3 C 0.7475(18) 0.8587(14) 0.7822(13) 0.054(6) Uani 1 1 d . . .
H3 H 0.7199 0.8998 0.8097 0.065 Uiso 1 1 calc R . .
C4 C 0.7111(18) 0.8198(14) 0.7072(13) 0.053(6) Uani 1 1 d . . .
C5 C 0.7125(19) 0.8678(15) 0.6732(13) 0.058(6) Uani 1 1 d . . .
H5 H 0.7431 0.9174 0.6956 0.070 Uiso 1 1 calc R . .
C6 C 0.6654(19) 0.8380(14) 0.6032(13) 0.056(6) Uani 1 1 d . . .
H6 H 0.6663 0.8663 0.5772 0.068 Uiso 1 1 calc R . .
C7 C 0.6203(19) 0.7671(14) 0.5776(13) 0.055(6) Uani 1 1 d . . .
C8 C 0.6229(19) 0.7196(15) 0.6059(13) 0.057(6) Uani 1 1 d . . .
H8 H 0.5981 0.6692 0.5817 0.068 Uiso 1 1 calc R . .
C9 C 0.6670(18) 0.7513(14) 0.6775(13) 0.054(6) Uani 1 1 d . . .
H9 H 0.6636 0.7219 0.7025 0.065 Uiso 1 1 calc R . .
C10 C 0.503(2) 0.6745(18) 0.4825(17) 0.088(10) Uani 1 1 d . . .
H10A H 0.5134 0.6457 0.4345 0.132 Uiso 1 1 calc R . .
H10B H 0.4336 0.6848 0.4854 0.132 Uiso 1 1 calc R . .
H10C H 0.5119 0.6474 0.5102 0.132 Uiso 1 1 calc R . .
C11 C 1.007(2) 0.8873(14) 0.7146(14) 0.061(7) Uani 1 1 d . . .
H11A H 0.9393 0.8971 0.7100 0.092 Uiso 1 1 calc R . .
H11B H 1.0475 0.8939 0.6784 0.092 Uiso 1 1 calc R . .
H11C H 1.0407 0.9209 0.7596 0.092 Uiso 1 1 calc R . .
C12 C 1.0000(17) 0.8144(13) 0.7082(12) 0.050(6) Uani 1 1 d . . .
C15 C 0.9765(18) 0.6631(13) 0.6936(13) 0.052(6) Uani 1 1 d . . .
C16 C 0.959(2) 0.5850(14) 0.6813(14) 0.060(6) Uani 1 1 d . . .
H16 H 0.8841 0.5696 0.6819 0.072 Uiso 1 1 calc R . .
C17 C 0.988(2) 0.5388(17) 0.6093(15) 0.082(9) Uani 1 1 d . . .
H17A H 1.0045 0.5691 0.5836 0.123 Uiso 1 1 calc R . .
H17B H 0.9317 0.4993 0.5847 0.123 Uiso 1 1 calc R . .
H17C H 1.0479 0.5186 0.6137 0.123 Uiso 1 1 calc R . .
C18 C 1.012(2) 0.5686(16) 0.7375(16) 0.076(8) Uani 1 1 d . . .
H18A H 1.0841 0.5904 0.7442 0.114 Uiso 1 1 calc R . .
H18B H 1.0047 0.5161 0.7226 0.114 Uiso 1 1 calc R . .
H18C H 0.9801 0.5889 0.7808 0.114 Uiso 1 1 calc R . .
C19 C 1.0570(18) 0.7175(13) 0.7348(13) 0.054(6) Uani 1 1 d . . .
H19 H 1.0969 0.7060 0.7675 0.065 Uiso 1 1 calc R . .
C20 C 1.0720(18) 0.7911(13) 0.7442(12) 0.049(6) Uani 1 1 d . . .
H20 H 1.1226 0.8281 0.7811 0.059 Uiso 1 1 calc R . .
C21 C 0.975(2) 0.9142(13) 0.2609(14) 0.058(6) Uani 1 1 d . . .
H21A H 0.9610 0.8689 0.2196 0.088 Uiso 1 1 calc R . .
H21B H 1.0063 0.9537 0.2485 0.088 Uiso 1 1 calc R . .
H21C H 0.9114 0.9249 0.2818 0.088 Uiso 1 1 calc R . .
C22 C 1.0237(18) 0.8588(13) 0.3370(12) 0.050(5) Uani 1 1 d . . .
C23 C 1.1664(18) 0.8251(13) 0.4583(12) 0.051(6) Uani 1 1 d . . .
H23 H 1.2183 0.8656 0.4655 0.061 Uiso 1 1 calc R . .
C24 C 1.1813(18) 0.7768(13) 0.4955(13) 0.051(6) Uani 1 1 d . . .
C25 C 1.1631(19) 0.7024(14) 0.4633(13) 0.055(6) Uani 1 1 d . . .
H25 H 1.1389 0.6779 0.4163 0.066 Uiso 1 1 calc R . .
C26 C 1.1830(19) 0.6620(15) 0.5050(14) 0.059(6) Uani 1 1 d . . .
H26 H 1.1623 0.6109 0.4869 0.070 Uiso 1 1 calc R . .
C27 C 1.2316(19) 0.6989(15) 0.5700(14) 0.058(6) Uani 1 1 d . . .
C28 C 1.2547(19) 0.7754(14) 0.6005(14) 0.056(6) Uani 1 1 d . . .
H28 H 1.2840 0.8017 0.6462 0.067 Uiso 1 1 calc R . .
C29 C 1.2322(19) 0.8091(14) 0.5601(13) 0.056(6) Uani 1 1 d . . .
H29 H 1.2537 0.8601 0.5782 0.067 Uiso 1 1 calc R . .
C30 C 1.316(2) 0.6872(17) 0.6644(13) 0.071(8) Uani 1 1 d . . .
H30A H 1.3784 0.7137 0.6562 0.107 Uiso 1 1 calc R . .
H30B H 1.3315 0.6511 0.6802 0.107 Uiso 1 1 calc R . .
H30C H 1.2805 0.7212 0.6996 0.107 Uiso 1 1 calc R . .
C31 C 0.921(2) 0.9058(14) 0.5328(15) 0.069(7) Uani 1 1 d . . .
H31A H 0.9930 0.9160 0.5261 0.104 Uiso 1 1 calc R . .
H31B H 0.9116 0.9217 0.5820 0.104 Uiso 1 1 calc R . .
H31C H 0.8834 0.9319 0.5139 0.104 Uiso 1 1 calc R . .
C32 C 0.8784(18) 0.8206(13) 0.4942(12) 0.051(6) Uani 1 1 d . . .
C33 C 0.7994(18) 0.7906(13) 0.4467(12) 0.052(6) Uani 1 1 d . . .
H33 H 0.7602 0.8209 0.4378 0.062 Uiso 1 1 calc R . .
C34 C 0.7729(19) 0.7121(14) 0.4083(13) 0.054(6) Uani 1 1 d . . .
H34 H 0.7199 0.6922 0.3727 0.065 Uiso 1 1 calc R . .
C35 C 0.8256(18) 0.6657(13) 0.4240(12) 0.049(5) Uani 1 1 d . . .
C36 C 0.9119(18) 0.6955(14) 0.4793(13) 0.053(6) Uani 1 1 d . . .
H36 H 0.9494 0.6647 0.4887 0.064 Uiso 1 1 calc R . .
C37 C 0.9355(18) 0.7748(13) 0.5181(13) 0.053(6) Uani 1 1 d . . .
H37 H 0.9841 0.7967 0.5565 0.063 Uiso 1 1 calc R . .
C38 C 0.803(2) 0.5824(14) 0.3877(14) 0.060(6) Uani 1 1 d . . .
H38 H 0.8687 0.5657 0.3747 0.071 Uiso 1 1 calc R . .
C39 C 0.759(3) 0.5523(19) 0.4393(19) 0.096(11) Uani 1 1 d . . .
H39A H 0.8150 0.5505 0.4680 0.143 Uiso 1 1 calc R . .
H39B H 0.7199 0.5034 0.4144 0.143 Uiso 1 1 calc R . .
H39C H 0.7152 0.5838 0.4684 0.143 Uiso 1 1 calc R . .
C40 C 0.737(2) 0.5560(17) 0.3262(17) 0.083(9) Uani 1 1 d . . .
H40A H 0.6685 0.5641 0.3381 0.124 Uiso 1 1 calc R . .
H40B H 0.7359 0.5041 0.3006 0.124 Uiso 1 1 calc R . .
H40C H 0.7625 0.5818 0.2977 0.124 Uiso 1 1 calc R . .
C41 C 0.4728(19) 0.9153(14) 0.5412(13) 0.060(7) Uani 1 1 d . . .
H41A H 0.4116 0.9296 0.5295 0.090 Uiso 1 1 calc R . .
H41B H 0.5025 0.9502 0.5868 0.090 Uiso 1 1 calc R . .
H41C H 0.4550 0.8671 0.5414 0.090 Uiso 1 1 calc R . .
C42 C 0.5301(17) 0.8652(13) 0.4239(13) 0.048(5) Uani 1 1 d . . .
C43 C 0.6696(19) 0.8299(14) 0.2747(13) 0.056(6) Uani 1 1 d . . .
H43 H 0.7186 0.8728 0.2970 0.067 Uiso 1 1 calc R . .
C44 C 0.6862(17) 0.7812(14) 0.2026(13) 0.051(6) Uani 1 1 d . . .
C45 C 0.6687(19) 0.7070(14) 0.1743(13) 0.056(6) Uani 1 1 d . . .
H45 H 0.6378 0.6820 0.2004 0.067 Uiso 1 1 calc R . .
C46 C 0.694(2) 0.6680(16) 0.1097(15) 0.065(7) Uani 1 1 d . . .
H46 H 0.6838 0.6167 0.0920 0.079 Uiso 1 1 calc R . .
C47 C 0.736(2) 0.7036(16) 0.0701(15) 0.062(7) Uani 1 1 d . . .
C48 C 0.7526(19) 0.7797(14) 0.0955(13) 0.057(6) Uani 1 1 d . . .
H48 H 0.7802 0.8029 0.0671 0.068 Uiso 1 1 calc R . .
C49 C 0.7288(19) 0.8216(15) 0.1622(14) 0.061(7) Uani 1 1 d . . .
H49 H 0.7395 0.8729 0.1801 0.073 Uiso 1 1 calc R . .
C50 C 0.827(2) 0.6926(18) -0.0338(16) 0.082(9) Uani 1 1 d . . .
H50A H 0.8706 0.6588 -0.0595 0.122 Uiso 1 1 calc R . .
H50B H 0.8688 0.7387 -0.0034 0.122 Uiso 1 1 calc R . .
H50C H 0.7833 0.7006 -0.0660 0.122 Uiso 1 1 calc R . .
C51 C 0.429(2) 0.8889(15) 0.2315(15) 0.068(7) Uani 1 1 d . . .
H51A H 0.4504 0.9175 0.2803 0.102 Uiso 1 1 calc R . .
H51B H 0.3722 0.9064 0.2184 0.102 Uiso 1 1 calc R . .
H51C H 0.4861 0.8939 0.2039 0.102 Uiso 1 1 calc R . .
C52 C 0.3954(19) 0.8070(14) 0.2182(13) 0.054(6) Uani 1 1 d . . .
C53 C 0.3122(18) 0.7914(14) 0.2557(14) 0.057(6) Uani 1 1 d . . .
H53 H 0.2806 0.8282 0.2872 0.069 Uiso 1 1 calc R . .
C54 C 0.2786(19) 0.7128(14) 0.2418(14) 0.059(6) Uani 1 1 d . . .
H54 H 0.2211 0.6994 0.2629 0.070 Uiso 1 1 calc R . .
C55 C 0.3291(19) 0.6581(14) 0.1986(14) 0.057(6) Uani 1 1 d . . .
C56 C 0.4134(19) 0.6808(15) 0.1645(14) 0.060(7) Uani 1 1 d . . .
H56 H 0.4531 0.6469 0.1374 0.072 Uiso 1 1 calc R . .
C57 C 0.4361(16) 0.7540(12) 0.1719(11) 0.043(5) Uani 1 1 d . . .
H57 H 0.5016 0.7691 0.1548 0.051 Uiso 1 1 calc R . .
C58 C 0.301(2) 0.5790(15) 0.1857(15) 0.064(7) Uani 1 1 d . . .
H58 H 0.3676 0.5630 0.1859 0.077 Uiso 1 1 calc R . .
C59 C 0.248(3) 0.5309(18) 0.1102(18) 0.099(11) Uani 1 1 d . . .
H59A H 0.2192 0.5616 0.0928 0.148 Uiso 1 1 calc R . .
H59B H 0.1947 0.4929 0.1118 0.148 Uiso 1 1 calc R . .
H59C H 0.2992 0.5087 0.0798 0.148 Uiso 1 1 calc R . .
C60 C 0.247(2) 0.5639(18) 0.2406(18) 0.089(10) Uani 1 1 d . . .
H60A H 0.2755 0.6009 0.2856 0.133 Uiso 1 1 calc R . .
H60B H 0.2550 0.5161 0.2375 0.133 Uiso 1 1 calc R . .
H60C H 0.1747 0.5646 0.2348 0.133 Uiso 1 1 calc R . .
C61 C 0.482(2) 0.9045(15) -0.2448(14) 0.065(7) Uani 1 1 d . . .
H61A H 0.4826 0.8551 -0.2781 0.098 Uiso 1 1 calc R . .
H61B H 0.5478 0.9254 -0.2184 0.098 Uiso 1 1 calc R . .
H61C H 0.4679 0.9340 -0.2691 0.098 Uiso 1 1 calc R . .
C62 C 0.3970(17) 0.8630(12) -0.1607(12) 0.044(5) Uani 1 1 d . . .
C63 C 0.2414(18) 0.8548(14) -0.0287(13) 0.054(6) Uani 1 1 d . . .
H63 H 0.2105 0.8931 -0.0287 0.064 Uiso 1 1 calc R . .
C64 C 0.2075(18) 0.8228(14) 0.0206(13) 0.054(6) Uani 1 1 d . . .
C65 C 0.1633(18) 0.7522(14) -0.0001(13) 0.054(6) Uani 1 1 d . . .
H65 H 0.1627 0.7218 -0.0474 0.064 Uiso 1 1 calc R . .
C66 C 0.116(2) 0.7184(16) 0.0453(14) 0.062(7) Uani 1 1 d . . .
H66 H 0.0837 0.6692 0.0300 0.074 Uiso 1 1 calc R . .
C67 C 0.1249(19) 0.7691(14) 0.1134(14) 0.054(6) Uani 1 1 d . . .
C68 C 0.170(2) 0.8405(16) 0.1392(15) 0.063(7) Uani 1 1 d . . .
H68 H 0.1748 0.8701 0.1870 0.076 Uiso 1 1 calc R . .
C69 C 0.210(2) 0.8688(15) 0.0913(14) 0.060(6) Uani 1 1 d . . .
H69 H 0.2389 0.9187 0.1069 0.072 Uiso 1 1 calc R . .
C70 C 0.013(3) 0.6777(17) 0.1406(17) 0.084(9) Uani 1 1 d . . .
H70A H 0.0416 0.6446 0.1003 0.126 Uiso 1 1 calc R . .
H70B H -0.0534 0.6833 0.1271 0.126 Uiso 1 1 calc R . .
H70C H 0.0067 0.6579 0.1756 0.126 Uiso 1 1 calc R . .
C71 C 0.513(2) 0.9056(15) 0.0598(15) 0.070(8) Uani 1 1 d . . .
H71A H 0.5420 0.9348 0.0352 0.105 Uiso 1 1 calc R . .
H71B H 0.5559 0.9179 0.1015 0.105 Uiso 1 1 calc R . .
H71C H 0.4447 0.9156 0.0723 0.105 Uiso 1 1 calc R . .
C72 C 0.5050(18) 0.8273(14) 0.0146(13) 0.055(6) Uani 1 1 d . . .
C73 C 0.4205(18) 0.7739(14) 0.0265(13) 0.051(6) Uani 1 1 d . . .
H73 H 0.3758 0.7908 0.0615 0.061 Uiso 1 1 calc R . .
C74 C 0.4102(18) 0.6992(13) -0.0156(12) 0.050(6) Uani 1 1 d . . .
H74 H 0.3565 0.6669 -0.0085 0.060 Uiso 1 1 calc R . .
C75 C 0.496(2) 0.5495(16) -0.0714(16) 0.074(8) Uani 1 1 d . . .
H75A H 0.5003 0.4994 -0.1007 0.111 Uiso 1 1 calc R . .
H75B H 0.4476 0.5503 -0.0367 0.111 Uiso 1 1 calc R . .
H75C H 0.5627 0.5760 -0.0486 0.111 Uiso 1 1 calc R . .
C76 C 0.5600(18) 0.7234(14) -0.0796(13) 0.054(6) Uani 1 1 d . . .
H76 H 0.6050 0.7082 -0.1148 0.065 Uiso 1 1 calc R . .
C77 C 0.5692(18) 0.7987(13) -0.0353(12) 0.050(6) Uani 1 1 d . . .
H77 H 0.6240 0.8313 -0.0409 0.060 Uiso 1 1 calc R . .
C78 C 0.4578(19) 0.5869(13) -0.1173(13) 0.055(6) Uani 1 1 d . . .
H78 H 0.3825 0.5710 -0.1260 0.066 Uiso 1 1 calc R . .
C79 C 0.502(2) 0.5673(16) -0.1866(16) 0.079(9) Uani 1 1 d . . .
H79A H 0.5756 0.5824 -0.1800 0.118 Uiso 1 1 calc R . .
H79B H 0.4733 0.5919 -0.2115 0.118 Uiso 1 1 calc R . .
H79C H 0.4843 0.5148 -0.2132 0.118 Uiso 1 1 calc R . .
C80 C 0.4786(18) 0.6684(13) -0.0703(13) 0.051(6) Uani 1 1 d . . .
C81 C 0.882(4) 0.493(3) 0.138(3) 0.16(2) Uani 1 1 d . . .
H81A H 0.8439 0.4577 0.1545 0.188 Uiso 1 1 calc R . .
H81B H 0.9070 0.5382 0.1786 0.188 Uiso 1 1 calc R . .
C82 C 0.388(3) 0.484(2) 0.350(2) 0.117(14) Uani 1 1 d . . .
H82A H 0.4144 0.5271 0.3419 0.141 Uiso 1 1 calc R . .
H82B H 0.3484 0.4469 0.3082 0.141 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.416(6) . ?
Ru1 S1 2.358(6) . ?
Ru1 N3 2.128(19) . ?
Ru1 C0AA 2.27(2) . ?
Ru1 C1AA 2.20(2) . ?
Ru1 C12 2.22(2) . ?
Ru1 C15 2.22(2) . ?
Ru1 C19 2.17(2) . ?
Ru1 C20 2.18(2) . ?
Ru2 Cl2 2.415(6) . ?
Ru2 S2 2.356(6) . ?
Ru2 N6 2.132(18) . ?
Ru2 C32 2.15(2) . ?
Ru2 C33 2.19(2) . ?
Ru2 C34 2.19(2) . ?
Ru2 C35 2.22(2) . ?
Ru2 C36 2.27(2) . ?
Ru2 C37 2.28(2) . ?
Ru3 Cl3 2.415(6) . ?
Ru3 S3 2.372(7) . ?
Ru3 N9 2.110(19) . ?
Ru3 C52 2.18(2) . ?
Ru3 C53 2.20(2) . ?
Ru3 C54 2.21(2) . ?
Ru3 C55 2.22(2) . ?
Ru3 C56 2.16(3) . ?
Ru3 C57 2.23(2) . ?
Ru4 Cl4 2.414(6) . ?
Ru4 S4 2.362(6) . ?
Ru4 N12 2.151(18) . ?
Ru4 C72 2.20(2) . ?
Ru4 C73 2.24(2) . ?
Ru4 C74 2.23(2) . ?
Ru4 C76 2.17(2) . ?
Ru4 C77 2.16(2) . ?
Ru4 C80 2.26(2) . ?
Cl9 C81 1.56(5) . ?
Cl10 C81 1.72(5) . ?
Cl11 C82 1.64(4) . ?
Cl12 C82 1.80(4) . ?
S1 C2 1.71(2) . ?
S2 C22 1.68(2) . ?
S3 C42 1.69(2) . ?
S4 C62 1.69(2) . ?
O1 C7 1.40(3) . ?
O1 C10 1.46(3) . ?
O2 C27 1.40(3) . ?
O2 C30 1.45(3) . ?
O3 C47 1.31(3) . ?
O3 C50 1.48(3) . ?
O4 C67 1.46(3) . ?
O4 C70 1.44(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.41(3) . ?
N1 C2 1.33(3) . ?
N2 H2 0.8600 . ?
N2 N3 1.40(3) . ?
N2 C2 1.35(3) . ?
N3 C3 1.34(3) . ?
N4 H4 0.8600 . ?
N4 C21 1.40(3) . ?
N4 C22 1.32(3) . ?
N5 H5A 0.8600 . ?
N5 N6 1.39(2) . ?
N5 C22 1.34(3) . ?
N6 C23 1.26(3) . ?
N7 H7 0.8600 . ?
N7 C41 1.43(3) . ?
N7 C42 1.33(3) . ?
N8 H8A 0.8600 . ?
N8 N9 1.41(3) . ?
N8 C42 1.30(3) . ?
N9 C43 1.31(3) . ?
N10 H10 0.8600 . ?
N10 C61 1.39(3) . ?
N10 C62 1.35(3) . ?
N11 H11 0.8600 . ?
N11 N12 1.42(2) . ?
N11 C62 1.30(3) . ?
N12 C63 1.29(3) . ?
C0AA C1AA 1.33(3) . ?
C0AA C12 1.35(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1AA H1AA 0.9800 . ?
C1AA C15 1.45(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.48(3) . ?
C4 C5 1.41(3) . ?
C4 C9 1.29(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.43(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.33(3) . ?
C7 C8 1.32(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.44(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.40(3) . ?
C12 C20 1.45(3) . ?
C15 C16 1.46(3) . ?
C15 C19 1.38(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.51(4) . ?
C16 C18 1.54(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.39(3) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.50(3) . ?
C24 C25 1.35(3) . ?
C24 C29 1.36(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.46(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.35(3) . ?
C27 C28 1.39(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.33(3) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.57(3) . ?
C32 C33 1.31(3) . ?
C32 C37 1.50(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.43(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.39(3) . ?
C35 C36 1.48(3) . ?
C35 C38 1.51(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.45(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9800 . ?
C38 C39 1.50(4) . ?
C38 C40 1.40(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.47(3) . ?
C44 C45 1.34(3) . ?
C44 C49 1.44(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.34(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.36(4) . ?
C47 C48 1.38(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.38(3) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.54(4) . ?
C52 C53 1.41(3) . ?
C52 C57 1.31(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.47(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.38(3) . ?
C55 C56 1.43(4) . ?
C55 C58 1.48(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.40(3) . ?
C57 H57 0.9800 . ?
C58 H58 0.9800 . ?
C58 C59 1.56(4) . ?
C58 C60 1.46(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C64 1.45(3) . ?
C64 C65 1.33(3) . ?
C64 C69 1.39(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.46(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.37(4) . ?
C67 C68 1.34(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.40(4) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C72 1.46(3) . ?
C72 C73 1.50(3) . ?
C72 C77 1.35(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.39(3) . ?
C74 H74 0.9300 . ?
C74 C80 1.45(3) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C75 C78 1.56(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.41(3) . ?
C76 C80 1.48(3) . ?
C77 H77 0.9300 . ?
C78 H78 0.9800 . ?
C78 C79 1.48(4) . ?
C78 C80 1.51(3) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 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
S1 Ru1 Cl1 89.1(2) . . ?
N3 Ru1 Cl1 83.9(6) . . ?
N3 Ru1 S1 81.7(5) . . ?
N3 Ru1 C0AA 103.1(8) . . ?
N3 Ru1 C1AA 121.9(8) . . ?
N3 Ru1 C12 94.7(8) . . ?
N3 Ru1 C15 159.5(8) . . ?
N3 Ru1 C19 157.3(9) . . ?
N3 Ru1 C20 120.4(8) . . ?
C0AA Ru1 Cl1 121.1(6) . . ?
C0AA Ru1 S1 149.6(6) . . ?
C1AA Ru1 Cl1 92.4(7) . . ?
C1AA Ru1 S1 156.3(6) . . ?
C1AA Ru1 C0AA 34.5(8) . . ?
C1AA Ru1 C12 67.0(9) . . ?
C1AA Ru1 C15 38.3(8) . . ?
C12 Ru1 Cl1 154.9(6) . . ?
C12 Ru1 S1 115.6(6) . . ?
C12 Ru1 C0AA 34.8(8) . . ?
C15 Ru1 Cl1 91.1(7) . . ?
C15 Ru1 S1 118.1(6) . . ?
C15 Ru1 C0AA 62.8(9) . . ?
C15 Ru1 C12 81.5(9) . . ?
C19 Ru1 Cl1 118.1(7) . . ?
C19 Ru1 S1 92.3(7) . . ?
C19 Ru1 C0AA 71.6(9) . . ?
C19 Ru1 C1AA 66.3(9) . . ?
C19 Ru1 C12 68.1(9) . . ?
C19 Ru1 C15 36.7(8) . . ?
C19 Ru1 C20 37.3(9) . . ?
C20 Ru1 Cl1 155.2(6) . . ?
C20 Ru1 S1 89.6(6) . . ?
C20 Ru1 C0AA 61.8(8) . . ?
C20 Ru1 C1AA 79.2(9) . . ?
C20 Ru1 C12 38.5(8) . . ?
C20 Ru1 C15 67.9(9) . . ?
S2 Ru2 Cl2 87.0(2) . . ?
N6 Ru2 Cl2 87.7(6) . . ?
N6 Ru2 S2 82.7(5) . . ?
N6 Ru2 C32 95.8(8) . . ?
N6 Ru2 C33 123.9(8) . . ?
N6 Ru2 C34 162.0(9) . . ?
N6 Ru2 C35 149.7(7) . . ?
N6 Ru2 C36 111.9(7) . . ?
N6 Ru2 C37 90.5(8) . . ?
C32 Ru2 Cl2 167.2(7) . . ?
C32 Ru2 S2 105.6(7) . . ?
C32 Ru2 C33 35.2(8) . . ?
C32 Ru2 C34 67.0(9) . . ?
C32 Ru2 C35 80.3(9) . . ?
C32 Ru2 C36 69.6(9) . . ?
C32 Ru2 C37 39.5(8) . . ?
C33 Ru2 Cl2 146.9(6) . . ?
C33 Ru2 S2 87.7(7) . . ?
C33 Ru2 C35 67.4(9) . . ?
C33 Ru2 C36 80.4(9) . . ?
C33 Ru2 C37 66.9(8) . . ?
C34 Ru2 Cl2 110.3(7) . . ?
C34 Ru2 S2 96.5(7) . . ?
C34 Ru2 C33 38.2(9) . . ?
C34 Ru2 C35 36.7(8) . . ?
C34 Ru2 C36 68.2(9) . . ?
C34 Ru2 C37 79.5(9) . . ?
C35 Ru2 Cl2 90.5(6) . . ?
C35 Ru2 S2 127.4(6) . . ?
C35 Ru2 C36 38.5(8) . . ?
C35 Ru2 C37 67.3(9) . . ?
C36 Ru2 Cl2 97.6(7) . . ?
C36 Ru2 S2 164.7(6) . . ?
C36 Ru2 C37 37.1(8) . . ?
C37 Ru2 Cl2 128.3(6) . . ?
C37 Ru2 S2 143.8(6) . . ?
S3 Ru3 Cl3 87.1(2) . . ?
N9 Ru3 Cl3 86.3(5) . . ?
N9 Ru3 S3 81.9(6) . . ?
N9 Ru3 C52 94.1(8) . . ?
N9 Ru3 C53 119.5(8) . . ?
N9 Ru3 C54 158.5(8) . . ?
N9 Ru3 C55 155.5(9) . . ?
N9 Ru3 C56 118.0(9) . . ?
N9 Ru3 C57 95.3(8) . . ?
C52 Ru3 Cl3 158.1(7) . . ?
C52 Ru3 S3 114.6(7) . . ?
C52 Ru3 C53 37.6(9) . . ?
C52 Ru3 C54 67.5(9) . . ?
C52 Ru3 C55 80.3(9) . . ?
C52 Ru3 C57 34.6(8) . . ?
C53 Ru3 Cl3 153.3(7) . . ?
C53 Ru3 S3 89.8(7) . . ?
C53 Ru3 C54 39.0(9) . . ?
C53 Ru3 C55 69.1(9) . . ?
C53 Ru3 C57 64.8(9) . . ?
C54 Ru3 Cl3 115.0(7) . . ?
C54 Ru3 S3 95.4(7) . . ?
C54 Ru3 C55 36.4(9) . . ?
C54 Ru3 C57 76.1(9) . . ?
C55 Ru3 Cl3 90.4(7) . . ?
C55 Ru3 S3 122.2(7) . . ?
C55 Ru3 C57 66.6(9) . . ?
C56 Ru3 Cl3 94.0(7) . . ?
C56 Ru3 S3 160.1(7) . . ?
C56 Ru3 C52 66.6(10) . . ?
C56 Ru3 C53 80.4(10) . . ?
C56 Ru3 C54 66.2(10) . . ?
C56 Ru3 C55 38.0(10) . . ?
C56 Ru3 C57 37.0(9) . . ?
C57 Ru3 Cl3 123.5(6) . . ?
C57 Ru3 S3 149.1(6) . . ?
S4 Ru4 Cl4 88.8(2) . . ?
N12 Ru4 Cl4 84.0(5) . . ?
N12 Ru4 S4 82.0(5) . . ?
N12 Ru4 C72 94.1(8) . . ?
N12 Ru4 C73 94.6(8) . . ?
N12 Ru4 C74 119.4(8) . . ?
N12 Ru4 C76 157.1(8) . . ?
N12 Ru4 C77 119.7(8) . . ?
N12 Ru4 C80 156.6(8) . . ?
C72 Ru4 Cl4 159.1(7) . . ?
C72 Ru4 S4 111.6(7) . . ?
C72 Ru4 C73 39.5(9) . . ?
C72 Ru4 C74 68.3(9) . . ?
C72 Ru4 C80 81.9(9) . . ?
C73 Ru4 Cl4 119.8(6) . . ?
C73 Ru4 S4 150.9(6) . . ?
C73 Ru4 C80 67.7(9) . . ?
C74 Ru4 Cl4 94.5(6) . . ?
C74 Ru4 S4 158.5(6) . . ?
C74 Ru4 C73 36.1(8) . . ?
C74 Ru4 C80 37.9(8) . . ?
C76 Ru4 Cl4 118.0(7) . . ?
C76 Ru4 S4 91.4(7) . . ?
C76 Ru4 C72 67.9(9) . . ?
C76 Ru4 C73 80.5(9) . . ?
C76 Ru4 C74 68.3(9) . . ?
C76 Ru4 C80 38.9(9) . . ?
C77 Ru4 Cl4 155.7(7) . . ?
C77 Ru4 S4 89.4(6) . . ?
C77 Ru4 C72 35.9(9) . . ?
C77 Ru4 C73 67.1(9) . . ?
C77 Ru4 C74 78.9(9) . . ?
C77 Ru4 C76 37.9(9) . . ?
C77 Ru4 C80 68.7(9) . . ?
C80 Ru4 Cl4 91.6(6) . . ?
C80 Ru4 S4 121.0(6) . . ?
C2 S1 Ru1 100.5(8) . . ?
C22 S2 Ru2 98.9(8) . . ?
C42 S3 Ru3 98.3(9) . . ?
C62 S4 Ru4 99.0(8) . . ?
C7 O1 C10 115(2) . . ?
C27 O2 C30 113(2) . . ?
C47 O3 C50 121(2) . . ?
C70 O4 C67 112(2) . . ?
C1 N1 H1 118.9 . . ?
C2 N1 H1 118.9 . . ?
C2 N1 C1 122(2) . . ?
N3 N2 H2 119.2 . . ?
C2 N2 H2 119.2 . . ?
C2 N2 N3 121.7(19) . . ?
N2 N3 Ru1 116.6(13) . . ?
C3 N3 Ru1 132.1(17) . . ?
C3 N3 N2 111.3(19) . . ?
C21 N4 H4 117.3 . . ?
C22 N4 H4 117.3 . . ?
C22 N4 C21 125(2) . . ?
N6 N5 H5A 118.0 . . ?
C22 N5 H5A 118.0 . . ?
C22 N5 N6 124.0(19) . . ?
N5 N6 Ru2 112.5(13) . . ?
C23 N6 Ru2 132.8(16) . . ?
C23 N6 N5 113.9(19) . . ?
C41 N7 H7 118.8 . . ?
C42 N7 H7 118.8 . . ?
C42 N7 C41 122(2) . . ?
N9 N8 H8A 118.8 . . ?
C42 N8 H8A 118.8 . . ?
C42 N8 N9 122(2) . . ?
N8 N9 Ru3 114.2(14) . . ?
C43 N9 Ru3 130.5(17) . . ?
C43 N9 N8 114.2(19) . . ?
C61 N10 H10 117.5 . . ?
C62 N10 H10 117.5 . . ?
C62 N10 C61 125(2) . . ?
N12 N11 H11 119.0 . . ?
C62 N11 H11 119.0 . . ?
C62 N11 N12 121.9(18) . . ?
N11 N12 Ru4 114.3(14) . . ?
C63 N12 Ru4 131.8(16) . . ?
C63 N12 N11 113.6(19) . . ?
C1AA C0AA Ru1 69.5(14) . . ?
C1AA C0AA C12 132(2) . . ?
C12 C0AA Ru1 70.3(14) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ru1 C1AA H1AA 122.5 . . ?
C0AA C1AA Ru1 76.0(15) . . ?
C0AA C1AA H1AA 122.5 . . ?
C0AA C1AA C15 115(2) . . ?
C15 C1AA Ru1 71.6(14) . . ?
C15 C1AA H1AA 122.5 . . ?
N1 C2 S1 123.8(18) . . ?
N1 C2 N2 117(2) . . ?
N2 C2 S1 119.3(18) . . ?
N3 C3 H3 118.5 . . ?
N3 C3 C4 123(2) . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 113(2) . . ?
C9 C4 C3 125(2) . . ?
C9 C4 C5 122(2) . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118(2) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 122.2 . . ?
C7 C6 C5 116(2) . . ?
C7 C6 H6 122.2 . . ?
C6 C7 O1 111(2) . . ?
C8 C7 O1 121(2) . . ?
C8 C7 C6 128(2) . . ?
C7 C8 H8 122.5 . . ?
C7 C8 C9 115(2) . . ?
C9 C8 H8 122.5 . . ?
C4 C9 C8 121(2) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C0AA C12 Ru1 74.8(15) . . ?
C0AA C12 C11 126(2) . . ?
C0AA C12 C20 110(2) . . ?
C11 C12 Ru1 129.9(19) . . ?
C11 C12 C20 124(2) . . ?
C20 C12 Ru1 69.4(13) . . ?
C1AA C15 Ru1 70.1(14) . . ?
C1AA C15 C16 118(2) . . ?
C16 C15 Ru1 131.8(19) . . ?
C19 C15 Ru1 69.7(14) . . ?
C19 C15 C1AA 115(2) . . ?
C19 C15 C16 127(2) . . ?
C15 C16 H16 106.8 . . ?
C15 C16 C17 111(2) . . ?
C15 C16 C18 115(2) . . ?
C17 C16 H16 106.8 . . ?
C17 C16 C18 111(2) . . ?
C18 C16 H16 106.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Ru1 C19 H19 116.8 . . ?
C15 C19 Ru1 73.6(14) . . ?
C15 C19 H19 116.8 . . ?
C15 C19 C20 125(2) . . ?
C20 C19 Ru1 72.1(14) . . ?
C20 C19 H19 116.8 . . ?
Ru1 C20 H20 119.9 . . ?
C12 C20 Ru1 72.0(13) . . ?
C12 C20 H20 119.9 . . ?
C19 C20 Ru1 70.6(14) . . ?
C19 C20 C12 119(2) . . ?
C19 C20 H20 119.9 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 S2 123.1(18) . . ?
N4 C22 N5 117(2) . . ?
N5 C22 S2 119.8(17) . . ?
N6 C23 H23 117.9 . . ?
N6 C23 C24 124(2) . . ?
C24 C23 H23 117.9 . . ?
C25 C24 C23 123(2) . . ?
C25 C24 C29 118(2) . . ?
C29 C24 C23 118(2) . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117(2) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 120(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 O2 112(2) . . ?
C26 C27 C28 121(2) . . ?
C28 C27 O2 127(2) . . ?
C27 C28 H28 122.1 . . ?
C29 C28 C27 116(2) . . ?
C29 C28 H28 122.1 . . ?
C24 C29 H29 116.5 . . ?
C28 C29 C24 127(3) . . ?
C28 C29 H29 116.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 Ru2 124.7(17) . . ?
C33 C32 Ru2 74.1(15) . . ?
C33 C32 C31 125(2) . . ?
C33 C32 C37 122(2) . . ?
C37 C32 Ru2 74.9(14) . . ?
C37 C32 C31 113(2) . . ?
Ru2 C33 H33 132.4 . . ?
C32 C33 Ru2 70.7(15) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121(2) . . ?
C34 C33 Ru2 70.6(14) . . ?
C34 C33 H33 119.5 . . ?
Ru2 C34 H34 128.2 . . ?
C33 C34 Ru2 71.2(14) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 Ru2 73.0(14) . . ?
C35 C34 C33 120(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 Ru2 70.3(13) . . ?
C34 C35 C36 121(2) . . ?
C34 C35 C38 125(2) . . ?
C36 C35 Ru2 72.5(13) . . ?
C36 C35 C38 114(2) . . ?
C38 C35 Ru2 130.2(17) . . ?
Ru2 C36 H36 129.7 . . ?
C35 C36 Ru2 69.0(13) . . ?
C35 C36 H36 121.5 . . ?
C37 C36 Ru2 72.0(13) . . ?
C37 C36 C35 117(2) . . ?
C37 C36 H36 121.5 . . ?
Ru2 C37 H37 135.6 . . ?
C32 C37 Ru2 65.6(13) . . ?
C32 C37 H37 121.2 . . ?
C36 C37 Ru2 70.9(13) . . ?
C36 C37 C32 118(2) . . ?
C36 C37 H37 121.2 . . ?
C35 C38 H38 107.8 . . ?
C39 C38 C35 108(2) . . ?
C39 C38 H38 107.8 . . ?
C40 C38 C35 113(2) . . ?
C40 C38 H38 107.8 . . ?
C40 C38 C39 112(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 S3 120.2(19) . . ?
N8 C42 S3 121.4(19) . . ?
N8 C42 N7 118(2) . . ?
N9 C43 H43 117.2 . . ?
N9 C43 C44 126(2) . . ?
C44 C43 H43 117.2 . . ?
C45 C44 C43 127(2) . . ?
C45 C44 C49 120(2) . . ?
C49 C44 C43 113(2) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122(3) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 120(3) . . ?
C47 C46 H46 120.2 . . ?
O3 C47 C46 115(3) . . ?
O3 C47 C48 123(3) . . ?
C46 C47 C48 121(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 121(3) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 H49 122.0 . . ?
C48 C49 C44 116(2) . . ?
C48 C49 H49 122.0 . . ?
O3 C50 H50A 109.5 . . ?
O3 C50 H50B 109.5 . . ?
O3 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C51 C52 Ru3 128.8(17) . . ?
C53 C52 Ru3 72.3(14) . . ?
C53 C52 C51 116(2) . . ?
C57 C52 Ru3 74.8(14) . . ?
C57 C52 C51 123(2) . . ?
C57 C52 C53 121(2) . . ?
Ru3 C53 H53 128.7 . . ?
C52 C53 Ru3 70.2(14) . . ?
C52 C53 H53 122.2 . . ?
C52 C53 C54 116(2) . . ?
C54 C53 Ru3 70.9(14) . . ?
C54 C53 H53 122.2 . . ?
Ru3 C54 H54 132.6 . . ?
C53 C54 Ru3 70.2(13) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 Ru3 72.0(15) . . ?
C55 C54 C53 123(3) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 Ru3 71.7(15) . . ?
C54 C55 C56 117(2) . . ?
C54 C55 C58 125(3) . . ?
C56 C55 Ru3 68.9(14) . . ?
C56 C55 C58 119(2) . . ?
C58 C55 Ru3 129.9(18) . . ?
Ru3 C56 H56 124.3 . . ?
C55 C56 Ru3 73.1(15) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 Ru3 74.0(14) . . ?
C57 C56 C55 120(2) . . ?
C57 C56 H56 120.2 . . ?
Ru3 C57 H57 116.6 . . ?
C52 C57 Ru3 70.5(14) . . ?
C52 C57 C56 123(2) . . ?
C52 C57 H57 116.6 . . ?
C56 C57 Ru3 68.9(14) . . ?
C56 C57 H57 116.6 . . ?
C55 C58 H58 104.9 . . ?
C55 C58 C59 112(3) . . ?
C59 C58 H58 104.9 . . ?
C60 C58 C55 115(2) . . ?
C60 C58 H58 104.9 . . ?
C60 C58 C59 114(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N10 C61 H61A 109.5 . . ?
N10 C61 H61B 109.5 . . ?
N10 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N10 C62 S4 120.7(18) . . ?
N11 C62 S4 122.3(16) . . ?
N11 C62 N10 116.9(19) . . ?
N12 C63 H63 117.3 . . ?
N12 C63 C64 125(2) . . ?
C64 C63 H63 117.3 . . ?
C65 C64 C63 122(2) . . ?
C65 C64 C69 118(2) . . ?
C69 C64 C63 119(2) . . ?
C64 C65 H65 117.2 . . ?
C64 C65 C66 126(3) . . ?
C66 C65 H65 117.2 . . ?
C65 C66 H66 124.7 . . ?
C67 C66 C65 111(2) . . ?
C67 C66 H66 124.7 . . ?
C66 C67 O4 121(2) . . ?
C68 C67 O4 111(2) . . ?
C68 C67 C66 128(3) . . ?
C67 C68 H68 121.3 . . ?
C67 C68 C69 117(3) . . ?
C69 C68 H68 121.3 . . ?
C64 C69 C68 120(3) . . ?
C64 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
O4 C70 H70A 109.5 . . ?
O4 C70 H70B 109.5 . . ?
O4 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C71 C72 Ru4 130.5(18) . . ?
C71 C72 C73 117(2) . . ?
C73 C72 Ru4 71.6(13) . . ?
C77 C72 Ru4 70.4(15) . . ?
C77 C72 C71 126(3) . . ?
C77 C72 C73 117(2) . . ?
Ru4 C73 H73 132.0 . . ?
C72 C73 Ru4 68.9(13) . . ?
C72 C73 H73 120.5 . . ?
C74 C73 Ru4 71.4(14) . . ?
C74 C73 C72 119(2) . . ?
C74 C73 H73 120.5 . . ?
Ru4 C74 H74 130.1 . . ?
C73 C74 Ru4 72.5(14) . . ?
C73 C74 H74 118.1 . . ?
C73 C74 C80 124(2) . . ?
C80 C74 Ru4 72.1(13) . . ?
C80 C74 H74 118.1 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C75 H75A 109.5 . . ?
C78 C75 H75B 109.5 . . ?
C78 C75 H75C 109.5 . . ?
Ru4 C76 H76 127.6 . . ?
C77 C76 Ru4 70.7(13) . . ?
C77 C76 H76 120.1 . . ?
C77 C76 C80 120(2) . . ?
C80 C76 Ru4 73.7(13) . . ?
C80 C76 H76 120.1 . . ?
Ru4 C77 H77 130.7 . . ?
C72 C77 Ru4 73.7(14) . . ?
C72 C77 C76 125(2) . . ?
C72 C77 H77 117.4 . . ?
C76 C77 Ru4 71.4(14) . . ?
C76 C77 H77 117.4 . . ?
C75 C78 H78 107.3 . . ?
C79 C78 C75 115(2) . . ?
C79 C78 H78 107.3 . . ?
C79 C78 C80 115(2) . . ?
C80 C78 C75 105(2) . . ?
C80 C78 H78 107.3 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74 C80 Ru4 70.0(13) . . ?
C74 C80 C76 115(2) . . ?
C74 C80 C78 121(2) . . ?
C76 C80 Ru4 67.4(13) . . ?
C76 C80 C78 124(2) . . ?
C78 C80 Ru4 127.3(16) . . ?
Cl9 C81 Cl10 114(4) . . ?
Cl9 C81 H81A 108.7 . . ?
Cl9 C81 H81B 108.7 . . ?
Cl10 C81 H81A 108.7 . . ?
Cl10 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
Cl11 C82 Cl12 111(3) . . ?
Cl11 C82 H82A 109.5 . . ?
Cl11 C82 H82B 109.5 . . ?
Cl12 C82 H82A 109.5 . . ?
Cl12 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?

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
Ru1 S1 C2 N1 -178(2) . . . . ?
Ru1 S1 C2 N2 -3(2) . . . . ?
Ru1 N3 C3 C4 9(4) . . . . ?
Ru1 C0AA C1AA C15 -61.6(19) . . . . ?
Ru1 C0AA C12 C11 -129(3) . . . . ?
Ru1 C0AA C12 C20 61.1(17) . . . . ?
Ru1 C1AA C15 C16 128(2) . . . . ?
Ru1 C1AA C15 C19 -55(2) . . . . ?
Ru1 C12 C20 C19 54(2) . . . . ?
Ru1 C15 C16 C17 160.9(19) . . . . ?
Ru1 C15 C16 C18 -73(3) . . . . ?
Ru1 C15 C19 C20 -53(2) . . . . ?
Ru1 C19 C20 C12 -55(2) . . . . ?
Ru2 S2 C22 N4 -172(2) . . . . ?
Ru2 S2 C22 N5 7(2) . . . . ?
Ru2 N6 C23 C24 16(4) . . . . ?
Ru2 C32 C33 C34 51(2) . . . . ?
Ru2 C32 C37 C36 -50(2) . . . . ?
Ru2 C33 C34 C35 56(2) . . . . ?
Ru2 C34 C35 C36 54(2) . . . . ?
Ru2 C34 C35 C38 -126(2) . . . . ?
Ru2 C35 C36 C37 55.5(19) . . . . ?
Ru2 C35 C38 C39 155(2) . . . . ?
Ru2 C35 C38 C40 -80(3) . . . . ?
Ru2 C36 C37 C32 47.6(19) . . . . ?
Ru3 S3 C42 N7 174.6(17) . . . . ?
Ru3 S3 C42 N8 -6(2) . . . . ?
Ru3 N9 C43 C44 -19(4) . . . . ?
Ru3 C52 C53 C54 -56.0(19) . . . . ?
Ru3 C52 C57 C56 47(2) . . . . ?
Ru3 C53 C54 C55 -51(2) . . . . ?
Ru3 C54 C55 C56 -54(2) . . . . ?
Ru3 C54 C55 C58 126(3) . . . . ?
Ru3 C55 C56 C57 -60(2) . . . . ?
Ru3 C55 C58 C59 -158(2) . . . . ?
Ru3 C55 C58 C60 70(3) . . . . ?
Ru3 C56 C57 C52 -47(2) . . . . ?
Ru4 S4 C62 N10 178.1(17) . . . . ?
Ru4 S4 C62 N11 -4(2) . . . . ?
Ru4 N12 C63 C64 -7(4) . . . . ?
Ru4 C72 C73 C74 52.8(18) . . . . ?
Ru4 C72 C77 C76 -52(2) . . . . ?
Ru4 C73 C74 C80 53(2) . . . . ?
Ru4 C74 C80 C76 51.8(18) . . . . ?
Ru4 C74 C80 C78 -122(2) . . . . ?
Ru4 C76 C77 C72 53(2) . . . . ?
Ru4 C76 C80 C74 -53.1(18) . . . . ?
Ru4 C76 C80 C78 121(2) . . . . ?
Cl1 Ru1 S1 C2 -82.2(9) . . . . ?
Cl1 Ru1 N3 N2 89.4(16) . . . . ?
Cl1 Ru1 N3 C3 -93(2) . . . . ?
Cl1 Ru1 C0AA C1AA -37.6(16) . . . . ?
Cl1 Ru1 C0AA C12 169.9(12) . . . . ?
Cl1 Ru1 C1AA C0AA 148.5(13) . . . . ?
Cl1 Ru1 C1AA C15 -88.7(13) . . . . ?
Cl1 Ru1 C12 C0AA -21(2) . . . . ?
Cl1 Ru1 C12 C11 103(2) . . . . ?
Cl1 Ru1 C12 C20 -139.1(14) . . . . ?
Cl1 Ru1 C15 C1AA 92.5(13) . . . . ?
Cl1 Ru1 C15 C16 -18(2) . . . . ?
Cl1 Ru1 C15 C19 -139.6(15) . . . . ?
Cl1 Ru1 C19 C15 47.2(16) . . . . ?
Cl1 Ru1 C19 C20 -176.6(12) . . . . ?
Cl1 Ru1 C20 C12 138.5(14) . . . . ?
Cl1 Ru1 C20 C19 7(2) . . . . ?
Cl2 Ru2 S2 C22 -98.1(9) . . . . ?
Cl2 Ru2 N6 N5 100.5(14) . . . . ?
Cl2 Ru2 N6 C23 -91(2) . . . . ?
Cl2 Ru2 C32 C31 130(3) . . . . ?
Cl2 Ru2 C32 C33 -109(3) . . . . ?
Cl2 Ru2 C32 C37 21(4) . . . . ?
Cl2 Ru2 C33 C32 157.3(12) . . . . ?
Cl2 Ru2 C33 C34 23(2) . . . . ?
Cl2 Ru2 C34 C33 -167.1(12) . . . . ?
Cl2 Ru2 C34 C35 61.3(15) . . . . ?
Cl2 Ru2 C35 C34 -124.6(14) . . . . ?
Cl2 Ru2 C35 C36 101.7(13) . . . . ?
Cl2 Ru2 C35 C38 -5(2) . . . . ?
Cl2 Ru2 C36 C35 -81.1(13) . . . . ?
Cl2 Ru2 C36 C37 149.4(12) . . . . ?
Cl2 Ru2 C37 C32 -174.0(11) . . . . ?
Cl2 Ru2 C37 C36 -40.0(16) . . . . ?
Cl3 Ru3 S3 C42 95.5(8) . . . . ?
Cl3 Ru3 N9 N8 -99.5(14) . . . . ?
Cl3 Ru3 N9 C43 93(2) . . . . ?
Cl3 Ru3 C52 C51 -117(2) . . . . ?
Cl3 Ru3 C52 C53 134.1(17) . . . . ?
Cl3 Ru3 C52 C57 3(3) . . . . ?
Cl3 Ru3 C53 C52 -143.4(14) . . . . ?
Cl3 Ru3 C53 C54 -16(3) . . . . ?
Cl3 Ru3 C54 C53 172.2(13) . . . . ?
Cl3 Ru3 C54 C55 -51.5(17) . . . . ?
Cl3 Ru3 C55 C54 134.8(16) . . . . ?
Cl3 Ru3 C55 C56 -96.0(14) . . . . ?
Cl3 Ru3 C55 C58 15(2) . . . . ?
Cl3 Ru3 C56 C55 85.5(14) . . . . ?
Cl3 Ru3 C56 C57 -145.8(13) . . . . ?
Cl3 Ru3 C57 C52 -178.5(12) . . . . ?
Cl3 Ru3 C57 C56 42.2(15) . . . . ?
Cl4 Ru4 S4 C62 89.1(8) . . . . ?
Cl4 Ru4 N12 N11 -96.1(14) . . . . ?
Cl4 Ru4 N12 C63 92(2) . . . . ?
Cl4 Ru4 C72 C71 -102(3) . . . . ?
Cl4 Ru4 C72 C73 9(3) . . . . ?
Cl4 Ru4 C72 C77 137.7(16) . . . . ?
Cl4 Ru4 C73 C72 -176.5(11) . . . . ?
Cl4 Ru4 C73 C74 50.9(15) . . . . ?
Cl4 Ru4 C74 C73 -137.5(13) . . . . ?
Cl4 Ru4 C74 C80 86.9(13) . . . . ?
Cl4 Ru4 C76 C77 176.6(11) . . . . ?
Cl4 Ru4 C76 C80 -52.7(15) . . . . ?
Cl4 Ru4 C77 C72 -144.3(15) . . . . ?
Cl4 Ru4 C77 C76 -7(2) . . . . ?
Cl4 Ru4 C80 C74 -95.2(13) . . . . ?
Cl4 Ru4 C80 C76 135.3(13) . . . . ?
Cl4 Ru4 C80 C78 19(2) . . . . ?
S1 Ru1 N3 N2 -0.6(15) . . . . ?
S1 Ru1 N3 C3 177(2) . . . . ?
S1 Ru1 C0AA C1AA 135.7(13) . . . . ?
S1 Ru1 C0AA C12 -17(2) . . . . ?
S1 Ru1 C1AA C0AA -118.2(17) . . . . ?
S1 Ru1 C1AA C15 5(3) . . . . ?
S1 Ru1 C12 C0AA 170.7(12) . . . . ?
S1 Ru1 C12 C11 -65(2) . . . . ?
S1 Ru1 C12 C20 52.3(15) . . . . ?
S1 Ru1 C15 C1AA -177.9(12) . . . . ?
S1 Ru1 C15 C16 71(2) . . . . ?
S1 Ru1 C15 C19 -50.1(16) . . . . ?
S1 Ru1 C19 C15 137.4(14) . . . . ?
S1 Ru1 C19 C20 -86.4(14) . . . . ?
S1 Ru1 C20 C12 -134.5(13) . . . . ?
S1 Ru1 C20 C19 94.2(14) . . . . ?
S2 Ru2 N6 N5 13.2(14) . . . . ?
S2 Ru2 N6 C23 -178(2) . . . . ?
S2 Ru2 C32 C31 -60(2) . . . . ?
S2 Ru2 C32 C33 62.0(15) . . . . ?
S2 Ru2 C32 C37 -167.8(11) . . . . ?
S2 Ru2 C33 C32 -121.7(15) . . . . ?
S2 Ru2 C33 C34 103.6(13) . . . . ?
S2 Ru2 C34 C33 -77.8(13) . . . . ?
S2 Ru2 C34 C35 150.5(14) . . . . ?
S2 Ru2 C35 C34 -38.0(17) . . . . ?
S2 Ru2 C35 C36 -171.6(11) . . . . ?
S2 Ru2 C35 C38 81(2) . . . . ?
S2 Ru2 C36 C35 26(3) . . . . ?
S2 Ru2 C36 C37 -104(2) . . . . ?
S2 Ru2 C37 C32 20.2(18) . . . . ?
S2 Ru2 C37 C36 154.2(11) . . . . ?
S3 Ru3 N9 N8 -11.9(13) . . . . ?
S3 Ru3 N9 C43 -179(2) . . . . ?
S3 Ru3 C52 C51 56(2) . . . . ?
S3 Ru3 C52 C53 -52.9(15) . . . . ?
S3 Ru3 C52 C57 176.4(12) . . . . ?
S3 Ru3 C53 C52 133.5(14) . . . . ?
S3 Ru3 C53 C54 -98.9(14) . . . . ?
S3 Ru3 C54 C53 82.9(14) . . . . ?
S3 Ru3 C54 C55 -140.8(15) . . . . ?
S3 Ru3 C55 C54 48.0(18) . . . . ?
S3 Ru3 C55 C56 177.2(12) . . . . ?
S3 Ru3 C55 C58 -72(3) . . . . ?
S3 Ru3 C56 C55 -7(3) . . . . ?
S3 Ru3 C56 C57 122(2) . . . . ?
S3 Ru3 C57 C52 -6(2) . . . . ?
S3 Ru3 C57 C56 -145.6(13) . . . . ?
S4 Ru4 N12 N11 -6.5(14) . . . . ?
S4 Ru4 N12 C63 -179(2) . . . . ?
S4 Ru4 C72 C71 65(3) . . . . ?
S4 Ru4 C72 C73 175.3(11) . . . . ?
S4 Ru4 C72 C77 -55.6(15) . . . . ?
S4 Ru4 C73 C72 -9(2) . . . . ?
S4 Ru4 C73 C74 -141.6(13) . . . . ?
S4 Ru4 C74 C73 124.4(17) . . . . ?
S4 Ru4 C74 C80 -11(3) . . . . ?
S4 Ru4 C76 C77 87.3(13) . . . . ?
S4 Ru4 C76 C80 -142.1(13) . . . . ?
S4 Ru4 C77 C72 129.9(14) . . . . ?
S4 Ru4 C77 C76 -93.0(14) . . . . ?
S4 Ru4 C80 C74 175.2(11) . . . . ?
S4 Ru4 C80 C76 45.8(15) . . . . ?
S4 Ru4 C80 C78 -71(2) . . . . ?
O1 C7 C8 C9 -179(2) . . . . ?
O2 C27 C28 C29 179(2) . . . . ?
O3 C47 C48 C49 -177(2) . . . . ?
O4 C67 C68 C69 -177(2) . . . . ?
N2 N3 C3 C4 -173(2) . . . . ?
N3 Ru1 S1 C2 1.8(11) . . . . ?
N3 Ru1 C0AA C1AA -128.3(14) . . . . ?
N3 Ru1 C0AA C12 79.2(15) . . . . ?
N3 Ru1 C1AA C0AA 64.2(16) . . . . ?
N3 Ru1 C1AA C15 -173.0(13) . . . . ?
N3 Ru1 C12 C0AA -106.3(14) . . . . ?
N3 Ru1 C12 C11 18(2) . . . . ?
N3 Ru1 C12 C20 135.4(14) . . . . ?
N3 Ru1 C15 C1AA 17(3) . . . . ?
N3 Ru1 C15 C16 -93(3) . . . . ?
N3 Ru1 C15 C19 145(2) . . . . ?
N3 Ru1 C19 C15 -148.6(19) . . . . ?
N3 Ru1 C19 C20 -12(3) . . . . ?
N3 Ru1 C20 C12 -54.3(16) . . . . ?
N3 Ru1 C20 C19 174.5(13) . . . . ?
N3 N2 C2 S1 3(3) . . . . ?
N3 N2 C2 N1 179(2) . . . . ?
N3 C3 C4 C5 -131(3) . . . . ?
N3 C3 C4 C9 59(4) . . . . ?
N5 N6 C23 C24 -176(2) . . . . ?
N6 Ru2 S2 C22 -10.0(10) . . . . ?
N6 Ru2 C32 C31 24(2) . . . . ?
N6 Ru2 C32 C33 146.0(15) . . . . ?
N6 Ru2 C32 C37 -83.7(13) . . . . ?
N6 Ru2 C33 C32 -42.1(18) . . . . ?
N6 Ru2 C33 C34 -176.8(12) . . . . ?
N6 Ru2 C34 C33 9(3) . . . . ?
N6 Ru2 C34 C35 -123(2) . . . . ?
N6 Ru2 C35 C34 149.1(16) . . . . ?
N6 Ru2 C35 C36 15(2) . . . . ?
N6 Ru2 C35 C38 -92(3) . . . . ?
N6 Ru2 C36 C35 -171.7(13) . . . . ?
N6 Ru2 C36 C37 58.8(15) . . . . ?
N6 Ru2 C37 C32 98.5(13) . . . . ?
N6 Ru2 C37 C36 -127.5(14) . . . . ?
N6 N5 C22 S2 4(3) . . . . ?
N6 N5 C22 N4 -177(2) . . . . ?
N6 C23 C24 C25 46(4) . . . . ?
N6 C23 C24 C29 -146(3) . . . . ?
N8 N9 C43 C44 174(2) . . . . ?
N9 Ru3 S3 C42 8.9(9) . . . . ?
N9 Ru3 C52 C51 -27(2) . . . . ?
N9 Ru3 C52 C53 -135.9(15) . . . . ?
N9 Ru3 C52 C57 93.4(15) . . . . ?
N9 Ru3 C53 C52 52.9(17) . . . . ?
N9 Ru3 C53 C54 -179.5(14) . . . . ?
N9 Ru3 C54 C53 1(3) . . . . ?
N9 Ru3 C54 C55 138(2) . . . . ?
N9 Ru3 C55 C54 -143.4(19) . . . . ?
N9 Ru3 C55 C56 -14(3) . . . . ?
N9 Ru3 C55 C58 96(3) . . . . ?
N9 Ru3 C56 C55 173.4(13) . . . . ?
N9 Ru3 C56 C57 -57.9(16) . . . . ?
N9 Ru3 C57 C52 -89.5(15) . . . . ?
N9 Ru3 C57 C56 131.3(14) . . . . ?
N9 N8 C42 S3 -3(3) . . . . ?
N9 N8 C42 N7 176.1(19) . . . . ?
N9 C43 C44 C45 -39(4) . . . . ?
N9 C43 C44 C49 143(3) . . . . ?
N11 N12 C63 C64 -179(2) . . . . ?
N12 Ru4 S4 C62 5.1(9) . . . . ?
N12 Ru4 C72 C71 -18(3) . . . . ?
N12 Ru4 C72 C73 92.3(13) . . . . ?
N12 Ru4 C72 C77 -138.6(15) . . . . ?
N12 Ru4 C73 C72 -90.8(13) . . . . ?
N12 Ru4 C73 C74 136.5(14) . . . . ?
N12 Ru4 C74 C73 -51.9(16) . . . . ?
N12 Ru4 C74 C80 172.5(12) . . . . ?
N12 Ru4 C76 C77 15(3) . . . . ?
N12 Ru4 C76 C80 145(2) . . . . ?
N12 Ru4 C77 C72 49.5(17) . . . . ?
N12 Ru4 C77 C76 -173.5(13) . . . . ?
N12 Ru4 C80 C74 -17(3) . . . . ?
N12 Ru4 C80 C76 -146.1(19) . . . . ?
N12 Ru4 C80 C78 97(3) . . . . ?
N12 N11 C62 S4 -1(3) . . . . ?
N12 N11 C62 N10 176.9(19) . . . . ?
N12 C63 C64 C65 -61(4) . . . . ?
N12 C63 C64 C69 126(3) . . . . ?
C0AA Ru1 S1 C2 103.6(15) . . . . ?
C0AA Ru1 N3 N2 -150.1(16) . . . . ?
C0AA Ru1 N3 C3 28(2) . . . . ?
C0AA Ru1 C1AA C15 123(2) . . . . ?
C0AA Ru1 C12 C11 124(3) . . . . ?
C0AA Ru1 C12 C20 -118(2) . . . . ?
C0AA Ru1 C15 C1AA -32.3(13) . . . . ?
C0AA Ru1 C15 C16 -143(2) . . . . ?
C0AA Ru1 C15 C19 95.5(16) . . . . ?
C0AA Ru1 C19 C15 -68.9(15) . . . . ?
C0AA Ru1 C19 C20 67.3(15) . . . . ?
C0AA Ru1 C20 C12 34.8(13) . . . . ?
C0AA Ru1 C20 C19 -96.5(16) . . . . ?
C0AA C1AA C15 Ru1 64(2) . . . . ?
C0AA C1AA C15 C16 -168(2) . . . . ?
C0AA C1AA C15 C19 9(3) . . . . ?
C0AA C12 C20 Ru1 -64.4(18) . . . . ?
C0AA C12 C20 C19 -10(3) . . . . ?
C1 N1 C2 S1 5(4) . . . . ?
C1 N1 C2 N2 -170(2) . . . . ?
C1AA Ru1 S1 C2 -176.2(18) . . . . ?
C1AA Ru1 N3 N2 178.4(15) . . . . ?
C1AA Ru1 N3 C3 -4(3) . . . . ?
C1AA Ru1 C0AA C12 -152(2) . . . . ?
C1AA Ru1 C12 C0AA 16.5(14) . . . . ?
C1AA Ru1 C12 C11 141(2) . . . . ?
C1AA Ru1 C12 C20 -101.9(15) . . . . ?
C1AA Ru1 C15 C16 -111(3) . . . . ?
C1AA Ru1 C15 C19 128(2) . . . . ?
C1AA Ru1 C19 C15 -32.3(14) . . . . ?
C1AA Ru1 C19 C20 103.9(16) . . . . ?
C1AA Ru1 C20 C12 66.5(14) . . . . ?
C1AA Ru1 C20 C19 -64.8(15) . . . . ?
C1AA C0AA C12 Ru1 -35(3) . . . . ?
C1AA C0AA C12 C11 -164(3) . . . . ?
C1AA C0AA C12 C20 26(4) . . . . ?
C1AA C15 C16 C17 73(3) . . . . ?
C1AA C15 C16 C18 -161(2) . . . . ?
C1AA C15 C19 Ru1 55(2) . . . . ?
C1AA C15 C19 C20 2(4) . . . . ?
C2 N2 N3 Ru1 -1(3) . . . . ?
C2 N2 N3 C3 -180(2) . . . . ?
C3 C4 C5 C6 -171(2) . . . . ?
C3 C4 C9 C8 173(2) . . . . ?
C4 C5 C6 C7 3(4) . . . . ?
C5 C4 C9 C8 4(4) . . . . ?
C5 C6 C7 O1 -180(2) . . . . ?
C5 C6 C7 C8 -8(4) . . . . ?
C6 C7 C8 C9 10(4) . . . . ?
C7 C8 C9 C4 -8(4) . . . . ?
C9 C4 C5 C6 -2(4) . . . . ?
C10 O1 C7 C6 -164(2) . . . . ?
C10 O1 C7 C8 23(3) . . . . ?
C11 C12 C20 Ru1 125(3) . . . . ?
C11 C12 C20 C19 179(2) . . . . ?
C12 Ru1 S1 C2 93.0(12) . . . . ?
C12 Ru1 N3 N2 -115.8(16) . . . . ?
C12 Ru1 N3 C3 62(2) . . . . ?
C12 Ru1 C0AA C1AA 152(2) . . . . ?
C12 Ru1 C1AA C0AA -16.6(14) . . . . ?
C12 Ru1 C1AA C15 106.2(15) . . . . ?
C12 Ru1 C15 C1AA -63.4(14) . . . . ?
C12 Ru1 C15 C16 -174(2) . . . . ?
C12 Ru1 C15 C19 64.5(15) . . . . ?
C12 Ru1 C19 C15 -105.9(16) . . . . ?
C12 Ru1 C19 C20 30.3(14) . . . . ?
C12 Ru1 C20 C19 -131(2) . . . . ?
C12 C0AA C1AA Ru1 36(3) . . . . ?
C12 C0AA C1AA C15 -26(4) . . . . ?
C15 Ru1 S1 C2 -172.9(12) . . . . ?
C15 Ru1 N3 N2 166(2) . . . . ?
C15 Ru1 N3 C3 -16(4) . . . . ?
C15 Ru1 C0AA C1AA 35.8(14) . . . . ?
C15 Ru1 C0AA C12 -116.7(16) . . . . ?
C15 Ru1 C1AA C0AA -123(2) . . . . ?
C15 Ru1 C12 C0AA 53.4(14) . . . . ?
C15 Ru1 C12 C11 178(2) . . . . ?
C15 Ru1 C12 C20 -64.9(14) . . . . ?
C15 Ru1 C19 C20 136(2) . . . . ?
C15 Ru1 C20 C12 104.8(15) . . . . ?
C15 Ru1 C20 C19 -26.5(14) . . . . ?
C15 C19 C20 Ru1 54(2) . . . . ?
C15 C19 C20 C12 -1(4) . . . . ?
C16 C15 C19 Ru1 -128(3) . . . . ?
C16 C15 C19 C20 179(3) . . . . ?
C19 Ru1 S1 C2 159.8(11) . . . . ?
C19 Ru1 N3 N2 -77(3) . . . . ?
C19 Ru1 N3 C3 101(3) . . . . ?
C19 Ru1 C0AA C1AA 74.6(15) . . . . ?
C19 Ru1 C0AA C12 -77.9(15) . . . . ?
C19 Ru1 C1AA C0AA -91.8(16) . . . . ?
C19 Ru1 C1AA C15 31.0(14) . . . . ?
C19 Ru1 C12 C0AA 89.0(15) . . . . ?
C19 Ru1 C12 C11 -147(2) . . . . ?
C19 Ru1 C12 C20 -29.4(14) . . . . ?
C19 Ru1 C15 C1AA -128(2) . . . . ?
C19 Ru1 C15 C16 122(3) . . . . ?
C19 Ru1 C20 C12 131(2) . . . . ?
C19 C15 C16 C17 -104(3) . . . . ?
C19 C15 C16 C18 22(4) . . . . ?
C20 Ru1 S1 C2 122.5(11) . . . . ?
C20 Ru1 N3 N2 -85.3(17) . . . . ?
C20 Ru1 N3 C3 93(2) . . . . ?
C20 Ru1 C0AA C1AA 114.0(16) . . . . ?
C20 Ru1 C0AA C12 -38.5(14) . . . . ?
C20 Ru1 C1AA C0AA -55.0(14) . . . . ?
C20 Ru1 C1AA C15 67.8(14) . . . . ?
C20 Ru1 C12 C0AA 118(2) . . . . ?
C20 Ru1 C12 C11 -118(3) . . . . ?
C20 Ru1 C15 C1AA -100.9(15) . . . . ?
C20 Ru1 C15 C16 148(2) . . . . ?
C20 Ru1 C15 C19 26.9(15) . . . . ?
C20 Ru1 C19 C15 -136(2) . . . . ?
C21 N4 C22 S2 3(4) . . . . ?
C21 N4 C22 N5 -176(2) . . . . ?
C22 N5 N6 Ru2 -14(3) . . . . ?
C22 N5 N6 C23 175(2) . . . . ?
C23 C24 C25 C26 179(2) . . . . ?
C23 C24 C29 C28 -179(3) . . . . ?
C24 C25 C26 C27 -9(4) . . . . ?
C25 C24 C29 C28 -10(4) . . . . ?
C25 C26 C27 O2 -176(2) . . . . ?
C25 C26 C27 C28 6(4) . . . . ?
C26 C27 C28 C29 -4(4) . . . . ?
C27 C28 C29 C24 6(4) . . . . ?
C29 C24 C25 C26 11(4) . . . . ?
C30 O2 C27 C26 171(2) . . . . ?
C30 O2 C27 C28 -12(4) . . . . ?
C31 C32 C33 Ru2 121(2) . . . . ?
C31 C32 C33 C34 173(2) . . . . ?
C31 C32 C37 Ru2 -122(2) . . . . ?
C31 C32 C37 C36 -172(2) . . . . ?
C32 Ru2 S2 C22 84.0(11) . . . . ?
C32 Ru2 N6 N5 -91.8(16) . . . . ?
C32 Ru2 N6 C23 77(2) . . . . ?
C32 Ru2 C33 C34 -135(2) . . . . ?
C32 Ru2 C34 C33 26.4(14) . . . . ?
C32 Ru2 C34 C35 -105.2(16) . . . . ?
C32 Ru2 C35 C34 64.3(15) . . . . ?
C32 Ru2 C35 C36 -69.3(14) . . . . ?
C32 Ru2 C35 C38 -176(2) . . . . ?
C32 Ru2 C36 C35 100.3(15) . . . . ?
C32 Ru2 C36 C37 -29.3(13) . . . . ?
C32 Ru2 C37 C36 134(2) . . . . ?
C32 C33 C34 Ru2 -52(2) . . . . ?
C32 C33 C34 C35 5(4) . . . . ?
C33 Ru2 S2 C22 114.6(11) . . . . ?
C33 Ru2 N6 N5 -69.0(17) . . . . ?
C33 Ru2 N6 C23 100(2) . . . . ?
C33 Ru2 C32 C31 -122(3) . . . . ?
C33 Ru2 C32 C37 130(2) . . . . ?
C33 Ru2 C34 C35 -132(2) . . . . ?
C33 Ru2 C35 C34 30.1(14) . . . . ?
C33 Ru2 C35 C36 -103.6(15) . . . . ?
C33 Ru2 C35 C38 149(2) . . . . ?
C33 Ru2 C36 C35 65.5(14) . . . . ?
C33 Ru2 C36 C37 -64.0(14) . . . . ?
C33 Ru2 C37 C32 -28.6(13) . . . . ?
C33 Ru2 C37 C36 105.4(15) . . . . ?
C33 C32 C37 Ru2 60(2) . . . . ?
C33 C32 C37 C36 10(4) . . . . ?
C33 C34 C35 Ru2 -55(2) . . . . ?
C33 C34 C35 C36 -1(4) . . . . ?
C33 C34 C35 C38 179(2) . . . . ?
C34 Ru2 S2 C22 151.9(11) . . . . ?
C34 Ru2 N6 N5 -75(3) . . . . ?
C34 Ru2 N6 C23 93(3) . . . . ?
C34 Ru2 C32 C31 -150(2) . . . . ?
C34 Ru2 C32 C33 -28.5(15) . . . . ?
C34 Ru2 C32 C37 101.7(15) . . . . ?
C34 Ru2 C33 C32 135(2) . . . . ?
C34 Ru2 C35 C36 -134(2) . . . . ?
C34 Ru2 C35 C38 119(3) . . . . ?
C34 Ru2 C36 C35 27.7(14) . . . . ?
C34 Ru2 C36 C37 -101.8(15) . . . . ?
C34 Ru2 C37 C32 -66.4(14) . . . . ?
C34 Ru2 C37 C36 67.6(14) . . . . ?
C34 C35 C36 Ru2 -53(2) . . . . ?
C34 C35 C36 C37 3(3) . . . . ?
C34 C35 C38 C39 -112(3) . . . . ?
C34 C35 C38 C40 13(4) . . . . ?
C35 Ru2 S2 C22 173.6(12) . . . . ?
C35 Ru2 N6 N5 -172.4(15) . . . . ?
C35 Ru2 N6 C23 -4(3) . . . . ?
C35 Ru2 C32 C31 174(2) . . . . ?
C35 Ru2 C32 C33 -64.3(16) . . . . ?
C35 Ru2 C32 C37 66.0(13) . . . . ?
C35 Ru2 C33 C32 105.8(17) . . . . ?
C35 Ru2 C33 C34 -28.9(14) . . . . ?
C35 Ru2 C34 C33 132(2) . . . . ?
C35 Ru2 C36 C37 -130(2) . . . . ?
C35 Ru2 C37 C32 -102.6(14) . . . . ?
C35 Ru2 C37 C36 31.4(13) . . . . ?
C35 C36 C37 Ru2 -54.0(18) . . . . ?
C35 C36 C37 C32 -6(3) . . . . ?
C36 Ru2 S2 C22 154(3) . . . . ?
C36 Ru2 N6 N5 -162.1(15) . . . . ?
C36 Ru2 N6 C23 7(3) . . . . ?
C36 Ru2 C32 C31 136(2) . . . . ?
C36 Ru2 C32 C33 -102.7(16) . . . . ?
C36 Ru2 C32 C37 27.6(13) . . . . ?
C36 Ru2 C33 C32 68.0(16) . . . . ?
C36 Ru2 C33 C34 -66.7(14) . . . . ?
C36 Ru2 C34 C33 102.6(15) . . . . ?
C36 Ru2 C34 C35 -29.0(14) . . . . ?
C36 Ru2 C35 C34 134(2) . . . . ?
C36 Ru2 C35 C38 -107(3) . . . . ?
C36 Ru2 C37 C32 -134(2) . . . . ?
C36 C35 C38 C39 68(3) . . . . ?
C36 C35 C38 C40 -167(2) . . . . ?
C37 Ru2 S2 C22 70.8(13) . . . . ?
C37 Ru2 N6 N5 -131.1(15) . . . . ?
C37 Ru2 N6 C23 38(2) . . . . ?
C37 Ru2 C32 C31 108(2) . . . . ?
C37 Ru2 C32 C33 -130(2) . . . . ?
C37 Ru2 C33 C32 31.9(15) . . . . ?
C37 Ru2 C33 C34 -102.8(15) . . . . ?
C37 Ru2 C34 C33 65.8(14) . . . . ?
C37 Ru2 C34 C35 -65.9(15) . . . . ?
C37 Ru2 C35 C34 103.4(16) . . . . ?
C37 Ru2 C35 C36 -30.3(13) . . . . ?
C37 Ru2 C35 C38 -137(2) . . . . ?
C37 Ru2 C36 C35 130(2) . . . . ?
C37 C32 C33 Ru2 -60(2) . . . . ?
C37 C32 C33 C34 -9(4) . . . . ?
C38 C35 C36 Ru2 127(2) . . . . ?
C38 C35 C36 C37 -178(2) . . . . ?
C41 N7 C42 S3 -3(3) . . . . ?
C41 N7 C42 N8 177(2) . . . . ?
C42 N8 N9 Ru3 12(3) . . . . ?
C42 N8 N9 C43 -178(2) . . . . ?
C43 C44 C45 C46 -174(2) . . . . ?
C43 C44 C49 C48 176(2) . . . . ?
C44 C45 C46 C47 -2(4) . . . . ?
C45 C44 C49 C48 -2(4) . . . . ?
C45 C46 C47 O3 178(2) . . . . ?
C45 C46 C47 C48 0(4) . . . . ?
C46 C47 C48 C49 1(4) . . . . ?
C47 C48 C49 C44 0(4) . . . . ?
C49 C44 C45 C46 3(4) . . . . ?
C50 O3 C47 C46 -167(2) . . . . ?
C50 O3 C47 C48 11(4) . . . . ?
C51 C52 C53 Ru3 -125(2) . . . . ?
C51 C52 C53 C54 179(2) . . . . ?
C51 C52 C57 Ru3 127(2) . . . . ?
C51 C52 C57 C56 173(2) . . . . ?
C52 Ru3 S3 C42 -81.9(10) . . . . ?
C52 Ru3 N9 N8 102.4(15) . . . . ?
C52 Ru3 N9 C43 -65(2) . . . . ?
C52 Ru3 C53 C54 128(2) . . . . ?
C52 Ru3 C54 C53 -31.5(15) . . . . ?
C52 Ru3 C54 C55 104.8(18) . . . . ?
C52 Ru3 C55 C54 -65.0(17) . . . . ?
C52 Ru3 C55 C56 64.1(16) . . . . ?
C52 Ru3 C55 C58 175(3) . . . . ?
C52 Ru3 C56 C55 -104.8(16) . . . . ?
C52 Ru3 C56 C57 23.9(13) . . . . ?
C52 Ru3 C57 C56 -139(2) . . . . ?
C52 C53 C54 Ru3 55.7(19) . . . . ?
C52 C53 C54 C55 4(4) . . . . ?
C53 Ru3 S3 C42 -111.0(10) . . . . ?
C53 Ru3 N9 N8 73.2(17) . . . . ?
C53 Ru3 N9 C43 -94(2) . . . . ?
C53 Ru3 C52 C51 109(3) . . . . ?
C53 Ru3 C52 C57 -131(2) . . . . ?
C53 Ru3 C54 C55 136(2) . . . . ?
C53 Ru3 C55 C54 -27.7(16) . . . . ?
C53 Ru3 C55 C56 101.4(17) . . . . ?
C53 Ru3 C55 C58 -148(3) . . . . ?
C53 Ru3 C56 C55 -68.2(15) . . . . ?
C53 Ru3 C56 C57 60.5(14) . . . . ?
C53 Ru3 C57 C52 30.7(15) . . . . ?
C53 Ru3 C57 C56 -108.5(16) . . . . ?
C53 C52 C57 Ru3 -58(2) . . . . ?
C53 C52 C57 C56 -11(4) . . . . ?
C53 C54 C55 Ru3 51(2) . . . . ?
C53 C54 C55 C56 -3(4) . . . . ?
C53 C54 C55 C58 177(2) . . . . ?
C54 Ru3 S3 C42 -149.6(10) . . . . ?
C54 Ru3 N9 N8 72(3) . . . . ?
C54 Ru3 N9 C43 -95(3) . . . . ?
C54 Ru3 C52 C51 142(3) . . . . ?
C54 Ru3 C52 C53 32.6(15) . . . . ?
C54 Ru3 C52 C57 -98.1(16) . . . . ?
C54 Ru3 C53 C52 -128(2) . . . . ?
C54 Ru3 C55 C56 129(2) . . . . ?
C54 Ru3 C55 C58 -120(3) . . . . ?
C54 Ru3 C56 C55 -30.2(14) . . . . ?
C54 Ru3 C56 C57 98.5(15) . . . . ?
C54 Ru3 C57 C52 70.5(15) . . . . ?
C54 Ru3 C57 C56 -68.8(15) . . . . ?
C54 C55 C56 Ru3 55(2) . . . . ?
C54 C55 C56 C57 -4(3) . . . . ?
C54 C55 C58 C59 108(3) . . . . ?
C54 C55 C58 C60 -24(4) . . . . ?
C55 Ru3 S3 C42 -175.9(11) . . . . ?
C55 Ru3 N9 N8 177.9(18) . . . . ?
C55 Ru3 N9 C43 11(3) . . . . ?
C55 Ru3 C52 C51 177(2) . . . . ?
C55 Ru3 C52 C53 68.2(15) . . . . ?
C55 Ru3 C52 C57 -62.5(15) . . . . ?
C55 Ru3 C53 C52 -101.6(17) . . . . ?
C55 Ru3 C53 C54 26.0(15) . . . . ?
C55 Ru3 C54 C53 -136(2) . . . . ?
C55 Ru3 C56 C57 129(2) . . . . ?
C55 Ru3 C57 C52 107.7(16) . . . . ?
C55 Ru3 C57 C56 -31.6(14) . . . . ?
C55 C56 C57 Ru3 59(2) . . . . ?
C55 C56 C57 C52 12(4) . . . . ?
C56 Ru3 S3 C42 -171(2) . . . . ?
C56 Ru3 N9 N8 168.0(14) . . . . ?
C56 Ru3 N9 C43 1(2) . . . . ?
C56 Ru3 C52 C51 -146(3) . . . . ?
C56 Ru3 C52 C53 105.3(16) . . . . ?
C56 Ru3 C52 C57 -25.4(14) . . . . ?
C56 Ru3 C53 C52 -63.9(15) . . . . ?
C56 Ru3 C53 C54 63.8(16) . . . . ?
C56 Ru3 C54 C53 -104.8(17) . . . . ?
C56 Ru3 C54 C55 31.5(16) . . . . ?
C56 Ru3 C55 C54 -129(2) . . . . ?
C56 Ru3 C55 C58 111(3) . . . . ?
C56 Ru3 C57 C52 139(2) . . . . ?
C56 C55 C58 C59 -72(3) . . . . ?
C56 C55 C58 C60 156(3) . . . . ?
C57 Ru3 S3 C42 -77.9(14) . . . . ?
C57 Ru3 N9 N8 137.1(15) . . . . ?
C57 Ru3 N9 C43 -30(2) . . . . ?
C57 Ru3 C52 C51 -120(3) . . . . ?
C57 Ru3 C52 C53 131(2) . . . . ?
C57 Ru3 C53 C52 -28.5(14) . . . . ?
C57 Ru3 C53 C54 99.2(16) . . . . ?
C57 Ru3 C54 C53 -67.0(15) . . . . ?
C57 Ru3 C54 C55 69.3(16) . . . . ?
C57 Ru3 C55 C54 -98.4(17) . . . . ?
C57 Ru3 C55 C56 30.8(14) . . . . ?
C57 Ru3 C55 C58 141(3) . . . . ?
C57 Ru3 C56 C55 -129(2) . . . . ?
C57 C52 C53 Ru3 59(2) . . . . ?
C57 C52 C53 C54 3(3) . . . . ?
C58 C55 C56 Ru3 -125(2) . . . . ?
C58 C55 C56 C57 175(2) . . . . ?
C61 N10 C62 S4 -11(3) . . . . ?
C61 N10 C62 N11 171(2) . . . . ?
C62 N11 N12 Ru4 6(3) . . . . ?
C62 N11 N12 C63 180(2) . . . . ?
C63 C64 C65 C66 -172(2) . . . . ?
C63 C64 C69 C68 175(2) . . . . ?
C64 C65 C66 C67 -2(4) . . . . ?
C65 C64 C69 C68 2(4) . . . . ?
C65 C66 C67 O4 179(2) . . . . ?
C65 C66 C67 C68 0(4) . . . . ?
C66 C67 C68 C69 3(4) . . . . ?
C67 C68 C69 C64 -3(4) . . . . ?
C69 C64 C65 C66 1(4) . . . . ?
C70 O4 C67 C66 -12(3) . . . . ?
C70 O4 C67 C68 167(2) . . . . ?
C71 C72 C73 Ru4 127(2) . . . . ?
C71 C72 C73 C74 180(2) . . . . ?
C71 C72 C77 Ru4 -126(3) . . . . ?
C71 C72 C77 C76 -178(2) . . . . ?
C72 Ru4 S4 C62 -86.1(10) . . . . ?
C72 Ru4 N12 N11 104.7(16) . . . . ?
C72 Ru4 N12 C63 -67(2) . . . . ?
C72 Ru4 C73 C74 -133(2) . . . . ?
C72 Ru4 C74 C73 30.2(13) . . . . ?
C72 Ru4 C74 C80 -105.3(15) . . . . ?
C72 Ru4 C76 C77 -25.5(14) . . . . ?
C72 Ru4 C76 C80 105.1(16) . . . . ?
C72 Ru4 C77 C76 137(2) . . . . ?
C72 Ru4 C80 C74 64.9(14) . . . . ?
C72 Ru4 C80 C76 -64.6(15) . . . . ?
C72 Ru4 C80 C78 179(2) . . . . ?
C72 C73 C74 Ru4 -51.6(18) . . . . ?
C72 C73 C74 C80 2(3) . . . . ?
C73 Ru4 S4 C62 -80.0(15) . . . . ?
C73 Ru4 N12 N11 144.4(15) . . . . ?
C73 Ru4 N12 C63 -28(2) . . . . ?
C73 Ru4 C72 C71 -110(3) . . . . ?
C73 Ru4 C72 C77 129(2) . . . . ?
C73 Ru4 C74 C80 -136(2) . . . . ?
C73 Ru4 C76 C77 -64.6(14) . . . . ?
C73 Ru4 C76 C80 66.1(14) . . . . ?
C73 Ru4 C77 C72 -32.4(15) . . . . ?
C73 Ru4 C77 C76 104.6(16) . . . . ?
C73 Ru4 C80 C74 26.5(13) . . . . ?
C73 Ru4 C80 C76 -103.0(15) . . . . ?
C73 Ru4 C80 C78 140(2) . . . . ?
C73 C72 C77 Ru4 55.9(18) . . . . ?
C73 C72 C77 C76 4(3) . . . . ?
C73 C74 C80 Ru4 -53(2) . . . . ?
C73 C74 C80 C76 -2(3) . . . . ?
C73 C74 C80 C78 -176(2) . . . . ?
C74 Ru4 S4 C62 -171.7(18) . . . . ?
C74 Ru4 N12 N11 172.1(14) . . . . ?
C74 Ru4 N12 C63 0(3) . . . . ?
C74 Ru4 C72 C71 -138(3) . . . . ?
C74 Ru4 C72 C73 -27.8(12) . . . . ?
C74 Ru4 C72 C77 101.3(16) . . . . ?
C74 Ru4 C73 C72 133(2) . . . . ?
C74 Ru4 C76 C77 -100.0(15) . . . . ?
C74 Ru4 C76 C80 30.6(14) . . . . ?
C74 Ru4 C77 C72 -68.2(16) . . . . ?
C74 Ru4 C77 C76 68.8(15) . . . . ?
C74 Ru4 C80 C76 -129(2) . . . . ?
C74 Ru4 C80 C78 114(3) . . . . ?
C75 C78 C80 Ru4 -164.6(18) . . . . ?
C75 C78 C80 C74 -77(3) . . . . ?
C75 C78 C80 C76 109(3) . . . . ?
C76 Ru4 S4 C62 -152.9(10) . . . . ?
C76 Ru4 N12 N11 68(3) . . . . ?
C76 Ru4 N12 C63 -104(3) . . . . ?
C76 Ru4 C72 C71 147(3) . . . . ?
C76 Ru4 C72 C73 -102.3(14) . . . . ?
C76 Ru4 C72 C77 26.8(14) . . . . ?
C76 Ru4 C73 C72 66.7(14) . . . . ?
C76 Ru4 C73 C74 -66.0(14) . . . . ?
C76 Ru4 C74 C73 104.1(15) . . . . ?
C76 Ru4 C74 C80 -31.4(13) . . . . ?
C76 Ru4 C77 C72 -137(2) . . . . ?
C76 Ru4 C80 C74 129(2) . . . . ?
C76 Ru4 C80 C78 -117(3) . . . . ?
C77 Ru4 S4 C62 -115.1(10) . . . . ?
C77 Ru4 N12 N11 78.2(16) . . . . ?
C77 Ru4 N12 C63 -94(2) . . . . ?
C77 Ru4 C72 C71 121(3) . . . . ?
C77 Ru4 C72 C73 -129(2) . . . . ?
C77 Ru4 C73 C72 29.6(13) . . . . ?
C77 Ru4 C73 C74 -103.0(15) . . . . ?
C77 Ru4 C74 C73 66.1(14) . . . . ?
C77 Ru4 C74 C80 -69.5(14) . . . . ?
C77 Ru4 C76 C80 131(2) . . . . ?
C77 Ru4 C80 C74 99.5(15) . . . . ?
C77 Ru4 C80 C76 -30.0(14) . . . . ?
C77 Ru4 C80 C78 -147(2) . . . . ?
C77 C72 C73 Ru4 -55.3(19) . . . . ?
C77 C72 C73 C74 -2(3) . . . . ?
C77 C76 C80 Ru4 55.6(19) . . . . ?
C77 C76 C80 C74 3(3) . . . . ?
C77 C76 C80 C78 176(2) . . . . ?
C79 C78 C80 Ru4 68(3) . . . . ?
C79 C78 C80 C74 155(2) . . . . ?
C79 C78 C80 C76 -18(3) . . . . ?
C80 Ru4 S4 C62 -179.7(10) . . . . ?
C80 Ru4 N12 N11 -176.3(18) . . . . ?
C80 Ru4 N12 C63 12(4) . . . . ?
C80 Ru4 C72 C71 -175(3) . . . . ?
C80 Ru4 C72 C73 -64.5(13) . . . . ?
C80 Ru4 C72 C77 64.6(15) . . . . ?
C80 Ru4 C73 C72 105.0(14) . . . . ?
C80 Ru4 C73 C74 -27.7(13) . . . . ?
C80 Ru4 C74 C73 136(2) . . . . ?
C80 Ru4 C76 C77 -131(2) . . . . ?
C80 Ru4 C77 C72 -106.3(16) . . . . ?
C80 Ru4 C77 C76 30.7(14) . . . . ?
C80 C76 C77 Ru4 -57.1(19) . . . . ?
C80 C76 C77 C72 -4(4) . . . . ?
####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 1479472'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-10-07
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C40 H52 N6 O2 Ru2 S2, C40 H53 N6 O2 Ru2 S2, 4(F6 P)'
_chemical_formula_sum            'C80 H105 F24 N12 O4 P4 Ru4 S4'
_chemical_formula_weight         2411.16
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.719(3)
_cell_length_b                   19.243(4)
_cell_length_c                   19.516(4)
_cell_angle_alpha                80.798(3)
_cell_angle_beta                 79.464(3)
_cell_angle_gamma                74.543(3)
_cell_volume                     5202(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      17.07
_cell_measurement_theta_min      2.33
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2434
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28286
_diffrn_reflns_theta_full        19.08
_diffrn_reflns_theta_max         19.08
_diffrn_reflns_theta_min         1.07
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                4626
_reflns_number_total             8369
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0837P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1737
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.80830(10) 0.30054(7) 0.03891(7) 0.0533(5) Uani 1 1 d . . .
Ru2 Ru 0.94090(10) 0.30056(7) 0.17727(7) 0.0567(5) Uani 1 1 d . . .
Ru3 Ru 0.72636(10) 0.80314(7) 0.39328(7) 0.0602(5) Uani 1 1 d . . .
Ru4 Ru 0.49004(10) 0.80469(7) 0.36057(7) 0.0524(5) Uani 1 1 d . . .
S1 S 0.9627(3) 0.2393(2) 0.0742(2) 0.0616(13) Uani 1 1 d . . .
S2 S 0.7768(3) 0.3357(2) 0.1560(2) 0.0600(13) Uani 1 1 d . . .
S3 S 0.5934(3) 0.7517(2) 0.4485(2) 0.0645(14) Uani 1 1 d . . .
S4 S 0.6352(3) 0.8343(2) 0.2970(2) 0.0591(13) Uani 1 1 d . . .
P1 P 0.5000(6) 0.1047(3) 0.3363(4) 0.106(2) Uani 1 1 d . . .
P2 P 0.7854(8) 0.3845(4) 0.4748(5) 0.155(4) Uani 1 1 d . . .
P3 P 0.7616(4) 0.6027(3) 0.0550(3) 0.0780(17) Uani 1 1 d . . .
P4 P 1.0719(6) -0.1182(4) 0.1875(4) 0.113(2) Uani 1 1 d . . .
F1 F 0.3959(11) 0.1084(9) 0.3331(10) 0.190(7) Uani 1 1 d . . .
F2 F 0.5347(9) 0.0362(6) 0.2957(7) 0.152(6) Uani 1 1 d . . .
F3 F 0.4980(13) 0.0532(8) 0.4059(8) 0.193(7) Uani 1 1 d . . .
F4 F 0.6059(12) 0.1030(8) 0.3388(11) 0.204(9) Uani 1 1 d . . .
F5 F 0.4651(10) 0.1717(6) 0.3799(7) 0.145(5) Uani 1 1 d . . .
F6 F 0.5076(14) 0.1549(7) 0.2669(8) 0.188(7) Uani 1 1 d . . .
F7 F 0.7813(12) 0.3345(8) 0.4184(9) 0.189(7) Uani 1 1 d . . .
F8 F 0.8099(19) 0.3208(10) 0.5308(10) 0.251(11) Uani 1 1 d . . .
F9 F 0.7815(17) 0.4358(11) 0.5273(10) 0.262(12) Uani 1 1 d . . .
F10 F 0.760(2) 0.4503(8) 0.4212(10) 0.293(15) Uani 1 1 d . . .
F11 F 0.6800(16) 0.3853(12) 0.5037(12) 0.250(10) Uani 1 1 d . . .
F12 F 0.8897(14) 0.3831(13) 0.4464(13) 0.263(11) Uani 1 1 d . . .
F13 F 0.7226(10) 0.6017(7) -0.0121(6) 0.136(5) Uani 1 1 d . . .
F14 F 0.8586(7) 0.5520(6) 0.0228(6) 0.115(4) Uani 1 1 d . . .
F15 F 0.7248(8) 0.5323(6) 0.0876(6) 0.125(4) Uani 1 1 d . . .
F16 F 0.6653(7) 0.6540(6) 0.0878(7) 0.126(5) Uani 1 1 d . . .
F17 F 0.8005(7) 0.6727(5) 0.0230(6) 0.097(3) Uani 1 1 d . . .
F18 F 0.8039(10) 0.6011(6) 0.1239(6) 0.126(4) Uani 1 1 d . . .
F19 F 1.0870(14) -0.1208(8) 0.1061(8) 0.193(7) Uani 1 1 d . . .
F20 F 1.0161(11) -0.1785(6) 0.1990(8) 0.165(6) Uani 1 1 d . . .
F21 F 1.1626(14) -0.1774(11) 0.1873(11) 0.232(9) Uani 1 1 d . . .
F22 F 1.0540(18) -0.1161(11) 0.2644(9) 0.241(10) Uani 1 1 d . . .
F23 F 1.1234(12) -0.0554(9) 0.1696(9) 0.201(7) Uani 1 1 d . . .
F24 F 0.9771(12) -0.0581(8) 0.1810(12) 0.236(10) Uani 1 1 d . . .
O1 O 0.8650(11) -0.0083(10) 0.5759(9) 0.128(6) Uani 1 1 d . . .
O2 O 0.6175(15) -0.1194(10) 0.0633(10) 0.178(8) Uani 1 1 d . . .
O3 O 1.2266(11) 0.4505(6) 0.2208(9) 0.110(5) Uani 1 1 d . . .
O4 O 0.4601(12) 0.3659(8) 0.2598(10) 0.129(6) Uani 1 1 d . . .
N1 N 0.9236(10) 0.1411(8) 0.2555(9) 0.070(5) Uani 1 1 d . . .
N2 N 0.9316(9) 0.1907(7) 0.1988(9) 0.062(4) Uani 1 1 d . . .
N3 N 0.9574(11) 0.0978(8) 0.1272(8) 0.088(5) Uani 1 1 d . . .
H3 H 0.9473 0.0666 0.1626 0.105 Uiso 1 1 calc R . .
N4 N 0.7112(10) 0.1660(8) 0.1179(8) 0.069(4) Uani 1 1 d . . .
N5 N 0.7462(9) 0.2295(8) 0.1136(7) 0.060(4) Uani 1 1 d . . .
N6 N 0.6894(10) 0.2330(7) 0.2345(9) 0.074(4) Uani 1 1 d . . .
H6 H 0.6687 0.1948 0.2371 0.089 Uiso 1 1 calc R . .
N7 N 0.8287(12) 0.6340(7) 0.3607(8) 0.067(4) Uani 1 1 d . . .
N8 N 0.7530(12) 0.6907(8) 0.3835(8) 0.068(4) Uani 1 1 d . . .
N9 N 0.6622(11) 0.6069(9) 0.4331(8) 0.087(5) Uani 1 1 d . . .
H9 H 0.7069 0.5717 0.4175 0.105 Uiso 1 1 calc R . .
N10 N 0.5657(11) 0.6612(7) 0.2750(7) 0.068(4) Uani 1 1 d . . .
H10 H 0.6065 0.6401 0.2425 0.081 Uiso 1 1 calc R . .
N11 N 0.5725(10) 0.7281(7) 0.2939(7) 0.059(4) Uani 1 1 d . . .
N12 N 0.7150(11) 0.7247(7) 0.2118(8) 0.075(5) Uani 1 1 d . . .
H12 H 0.7155 0.6832 0.2005 0.091 Uiso 1 1 calc R . .
C1 C 0.868(2) 0.0075(17) 0.6394(14) 0.197(16) Uani 1 1 d . . .
H1A H 0.9249 0.0238 0.6382 0.296 Uiso 1 1 calc R . .
H1B H 0.8690 -0.0350 0.6728 0.296 Uiso 1 1 calc R . .
H1C H 0.8132 0.0453 0.6528 0.296 Uiso 1 1 calc R . .
C2 C 0.8738(13) 0.0403(13) 0.5169(11) 0.084(5) Uani 1 1 d U . .
C3 C 0.8869(14) 0.1099(11) 0.5115(11) 0.093(6) Uani 1 1 d U . .
H3A H 0.8899 0.1298 0.5512 0.112 Uiso 1 1 calc R . .
C4 C 0.8955(13) 0.1497(9) 0.4444(10) 0.080(5) Uani 1 1 d U . .
H4 H 0.8986 0.1978 0.4413 0.096 Uiso 1 1 calc R . .
C5 C 0.8994(11) 0.1217(10) 0.3845(11) 0.065(4) Uani 1 1 d U . .
C6 C 0.8878(14) 0.0508(11) 0.3893(10) 0.093(5) Uani 1 1 d U . .
H6A H 0.8886 0.0308 0.3488 0.111 Uiso 1 1 calc R . .
C7 C 0.8752(16) 0.0109(12) 0.4544(12) 0.111(6) Uani 1 1 d U . .
H7 H 0.8676 -0.0359 0.4572 0.133 Uiso 1 1 calc R . .
C8 C 0.9118(11) 0.1626(10) 0.3150(11) 0.066(5) Uani 1 1 d U . .
H8 H 0.9107 0.2112 0.3146 0.079 Uiso 1 1 calc R . .
C9 C 0.9485(13) 0.1653(12) 0.1370(10) 0.077(6) Uani 1 1 d . . .
C10 C 0.9847(16) 0.0747(10) 0.0558(10) 0.119(9) Uani 1 1 d . . .
H10A H 0.9680 0.1160 0.0217 0.179 Uiso 1 1 calc R . .
H10B H 0.9515 0.0391 0.0519 0.179 Uiso 1 1 calc R . .
H10C H 1.0521 0.0541 0.0475 0.179 Uiso 1 1 calc R . .
C11 C 0.627(2) -0.1542(15) 0.0045(14) 0.199(15) Uani 1 1 d . . .
H11A H 0.5819 -0.1265 -0.0253 0.299 Uiso 1 1 calc R . .
H11B H 0.6158 -0.2017 0.0188 0.299 Uiso 1 1 calc R . .
H11C H 0.6905 -0.1587 -0.0207 0.299 Uiso 1 1 calc R . .
C12 C 0.6498(19) -0.0535(11) 0.0589(14) 0.116(6) Uani 1 1 d U . .
C13 C 0.7008(16) -0.0286(12) -0.0013(11) 0.104(6) Uani 1 1 d U . .
H13 H 0.7161 -0.0522 -0.0414 0.124 Uiso 1 1 calc R . .
C14 C 0.7277(16) 0.0336(12) 0.0015(10) 0.105(6) Uani 1 1 d U . .
H14 H 0.7642 0.0516 -0.0380 0.126 Uiso 1 1 calc R . .
C15 C 0.7040(13) 0.0707(11) 0.0590(11) 0.081(5) Uani 1 1 d U . .
C16 C 0.6518(18) 0.0448(11) 0.1178(13) 0.126(6) Uani 1 1 d U . .
H16 H 0.6353 0.0693 0.1575 0.151 Uiso 1 1 calc R . .
C17 C 0.6236(19) -0.0184(13) 0.1178(12) 0.146(7) Uani 1 1 d U . .
H17 H 0.5874 -0.0367 0.1573 0.175 Uiso 1 1 calc R . .
C18 C 0.7319(12) 0.1347(9) 0.0625(10) 0.064(5) Uani 1 1 d U . .
H18 H 0.7665 0.1545 0.0230 0.077 Uiso 1 1 calc R . .
C19 C 0.7334(12) 0.2573(9) 0.1721(12) 0.061(5) Uani 1 1 d . . .
C20 C 0.6750(13) 0.2681(10) 0.2982(9) 0.090(6) Uani 1 1 d . . .
H20A H 0.7149 0.3015 0.2915 0.135 Uiso 1 1 calc R . .
H20B H 0.6912 0.2319 0.3369 0.135 Uiso 1 1 calc R . .
H20C H 0.6094 0.2939 0.3080 0.135 Uiso 1 1 calc R . .
C21 C 0.9859(13) 0.3656(13) -0.0673(10) 0.122(8) Uani 1 1 d U . .
H21A H 0.9874 0.4127 -0.0580 0.182 Uiso 1 1 calc R . .
H21B H 1.0123 0.3592 -0.1153 0.182 Uiso 1 1 calc R . .
H21C H 1.0226 0.3290 -0.0368 0.182 Uiso 1 1 calc R . .
C22 C 0.8787(14) 0.3585(11) -0.0534(9) 0.075(5) Uani 1 1 d U . .
C23 C 0.8055(14) 0.4068(8) -0.0196(9) 0.065(5) Uani 1 1 d U . .
H23 H 0.8172 0.4471 -0.0054 0.078 Uiso 1 1 calc R . .
C24 C 0.7121(15) 0.3963(11) -0.0057(10) 0.091(6) Uani 1 1 d U . .
H24 H 0.6629 0.4293 0.0177 0.109 Uiso 1 1 calc R . .
C25 C 0.6942(14) 0.3379(12) -0.0267(10) 0.080(5) Uani 1 1 d U . .
C26 C 0.7684(18) 0.2873(11) -0.0599(10) 0.093(5) Uani 1 1 d U . .
H26 H 0.7565 0.2468 -0.0736 0.112 Uiso 1 1 calc R . .
C27 C 0.8612(14) 0.2977(9) -0.0728(8) 0.065(5) Uani 1 1 d U . .
H27 H 0.9111 0.2636 -0.0943 0.078 Uiso 1 1 calc R . .
C28 C 0.5924(16) 0.3239(16) -0.0174(14) 0.146(8) Uani 1 1 d U . .
H28 H 0.5967 0.2723 -0.0180 0.176 Uiso 1 1 calc R . .
C29 C 0.5327(17) 0.350(2) 0.0462(16) 0.256(15) Uani 1 1 d U . .
H29A H 0.5530 0.3175 0.0864 0.384 Uiso 1 1 calc R . .
H29B H 0.4675 0.3515 0.0441 0.384 Uiso 1 1 calc R . .
H29C H 0.5384 0.3976 0.0500 0.384 Uiso 1 1 calc R . .
C30 C 0.549(2) 0.371(2) -0.0835(16) 0.320(16) Uani 1 1 d U . .
H30A H 0.5309 0.4211 -0.0766 0.479 Uiso 1 1 calc R . .
H30B H 0.4942 0.3556 -0.0895 0.479 Uiso 1 1 calc R . .
H30C H 0.5960 0.3637 -0.1247 0.479 Uiso 1 1 calc R . .
C31 C 0.8211(12) 0.4583(8) 0.2473(9) 0.084(6) Uani 1 1 d U . .
H31A H 0.8001 0.4869 0.2055 0.126 Uiso 1 1 calc R . .
H31B H 0.8304 0.4895 0.2778 0.126 Uiso 1 1 calc R . .
H31C H 0.7737 0.4333 0.2709 0.126 Uiso 1 1 calc R . .
C32 C 0.9161(13) 0.4023(10) 0.2276(10) 0.074(5) Uani 1 1 d U . .
C33 C 0.9635(13) 0.4119(9) 0.1571(9) 0.073(5) Uani 1 1 d U . .
H33 H 0.9382 0.4515 0.1263 0.088 Uiso 1 1 calc R . .
C34 C 1.0487(13) 0.3613(9) 0.1340(9) 0.064(5) Uani 1 1 d U . .
H34 H 1.0788 0.3675 0.0880 0.077 Uiso 1 1 calc R . .
C35 C 1.0876(12) 0.3022(10) 0.1801(9) 0.061(4) Uani 1 1 d U . .
C36 C 1.0419(13) 0.2926(9) 0.2471(10) 0.074(5) Uani 1 1 d U . .
H36 H 1.0670 0.2523 0.2773 0.089 Uiso 1 1 calc R . .
C37 C 0.9550(13) 0.3439(9) 0.2723(8) 0.060(4) Uani 1 1 d U . .
H37 H 0.9257 0.3371 0.3185 0.072 Uiso 1 1 calc R . .
C38 C 1.1793(14) 0.2485(11) 0.1548(11) 0.094(6) Uani 1 1 d U . .
H38 H 1.1840 0.2519 0.1037 0.113 Uiso 1 1 calc R . .
C39 C 1.2649(14) 0.2721(12) 0.1695(12) 0.128(8) Uani 1 1 d U . .
H39A H 1.2688 0.3174 0.1417 0.192 Uiso 1 1 calc R . .
H39B H 1.3223 0.2358 0.1576 0.192 Uiso 1 1 calc R . .
H39C H 1.2571 0.2779 0.2184 0.192 Uiso 1 1 calc R . .
C40 C 1.1869(13) 0.1701(11) 0.1826(12) 0.113(7) Uani 1 1 d U . .
H40A H 1.1889 0.1636 0.2322 0.170 Uiso 1 1 calc R . .
H40B H 1.2441 0.1407 0.1595 0.170 Uiso 1 1 calc R . .
H40C H 1.1327 0.1558 0.1741 0.170 Uiso 1 1 calc R . .
C41 C 1.2954(15) 0.4745(12) 0.1650(11) 0.131(9) Uani 1 1 d . . .
H41A H 1.2729 0.4801 0.1208 0.197 Uiso 1 1 calc R . .
H41B H 1.3554 0.4392 0.1640 0.197 Uiso 1 1 calc R . .
H41C H 1.3033 0.5202 0.1735 0.197 Uiso 1 1 calc R . .
C42 C 1.1488(15) 0.5070(13) 0.2453(10) 0.087(5) Uani 1 1 d U . .
C43 C 1.0788(15) 0.4796(10) 0.2893(11) 0.091(6) Uani 1 1 d U . .
H43 H 1.0868 0.4297 0.2999 0.109 Uiso 1 1 calc R . .
C44 C 0.9968(13) 0.5261(9) 0.3178(11) 0.091(5) Uani 1 1 d U . .
H44 H 0.9485 0.5086 0.3472 0.109 Uiso 1 1 calc R . .
C45 C 0.9892(12) 0.6014(10) 0.3005(9) 0.071(5) Uani 1 1 d U . .
C46 C 1.0615(14) 0.6262(11) 0.2578(11) 0.097(6) Uani 1 1 d U . .
H46 H 1.0565 0.6759 0.2477 0.117 Uiso 1 1 calc R . .
C47 C 1.1428(13) 0.5771(9) 0.2292(10) 0.081(5) Uani 1 1 d U . .
H47 H 1.1917 0.5936 0.1995 0.097 Uiso 1 1 calc R . .
C48 C 0.9028(15) 0.6516(9) 0.3264(10) 0.073(5) Uani 1 1 d U . .
H48 H 0.9012 0.7008 0.3172 0.088 Uiso 1 1 calc R . .
C49 C 0.6758(14) 0.6727(10) 0.4186(9) 0.057(5) Uani 1 1 d . . .
C50 C 0.5738(14) 0.5895(10) 0.4748(11) 0.106(7) Uani 1 1 d . . .
H50A H 0.5190 0.6234 0.4587 0.159 Uiso 1 1 calc R . .
H50B H 0.5731 0.5927 0.5235 0.159 Uiso 1 1 calc R . .
H50C H 0.5725 0.5412 0.4690 0.159 Uiso 1 1 calc R . .
C51 C 0.3948(19) 0.3305(12) 0.3060(15) 0.156(12) Uani 1 1 d . . .
H51A H 0.3995 0.2844 0.2909 0.234 Uiso 1 1 calc R . .
H51B H 0.3311 0.3600 0.3052 0.234 Uiso 1 1 calc R . .
H51C H 0.4099 0.3231 0.3528 0.234 Uiso 1 1 calc R . .
C52 C 0.4645(17) 0.4342(11) 0.2704(13) 0.095(6) Uani 1 1 d U . .
C53 C 0.4045(16) 0.4693(10) 0.3231(11) 0.095(6) Uani 1 1 d U . .
H53 H 0.3592 0.4481 0.3522 0.114 Uiso 1 1 calc R . .
C54 C 0.4132(14) 0.5391(10) 0.3323(9) 0.087(5) Uani 1 1 d U . .
H54 H 0.3702 0.5662 0.3651 0.104 Uiso 1 1 calc R . .
C55 C 0.4847(14) 0.5653(8) 0.2925(10) 0.066(4) Uani 1 1 d U . .
C56 C 0.5468(12) 0.5274(10) 0.2392(9) 0.079(5) Uani 1 1 d U . .
H56 H 0.5942 0.5470 0.2109 0.094 Uiso 1 1 calc R . .
C57 C 0.5357(14) 0.4609(10) 0.2298(12) 0.088(5) Uani 1 1 d U . .
H57 H 0.5768 0.4343 0.1958 0.105 Uiso 1 1 calc R . .
C58 C 0.4971(13) 0.6327(10) 0.3077(9) 0.068(5) Uani 1 1 d U . .
H58 H 0.4540 0.6567 0.3426 0.081 Uiso 1 1 calc R . .
C59 C 0.6465(15) 0.7526(9) 0.2600(11) 0.062(5) Uani 1 1 d . . .
C60 C 0.7904(14) 0.7592(10) 0.1761(10) 0.102(7) Uani 1 1 d . . .
H60A H 0.8114 0.7443 0.1300 0.153 Uiso 1 1 calc R . .
H60B H 0.8429 0.7450 0.2023 0.153 Uiso 1 1 calc R . .
H60C H 0.7666 0.8110 0.1725 0.153 Uiso 1 1 calc R . .
C61 C 0.7768(15) 0.9494(10) 0.2812(10) 0.102(7) Uani 1 1 d U . .
H61A H 0.8261 0.9262 0.2469 0.154 Uiso 1 1 calc R . .
H61B H 0.7853 0.9964 0.2847 0.154 Uiso 1 1 calc R . .
H61C H 0.7158 0.9547 0.2674 0.154 Uiso 1 1 calc R . .
C62 C 0.7818(12) 0.9036(9) 0.3518(11) 0.070(5) Uani 1 1 d U . .
C63 C 0.8597(13) 0.8413(11) 0.3623(10) 0.078(5) Uani 1 1 d U . .
H63 H 0.9099 0.8315 0.3258 0.094 Uiso 1 1 calc R . .
C64 C 0.8629(14) 0.7952(11) 0.4247(10) 0.083(5) Uani 1 1 d U . .
H64 H 0.9151 0.7556 0.4279 0.100 Uiso 1 1 calc R . .
C65 C 0.7898(14) 0.8055(11) 0.4847(11) 0.084(5) Uani 1 1 d U . .
C66 C 0.7154(16) 0.8684(13) 0.4761(9) 0.098(6) Uani 1 1 d U . .
H66 H 0.6679 0.8797 0.5140 0.117 Uiso 1 1 calc R . .
C67 C 0.7098(13) 0.9153(10) 0.4118(10) 0.076(5) Uani 1 1 d U . .
H67 H 0.6576 0.9549 0.4088 0.092 Uiso 1 1 calc R . .
C68 C 0.7911(19) 0.7562(18) 0.5548(12) 0.152(8) Uani 1 1 d U . .
H68 H 0.7247 0.7583 0.5756 0.183 Uiso 1 1 calc R . .
C69 C 0.838(3) 0.6810(17) 0.5495(17) 0.257(17) Uani 1 1 d U . .
H69A H 0.7923 0.6522 0.5617 0.385 Uiso 1 1 calc R . .
H69B H 0.8848 0.6652 0.5810 0.385 Uiso 1 1 calc R . .
H69C H 0.8694 0.6755 0.5023 0.385 Uiso 1 1 calc R . .
C70 C 0.833(2) 0.787(2) 0.6010(14) 0.239(15) Uani 1 1 d U . .
H70A H 0.9006 0.7695 0.5930 0.359 Uiso 1 1 calc R . .
H70B H 0.8089 0.7724 0.6489 0.359 Uiso 1 1 calc R . .
H70C H 0.8156 0.8388 0.5917 0.359 Uiso 1 1 calc R . .
C71 C 0.3603(14) 0.8012(12) 0.5227(11) 0.127(8) Uani 1 1 d U . .
H71A H 0.3853 0.7495 0.5285 0.191 Uiso 1 1 calc R . .
H71B H 0.2950 0.8129 0.5444 0.191 Uiso 1 1 calc R . .
H71C H 0.3968 0.8239 0.5442 0.191 Uiso 1 1 calc R . .
C72 C 0.3663(12) 0.8286(11) 0.4450(10) 0.075(5) Uani 1 1 d U . .
C73 C 0.3446(12) 0.7912(9) 0.3979(10) 0.069(5) Uani 1 1 d U . .
H73 H 0.3228 0.7495 0.4138 0.083 Uiso 1 1 calc R . .
C74 C 0.3552(12) 0.8154(10) 0.3279(11) 0.081(5) Uani 1 1 d U . .
H74 H 0.3398 0.7875 0.2991 0.097 Uiso 1 1 calc R . .
C75 C 0.3854(15) 0.8752(12) 0.2944(12) 0.092(5) Uani 1 1 d U . .
C76 C 0.4061(13) 0.9137(10) 0.3420(12) 0.089(6) Uani 1 1 d U . .
H76 H 0.4270 0.9555 0.3240 0.107 Uiso 1 1 calc R . .
C77 C 0.3978(12) 0.8939(10) 0.4164(14) 0.095(6) Uani 1 1 d U . .
H77 H 0.4122 0.9221 0.4455 0.114 Uiso 1 1 calc R . .
C78 C 0.404(2) 0.9004(16) 0.2151(14) 0.147(8) Uani 1 1 d U . .
H78 H 0.4678 0.9094 0.2055 0.177 Uiso 1 1 calc R . .
C79 C 0.4049(18) 0.8473(15) 0.1714(12) 0.158(11) Uani 1 1 d U . .
H79A H 0.4574 0.8061 0.1784 0.237 Uiso 1 1 calc R . .
H79B H 0.4117 0.8679 0.1231 0.237 Uiso 1 1 calc R . .
H79C H 0.3463 0.8322 0.1833 0.237 Uiso 1 1 calc R . .
C80 C 0.3323(19) 0.9754(13) 0.2007(13) 0.178(11) Uani 1 1 d U . .
H80A H 0.2696 0.9683 0.2031 0.266 Uiso 1 1 calc R . .
H80B H 0.3517 0.9982 0.1549 0.266 Uiso 1 1 calc R . .
H80C H 0.3316 1.0059 0.2354 0.266 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.432(5) . ?
Ru1 S2 2.415(4) . ?
Ru1 N5 2.091(13) . ?
Ru1 C22 2.203(17) . ?
Ru1 C23 2.170(15) . ?
Ru1 C24 2.169(17) . ?
Ru1 C25 2.196(19) . ?
Ru1 C26 2.187(18) . ?
Ru1 C27 2.180(16) . ?
Ru2 S1 2.422(4) . ?
Ru2 S2 2.423(5) . ?
Ru2 N2 2.124(13) . ?
Ru2 C32 2.244(17) . ?
Ru2 C33 2.217(16) . ?
Ru2 C34 2.187(16) . ?
Ru2 C35 2.180(17) . ?
Ru2 C36 2.155(18) . ?
Ru2 C37 2.215(15) . ?
Ru3 S3 2.428(5) . ?
Ru3 S4 2.412(5) . ?
Ru3 N8 2.128(14) . ?
Ru3 C62 2.271(18) . ?
Ru3 C63 2.225(17) . ?
Ru3 C64 2.167(19) . ?
Ru3 C65 2.171(19) . ?
Ru3 C66 2.159(17) . ?
Ru3 C67 2.188(16) . ?
Ru4 S3 2.422(5) . ?
Ru4 S4 2.426(4) . ?
Ru4 N11 2.103(12) . ?
Ru4 C72 2.223(17) . ?
Ru4 C73 2.201(18) . ?
Ru4 C74 2.142(19) . ?
Ru4 C75 2.22(2) . ?
Ru4 C76 2.144(17) . ?
Ru4 C77 2.189(17) . ?
S1 C9 1.76(2) . ?
S2 C19 1.753(18) . ?
S3 C49 1.778(17) . ?
S4 C59 1.790(17) . ?
P1 F1 1.528(16) . ?
P1 F2 1.568(11) . ?
P1 F3 1.547(15) . ?
P1 F4 1.561(17) . ?
P1 F5 1.577(12) . ?
P1 F6 1.537(15) . ?
P2 F7 1.593(16) . ?
P2 F8 1.519(18) . ?
P2 F9 1.516(17) . ?
P2 F10 1.519(19) . ?
P2 F11 1.55(2) . ?
P2 F12 1.529(19) . ?
P3 F13 1.527(12) . ?
P3 F14 1.585(10) . ?
P3 F15 1.589(11) . ?
P3 F16 1.587(11) . ?
P3 F17 1.596(11) . ?
P3 F18 1.574(13) . ?
P4 F19 1.570(17) . ?
P4 F20 1.558(14) . ?
P4 F21 1.506(19) . ?
P4 F22 1.482(17) . ?
P4 F23 1.554(15) . ?
P4 F24 1.567(17) . ?
O1 C1 1.34(3) . ?
O1 C2 1.37(2) . ?
O2 C11 1.39(3) . ?
O2 C12 1.45(2) . ?
O3 C41 1.45(2) . ?
O3 C42 1.42(2) . ?
O4 C51 1.43(3) . ?
O4 C52 1.38(2) . ?
N1 N2 1.350(18) . ?
N1 C8 1.26(2) . ?
N2 C9 1.33(2) . ?
N3 H3 0.8600 . ?
N3 C9 1.31(2) . ?
N3 C10 1.48(2) . ?
N4 N5 1.432(17) . ?
N4 C18 1.271(19) . ?
N5 C19 1.299(19) . ?
N6 H6 0.8600 . ?
N6 C19 1.35(2) . ?
N6 C20 1.46(2) . ?
N7 N8 1.398(17) . ?
N7 C48 1.269(19) . ?
N8 C49 1.32(2) . ?
N9 H9 0.8600 . ?
N9 C49 1.31(2) . ?
N9 C50 1.49(2) . ?
N10 H10 0.8600 . ?
N10 N11 1.428(17) . ?
N10 C58 1.295(18) . ?
N11 C59 1.32(2) . ?
N12 H12 0.8600 . ?
N12 C59 1.31(2) . ?
N12 C60 1.456(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.39(3) . ?
C2 C7 1.42(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.41(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.35(2) . ?
C5 C6 1.41(2) . ?
C5 C8 1.46(2) . ?
C6 H6A 0.9300 . ?
C6 C7 1.38(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.37(3) . ?
C12 C17 1.37(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.37(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.37(2) . ?
C15 C16 1.36(3) . ?
C15 C18 1.41(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.39(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.59(2) . ?
C22 C23 1.37(2) . ?
C22 C27 1.38(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.41(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.36(2) . ?
C25 C26 1.39(3) . ?
C25 C28 1.57(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.41(2) . ?
C27 H27 0.9300 . ?
C28 H28 0.9800 . ?
C28 C29 1.46(3) . ?
C28 C30 1.58(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.55(2) . ?
C32 C33 1.43(2) . ?
C32 C37 1.37(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.42(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.39(2) . ?
C35 C36 1.37(2) . ?
C35 C38 1.52(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.45(2) . ?
C37 H37 0.9300 . ?
C38 H38 0.9800 . ?
C38 C39 1.54(2) . ?
C38 C40 1.50(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.38(2) . ?
C42 C47 1.32(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.38(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.41(2) . ?
C45 C46 1.37(2) . ?
C45 C48 1.44(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.40(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.37(3) . ?
C52 C57 1.36(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.43(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.35(2) . ?
C55 C56 1.41(2) . ?
C55 C58 1.44(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.38(2) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 C62 1.51(2) . ?
C62 C63 1.44(2) . ?
C62 C67 1.43(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.39(2) . ?
C64 H64 0.9300 . ?
C64 C65 1.44(2) . ?
C65 C66 1.41(3) . ?
C65 C68 1.53(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.43(2) . ?
C67 H67 0.9300 . ?
C68 H68 0.9800 . ?
C68 C69 1.44(4) . ?
C68 C70 1.45(4) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C72 1.52(2) . ?
C72 C73 1.38(2) . ?
C72 C77 1.45(2) . ?
C73 H73 0.9300 . ?
C73 C74 1.36(2) . ?
C74 H74 0.9300 . ?
C74 C75 1.37(2) . ?
C75 C76 1.40(3) . ?
C75 C78 1.54(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.43(3) . ?
C77 H77 0.9300 . ?
C78 H78 0.9800 . ?
C78 C79 1.43(3) . ?
C78 C80 1.56(3) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 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
S2 Ru1 S1 82.06(15) . . ?
N5 Ru1 S1 89.3(4) . . ?
N5 Ru1 S2 66.8(4) . . ?
N5 Ru1 C22 168.6(7) . . ?
N5 Ru1 C23 151.8(7) . . ?
N5 Ru1 C24 116.7(7) . . ?
N5 Ru1 C25 98.3(6) . . ?
N5 Ru1 C26 104.2(7) . . ?
N5 Ru1 C27 132.0(7) . . ?
C22 Ru1 S1 90.1(5) . . ?
C22 Ru1 S2 124.3(5) . . ?
C23 Ru1 S1 113.2(5) . . ?
C23 Ru1 S2 98.4(5) . . ?
C23 Ru1 C22 36.4(6) . . ?
C23 Ru1 C25 66.6(7) . . ?
C23 Ru1 C26 78.6(7) . . ?
C23 Ru1 C27 66.1(6) . . ?
C24 Ru1 S1 150.8(7) . . ?
C24 Ru1 S2 95.6(5) . . ?
C24 Ru1 C22 67.1(7) . . ?
C24 Ru1 C23 38.0(6) . . ?
C24 Ru1 C25 36.2(7) . . ?
C24 Ru1 C26 66.2(8) . . ?
C24 Ru1 C27 79.0(7) . . ?
C25 Ru1 S1 159.6(6) . . ?
C25 Ru1 S2 118.4(6) . . ?
C25 Ru1 C22 78.7(7) . . ?
C26 Ru1 S1 122.7(7) . . ?
C26 Ru1 S2 154.5(7) . . ?
C26 Ru1 C22 66.8(7) . . ?
C26 Ru1 C25 37.1(7) . . ?
C27 Ru1 S1 93.7(5) . . ?
C27 Ru1 S2 160.9(5) . . ?
C27 Ru1 C22 36.8(6) . . ?
C27 Ru1 C25 67.1(7) . . ?
C27 Ru1 C26 37.5(6) . . ?
S1 Ru2 S2 82.11(15) . . ?
N2 Ru2 S1 65.4(5) . . ?
N2 Ru2 S2 89.2(4) . . ?
N2 Ru2 C32 142.7(7) . . ?
N2 Ru2 C33 175.0(6) . . ?
N2 Ru2 C34 138.4(6) . . ?
N2 Ru2 C35 107.7(6) . . ?
N2 Ru2 C36 96.7(6) . . ?
N2 Ru2 C37 112.0(6) . . ?
C32 Ru2 S1 150.8(5) . . ?
C32 Ru2 S2 89.6(5) . . ?
C33 Ru2 S1 115.5(5) . . ?
C33 Ru2 S2 95.8(5) . . ?
C33 Ru2 C32 37.4(6) . . ?
C34 Ru2 S1 94.5(5) . . ?
C34 Ru2 S2 125.5(5) . . ?
C34 Ru2 C32 67.8(6) . . ?
C34 Ru2 C33 37.5(6) . . ?
C34 Ru2 C37 79.4(6) . . ?
C35 Ru2 S1 100.3(4) . . ?
C35 Ru2 S2 162.4(5) . . ?
C35 Ru2 C32 79.9(6) . . ?
C35 Ru2 C33 67.3(7) . . ?
C35 Ru2 C34 37.3(6) . . ?
C35 Ru2 C37 68.0(6) . . ?
C36 Ru2 S1 128.4(5) . . ?
C36 Ru2 S2 148.5(5) . . ?
C36 Ru2 C32 67.3(6) . . ?
C36 Ru2 C33 78.9(7) . . ?
C36 Ru2 C34 66.6(7) . . ?
C36 Ru2 C35 36.7(6) . . ?
C36 Ru2 C37 38.7(6) . . ?
C37 Ru2 S1 167.1(5) . . ?
C37 Ru2 S2 110.7(5) . . ?
C37 Ru2 C32 35.8(6) . . ?
C37 Ru2 C33 66.0(6) . . ?
S4 Ru3 S3 81.58(15) . . ?
N8 Ru3 S3 67.3(5) . . ?
N8 Ru3 S4 91.0(4) . . ?
N8 Ru3 C62 142.7(6) . . ?
N8 Ru3 C63 110.8(7) . . ?
N8 Ru3 C64 95.1(7) . . ?
N8 Ru3 C65 104.2(7) . . ?
N8 Ru3 C66 136.7(7) . . ?
N8 Ru3 C67 173.7(6) . . ?
C62 Ru3 S3 148.4(5) . . ?
C62 Ru3 S4 87.0(5) . . ?
C63 Ru3 S3 168.7(5) . . ?
C63 Ru3 S4 109.7(5) . . ?
C63 Ru3 C62 37.3(6) . . ?
C64 Ru3 S3 132.0(6) . . ?
C64 Ru3 S4 145.3(6) . . ?
C64 Ru3 C62 67.8(7) . . ?
C64 Ru3 C63 36.8(6) . . ?
C64 Ru3 C65 38.7(6) . . ?
C64 Ru3 C67 79.3(7) . . ?
C65 Ru3 S3 100.4(6) . . ?
C65 Ru3 S4 164.4(6) . . ?
C65 Ru3 C62 83.4(7) . . ?
C65 Ru3 C63 68.9(7) . . ?
C65 Ru3 C67 69.6(7) . . ?
C66 Ru3 S3 94.9(5) . . ?
C66 Ru3 S4 126.6(7) . . ?
C66 Ru3 C62 68.8(7) . . ?
C66 Ru3 C63 79.0(7) . . ?
C66 Ru3 C64 67.2(8) . . ?
C66 Ru3 C65 38.0(7) . . ?
C66 Ru3 C67 38.3(7) . . ?
C67 Ru3 S3 114.4(5) . . ?
C67 Ru3 S4 95.3(5) . . ?
C67 Ru3 C62 37.4(6) . . ?
C67 Ru3 C63 66.2(7) . . ?
S3 Ru4 S4 81.43(15) . . ?
N11 Ru4 S3 89.8(4) . . ?
N11 Ru4 S4 65.6(5) . . ?
N11 Ru4 C72 145.6(8) . . ?
N11 Ru4 C73 113.6(7) . . ?
N11 Ru4 C74 97.7(6) . . ?
N11 Ru4 C75 102.9(7) . . ?
N11 Ru4 C76 133.3(7) . . ?
N11 Ru4 C77 171.8(8) . . ?
C72 Ru4 S3 89.9(5) . . ?
C72 Ru4 S4 148.0(6) . . ?
C73 Ru4 S3 111.2(5) . . ?
C73 Ru4 S4 167.4(5) . . ?
C73 Ru4 C72 36.4(6) . . ?
C73 Ru4 C75 67.8(7) . . ?
C74 Ru4 S3 146.7(6) . . ?
C74 Ru4 S4 131.1(6) . . ?
C74 Ru4 C72 66.0(7) . . ?
C74 Ru4 C73 36.6(6) . . ?
C74 Ru4 C75 36.5(6) . . ?
C74 Ru4 C76 64.4(7) . . ?
C74 Ru4 C77 77.7(7) . . ?
C75 Ru4 S3 166.6(6) . . ?
C75 Ru4 S4 99.8(6) . . ?
C75 Ru4 C72 82.1(7) . . ?
C76 Ru4 S3 129.6(7) . . ?
C76 Ru4 S4 93.3(5) . . ?
C76 Ru4 C72 68.8(7) . . ?
C76 Ru4 C73 78.3(7) . . ?
C76 Ru4 C75 37.3(7) . . ?
C76 Ru4 C77 38.6(7) . . ?
C77 Ru4 S3 97.7(6) . . ?
C77 Ru4 S4 112.2(6) . . ?
C77 Ru4 C72 38.3(7) . . ?
C77 Ru4 C73 66.6(7) . . ?
C77 Ru4 C75 69.4(8) . . ?
Ru2 S1 Ru1 96.10(15) . . ?
C9 S1 Ru1 108.3(6) . . ?
C9 S1 Ru2 82.8(8) . . ?
Ru1 S2 Ru2 96.52(16) . . ?
C19 S2 Ru1 79.8(7) . . ?
C19 S2 Ru2 107.7(6) . . ?
Ru4 S3 Ru3 97.33(16) . . ?
C49 S3 Ru3 80.0(8) . . ?
C49 S3 Ru4 108.2(5) . . ?
Ru3 S4 Ru4 97.64(16) . . ?
C59 S4 Ru3 107.6(6) . . ?
C59 S4 Ru4 82.2(7) . . ?
F1 P1 F2 91.4(8) . . ?
F1 P1 F3 91.5(10) . . ?
F1 P1 F4 178.5(11) . . ?
F1 P1 F5 88.7(8) . . ?
F1 P1 F6 91.4(12) . . ?
F2 P1 F5 177.9(9) . . ?
F3 P1 F2 88.6(8) . . ?
F3 P1 F4 89.7(12) . . ?
F3 P1 F5 89.3(8) . . ?
F4 P1 F2 89.5(8) . . ?
F4 P1 F5 90.4(9) . . ?
F6 P1 F2 90.7(8) . . ?
F6 P1 F3 177.1(12) . . ?
F6 P1 F4 87.4(10) . . ?
F6 P1 F5 91.4(8) . . ?
F8 P2 F7 93.6(10) . . ?
F8 P2 F10 177.6(12) . . ?
F8 P2 F11 86.0(12) . . ?
F8 P2 F12 93.7(16) . . ?
F9 P2 F7 175.4(15) . . ?
F9 P2 F8 89.3(13) . . ?
F9 P2 F10 88.4(12) . . ?
F9 P2 F11 88.4(11) . . ?
F9 P2 F12 91.9(13) . . ?
F10 P2 F7 88.6(12) . . ?
F10 P2 F11 93.4(16) . . ?
F10 P2 F12 86.9(13) . . ?
F11 P2 F7 88.3(11) . . ?
F12 P2 F7 91.5(11) . . ?
F12 P2 F11 179.6(13) . . ?
F13 P3 F14 87.8(7) . . ?
F13 P3 F15 88.6(7) . . ?
F13 P3 F16 93.0(8) . . ?
F13 P3 F17 92.4(7) . . ?
F13 P3 F18 178.1(8) . . ?
F14 P3 F15 89.1(6) . . ?
F14 P3 F16 179.1(8) . . ?
F14 P3 F17 90.2(6) . . ?
F15 P3 F17 178.7(8) . . ?
F16 P3 F15 91.4(7) . . ?
F16 P3 F17 89.4(6) . . ?
F18 P3 F14 90.6(7) . . ?
F18 P3 F15 90.3(7) . . ?
F18 P3 F16 88.6(7) . . ?
F18 P3 F17 88.7(6) . . ?
F20 P4 F19 90.0(9) . . ?
F20 P4 F24 90.4(9) . . ?
F21 P4 F19 85.7(10) . . ?
F21 P4 F20 88.1(10) . . ?
F21 P4 F23 94.6(11) . . ?
F21 P4 F24 174.9(14) . . ?
F22 P4 F19 177.9(13) . . ?
F22 P4 F20 88.4(9) . . ?
F22 P4 F21 95.6(14) . . ?
F22 P4 F23 95.9(10) . . ?
F22 P4 F24 89.3(12) . . ?
F23 P4 F19 85.6(9) . . ?
F23 P4 F20 174.6(12) . . ?
F23 P4 F24 86.5(10) . . ?
F24 P4 F19 89.4(12) . . ?
C1 O1 C2 122(2) . . ?
C11 O2 C12 121(2) . . ?
C42 O3 C41 114.6(16) . . ?
C52 O4 C51 120(2) . . ?
C8 N1 N2 117.1(16) . . ?
N1 N2 Ru2 137.9(13) . . ?
C9 N2 Ru2 106.3(13) . . ?
C9 N2 N1 115.4(15) . . ?
C9 N3 H3 119.6 . . ?
C9 N3 C10 120.8(16) . . ?
C10 N3 H3 119.6 . . ?
C18 N4 N5 115.4(15) . . ?
N4 N5 Ru1 140.0(11) . . ?
C19 N5 Ru1 104.4(13) . . ?
C19 N5 N4 115.4(14) . . ?
C19 N6 H6 118.2 . . ?
C19 N6 C20 123.6(16) . . ?
C20 N6 H6 118.2 . . ?
C48 N7 N8 116.7(15) . . ?
N7 N8 Ru3 138.9(12) . . ?
C49 N8 Ru3 103.5(13) . . ?
C49 N8 N7 116.9(15) . . ?
C49 N9 H9 118.0 . . ?
C49 N9 C50 123.9(17) . . ?
C50 N9 H9 118.0 . . ?
N11 N10 H10 120.6 . . ?
C58 N10 H10 120.6 . . ?
C58 N10 N11 118.8(14) . . ?
N10 N11 Ru4 136.4(12) . . ?
C59 N11 Ru4 108.1(12) . . ?
C59 N11 N10 115.5(14) . . ?
C59 N12 H12 117.8 . . ?
C59 N12 C60 124.4(15) . . ?
C60 N12 H12 117.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 129(2) . . ?
O1 C2 C7 113(2) . . ?
C3 C2 C7 118.6(19) . . ?
C2 C3 H3A 120.8 . . ?
C2 C3 C4 118(2) . . ?
C4 C3 H3A 120.8 . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.4(18) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 118.4(19) . . ?
C4 C5 C8 123.1(18) . . ?
C6 C5 C8 118.5(18) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 C5 119.9(19) . . ?
C7 C6 H6A 120.0 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121(2) . . ?
C6 C7 H7 119.5 . . ?
N1 C8 C5 129.0(19) . . ?
N1 C8 H8 115.5 . . ?
C5 C8 H8 115.5 . . ?
N2 C9 S1 105.4(16) . . ?
N3 C9 S1 128.6(15) . . ?
N3 C9 N2 125.9(17) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 O2 121(2) . . ?
C13 C12 C17 123(2) . . ?
C17 C12 O2 116(2) . . ?
C12 C13 H13 122.3 . . ?
C12 C13 C14 115(2) . . ?
C14 C13 H13 122.3 . . ?
C13 C14 H14 118.1 . . ?
C13 C14 C15 124(2) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C18 124.2(19) . . ?
C16 C15 C14 119(2) . . ?
C16 C15 C18 117(2) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119(2) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 119(2) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N4 C18 C15 122.1(18) . . ?
N4 C18 H18 119.0 . . ?
C15 C18 H18 119.0 . . ?
N5 C19 S2 108.9(15) . . ?
N5 C19 N6 126.3(16) . . ?
N6 C19 S2 124.7(15) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 Ru1 127.2(13) . . ?
C23 C22 Ru1 70.5(10) . . ?
C23 C22 C21 123.0(19) . . ?
C23 C22 C27 119.3(18) . . ?
C27 C22 Ru1 70.7(10) . . ?
C27 C22 C21 118(2) . . ?
Ru1 C23 H23 128.6 . . ?
C22 C23 Ru1 73.1(10) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(17) . . ?
C24 C23 Ru1 71.0(10) . . ?
C24 C23 H23 119.6 . . ?
Ru1 C24 H24 128.2 . . ?
C23 C24 Ru1 71.0(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 Ru1 73.0(11) . . ?
C25 C24 C23 120.0(18) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 Ru1 70.9(12) . . ?
C24 C25 C26 120(2) . . ?
C24 C25 C28 124(2) . . ?
C26 C25 Ru1 71.1(11) . . ?
C26 C25 C28 116(2) . . ?
C28 C25 Ru1 131.9(14) . . ?
Ru1 C26 H26 129.4 . . ?
C25 C26 Ru1 71.8(12) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(19) . . ?
C27 C26 Ru1 71.0(10) . . ?
C27 C26 H26 120.2 . . ?
Ru1 C27 H27 128.3 . . ?
C22 C27 Ru1 72.5(10) . . ?
C22 C27 C26 120.2(18) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 Ru1 71.5(11) . . ?
C26 C27 H27 119.9 . . ?
C25 C28 H28 110.6 . . ?
C25 C28 C30 104(2) . . ?
C29 C28 C25 112(2) . . ?
C29 C28 H28 110.6 . . ?
C29 C28 C30 109(3) . . ?
C30 C28 H28 110.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 Ru2 128.8(12) . . ?
C33 C32 Ru2 70.3(9) . . ?
C33 C32 C31 116.8(17) . . ?
C37 C32 Ru2 70.9(10) . . ?
C37 C32 C31 124.2(17) . . ?
C37 C32 C33 118.9(17) . . ?
Ru2 C33 H33 130.4 . . ?
C32 C33 Ru2 72.3(10) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 Ru2 70.1(9) . . ?
C34 C33 C32 120.3(17) . . ?
C34 C33 H33 119.8 . . ?
Ru2 C34 H34 128.8 . . ?
C33 C34 Ru2 72.4(10) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 Ru2 71.1(10) . . ?
C35 C34 C33 120.1(17) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 Ru2 71.6(10) . . ?
C34 C35 C38 119.6(16) . . ?
C36 C35 Ru2 70.7(10) . . ?
C36 C35 C34 119.6(17) . . ?
C36 C35 C38 120.8(17) . . ?
C38 C35 Ru2 128.8(13) . . ?
Ru2 C36 H36 127.4 . . ?
C35 C36 Ru2 72.6(11) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(17) . . ?
C37 C36 Ru2 72.8(10) . . ?
C37 C36 H36 119.3 . . ?
Ru2 C37 H37 130.7 . . ?
C32 C37 Ru2 73.3(10) . . ?
C32 C37 C36 119.6(16) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 Ru2 68.4(9) . . ?
C36 C37 H37 120.2 . . ?
C35 C38 H38 106.8 . . ?
C35 C38 C39 109.5(17) . . ?
C39 C38 H38 106.8 . . ?
C40 C38 C35 116.7(17) . . ?
C40 C38 H38 106.8 . . ?
C40 C38 C39 109.8(18) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 O3 112(2) . . ?
C47 C42 O3 125.4(19) . . ?
C47 C42 C43 123(2) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(19) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 121.4 . . ?
C43 C44 C45 117.2(18) . . ?
C45 C44 H44 121.4 . . ?
C44 C45 C48 118.9(18) . . ?
C46 C45 C44 120.6(16) . . ?
C46 C45 C48 120.4(18) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(18) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 118.7(19) . . ?
C42 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
N7 C48 C45 125.2(17) . . ?
N7 C48 H48 117.4 . . ?
C45 C48 H48 117.4 . . ?
N8 C49 S3 109.1(15) . . ?
N9 C49 S3 124.5(16) . . ?
N9 C49 N8 126.2(16) . . ?
N9 C50 H50A 109.5 . . ?
N9 C50 H50B 109.5 . . ?
N9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O4 C51 H51A 109.5 . . ?
O4 C51 H51B 109.5 . . ?
O4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 O4 121(2) . . ?
C57 C52 O4 117(2) . . ?
C57 C52 C53 123(2) . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118(2) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 118.9(19) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 121.5(17) . . ?
C54 C55 C58 117.6(18) . . ?
C56 C55 C58 120.9(18) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.6(18) . . ?
C57 C56 H56 120.7 . . ?
C52 C57 C56 120(2) . . ?
C52 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
N10 C58 C55 122.8(17) . . ?
N10 C58 H58 118.6 . . ?
C55 C58 H58 118.6 . . ?
N11 C59 S4 103.9(15) . . ?
N12 C59 S4 126.1(14) . . ?
N12 C59 N11 129.9(16) . . ?
N12 C60 H60A 109.5 . . ?
N12 C60 H60B 109.5 . . ?
N12 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C61 C62 Ru3 129.3(12) . . ?
C63 C62 Ru3 69.6(10) . . ?
C63 C62 C61 121.3(17) . . ?
C67 C62 Ru3 68.1(10) . . ?
C67 C62 C61 124.4(17) . . ?
C67 C62 C63 114.3(18) . . ?
Ru3 C63 H63 132.1 . . ?
C62 C63 Ru3 73.1(10) . . ?
C62 C63 H63 118.7 . . ?
C64 C63 Ru3 69.3(11) . . ?
C64 C63 C62 122.6(19) . . ?
C64 C63 H63 118.7 . . ?
Ru3 C64 H64 129.8 . . ?
C63 C64 Ru3 73.9(11) . . ?
C63 C64 H64 118.3 . . ?
C63 C64 C65 123(2) . . ?
C65 C64 Ru3 70.8(11) . . ?
C65 C64 H64 118.3 . . ?
C64 C65 Ru3 70.5(11) . . ?
C64 C65 C68 125(2) . . ?
C66 C65 Ru3 70.5(11) . . ?
C66 C65 C64 114(2) . . ?
C66 C65 C68 121(2) . . ?
C68 C65 Ru3 130.4(16) . . ?
Ru3 C66 H66 131.0 . . ?
C65 C66 Ru3 71.5(12) . . ?
C65 C66 H66 118.6 . . ?
C65 C66 C67 123(2) . . ?
C67 C66 Ru3 72.0(9) . . ?
C67 C66 H66 118.6 . . ?
Ru3 C67 H67 129.5 . . ?
C62 C67 Ru3 74.5(10) . . ?
C62 C67 H67 118.8 . . ?
C66 C67 Ru3 69.8(11) . . ?
C66 C67 C62 122.3(19) . . ?
C66 C67 H67 118.8 . . ?
C65 C68 H68 107.4 . . ?
C69 C68 C65 115(3) . . ?
C69 C68 H68 107.4 . . ?
C69 C68 C70 111(3) . . ?
C70 C68 C65 108(3) . . ?
C70 C68 H68 107.4 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C71 C72 Ru4 128.5(13) . . ?
C73 C72 Ru4 71.0(10) . . ?
C73 C72 C71 121(2) . . ?
C73 C72 C77 116.8(18) . . ?
C77 C72 Ru4 69.6(10) . . ?
C77 C72 C71 122(2) . . ?
Ru4 C73 H73 130.6 . . ?
C72 C73 Ru4 72.6(11) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 Ru4 69.3(11) . . ?
C74 C73 C72 120.0(18) . . ?
C74 C73 H73 120.0 . . ?
Ru4 C74 H74 128.4 . . ?
C73 C74 Ru4 74.1(12) . . ?
C73 C74 H74 115.5 . . ?
C73 C74 C75 129(2) . . ?
C75 C74 Ru4 74.9(12) . . ?
C75 C74 H74 115.5 . . ?
C74 C75 Ru4 68.6(12) . . ?
C74 C75 C76 111(2) . . ?
C74 C75 C78 129(2) . . ?
C76 C75 Ru4 68.4(11) . . ?
C76 C75 C78 119(2) . . ?
C78 C75 Ru4 127.2(16) . . ?
Ru4 C76 H76 128.3 . . ?
C75 C76 Ru4 74.4(12) . . ?
C75 C76 H76 117.5 . . ?
C75 C76 C77 125(2) . . ?
C77 C76 Ru4 72.4(10) . . ?
C77 C76 H76 117.5 . . ?
Ru4 C77 H77 130.2 . . ?
C72 C77 Ru4 72.1(10) . . ?
C72 C77 H77 121.0 . . ?
C76 C77 Ru4 69.0(11) . . ?
C76 C77 C72 118.0(19) . . ?
C76 C77 H77 121.0 . . ?
C75 C78 H78 106.6 . . ?
C75 C78 C80 107(2) . . ?
C79 C78 C75 114(2) . . ?
C79 C78 H78 106.6 . . ?
C79 C78 C80 115(2) . . ?
C80 C78 H78 106.6 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

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
Ru1 S1 C9 N2 -91.7(12) . . . . ?
Ru1 S1 C9 N3 91.8(18) . . . . ?
Ru1 S2 C19 N5 1.1(11) . . . . ?
Ru1 S2 C19 N6 -175.6(15) . . . . ?
Ru1 N5 C19 S2 -1.3(13) . . . . ?
Ru1 N5 C19 N6 175.4(14) . . . . ?
Ru1 C22 C23 C24 -54.7(16) . . . . ?
Ru1 C22 C27 C26 55.3(15) . . . . ?
Ru1 C23 C24 C25 -56.2(17) . . . . ?
Ru1 C24 C25 C26 -53.4(17) . . . . ?
Ru1 C24 C25 C28 128(2) . . . . ?
Ru1 C25 C26 C27 -54.4(15) . . . . ?
Ru1 C25 C28 C29 60(3) . . . . ?
Ru1 C25 C28 C30 178(2) . . . . ?
Ru1 C26 C27 C22 -55.8(15) . . . . ?
Ru2 S1 C9 N2 2.3(11) . . . . ?
Ru2 S1 C9 N3 -174.1(19) . . . . ?
Ru2 S2 C19 N5 -92.5(12) . . . . ?
Ru2 S2 C19 N6 90.7(14) . . . . ?
Ru2 N2 C9 S1 -2.8(13) . . . . ?
Ru2 N2 C9 N3 173.9(17) . . . . ?
Ru2 C32 C33 C34 -53.0(14) . . . . ?
Ru2 C32 C37 C36 52.3(14) . . . . ?
Ru2 C33 C34 C35 -54.8(14) . . . . ?
Ru2 C34 C35 C36 -53.9(15) . . . . ?
Ru2 C34 C35 C38 124.8(16) . . . . ?
Ru2 C35 C36 C37 -56.4(15) . . . . ?
Ru2 C35 C38 C39 -178.8(14) . . . . ?
Ru2 C35 C38 C40 -53(2) . . . . ?
Ru2 C36 C37 C32 -54.5(14) . . . . ?
Ru3 S3 C49 N8 -2.9(11) . . . . ?
Ru3 S3 C49 N9 173.9(16) . . . . ?
Ru3 S4 C59 N11 92.2(11) . . . . ?
Ru3 S4 C59 N12 -86.2(16) . . . . ?
Ru3 N8 C49 S3 3.4(13) . . . . ?
Ru3 N8 C49 N9 -173.3(15) . . . . ?
Ru3 C62 C63 C64 -50.8(16) . . . . ?
Ru3 C62 C67 C66 53.1(15) . . . . ?
Ru3 C63 C64 C65 -53.0(16) . . . . ?
Ru3 C64 C65 C66 -56.7(15) . . . . ?
Ru3 C64 C65 C68 126(2) . . . . ?
Ru3 C65 C66 C67 -52.8(16) . . . . ?
Ru3 C65 C68 C69 62(3) . . . . ?
Ru3 C65 C68 C70 -172.9(19) . . . . ?
Ru3 C66 C67 C62 -55.2(15) . . . . ?
Ru4 S3 C49 N8 91.6(12) . . . . ?
Ru4 S3 C49 N9 -91.6(15) . . . . ?
Ru4 S4 C59 N11 -3.3(11) . . . . ?
Ru4 S4 C59 N12 178.2(16) . . . . ?
Ru4 N11 C59 S4 4.0(13) . . . . ?
Ru4 N11 C59 N12 -177.7(16) . . . . ?
Ru4 C72 C73 C74 -52.7(15) . . . . ?
Ru4 C72 C77 C76 53.3(15) . . . . ?
Ru4 C73 C74 C75 -54.6(19) . . . . ?
Ru4 C74 C75 C76 -54.7(15) . . . . ?
Ru4 C74 C75 C78 121(2) . . . . ?
Ru4 C75 C76 C77 -54.5(18) . . . . ?
Ru4 C75 C78 C79 80(3) . . . . ?
Ru4 C75 C78 C80 -151.2(18) . . . . ?
Ru4 C76 C77 C72 -54.8(14) . . . . ?
S1 Ru1 S2 Ru2 13.56(15) . . . . ?
S1 Ru1 S2 C19 -93.4(6) . . . . ?
S1 Ru1 N5 N4 -102.0(15) . . . . ?
S1 Ru1 N5 C19 82.6(10) . . . . ?
S1 Ru1 C22 C21 -14.4(18) . . . . ?
S1 Ru1 C22 C23 -131.5(11) . . . . ?
S1 Ru1 C22 C27 96.2(11) . . . . ?
S1 Ru1 C23 C22 54.6(12) . . . . ?
S1 Ru1 C23 C24 -173.3(10) . . . . ?
S1 Ru1 C24 C23 12.7(19) . . . . ?
S1 Ru1 C24 C25 143.8(12) . . . . ?
S1 Ru1 C25 C24 -124.3(17) . . . . ?
S1 Ru1 C25 C26 8(2) . . . . ?
S1 Ru1 C25 C28 117(2) . . . . ?
S1 Ru1 C26 C25 -176.5(10) . . . . ?
S1 Ru1 C26 C27 -44.9(12) . . . . ?
S1 Ru1 C27 C22 -85.1(11) . . . . ?
S1 Ru1 C27 C26 143.4(11) . . . . ?
S1 Ru2 S2 Ru1 -13.62(15) . . . . ?
S1 Ru2 S2 C19 67.8(8) . . . . ?
S1 Ru2 N2 N1 173.6(16) . . . . ?
S1 Ru2 N2 C9 2.1(10) . . . . ?
S1 Ru2 C32 C31 82(2) . . . . ?
S1 Ru2 C32 C33 -27.3(17) . . . . ?
S1 Ru2 C32 C37 -159.2(9) . . . . ?
S1 Ru2 C33 C32 165.6(9) . . . . ?
S1 Ru2 C33 C34 -61.5(11) . . . . ?
S1 Ru2 C34 C33 127.2(10) . . . . ?
S1 Ru2 C34 C35 -101.1(10) . . . . ?
S1 Ru2 C35 C34 83.9(10) . . . . ?
S1 Ru2 C35 C36 -144.3(9) . . . . ?
S1 Ru2 C35 C38 -29.8(17) . . . . ?
S1 Ru2 C36 C35 47.1(12) . . . . ?
S1 Ru2 C36 C37 179.1(7) . . . . ?
S1 Ru2 C37 C32 129.1(18) . . . . ?
S1 Ru2 C37 C36 -3(3) . . . . ?
S2 Ru1 S1 Ru2 -13.56(15) . . . . ?
S2 Ru1 S1 C9 70.8(8) . . . . ?
S2 Ru1 N5 N4 176.4(17) . . . . ?
S2 Ru1 N5 C19 1.0(9) . . . . ?
S2 Ru1 C22 C21 66(2) . . . . ?
S2 Ru1 C22 C23 -51.1(13) . . . . ?
S2 Ru1 C22 C27 176.6(9) . . . . ?
S2 Ru1 C23 C22 139.5(11) . . . . ?
S2 Ru1 C23 C24 -88.4(11) . . . . ?
S2 Ru1 C24 C23 96.4(11) . . . . ?
S2 Ru1 C24 C25 -132.4(12) . . . . ?
S2 Ru1 C25 C24 56.6(13) . . . . ?
S2 Ru1 C25 C26 -170.7(10) . . . . ?
S2 Ru1 C25 C28 -62(2) . . . . ?
S2 Ru1 C26 C25 19.3(19) . . . . ?
S2 Ru1 C26 C27 150.9(10) . . . . ?
S2 Ru1 C27 C22 -9(2) . . . . ?
S2 Ru1 C27 C26 -140.1(14) . . . . ?
S2 Ru2 S1 Ru1 13.51(15) . . . . ?
S2 Ru2 S1 C9 -94.3(6) . . . . ?
S2 Ru2 N2 N1 -104.7(15) . . . . ?
S2 Ru2 N2 C9 83.8(11) . . . . ?
S2 Ru2 C32 C31 8.8(17) . . . . ?
S2 Ru2 C32 C33 -100.2(10) . . . . ?
S2 Ru2 C32 C37 127.9(10) . . . . ?
S2 Ru2 C33 C32 81.6(10) . . . . ?
S2 Ru2 C33 C34 -145.6(10) . . . . ?
S2 Ru2 C34 C33 43.7(12) . . . . ?
S2 Ru2 C34 C35 175.4(8) . . . . ?
S2 Ru2 C35 C34 -13(2) . . . . ?
S2 Ru2 C35 C36 119.3(15) . . . . ?
S2 Ru2 C35 C38 -126.2(16) . . . . ?
S2 Ru2 C36 C35 -149.8(9) . . . . ?
S2 Ru2 C36 C37 -17.8(15) . . . . ?
S2 Ru2 C37 C32 -57.5(11) . . . . ?
S2 Ru2 C37 C36 170.2(9) . . . . ?
S3 Ru3 S4 Ru4 10.79(14) . . . . ?
S3 Ru3 S4 C59 -73.4(8) . . . . ?
S3 Ru3 N8 N7 -171.4(18) . . . . ?
S3 Ru3 N8 C49 -2.5(9) . . . . ?
S3 Ru3 C62 C61 -83.0(19) . . . . ?
S3 Ru3 C62 C63 162.6(8) . . . . ?
S3 Ru3 C62 C67 34.2(17) . . . . ?
S3 Ru3 C63 C62 -127(2) . . . . ?
S3 Ru3 C63 C64 9(3) . . . . ?
S3 Ru3 C64 C63 -177.7(9) . . . . ?
S3 Ru3 C64 C65 -42.6(14) . . . . ?
S3 Ru3 C65 C64 149.2(11) . . . . ?
S3 Ru3 C65 C66 -84.6(12) . . . . ?
S3 Ru3 C65 C68 29(2) . . . . ?
S3 Ru3 C66 C65 100.6(12) . . . . ?
S3 Ru3 C66 C67 -124.1(11) . . . . ?
S3 Ru3 C67 C62 -161.2(9) . . . . ?
S3 Ru3 C67 C66 64.9(13) . . . . ?
S3 Ru4 S4 Ru3 -10.82(15) . . . . ?
S3 Ru4 S4 C59 96.0(6) . . . . ?
S3 Ru4 N11 N10 99.6(14) . . . . ?
S3 Ru4 N11 C59 -83.8(11) . . . . ?
S3 Ru4 C72 C71 -12(2) . . . . ?
S3 Ru4 C72 C73 -127.7(11) . . . . ?
S3 Ru4 C72 C77 102.7(12) . . . . ?
S3 Ru4 C73 C72 58.0(11) . . . . ?
S3 Ru4 C73 C74 -169.4(9) . . . . ?
S3 Ru4 C74 C73 18.3(16) . . . . ?
S3 Ru4 C74 C75 157.2(10) . . . . ?
S3 Ru4 C75 C74 -113(3) . . . . ?
S3 Ru4 C75 C76 12(4) . . . . ?
S3 Ru4 C75 C78 123(3) . . . . ?
S3 Ru4 C76 C75 -176.5(10) . . . . ?
S3 Ru4 C76 C77 -40.8(14) . . . . ?
S3 Ru4 C77 C72 -79.9(11) . . . . ?
S3 Ru4 C77 C76 149.4(12) . . . . ?
S4 Ru3 S3 Ru4 -10.80(14) . . . . ?
S4 Ru3 S3 C49 96.5(5) . . . . ?
S4 Ru3 N8 N7 108.2(16) . . . . ?
S4 Ru3 N8 C49 -83.0(11) . . . . ?
S4 Ru3 C62 C61 -14.5(16) . . . . ?
S4 Ru3 C62 C63 -128.8(11) . . . . ?
S4 Ru3 C62 C67 102.8(11) . . . . ?
S4 Ru3 C63 C62 55.8(11) . . . . ?
S4 Ru3 C63 C64 -168.4(10) . . . . ?
S4 Ru3 C64 C63 19.4(17) . . . . ?
S4 Ru3 C64 C65 154.5(10) . . . . ?
S4 Ru3 C65 C64 -115(2) . . . . ?
S4 Ru3 C65 C66 11(3) . . . . ?
S4 Ru3 C65 C68 125(2) . . . . ?
S4 Ru3 C66 C65 -176.3(10) . . . . ?
S4 Ru3 C66 C67 -41.0(14) . . . . ?
S4 Ru3 C67 C62 -78.0(11) . . . . ?
S4 Ru3 C67 C66 148.1(12) . . . . ?
S4 Ru4 S3 Ru3 10.74(14) . . . . ?
S4 Ru4 S3 C49 -71.1(9) . . . . ?
S4 Ru4 N11 N10 -179.7(15) . . . . ?
S4 Ru4 N11 C59 -3.2(10) . . . . ?
S4 Ru4 C72 C71 -86(2) . . . . ?
S4 Ru4 C72 C73 158.8(9) . . . . ?
S4 Ru4 C72 C77 29.2(17) . . . . ?
S4 Ru4 C73 C72 -119(2) . . . . ?
S4 Ru4 C73 C74 14(3) . . . . ?
S4 Ru4 C74 C73 -176.0(8) . . . . ?
S4 Ru4 C74 C75 -37.1(14) . . . . ?
S4 Ru4 C75 C74 152.5(11) . . . . ?
S4 Ru4 C75 C76 -82.4(13) . . . . ?
S4 Ru4 C75 C78 29(2) . . . . ?
S4 Ru4 C76 C75 101.9(13) . . . . ?
S4 Ru4 C76 C77 -122.4(11) . . . . ?
S4 Ru4 C77 C72 -163.8(10) . . . . ?
S4 Ru4 C77 C76 65.6(12) . . . . ?
O1 C2 C3 C4 179.0(18) . . . . ?
O1 C2 C7 C6 -177.2(19) . . . . ?
O2 C12 C13 C14 -179(2) . . . . ?
O2 C12 C17 C16 180(2) . . . . ?
O3 C42 C43 C44 -179.2(17) . . . . ?
O3 C42 C47 C46 -179.8(18) . . . . ?
O4 C52 C53 C54 179.0(17) . . . . ?
O4 C52 C57 C56 -177.5(16) . . . . ?
N1 N2 C9 S1 -176.4(11) . . . . ?
N1 N2 C9 N3 0(3) . . . . ?
N2 Ru2 S1 Ru1 106.2(4) . . . . ?
N2 Ru2 S1 C9 -1.6(7) . . . . ?
N2 Ru2 S2 Ru1 -78.9(5) . . . . ?
N2 Ru2 S2 C19 2.5(9) . . . . ?
N2 Ru2 C32 C31 -79(2) . . . . ?
N2 Ru2 C32 C33 171.7(10) . . . . ?
N2 Ru2 C32 C37 39.8(16) . . . . ?
N2 Ru2 C33 C32 -95(8) . . . . ?
N2 Ru2 C33 C34 37(8) . . . . ?
N2 Ru2 C34 C33 -175.4(10) . . . . ?
N2 Ru2 C34 C35 -43.8(15) . . . . ?
N2 Ru2 C35 C34 151.2(10) . . . . ?
N2 Ru2 C35 C36 -77.0(11) . . . . ?
N2 Ru2 C35 C38 37.5(18) . . . . ?
N2 Ru2 C36 C35 110.9(11) . . . . ?
N2 Ru2 C36 C37 -117.1(10) . . . . ?
N2 Ru2 C37 C32 -155.3(10) . . . . ?
N2 Ru2 C37 C36 72.4(11) . . . . ?
N2 N1 C8 C5 178.9(15) . . . . ?
N4 N5 C19 S2 -178.0(10) . . . . ?
N4 N5 C19 N6 -1(2) . . . . ?
N5 Ru1 S1 Ru2 -80.3(5) . . . . ?
N5 Ru1 S1 C9 4.1(9) . . . . ?
N5 Ru1 S2 Ru2 106.2(4) . . . . ?
N5 Ru1 S2 C19 -0.7(7) . . . . ?
N5 Ru1 C22 C21 -101(3) . . . . ?
N5 Ru1 C22 C23 142(3) . . . . ?
N5 Ru1 C22 C27 9(4) . . . . ?
N5 Ru1 C23 C22 -165.0(13) . . . . ?
N5 Ru1 C23 C24 -33(2) . . . . ?
N5 Ru1 C24 C23 163.3(10) . . . . ?
N5 Ru1 C24 C25 -65.6(14) . . . . ?
N5 Ru1 C25 C24 124.7(13) . . . . ?
N5 Ru1 C25 C26 -102.6(12) . . . . ?
N5 Ru1 C25 C28 6(2) . . . . ?
N5 Ru1 C26 C25 85.0(12) . . . . ?
N5 Ru1 C26 C27 -143.4(10) . . . . ?
N5 Ru1 C27 C22 -177.5(11) . . . . ?
N5 Ru1 C27 C26 51.0(14) . . . . ?
N5 N4 C18 C15 178.8(15) . . . . ?
N7 N8 C49 S3 175.2(11) . . . . ?
N7 N8 C49 N9 -2(3) . . . . ?
N8 Ru3 S3 Ru4 -105.4(4) . . . . ?
N8 Ru3 S3 C49 1.9(7) . . . . ?
N8 Ru3 S4 Ru4 77.6(5) . . . . ?
N8 Ru3 S4 C59 -6.5(9) . . . . ?
N8 Ru3 C62 C61 73(2) . . . . ?
N8 Ru3 C62 C63 -41.1(16) . . . . ?
N8 Ru3 C62 C67 -169.6(11) . . . . ?
N8 Ru3 C63 C62 154.7(10) . . . . ?
N8 Ru3 C63 C64 -69.5(12) . . . . ?
N8 Ru3 C64 C63 118.5(12) . . . . ?
N8 Ru3 C64 C65 -106.4(12) . . . . ?
N8 Ru3 C65 C64 80.3(12) . . . . ?
N8 Ru3 C65 C66 -153.6(12) . . . . ?
N8 Ru3 C65 C68 -40(2) . . . . ?
N8 Ru3 C66 C65 38.9(17) . . . . ?
N8 Ru3 C66 C67 174.2(10) . . . . ?
N8 Ru3 C67 C62 95(6) . . . . ?
N8 Ru3 C67 C66 -39(7) . . . . ?
N8 N7 C48 C45 177.8(16) . . . . ?
N10 N11 C59 S4 -178.6(10) . . . . ?
N10 N11 C59 N12 0(3) . . . . ?
N11 Ru4 S3 Ru3 76.1(5) . . . . ?
N11 Ru4 S3 C49 -5.7(10) . . . . ?
N11 Ru4 S4 Ru3 -104.6(4) . . . . ?
N11 Ru4 S4 C59 2.2(7) . . . . ?
N11 Ru4 C72 C71 77(2) . . . . ?
N11 Ru4 C72 C73 -38.2(16) . . . . ?
N11 Ru4 C72 C77 -167.8(11) . . . . ?
N11 Ru4 C73 C72 157.6(10) . . . . ?
N11 Ru4 C73 C74 -69.8(12) . . . . ?
N11 Ru4 C74 C73 119.8(11) . . . . ?
N11 Ru4 C74 C75 -101.3(13) . . . . ?
N11 Ru4 C75 C74 85.5(13) . . . . ?
N11 Ru4 C75 C76 -149.5(13) . . . . ?
N11 Ru4 C75 C78 -38(2) . . . . ?
N11 Ru4 C76 C75 42.9(17) . . . . ?
N11 Ru4 C76 C77 178.5(10) . . . . ?
N11 Ru4 C77 C72 123(5) . . . . ?
N11 Ru4 C77 C76 -8(5) . . . . ?
N11 N10 C58 C55 -179.8(14) . . . . ?
C1 O1 C2 C3 0(3) . . . . ?
C1 O1 C2 C7 176(2) . . . . ?
C2 C3 C4 C5 -6(3) . . . . ?
C3 C2 C7 C6 -1(3) . . . . ?
C3 C4 C5 C6 5(3) . . . . ?
C3 C4 C5 C8 -177.8(17) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C4 C5 C8 N1 174.2(19) . . . . ?
C5 C6 C7 C2 0(3) . . . . ?
C6 C5 C8 N1 -8(3) . . . . ?
C7 C2 C3 C4 4(3) . . . . ?
C8 N1 N2 Ru2 6(2) . . . . ?
C8 N1 N2 C9 177.0(16) . . . . ?
C8 C5 C6 C7 -179.5(18) . . . . ?
C10 N3 C9 S1 1(3) . . . . ?
C10 N3 C9 N2 -174.5(18) . . . . ?
C11 O2 C12 C13 -8(4) . . . . ?
C11 O2 C12 C17 171(3) . . . . ?
C12 C13 C14 C15 -2(3) . . . . ?
C13 C12 C17 C16 -2(4) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C13 C14 C15 C18 180(2) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
C14 C15 C18 N4 -177.4(19) . . . . ?
C15 C16 C17 C12 1(4) . . . . ?
C16 C15 C18 N4 1(3) . . . . ?
C17 C12 C13 C14 2(4) . . . . ?
C18 N4 N5 Ru1 12(2) . . . . ?
C18 N4 N5 C19 -173.4(15) . . . . ?
C18 C15 C16 C17 -179(2) . . . . ?
C20 N6 C19 S2 -2(2) . . . . ?
C20 N6 C19 N5 -178.3(16) . . . . ?
C21 C22 C23 Ru1 -122.4(17) . . . . ?
C21 C22 C23 C24 -177.1(17) . . . . ?
C21 C22 C27 Ru1 122.7(15) . . . . ?
C21 C22 C27 C26 178.1(16) . . . . ?
C22 Ru1 S1 Ru2 111.1(6) . . . . ?
C22 Ru1 S1 C9 -164.5(9) . . . . ?
C22 Ru1 S2 Ru2 -71.1(7) . . . . ?
C22 Ru1 S2 C19 -178.0(8) . . . . ?
C22 Ru1 N5 N4 -15(4) . . . . ?
C22 Ru1 N5 C19 170(3) . . . . ?
C22 Ru1 C23 C24 132.1(17) . . . . ?
C22 Ru1 C24 C23 -28.5(11) . . . . ?
C22 Ru1 C24 C25 102.6(14) . . . . ?
C22 Ru1 C25 C24 -66.4(13) . . . . ?
C22 Ru1 C25 C26 66.3(12) . . . . ?
C22 Ru1 C25 C28 175(3) . . . . ?
C22 Ru1 C26 C25 -102.4(13) . . . . ?
C22 Ru1 C26 C27 29.2(10) . . . . ?
C22 Ru1 C27 C26 -131.5(17) . . . . ?
C22 C23 C24 Ru1 55.7(16) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C23 Ru1 S1 Ru2 82.2(5) . . . . ?
C23 Ru1 S1 C9 166.6(9) . . . . ?
C23 Ru1 S2 Ru2 -98.9(5) . . . . ?
C23 Ru1 S2 C19 154.2(8) . . . . ?
C23 Ru1 N5 N4 113.9(18) . . . . ?
C23 Ru1 N5 C19 -61.5(18) . . . . ?
C23 Ru1 C22 C21 117(2) . . . . ?
C23 Ru1 C22 C27 -132.4(17) . . . . ?
C23 Ru1 C24 C25 131.2(18) . . . . ?
C23 Ru1 C25 C24 -30.3(12) . . . . ?
C23 Ru1 C25 C26 102.3(13) . . . . ?
C23 Ru1 C25 C28 -149(3) . . . . ?
C23 Ru1 C26 C25 -66.2(12) . . . . ?
C23 Ru1 C26 C27 65.4(11) . . . . ?
C23 Ru1 C27 C22 28.7(11) . . . . ?
C23 Ru1 C27 C26 -102.8(13) . . . . ?
C23 C22 C27 Ru1 -53.0(15) . . . . ?
C23 C22 C27 C26 2(3) . . . . ?
C23 C24 C25 Ru1 55.3(16) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C23 C24 C25 C28 -176.5(18) . . . . ?
C24 Ru1 S1 Ru2 73.7(11) . . . . ?
C24 Ru1 S1 C9 158.1(13) . . . . ?
C24 Ru1 S2 Ru2 -137.1(6) . . . . ?
C24 Ru1 S2 C19 116.0(8) . . . . ?
C24 Ru1 N5 N4 91.9(17) . . . . ?
C24 Ru1 N5 C19 -83.5(13) . . . . ?
C24 Ru1 C22 C21 147(2) . . . . ?
C24 Ru1 C22 C23 29.7(11) . . . . ?
C24 Ru1 C22 C27 -102.6(13) . . . . ?
C24 Ru1 C23 C22 -132.1(17) . . . . ?
C24 Ru1 C25 C26 132.7(19) . . . . ?
C24 Ru1 C25 C28 -119(3) . . . . ?
C24 Ru1 C26 C25 -28.3(12) . . . . ?
C24 Ru1 C26 C27 103.3(12) . . . . ?
C24 Ru1 C27 C22 66.3(12) . . . . ?
C24 Ru1 C27 C26 -65.1(12) . . . . ?
C24 C25 C26 Ru1 53.3(18) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C24 C25 C28 C29 -33(3) . . . . ?
C24 C25 C28 C30 84(3) . . . . ?
C25 Ru1 S1 Ru2 167.2(15) . . . . ?
C25 Ru1 S1 C9 -108.4(17) . . . . ?
C25 Ru1 S2 Ru2 -166.8(6) . . . . ?
C25 Ru1 S2 C19 86.3(8) . . . . ?
C25 Ru1 N5 N4 59.0(17) . . . . ?
C25 Ru1 N5 C19 -116.4(12) . . . . ?
C25 Ru1 C22 C21 -177(2) . . . . ?
C25 Ru1 C22 C23 65.7(12) . . . . ?
C25 Ru1 C22 C27 -66.7(12) . . . . ?
C25 Ru1 C23 C22 -103.2(13) . . . . ?
C25 Ru1 C23 C24 29.0(11) . . . . ?
C25 Ru1 C24 C23 -131.2(18) . . . . ?
C25 Ru1 C26 C27 131.6(17) . . . . ?
C25 Ru1 C27 C22 102.2(12) . . . . ?
C25 Ru1 C27 C26 -29.3(11) . . . . ?
C25 C26 C27 Ru1 54.8(16) . . . . ?
C25 C26 C27 C22 -1(3) . . . . ?
C26 Ru1 S1 Ru2 173.2(6) . . . . ?
C26 Ru1 S1 C9 -102.4(10) . . . . ?
C26 Ru1 S2 Ru2 -179.8(11) . . . . ?
C26 Ru1 S2 C19 73.3(13) . . . . ?
C26 Ru1 N5 N4 21.7(18) . . . . ?
C26 Ru1 N5 C19 -153.7(12) . . . . ?
C26 Ru1 C22 C21 -140(2) . . . . ?
C26 Ru1 C22 C23 102.6(13) . . . . ?
C26 Ru1 C22 C27 -29.8(11) . . . . ?
C26 Ru1 C23 C22 -66.3(12) . . . . ?
C26 Ru1 C23 C24 65.9(12) . . . . ?
C26 Ru1 C24 C23 -102.2(13) . . . . ?
C26 Ru1 C24 C25 28.9(12) . . . . ?
C26 Ru1 C25 C24 -132.7(19) . . . . ?
C26 Ru1 C25 C28 109(3) . . . . ?
C26 Ru1 C27 C22 131.5(17) . . . . ?
C26 C25 C28 C29 148(3) . . . . ?
C26 C25 C28 C30 -95(3) . . . . ?
C27 Ru1 S1 Ru2 147.7(5) . . . . ?
C27 Ru1 S1 C9 -127.9(9) . . . . ?
C27 Ru1 S2 Ru2 -64.8(14) . . . . ?
C27 Ru1 S2 C19 -171.7(15) . . . . ?
C27 Ru1 N5 N4 -7.6(19) . . . . ?
C27 Ru1 N5 C19 177.0(10) . . . . ?
C27 Ru1 C22 C21 -111(2) . . . . ?
C27 Ru1 C22 C23 132.4(17) . . . . ?
C27 Ru1 C23 C22 -28.9(11) . . . . ?
C27 Ru1 C23 C24 103.2(13) . . . . ?
C27 Ru1 C24 C23 -65.0(11) . . . . ?
C27 Ru1 C24 C25 66.1(13) . . . . ?
C27 Ru1 C25 C24 -103.1(13) . . . . ?
C27 Ru1 C25 C26 29.6(11) . . . . ?
C27 Ru1 C25 C28 138(3) . . . . ?
C27 Ru1 C26 C25 -131.6(17) . . . . ?
C27 C22 C23 Ru1 53.1(15) . . . . ?
C27 C22 C23 C24 -2(3) . . . . ?
C28 C25 C26 Ru1 -128.2(18) . . . . ?
C28 C25 C26 C27 177.4(17) . . . . ?
C31 C32 C33 Ru2 -124.3(15) . . . . ?
C31 C32 C33 C34 -177.4(15) . . . . ?
C31 C32 C37 Ru2 124.5(17) . . . . ?
C31 C32 C37 C36 176.7(15) . . . . ?
C32 Ru2 S1 Ru1 -61.2(10) . . . . ?
C32 Ru2 S1 C9 -169.0(12) . . . . ?
C32 Ru2 S2 Ru1 138.3(5) . . . . ?
C32 Ru2 S2 C19 -140.3(9) . . . . ?
C32 Ru2 N2 N1 -17(2) . . . . ?
C32 Ru2 N2 C9 172.0(12) . . . . ?
C32 Ru2 C33 C34 132.8(16) . . . . ?
C32 Ru2 C34 C33 -28.8(10) . . . . ?
C32 Ru2 C34 C35 102.9(11) . . . . ?
C32 Ru2 C35 C34 -66.5(11) . . . . ?
C32 Ru2 C35 C36 65.4(10) . . . . ?
C32 Ru2 C35 C38 179.9(18) . . . . ?
C32 Ru2 C36 C35 -104.0(11) . . . . ?
C32 Ru2 C36 C37 28.0(9) . . . . ?
C32 Ru2 C37 C36 -132.3(16) . . . . ?
C32 C33 C34 Ru2 54.0(14) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 Ru2 S1 Ru1 -79.2(6) . . . . ?
C33 Ru2 S1 C9 173.0(8) . . . . ?
C33 Ru2 S2 Ru1 101.4(5) . . . . ?
C33 Ru2 S2 C19 -177.3(9) . . . . ?
C33 Ru2 N2 N1 72(8) . . . . ?
C33 Ru2 N2 C9 -99(8) . . . . ?
C33 Ru2 C32 C31 109(2) . . . . ?
C33 Ru2 C32 C37 -131.9(16) . . . . ?
C33 Ru2 C34 C35 131.7(16) . . . . ?
C33 Ru2 C35 C34 -29.6(10) . . . . ?
C33 Ru2 C35 C36 102.3(11) . . . . ?
C33 Ru2 C35 C38 -143.2(19) . . . . ?
C33 Ru2 C36 C35 -66.7(11) . . . . ?
C33 Ru2 C36 C37 65.3(10) . . . . ?
C33 Ru2 C37 C32 29.7(11) . . . . ?
C33 Ru2 C37 C36 -102.6(11) . . . . ?
C33 C32 C37 Ru2 -53.2(14) . . . . ?
C33 C32 C37 C36 -1(2) . . . . ?
C33 C34 C35 Ru2 55.4(14) . . . . ?
C33 C34 C35 C36 2(3) . . . . ?
C33 C34 C35 C38 -179.8(16) . . . . ?
C34 Ru2 S1 Ru1 -111.7(5) . . . . ?
C34 Ru2 S1 C9 140.5(8) . . . . ?
C34 Ru2 S2 Ru1 76.3(6) . . . . ?
C34 Ru2 S2 C19 157.7(9) . . . . ?
C34 Ru2 N2 N1 106.2(17) . . . . ?
C34 Ru2 N2 C9 -65.3(14) . . . . ?
C34 Ru2 C32 C31 137.9(19) . . . . ?
C34 Ru2 C32 C33 28.9(10) . . . . ?
C34 Ru2 C32 C37 -103.0(12) . . . . ?
C34 Ru2 C33 C32 -132.8(16) . . . . ?
C34 Ru2 C35 C36 131.9(15) . . . . ?
C34 Ru2 C35 C38 -114(2) . . . . ?
C34 Ru2 C36 C35 -29.4(10) . . . . ?
C34 Ru2 C36 C37 102.6(10) . . . . ?
C34 Ru2 C37 C32 66.6(11) . . . . ?
C34 Ru2 C37 C36 -65.7(10) . . . . ?
C34 C35 C36 Ru2 54.4(15) . . . . ?
C34 C35 C36 C37 -2(3) . . . . ?
C34 C35 C38 C39 92(2) . . . . ?
C34 C35 C38 C40 -143.0(18) . . . . ?
C35 Ru2 S1 Ru1 -148.9(5) . . . . ?
C35 Ru2 S1 C9 103.4(8) . . . . ?
C35 Ru2 S2 Ru1 85.6(15) . . . . ?
C35 Ru2 S2 C19 167.0(16) . . . . ?
C35 Ru2 N2 N1 80.1(16) . . . . ?
C35 Ru2 N2 C9 -91.3(12) . . . . ?
C35 Ru2 C32 C31 174.7(18) . . . . ?
C35 Ru2 C32 C33 65.7(11) . . . . ?
C35 Ru2 C32 C37 -66.2(11) . . . . ?
C35 Ru2 C33 C32 -103.5(12) . . . . ?
C35 Ru2 C33 C34 29.4(10) . . . . ?
C35 Ru2 C34 C33 -131.7(16) . . . . ?
C35 Ru2 C36 C37 132.0(15) . . . . ?
C35 Ru2 C37 C32 103.7(12) . . . . ?
C35 Ru2 C37 C36 -28.7(10) . . . . ?
C35 C36 C37 Ru2 56.3(15) . . . . ?
C35 C36 C37 C32 2(3) . . . . ?
C36 Ru2 S1 Ru1 -175.3(6) . . . . ?
C36 Ru2 S1 C9 76.9(9) . . . . ?
C36 Ru2 S2 Ru1 179.7(9) . . . . ?
C36 Ru2 S2 C19 -99.0(12) . . . . ?
C36 Ru2 N2 N1 44.2(16) . . . . ?
C36 Ru2 N2 C9 -127.2(12) . . . . ?
C36 Ru2 C32 C31 -149.2(19) . . . . ?
C36 Ru2 C32 C33 101.8(12) . . . . ?
C36 Ru2 C32 C37 -30.1(11) . . . . ?
C36 Ru2 C33 C32 -66.9(11) . . . . ?
C36 Ru2 C33 C34 65.9(11) . . . . ?
C36 Ru2 C34 C33 -102.6(11) . . . . ?
C36 Ru2 C34 C35 29.0(9) . . . . ?
C36 Ru2 C35 C34 -131.9(15) . . . . ?
C36 Ru2 C35 C38 114(2) . . . . ?
C36 Ru2 C37 C32 132.3(16) . . . . ?
C36 C35 C38 C39 -90(2) . . . . ?
C36 C35 C38 C40 36(3) . . . . ?
C37 Ru2 S1 Ru1 -172.7(19) . . . . ?
C37 Ru2 S1 C9 79(2) . . . . ?
C37 Ru2 S2 Ru1 167.9(4) . . . . ?
C37 Ru2 S2 C19 -110.7(9) . . . . ?
C37 Ru2 N2 N1 7.3(17) . . . . ?
C37 Ru2 N2 C9 -164.1(11) . . . . ?
C37 Ru2 C32 C31 -119(2) . . . . ?
C37 Ru2 C32 C33 131.9(16) . . . . ?
C37 Ru2 C33 C32 -28.5(10) . . . . ?
C37 Ru2 C33 C34 104.4(12) . . . . ?
C37 Ru2 C34 C33 -64.2(11) . . . . ?
C37 Ru2 C34 C35 67.4(10) . . . . ?
C37 Ru2 C35 C34 -101.7(11) . . . . ?
C37 Ru2 C35 C36 30.1(9) . . . . ?
C37 Ru2 C35 C38 144.6(18) . . . . ?
C37 Ru2 C36 C35 -132.0(15) . . . . ?
C37 C32 C33 Ru2 53.5(15) . . . . ?
C37 C32 C33 C34 0(3) . . . . ?
C38 C35 C36 Ru2 -124.3(17) . . . . ?
C38 C35 C36 C37 179.3(15) . . . . ?
C41 O3 C42 C43 170.0(18) . . . . ?
C41 O3 C42 C47 -11(3) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C43 C42 C47 C46 0(3) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C43 C44 C45 C48 177.0(18) . . . . ?
C44 C45 C46 C47 2(3) . . . . ?
C44 C45 C48 N7 -5(3) . . . . ?
C45 C46 C47 C42 -1(3) . . . . ?
C46 C45 C48 N7 173.1(19) . . . . ?
C47 C42 C43 C44 1(3) . . . . ?
C48 N7 N8 Ru3 -13(3) . . . . ?
C48 N7 N8 C49 179.5(16) . . . . ?
C48 C45 C46 C47 -176.0(18) . . . . ?
C50 N9 C49 S3 2(3) . . . . ?
C50 N9 C49 N8 178.4(17) . . . . ?
C51 O4 C52 C53 -2(3) . . . . ?
C51 O4 C52 C57 172(2) . . . . ?
C52 C53 C54 C55 -5(3) . . . . ?
C53 C52 C57 C56 -3(3) . . . . ?
C53 C54 C55 C56 4(3) . . . . ?
C53 C54 C55 C58 -174.1(16) . . . . ?
C54 C55 C56 C57 -3(3) . . . . ?
C54 C55 C58 N10 177.0(17) . . . . ?
C55 C56 C57 C52 2(3) . . . . ?
C56 C55 C58 N10 -1(3) . . . . ?
C57 C52 C53 C54 5(3) . . . . ?
C58 N10 N11 Ru4 -6(2) . . . . ?
C58 N10 N11 C59 177.6(16) . . . . ?
C58 C55 C56 C57 175.8(17) . . . . ?
C60 N12 C59 S4 -5(3) . . . . ?
C60 N12 C59 N11 177.0(18) . . . . ?
C61 C62 C63 Ru3 -124.4(16) . . . . ?
C61 C62 C63 C64 -175.2(16) . . . . ?
C61 C62 C67 Ru3 123.5(17) . . . . ?
C61 C62 C67 C66 176.6(16) . . . . ?
C62 Ru3 S3 Ru4 59.2(10) . . . . ?
C62 Ru3 S3 C49 166.5(11) . . . . ?
C62 Ru3 S4 Ru4 -139.7(5) . . . . ?
C62 Ru3 S4 C59 136.2(9) . . . . ?
C62 Ru3 N8 N7 22(2) . . . . ?
C62 Ru3 N8 C49 -169.3(11) . . . . ?
C62 Ru3 C63 C64 135.8(18) . . . . ?
C62 Ru3 C64 C63 -27.1(11) . . . . ?
C62 Ru3 C64 C65 108.0(12) . . . . ?
C62 Ru3 C65 C64 -62.5(11) . . . . ?
C62 Ru3 C65 C66 63.6(12) . . . . ?
C62 Ru3 C65 C68 178(2) . . . . ?
C62 Ru3 C66 C65 -107.3(13) . . . . ?
C62 Ru3 C66 C67 28.0(11) . . . . ?
C62 Ru3 C67 C66 -133.9(18) . . . . ?
C62 C63 C64 Ru3 52.4(16) . . . . ?
C62 C63 C64 C65 -1(3) . . . . ?
C63 Ru3 S3 Ru4 172(3) . . . . ?
C63 Ru3 S3 C49 -81(3) . . . . ?
C63 Ru3 S4 Ru4 -169.8(5) . . . . ?
C63 Ru3 S4 C59 106.1(9) . . . . ?
C63 Ru3 N8 N7 -3.4(18) . . . . ?
C63 Ru3 N8 C49 165.5(11) . . . . ?
C63 Ru3 C62 C61 114(2) . . . . ?
C63 Ru3 C62 C67 -128.5(17) . . . . ?
C63 Ru3 C64 C65 135.1(18) . . . . ?
C63 Ru3 C65 C64 -26.9(11) . . . . ?
C63 Ru3 C65 C66 99.2(14) . . . . ?
C63 Ru3 C65 C68 -147(2) . . . . ?
C63 Ru3 C66 C65 -69.8(13) . . . . ?
C63 Ru3 C66 C67 65.5(12) . . . . ?
C63 Ru3 C67 C62 31.2(11) . . . . ?
C63 Ru3 C67 C66 -102.7(13) . . . . ?
C63 C62 C67 Ru3 -53.6(13) . . . . ?
C63 C62 C67 C66 -1(2) . . . . ?
C63 C64 C65 Ru3 54.4(16) . . . . ?
C63 C64 C65 C66 -2(3) . . . . ?
C63 C64 C65 C68 -179(2) . . . . ?
C64 Ru3 S3 Ru4 179.0(7) . . . . ?
C64 Ru3 S3 C49 -73.8(9) . . . . ?
C64 Ru3 S4 Ru4 178.0(9) . . . . ?
C64 Ru3 S4 C59 93.8(12) . . . . ?
C64 Ru3 N8 N7 -37.6(17) . . . . ?
C64 Ru3 N8 C49 131.2(12) . . . . ?
C64 Ru3 C62 C61 141.1(18) . . . . ?
C64 Ru3 C62 C63 26.8(11) . . . . ?
C64 Ru3 C62 C67 -101.7(12) . . . . ?
C64 Ru3 C63 C62 -135.8(18) . . . . ?
C64 Ru3 C65 C66 126.1(18) . . . . ?
C64 Ru3 C65 C68 -120(3) . . . . ?
C64 Ru3 C66 C65 -33.2(12) . . . . ?
C64 Ru3 C66 C67 102.0(13) . . . . ?
C64 Ru3 C67 C62 67.4(11) . . . . ?
C64 Ru3 C67 C66 -66.5(12) . . . . ?
C64 C65 C66 Ru3 56.7(14) . . . . ?
C64 C65 C66 C67 4(3) . . . . ?
C64 C65 C68 C69 -31(4) . . . . ?
C64 C65 C68 C70 94(3) . . . . ?
C65 Ru3 S3 Ru4 153.5(6) . . . . ?
C65 Ru3 S3 C49 -99.3(8) . . . . ?
C65 Ru3 S4 Ru4 -88(2) . . . . ?
C65 Ru3 S4 C59 -172(2) . . . . ?
C65 Ru3 N8 N7 -75.9(18) . . . . ?
C65 Ru3 N8 C49 92.9(12) . . . . ?
C65 Ru3 C62 C61 177.9(18) . . . . ?
C65 Ru3 C62 C63 63.6(11) . . . . ?
C65 Ru3 C62 C67 -64.9(12) . . . . ?
C65 Ru3 C63 C62 -107.6(12) . . . . ?
C65 Ru3 C63 C64 28.2(11) . . . . ?
C65 Ru3 C64 C63 -135.1(18) . . . . ?
C65 Ru3 C66 C67 135.3(19) . . . . ?
C65 Ru3 C67 C62 106.4(12) . . . . ?
C65 Ru3 C67 C66 -27.5(12) . . . . ?
C65 C66 C67 Ru3 52.6(17) . . . . ?
C65 C66 C67 C62 -3(3) . . . . ?
C66 Ru3 S3 Ru4 115.5(7) . . . . ?
C66 Ru3 S3 C49 -137.2(9) . . . . ?
C66 Ru3 S4 Ru4 -79.1(7) . . . . ?
C66 Ru3 S4 C59 -163.2(10) . . . . ?
C66 Ru3 N8 N7 -99.4(19) . . . . ?
C66 Ru3 N8 C49 69.4(15) . . . . ?
C66 Ru3 C62 C61 -145.8(19) . . . . ?
C66 Ru3 C62 C63 99.9(13) . . . . ?
C66 Ru3 C62 C67 -28.6(12) . . . . ?
C66 Ru3 C63 C62 -69.3(12) . . . . ?
C66 Ru3 C63 C64 66.5(12) . . . . ?
C66 Ru3 C64 C63 -102.5(13) . . . . ?
C66 Ru3 C64 C65 32.6(11) . . . . ?
C66 Ru3 C65 C64 -126.1(18) . . . . ?
C66 Ru3 C65 C68 114(3) . . . . ?
C66 Ru3 C67 C62 133.9(18) . . . . ?
C66 C65 C68 C69 152(3) . . . . ?
C66 C65 C68 C70 -83(3) . . . . ?
C67 Ru3 S3 Ru4 81.2(6) . . . . ?
C67 Ru3 S3 C49 -171.5(8) . . . . ?
C67 Ru3 S4 Ru4 -103.1(5) . . . . ?
C67 Ru3 S4 C59 172.7(9) . . . . ?
C67 Ru3 N8 N7 -65(7) . . . . ?
C67 Ru3 N8 C49 104(6) . . . . ?
C67 Ru3 C62 C61 -117(2) . . . . ?
C67 Ru3 C62 C63 128.5(17) . . . . ?
C67 Ru3 C63 C62 -31.3(11) . . . . ?
C67 Ru3 C63 C64 104.5(13) . . . . ?
C67 Ru3 C64 C63 -64.4(12) . . . . ?
C67 Ru3 C64 C65 70.7(12) . . . . ?
C67 Ru3 C65 C64 -98.4(12) . . . . ?
C67 Ru3 C65 C66 27.7(12) . . . . ?
C67 Ru3 C65 C68 142(2) . . . . ?
C67 Ru3 C66 C65 -135.3(19) . . . . ?
C67 C62 C63 Ru3 52.9(13) . . . . ?
C67 C62 C63 C64 2(2) . . . . ?
C68 C65 C66 Ru3 -126(2) . . . . ?
C68 C65 C66 C67 -178.9(19) . . . . ?
C71 C72 C73 Ru4 -124.1(16) . . . . ?
C71 C72 C73 C74 -176.8(17) . . . . ?
C71 C72 C77 Ru4 123.4(16) . . . . ?
C71 C72 C77 C76 176.7(16) . . . . ?
C72 Ru4 S3 Ru3 -138.3(6) . . . . ?
C72 Ru4 S3 C49 139.8(10) . . . . ?
C72 Ru4 S4 Ru3 65.0(9) . . . . ?
C72 Ru4 S4 C59 171.8(10) . . . . ?
C72 Ru4 N11 N10 10(2) . . . . ?
C72 Ru4 N11 C59 -173.3(12) . . . . ?
C72 Ru4 C73 C74 132.6(17) . . . . ?
C72 Ru4 C74 C73 -28.6(11) . . . . ?
C72 Ru4 C74 C75 110.3(13) . . . . ?
C72 Ru4 C75 C74 -59.9(12) . . . . ?
C72 Ru4 C75 C76 65.2(13) . . . . ?
C72 Ru4 C75 C78 176(2) . . . . ?
C72 Ru4 C76 C75 -105.4(14) . . . . ?
C72 Ru4 C76 C77 30.3(11) . . . . ?
C72 Ru4 C77 C76 -130.7(18) . . . . ?
C72 C73 C74 Ru4 54.2(16) . . . . ?
C72 C73 C74 C75 0(3) . . . . ?
C73 Ru4 S3 Ru3 -168.5(5) . . . . ?
C73 Ru4 S3 C49 109.6(10) . . . . ?
C73 Ru4 S4 Ru3 166(2) . . . . ?
C73 Ru4 S4 C59 -87(2) . . . . ?
C73 Ru4 N11 N10 -13.5(16) . . . . ?
C73 Ru4 N11 C59 163.1(11) . . . . ?
C73 Ru4 C72 C71 116(3) . . . . ?
C73 Ru4 C72 C77 -129.6(17) . . . . ?
C73 Ru4 C74 C75 138.9(18) . . . . ?
C73 Ru4 C75 C74 -25.0(11) . . . . ?
C73 Ru4 C75 C76 100.0(14) . . . . ?
C73 Ru4 C75 C78 -149(2) . . . . ?
C73 Ru4 C76 C75 -68.6(13) . . . . ?
C73 Ru4 C76 C77 67.0(12) . . . . ?
C73 Ru4 C77 C72 29.9(10) . . . . ?
C73 Ru4 C77 C76 -100.8(13) . . . . ?
C73 C72 C77 Ru4 -54.7(14) . . . . ?
C73 C72 C77 C76 -1(2) . . . . ?
C73 C74 C75 Ru4 54.3(19) . . . . ?
C73 C74 C75 C76 0(3) . . . . ?
C73 C74 C75 C78 176(2) . . . . ?
C74 Ru4 S3 Ru3 179.9(9) . . . . ?
C74 Ru4 S3 C49 98.1(12) . . . . ?
C74 Ru4 S4 Ru3 177.0(6) . . . . ?
C74 Ru4 S4 C59 -76.2(9) . . . . ?
C74 Ru4 N11 N10 -47.9(15) . . . . ?
C74 Ru4 N11 C59 128.7(12) . . . . ?
C74 Ru4 C72 C71 144(2) . . . . ?
C74 Ru4 C72 C73 28.7(10) . . . . ?
C74 Ru4 C72 C77 -100.9(13) . . . . ?
C74 Ru4 C73 C72 -132.6(17) . . . . ?
C74 Ru4 C75 C76 125.0(19) . . . . ?
C74 Ru4 C75 C78 -124(3) . . . . ?
C74 Ru4 C76 C75 -32.7(12) . . . . ?
C74 Ru4 C76 C77 102.9(13) . . . . ?
C74 Ru4 C77 C72 66.6(12) . . . . ?
C74 Ru4 C77 C76 -64.1(12) . . . . ?
C74 C75 C76 Ru4 54.8(15) . . . . ?
C74 C75 C76 C77 0(3) . . . . ?
C74 C75 C78 C79 -12(4) . . . . ?
C74 C75 C78 C80 117(3) . . . . ?
C75 Ru4 S3 Ru3 -86(3) . . . . ?
C75 Ru4 S3 C49 -167(3) . . . . ?
C75 Ru4 S4 Ru3 155.7(6) . . . . ?
C75 Ru4 S4 C59 -97.5(8) . . . . ?
C75 Ru4 N11 N10 -84.6(15) . . . . ?
C75 Ru4 N11 C59 91.9(13) . . . . ?
C75 Ru4 C72 C71 179(2) . . . . ?
C75 Ru4 C72 C73 63.0(11) . . . . ?
C75 Ru4 C72 C77 -66.6(12) . . . . ?
C75 Ru4 C73 C72 -107.6(12) . . . . ?
C75 Ru4 C73 C74 25.0(11) . . . . ?
C75 Ru4 C74 C73 -138.9(18) . . . . ?
C75 Ru4 C76 C77 135.6(19) . . . . ?
C75 Ru4 C77 C72 103.8(12) . . . . ?
C75 Ru4 C77 C76 -26.9(12) . . . . ?
C75 C76 C77 Ru4 55.4(18) . . . . ?
C75 C76 C77 C72 1(3) . . . . ?
C76 Ru4 S3 Ru3 -76.4(7) . . . . ?
C76 Ru4 S3 C49 -158.3(11) . . . . ?
C76 Ru4 S4 Ru3 118.7(7) . . . . ?
C76 Ru4 S4 C59 -134.5(9) . . . . ?
C76 Ru4 N11 N10 -109.6(15) . . . . ?
C76 Ru4 N11 C59 66.9(15) . . . . ?
C76 Ru4 C72 C71 -145(2) . . . . ?
C76 Ru4 C72 C73 99.1(12) . . . . ?
C76 Ru4 C72 C77 -30.5(12) . . . . ?
C76 Ru4 C73 C72 -70.1(12) . . . . ?
C76 Ru4 C73 C74 62.5(12) . . . . ?
C76 Ru4 C74 C73 -105.6(13) . . . . ?
C76 Ru4 C74 C75 33.4(12) . . . . ?
C76 Ru4 C75 C74 -125.0(19) . . . . ?
C76 Ru4 C75 C78 111(3) . . . . ?
C76 Ru4 C77 C72 130.7(18) . . . . ?
C76 C75 C78 C79 164(2) . . . . ?
C76 C75 C78 C80 -67(3) . . . . ?
C77 Ru4 S3 Ru3 -100.7(6) . . . . ?
C77 Ru4 S3 C49 177.4(10) . . . . ?
C77 Ru4 S4 Ru3 84.0(7) . . . . ?
C77 Ru4 S4 C59 -169.2(9) . . . . ?
C77 Ru4 N11 N10 -103(5) . . . . ?
C77 Ru4 N11 C59 74(5) . . . . ?
C77 Ru4 C72 C71 -115(3) . . . . ?
C77 Ru4 C72 C73 129.6(17) . . . . ?
C77 Ru4 C73 C72 -31.3(11) . . . . ?
C77 Ru4 C73 C74 101.3(13) . . . . ?
C77 Ru4 C74 C73 -67.1(12) . . . . ?
C77 Ru4 C74 C75 71.8(13) . . . . ?
C77 Ru4 C75 C74 -97.3(13) . . . . ?
C77 Ru4 C75 C76 27.8(12) . . . . ?
C77 Ru4 C75 C78 139(2) . . . . ?
C77 Ru4 C76 C75 -135.6(19) . . . . ?
C77 C72 C73 Ru4 54.0(14) . . . . ?
C77 C72 C73 C74 1(3) . . . . ?
C78 C75 C76 Ru4 -122(2) . . . . ?
C78 C75 C76 C77 -176.1(19) . . . . ?
####################################################################### 
# 
# 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_20151024-hfp-tzf-10-1
_database_code_depnum_ccdc_archive 'CCDC 1479473'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2015-10-25
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H29 Cl N3 O Ru S, Cl'
_chemical_formula_sum            'C21 H29 Cl2 N3 O Ru S'
_chemical_formula_weight         543.50
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.1501(4)
_cell_length_b                   10.0815(7)
_cell_length_c                   13.6823(11)
_cell_angle_alpha                104.115(6)
_cell_angle_beta                 102.200(5)
_cell_angle_gamma                94.985(5)
_cell_volume                     1183.56(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5900
_cell_measurement_theta_min      3.7410
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12372
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.34
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.6298
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   52.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.6294   77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   52.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.6294   77.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   52.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.6294   77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   90.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.6450   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   88.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.6450   77.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       19.6450   77.0000    0.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0008461000
_diffrn_orient_matrix_UB_12      0.0195357000
_diffrn_orient_matrix_UB_13      -0.0463298000
_diffrn_orient_matrix_UB_21      -0.0766570000
_diffrn_orient_matrix_UB_22      0.0104769000
_diffrn_orient_matrix_UB_23      -0.0054226000
_diffrn_orient_matrix_UB_31      0.0234784000
_diffrn_orient_matrix_UB_32      0.0698857000
_diffrn_orient_matrix_UB_33      0.0292717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4455
_reflns_number_total             4850
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0283P)²+0.3459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0615
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.414984(17) 0.652708(15) 0.173381(11) 0.03260(6) Uani 1 1 d . . .
Cl1 Cl 0.53314(7) 0.44802(6) 0.17277(4) 0.04837(14) Uani 1 1 d . . .
Cl2 Cl 0.21938(8) 0.95653(7) 0.44096(5) 0.06294(17) Uani 1 1 d . . .
S1 S 0.64579(6) 0.76265(6) 0.15840(4) 0.04359(13) Uani 1 1 d . . .
O1 O 0.1144(2) 0.32003(17) 0.51255(14) 0.0588(4) Uani 1 1 d . . .
N1 N 0.51947(18) 0.73130(16) 0.33455(12) 0.0345(3) Uani 1 1 d . . .
N2 N 0.6353(2) 0.84059(18) 0.35525(13) 0.0442(4) Uani 1 1 d . . .
H2 H 0.6613 0.8971 0.4163 0.053 Uiso 1 1 calc R . .
N3 N 0.8259(2) 0.9586(2) 0.31715(15) 0.0550(5) Uani 1 1 d . . .
H3 H 0.8575 0.9936 0.3831 0.066 Uiso 1 1 calc R . .
C1 C 0.0700(3) 0.3516(3) 0.6086(2) 0.0600(7) Uani 1 1 d . . .
H1A H 0.0115 0.4264 0.6114 0.090 Uiso 1 1 calc R . .
H1B H 0.1584 0.3780 0.6651 0.090 Uiso 1 1 calc R . .
H1C H 0.0103 0.2717 0.6138 0.090 Uiso 1 1 calc R . .
C2 C 0.2014(2) 0.4209(2) 0.49172(17) 0.0425(5) Uani 1 1 d . . .
C3 C 0.2449(3) 0.3850(2) 0.39877(18) 0.0470(5) Uani 1 1 d . . .
H3A H 0.2136 0.2960 0.3552 0.056 Uiso 1 1 calc R . .
C4 C 0.3335(2) 0.4788(2) 0.37000(16) 0.0426(5) Uani 1 1 d . . .
H4 H 0.3622 0.4529 0.3076 0.051 Uiso 1 1 calc R . .
C5 C 0.3805(2) 0.6131(2) 0.43452(15) 0.0377(4) Uani 1 1 d . . .
C6 C 0.3378(3) 0.6460(2) 0.52878(16) 0.0469(5) Uani 1 1 d . . .
H6 H 0.3708 0.7340 0.5737 0.056 Uiso 1 1 calc R . .
C7 C 0.2487(3) 0.5522(2) 0.55724(17) 0.0470(5) Uani 1 1 d . . .
H7 H 0.2206 0.5770 0.6200 0.056 Uiso 1 1 calc R . .
C8 C 0.4849(2) 0.7174(2) 0.41868(15) 0.0393(4) Uani 1 1 d . . .
H8 H 0.5353 0.7854 0.4786 0.047 Uiso 1 1 calc R . .
C9 C 0.7072(2) 0.8608(2) 0.28437(16) 0.0391(4) Uani 1 1 d . . .
C10 C 0.9078(3) 1.0125(3) 0.2513(2) 0.0592(6) Uani 1 1 d . . .
H10A H 0.8795 0.9506 0.1816 0.071 Uiso 1 1 calc R . .
H10B H 1.0155 1.0164 0.2781 0.071 Uiso 1 1 calc R . .
C11 C 0.8738(4) 1.1532(3) 0.2473(3) 0.0859(10) Uani 1 1 d . . .
H11A H 0.7688 1.1480 0.2150 0.129 Uiso 1 1 calc R . .
H11B H 0.9345 1.1893 0.2077 0.129 Uiso 1 1 calc R . .
H11C H 0.8962 1.2131 0.3165 0.129 Uiso 1 1 calc R . .
C12 C 0.1374(3) 0.3739(3) 0.0919(2) 0.0715(8) Uani 1 1 d . . .
H12A H 0.2196 0.3225 0.0839 0.107 Uiso 1 1 calc R . .
H12B H 0.0535 0.3371 0.0328 0.107 Uiso 1 1 calc R . .
H12C H 0.1072 0.3667 0.1538 0.107 Uiso 1 1 calc R . .
C13 C 0.1871(2) 0.5234(2) 0.10032(18) 0.0471(5) Uani 1 1 d . . .
C14 C 0.2554(2) 0.5587(2) 0.02406(16) 0.0459(5) Uani 1 1 d . . .
H14 H 0.2679 0.4891 -0.0310 0.055 Uiso 1 1 calc R . .
C15 C 0.3036(2) 0.6961(2) 0.03078(15) 0.0418(5) Uani 1 1 d . . .
H15 H 0.3453 0.7165 -0.0212 0.050 Uiso 1 1 calc R . .
C16 C 0.2910(2) 0.8068(2) 0.11515(15) 0.0395(5) Uani 1 1 d . . .
C17 C 0.3433(3) 0.9541(2) 0.11730(19) 0.0563(6) Uani 1 1 d . . .
H17 H 0.4310 0.9536 0.0867 0.068 Uiso 1 1 calc R . .
C18 C 0.2176(5) 1.0023(4) 0.0477(3) 0.1195(17) Uani 1 1 d . . .
H18A H 0.1824 0.9332 -0.0175 0.179 Uiso 1 1 calc R . .
H18B H 0.2558 1.0873 0.0360 0.179 Uiso 1 1 calc R . .
H18C H 0.1355 1.0167 0.0808 0.179 Uiso 1 1 calc R . .
C19 C 0.3903(4) 1.0547(3) 0.2245(2) 0.0716(8) Uani 1 1 d . . .
H19A H 0.3045 1.0621 0.2546 0.107 Uiso 1 1 calc R . .
H19B H 0.4281 1.1439 0.2192 0.107 Uiso 1 1 calc R . .
H19C H 0.4679 1.0220 0.2677 0.107 Uiso 1 1 calc R . .
C20 C 0.2296(2) 0.7702(2) 0.19280(16) 0.0409(5) Uani 1 1 d . . .
H20 H 0.2245 0.8389 0.2508 0.049 Uiso 1 1 calc R . .
C21 C 0.1755(2) 0.6305(2) 0.18428(17) 0.0454(5) Uani 1 1 d . . .
H21 H 0.1317 0.6098 0.2352 0.054 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4105(5) . ?
Ru1 S1 2.3702(6) . ?
Ru1 N1 2.1283(16) . ?
Ru1 C13 2.249(2) . ?
Ru1 C14 2.182(2) . ?
Ru1 C15 2.166(2) . ?
Ru1 C16 2.205(2) . ?
Ru1 C20 2.1760(19) . ?
Ru1 C21 2.223(2) . ?
S1 C9 1.711(2) . ?
O1 C1 1.427(3) . ?
O1 C2 1.359(3) . ?
N1 N2 1.391(2) . ?
N1 C8 1.292(2) . ?
N2 H2 0.8600 . ?
N2 C9 1.326(3) . ?
N3 H3 0.8600 . ?
N3 C9 1.321(3) . ?
N3 C10 1.457(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.386(3) . ?
C2 C7 1.378(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.375(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(3) . ?
C5 C6 1.397(3) . ?
C5 C8 1.446(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.491(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.506(3) . ?
C13 C14 1.423(3) . ?
C13 C21 1.401(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.429(3) . ?
C16 C17 1.512(3) . ?
C16 C20 1.410(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.524(4) . ?
C17 C19 1.516(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.420(3) . ?
C21 H21 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
S1 Ru1 Cl1 87.77(2) . . ?
N1 Ru1 Cl1 89.04(5) . . ?
N1 Ru1 S1 81.92(5) . . ?
N1 Ru1 C13 127.46(8) . . ?
N1 Ru1 C14 164.56(8) . . ?
N1 Ru1 C15 147.45(7) . . ?
N1 Ru1 C16 110.63(7) . . ?
N1 Ru1 C20 90.37(7) . . ?
N1 Ru1 C21 98.40(7) . . ?
C13 Ru1 Cl1 90.93(6) . . ?
C13 Ru1 S1 150.58(6) . . ?
C14 Ru1 Cl1 93.77(6) . . ?
C14 Ru1 S1 113.33(7) . . ?
C14 Ru1 C13 37.42(9) . . ?
C14 Ru1 C16 68.40(8) . . ?
C14 Ru1 C21 66.66(8) . . ?
C15 Ru1 Cl1 121.78(6) . . ?
C15 Ru1 S1 88.58(6) . . ?
C15 Ru1 C13 67.30(8) . . ?
C15 Ru1 C14 37.34(8) . . ?
C15 Ru1 C16 38.14(7) . . ?
C15 Ru1 C20 67.68(8) . . ?
C15 Ru1 C21 79.07(8) . . ?
C16 Ru1 Cl1 159.92(5) . . ?
C16 Ru1 S1 90.96(6) . . ?
C16 Ru1 C13 80.42(8) . . ?
C16 Ru1 C21 67.70(8) . . ?
C20 Ru1 Cl1 151.79(6) . . ?
C20 Ru1 S1 120.05(6) . . ?
C20 Ru1 C13 67.39(8) . . ?
C20 Ru1 C14 80.00(8) . . ?
C20 Ru1 C16 37.54(8) . . ?
C20 Ru1 C21 37.63(8) . . ?
C21 Ru1 Cl1 114.75(6) . . ?
C21 Ru1 S1 157.47(6) . . ?
C21 Ru1 C13 36.51(8) . . ?
C9 S1 Ru1 97.57(7) . . ?
C2 O1 C1 117.96(19) . . ?
N2 N1 Ru1 112.81(12) . . ?
C8 N1 Ru1 134.48(14) . . ?
C8 N1 N2 111.49(16) . . ?
N1 N2 H2 118.8 . . ?
C9 N2 N1 122.46(17) . . ?
C9 N2 H2 118.8 . . ?
C9 N3 H3 117.2 . . ?
C9 N3 C10 125.7(2) . . ?
C10 N3 H3 117.2 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 116.1(2) . . ?
O1 C2 C7 124.1(2) . . ?
C7 C2 C3 119.8(2) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 C8 125.69(19) . . ?
C6 C5 C8 116.07(19) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
N1 C8 C5 130.28(19) . . ?
N1 C8 H8 114.9 . . ?
C5 C8 H8 114.9 . . ?
N2 C9 S1 120.23(16) . . ?
N3 C9 S1 123.47(16) . . ?
N3 C9 N2 116.30(19) . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N3 C10 C11 111.0(2) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C12 C13 Ru1 129.49(17) . . ?
C14 C13 Ru1 68.72(12) . . ?
C14 C13 C12 119.8(2) . . ?
C21 C13 Ru1 70.75(12) . . ?
C21 C13 C12 122.1(2) . . ?
C21 C13 C14 118.0(2) . . ?
Ru1 C14 H14 128.0 . . ?
C13 C14 Ru1 73.86(12) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 Ru1 70.72(12) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
Ru1 C15 H15 129.1 . . ?
C14 C15 Ru1 71.94(12) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(2) . . ?
C16 C15 Ru1 72.42(11) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 Ru1 69.44(11) . . ?
C15 C16 C17 119.44(19) . . ?
C17 C16 Ru1 131.01(16) . . ?
C20 C16 Ru1 70.11(11) . . ?
C20 C16 C15 116.80(19) . . ?
C20 C16 C17 123.75(19) . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C18 108.1(2) . . ?
C16 C17 C19 115.0(2) . . ?
C18 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C19 C17 C18 110.5(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Ru1 C20 H20 127.5 . . ?
C16 C20 Ru1 72.35(11) . . ?
C16 C20 H20 119.3 . . ?
C16 C20 C21 121.34(19) . . ?
C21 C20 Ru1 72.99(12) . . ?
C21 C20 H20 119.3 . . ?
Ru1 C21 H21 131.2 . . ?
C13 C21 Ru1 72.74(12) . . ?
C13 C21 C20 121.0(2) . . ?
C13 C21 H21 119.5 . . ?
C20 C21 Ru1 69.38(12) . . ?
C20 C21 H21 119.5 . . ?

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
Ru1 S1 C9 N2 9.35(18) . . . . ?
Ru1 S1 C9 N3 -170.85(18) . . . . ?
Ru1 N1 N2 C9 -22.3(2) . . . . ?
Ru1 N1 C8 C5 19.0(4) . . . . ?
Ru1 C13 C14 C15 -55.05(18) . . . . ?
Ru1 C13 C21 C20 51.88(18) . . . . ?
Ru1 C14 C15 C16 -54.75(18) . . . . ?
Ru1 C15 C16 C17 126.4(2) . . . . ?
Ru1 C15 C16 C20 -53.38(16) . . . . ?
Ru1 C16 C17 C18 169.2(2) . . . . ?
Ru1 C16 C17 C19 -66.8(3) . . . . ?
Ru1 C16 C20 C21 -56.41(18) . . . . ?
Ru1 C20 C21 C13 -53.39(19) . . . . ?
Cl1 Ru1 S1 C9 -103.96(7) . . . . ?
Cl1 Ru1 N1 N2 108.55(13) . . . . ?
Cl1 Ru1 N1 C8 -85.55(19) . . . . ?
Cl1 Ru1 C13 C12 16.7(2) . . . . ?
Cl1 Ru1 C13 C14 -94.98(12) . . . . ?
Cl1 Ru1 C13 C21 132.98(13) . . . . ?
Cl1 Ru1 C14 C13 86.61(12) . . . . ?
Cl1 Ru1 C14 C15 -141.62(12) . . . . ?
Cl1 Ru1 C15 C14 46.79(14) . . . . ?
Cl1 Ru1 C15 C16 -179.86(10) . . . . ?
Cl1 Ru1 C16 C15 0.3(2) . . . . ?
Cl1 Ru1 C16 C17 -111.3(2) . . . . ?
Cl1 Ru1 C16 C20 130.72(16) . . . . ?
Cl1 Ru1 C20 C16 -146.61(11) . . . . ?
Cl1 Ru1 C20 C21 -14.7(2) . . . . ?
Cl1 Ru1 C21 C13 -53.66(14) . . . . ?
Cl1 Ru1 C21 C20 172.41(10) . . . . ?
S1 Ru1 N1 N2 20.66(12) . . . . ?
S1 Ru1 N1 C8 -173.4(2) . . . . ?
S1 Ru1 C13 C12 103.9(2) . . . . ?
S1 Ru1 C13 C14 -7.9(2) . . . . ?
S1 Ru1 C13 C21 -139.90(12) . . . . ?
S1 Ru1 C14 C13 175.80(11) . . . . ?
S1 Ru1 C14 C15 -52.42(13) . . . . ?
S1 Ru1 C15 C14 133.29(13) . . . . ?
S1 Ru1 C15 C16 -93.37(12) . . . . ?
S1 Ru1 C16 C15 86.48(12) . . . . ?
S1 Ru1 C16 C17 -25.21(19) . . . . ?
S1 Ru1 C16 C20 -143.14(12) . . . . ?
S1 Ru1 C20 C16 43.85(13) . . . . ?
S1 Ru1 C20 C21 175.77(10) . . . . ?
S1 Ru1 C21 C13 124.35(16) . . . . ?
S1 Ru1 C21 C20 -9.6(2) . . . . ?
O1 C2 C3 C4 -179.7(2) . . . . ?
O1 C2 C7 C6 179.4(2) . . . . ?
N1 Ru1 S1 C9 -14.62(8) . . . . ?
N1 Ru1 C13 C12 -72.8(3) . . . . ?
N1 Ru1 C13 C14 175.52(11) . . . . ?
N1 Ru1 C13 C21 43.48(16) . . . . ?
N1 Ru1 C14 C13 -13.5(3) . . . . ?
N1 Ru1 C14 C15 118.3(3) . . . . ?
N1 Ru1 C15 C14 -154.17(13) . . . . ?
N1 Ru1 C15 C16 -20.8(2) . . . . ?
N1 Ru1 C16 C15 168.21(12) . . . . ?
N1 Ru1 C16 C17 56.5(2) . . . . ?
N1 Ru1 C16 C20 -61.41(13) . . . . ?
N1 Ru1 C20 C16 124.73(12) . . . . ?
N1 Ru1 C20 C21 -103.35(13) . . . . ?
N1 Ru1 C21 C13 -146.49(13) . . . . ?
N1 Ru1 C21 C20 79.59(13) . . . . ?
N1 N2 C9 S1 7.2(3) . . . . ?
N1 N2 C9 N3 -172.59(19) . . . . ?
N2 N1 C8 C5 -175.0(2) . . . . ?
C1 O1 C2 C3 178.5(2) . . . . ?
C1 O1 C2 C7 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C3 C4 C5 C8 173.8(2) . . . . ?
C4 C5 C6 C7 -2.0(3) . . . . ?
C4 C5 C8 N1 24.4(4) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C6 C5 C8 N1 -163.4(2) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C8 N1 N2 C9 168.5(2) . . . . ?
C8 C5 C6 C7 -174.9(2) . . . . ?
C9 N3 C10 C11 106.3(3) . . . . ?
C10 N3 C9 S1 9.8(3) . . . . ?
C10 N3 C9 N2 -170.4(2) . . . . ?
C12 C13 C14 Ru1 -124.3(2) . . . . ?
C12 C13 C14 C15 -179.3(2) . . . . ?
C12 C13 C21 Ru1 125.2(2) . . . . ?
C12 C13 C21 C20 177.1(2) . . . . ?
C13 Ru1 S1 C9 168.09(13) . . . . ?
C13 Ru1 N1 N2 -161.02(13) . . . . ?
C13 Ru1 N1 C8 4.9(2) . . . . ?
C13 Ru1 C14 C15 131.78(19) . . . . ?
C13 Ru1 C15 C14 -29.42(13) . . . . ?
C13 Ru1 C15 C16 103.93(14) . . . . ?
C13 Ru1 C16 C15 -65.24(13) . . . . ?
C13 Ru1 C16 C17 -176.9(2) . . . . ?
C13 Ru1 C16 C20 65.14(13) . . . . ?
C13 Ru1 C20 C16 -104.26(14) . . . . ?
C13 Ru1 C20 C21 27.66(13) . . . . ?
C13 Ru1 C21 C20 -133.93(19) . . . . ?
C13 C14 C15 Ru1 56.52(19) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C14 Ru1 S1 C9 162.90(10) . . . . ?
C14 Ru1 N1 N2 -150.7(2) . . . . ?
C14 Ru1 N1 C8 15.2(4) . . . . ?
C14 Ru1 C13 C12 111.7(3) . . . . ?
C14 Ru1 C13 C21 -132.04(19) . . . . ?
C14 Ru1 C15 C16 133.35(19) . . . . ?
C14 Ru1 C16 C15 -28.32(13) . . . . ?
C14 Ru1 C16 C17 -140.0(2) . . . . ?
C14 Ru1 C16 C20 102.06(14) . . . . ?
C14 Ru1 C20 C16 -67.41(13) . . . . ?
C14 Ru1 C20 C21 64.51(13) . . . . ?
C14 Ru1 C21 C13 29.44(13) . . . . ?
C14 Ru1 C21 C20 -104.48(14) . . . . ?
C14 C13 C21 Ru1 -51.61(18) . . . . ?
C14 C13 C21 C20 0.3(3) . . . . ?
C14 C15 C16 Ru1 54.53(18) . . . . ?
C14 C15 C16 C17 -179.1(2) . . . . ?
C14 C15 C16 C20 1.2(3) . . . . ?
C15 Ru1 S1 C9 134.16(9) . . . . ?
C15 Ru1 N1 N2 -53.7(2) . . . . ?
C15 Ru1 N1 C8 112.2(2) . . . . ?
C15 Ru1 C13 C12 141.1(3) . . . . ?
C15 Ru1 C13 C14 29.36(12) . . . . ?
C15 Ru1 C13 C21 -102.68(14) . . . . ?
C15 Ru1 C14 C13 -131.78(19) . . . . ?
C15 Ru1 C16 C17 -111.7(2) . . . . ?
C15 Ru1 C16 C20 130.38(19) . . . . ?
C15 Ru1 C20 C16 -30.57(12) . . . . ?
C15 Ru1 C20 C21 101.35(14) . . . . ?
C15 Ru1 C21 C13 66.45(14) . . . . ?
C15 Ru1 C21 C20 -67.48(13) . . . . ?
C15 C16 C17 C18 81.7(3) . . . . ?
C15 C16 C17 C19 -154.3(2) . . . . ?
C15 C16 C20 Ru1 53.04(16) . . . . ?
C15 C16 C20 C21 -3.4(3) . . . . ?
C16 Ru1 S1 C9 96.09(9) . . . . ?
C16 Ru1 N1 N2 -67.32(15) . . . . ?
C16 Ru1 N1 C8 98.6(2) . . . . ?
C16 Ru1 C13 C12 178.5(3) . . . . ?
C16 Ru1 C13 C14 66.80(13) . . . . ?
C16 Ru1 C13 C21 -65.24(13) . . . . ?
C16 Ru1 C14 C13 -102.89(14) . . . . ?
C16 Ru1 C14 C15 28.89(12) . . . . ?
C16 Ru1 C15 C14 -133.35(19) . . . . ?
C16 Ru1 C20 C21 131.92(19) . . . . ?
C16 Ru1 C21 C13 104.59(14) . . . . ?
C16 Ru1 C21 C20 -29.34(12) . . . . ?
C16 C20 C21 Ru1 56.11(18) . . . . ?
C16 C20 C21 C13 2.7(3) . . . . ?
C17 C16 C20 Ru1 -126.7(2) . . . . ?
C17 C16 C20 C21 176.9(2) . . . . ?
C20 Ru1 S1 C9 71.11(10) . . . . ?
C20 Ru1 N1 N2 -99.66(14) . . . . ?
C20 Ru1 N1 C8 66.2(2) . . . . ?
C20 Ru1 C13 C12 -144.7(3) . . . . ?
C20 Ru1 C13 C14 103.59(14) . . . . ?
C20 Ru1 C13 C21 -28.45(13) . . . . ?
C20 Ru1 C14 C13 -65.66(13) . . . . ?
C20 Ru1 C14 C15 66.12(13) . . . . ?
C20 Ru1 C15 C14 -103.23(15) . . . . ?
C20 Ru1 C15 C16 30.12(12) . . . . ?
C20 Ru1 C16 C15 -130.38(19) . . . . ?
C20 Ru1 C16 C17 117.9(2) . . . . ?
C20 Ru1 C21 C13 133.93(19) . . . . ?
C20 C16 C17 C18 -98.6(3) . . . . ?
C20 C16 C17 C19 25.4(3) . . . . ?
C21 Ru1 S1 C9 77.85(17) . . . . ?
C21 Ru1 N1 N2 -136.57(14) . . . . ?
C21 Ru1 N1 C8 29.3(2) . . . . ?
C21 Ru1 C13 C12 -116.2(3) . . . . ?
C21 Ru1 C13 C14 132.04(19) . . . . ?
C21 Ru1 C14 C13 -28.77(13) . . . . ?
C21 Ru1 C14 C15 103.01(14) . . . . ?
C21 Ru1 C15 C14 -65.66(14) . . . . ?
C21 Ru1 C15 C16 67.68(13) . . . . ?
C21 Ru1 C16 C15 -100.97(14) . . . . ?
C21 Ru1 C16 C17 147.3(2) . . . . ?
C21 Ru1 C16 C20 29.41(13) . . . . ?
C21 Ru1 C20 C16 -131.92(19) . . . . ?
C21 C13 C14 Ru1 52.57(18) . . . . ?
C21 C13 C14 C15 -2.5(3) . . . . ?
####################################################################### 
# 
# 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_0118-gxsy-sw-8aaa
_database_code_depnum_ccdc_archive 'CCDC 1479474'
_audit_update_record             
;
2016-05-12 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2015-03-17
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H28 N3 O Ru S, F6 P'
_chemical_formula_sum            'C21 H28 F6 N3 O P Ru S'
_chemical_formula_weight         616.56
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   22.3084(12)
_cell_length_b                   11.9982(6)
_cell_length_c                   19.4421(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5203.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2416
_cell_measurement_temperature    246.0(7)
_cell_measurement_theta_max      17.4830
_cell_measurement_theta_min      3.6560
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26276
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.39
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      246.0(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9193
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00  -36.80   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0825 -178.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   49.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0825   57.0000   90.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   48.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0825   57.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   54.00   81.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4888   19.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   21.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4888   19.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00   80.60   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4888  178.0000  -90.0000 42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0028923000
_diffrn_orient_matrix_UB_12      -0.0470552000
_diffrn_orient_matrix_UB_13      0.0218307000
_diffrn_orient_matrix_UB_21      -0.0315691000
_diffrn_orient_matrix_UB_22      0.0014748000
_diffrn_orient_matrix_UB_23      -0.0042949000
_diffrn_orient_matrix_UB_31      0.0024861000
_diffrn_orient_matrix_UB_32      -0.0357577000
_diffrn_orient_matrix_UB_33      -0.0289072000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1803
_reflns_number_total             5302
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2341
_refine_ls_R_factor_gt           0.1081
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          1.838
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3108
_refine_ls_wR_factor_ref         0.4148
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.57488(4) 0.88284(9) 0.71734(6) 0.1172(7) Uani 1 1 d . . .
S1 S 0.52535(14) 0.8589(3) 0.82500(18) 0.1161(11) Uani 1 1 d . . .
C10 C 0.7024(13) 0.831(3) 0.8431(19) 0.37(3) Uani 1 1 d . . .
H10A H 0.7336 0.8136 0.8737 0.443 Uiso 1 1 calc R . .
H10B H 0.6715 0.7799 0.8350 0.443 Uiso 1 1 calc R . .
C4 C 0.6698(6) 0.8937(15) 0.6889(11) 0.142(6) Uani 1 1 d . . .
H4 H 0.6973 0.8344 0.6884 0.171 Uiso 1 1 calc R . .
N N 0.5372(6) 0.653(2) 0.8503(10) 0.217(9) Uani 1 1 d . . .
H H 0.5385 0.5848 0.8352 0.260 Uiso 1 1 calc R . .
N10 N 0.5987(12) 0.605(2) 0.724(2) 0.33(3) Uani 1 1 d . . .
H10 H 0.5952 0.5445 0.7481 0.396 Uiso 1 1 calc R . .
C18 C 0.6199(9) 0.615(3) 0.6704(8) 0.239(18) Uani 1 1 d . . .
H18 H 0.6223 0.6783 0.6421 0.287 Uiso 1 1 calc R . .
P1 P 0.5981(9) 0.7080(11) 0.4153(5) 0.338(8) Uani 1 1 d . . .
C7 C 0.5819(11) 1.062(2) 0.687(3) 0.237(17) Uani 1 1 d . . .
H7 H 0.5544 1.1216 0.6858 0.284 Uiso 1 1 calc R . .
F4 F 0.6270(10) 0.7992(13) 0.4416(6) 0.267(9) Uani 1 1 d . . .
C19 C 0.5539(10) 0.7079(19) 0.8058(11) 0.162(8) Uani 1 1 d . . .
N7 N 0.5787(5) 0.7183(10) 0.7428(7) 0.123(4) Uani 1 1 d . . .
O O 0.7084(8) 0.1883(14) 0.5865(12) 0.237(7) Uani 1 1 d . . .
F5 F 0.5757(16) 0.836(3) 0.4020(18) 0.58(3) Uani 1 1 d . . .
C8 C 0.7022(11) 0.921(2) 0.8142(10) 0.216(11) Uani 1 1 d . . .
H8 H 0.6745 0.9546 0.8480 0.259 Uiso 1 1 calc R . .
C20 C 0.5170(7) 0.6464(16) 0.9135(8) 0.170(7) Uani 1 1 d . . .
H20A H 0.4968 0.5743 0.9187 0.204 Uiso 1 1 calc R . .
H20B H 0.4865 0.7044 0.9195 0.204 Uiso 1 1 calc R . .
C12 C 0.6926(9) 0.2872(15) 0.6058(14) 0.31(3) Uani 1 1 d G . .
C13 C 0.6922(8) 0.382(2) 0.5648(8) 0.190(8) Uani 1 1 d G . .
H13 H 0.7078 0.3793 0.5199 0.228 Uiso 1 1 calc R . .
C14 C 0.6686(7) 0.4812(15) 0.5902(9) 0.218(10) Uani 1 1 d G . .
H14 H 0.6683 0.5454 0.5624 0.262 Uiso 1 1 calc R . .
C15 C 0.6456(7) 0.4854(18) 0.6565(11) 0.30(2) Uani 1 1 d G . .
C16 C 0.6460(8) 0.390(3) 0.6975(8) 0.64(8) Uani 1 1 d G . .
H16 H 0.6304 0.3933 0.7424 0.773 Uiso 1 1 calc R . .
C17 C 0.6696(9) 0.2914(19) 0.6722(13) 0.38(4) Uani 1 1 d G . .
H17 H 0.6699 0.2272 0.6999 0.462 Uiso 1 1 calc R . .
C5 C 0.6614(8) 0.9548(18) 0.7502(12) 0.146(5) Uani 1 1 d . . .
C9 C 0.7490(11) 1.0173(17) 0.8204(10) 0.232(9) Uani 1 1 d . . .
H9A H 0.7689 1.0129 0.8647 0.349 Uiso 1 1 calc R . .
H9B H 0.7286 1.0884 0.8163 0.349 Uiso 1 1 calc R . .
H9C H 0.7785 1.0104 0.7839 0.349 Uiso 1 1 calc R . .
C3 C 0.6371(8) 0.920(2) 0.6273(9) 0.176(8) Uani 1 1 d . . .
H3 H 0.6470 0.8836 0.5862 0.211 Uiso 1 1 calc R . .
C2 C 0.5928(13) 0.997(2) 0.6268(19) 0.211(12) Uani 1 1 d . . .
C1 C 0.5545(10) 1.020(3) 0.5658(14) 0.330(19) Uani 1 1 d . . .
H1A H 0.5387 0.9510 0.5476 0.495 Uiso 1 1 calc R . .
H1B H 0.5782 1.0574 0.5307 0.495 Uiso 1 1 calc R . .
H1C H 0.5215 1.0683 0.5793 0.495 Uiso 1 1 calc R . .
C6 C 0.6153(14) 1.034(2) 0.7497(15) 0.201(8) Uani 1 1 d . . .
H6 H 0.6051 1.0697 0.7910 0.241 Uiso 1 1 calc R . .
C11 C 0.7190(16) 0.163(3) 0.5200(17) 0.34(2) Uani 1 1 d . . .
H11A H 0.7100 0.2274 0.4915 0.510 Uiso 1 1 calc R . .
H11B H 0.6937 0.1012 0.5063 0.510 Uiso 1 1 calc R . .
H11C H 0.7608 0.1427 0.5143 0.510 Uiso 1 1 calc R . .
F1 F 0.6530(15) 0.670(4) 0.454(2) 0.65(4) Uani 1 1 d . . .
F3 F 0.6349(14) 0.734(2) 0.3560(11) 0.427(17) Uani 1 1 d . . .
F6 F 0.5863(16) 0.721(3) 0.4893(11) 0.50(2) Uani 1 1 d . . .
F2 F 0.591(4) 0.607(2) 0.403(2) 0.87(8) Uani 1 1 d . . .
C21 C 0.5600(14) 0.657(3) 0.9694(12) 0.313(18) Uani 1 1 d . . .
H21A H 0.5911 0.7098 0.9563 0.470 Uiso 1 1 calc R . .
H21B H 0.5780 0.5853 0.9789 0.470 Uiso 1 1 calc R . .
H21C H 0.5397 0.6841 1.0103 0.470 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.384(4) . ?
Ru1 S1 2.400(3) 4_656 ?
Ru1 C4 2.192(13) . ?
Ru1 C7 2.24(2) . ?
Ru1 N7 2.037(12) . ?
Ru1 C5 2.209(15) . ?
Ru1 C3 2.278(16) . ?
Ru1 C2 2.26(3) . ?
Ru1 C6 2.12(2) . ?
S1 Ru1 2.400(3) 4_656 ?
S1 C19 1.96(3) . ?
C10 H10A 0.9400 . ?
C10 H10B 0.9400 . ?
C10 C8 1.21(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.41(2) . ?
C4 C3 1.44(2) . ?
N H 0.8700 . ?
N C19 1.15(2) . ?
N C20 1.31(2) . ?
N10 H10 0.8700 . ?
N10 C18 1.15(4) . ?
N10 N7 1.47(4) . ?
C18 H18 0.9400 . ?
C18 C15 1.68(4) . ?
P1 F4 1.370(18) . ?
P1 F5 1.63(2) . ?
P1 F1 1.51(3) . ?
P1 F3 1.45(2) . ?
P1 F6 1.47(2) . ?
P1 F2 1.25(3) . ?
C7 H7 0.9400 . ?
C7 C2 1.42(4) . ?
C7 C6 1.48(4) . ?
F4 F5 1.45(3) . ?
F4 F1 1.67(5) . ?
F4 F6 1.60(2) . ?
C19 N7 1.35(2) . ?
O C12 1.29(2) . ?
O C11 1.35(3) . ?
C8 H8 0.9900 . ?
C8 C5 1.59(3) . ?
C8 C9 1.57(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.46(3) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 H13 0.9400 . ?
C13 C14 1.3900 . ?
C14 H14 0.9400 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9400 . ?
C16 C17 1.3900 . ?
C17 H17 0.9400 . ?
C5 C6 1.40(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C3 H3 0.9400 . ?
C3 C2 1.34(3) . ?
C2 C1 1.49(4) . ?
C1 H1A 0.9701 . ?
C1 H1B 0.9701 . ?
C1 H1C 0.9701 . ?
C6 H6 0.9400 . ?
C11 H11A 0.9701 . ?
C11 H11B 0.9701 . ?
C11 H11C 0.9701 . ?
F1 F6 1.75(5) . ?
C21 H21A 0.9892 . ?
C21 H21B 0.9888 . ?
C21 H21C 0.9883 . ?

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
S1 Ru1 S1 81.66(13) . 4_656 ?
C4 Ru1 S1 145.2(6) . 4_656 ?
C4 Ru1 S1 132.5(6) . . ?
C4 Ru1 C7 78.9(9) . . ?
C4 Ru1 C5 37.4(6) . . ?
C4 Ru1 C3 37.5(6) . . ?
C4 Ru1 C2 66.3(9) . . ?
C7 Ru1 S1 95.1(8) . 4_656 ?
C7 Ru1 S1 112.5(13) . . ?
C7 Ru1 C3 64.0(12) . . ?
C7 Ru1 C2 36.9(11) . . ?
N7 Ru1 S1 71.9(4) . . ?
N7 Ru1 S1 90.4(3) . 4_656 ?
N7 Ru1 C4 94.5(5) . . ?
N7 Ru1 C7 173.4(8) . . ?
N7 Ru1 C5 105.7(6) . . ?
N7 Ru1 C3 110.7(8) . . ?
N7 Ru1 C2 140.0(10) . . ?
N7 Ru1 C6 137.6(11) . . ?
C5 Ru1 S1 101.4(6) . . ?
C5 Ru1 S1 163.8(6) . 4_656 ?
C5 Ru1 C7 68.9(9) . . ?
C5 Ru1 C3 67.2(7) . . ?
C5 Ru1 C2 80.5(9) . . ?
C3 Ru1 S1 109.1(4) . 4_656 ?
C3 Ru1 S1 168.6(5) . . ?
C2 Ru1 S1 146.9(9) . . ?
C2 Ru1 S1 88.3(8) . 4_656 ?
C2 Ru1 C3 34.4(7) . . ?
C6 Ru1 S1 92.3(7) . . ?
C6 Ru1 S1 126.9(10) . 4_656 ?
C6 Ru1 C4 67.2(9) . . ?
C6 Ru1 C7 39.5(10) . . ?
C6 Ru1 C5 37.7(8) . . ?
C6 Ru1 C3 78.4(9) . . ?
C6 Ru1 C2 68.9(11) . . ?
Ru1 S1 Ru1 96.68(13) . 4_656 ?
C19 S1 Ru1 78.1(6) . . ?
C19 S1 Ru1 110.4(5) . 4_656 ?
H10A C10 H10B 120.0 . . ?
C8 C10 H10A 120.0 . . ?
C8 C10 H10B 120.0 . . ?
Ru1 C4 H4 126.1 . . ?
C5 C4 Ru1 72.0(8) . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.3(17) . . ?
C3 C4 Ru1 74.5(9) . . ?
C3 C4 H4 119.4 . . ?
C19 N H 105.8 . . ?
C19 N C20 148(3) . . ?
C20 N H 105.9 . . ?
C18 N10 H10 127.7 . . ?
C18 N10 N7 105(2) . . ?
N7 N10 H10 127.5 . . ?
N10 C18 H18 129.5 . . ?
N10 C18 C15 101(3) . . ?
C15 C18 H18 129.4 . . ?
F4 P1 F5 56.9(17) . . ?
F4 P1 F1 71(3) . . ?
F4 P1 F3 81.7(16) . . ?
F4 P1 F6 68.3(13) . . ?
F1 P1 F5 128(3) . . ?
F3 P1 F5 81.0(14) . . ?
F3 P1 F1 90(2) . . ?
F3 P1 F6 149(2) . . ?
F6 P1 F5 90(2) . . ?
F6 P1 F1 72(2) . . ?
F2 P1 F4 155(4) . . ?
F2 P1 F5 148(4) . . ?
F2 P1 F1 84(4) . . ?
F2 P1 F3 98(3) . . ?
F2 P1 F6 105(3) . . ?
Ru1 C7 H7 133.4 . . ?
C2 C7 Ru1 72.5(14) . . ?
C2 C7 H7 121.2 . . ?
C2 C7 C6 118(3) . . ?
C6 C7 Ru1 65.8(11) . . ?
C6 C7 H7 121.1 . . ?
P1 F4 F5 71(2) . . ?
P1 F4 F1 58.4(18) . . ?
P1 F4 F6 58.8(13) . . ?
F5 F4 F1 129(3) . . ?
F5 F4 F6 92(2) . . ?
F6 F4 F1 64.8(19) . . ?
N C19 S1 106(2) . . ?
N C19 N7 150(3) . . ?
N7 C19 S1 102.8(11) . . ?
N10 N7 Ru1 147.6(17) . . ?
C19 N7 Ru1 107.0(12) . . ?
C19 N7 N10 105.3(18) . . ?
C12 O C11 122(3) . . ?
F4 F5 P1 52.4(9) . . ?
C10 C8 H8 93.3 . . ?
C10 C8 C5 126(2) . . ?
C10 C8 C9 128(2) . . ?
C5 C8 H8 93.3 . . ?
C9 C8 H8 93.4 . . ?
C9 C8 C5 104.4(16) . . ?
N C20 H20A 107.7 . . ?
N C20 H20B 107.9 . . ?
N C20 C21 117.9(16) . . ?
H20A C20 H20B 107.1 . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 107.8 . . ?
O C12 C13 126(2) . . ?
O C12 C17 114(2) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C18 108.0(16) . . ?
C16 C15 C18 132.0(16) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C4 C5 Ru1 70.7(9) . . ?
C4 C5 C8 117(2) . . ?
C8 C5 Ru1 128.5(11) . . ?
C6 C5 Ru1 67.6(10) . . ?
C6 C5 C4 116.3(19) . . ?
C6 C5 C8 127(2) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Ru1 C3 H3 134.6 . . ?
C4 C3 Ru1 68.0(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 Ru1 72.2(14) . . ?
C2 C3 C4 122(2) . . ?
C2 C3 H3 119.0 . . ?
C7 C2 Ru1 70.6(16) . . ?
C7 C2 C1 116(3) . . ?
C3 C2 Ru1 73.4(13) . . ?
C3 C2 C7 120(3) . . ?
C3 C2 C1 124(3) . . ?
C1 C2 Ru1 129.3(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ru1 C6 H6 123.0 . . ?
C7 C6 Ru1 74.7(14) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 Ru1 74.8(12) . . ?
C5 C6 C7 122(3) . . ?
C5 C6 H6 118.8 . . ?
O C11 H11A 109.4 . . ?
O C11 H11B 109.5 . . ?
O C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 F1 F4 50.7(13) . . ?
P1 F1 F6 53.0(16) . . ?
F4 F1 F6 55(2) . . ?
P1 F6 F4 52.9(9) . . ?
P1 F6 F1 54.9(14) . . ?
F4 F6 F1 59.7(15) . . ?
C20 C21 H21A 111.7 . . ?
C20 C21 H21B 111.5 . . ?
C20 C21 H21C 111.2 . . ?
H21A C21 H21B 107.4 . . ?
H21A C21 H21C 107.5 . . ?
H21B C21 H21C 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C19 N -178.0(14) . . . . ?
Ru1 S1 C19 N -85.2(14) 4_656 . . . ?
Ru1 S1 C19 N7 88.9(10) 4_656 . . . ?
Ru1 S1 C19 N7 -3.9(9) . . . . ?
Ru1 C4 C5 C8 124.2(12) . . . . ?
Ru1 C4 C5 C6 -51.4(13) . . . . ?
Ru1 C4 C3 C2 50.0(18) . . . . ?
Ru1 C7 C2 C3 -56.8(19) . . . . ?
Ru1 C7 C2 C1 125(2) . . . . ?
Ru1 C7 C6 C5 60.4(15) . . . . ?
Ru1 C5 C6 C7 -60.4(16) . . . . ?
Ru1 C3 C2 C7 55(2) . . . . ?
Ru1 C3 C2 C1 -127(2) . . . . ?
S1 Ru1 S1 Ru1 -13.78(17) 4_656 . . 4_656 ?
S1 Ru1 S1 C19 95.8(5) 4_656 . . . ?
S1 Ru1 C4 C5 -40.8(12) . . . . ?
S1 Ru1 C4 C5 152.6(10) 4_656 . . . ?
S1 Ru1 C4 C3 21.5(18) 4_656 . . . ?
S1 Ru1 C4 C3 -171.9(12) . . . . ?
S1 Ru1 C7 C2 -163.4(16) . . . . ?
S1 Ru1 C7 C2 -80.3(18) 4_656 . . . ?
S1 Ru1 C7 C6 147.2(19) 4_656 . . . ?
S1 Ru1 C7 C6 64.1(19) . . . . ?
S1 Ru1 N7 N10 179.7(18) . . . . ?
S1 Ru1 N7 N10 98.6(17) 4_656 . . . ?
S1 Ru1 N7 C19 -85.0(9) 4_656 . . . ?
S1 Ru1 N7 C19 -3.9(9) . . . . ?
S1 Ru1 C5 C4 150.6(10) . . . . ?
S1 Ru1 C5 C4 -110(2) 4_656 . . . ?
S1 Ru1 C5 C8 41(2) . . . . ?
S1 Ru1 C5 C8 140.9(18) 4_656 . . . ?
S1 Ru1 C5 C6 21(3) 4_656 . . . ?
S1 Ru1 C5 C6 -78.7(14) . . . . ?
S1 Ru1 C3 C4 32(4) . . . . ?
S1 Ru1 C3 C4 -167.2(11) 4_656 . . . ?
S1 Ru1 C3 C2 -105(3) . . . . ?
S1 Ru1 C3 C2 55.8(19) 4_656 . . . ?
S1 Ru1 C2 C7 29(3) . . . . ?
S1 Ru1 C2 C7 100.8(18) 4_656 . . . ?
S1 Ru1 C2 C3 -128.6(16) 4_656 . . . ?
S1 Ru1 C2 C3 159.6(10) . . . . ?
S1 Ru1 C2 C1 -80(4) . . . . ?
S1 Ru1 C2 C1 -8(3) 4_656 . . . ?
S1 Ru1 C6 C7 -42(2) 4_656 . . . ?
S1 Ru1 C6 C7 -124(2) . . . . ?
S1 Ru1 C6 C5 105.9(13) . . . . ?
S1 Ru1 C6 C5 -172.8(10) 4_656 . . . ?
S1 C19 N7 Ru1 4.6(10) . . . . ?
S1 C19 N7 N10 -177.4(10) . . . . ?
C10 C8 C5 Ru1 24(5) . . . . ?
C10 C8 C5 C4 -62(4) . . . . ?
C10 C8 C5 C6 113(4) . . . . ?
C4 Ru1 S1 Ru1 173.9(7) . . . 4_656 ?
C4 Ru1 S1 C19 -76.5(8) . . . . ?
C4 Ru1 C7 C2 65.0(18) . . . . ?
C4 Ru1 C7 C6 -67.5(18) . . . . ?
C4 Ru1 N7 N10 -46.8(18) . . . . ?
C4 Ru1 N7 C19 129.6(11) . . . . ?
C4 Ru1 C5 C8 -109(3) . . . . ?
C4 Ru1 C5 C6 130.8(18) . . . . ?
C4 Ru1 C3 C2 -137(2) . . . . ?
C4 Ru1 C2 C7 -103.7(19) . . . . ?
C4 Ru1 C2 C3 27.0(15) . . . . ?
C4 Ru1 C2 C1 148(4) . . . . ?
C4 Ru1 C6 C7 100(2) . . . . ?
C4 Ru1 C6 C5 -29.9(12) . . . . ?
C4 C5 C6 Ru1 52.9(13) . . . . ?
C4 C5 C6 C7 -7(2) . . . . ?
C4 C3 C2 Ru1 -48.3(16) . . . . ?
C4 C3 C2 C7 7(3) . . . . ?
C4 C3 C2 C1 -174.8(19) . . . . ?
N C19 N7 Ru1 173(3) . . . . ?
N C19 N7 N10 -9(4) . . . . ?
N10 C18 C15 C14 175.2(14) . . . . ?
N10 C18 C15 C16 -4(2) . . . . ?
C18 N10 N7 Ru1 -3(3) . . . . ?
C18 N10 N7 C19 -179.8(16) . . . . ?
C18 C15 C16 C17 178.7(17) . . . . ?
P1 F4 F1 F6 -67.6(16) . . . . ?
P1 F4 F6 F1 67(2) . . . . ?
P1 F1 F6 F4 -63.6(13) . . . . ?
C7 Ru1 S1 Ru1 78.3(9) . . . 4_656 ?
C7 Ru1 S1 C19 -172.2(11) . . . . ?
C7 Ru1 C4 C5 69.7(16) . . . . ?
C7 Ru1 C4 C3 -61.4(17) . . . . ?
C7 Ru1 N7 N10 -47(13) . . . . ?
C7 Ru1 N7 C19 129(12) . . . . ?
C7 Ru1 C5 C4 -99.5(17) . . . . ?
C7 Ru1 C5 C8 151(3) . . . . ?
C7 Ru1 C5 C6 31.3(18) . . . . ?
C7 Ru1 C3 C4 106.5(15) . . . . ?
C7 Ru1 C3 C2 -30.5(19) . . . . ?
C7 Ru1 C2 C3 131(3) . . . . ?
C7 Ru1 C2 C1 -109(4) . . . . ?
C7 Ru1 C6 C5 -130(3) . . . . ?
F4 P1 F1 F6 72.6(19) . . . . ?
F4 P1 F6 F1 -76(2) . . . . ?
F4 F1 F6 P1 63.6(13) . . . . ?
C19 N C20 C21 -77(4) . . . . ?
N7 Ru1 S1 Ru1 -106.9(3) . . . 4_656 ?
N7 Ru1 S1 C19 2.6(6) . . . . ?
N7 Ru1 C4 C5 -110.2(11) . . . . ?
N7 Ru1 C4 C3 118.7(14) . . . . ?
N7 Ru1 C7 C2 66(13) . . . . ?
N7 Ru1 C7 C6 -67(14) . . . . ?
N7 Ru1 C5 C4 76.4(11) . . . . ?
N7 Ru1 C5 C8 -33(2) . . . . ?
N7 Ru1 C5 C6 -152.8(14) . . . . ?
N7 Ru1 C3 C4 -69.2(14) . . . . ?
N7 Ru1 C3 C2 153.8(17) . . . . ?
N7 Ru1 C2 C7 -170.7(13) . . . . ?
N7 Ru1 C2 C3 -40(2) . . . . ?
N7 Ru1 C2 C1 81(3) . . . . ?
N7 Ru1 C6 C7 171.0(18) . . . . ?
N7 Ru1 C6 C5 40.6(19) . . . . ?
N7 N10 C18 C15 175.9(11) . . . . ?
O C12 C13 C14 174(2) . . . . ?
O C12 C17 C16 -174.4(18) . . . . ?
F5 P1 F4 F1 -177(2) . . . . ?
F5 P1 F4 F6 105(2) . . . . ?
F5 P1 F1 F4 3(3) . . . . ?
F5 P1 F1 F6 75(2) . . . . ?
F5 P1 F6 F4 -54.0(18) . . . . ?
F5 P1 F6 F1 -130(3) . . . . ?
F5 F4 F1 P1 -3(3) . . . . ?
F5 F4 F1 F6 -71(3) . . . . ?
F5 F4 F6 P1 66(2) . . . . ?
F5 F4 F6 F1 133(3) . . . . ?
C8 C5 C6 Ru1 -122.2(15) . . . . ?
C8 C5 C6 C7 177.4(15) . . . . ?
C20 N C19 S1 -20(4) . . . . ?
C20 N C19 N7 172(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C14 C15 C18 -179.0(14) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C5 Ru1 S1 Ru1 150.1(6) . . . 4_656 ?
C5 Ru1 S1 C19 -100.4(8) . . . . ?
C5 Ru1 C4 C3 -131.1(17) . . . . ?
C5 Ru1 C7 C2 102.6(19) . . . . ?
C5 Ru1 C7 C6 -29.9(16) . . . . ?
C5 Ru1 N7 N10 -83.1(19) . . . . ?
C5 Ru1 N7 C19 93.3(11) . . . . ?
C5 Ru1 C3 C4 29.7(11) . . . . ?
C5 Ru1 C3 C2 -107(2) . . . . ?
C5 Ru1 C2 C7 -67.5(17) . . . . ?
C5 Ru1 C2 C3 63.2(17) . . . . ?
C5 Ru1 C2 C1 -176(3) . . . . ?
C5 Ru1 C6 C7 130(3) . . . . ?
C5 C4 C3 Ru1 -57.0(12) . . . . ?
C5 C4 C3 C2 -7(3) . . . . ?
C9 C8 C5 Ru1 -167.4(17) . . . . ?
C9 C8 C5 C4 107(2) . . . . ?
C9 C8 C5 C6 -78(2) . . . . ?
C3 Ru1 S1 Ru1 148(3) . . . 4_656 ?
C3 Ru1 S1 C19 -102(3) . . . . ?
C3 Ru1 C4 C5 131.1(17) . . . . ?
C3 Ru1 C7 C2 28.5(16) . . . . ?
C3 Ru1 C7 C6 -104.0(18) . . . . ?
C3 Ru1 N7 N10 -12.0(19) . . . . ?
C3 Ru1 N7 C19 164.4(10) . . . . ?
C3 Ru1 C5 C4 -29.8(11) . . . . ?
C3 Ru1 C5 C8 -139(3) . . . . ?
C3 Ru1 C5 C6 100.9(15) . . . . ?
C3 Ru1 C2 C7 -131(3) . . . . ?
C3 Ru1 C2 C1 121(4) . . . . ?
C3 Ru1 C6 C7 62.9(19) . . . . ?
C3 Ru1 C6 C5 -67.5(13) . . . . ?
C3 C4 C5 Ru1 58.2(13) . . . . ?
C3 C4 C5 C8 -177.6(13) . . . . ?
C3 C4 C5 C6 7(2) . . . . ?
C2 Ru1 S1 Ru1 60.0(15) . . . 4_656 ?
C2 Ru1 S1 C19 169.5(15) . . . . ?
C2 Ru1 C4 C5 106.2(15) . . . . ?
C2 Ru1 C4 C3 -24.9(15) . . . . ?
C2 Ru1 C7 C6 -132(3) . . . . ?
C2 Ru1 N7 N10 11(2) . . . . ?
C2 Ru1 N7 C19 -172.8(14) . . . . ?
C2 Ru1 C5 C4 -63.0(13) . . . . ?
C2 Ru1 C5 C8 -172(3) . . . . ?
C2 Ru1 C5 C6 67.7(15) . . . . ?
C2 Ru1 C3 C4 137(2) . . . . ?
C2 Ru1 C6 C7 28.3(18) . . . . ?
C2 Ru1 C6 C5 -102.1(15) . . . . ?
C2 C7 C6 Ru1 -52.5(19) . . . . ?
C2 C7 C6 C5 8(3) . . . . ?
C6 Ru1 S1 Ru1 113.2(10) . . . 4_656 ?
C6 Ru1 S1 C19 -137.2(11) . . . . ?
C6 Ru1 C4 C5 30.1(12) . . . . ?
C6 Ru1 C4 C3 -101.0(15) . . . . ?
C6 Ru1 C7 C2 132(3) . . . . ?
C6 Ru1 N7 N10 -108(2) . . . . ?
C6 Ru1 N7 C19 68.9(15) . . . . ?
C6 Ru1 C5 C4 -130.8(18) . . . . ?
C6 Ru1 C5 C8 120(3) . . . . ?
C6 Ru1 C3 C4 67.5(14) . . . . ?
C6 Ru1 C3 C2 -69.5(19) . . . . ?
C6 Ru1 C2 C7 -30.2(17) . . . . ?
C6 Ru1 C2 C3 100.5(18) . . . . ?
C6 Ru1 C2 C1 -139(4) . . . . ?
C6 C7 C2 Ru1 49.4(18) . . . . ?
C6 C7 C2 C3 -7(3) . . . . ?
C6 C7 C2 C1 174.4(17) . . . . ?
C11 O C12 C13 -9(3) . . . . ?
C11 O C12 C17 165(2) . . . . ?
F1 P1 F4 F5 177(2) . . . . ?
F1 P1 F4 F6 -78(2) . . . . ?
F1 P1 F5 F4 -3(3) . . . . ?
F1 P1 F6 F4 76(2) . . . . ?
F1 F4 F5 P1 3(3) . . . . ?
F1 F4 F6 P1 -67(2) . . . . ?
F3 P1 F4 F5 84.6(16) . . . . ?
F3 P1 F4 F1 -93(3) . . . . ?
F3 P1 F4 F6 -171(2) . . . . ?
F3 P1 F5 F4 -86.0(18) . . . . ?
F3 P1 F1 F4 81.3(16) . . . . ?
F3 P1 F1 F6 154(2) . . . . ?
F3 P1 F6 F4 18(5) . . . . ?
F3 P1 F6 F1 -58(5) . . . . ?
F6 P1 F4 F5 -105(2) . . . . ?
F6 P1 F4 F1 78(2) . . . . ?
F6 P1 F5 F4 63.9(17) . . . . ?
F6 P1 F1 F4 -72.6(18) . . . . ?
F6 F4 F5 P1 -55.9(15) . . . . ?
F6 F4 F1 P1 67.6(16) . . . . ?
F2 P1 F4 F5 176(6) . . . . ?
F2 P1 F4 F1 -2(7) . . . . ?
F2 P1 F4 F6 -80(6) . . . . ?
F2 P1 F5 F4 -177(5) . . . . ?
F2 P1 F1 F4 179(3) . . . . ?
F2 P1 F1 F6 -108(3) . . . . ?
F2 P1 F6 F4 155(4) . . . . ?
F2 P1 F6 F1 79(4) . . . . ?

####################################################################### 
# 
# 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_0124-huo-zq-1
_database_code_depnum_ccdc_archive 'CCDC 1479475'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-09-17
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H48 N6 O2 Ru2 S2, Cl, F6 P, 2(H2 O)'
_chemical_formula_sum            'C38 H52 Cl F6 N6 O4 P Ru2 S2'
_chemical_formula_weight         1103.54
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.8583(11)
_cell_length_b                   15.1999(11)
_cell_length_c                   24.0255(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.636(6)
_cell_angle_gamma                90.00
_cell_volume                     4673.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7375
_cell_measurement_theta_min      2.8801
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.1549
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19939
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   15.00   0.5000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7229   19.0000  -60.0000 138

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   88.00   0.5000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9729   38.0000   60.0000 184

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   56.00   0.5000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9729   57.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   64.00   0.5000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9729  178.0000  -90.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0130612000
_diffrn_orient_matrix_UB_12      0.0405167000
_diffrn_orient_matrix_UB_13      0.0135864000
_diffrn_orient_matrix_UB_21      -0.0399083000
_diffrn_orient_matrix_UB_22      -0.0068719000
_diffrn_orient_matrix_UB_23      0.0179301000
_diffrn_orient_matrix_UB_31      0.0361902000
_diffrn_orient_matrix_UB_32      -0.0221199000
_diffrn_orient_matrix_UB_33      0.0193123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4115
_reflns_number_total             8242
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8242
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.0919
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0458P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1844
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.34360(7) 0.36455(5) 0.17071(3) 0.0491(3) Uani 1 1 d . . .
Ru2 Ru 0.36266(7) 0.37701(6) 0.32150(3) 0.0541(3) Uani 1 1 d . . .
Cl1 Cl 0.4978(2) 0.61695(17) 0.13714(10) 0.0698(8) Uani 1 1 d . . .
S1 S 0.3692(2) 0.26551(17) 0.24987(10) 0.0525(7) Uani 1 1 d . . .
S2 S 0.3787(2) 0.47406(17) 0.24287(10) 0.0544(8) Uani 1 1 d . . .
P1 P 0.9502(6) 0.1616(6) 0.2288(4) 0.186(3) Uani 1 1 d . . .
F1 F 0.9812(12) 0.2585(10) 0.2265(5) 0.243(7) Uani 1 1 d . . .
F2 F 0.9327(12) 0.1664(11) 0.1624(6) 0.279(8) Uani 1 1 d . . .
F3 F 1.0706(11) 0.1408(10) 0.2224(6) 0.237(6) Uani 1 1 d . . .
F4 F 0.9299(15) 0.0589(11) 0.2264(8) 0.339(11) Uani 1 1 d . . .
F5 F 0.9724(9) 0.1618(10) 0.2923(5) 0.252(7) Uani 1 1 d . . .
F6 F 0.8322(10) 0.1865(13) 0.2356(6) 0.309(10) Uani 1 1 d . . .
O1 O 0.8156(8) 0.5847(7) 0.0365(4) 0.110(3) Uani 1 1 d . . .
O2 O 0.9822(11) 0.3932(11) 0.4532(6) 0.169(6) Uani 1 1 d . . .
O3 O 0.8168(10) 0.4730(12) 0.2637(9) 0.211(6) Uani 1 1 d D . .
H3A H 0.829(19) 0.418(3) 0.264(14) 0.317 Uiso 1 1 d D . .
H3B H 0.873(11) 0.500(14) 0.258(12) 0.317 Uiso 1 1 d D . .
O4 O 0.5110(17) 0.3966(15) -0.0073(5) 0.237(7) Uani 1 1 d D . .
H4C H 0.54(2) 0.348(12) -0.010(10) 0.356 Uiso 1 1 d D . .
H4D H 0.49(2) 0.415(16) -0.040(4) 0.356 Uiso 1 1 d D . .
N1 N 0.5764(7) 0.2216(5) 0.2560(3) 0.059(2) Uani 1 1 d . . .
H1A H 0.6376 0.2257 0.2447 0.070 Uiso 1 1 calc R . .
H1B H 0.5665 0.1888 0.2842 0.070 Uiso 1 1 calc R . .
N2 N 0.4987(7) 0.3196(5) 0.1858(3) 0.053(2) Uani 1 1 d . . .
N3 N 0.5971(7) 0.3289(5) 0.1674(3) 0.056(2) Uani 1 1 d . . .
N4 N 0.5885(7) 0.5073(5) 0.2472(3) 0.070(3) Uani 1 1 d . . .
H4A H 0.6514 0.5024 0.2626 0.083 Uiso 1 1 calc R . .
H4B H 0.5756 0.5397 0.2180 0.083 Uiso 1 1 calc R . .
N5 N 0.5162(7) 0.4132(5) 0.3125(3) 0.050(2) Uani 1 1 d . . .
N6 N 0.6132(7) 0.4029(6) 0.3405(3) 0.060(2) Uani 1 1 d . . .
C1 C 0.4980(8) 0.2655(6) 0.2303(4) 0.047(3) Uani 1 1 d . . .
C2 C 0.6048(9) 0.3910(7) 0.1326(4) 0.057(3) Uani 1 1 d . . .
H2 H 0.5461 0.4229 0.1189 0.068 Uiso 1 1 calc R . .
C3 C 0.7069(9) 0.4116(7) 0.1144(4) 0.057(3) Uani 1 1 d . . .
C4 C 0.7176(9) 0.4855(8) 0.0821(4) 0.066(3) Uani 1 1 d . . .
H4 H 0.6592 0.5195 0.0707 0.080 Uiso 1 1 calc R . .
C5 C 0.8142(12) 0.5092(9) 0.0668(5) 0.071(4) Uani 1 1 d . . .
C6 C 0.9152(12) 0.6213(10) 0.0257(6) 0.141(6) Uani 1 1 d . . .
H6A H 0.9041 0.6704 0.0006 0.211 Uiso 1 1 calc R . .
H6B H 0.9557 0.5773 0.0090 0.211 Uiso 1 1 calc R . .
H6C H 0.9520 0.6408 0.0602 0.211 Uiso 1 1 calc R . .
C7 C 0.9008(11) 0.4617(9) 0.0853(5) 0.081(4) Uani 1 1 d . . .
H7 H 0.9664 0.4809 0.0773 0.097 Uiso 1 1 calc R . .
C8 C 0.8920(11) 0.3861(11) 0.1154(6) 0.105(5) Uani 1 1 d . . .
H8 H 0.9513 0.3526 0.1259 0.126 Uiso 1 1 calc R . .
C9 C 0.7942(11) 0.3585(8) 0.1307(5) 0.085(4) Uani 1 1 d . . .
H9 H 0.7876 0.3069 0.1509 0.101 Uiso 1 1 calc R . .
C10 C 0.2124(11) 0.5577(8) 0.1389(5) 0.107(5) Uani 1 1 d . . .
H10A H 0.1878 0.5610 0.1753 0.161 Uiso 1 1 calc R . .
H10B H 0.1604 0.5814 0.1116 0.161 Uiso 1 1 calc R . .
H10C H 0.2758 0.5910 0.1387 0.161 Uiso 1 1 calc R . .
C11 C 0.2332(10) 0.4622(9) 0.1248(5) 0.068(3) Uani 1 1 d . . .
C12 C 0.3122(10) 0.4388(9) 0.0908(5) 0.076(4) Uani 1 1 d . . .
H12 H 0.3504 0.4827 0.0751 0.091 Uiso 1 1 calc R . .
C13 C 0.3339(9) 0.3508(9) 0.0805(4) 0.071(4) Uani 1 1 d . . .
H13 H 0.3885 0.3372 0.0593 0.086 Uiso 1 1 calc R . .
C14 C 0.2742(10) 0.2806(8) 0.1017(4) 0.064(3) Uani 1 1 d . . .
C15 C 0.1975(9) 0.3063(8) 0.1379(4) 0.065(3) Uani 1 1 d . . .
H15 H 0.1593 0.2631 0.1543 0.078 Uiso 1 1 calc R . .
C16 C 0.1786(8) 0.3947(8) 0.1493(4) 0.065(3) Uani 1 1 d . . .
H16 H 0.1290 0.4091 0.1735 0.079 Uiso 1 1 calc R . .
C17 C 0.2910(12) 0.1854(9) 0.0851(6) 0.112(5) Uani 1 1 d . . .
H17 H 0.3610 0.1842 0.0722 0.134 Uiso 1 1 calc R . .
C18 C 0.2182(13) 0.1633(9) 0.0344(6) 0.155(7) Uani 1 1 d . . .
H18A H 0.1515 0.1464 0.0457 0.232 Uiso 1 1 calc R . .
H18B H 0.2468 0.1156 0.0146 0.232 Uiso 1 1 calc R . .
H18C H 0.2098 0.2139 0.0104 0.232 Uiso 1 1 calc R . .
C19 C 0.2935(17) 0.1232(9) 0.1264(7) 0.209(12) Uani 1 1 d . . .
H19A H 0.3643 0.1147 0.1422 0.314 Uiso 1 1 calc R . .
H19B H 0.2663 0.0687 0.1109 0.314 Uiso 1 1 calc R . .
H19C H 0.2517 0.1425 0.1550 0.314 Uiso 1 1 calc R . .
C20 C 0.5114(9) 0.4652(6) 0.2684(4) 0.057(3) Uani 1 1 d . . .
C21 C 0.6217(9) 0.3370(7) 0.3749(4) 0.063(3) Uani 1 1 d . . .
H21 H 0.5644 0.3000 0.3764 0.075 Uiso 1 1 calc R . .
C22 C 0.7161(10) 0.3180(8) 0.4111(5) 0.069(3) Uani 1 1 d . . .
C23 C 0.8054(10) 0.3687(9) 0.4095(5) 0.082(4) Uani 1 1 d . . .
H23 H 0.8085 0.4144 0.3840 0.098 Uiso 1 1 calc R . .
C24 C 0.8936(13) 0.3472(12) 0.4494(7) 0.107(5) Uani 1 1 d . . .
C25 C 0.9931(13) 0.4649(15) 0.4162(7) 0.169(9) Uani 1 1 d . . .
H25A H 0.9636 0.4491 0.3793 0.253 Uiso 1 1 calc R . .
H25B H 1.0658 0.4785 0.4154 0.253 Uiso 1 1 calc R . .
H25C H 0.9572 0.5153 0.4288 0.253 Uiso 1 1 calc R . .
C26 C 0.8859(15) 0.2812(13) 0.4869(7) 0.122(7) Uani 1 1 d . . .
H26 H 0.9418 0.2701 0.5136 0.146 Uiso 1 1 calc R . .
C27 C 0.7975(17) 0.2307(12) 0.4861(6) 0.136(7) Uani 1 1 d . . .
H27 H 0.7946 0.1846 0.5113 0.164 Uiso 1 1 calc R . .
C28 C 0.7143(12) 0.2480(8) 0.4485(5) 0.099(5) Uani 1 1 d . . .
H28 H 0.6552 0.2126 0.4476 0.119 Uiso 1 1 calc R . .
C29 C 0.2136(12) 0.2001(9) 0.3431(5) 0.131(6) Uani 1 1 d . . .
H29A H 0.1691 0.2032 0.3087 0.196 Uiso 1 1 calc R . .
H29B H 0.1753 0.1757 0.3718 0.196 Uiso 1 1 calc R . .
H29C H 0.2727 0.1634 0.3381 0.196 Uiso 1 1 calc R . .
C30 C 0.2505(12) 0.2907(9) 0.3599(5) 0.076(4) Uani 1 1 d . . .
C31 C 0.3378(11) 0.3014(9) 0.3975(5) 0.075(4) Uani 1 1 d . . .
H31 H 0.3728 0.2525 0.4133 0.090 Uiso 1 1 calc R . .
C32 C 0.3726(12) 0.3842(10) 0.4114(5) 0.089(4) Uani 1 1 d . . .
H32 H 0.4335 0.3893 0.4355 0.107 Uiso 1 1 calc R . .
C33 C 0.3246(15) 0.4598(9) 0.3926(6) 0.083(4) Uani 1 1 d U . .
C34 C 0.2359(15) 0.4496(13) 0.3522(7) 0.113(6) Uani 1 1 d . . .
H34 H 0.2023 0.4983 0.3354 0.136 Uiso 1 1 calc R . .
C35 C 0.2006(11) 0.3630(12) 0.3387(5) 0.089(4) Uani 1 1 d . . .
H35 H 0.1405 0.3558 0.3142 0.107 Uiso 1 1 calc R . .
C36 C 0.3774(17) 0.5444(11) 0.4147(7) 0.164(7) Uani 1 1 d DU . .
H36 H 0.4522 0.5319 0.4219 0.196 Uiso 1 1 calc R . .
C37 C 0.339(2) 0.5687(13) 0.4700(7) 0.286(13) Uani 1 1 d DU . .
H37A H 0.2693 0.5919 0.4637 0.429 Uiso 1 1 calc R . .
H37B H 0.3843 0.6123 0.4882 0.429 Uiso 1 1 calc R . .
H37C H 0.3385 0.5173 0.4932 0.429 Uiso 1 1 calc R . .
C38 C 0.3668(18) 0.6145(11) 0.3769(6) 0.210(9) Uani 1 1 d DU . .
H38A H 0.4322 0.6450 0.3772 0.315 Uiso 1 1 calc R . .
H38B H 0.3142 0.6543 0.3875 0.315 Uiso 1 1 calc R . .
H38C H 0.3467 0.5923 0.3400 0.315 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.423(3) . ?
Ru1 S2 2.414(3) . ?
Ru1 N2 2.106(9) . ?
Ru1 C11 2.264(11) . ?
Ru1 C12 2.229(11) . ?
Ru1 C13 2.168(10) . ?
Ru1 C14 2.211(10) . ?
Ru1 C15 2.155(10) . ?
Ru1 C16 2.182(10) . ?
Ru2 S1 2.423(3) . ?
Ru2 S2 2.422(3) . ?
Ru2 N5 2.082(8) . ?
Ru2 C30 2.217(13) . ?
Ru2 C31 2.207(10) . ?
Ru2 C32 2.153(11) . ?
Ru2 C33 2.214(11) . ?
Ru2 C34 2.158(14) . ?
Ru2 C35 2.175(13) . ?
S1 C1 1.766(10) . ?
S2 C20 1.761(12) . ?
P1 F1 1.529(14) . ?
P1 F2 1.589(15) . ?
P1 F3 1.602(14) . ?
P1 F4 1.583(16) . ?
P1 F5 1.526(13) . ?
P1 F6 1.589(15) . ?
O1 C5 1.360(13) . ?
O1 C6 1.443(14) . ?
O2 C24 1.333(17) . ?
O2 C25 1.422(18) . ?
O3 H3A 0.853(11) . ?
O3 H3B 0.853(11) . ?
O4 H4C 0.852(11) . ?
O4 H4D 0.853(10) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.312(11) . ?
N2 N3 1.388(10) . ?
N2 C1 1.349(11) . ?
N3 C2 1.271(11) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C20 1.324(12) . ?
N5 N6 1.367(10) . ?
N5 C20 1.317(11) . ?
N6 C21 1.297(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.458(13) . ?
C3 C4 1.379(13) . ?
C3 C9 1.407(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(14) . ?
C5 C7 1.364(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.369(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.409(16) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.520(15) . ?
C11 C12 1.410(15) . ?
C11 C16 1.404(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.437(14) . ?
C14 C15 1.433(14) . ?
C14 C17 1.522(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C17 C18 1.499(15) . ?
C17 C19 1.368(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.451(13) . ?
C22 C23 1.387(15) . ?
C22 C28 1.394(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.449(17) . ?
C24 C26 1.357(19) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.37(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.357(17) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.498(15) . ?
C30 C31 1.380(15) . ?
C30 C35 1.347(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.366(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.360(16) . ?
C33 C34 1.430(19) . ?
C33 C36 1.53(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.420(19) . ?
C35 H35 0.9300 . ?
C36 H36 0.9800 . ?
C36 C37 1.507(14) . ?
C36 C38 1.398(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
S2 Ru1 S1 82.14(9) . . ?
N2 Ru1 S1 67.0(2) . . ?
N2 Ru1 S2 89.6(2) . . ?
N2 Ru1 C11 146.6(4) . . ?
N2 Ru1 C12 113.6(4) . . ?
N2 Ru1 C13 95.8(4) . . ?
N2 Ru1 C14 104.3(4) . . ?
N2 Ru1 C15 135.0(4) . . ?
N2 Ru1 C16 172.4(4) . . ?
C11 Ru1 S1 145.1(4) . . ?
C11 Ru1 S2 87.8(3) . . ?
C12 Ru1 S1 171.8(3) . . ?
C12 Ru1 S2 105.9(4) . . ?
C12 Ru1 C11 36.6(4) . . ?
C13 Ru1 S1 135.6(4) . . ?
C13 Ru1 S2 140.6(4) . . ?
C13 Ru1 C11 66.7(4) . . ?
C13 Ru1 C12 36.9(4) . . ?
C13 Ru1 C14 38.3(4) . . ?
C13 Ru1 C16 79.9(4) . . ?
C14 Ru1 S1 104.1(3) . . ?
C14 Ru1 S2 166.0(3) . . ?
C14 Ru1 C11 80.0(4) . . ?
C14 Ru1 C12 67.7(4) . . ?
C15 Ru1 S1 94.5(3) . . ?
C15 Ru1 S2 129.8(4) . . ?
C15 Ru1 C11 67.0(4) . . ?
C15 Ru1 C12 79.4(4) . . ?
C15 Ru1 C13 68.5(4) . . ?
C15 Ru1 C14 38.3(4) . . ?
C15 Ru1 C16 37.6(4) . . ?
C16 Ru1 S1 111.7(3) . . ?
C16 Ru1 S2 97.7(3) . . ?
C16 Ru1 C11 36.8(4) . . ?
C16 Ru1 C12 66.5(4) . . ?
C16 Ru1 C14 68.5(4) . . ?
S2 Ru2 S1 81.98(9) . . ?
N5 Ru2 S1 90.7(2) . . ?
N5 Ru2 S2 66.6(2) . . ?
N5 Ru2 C30 149.6(5) . . ?
N5 Ru2 C31 116.1(4) . . ?
N5 Ru2 C32 97.3(5) . . ?
N5 Ru2 C33 102.3(5) . . ?
N5 Ru2 C34 131.0(7) . . ?
N5 Ru2 C35 169.2(5) . . ?
C30 Ru2 S1 87.2(3) . . ?
C30 Ru2 S2 142.6(4) . . ?
C31 Ru2 S1 104.0(4) . . ?
C31 Ru2 S2 173.2(4) . . ?
C31 Ru2 C30 36.3(4) . . ?
C31 Ru2 C33 66.2(5) . . ?
C32 Ru2 S1 138.2(4) . . ?
C32 Ru2 S2 138.6(4) . . ?
C32 Ru2 C30 65.8(5) . . ?
C32 Ru2 C31 36.5(4) . . ?
C32 Ru2 C33 36.3(4) . . ?
C32 Ru2 C34 66.6(5) . . ?
C32 Ru2 C35 77.2(5) . . ?
C33 Ru2 S1 166.2(4) . . ?
C33 Ru2 S2 107.3(4) . . ?
C33 Ru2 C30 79.2(5) . . ?
C34 Ru2 S1 132.9(6) . . ?
C34 Ru2 S2 94.6(4) . . ?
C34 Ru2 C30 67.4(5) . . ?
C34 Ru2 C31 78.9(5) . . ?
C34 Ru2 C33 38.2(5) . . ?
C34 Ru2 C35 38.3(5) . . ?
C35 Ru2 S1 99.6(4) . . ?
C35 Ru2 S2 111.4(4) . . ?
C35 Ru2 C30 35.7(4) . . ?
C35 Ru2 C31 64.7(5) . . ?
C35 Ru2 C33 67.7(5) . . ?
Ru1 S1 Ru2 96.40(9) . . ?
C1 S1 Ru1 81.3(4) . . ?
C1 S1 Ru2 106.8(3) . . ?
Ru1 S2 Ru2 96.66(9) . . ?
C20 S2 Ru1 107.7(3) . . ?
C20 S2 Ru2 80.5(4) . . ?
F1 P1 F2 86.1(8) . . ?
F1 P1 F3 85.9(8) . . ?
F1 P1 F4 172.7(13) . . ?
F1 P1 F6 91.6(11) . . ?
F2 P1 F3 87.5(9) . . ?
F4 P1 F2 90.2(10) . . ?
F4 P1 F3 87.7(10) . . ?
F4 P1 F6 94.8(10) . . ?
F5 P1 F1 90.5(9) . . ?
F5 P1 F2 176.2(10) . . ?
F5 P1 F3 90.5(7) . . ?
F5 P1 F4 93.0(9) . . ?
F5 P1 F6 89.0(9) . . ?
F6 P1 F2 92.8(8) . . ?
F6 P1 F3 177.5(12) . . ?
C5 O1 C6 118.8(12) . . ?
C24 O2 C25 119.7(16) . . ?
H3A O3 H3B 108(3) . . ?
H4C O4 H4D 109(3) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N3 N2 Ru1 142.1(6) . . ?
C1 N2 Ru1 104.7(7) . . ?
C1 N2 N3 113.1(8) . . ?
C2 N3 N2 114.7(9) . . ?
H4A N4 H4B 120.0 . . ?
C20 N4 H4A 120.0 . . ?
C20 N4 H4B 120.0 . . ?
N6 N5 Ru2 138.4(6) . . ?
C20 N5 Ru2 105.8(7) . . ?
C20 N5 N6 115.7(9) . . ?
C21 N6 N5 114.7(9) . . ?
N1 C1 S1 124.9(8) . . ?
N1 C1 N2 128.2(10) . . ?
N2 C1 S1 106.9(7) . . ?
N3 C2 H2 120.4 . . ?
N3 C2 C3 119.2(11) . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.0(11) . . ?
C4 C3 C9 120.3(12) . . ?
C9 C3 C2 120.7(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(12) . . ?
C5 C4 H4 119.9 . . ?
O1 C5 C4 115.0(13) . . ?
O1 C5 C7 124.6(14) . . ?
C7 C5 C4 120.2(13) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.7 . . ?
C5 C7 C8 120.6(14) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(13) . . ?
C9 C8 H8 119.7 . . ?
C3 C9 C8 117.7(13) . . ?
C3 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C10 C11 Ru1 129.3(8) . . ?
C12 C11 Ru1 70.4(7) . . ?
C12 C11 C10 121.5(13) . . ?
C16 C11 Ru1 68.4(6) . . ?
C16 C11 C10 119.9(12) . . ?
C16 C11 C12 118.5(12) . . ?
Ru1 C12 H12 130.9 . . ?
C11 C12 Ru1 73.1(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 Ru1 69.2(6) . . ?
C13 C12 C11 120.9(13) . . ?
C13 C12 H12 119.6 . . ?
Ru1 C13 H13 126.6 . . ?
C12 C13 Ru1 73.9(7) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(12) . . ?
C14 C13 Ru1 72.4(6) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 Ru1 69.3(6) . . ?
C13 C14 C17 121.3(13) . . ?
C15 C14 Ru1 68.7(6) . . ?
C15 C14 C13 115.8(11) . . ?
C15 C14 C17 122.9(13) . . ?
C17 C14 Ru1 133.5(8) . . ?
Ru1 C15 H15 127.8 . . ?
C14 C15 Ru1 72.9(7) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 Ru1 72.3(6) . . ?
C16 C15 C14 121.6(11) . . ?
C16 C15 H15 119.2 . . ?
Ru1 C16 H16 127.8 . . ?
C11 C16 Ru1 74.8(7) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 Ru1 70.2(6) . . ?
C15 C16 C11 121.2(11) . . ?
C15 C16 H16 119.4 . . ?
C14 C17 H17 105.0 . . ?
C18 C17 C14 109.4(12) . . ?
C18 C17 H17 105.0 . . ?
C19 C17 C14 117.5(13) . . ?
C19 C17 H17 105.0 . . ?
C19 C17 C18 113.8(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 S2 124.4(9) . . ?
N5 C20 S2 107.1(8) . . ?
N5 C20 N4 128.5(11) . . ?
N6 C21 H21 118.4 . . ?
N6 C21 C22 123.2(11) . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 121.3(12) . . ?
C23 C22 C28 120.5(12) . . ?
C28 C22 C21 118.2(13) . . ?
C22 C23 H23 121.5 . . ?
C22 C23 C24 116.9(14) . . ?
C24 C23 H23 121.5 . . ?
O2 C24 C23 122.4(18) . . ?
O2 C24 C26 117.3(17) . . ?
C26 C24 C23 120.2(16) . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 119.4 . . ?
C24 C26 C27 121.3(16) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(17) . . ?
C28 C27 H27 120.0 . . ?
C22 C28 H28 119.5 . . ?
C27 C28 C22 121.1(15) . . ?
C27 C28 H28 119.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C29 C30 Ru2 129.3(8) . . ?
C31 C30 Ru2 71.5(7) . . ?
C31 C30 C29 120.1(15) . . ?
C35 C30 Ru2 70.4(8) . . ?
C35 C30 C29 121.4(15) . . ?
C35 C30 C31 118.6(13) . . ?
Ru2 C31 H31 130.6 . . ?
C30 C31 Ru2 72.2(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 Ru2 69.6(7) . . ?
C32 C31 C30 119.6(13) . . ?
C32 C31 H31 120.2 . . ?
Ru2 C32 H32 126.3 . . ?
C31 C32 Ru2 73.9(7) . . ?
C31 C32 H32 117.6 . . ?
C33 C32 Ru2 74.3(7) . . ?
C33 C32 C31 124.8(14) . . ?
C33 C32 H32 117.6 . . ?
C32 C33 Ru2 69.5(7) . . ?
C32 C33 C34 116.1(14) . . ?
C32 C33 C36 115.1(18) . . ?
C34 C33 Ru2 68.8(8) . . ?
C34 C33 C36 128.7(18) . . ?
C36 C33 Ru2 128.6(10) . . ?
Ru2 C34 H34 126.3 . . ?
C33 C34 Ru2 73.0(8) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 Ru2 71.5(8) . . ?
C35 C34 C33 118.1(14) . . ?
C35 C34 H34 121.0 . . ?
Ru2 C35 H35 130.0 . . ?
C30 C35 Ru2 73.8(8) . . ?
C30 C35 C34 122.7(14) . . ?
C30 C35 H35 118.6 . . ?
C34 C35 Ru2 70.2(8) . . ?
C34 C35 H35 118.6 . . ?
C33 C36 H36 107.1 . . ?
C37 C36 C33 109.9(15) . . ?
C37 C36 H36 107.1 . . ?
C38 C36 C33 113.8(16) . . ?
C38 C36 H36 107.1 . . ?
C38 C36 C37 111.5(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
Ru1 S1 C1 N1 179.3(8) . . . . ?
Ru1 S1 C1 N2 0.7(5) . . . . ?
Ru1 S2 C20 N4 88.5(9) . . . . ?
Ru1 S2 C20 N5 -94.1(6) . . . . ?
Ru1 N2 N3 C2 9.3(14) . . . . ?
Ru1 N2 C1 S1 -0.8(6) . . . . ?
Ru1 N2 C1 N1 -179.4(8) . . . . ?
Ru1 C11 C12 C13 52.1(10) . . . . ?
Ru1 C11 C16 C15 -54.9(9) . . . . ?
Ru1 C12 C13 C14 56.7(9) . . . . ?
Ru1 C13 C14 C15 52.1(8) . . . . ?
Ru1 C13 C14 C17 -129.1(10) . . . . ?
Ru1 C14 C15 C16 55.7(9) . . . . ?
Ru1 C14 C17 C18 178.3(11) . . . . ?
Ru1 C14 C17 C19 47(2) . . . . ?
Ru1 C15 C16 C11 57.1(9) . . . . ?
Ru2 S1 C1 N1 85.2(8) . . . . ?
Ru2 S1 C1 N2 -93.4(6) . . . . ?
Ru2 S2 C20 N4 -177.4(9) . . . . ?
Ru2 S2 C20 N5 -0.1(6) . . . . ?
Ru2 N5 N6 C21 21.5(14) . . . . ?
Ru2 N5 C20 S2 0.1(7) . . . . ?
Ru2 N5 C20 N4 177.3(9) . . . . ?
Ru2 C30 C31 C32 52.9(10) . . . . ?
Ru2 C30 C35 C34 -52.8(12) . . . . ?
Ru2 C31 C32 C33 57.1(11) . . . . ?
Ru2 C32 C33 C34 52.2(11) . . . . ?
Ru2 C32 C33 C36 -124.1(11) . . . . ?
Ru2 C33 C34 C35 57.4(11) . . . . ?
Ru2 C33 C36 C37 -169.4(15) . . . . ?
Ru2 C33 C36 C38 65(2) . . . . ?
Ru2 C34 C35 C30 54.4(12) . . . . ?
S1 Ru1 S2 Ru2 -12.73(10) . . . . ?
S1 Ru1 S2 C20 69.4(4) . . . . ?
S1 Ru1 N2 N3 -176.6(10) . . . . ?
S1 Ru1 N2 C1 0.6(5) . . . . ?
S1 Ru1 C11 C10 78.6(14) . . . . ?
S1 Ru1 C11 C12 -166.3(6) . . . . ?
S1 Ru1 C11 C16 -33.0(10) . . . . ?
S1 Ru1 C12 C11 107(3) . . . . ?
S1 Ru1 C12 C13 -26(3) . . . . ?
S1 Ru1 C13 C12 174.8(6) . . . . ?
S1 Ru1 C13 C14 43.0(9) . . . . ?
S1 Ru1 C14 C13 -150.6(7) . . . . ?
S1 Ru1 C14 C15 79.1(6) . . . . ?
S1 Ru1 C14 C17 -36.5(15) . . . . ?
S1 Ru1 C15 C14 -107.2(6) . . . . ?
S1 Ru1 C15 C16 120.4(6) . . . . ?
S1 Ru1 C16 C11 160.4(6) . . . . ?
S1 Ru1 C16 C15 -67.7(7) . . . . ?
S1 Ru2 S2 Ru1 12.74(9) . . . . ?
S1 Ru2 S2 C20 -94.2(3) . . . . ?
S1 Ru2 N5 N6 -104.7(9) . . . . ?
S1 Ru2 N5 C20 80.9(6) . . . . ?
S1 Ru2 C30 C29 4.2(14) . . . . ?
S1 Ru2 C30 C31 118.3(8) . . . . ?
S1 Ru2 C30 C35 -110.8(8) . . . . ?
S1 Ru2 C31 C30 -65.0(8) . . . . ?
S1 Ru2 C31 C32 162.8(8) . . . . ?
S1 Ru2 C32 C31 -25.6(12) . . . . ?
S1 Ru2 C32 C33 -159.8(8) . . . . ?
S1 Ru2 C33 C32 74(3) . . . . ?
S1 Ru2 C33 C34 -56(3) . . . . ?
S1 Ru2 C33 C36 -179.3(12) . . . . ?
S1 Ru2 C34 C33 164.3(7) . . . . ?
S1 Ru2 C34 C35 35.9(11) . . . . ?
S1 Ru2 C35 C30 71.3(8) . . . . ?
S1 Ru2 C35 C34 -154.2(9) . . . . ?
S2 Ru1 S1 Ru2 12.72(10) . . . . ?
S2 Ru1 S1 C1 -93.3(3) . . . . ?
S2 Ru1 N2 N3 -94.9(10) . . . . ?
S2 Ru1 N2 C1 82.2(5) . . . . ?
S2 Ru1 C11 C10 5.7(12) . . . . ?
S2 Ru1 C11 C12 120.8(8) . . . . ?
S2 Ru1 C11 C16 -105.9(7) . . . . ?
S2 Ru1 C12 C11 -63.2(8) . . . . ?
S2 Ru1 C12 C13 163.2(7) . . . . ?
S2 Ru1 C13 C12 -25.9(10) . . . . ?
S2 Ru1 C13 C14 -157.7(5) . . . . ?
S2 Ru1 C14 C13 94.2(16) . . . . ?
S2 Ru1 C14 C15 -36.1(18) . . . . ?
S2 Ru1 C14 C17 -151.8(11) . . . . ?
S2 Ru1 C15 C14 169.3(5) . . . . ?
S2 Ru1 C15 C16 36.9(8) . . . . ?
S2 Ru1 C16 C11 75.8(7) . . . . ?
S2 Ru1 C16 C15 -152.3(6) . . . . ?
S2 Ru2 S1 Ru1 -12.69(9) . . . . ?
S2 Ru2 S1 C1 70.2(4) . . . . ?
S2 Ru2 N5 N6 174.4(10) . . . . ?
S2 Ru2 N5 C20 -0.1(5) . . . . ?
S2 Ru2 C30 C29 77.1(16) . . . . ?
S2 Ru2 C30 C31 -168.8(6) . . . . ?
S2 Ru2 C30 C35 -37.9(11) . . . . ?
S2 Ru2 C31 C30 85(4) . . . . ?
S2 Ru2 C31 C32 -47(4) . . . . ?
S2 Ru2 C32 C31 172.5(6) . . . . ?
S2 Ru2 C32 C33 38.2(12) . . . . ?
S2 Ru2 C33 C32 -154.6(9) . . . . ?
S2 Ru2 C33 C34 74.9(9) . . . . ?
S2 Ru2 C33 C36 -48.3(18) . . . . ?
S2 Ru2 C34 C33 -112.3(9) . . . . ?
S2 Ru2 C34 C35 119.3(9) . . . . ?
S2 Ru2 C35 C30 156.4(7) . . . . ?
S2 Ru2 C35 C34 -69.1(9) . . . . ?
O1 C5 C7 C8 -179.8(11) . . . . ?
O2 C24 C26 C27 179.8(17) . . . . ?
N2 Ru1 S1 Ru2 105.6(2) . . . . ?
N2 Ru1 S1 C1 -0.5(4) . . . . ?
N2 Ru1 S2 Ru2 -79.6(2) . . . . ?
N2 Ru1 S2 C20 2.5(4) . . . . ?
N2 Ru1 C11 C10 -80.2(14) . . . . ?
N2 Ru1 C11 C12 34.9(11) . . . . ?
N2 Ru1 C11 C16 168.2(6) . . . . ?
N2 Ru1 C12 C11 -159.9(7) . . . . ?
N2 Ru1 C12 C13 66.5(8) . . . . ?
N2 Ru1 C13 C12 -122.4(8) . . . . ?
N2 Ru1 C13 C14 105.8(7) . . . . ?
N2 Ru1 C14 C13 -81.1(7) . . . . ?
N2 Ru1 C14 C15 148.6(6) . . . . ?
N2 Ru1 C14 C17 32.9(15) . . . . ?
N2 Ru1 C15 C14 -45.6(8) . . . . ?
N2 Ru1 C15 C16 -177.9(6) . . . . ?
N2 Ru1 C16 C11 -121(3) . . . . ?
N2 Ru1 C16 C15 11(3) . . . . ?
N2 N3 C2 C3 174.6(8) . . . . ?
N3 N2 C1 S1 177.3(6) . . . . ?
N3 N2 C1 N1 -1.3(13) . . . . ?
N3 C2 C3 C4 -172.1(9) . . . . ?
N3 C2 C3 C9 6.0(14) . . . . ?
N5 Ru2 S1 Ru1 -79.0(2) . . . . ?
N5 Ru2 S1 C1 3.9(4) . . . . ?
N5 Ru2 S2 Ru1 107.0(2) . . . . ?
N5 Ru2 S2 C20 0.1(4) . . . . ?
N5 Ru2 C30 C29 -82.3(16) . . . . ?
N5 Ru2 C30 C31 31.8(12) . . . . ?
N5 Ru2 C30 C35 162.7(8) . . . . ?
N5 Ru2 C31 C30 -162.7(7) . . . . ?
N5 Ru2 C31 C32 65.0(9) . . . . ?
N5 Ru2 C32 C31 -124.8(8) . . . . ?
N5 Ru2 C32 C33 100.9(10) . . . . ?
N5 Ru2 C33 C32 -85.5(10) . . . . ?
N5 Ru2 C33 C34 144.0(9) . . . . ?
N5 Ru2 C33 C36 20.7(17) . . . . ?
N5 Ru2 C34 C33 -49.5(10) . . . . ?
N5 Ru2 C34 C35 -177.9(7) . . . . ?
N5 Ru2 C35 C30 -126(2) . . . . ?
N5 Ru2 C35 C34 8(3) . . . . ?
N5 N6 C21 C22 -176.1(9) . . . . ?
N6 N5 C20 S2 -175.8(6) . . . . ?
N6 N5 C20 N4 1.4(15) . . . . ?
N6 C21 C22 C23 -2.3(17) . . . . ?
N6 C21 C22 C28 176.6(10) . . . . ?
C1 N2 N3 C2 -167.8(8) . . . . ?
C2 C3 C4 C5 176.5(9) . . . . ?
C2 C3 C9 C8 -175.0(10) . . . . ?
C3 C4 C5 O1 -178.0(9) . . . . ?
C3 C4 C5 C7 -2.6(17) . . . . ?
C4 C3 C9 C8 3.2(16) . . . . ?
C4 C5 C7 C8 5.3(18) . . . . ?
C5 C7 C8 C9 -4(2) . . . . ?
C6 O1 C5 C4 171.1(11) . . . . ?
C6 O1 C5 C7 -4.1(18) . . . . ?
C7 C8 C9 C3 -0.5(19) . . . . ?
C9 C3 C4 C5 -1.7(16) . . . . ?
C10 C11 C12 Ru1 124.8(10) . . . . ?
C10 C11 C12 C13 176.8(10) . . . . ?
C10 C11 C16 Ru1 -124.0(10) . . . . ?
C10 C11 C16 C15 -178.8(10) . . . . ?
C11 Ru1 S1 Ru2 -61.9(6) . . . . ?
C11 Ru1 S1 C1 -168.0(6) . . . . ?
C11 Ru1 S2 Ru2 133.7(4) . . . . ?
C11 Ru1 S2 C20 -144.1(5) . . . . ?
C11 Ru1 N2 N3 -9.6(13) . . . . ?
C11 Ru1 N2 C1 167.6(7) . . . . ?
C11 Ru1 C12 C13 -133.6(12) . . . . ?
C11 Ru1 C13 C12 28.0(8) . . . . ?
C11 Ru1 C13 C14 -103.8(8) . . . . ?
C11 Ru1 C14 C13 64.9(7) . . . . ?
C11 Ru1 C14 C15 -65.4(7) . . . . ?
C11 Ru1 C14 C17 178.9(15) . . . . ?
C11 Ru1 C15 C14 103.4(7) . . . . ?
C11 Ru1 C15 C16 -28.9(7) . . . . ?
C11 Ru1 C16 C15 131.9(10) . . . . ?
C11 C12 C13 Ru1 -53.8(10) . . . . ?
C11 C12 C13 C14 2.9(17) . . . . ?
C12 Ru1 S1 Ru2 -158(3) . . . . ?
C12 Ru1 S1 C1 96(3) . . . . ?
C12 Ru1 S2 Ru2 165.9(4) . . . . ?
C12 Ru1 S2 C20 -112.0(6) . . . . ?
C12 Ru1 N2 N3 12.3(11) . . . . ?
C12 Ru1 N2 C1 -170.5(6) . . . . ?
C12 Ru1 C11 C10 -115.1(17) . . . . ?
C12 Ru1 C11 C16 133.2(11) . . . . ?
C12 Ru1 C13 C14 -131.8(11) . . . . ?
C12 Ru1 C14 C13 28.9(7) . . . . ?
C12 Ru1 C14 C15 -101.4(8) . . . . ?
C12 Ru1 C14 C17 142.9(16) . . . . ?
C12 Ru1 C15 C14 67.4(7) . . . . ?
C12 Ru1 C15 C16 -65.0(7) . . . . ?
C12 Ru1 C16 C11 -28.2(7) . . . . ?
C12 Ru1 C16 C15 103.7(8) . . . . ?
C12 C11 C16 Ru1 51.3(9) . . . . ?
C12 C11 C16 C15 -3.6(16) . . . . ?
C12 C13 C14 Ru1 -57.4(9) . . . . ?
C12 C13 C14 C15 -5.3(15) . . . . ?
C12 C13 C14 C17 173.5(10) . . . . ?
C13 Ru1 S1 Ru2 179.6(5) . . . . ?
C13 Ru1 S1 C1 73.6(5) . . . . ?
C13 Ru1 S2 Ru2 -178.3(5) . . . . ?
C13 Ru1 S2 C20 -96.1(6) . . . . ?
C13 Ru1 N2 N3 45.9(10) . . . . ?
C13 Ru1 N2 C1 -136.9(6) . . . . ?
C13 Ru1 C11 C10 -143.4(14) . . . . ?
C13 Ru1 C11 C12 -28.3(7) . . . . ?
C13 Ru1 C11 C16 105.0(8) . . . . ?
C13 Ru1 C12 C11 133.6(12) . . . . ?
C13 Ru1 C14 C15 -130.3(10) . . . . ?
C13 Ru1 C14 C17 114.0(17) . . . . ?
C13 Ru1 C15 C14 30.5(6) . . . . ?
C13 Ru1 C15 C16 -101.8(7) . . . . ?
C13 Ru1 C16 C11 -64.3(7) . . . . ?
C13 Ru1 C16 C15 67.6(7) . . . . ?
C13 C14 C15 Ru1 -52.4(8) . . . . ?
C13 C14 C15 C16 3.3(15) . . . . ?
C13 C14 C17 C18 -91.3(15) . . . . ?
C13 C14 C17 C19 137.1(16) . . . . ?
C14 Ru1 S1 Ru2 -154.6(4) . . . . ?
C14 Ru1 S1 C1 99.4(5) . . . . ?
C14 Ru1 S2 Ru2 105.0(14) . . . . ?
C14 Ru1 S2 C20 -172.9(15) . . . . ?
C14 Ru1 N2 N3 83.9(10) . . . . ?
C14 Ru1 N2 C1 -98.9(6) . . . . ?
C14 Ru1 C11 C10 178.9(14) . . . . ?
C14 Ru1 C11 C12 -65.9(8) . . . . ?
C14 Ru1 C11 C16 67.3(7) . . . . ?
C14 Ru1 C12 C11 103.7(9) . . . . ?
C14 Ru1 C12 C13 -29.9(7) . . . . ?
C14 Ru1 C13 C12 131.8(11) . . . . ?
C14 Ru1 C15 C16 -132.4(10) . . . . ?
C14 Ru1 C16 C11 -102.4(8) . . . . ?
C14 Ru1 C16 C15 29.5(7) . . . . ?
C14 C15 C16 Ru1 -56.0(9) . . . . ?
C14 C15 C16 C11 1.0(16) . . . . ?
C15 Ru1 S1 Ru2 -116.9(4) . . . . ?
C15 Ru1 S1 C1 137.0(5) . . . . ?
C15 Ru1 S2 Ru2 76.5(4) . . . . ?
C15 Ru1 S2 C20 158.7(5) . . . . ?
C15 Ru1 N2 N3 111.1(10) . . . . ?
C15 Ru1 N2 C1 -71.7(7) . . . . ?
C15 Ru1 C11 C10 141.2(14) . . . . ?
C15 Ru1 C11 C12 -103.7(8) . . . . ?
C15 Ru1 C11 C16 29.5(7) . . . . ?
C15 Ru1 C12 C11 65.5(8) . . . . ?
C15 Ru1 C12 C13 -68.1(8) . . . . ?
C15 Ru1 C13 C12 101.3(8) . . . . ?
C15 Ru1 C13 C14 -30.5(7) . . . . ?
C15 Ru1 C14 C13 130.3(10) . . . . ?
C15 Ru1 C14 C17 -115.7(17) . . . . ?
C15 Ru1 C16 C11 -131.9(10) . . . . ?
C15 C14 C17 C18 87.3(16) . . . . ?
C15 C14 C17 C19 -44(2) . . . . ?
C16 Ru1 S1 Ru2 -82.4(3) . . . . ?
C16 Ru1 S1 C1 171.5(4) . . . . ?
C16 Ru1 S2 Ru2 98.2(3) . . . . ?
C16 Ru1 S2 C20 -179.6(5) . . . . ?
C16 Ru1 N2 N3 102(3) . . . . ?
C16 Ru1 N2 C1 -81(3) . . . . ?
C16 Ru1 C11 C10 111.6(15) . . . . ?
C16 Ru1 C11 C12 -133.2(11) . . . . ?
C16 Ru1 C12 C11 28.4(7) . . . . ?
C16 Ru1 C12 C13 -105.2(8) . . . . ?
C16 Ru1 C13 C12 64.0(8) . . . . ?
C16 Ru1 C13 C14 -67.9(7) . . . . ?
C16 Ru1 C14 C13 101.4(8) . . . . ?
C16 Ru1 C14 C15 -29.0(6) . . . . ?
C16 Ru1 C14 C17 -144.6(16) . . . . ?
C16 Ru1 C15 C14 132.4(10) . . . . ?
C16 C11 C12 Ru1 -50.4(9) . . . . ?
C16 C11 C12 C13 1.7(17) . . . . ?
C17 C14 C15 Ru1 128.9(10) . . . . ?
C17 C14 C15 C16 -175.4(10) . . . . ?
C20 N5 N6 C21 -164.4(8) . . . . ?
C21 C22 C23 C24 176.8(11) . . . . ?
C21 C22 C28 C27 -175.4(13) . . . . ?
C22 C23 C24 O2 -177.5(14) . . . . ?
C22 C23 C24 C26 -1(2) . . . . ?
C23 C22 C28 C27 4(2) . . . . ?
C23 C24 C26 C27 3(3) . . . . ?
C24 C26 C27 C28 -2(3) . . . . ?
C25 O2 C24 C23 -2(3) . . . . ?
C25 O2 C24 C26 -178.0(17) . . . . ?
C26 C27 C28 C22 -1(3) . . . . ?
C28 C22 C23 C24 -2.1(18) . . . . ?
C29 C30 C31 Ru2 125.3(11) . . . . ?
C29 C30 C31 C32 178.2(11) . . . . ?
C29 C30 C35 Ru2 -124.8(11) . . . . ?
C29 C30 C35 C34 -177.6(12) . . . . ?
C30 Ru2 S1 Ru1 131.4(4) . . . . ?
C30 Ru2 S1 C1 -145.8(6) . . . . ?
C30 Ru2 S2 Ru1 -61.8(6) . . . . ?
C30 Ru2 S2 C20 -168.7(6) . . . . ?
C30 Ru2 N5 N6 -19.1(13) . . . . ?
C30 Ru2 N5 C20 166.4(8) . . . . ?
C30 Ru2 C31 C32 -132.3(13) . . . . ?
C30 Ru2 C32 C31 28.7(8) . . . . ?
C30 Ru2 C32 C33 -105.5(10) . . . . ?
C30 Ru2 C33 C32 63.4(9) . . . . ?
C30 Ru2 C33 C34 -67.0(9) . . . . ?
C30 Ru2 C33 C36 169.7(19) . . . . ?
C30 Ru2 C34 C33 101.6(9) . . . . ?
C30 Ru2 C34 C35 -26.8(8) . . . . ?
C30 Ru2 C35 C34 134.6(13) . . . . ?
C30 C31 C32 Ru2 -54.1(11) . . . . ?
C30 C31 C32 C33 3.0(19) . . . . ?
C31 Ru2 S1 Ru1 163.9(4) . . . . ?
C31 Ru2 S1 C1 -113.2(5) . . . . ?
C31 Ru2 S2 Ru1 -138(3) . . . . ?
C31 Ru2 S2 C20 115(3) . . . . ?
C31 Ru2 N5 N6 1.3(11) . . . . ?
C31 Ru2 N5 C20 -173.2(7) . . . . ?
C31 Ru2 C30 C29 -114.1(19) . . . . ?
C31 Ru2 C30 C35 130.9(12) . . . . ?
C31 Ru2 C32 C33 -134.3(14) . . . . ?
C31 Ru2 C33 C32 27.7(8) . . . . ?
C31 Ru2 C33 C34 -102.7(10) . . . . ?
C31 Ru2 C33 C36 134.0(19) . . . . ?
C31 Ru2 C34 C33 65.5(9) . . . . ?
C31 Ru2 C34 C35 -62.9(9) . . . . ?
C31 Ru2 C35 C30 -29.7(7) . . . . ?
C31 Ru2 C35 C34 104.9(10) . . . . ?
C31 C30 C35 Ru2 54.7(11) . . . . ?
C31 C30 C35 C34 2(2) . . . . ?
C31 C32 C33 Ru2 -56.9(11) . . . . ?
C31 C32 C33 C34 -4.7(19) . . . . ?
C31 C32 C33 C36 179.0(12) . . . . ?
C32 Ru2 S1 Ru1 179.3(6) . . . . ?
C32 Ru2 S1 C1 -97.9(7) . . . . ?
C32 Ru2 S2 Ru1 -179.3(6) . . . . ?
C32 Ru2 S2 C20 73.8(7) . . . . ?
C32 Ru2 N5 N6 34.2(10) . . . . ?
C32 Ru2 N5 C20 -140.3(7) . . . . ?
C32 Ru2 C30 C29 -142.9(17) . . . . ?
C32 Ru2 C30 C31 -28.8(8) . . . . ?
C32 Ru2 C30 C35 102.0(9) . . . . ?
C32 Ru2 C31 C30 132.3(13) . . . . ?
C32 Ru2 C33 C34 -130.4(14) . . . . ?
C32 Ru2 C33 C36 106(2) . . . . ?
C32 Ru2 C34 C33 29.4(8) . . . . ?
C32 Ru2 C34 C35 -99.0(9) . . . . ?
C32 Ru2 C35 C30 -66.2(8) . . . . ?
C32 Ru2 C35 C34 68.4(9) . . . . ?
C32 C33 C34 Ru2 -52.5(11) . . . . ?
C32 C33 C34 C35 4.9(19) . . . . ?
C32 C33 C36 C37 -86.4(18) . . . . ?
C32 C33 C36 C38 147.7(16) . . . . ?
C33 Ru2 S1 Ru1 121(2) . . . . ?
C33 Ru2 S1 C1 -157(2) . . . . ?
C33 Ru2 S2 Ru1 -156.8(5) . . . . ?
C33 Ru2 S2 C20 96.3(6) . . . . ?
C33 Ru2 N5 N6 70.6(10) . . . . ?
C33 Ru2 N5 C20 -103.8(7) . . . . ?
C33 Ru2 C30 C29 -178.4(17) . . . . ?
C33 Ru2 C30 C31 -64.3(9) . . . . ?
C33 Ru2 C30 C35 66.6(9) . . . . ?
C33 Ru2 C31 C30 104.7(10) . . . . ?
C33 Ru2 C31 C32 -27.6(9) . . . . ?
C33 Ru2 C32 C31 134.3(14) . . . . ?
C33 Ru2 C34 C35 -128.4(13) . . . . ?
C33 Ru2 C35 C30 -103.0(9) . . . . ?
C33 Ru2 C35 C34 31.6(8) . . . . ?
C33 C34 C35 Ru2 -58.2(11) . . . . ?
C33 C34 C35 C30 -4(2) . . . . ?
C34 Ru2 S1 Ru1 76.2(5) . . . . ?
C34 Ru2 S1 C1 159.0(6) . . . . ?
C34 Ru2 S2 Ru1 -120.0(7) . . . . ?
C34 Ru2 S2 C20 133.1(7) . . . . ?
C34 Ru2 N5 N6 99.4(11) . . . . ?
C34 Ru2 N5 C20 -75.0(8) . . . . ?
C34 Ru2 C30 C29 143.6(18) . . . . ?
C34 Ru2 C30 C31 -102.3(9) . . . . ?
C34 Ru2 C30 C35 28.5(9) . . . . ?
C34 Ru2 C31 C30 66.8(9) . . . . ?
C34 Ru2 C31 C32 -65.5(10) . . . . ?
C34 Ru2 C32 C31 103.4(10) . . . . ?
C34 Ru2 C32 C33 -30.8(9) . . . . ?
C34 Ru2 C33 C32 130.4(14) . . . . ?
C34 Ru2 C33 C36 -123(2) . . . . ?
C34 Ru2 C35 C30 -134.6(13) . . . . ?
C34 C33 C36 C37 97.9(19) . . . . ?
C34 C33 C36 C38 -28(2) . . . . ?
C35 Ru2 S1 Ru1 97.8(4) . . . . ?
C35 Ru2 S1 C1 -179.4(6) . . . . ?
C35 Ru2 S2 Ru1 -84.5(5) . . . . ?
C35 Ru2 S2 C20 168.6(6) . . . . ?
C35 Ru2 N5 N6 93(3) . . . . ?
C35 Ru2 N5 C20 -82(2) . . . . ?
C35 Ru2 C30 C29 115.1(19) . . . . ?
C35 Ru2 C30 C31 -130.9(12) . . . . ?
C35 Ru2 C31 C30 29.2(8) . . . . ?
C35 Ru2 C31 C32 -103.1(9) . . . . ?
C35 Ru2 C32 C31 64.6(9) . . . . ?
C35 Ru2 C32 C33 -69.7(10) . . . . ?
C35 Ru2 C33 C32 98.8(10) . . . . ?
C35 Ru2 C33 C34 -31.6(9) . . . . ?
C35 Ru2 C33 C36 -155(2) . . . . ?
C35 Ru2 C34 C33 128.4(13) . . . . ?
C35 C30 C31 Ru2 -54.2(11) . . . . ?
C35 C30 C31 C32 -1.3(18) . . . . ?
C36 C33 C34 Ru2 123.2(14) . . . . ?
C36 C33 C34 C35 -179.5(13) . . . . ?
####################################################################### 
# 
# 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_0123-huo-zq-2
_database_code_depnum_ccdc_archive 'CCDC 1479476'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 F6 N3 O P Ru S'
_chemical_formula_weight         602.54

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   21.9987(10)
_cell_length_b                   11.7643(4)
_cell_length_c                   19.0715(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.936(3)
_cell_angle_gamma                90.00
_cell_volume                     4929.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8486
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17804
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4331
_reflns_number_gt                3500
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1584P)²+322.7310P] 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         4331
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1363
_refine_ls_wR_factor_ref         0.3814
_refine_ls_wR_factor_gt          0.3707
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.43584(6) 0.27050(11) 0.30472(6) 0.0406(5) Uani 1 1 d . . .
S S 0.45462(19) 0.2998(4) 0.18296(19) 0.0472(10) Uani 1 1 d . . .
P1 P 0.1291(5) 0.3586(7) 0.3773(4) 0.104(2) Uani 1 1 d . . .
F1 F 0.1569(17) 0.252(3) 0.3838(17) 0.211(12) Uani 1 1 d . . .
F2 F 0.1302(13) 0.347(2) 0.2975(13) 0.186(10) Uani 1 1 d . . .
F3 F 0.0686(15) 0.300(3) 0.3868(15) 0.205(11) Uani 1 1 d . . .
F4 F 0.0985(14) 0.474(2) 0.3693(14) 0.195(10) Uani 1 1 d . . .
F5 F 0.1340(12) 0.385(2) 0.4583(12) 0.181(9) Uani 1 1 d . . .
F6 F 0.1909(13) 0.417(2) 0.3696(13) 0.186(10) Uani 1 1 d . . .
O1 O 0.3296(6) 0.5061(12) 0.4792(7) 0.072(4) Uani 1 1 d . . .
N1 N 0.4394(7) 0.5313(13) 0.1632(7) 0.057(4) Uani 1 1 d . . .
H1 H 0.4292 0.5963 0.1795 0.068 Uiso 1 1 calc R . .
N2 N 0.4248(6) 0.4413(12) 0.2719(7) 0.050(3) Uani 1 1 d . . .
N3 N 0.4088(6) 0.5442(12) 0.3008(7) 0.052(3) Uani 1 1 d . . .
C1 C 0.4558(9) 0.5259(19) 0.0905(9) 0.069(5) Uani 1 1 d . . .
H1A H 0.4263 0.5670 0.0616 0.103 Uiso 1 1 calc R . .
H1B H 0.4566 0.4480 0.0757 0.103 Uiso 1 1 calc R . .
H1C H 0.4953 0.5592 0.0862 0.103 Uiso 1 1 calc R . .
C2 C 0.4391(7) 0.4427(14) 0.2063(9) 0.049(4) Uani 1 1 d . . .
C3 C 0.3914(8) 0.5380(16) 0.3623(9) 0.056(4) Uani 1 1 d . . .
H3 H 0.3897 0.4664 0.3828 0.067 Uiso 1 1 calc R . .
C4 C 0.3737(9) 0.6361(17) 0.4043(10) 0.062(5) Uani 1 1 d . . .
C5 C 0.3860(10) 0.7456(17) 0.3870(12) 0.068(5) Uani 1 1 d . . .
H5 H 0.4053 0.7591 0.3455 0.082 Uiso 1 1 calc R . .
C6 C 0.3716(10) 0.8375(19) 0.4277(11) 0.072(5) Uani 1 1 d . . .
H6 H 0.3799 0.9115 0.4140 0.087 Uiso 1 1 calc R . .
C7 C 0.3449(10) 0.816(2) 0.4879(12) 0.077(6) Uani 1 1 d . . .
H7 H 0.3366 0.8762 0.5173 0.093 Uiso 1 1 calc R . .
C8 C 0.3294(10) 0.7087(19) 0.5081(12) 0.074(6) Uani 1 1 d . . .
H8 H 0.3098 0.6976 0.5496 0.088 Uiso 1 1 calc R . .
C9 C 0.3432(9) 0.6148(18) 0.4654(10) 0.066(5) Uani 1 1 d . . .
C10 C 0.2913(13) 0.480(3) 0.5366(14) 0.106(9) Uani 1 1 d . . .
H10A H 0.2811 0.4005 0.5353 0.159 Uiso 1 1 calc R . .
H10B H 0.2547 0.5242 0.5321 0.159 Uiso 1 1 calc R . .
H10C H 0.3127 0.4973 0.5804 0.159 Uiso 1 1 calc R . .
C11 C 0.4942(11) 0.161(2) 0.4584(12) 0.087(7) Uani 1 1 d . . .
H11A H 0.5319 0.1465 0.4369 0.130 Uiso 1 1 calc R . .
H11B H 0.4866 0.1012 0.4912 0.130 Uiso 1 1 calc R . .
H11C H 0.4966 0.2323 0.4827 0.130 Uiso 1 1 calc R . .
C12 C 0.4430(8) 0.1648(17) 0.4026(10) 0.060(5) Uani 1 1 d . . .
C13 C 0.4434(9) 0.0948(16) 0.3431(10) 0.062(5) Uani 1 1 d . . .
H13 H 0.4750 0.0429 0.3394 0.074 Uiso 1 1 calc R . .
C14 C 0.3995(9) 0.1001(17) 0.2908(11) 0.066(5) Uani 1 1 d . . .
H14 H 0.4018 0.0533 0.2517 0.079 Uiso 1 1 calc R . .
C15 C 0.3490(9) 0.1784(17) 0.2955(10) 0.065(5) Uani 1 1 d . . .
C16 C 0.3501(9) 0.2470(16) 0.3550(10) 0.061(5) Uani 1 1 d . . .
H16 H 0.3191 0.3000 0.3592 0.073 Uiso 1 1 calc R . .
C17 C 0.3949(9) 0.2404(16) 0.4079(10) 0.058(4) Uani 1 1 d . . .
H17 H 0.3929 0.2865 0.4473 0.070 Uiso 1 1 calc R . .
C18 C 0.3020(10) 0.1742(19) 0.2344(12) 0.073(5) Uani 1 1 d . . .
H18 H 0.3214 0.1371 0.1953 0.088 Uiso 1 1 calc R . .
C19 C 0.2510(13) 0.095(3) 0.2567(16) 0.112(9) Uani 1 1 d . . .
H19A H 0.2130 0.1355 0.2537 0.168 Uiso 1 1 calc R . .
H19B H 0.2595 0.0705 0.3041 0.168 Uiso 1 1 calc R . .
H19C H 0.2485 0.0304 0.2261 0.168 Uiso 1 1 calc R . .
C20 C 0.2821(13) 0.281(2) 0.2106(15) 0.102(8) Uani 1 1 d . . .
H20A H 0.2833 0.3337 0.2492 0.154 Uiso 1 1 calc R . .
H20B H 0.2411 0.2753 0.1910 0.154 Uiso 1 1 calc R . .
H20C H 0.3081 0.3079 0.1752 0.154 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.115(14) . ?
Ru1 C14 2.17(2) . ?
Ru1 C16 2.176(19) . ?
Ru1 C15 2.196(19) . ?
Ru1 C13 2.196(19) . ?
Ru1 C17 2.234(18) . ?
Ru1 C12 2.241(18) . ?
Ru1 S 2.404(4) . ?
Ru1 S 2.434(4) 2_655 ?
S C2 1.776(17) . ?
S Ru1 2.434(4) 2_655 ?
P1 F1 1.40(3) . ?
P1 F3 1.51(3) . ?
P1 F4 1.52(3) . ?
P1 F2 1.53(3) . ?
P1 F6 1.54(3) . ?
P1 F5 1.57(2) . ?
O1 C9 1.34(2) . ?
O1 C10 1.45(3) . ?
N1 C2 1.33(2) . ?
N1 C1 1.45(2) . ?
N1 H1 0.8600 . ?
N2 C2 1.31(2) . ?
N2 N3 1.383(19) . ?
N3 C3 1.26(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.47(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(3) . ?
C4 C9 1.40(3) . ?
C5 C6 1.38(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.34(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.36(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.41(3) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.51(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.39(3) . ?
C12 C13 1.40(3) . ?
C13 C14 1.35(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.45(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.39(3) . ?
C15 C18 1.52(3) . ?
C16 C17 1.37(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C20 1.40(3) . ?
C18 C19 1.53(3) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
N2 Ru1 C14 143.7(7) . . ?
N2 Ru1 C16 99.3(6) . . ?
C14 Ru1 C16 67.3(7) . . ?
N2 Ru1 C15 111.0(7) . . ?
C14 Ru1 C15 38.8(7) . . ?
C16 Ru1 C15 37.1(7) . . ?
N2 Ru1 C13 176.8(6) . . ?
C14 Ru1 C13 36.1(7) . . ?
C16 Ru1 C13 77.7(7) . . ?
C15 Ru1 C13 67.2(7) . . ?
N2 Ru1 C17 111.5(6) . . ?
C14 Ru1 C17 78.4(7) . . ?
C16 Ru1 C17 36.3(7) . . ?
C15 Ru1 C17 66.6(7) . . ?
C13 Ru1 C17 65.5(7) . . ?
N2 Ru1 C12 140.9(6) . . ?
C14 Ru1 C12 66.4(7) . . ?
C16 Ru1 C12 65.7(7) . . ?
C15 Ru1 C12 79.4(7) . . ?
C13 Ru1 C12 36.8(7) . . ?
C17 Ru1 C12 36.2(7) . . ?
N2 Ru1 S 66.5(4) . . ?
C14 Ru1 S 95.4(5) . . ?
C16 Ru1 S 129.8(5) . . ?
C15 Ru1 S 100.7(5) . . ?
C13 Ru1 S 116.3(5) . . ?
C17 Ru1 S 166.0(5) . . ?
C12 Ru1 S 151.1(5) . . ?
N2 Ru1 S 89.6(4) . 2_655 ?
C14 Ru1 S 120.0(6) . 2_655 ?
C16 Ru1 S 148.4(5) . 2_655 ?
C15 Ru1 S 158.6(6) . 2_655 ?
C13 Ru1 S 92.5(5) . 2_655 ?
C17 Ru1 S 112.3(5) . 2_655 ?
C12 Ru1 S 88.3(5) . 2_655 ?
S Ru1 S 81.64(14) . 2_655 ?
C2 S Ru1 81.3(6) . . ?
C2 S Ru1 108.1(6) . 2_655 ?
Ru1 S Ru1 96.01(14) . 2_655 ?
F1 P1 F3 88.2(19) . . ?
F1 P1 F4 179(2) . . ?
F3 P1 F4 91.7(18) . . ?
F1 P1 F2 88.6(17) . . ?
F3 P1 F2 97.8(16) . . ?
F4 P1 F2 90.7(15) . . ?
F1 P1 F6 91.3(19) . . ?
F3 P1 F6 178.6(17) . . ?
F4 P1 F6 88.9(16) . . ?
F2 P1 F6 83.4(14) . . ?
F1 P1 F5 94.8(17) . . ?
F3 P1 F5 89.4(15) . . ?
F4 P1 F5 86.0(15) . . ?
F2 P1 F5 172.1(16) . . ?
F6 P1 F5 89.4(14) . . ?
C9 O1 C10 119.8(18) . . ?
C2 N1 C1 124.5(16) . . ?
C2 N1 H1 117.8 . . ?
C1 N1 H1 117.8 . . ?
C2 N2 N3 116.7(13) . . ?
C2 N2 Ru1 105.4(10) . . ?
N3 N2 Ru1 137.9(10) . . ?
C3 N3 N2 114.7(14) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 N1 127.7(16) . . ?
N2 C2 S 106.7(12) . . ?
N1 C2 S 125.5(13) . . ?
N3 C3 C4 124.5(17) . . ?
N3 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C5 C4 C9 118.9(18) . . ?
C5 C4 C3 123.3(18) . . ?
C9 C4 C3 117.8(18) . . ?
C4 C5 C6 123(2) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C7 C6 C5 117(2) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C6 C7 C8 123(2) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 120(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
O1 C9 C4 117.2(17) . . ?
O1 C9 C8 125.0(19) . . ?
C4 C9 C8 118(2) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.1(18) . . ?
C17 C12 C11 120.8(19) . . ?
C13 C12 C11 121.1(19) . . ?
C17 C12 Ru1 71.6(11) . . ?
C13 C12 Ru1 69.8(10) . . ?
C11 C12 Ru1 128.5(14) . . ?
C14 C13 C12 122.3(19) . . ?
C14 C13 Ru1 70.9(11) . . ?
C12 C13 Ru1 73.3(11) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
Ru1 C13 H13 129.6 . . ?
C13 C14 C15 120.3(19) . . ?
C13 C14 Ru1 73.0(12) . . ?
C15 C14 Ru1 71.6(11) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
Ru1 C14 H14 127.6 . . ?
C16 C15 C14 115.9(18) . . ?
C16 C15 C18 129(2) . . ?
C14 C15 C18 115.2(18) . . ?
C16 C15 Ru1 70.7(11) . . ?
C14 C15 Ru1 69.6(11) . . ?
C18 C15 Ru1 129.2(14) . . ?
C17 C16 C15 123.2(19) . . ?
C17 C16 Ru1 74.1(12) . . ?
C15 C16 Ru1 72.2(11) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
Ru1 C16 H16 127.5 . . ?
C16 C17 C12 120.2(19) . . ?
C16 C17 Ru1 69.6(11) . . ?
C12 C17 Ru1 72.2(10) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
Ru1 C17 H17 131.0 . . ?
C20 C18 C15 114(2) . . ?
C20 C18 C19 114(2) . . ?
C15 C18 C19 106.6(19) . . ?
C20 C18 H18 107.1 . . ?
C15 C18 H18 107.1 . . ?
C19 C18 H18 107.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
N2 Ru1 S C2 1.9(7) . . . . ?
C14 Ru1 S C2 149.2(8) . . . . ?
C16 Ru1 S C2 84.3(9) . . . . ?
C15 Ru1 S C2 110.3(8) . . . . ?
C13 Ru1 S C2 -179.9(8) . . . . ?
C17 Ru1 S C2 86(2) . . . . ?
C12 Ru1 S C2 -162.2(11) . . . . ?
S Ru1 S C2 -91.2(5) 2_655 . . . ?
N2 Ru1 S Ru1 109.4(4) . . . 2_655 ?
C14 Ru1 S Ru1 -103.3(6) . . . 2_655 ?
C16 Ru1 S Ru1 -168.2(7) . . . 2_655 ?
C15 Ru1 S Ru1 -142.2(6) . . . 2_655 ?
C13 Ru1 S Ru1 -72.4(6) . . . 2_655 ?
C17 Ru1 S Ru1 -166(2) . . . 2_655 ?
C12 Ru1 S Ru1 -54.7(10) . . . 2_655 ?
S Ru1 S Ru1 16.3(2) 2_655 . . 2_655 ?
C14 Ru1 N2 C2 -68.0(15) . . . . ?
C16 Ru1 N2 C2 -132.2(11) . . . . ?
C15 Ru1 N2 C2 -95.5(12) . . . . ?
C13 Ru1 N2 C2 -152(11) . . . . ?
C17 Ru1 N2 C2 -167.8(11) . . . . ?
C12 Ru1 N2 C2 165.2(11) . . . . ?
S Ru1 N2 C2 -2.7(9) . . . . ?
S Ru1 N2 C2 78.4(10) 2_655 . . . ?
C14 Ru1 N2 N3 113.9(17) . . . . ?
C16 Ru1 N2 N3 49.8(17) . . . . ?
C15 Ru1 N2 N3 86.4(17) . . . . ?
C13 Ru1 N2 N3 30(12) . . . . ?
C17 Ru1 N2 N3 14.2(18) . . . . ?
C12 Ru1 N2 N3 -13(2) . . . . ?
S Ru1 N2 N3 179.2(17) . . . . ?
S Ru1 N2 N3 -99.7(16) 2_655 . . . ?
C2 N2 N3 C3 175.4(15) . . . . ?
Ru1 N2 N3 C3 -7(2) . . . . ?
N3 N2 C2 N1 -1(2) . . . . ?
Ru1 N2 C2 N1 -179.7(15) . . . . ?
N3 N2 C2 S -177.9(11) . . . . ?
Ru1 N2 C2 S 3.5(12) . . . . ?
C1 N1 C2 N2 -179.7(17) . . . . ?
C1 N1 C2 S -4(2) . . . . ?
Ru1 S C2 N2 -3.0(10) . . . . ?
Ru1 S C2 N2 -96.5(11) 2_655 . . . ?
Ru1 S C2 N1 -179.9(15) . . . . ?
Ru1 S C2 N1 86.6(15) 2_655 . . . ?
N2 N3 C3 C4 178.4(16) . . . . ?
N3 C3 C4 C5 -14(3) . . . . ?
N3 C3 C4 C9 166.6(18) . . . . ?
C9 C4 C5 C6 2(3) . . . . ?
C3 C4 C5 C6 -177.4(19) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C5 C6 C7 C8 -3(3) . . . . ?
C6 C7 C8 C9 2(3) . . . . ?
C10 O1 C9 C4 -172(2) . . . . ?
C10 O1 C9 C8 8(3) . . . . ?
C5 C4 C9 O1 177.3(18) . . . . ?
C3 C4 C9 O1 -3(3) . . . . ?
C5 C4 C9 C8 -3(3) . . . . ?
C3 C4 C9 C8 176.2(18) . . . . ?
C7 C8 C9 O1 -179.1(19) . . . . ?
C7 C8 C9 C4 1(3) . . . . ?
N2 Ru1 C12 C17 45.8(16) . . . . ?
C14 Ru1 C12 C17 -103.0(13) . . . . ?
C16 Ru1 C12 C17 -28.3(11) . . . . ?
C15 Ru1 C12 C17 -64.6(12) . . . . ?
C13 Ru1 C12 C17 -130.6(17) . . . . ?
S Ru1 C12 C17 -157.7(9) . . . . ?
S Ru1 C12 C17 133.1(11) 2_655 . . . ?
N2 Ru1 C12 C13 176.4(10) . . . . ?
C14 Ru1 C12 C13 27.5(11) . . . . ?
C16 Ru1 C12 C13 102.3(12) . . . . ?
C15 Ru1 C12 C13 66.0(12) . . . . ?
C17 Ru1 C12 C13 130.6(17) . . . . ?
S Ru1 C12 C13 -27.1(17) . . . . ?
S Ru1 C12 C13 -96.4(10) 2_655 . . . ?
N2 Ru1 C12 C11 -69(2) . . . . ?
C14 Ru1 C12 C11 142(2) . . . . ?
C16 Ru1 C12 C11 -143(2) . . . . ?
C15 Ru1 C12 C11 -180(2) . . . . ?
C13 Ru1 C12 C11 114(2) . . . . ?
C17 Ru1 C12 C11 -115(2) . . . . ?
S Ru1 C12 C11 87(2) . . . . ?
S Ru1 C12 C11 17.9(19) 2_655 . . . ?
C17 C12 C13 C14 1(3) . . . . ?
C11 C12 C13 C14 -177.1(19) . . . . ?
Ru1 C12 C13 C14 -53.5(16) . . . . ?
C17 C12 C13 Ru1 54.8(15) . . . . ?
C11 C12 C13 Ru1 -123.6(17) . . . . ?
N2 Ru1 C13 C14 88(12) . . . . ?
C16 Ru1 C13 C14 68.3(13) . . . . ?
C15 Ru1 C13 C14 30.8(12) . . . . ?
C17 Ru1 C13 C14 104.5(13) . . . . ?
C12 Ru1 C13 C14 134.0(17) . . . . ?
S Ru1 C13 C14 -60.2(13) . . . . ?
S Ru1 C13 C14 -142.1(11) 2_655 . . . ?
N2 Ru1 C13 C12 -46(12) . . . . ?
C14 Ru1 C13 C12 -134.0(17) . . . . ?
C16 Ru1 C13 C12 -65.7(11) . . . . ?
C15 Ru1 C13 C12 -103.2(12) . . . . ?
C17 Ru1 C13 C12 -29.5(11) . . . . ?
S Ru1 C13 C12 165.8(9) . . . . ?
S Ru1 C13 C12 83.9(10) 2_655 . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
Ru1 C13 C14 C15 -55.9(16) . . . . ?
C12 C13 C14 Ru1 54.6(16) . . . . ?
N2 Ru1 C14 C13 -174.6(10) . . . . ?
C16 Ru1 C14 C13 -100.4(13) . . . . ?
C15 Ru1 C14 C13 -131.1(17) . . . . ?
C17 Ru1 C14 C13 -64.1(12) . . . . ?
C12 Ru1 C14 C13 -28.1(11) . . . . ?
S Ru1 C14 C13 128.6(11) . . . . ?
S Ru1 C14 C13 45.1(13) 2_655 . . . ?
N2 Ru1 C14 C15 -43.5(16) . . . . ?
C16 Ru1 C14 C15 30.7(11) . . . . ?
C13 Ru1 C14 C15 131.1(17) . . . . ?
C17 Ru1 C14 C15 67.0(11) . . . . ?
C12 Ru1 C14 C15 103.0(12) . . . . ?
S Ru1 C14 C15 -100.3(10) . . . . ?
S Ru1 C14 C15 176.2(9) 2_655 . . . ?
C13 C14 C15 C16 2(3) . . . . ?
Ru1 C14 C15 C16 -55.0(15) . . . . ?
C13 C14 C15 C18 -178.6(18) . . . . ?
Ru1 C14 C15 C18 124.8(16) . . . . ?
C13 C14 C15 Ru1 56.6(16) . . . . ?
N2 Ru1 C15 C16 -77.3(12) . . . . ?
C14 Ru1 C15 C16 128.6(17) . . . . ?
C13 Ru1 C15 C16 99.8(13) . . . . ?
C17 Ru1 C15 C16 27.9(11) . . . . ?
C12 Ru1 C15 C16 63.4(12) . . . . ?
S Ru1 C15 C16 -146.0(11) . . . . ?
S Ru1 C15 C16 119.6(15) 2_655 . . . ?
N2 Ru1 C15 C14 154.1(10) . . . . ?
C16 Ru1 C15 C14 -128.6(17) . . . . ?
C13 Ru1 C15 C14 -28.8(11) . . . . ?
C17 Ru1 C15 C14 -100.8(12) . . . . ?
C12 Ru1 C15 C14 -65.2(12) . . . . ?
S Ru1 C15 C14 85.4(11) . . . . ?
S Ru1 C15 C14 -9(2) 2_655 . . . ?
N2 Ru1 C15 C18 48(2) . . . . ?
C14 Ru1 C15 C18 -106(2) . . . . ?
C16 Ru1 C15 C18 125(3) . . . . ?
C13 Ru1 C15 C18 -135(2) . . . . ?
C17 Ru1 C15 C18 153(2) . . . . ?
C12 Ru1 C15 C18 -172(2) . . . . ?
S Ru1 C15 C18 -21(2) . . . . ?
S Ru1 C15 C18 -115.4(19) 2_655 . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C18 C15 C16 C17 178.2(19) . . . . ?
Ru1 C15 C16 C17 -56.4(17) . . . . ?
C14 C15 C16 Ru1 54.5(15) . . . . ?
C18 C15 C16 Ru1 -125(2) . . . . ?
N2 Ru1 C16 C17 -113.8(11) . . . . ?
C14 Ru1 C16 C17 101.5(13) . . . . ?
C15 Ru1 C16 C17 133.5(18) . . . . ?
C13 Ru1 C16 C17 65.1(12) . . . . ?
C12 Ru1 C16 C17 28.2(11) . . . . ?
S Ru1 C16 C17 179.2(9) . . . . ?
S Ru1 C16 C17 -9.2(17) 2_655 . . . ?
N2 Ru1 C16 C15 112.7(12) . . . . ?
C14 Ru1 C16 C15 -32.0(12) . . . . ?
C13 Ru1 C16 C15 -68.4(12) . . . . ?
C17 Ru1 C16 C15 -133.5(18) . . . . ?
C12 Ru1 C16 C15 -105.3(13) . . . . ?
S Ru1 C16 C15 45.6(14) . . . . ?
S Ru1 C16 C15 -142.8(10) 2_655 . . . ?
C15 C16 C17 C12 2(3) . . . . ?
Ru1 C16 C17 C12 -53.6(16) . . . . ?
C15 C16 C17 Ru1 55.6(17) . . . . ?
C13 C12 C17 C16 -2(3) . . . . ?
C11 C12 C17 C16 176.8(18) . . . . ?
Ru1 C12 C17 C16 52.3(16) . . . . ?
C13 C12 C17 Ru1 -53.9(14) . . . . ?
C11 C12 C17 Ru1 124.4(18) . . . . ?
N2 Ru1 C17 C16 76.0(12) . . . . ?
C14 Ru1 C17 C16 -67.4(12) . . . . ?
C15 Ru1 C17 C16 -28.5(12) . . . . ?
C13 Ru1 C17 C16 -103.0(13) . . . . ?
C12 Ru1 C17 C16 -133.1(17) . . . . ?
S Ru1 C17 C16 -3(3) . . . . ?
S Ru1 C17 C16 174.8(10) 2_655 . . . ?
N2 Ru1 C17 C12 -150.9(11) . . . . ?
C14 Ru1 C17 C12 65.7(12) . . . . ?
C16 Ru1 C17 C12 133.1(17) . . . . ?
C15 Ru1 C17 C12 104.6(13) . . . . ?
C13 Ru1 C17 C12 30.1(11) . . . . ?
S Ru1 C17 C12 130.4(19) . . . . ?
S Ru1 C17 C12 -52.1(12) 2_655 . . . ?
C16 C15 C18 C20 43(3) . . . . ?
C14 C15 C18 C20 -137(2) . . . . ?
Ru1 C15 C18 C20 -54(3) . . . . ?
C16 C15 C18 C19 -85(3) . . . . ?
C14 C15 C18 C19 96(2) . . . . ?
Ru1 C15 C18 C19 179.2(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.995
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.252
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 1479477'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-01-07
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_formula_moiety         'C21 H29 Cl N3 O Ru S, Cl, O'
_chemical_formula_sum            'C21 H29 Cl2 N3 O2 Ru S'
_chemical_formula_weight         559.52
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.153(3)
_cell_length_b                   10.916(3)
_cell_length_c                   13.509(4)
_cell_angle_alpha                93.863(4)
_cell_angle_beta                 92.270(4)
_cell_angle_gamma                113.587(4)
_cell_volume                     1231.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8840
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.43
_cell_measurement_temperature    296.13
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.5094
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             570.5230
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15075
_diffrn_reflns_theta_full        26.5657
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.51
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9910
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4673
_reflns_number_total             5086
_reflns_threshold_expression     I>=2u(I)
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.6679
_refine_diff_density_min         -0.3924
_refine_diff_density_rms         0.0759
_refine_ls_d_res_high            0.7946
_refine_ls_d_res_low             13.4428
_refine_ls_goodness_of_fit_ref   1.0357
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.0357
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+0.4731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0767
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H4 of C4, H18 of C18, H19 of C19, {H12a,H12b} of C12, H1 of C1, H14 of C14,
  H8 of C8, H5 of C5, H3 of N3, H17 of C17, H2a of C2, H2 of N2, H16 of C16
 At 1.5 times of:
  {H11a,H11b,H11c} of C11, {H10a,H10b,H10c} of C10, {H21a,H21b,H21c} of C21,
  {H9a,H9b,H9c} of C9, {H7a,H7b,H7c} of C7
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C2(H2a), C19(H19), C18(H18), C17(H17), C16(H16),
 N2(H2), N3(H3), C14(H14)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c),
 C21(H21a,H21b,H21c)
;
_atom_sites_solution_primary     heavy
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_refinement_flags_posn
Ru1 Ru 0.700789(19) 0.909427(15) 0.753751(12) 0.02609(7) Uani 1.000000 .
Cl1 Cl 0.48016(8) 0.95771(7) 0.80803(5) 0.04835(16) Uani 1.000000 .
Cl2 Cl 0.10738(9) 0.42333(8) 0.67025(6) 0.0616(2) Uani 1.000000 .
S1 S 0.58618(7) 0.88087(6) 0.58998(4) 0.03951(15) Uani 1.000000 .
O1 O 0.7167(2) 0.52085(19) 0.87792(15) 0.0495(4) Uani 1.000000 .
O2 O 1.1612(3) 0.6749(3) 0.8360(2) 0.0909(9) Uani 1.000000 .
N1 N 0.5351(2) 0.70770(18) 0.75364(13) 0.0278(4) Uani 1.000000 .
N2 N 0.4336(2) 0.65168(19) 0.66808(14) 0.0370(4) Uani 1.000000 .
N3 N 0.3335(3) 0.6636(2) 0.51499(15) 0.0456(5) Uani 1.000000 .
C1 C 0.8774(3) 0.9339(2) 0.88187(16) 0.0316(5) Uani 1.000000 .
C2 C 0.9072(3) 0.8671(2) 0.79630(16) 0.0324(5) Uani 1.000000 .
C3 C 0.9335(3) 0.9254(2) 0.70421(17) 0.0352(5) Uani 1.000000 .
C4 C 0.9212(3) 1.0514(2) 0.70188(19) 0.0396(5) Uani 1.000000 .
C5 C 0.8822(3) 1.1136(2) 0.78533(19) 0.0403(6) Uani 1.000000 .
C6 C 0.8623(3) 1.0560(2) 0.87758(18) 0.0363(5) Uani 1.000000 .
C7 C 0.8173(4) 1.1203(3) 0.9658(2) 0.0517(7) Uani 1.000000 .
C8 C 0.9711(3) 0.8599(3) 0.61194(19) 0.0492(7) Uani 1.000000 .
C9 C 1.1512(4) 0.9167(5) 0.6056(3) 0.0794(12) Uani 1.000000 .
C10 C 0.8967(5) 0.7064(4) 0.6068(3) 0.0790(11) Uani 1.000000 .
C11 C 0.4378(6) 0.6871(5) 0.3486(3) 0.0910(13) Uani 1.000000 .
C12 C 0.3354(4) 0.7210(3) 0.4201(2) 0.0559(8) Uani 1.000000 .
C13 C 0.4424(3) 0.7233(2) 0.58985(16) 0.0321(5) Uani 1.000000 .
C14 C 0.5132(3) 0.6256(2) 0.82050(17) 0.0342(5) Uani 1.000000 .
C15 C 0.5913(3) 0.6617(2) 0.92155(17) 0.0324(5) Uani 1.000000 .
C16 C 0.5600(3) 0.7477(3) 0.98945(19) 0.0407(5) Uani 1.000000 .
C17 C 0.6274(3) 0.7725(3) 1.08647(19) 0.0469(6) Uani 1.000000 .
C18 C 0.7256(3) 0.7116(3) 1.11494(19) 0.0455(6) Uani 1.000000 .
C19 C 0.7584(3) 0.6249(3) 1.04836(19) 0.0416(6) Uani 1.000000 .
C20 C 0.6912(3) 0.6002(2) 0.95132(18) 0.0355(5) Uani 1.000000 .
C21 C 0.8168(4) 0.4539(3) 0.9025(3) 0.0644(9) Uani 1.000000 .
H1 H 0.8676(3) 0.8957(2) 0.94207(16) 0.0379(5) Uiso 1.000000 R
H5 H 0.8693(3) 1.1932(2) 0.77993(19) 0.0484(7) Uiso 1.000000 R
H4 H 0.9396(3) 1.0939(2) 0.64338(19) 0.0476(7) Uiso 1.000000 R
H2a H 0.9096(3) 0.7832(2) 0.80061(16) 0.0389(6) Uiso 1.000000 R
H19 H 0.8247(3) 0.5838(3) 1.06859(19) 0.0499(7) Uiso 1.000000 R
H18 H 0.7711(3) 0.7287(3) 1.17991(19) 0.0545(7) Uiso 1.000000 R
H17 H 0.6061(3) 0.8300(3) 1.13192(19) 0.0563(7) Uiso 1.000000 R
H16 H 0.4936(3) 0.7889(3) 0.96986(19) 0.0488(7) Uiso 1.000000 R
H2 H 0.3642(2) 0.57004(19) 0.66532(14) 0.0443(5) Uiso 1.000000 R
H3 H 0.2579(3) 0.5873(2) 0.52254(15) 0.0547(6) Uiso 1.000000 R
H7a H 0.7357(19) 1.149(2) 0.9452(4) 0.0776(10) Uiso 1.000000 GR
H7b H 0.778(2) 1.0566(7) 1.0142(7) 0.0776(10) Uiso 1.000000 GR
H7c H 0.9095(7) 1.1963(13) 0.9947(10) 0.0776(10) Uiso 1.000000 GR
H8 H 0.9256(3) 0.8858(3) 0.55425(19) 0.0591(8) Uiso 1.000000 R
H9a H 1.1910(6) 1.0119(7) 0.602(2) 0.1191(18) Uiso 1.000000 GR
H9b H 1.2004(5) 0.899(3) 0.6637(11) 0.1191(18) Uiso 1.000000 GR
H9c H 1.1761(4) 0.875(2) 0.5474(13) 0.1191(18) Uiso 1.000000 GR
H10a H 0.942(3) 0.6775(4) 0.6611(14) 0.1186(17) Uiso 1.000000 GR
H10b H 0.7833(7) 0.6751(4) 0.611(2) 0.1186(17) Uiso 1.000000 GR
H10c H 0.918(3) 0.6703(4) 0.5450(10) 0.1186(17) Uiso 1.000000 GR
H11a H 0.433(3) 0.725(3) 0.2871(9) 0.137(2) Uiso 1.000000 GR
H11b H 0.5464(10) 0.723(3) 0.3764(11) 0.137(2) Uiso 1.000000 GR
H11c H 0.400(3) 0.5913(5) 0.336(2) 0.137(2) Uiso 1.000000 GR
H12a H 0.2270(4) 0.6881(3) 0.3902(2) 0.0670(9) Uiso 1.000000 R
H12b H 0.3748(4) 0.8179(3) 0.4323(2) 0.0670(9) Uiso 1.000000 R
H14 H 0.4427(3) 0.5368(2) 0.80388(17) 0.0411(6) Uiso 1.000000 R
H21a H 0.821(3) 0.398(2) 0.8453(6) 0.0966(13) Uiso 1.000000 GR
H21b H 0.9227(9) 0.5191(3) 0.9229(19) 0.0966(13) Uiso 1.000000 GR
H21c H 0.7745(18) 0.399(2) 0.9558(14) 0.0966(13) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl1 2.4105(8) .
Ru1 S1 2.3567(8) .
Ru1 N1 2.1155(18) .
Ru1 C1 2.247(2) .
Ru1 C2 2.183(2) .
Ru1 C3 2.202(2) .
Ru1 C4 2.173(2) .
Ru1 C5 2.182(2) .
Ru1 C6 2.257(2) .
S1 C13 1.697(2) .
O1 C20 1.361(3) .
O1 C21 1.424(3) .
N1 N2 1.392(3) .
N1 C14 1.280(3) .
N2 C13 1.342(3) .
N2 H2 0.8600 .
N3 C12 1.462(3) .
N3 C13 1.324(3) .
N3 H3 0.8600 .
C1 C2 1.419(3) .
C1 C6 1.398(3) .
C1 H1 0.9300 .
C2 C3 1.421(3) .
C2 H2a 0.9300 .
C3 C4 1.427(4) .
C3 C8 1.515(3) .
C4 C5 1.408(4) .
C4 H4 0.9300 .
C5 C6 1.419(4) .
C5 H5 0.9300 .
C6 C7 1.498(4) .
C7 H7a 0.9600 .
C7 H7b 0.9600 .
C7 H7c 0.9600 .
C8 C9 1.520(4) .
C8 C10 1.531(5) .
C8 H8 0.9800 .
C9 H9a 0.9600 .
C9 H9b 0.9600 .
C9 H9c 0.9600 .
C10 H10a 0.9600 .
C10 H10b 0.9600 .
C10 H10c 0.9600 .
C11 C12 1.501(5) .
C11 H11a 0.9600 .
C11 H11b 0.9600 .
C11 H11c 0.9600 .
C12 H12a 0.9700 .
C12 H12b 0.9700 .
C14 C15 1.468(3) .
C14 H14 0.9300 .
C15 C16 1.387(3) .
C15 C20 1.395(3) .
C16 C17 1.388(4) .
C16 H16 0.9300 .
C17 C18 1.372(4) .
C17 H17 0.9300 .
C18 C19 1.389(4) .
C18 H18 0.9300 .
C19 C20 1.388(3) .
C19 H19 0.9300 .
C21 H21a 0.9600 .
C21 H21b 0.9600 .
C21 H21c 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
S1 Ru1 Cl1 87.49(2) . .
N1 Ru1 Cl1 83.32(5) . .
N1 Ru1 S1 81.86(5) . .
C1 Ru1 Cl1 111.23(6) . .
C1 Ru1 S1 160.91(6) . .
C1 Ru1 N1 103.31(7) . .
C2 Ru1 Cl1 147.09(6) . .
C2 Ru1 S1 124.80(6) . .
C2 Ru1 N1 94.26(8) . .
C2 Ru1 C1 37.34(8) . .
C3 Ru1 Cl1 164.30(7) . .
C3 Ru1 S1 93.30(6) . .
C3 Ru1 N1 112.32(8) . .
C3 Ru1 C1 67.68(8) . .
C3 Ru1 C2 37.82(8) . .
C4 Ru1 Cl1 126.44(7) . .
C4 Ru1 S1 87.57(7) . .
C4 Ru1 N1 148.03(9) . .
C4 Ru1 C1 78.39(8) . .
C4 Ru1 C2 67.44(9) . .
C4 Ru1 C3 38.06(9) . .
C5 Ru1 Cl1 96.06(7) . .
C5 Ru1 S1 109.70(7) . .
C5 Ru1 N1 168.40(8) . .
C5 Ru1 C1 66.04(9) . .
C5 Ru1 C2 79.93(9) . .
C5 Ru1 C3 68.91(10) . .
C5 Ru1 C4 37.72(10) . .
C6 Ru1 Cl1 89.82(6) . .
C6 Ru1 S1 146.23(6) . .
C6 Ru1 N1 131.20(8) . .
C6 Ru1 C1 36.16(8) . .
C6 Ru1 C2 67.18(9) . .
C6 Ru1 C3 80.82(9) . .
C6 Ru1 C4 67.32(9) . .
C6 Ru1 C5 37.23(9) . .
C13 S1 Ru1 99.54(8) . .
C21 O1 C20 117.9(2) . .
N2 N1 Ru1 116.77(13) . .
C14 N1 Ru1 130.11(15) . .
C14 N1 N2 113.12(18) . .
C13 N2 N1 120.95(18) . .
H2 N2 N1 119.53(11) . .
H2 N2 C13 119.53(12) . .
C13 N3 C12 123.3(2) . .
H3 N3 C12 118.36(14) . .
H3 N3 C13 118.36(14) . .
C2 C1 Ru1 68.86(12) . .
C6 C1 Ru1 72.31(13) . .
C6 C1 C2 121.4(2) . .
H1 C1 Ru1 132.75(6) . .
H1 C1 C2 119.30(13) . .
H1 C1 C6 119.30(14) . .
C1 C2 Ru1 73.80(13) . .
C3 C2 Ru1 71.82(13) . .
C3 C2 C1 121.5(2) . .
H2a C2 Ru1 127.19(6) . .
H2a C2 C1 119.27(13) . .
H2a C2 C3 119.27(14) . .
C2 C3 Ru1 70.36(13) . .
C4 C3 Ru1 69.87(13) . .
C4 C3 C2 116.2(2) . .
C8 C3 Ru1 129.59(17) . .
C8 C3 C2 123.3(2) . .
C8 C3 C4 120.5(2) . .
C3 C4 Ru1 72.07(12) . .
C5 C4 Ru1 71.48(14) . .
C5 C4 C3 122.1(2) . .
H4 C4 Ru1 130.23(6) . .
H4 C4 C3 118.96(14) . .
H4 C4 C5 118.96(14) . .
C4 C5 Ru1 70.80(13) . .
C6 C5 Ru1 74.28(13) . .
C6 C5 C4 120.7(2) . .
H5 C5 Ru1 127.33(7) . .
H5 C5 C4 119.65(14) . .
H5 C5 C6 119.65(14) . .
C1 C6 Ru1 71.52(12) . .
C5 C6 Ru1 68.49(13) . .
C5 C6 C1 118.0(2) . .
C7 C6 Ru1 128.55(18) . .
C7 C6 C1 121.2(2) . .
C7 C6 C5 120.8(2) . .
H7a C7 C6 109.5 . .
H7b C7 C6 109.5 . .
H7b C7 H7a 109.5 . .
H7c C7 C6 109.5 . .
H7c C7 H7a 109.5 . .
H7c C7 H7b 109.5 . .
C9 C8 C3 109.0(3) . .
C10 C8 C3 113.1(2) . .
C10 C8 C9 112.4(3) . .
H8 C8 C3 107.37(14) . .
H8 C8 C9 107.37(18) . .
H8 C8 C10 107.37(19) . .
H9a C9 C8 109.5 . .
H9b C9 C8 109.5 . .
H9b C9 H9a 109.5 . .
H9c C9 C8 109.5 . .
H9c C9 H9a 109.5 . .
H9c C9 H9b 109.5 . .
H10a C10 C8 109.5 . .
H10b C10 C8 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 C8 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
H11a C11 C12 109.5 . .
H11b C11 C12 109.5 . .
H11b C11 H11a 109.5 . .
H11c C11 C12 109.5 . .
H11c C11 H11a 109.5 . .
H11c C11 H11b 109.5 . .
C11 C12 N3 112.7(3) . .
H12a C12 N3 109.05(14) . .
H12a C12 C11 109.0(2) . .
H12b C12 N3 109.05(15) . .
H12b C12 C11 109.0(2) . .
H12b C12 H12a 107.8 . .
N2 C13 S1 120.59(17) . .
N3 C13 S1 123.35(18) . .
N3 C13 N2 116.1(2) . .
C15 C14 N1 124.6(2) . .
H14 C14 N1 117.70(13) . .
H14 C14 C15 117.70(12) . .
C16 C15 C14 121.8(2) . .
C20 C15 C14 118.5(2) . .
C20 C15 C16 119.6(2) . .
C17 C16 C15 120.3(2) . .
H16 C16 C15 119.84(14) . .
H16 C16 C17 119.84(16) . .
C18 C17 C16 119.6(3) . .
H17 C17 C16 120.19(16) . .
H17 C17 C18 120.19(16) . .
C19 C18 C17 121.1(2) . .
H18 C18 C17 119.44(16) . .
H18 C18 C19 119.44(15) . .
C20 C19 C18 119.3(2) . .
H19 C19 C18 120.37(15) . .
H19 C19 C20 120.37(15) . .
C15 C20 O1 114.5(2) . .
C19 C20 O1 125.4(2) . .
C19 C20 C15 120.1(2) . .
H21a C21 O1 109.5 . .
H21b C21 O1 109.5 . .
H21b C21 H21a 109.5 . .
H21c C21 O1 109.5 . .
H21c C21 H21a 109.5 . .
H21c C21 H21b 109.5 . .
####################################################################### 
# 
# 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_20151024-hfp-tzf-11
_database_code_depnum_ccdc_archive 'CCDC 1479478'
_audit_update_record             
;
2016-05-12 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-05-27
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H29 N3 O Ru S, F6 P'
_chemical_formula_sum            'C21 H29 F6 N3 O P Ru S'
_chemical_formula_weight         617.57
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   21.9788(12)
_cell_length_b                   11.9570(4)
_cell_length_c                   19.9765(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5249.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4260
_cell_measurement_theta_min      3.6700
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62168
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9589
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -94.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169 -178.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00   12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169  -77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -94.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169 -178.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega  -72.00    3.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169  -57.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega  -73.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169  127.0000 -165.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325  178.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325   57.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  -53.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325  -38.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325  -99.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega    4.00   30.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325   57.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega  -40.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325  -38.0000   90.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0299670000
_diffrn_orient_matrix_UB_12      -0.0218828000
_diffrn_orient_matrix_UB_13      0.0008652000
_diffrn_orient_matrix_UB_21      -0.0116529000
_diffrn_orient_matrix_UB_22      -0.0545532000
_diffrn_orient_matrix_UB_23      -0.0054785000
_diffrn_orient_matrix_UB_31      0.0025465000
_diffrn_orient_matrix_UB_32      0.0079556000
_diffrn_orient_matrix_UB_33      -0.0350788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4356
_reflns_number_total             5353
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     814
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1036P)²+16.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2077
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.42532(2) 0.33881(4) 0.71351(2) 0.0436(2) Uani 1 1 d U . .
O1 O 0.3078(3) 0.0517(6) 0.5593(3) 0.0902(17) Uani 1 1 d U . .
P1 P 0.4089(2) -0.2551(3) 0.89374(18) 0.1160(11) Uani 1 1 d DU . .
N1 N 0.4593(3) 0.0908(5) 0.8506(3) 0.0626(14) Uani 1 1 d U . .
H1 H 0.4506 0.0240 0.8379 0.075 Uiso 1 1 calc R . .
N2 N 0.4243(2) 0.1719(5) 0.7482(3) 0.0561(13) Uani 1 1 d U . .
N3 N 0.4017(3) 0.0704(5) 0.7304(3) 0.0621(14) Uani 1 1 d U . .
H3 H 0.4038 0.0133 0.7565 0.075 Uiso 1 1 calc R . .
F5 F 0.4051(6) -0.1340(6) 0.8820(6) 0.228(4) Uani 1 1 d DU . .
C1 C 0.4484(5) 0.4677(9) 0.5624(4) 0.093(3) Uani 1 1 d U . .
H1A H 0.4877 0.4960 0.5748 0.139 Uiso 1 1 calc R . .
H1B H 0.4287 0.5202 0.5332 0.139 Uiso 1 1 calc R . .
H1C H 0.4531 0.3975 0.5397 0.139 Uiso 1 1 calc R . .
C2 C 0.4102(3) 0.4512(6) 0.6245(4) 0.0622(16) Uani 1 1 d U . .
F2 F 0.4173(6) -0.3791(7) 0.8977(6) 0.216(5) Uani 1 1 d DU . .
C3 C 0.4208(3) 0.5148(6) 0.6817(4) 0.0652(17) Uani 1 1 d U . .
H3A H 0.4513 0.5688 0.6817 0.078 Uiso 1 1 calc R . .
F3 F 0.3687(8) -0.2640(14) 0.9528(7) 0.288(6) Uani 1 1 d DU . .
C4 C 0.3852(4) 0.4971(7) 0.7397(4) 0.0744(19) Uani 1 1 d U . .
H4 H 0.3931 0.5399 0.7776 0.089 Uiso 1 1 calc R . .
C5 C 0.3394(4) 0.4188(7) 0.7421(4) 0.0720(18) Uani 1 1 d U . .
F1 F 0.4624(6) -0.2551(13) 0.9376(7) 0.288(6) Uani 1 1 d DU . .
C6 C 0.2521(5) 0.4950(11) 0.8063(5) 0.107(3) Uani 1 1 d U . .
H6A H 0.2345 0.4988 0.8503 0.160 Uiso 1 1 calc R . .
H6B H 0.2213 0.4755 0.7744 0.160 Uiso 1 1 calc R . .
H6C H 0.2691 0.5665 0.7949 0.160 Uiso 1 1 calc R . .
C7 C 0.3016(6) 0.4076(11) 0.8055(6) 0.112(3) Uani 1 1 d U . .
H7 H 0.3299 0.4442 0.8364 0.135 Uiso 1 1 calc R . .
C9 C 0.3301(3) 0.3520(7) 0.6853(4) 0.0696(18) Uani 1 1 d U . .
H9 H 0.3004 0.2966 0.6861 0.084 Uiso 1 1 calc R . .
C10 C 0.3657(3) 0.3682(7) 0.6265(4) 0.0654(17) Uani 1 1 d U . .
H10 H 0.3593 0.3231 0.5892 0.078 Uiso 1 1 calc R . .
C11 C 0.4356(5) 0.1243(11) 0.9686(5) 0.103(3) Uani 1 1 d U . .
H11A H 0.4064 0.1770 0.9518 0.154 Uiso 1 1 calc R . .
H11B H 0.4539 0.1534 1.0086 0.154 Uiso 1 1 calc R . .
H11C H 0.4156 0.0549 0.9785 0.154 Uiso 1 1 calc R . .
C12 C 0.4829(4) 0.1054(8) 0.9179(4) 0.0727(19) Uani 1 1 d U . .
H12A H 0.5106 0.1685 0.9181 0.087 Uiso 1 1 calc R . .
H12B H 0.5060 0.0394 0.9301 0.087 Uiso 1 1 calc R . .
C13 C 0.4503(3) 0.1730(5) 0.8076(3) 0.0506(14) Uani 1 1 d U . .
C14 C 0.3765(3) 0.0647(6) 0.6712(3) 0.0603(15) Uani 1 1 d U . .
H14 H 0.3741 0.1278 0.6442 0.072 Uiso 1 1 calc R . .
C15 C 0.3525(4) -0.0402(6) 0.6486(4) 0.0677(17) Uani 1 1 d U . .
C16 C 0.3603(4) -0.1408(8) 0.6832(6) 0.087(2) Uani 1 1 d U . .
H16 H 0.3837 -0.1411 0.7221 0.105 Uiso 1 1 calc R . .
C17 C 0.3347(5) -0.2398(8) 0.6618(6) 0.102(3) Uani 1 1 d U . .
H17 H 0.3394 -0.3045 0.6871 0.122 Uiso 1 1 calc R . .
C18 C 0.3028(5) -0.2430(9) 0.6043(6) 0.103(3) Uani 1 1 d U . .
H18 H 0.2874 -0.3107 0.5888 0.124 Uiso 1 1 calc R . .
C19 C 0.2932(5) -0.1489(8) 0.5693(6) 0.090(2) Uani 1 1 d U . .
H19 H 0.2703 -0.1518 0.5302 0.108 Uiso 1 1 calc R . .
C20 C 0.3173(4) -0.0457(7) 0.5909(4) 0.0679(17) Uani 1 1 d U . .
C21 C 0.2764(6) 0.0498(12) 0.4972(5) 0.124(4) Uani 1 1 d U . .
H21A H 0.2955 -0.0032 0.4678 0.187 Uiso 1 1 calc R . .
H21B H 0.2777 0.1228 0.4773 0.187 Uiso 1 1 calc R . .
H21C H 0.2349 0.0284 0.5046 0.187 Uiso 1 1 calc R . .
F4 F 0.3592(5) -0.2706(9) 0.8440(6) 0.220(4) Uani 1 1 d DU . .
C8 C 0.2963(6) 0.3103(11) 0.8377(7) 0.134(4) Uani 1 1 d U . .
H8A H 0.2641 0.2672 0.8180 0.201 Uiso 1 1 calc R . .
H8B H 0.2872 0.3241 0.8840 0.201 Uiso 1 1 calc R . .
H8C H 0.3339 0.2696 0.8343 0.201 Uiso 1 1 calc R . .
S1 S 0.47087(7) 0.31388(14) 0.82238(7) 0.0497(4) Uani 1 1 d U . .
F6 F 0.4519(6) -0.2608(13) 0.8343(7) 0.293(6) Uani 1 1 d DU . .


_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 N2 2.113(6) . ?
Ru1 C2 2.253(7) . ?
Ru1 C3 2.200(7) . ?
Ru1 C4 2.152(7) . ?
Ru1 C5 2.192(7) . ?
Ru1 C9 2.173(8) . ?
Ru1 C10 2.205(7) . ?
Ru1 S1 2.4100(16) 4_656 ?
Ru1 S1 2.4127(16) . ?
O1 C20 1.340(10) . ?
O1 C21 1.419(11) . ?
P1 F5 1.469(7) . ?
P1 F2 1.496(7) . ?
P1 F3 1.479(8) . ?
P1 F1 1.466(8) . ?
P1 F4 1.489(7) . ?
P1 F6 1.519(15) . ?
N1 H1 0.8600 . ?
N1 C12 1.450(9) . ?
N1 C13 1.321(8) . ?
N2 N3 1.359(8) . ?
N2 C13 1.317(9) . ?
N3 H3 0.8600 . ?
N3 C14 1.307(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.512(11) . ?
C2 C3 1.391(11) . ?
C2 C10 1.394(11) . ?
C3 H3A 0.9300 . ?
C3 C4 1.414(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(12) . ?
C5 C7 1.520(11) . ?
C5 C9 1.401(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.508(13) . ?
C7 H7 0.9800 . ?
C7 C8 1.335(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.426(11) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.470(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 S1 1.769(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.433(10) . ?
C15 C16 1.398(12) . ?
C15 C20 1.391(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.345(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.342(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.410(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
S1 Ru1 2.4101(16) 4_656 ?

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
N2 Ru1 C2 145.2(3) . . ?
N2 Ru1 C3 176.1(3) . . ?
N2 Ru1 C4 138.3(3) . . ?
N2 Ru1 C5 108.5(3) . . ?
N2 Ru1 C9 98.2(3) . . ?
N2 Ru1 C10 113.7(3) . . ?
N2 Ru1 S1 89.47(16) . 4_656 ?
N2 Ru1 S1 65.92(17) . . ?
C2 Ru1 S1 88.79(19) . 4_656 ?
C2 Ru1 S1 147.8(2) . . ?
C3 Ru1 C2 36.4(3) . . ?
C3 Ru1 C10 66.0(3) . . ?
C3 Ru1 S1 94.3(2) . 4_656 ?
C3 Ru1 S1 113.4(2) . . ?
C4 Ru1 C2 66.8(3) . . ?
C4 Ru1 C3 37.9(3) . . ?
C4 Ru1 C5 36.9(3) . . ?
C4 Ru1 C9 66.7(3) . . ?
C4 Ru1 C10 79.0(3) . . ?
C4 Ru1 S1 93.4(2) . . ?
C4 Ru1 S1 124.7(3) . 4_656 ?
C5 Ru1 C2 79.5(3) . . ?
C5 Ru1 C3 67.6(3) . . ?
C5 Ru1 C10 67.9(3) . . ?
C5 Ru1 S1 100.2(2) . . ?
C5 Ru1 S1 161.2(2) . 4_656 ?
C9 Ru1 C2 67.0(3) . . ?
C9 Ru1 C3 79.2(3) . . ?
C9 Ru1 C5 37.4(3) . . ?
C9 Ru1 C10 38.0(3) . . ?
C9 Ru1 S1 147.5(2) . 4_656 ?
C9 Ru1 S1 130.0(2) . . ?
C10 Ru1 C2 36.4(3) . . ?
C10 Ru1 S1 110.3(2) . 4_656 ?
C10 Ru1 S1 167.7(2) . . ?
S1 Ru1 S1 81.96(6) 4_656 . ?
C20 O1 C21 118.2(8) . . ?
F5 P1 F2 172.8(8) . . ?
F5 P1 F3 99.4(9) . . ?
F5 P1 F4 88.5(6) . . ?
F5 P1 F6 87.4(6) . . ?
F2 P1 F6 85.5(8) . . ?
F3 P1 F2 87.7(8) . . ?
F3 P1 F4 94.8(9) . . ?
F3 P1 F6 173.1(9) . . ?
F1 P1 F5 98.2(8) . . ?
F1 P1 F2 82.5(7) . . ?
F1 P1 F3 90.1(9) . . ?
F1 P1 F4 171.0(8) . . ?
F1 P1 F6 88.3(6) . . ?
F4 P1 F2 90.1(6) . . ?
F4 P1 F6 85.9(5) . . ?
C12 N1 H1 117.7 . . ?
C13 N1 H1 117.7 . . ?
C13 N1 C12 124.5(6) . . ?
N3 N2 Ru1 139.6(5) . . ?
C13 N2 Ru1 106.3(4) . . ?
C13 N2 N3 113.8(6) . . ?
N2 N3 H3 122.0 . . ?
C14 N3 N2 116.0(6) . . ?
C14 N3 H3 122.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 Ru1 130.1(6) . . ?
C3 C2 Ru1 69.7(4) . . ?
C3 C2 C1 120.6(8) . . ?
C3 C2 C10 119.0(7) . . ?
C10 C2 Ru1 69.9(4) . . ?
C10 C2 C1 120.3(8) . . ?
Ru1 C3 H3A 129.1 . . ?
C2 C3 Ru1 73.9(4) . . ?
C2 C3 H3A 120.1 . . ?
C2 C3 C4 119.9(7) . . ?
C4 C3 Ru1 69.2(4) . . ?
C4 C3 H3A 120.1 . . ?
Ru1 C4 H4 127.3 . . ?
C3 C4 Ru1 72.9(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 Ru1 73.1(5) . . ?
C5 C4 C3 122.4(8) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 Ru1 69.9(4) . . ?
C4 C5 C7 119.3(9) . . ?
C4 C5 C9 117.8(7) . . ?
C7 C5 Ru1 130.5(6) . . ?
C9 C5 Ru1 70.5(4) . . ?
C9 C5 C7 123.0(10) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C5 C7 H7 98.0 . . ?
C6 C7 C5 110.0(8) . . ?
C6 C7 H7 98.0 . . ?
C8 C7 C5 121.7(9) . . ?
C8 C7 C6 122.4(10) . . ?
C8 C7 H7 98.0 . . ?
Ru1 C9 H9 128.3 . . ?
C5 C9 Ru1 72.0(5) . . ?
C5 C9 H9 119.7 . . ?
C5 C9 C10 120.7(8) . . ?
C10 C9 Ru1 72.2(4) . . ?
C10 C9 H9 119.7 . . ?
Ru1 C10 H10 129.0 . . ?
C2 C10 Ru1 73.7(4) . . ?
C2 C10 C9 120.3(7) . . ?
C2 C10 H10 119.9 . . ?
C9 C10 Ru1 69.8(4) . . ?
C9 C10 H10 119.9 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N1 C12 C11 113.9(7) . . ?
N1 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N1 C13 S1 124.2(5) . . ?
N2 C13 N1 130.0(6) . . ?
N2 C13 S1 105.8(5) . . ?
N3 C14 H14 120.5 . . ?
N3 C14 C15 119.1(7) . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 123.5(8) . . ?
C20 C15 C14 120.5(7) . . ?
C20 C15 C16 116.0(8) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.3(10) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(11) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(10) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(10) . . ?
C20 C19 H19 119.5 . . ?
O1 C20 C15 115.8(7) . . ?
O1 C20 C19 123.9(8) . . ?
C15 C20 C19 120.2(8) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Ru1 S1 Ru1 96.27(5) 4_656 . ?
C13 S1 Ru1 82.0(2) . . ?
C13 S1 Ru1 108.1(2) . 4_656 ?

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
Ru1 N2 N3 C14 8.0(11) . . . . ?
Ru1 N2 C13 N1 178.0(6) . . . . ?
Ru1 N2 C13 S1 -0.3(5) . . . . ?
Ru1 C2 C3 C4 -53.7(6) . . . . ?
Ru1 C2 C10 C9 54.0(6) . . . . ?
Ru1 C3 C4 C5 -56.3(7) . . . . ?
Ru1 C4 C5 C7 126.0(7) . . . . ?
Ru1 C4 C5 C9 -53.6(6) . . . . ?
Ru1 C5 C7 C6 170.0(9) . . . . ?
Ru1 C5 C7 C8 -36(2) . . . . ?
Ru1 C5 C9 C10 -55.6(6) . . . . ?
Ru1 C9 C10 C2 -55.8(6) . . . . ?
N1 C13 S1 Ru1 87.8(6) . . . 4_656 ?
N1 C13 S1 Ru1 -178.2(6) . . . . ?
N2 Ru1 C2 C1 -72.7(9) . . . . ?
N2 Ru1 C2 C3 173.7(4) . . . . ?
N2 Ru1 C2 C10 40.5(7) . . . . ?
N2 Ru1 C3 C2 -115(4) . . . . ?
N2 Ru1 C3 C4 16(4) . . . . ?
N2 Ru1 C4 C3 -178.3(4) . . . . ?
N2 Ru1 C4 C5 -45.6(7) . . . . ?
N2 Ru1 C5 C4 149.9(5) . . . . ?
N2 Ru1 C5 C7 38.1(11) . . . . ?
N2 Ru1 C5 C9 -79.1(5) . . . . ?
N2 Ru1 C9 C5 109.8(5) . . . . ?
N2 Ru1 C9 C10 -118.4(5) . . . . ?
N2 Ru1 C10 C2 -156.1(4) . . . . ?
N2 Ru1 C10 C9 72.0(5) . . . . ?
N2 Ru1 S1 Ru1 107.25(18) . . . 4_656 ?
N2 Ru1 S1 C13 -0.2(3) . . . . ?
N2 N3 C14 C15 179.0(6) . . . . ?
N2 C13 S1 Ru1 -93.8(4) . . . 4_656 ?
N2 C13 S1 Ru1 0.3(4) . . . . ?
N3 N2 C13 N1 2.6(10) . . . . ?
N3 N2 C13 S1 -175.8(5) . . . . ?
N3 C14 C15 C16 -7.3(12) . . . . ?
N3 C14 C15 C20 170.1(7) . . . . ?
C1 C2 C3 Ru1 -125.4(7) . . . . ?
C1 C2 C3 C4 -179.1(7) . . . . ?
C1 C2 C10 Ru1 125.5(7) . . . . ?
C1 C2 C10 C9 179.4(7) . . . . ?
C2 Ru1 N2 N3 -17.6(9) . . . . ?
C2 Ru1 N2 C13 168.8(5) . . . . ?
C2 Ru1 C3 C4 131.6(7) . . . . ?
C2 Ru1 C4 C3 -28.8(4) . . . . ?
C2 Ru1 C4 C5 103.9(5) . . . . ?
C2 Ru1 C5 C4 -65.2(5) . . . . ?
C2 Ru1 C5 C7 -177.0(11) . . . . ?
C2 Ru1 C5 C9 65.7(5) . . . . ?
C2 Ru1 C9 C5 -103.2(5) . . . . ?
C2 Ru1 C9 C10 28.7(5) . . . . ?
C2 Ru1 C10 C9 -131.9(7) . . . . ?
C2 Ru1 S1 Ru1 -60.5(4) . . . 4_656 ?
C2 Ru1 S1 C13 -167.9(4) . . . . ?
C2 C3 C4 Ru1 55.9(6) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C3 Ru1 N2 N3 92(4) . . . . ?
C3 Ru1 N2 C13 -81(4) . . . . ?
C3 Ru1 C2 C1 113.5(10) . . . . ?
C3 Ru1 C2 C10 -133.2(7) . . . . ?
C3 Ru1 C4 C5 132.7(7) . . . . ?
C3 Ru1 C5 C4 -29.2(5) . . . . ?
C3 Ru1 C5 C7 -141.1(12) . . . . ?
C3 Ru1 C5 C9 101.7(5) . . . . ?
C3 Ru1 C9 C5 -67.2(5) . . . . ?
C3 Ru1 C9 C10 64.6(5) . . . . ?
C3 Ru1 C10 C2 28.2(5) . . . . ?
C3 Ru1 C10 C9 -103.7(5) . . . . ?
C3 Ru1 S1 Ru1 -77.0(2) . . . 4_656 ?
C3 Ru1 S1 C13 175.6(3) . . . . ?
C3 C2 C10 Ru1 -51.4(6) . . . . ?
C3 C2 C10 C9 2.6(11) . . . . ?
C3 C4 C5 Ru1 56.2(6) . . . . ?
C3 C4 C5 C7 -177.8(7) . . . . ?
C3 C4 C5 C9 2.6(11) . . . . ?
C4 Ru1 N2 N3 107.6(8) . . . . ?
C4 Ru1 N2 C13 -66.0(6) . . . . ?
C4 Ru1 C2 C1 143.5(9) . . . . ?
C4 Ru1 C2 C3 30.0(5) . . . . ?
C4 Ru1 C2 C10 -103.3(5) . . . . ?
C4 Ru1 C3 C2 -131.6(7) . . . . ?
C4 Ru1 C5 C7 -111.9(13) . . . . ?
C4 Ru1 C5 C9 130.9(7) . . . . ?
C4 Ru1 C9 C5 -29.6(5) . . . . ?
C4 Ru1 C9 C10 102.2(5) . . . . ?
C4 Ru1 C10 C2 65.7(5) . . . . ?
C4 Ru1 C10 C9 -66.2(5) . . . . ?
C4 Ru1 S1 Ru1 -110.3(3) . . . 4_656 ?
C4 Ru1 S1 C13 142.3(3) . . . . ?
C4 C5 C7 C6 82.2(13) . . . . ?
C4 C5 C7 C8 -124.1(14) . . . . ?
C4 C5 C9 Ru1 53.3(6) . . . . ?
C4 C5 C9 C10 -2.3(11) . . . . ?
C5 Ru1 N2 N3 80.7(8) . . . . ?
C5 Ru1 N2 C13 -92.9(5) . . . . ?
C5 Ru1 C2 C1 179.9(9) . . . . ?
C5 Ru1 C2 C3 66.4(5) . . . . ?
C5 Ru1 C2 C10 -66.9(5) . . . . ?
C5 Ru1 C3 C2 -103.1(5) . . . . ?
C5 Ru1 C3 C4 28.5(5) . . . . ?
C5 Ru1 C4 C3 -132.7(7) . . . . ?
C5 Ru1 C9 C10 131.9(7) . . . . ?
C5 Ru1 C10 C2 102.6(5) . . . . ?
C5 Ru1 C10 C9 -29.3(5) . . . . ?
C5 Ru1 S1 Ru1 -146.9(3) . . . 4_656 ?
C5 Ru1 S1 C13 105.7(3) . . . . ?
C5 C9 C10 Ru1 55.5(6) . . . . ?
C5 C9 C10 C2 -0.3(11) . . . . ?
C7 C5 C9 Ru1 -126.3(8) . . . . ?
C7 C5 C9 C10 178.2(7) . . . . ?
C9 Ru1 N2 N3 43.6(8) . . . . ?
C9 Ru1 N2 C13 -130.0(5) . . . . ?
C9 Ru1 C2 C1 -143.1(9) . . . . ?
C9 Ru1 C2 C3 103.4(5) . . . . ?
C9 Ru1 C2 C10 -29.9(5) . . . . ?
C9 Ru1 C3 C2 -65.8(5) . . . . ?
C9 Ru1 C3 C4 65.8(5) . . . . ?
C9 Ru1 C4 C3 -102.7(5) . . . . ?
C9 Ru1 C4 C5 30.0(5) . . . . ?
C9 Ru1 C5 C4 -130.9(7) . . . . ?
C9 Ru1 C5 C7 117.2(13) . . . . ?
C9 Ru1 C10 C2 131.9(7) . . . . ?
C9 Ru1 S1 Ru1 -172.5(3) . . . 4_656 ?
C9 Ru1 S1 C13 80.1(4) . . . . ?
C9 C5 C7 C6 -98.2(12) . . . . ?
C9 C5 C7 C8 55.5(17) . . . . ?
C10 Ru1 N2 N3 7.3(8) . . . . ?
C10 Ru1 N2 C13 -166.3(4) . . . . ?
C10 Ru1 C2 C1 -113.3(10) . . . . ?
C10 Ru1 C2 C3 133.2(7) . . . . ?
C10 Ru1 C3 C2 -28.3(4) . . . . ?
C10 Ru1 C3 C4 103.3(5) . . . . ?
C10 Ru1 C4 C3 -64.9(5) . . . . ?
C10 Ru1 C4 C5 67.8(5) . . . . ?
C10 Ru1 C5 C4 -101.3(5) . . . . ?
C10 Ru1 C5 C7 146.9(12) . . . . ?
C10 Ru1 C5 C9 29.7(5) . . . . ?
C10 Ru1 C9 C5 -131.9(7) . . . . ?
C10 Ru1 S1 Ru1 -161.6(10) . . . 4_656 ?
C10 Ru1 S1 C13 91.0(11) . . . . ?
C10 C2 C3 Ru1 51.5(6) . . . . ?
C10 C2 C3 C4 -2.3(11) . . . . ?
C12 N1 C13 N2 -173.0(7) . . . . ?
C12 N1 C13 S1 5.0(10) . . . . ?
C13 N1 C12 C11 89.9(10) . . . . ?
C13 N2 N3 C14 -178.7(6) . . . . ?
C14 C15 C16 C17 177.3(9) . . . . ?
C14 C15 C20 O1 -0.3(11) . . . . ?
C14 C15 C20 C19 -179.2(8) . . . . ?
C15 C16 C17 C18 2.8(17) . . . . ?
C16 C15 C20 O1 177.4(8) . . . . ?
C16 C15 C20 C19 -1.6(12) . . . . ?
C16 C17 C18 C19 -3.3(18) . . . . ?
C17 C18 C19 C20 1.5(17) . . . . ?
C18 C19 C20 O1 -177.8(9) . . . . ?
C18 C19 C20 C15 1.0(14) . . . . ?
C20 C15 C16 C17 -0.2(14) . . . . ?
C21 O1 C20 C15 175.0(9) . . . . ?
C21 O1 C20 C19 -6.1(13) . . . . ?
S1 Ru1 N2 N3 173.8(8) . . . . ?
S1 Ru1 N2 N3 -104.8(7) 4_656 . . . ?
S1 Ru1 N2 C13 0.2(4) . . . . ?
S1 Ru1 N2 C13 81.7(4) 4_656 . . . ?
S1 Ru1 C2 C1 14.6(8) 4_656 . . . ?
S1 Ru1 C2 C1 87.4(9) . . . . ?
S1 Ru1 C2 C3 -26.1(6) . . . . ?
S1 Ru1 C2 C3 -98.9(4) 4_656 . . . ?
S1 Ru1 C2 C10 127.9(5) 4_656 . . . ?
S1 Ru1 C2 C10 -159.4(4) . . . . ?
S1 Ru1 C3 C2 82.1(4) 4_656 . . . ?
S1 Ru1 C3 C2 165.2(4) . . . . ?
S1 Ru1 C3 C4 -63.2(5) . . . . ?
S1 Ru1 C3 C4 -146.3(5) 4_656 . . . ?
S1 Ru1 C4 C3 124.9(5) . . . . ?
S1 Ru1 C4 C3 42.3(5) 4_656 . . . ?
S1 Ru1 C4 C5 -102.4(5) . . . . ?
S1 Ru1 C4 C5 175.0(4) 4_656 . . . ?
S1 Ru1 C5 C4 -12.9(10) 4_656 . . . ?
S1 Ru1 C5 C4 82.1(5) . . . . ?
S1 Ru1 C5 C7 -124.8(10) 4_656 . . . ?
S1 Ru1 C5 C7 -29.8(11) . . . . ?
S1 Ru1 C5 C9 118.0(7) 4_656 . . . ?
S1 Ru1 C5 C9 -147.0(4) . . . . ?
S1 Ru1 C9 C5 -148.1(4) 4_656 . . . ?
S1 Ru1 C9 C5 44.4(6) . . . . ?
S1 Ru1 C9 C10 -16.2(7) 4_656 . . . ?
S1 Ru1 C9 C10 176.2(4) . . . . ?
S1 Ru1 C10 C2 -57.3(5) 4_656 . . . ?
S1 Ru1 C10 C2 118.2(10) . . . . ?
S1 Ru1 C10 C9 170.8(4) 4_656 . . . ?
S1 Ru1 C10 C9 -13.7(14) . . . . ?
S1 Ru1 S1 Ru1 14.22(8) 4_656 . . 4_656 ?
S1 Ru1 S1 C13 -93.2(2) 4_656 . . . ?

####################################################################### 
# 
# 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_0117-gxsy-sw-6
_database_code_depnum_ccdc_archive 'CCDC 1479479'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_audit_creation_date             2016-09-12
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C20 H27 N3 Ru S), 2(F6 P)'
_chemical_formula_sum            'C40 H52 F12 N6 P2 Ru2 S2'
_chemical_formula_weight         1173.08
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   22.1419(9)
_cell_length_b                   11.4910(4)
_cell_length_c                   19.2736(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4903.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5790
_cell_measurement_theta_min      3.4730
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14415
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.8973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0825   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0825   77.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -26.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0825   77.0000   60.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0105073000
_diffrn_orient_matrix_UB_12      -0.0047366000
_diffrn_orient_matrix_UB_13      -0.0346536000
_diffrn_orient_matrix_UB_21      0.0261373000
_diffrn_orient_matrix_UB_22      -0.0324712000
_diffrn_orient_matrix_UB_23      -0.0088661000
_diffrn_orient_matrix_UB_31      -0.0152461000
_diffrn_orient_matrix_UB_32      -0.0522231000
_diffrn_orient_matrix_UB_33      0.0086920000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3192
_reflns_number_total             5016
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0704P)²+14.4194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1966
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.57482(3) 0.13382(5) 0.71567(3) 0.0514(2) Uani 1 1 d . . .
S1 S 0.52683(9) 0.16544(17) 0.82586(10) 0.0584(5) Uani 1 1 d . . .
P1 P 0.61271(14) 0.2706(2) 0.41345(14) 0.0878(8) Uani 1 1 d . . .
F5 F 0.5592(6) 0.3345(13) 0.3867(8) 0.271(7) Uani 1 1 d . . .
F1 F 0.6681(5) 0.2204(15) 0.4443(6) 0.265(7) Uani 1 1 d . . .
F4 F 0.6425(4) 0.2582(6) 0.3412(4) 0.144(3) Uani 1 1 d . . .
F2 F 0.5828(6) 0.1558(8) 0.4042(5) 0.223(6) Uani 1 1 d . . .
F6 F 0.6399(7) 0.3937(8) 0.4180(6) 0.235(6) Uani 1 1 d . . .
F3 F 0.5876(5) 0.2780(9) 0.4873(4) 0.190(4) Uani 1 1 d . . .
N1 N 0.5998(3) 0.4108(6) 0.7284(4) 0.074(2) Uani 1 1 d . . .
H1 H 0.5980 0.4723 0.7537 0.088 Uiso 1 1 calc R . .
N2 N 0.5767(3) 0.3094(6) 0.7480(4) 0.0673(17) Uani 1 1 d . . .
N3 N 0.5405(3) 0.3970(5) 0.8536(3) 0.0643(17) Uani 1 1 d . . .
H3 H 0.5502 0.4661 0.8405 0.077 Uiso 1 1 calc R . .
C1 C 0.6840(4) 0.5047(8) 0.5771(4) 0.072(2) Uani 1 1 d . . .
H1A H 0.6861 0.4333 0.5545 0.087 Uiso 1 1 calc R . .
C2 C 0.7110(4) 0.5986(10) 0.5484(5) 0.087(3) Uani 1 1 d . . .
H2 H 0.7314 0.5899 0.5065 0.104 Uiso 1 1 calc R . .
C3 C 0.7094(5) 0.7053(11) 0.5789(7) 0.106(4) Uani 1 1 d . . .
H3A H 0.7283 0.7687 0.5581 0.127 Uiso 1 1 calc R . .
C4 C 0.6801(5) 0.7178(8) 0.6397(8) 0.101(4) Uani 1 1 d . . .
H4 H 0.6787 0.7907 0.6606 0.121 Uiso 1 1 calc R . .
C5 C 0.6520(4) 0.6247(9) 0.6719(5) 0.084(3) Uani 1 1 d . . .
H5 H 0.6324 0.6345 0.7142 0.100 Uiso 1 1 calc R . .
C6 C 0.6536(3) 0.5127(7) 0.6387(4) 0.064(2) Uani 1 1 d . . .
C7 C 0.6260(3) 0.4095(9) 0.6660(4) 0.073(2) Uani 1 1 d . . .
H7 H 0.6263 0.3412 0.6401 0.087 Uiso 1 1 calc R . .
C8 C 0.5491(3) 0.3116(7) 0.8100(4) 0.0549(17) Uani 1 1 d . . .
C9 C 0.5158(4) 0.3824(8) 0.9225(4) 0.075(2) Uani 1 1 d . . .
H9A H 0.4858 0.3210 0.9216 0.090 Uiso 1 1 calc R . .
H9B H 0.4957 0.4538 0.9363 0.090 Uiso 1 1 calc R . .
C10 C 0.5629(5) 0.3531(10) 0.9747(5) 0.101(3) Uani 1 1 d . . .
H10A H 0.5825 0.2819 0.9616 0.151 Uiso 1 1 calc R . .
H10B H 0.5444 0.3437 1.0194 0.151 Uiso 1 1 calc R . .
H10C H 0.5921 0.4147 0.9767 0.151 Uiso 1 1 calc R . .
C11 C 0.5543(5) -0.0109(10) 0.5621(6) 0.116(4) Uani 1 1 d . . .
H11A H 0.5121 -0.0078 0.5736 0.173 Uiso 1 1 calc R . .
H11B H 0.5638 -0.0864 0.5438 0.173 Uiso 1 1 calc R . .
H11C H 0.5632 0.0474 0.5280 0.173 Uiso 1 1 calc R . .
C12 C 0.5913(4) 0.0110(8) 0.6263(5) 0.073(2) Uani 1 1 d . . .
C13 C 0.6359(4) 0.0946(8) 0.6272(5) 0.073(2) Uani 1 1 d . . .
H13 H 0.6438 0.1376 0.5874 0.087 Uiso 1 1 calc R . .
C14 C 0.6698(4) 0.1153(8) 0.6886(5) 0.073(2) Uani 1 1 d . . .
H14 H 0.6994 0.1726 0.6880 0.088 Uiso 1 1 calc R . .
C15 C 0.6604(4) 0.0533(9) 0.7496(5) 0.082(3) Uani 1 1 d . . .
C16 C 0.6131(6) -0.0285(9) 0.7484(6) 0.094(3) Uani 1 1 d . . .
H16 H 0.6039 -0.0691 0.7888 0.112 Uiso 1 1 calc R . .
C17 C 0.5794(4) -0.0509(7) 0.6881(6) 0.083(3) Uani 1 1 d . . .
H17 H 0.5491 -0.1069 0.6889 0.099 Uiso 1 1 calc R . .
C18 C 0.6976(7) 0.1553(14) 0.8537(11) 0.234(12) Uani 1 1 d D . .
H18A H 0.7164 0.1313 0.8962 0.351 Uiso 1 1 calc R . .
H18B H 0.6563 0.1764 0.8626 0.351 Uiso 1 1 calc R . .
H18C H 0.7188 0.2211 0.8350 0.351 Uiso 1 1 calc R . .
C19 C 0.6992(7) 0.0678(14) 0.8081(7) 0.165(7) Uani 1 1 d D . .
H19 H 0.6722 0.0210 0.8372 0.198 Uiso 1 1 calc R . .
C20 C 0.7473(5) -0.0155(9) 0.8169(6) 0.113(4) Uani 1 1 d D . .
H20A H 0.7305 -0.0912 0.8252 0.169 Uiso 1 1 calc R . .
H20B H 0.7719 0.0069 0.8557 0.169 Uiso 1 1 calc R . .
H20C H 0.7716 -0.0175 0.7757 0.169 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.403(2) . ?
Ru1 S1 2.4163(19) 4_656 ?
Ru1 N2 2.113(7) . ?
Ru1 C12 2.256(8) . ?
Ru1 C13 2.223(8) . ?
Ru1 C14 2.177(8) . ?
Ru1 C15 2.208(8) . ?
Ru1 C16 2.144(8) . ?
Ru1 C17 2.190(8) . ?
S1 Ru1 2.4163(19) 4_656 ?
S1 C8 1.776(8) . ?
P1 F5 1.486(11) . ?
P1 F1 1.480(9) . ?
P1 F4 1.547(7) . ?
P1 F2 1.486(8) . ?
P1 F6 1.540(9) . ?
P1 F3 1.531(7) . ?
N1 H1 0.8600 . ?
N1 N2 1.327(9) . ?
N1 C7 1.336(10) . ?
N2 C8 1.341(10) . ?
N3 H3 0.8600 . ?
N3 C8 1.307(9) . ?
N3 C9 1.447(10) . ?
C1 H1A 0.9300 . ?
C1 C2 1.352(12) . ?
C1 C6 1.369(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(15) . ?
C3 H3A 0.9300 . ?
C3 C4 1.348(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.438(12) . ?
C6 C7 1.434(11) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.487(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.506(13) . ?
C12 C13 1.376(11) . ?
C12 C17 1.413(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.423(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(13) . ?
C15 C16 1.408(14) . ?
C15 C19 1.427(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(14) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C19 1.336(13) . ?
C19 H19 0.9800 . ?
C19 C20 1.442(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
S1 Ru1 S1 81.84(7) . 4_656 ?
N2 Ru1 S1 66.6(2) . . ?
N2 Ru1 S1 88.44(17) . 4_656 ?
N2 Ru1 C12 145.0(3) . . ?
N2 Ru1 C13 114.1(3) . . ?
N2 Ru1 C14 98.3(3) . . ?
N2 Ru1 C15 107.2(3) . . ?
N2 Ru1 C16 137.4(4) . . ?
N2 Ru1 C17 175.0(3) . . ?
C12 Ru1 S1 147.2(2) . . ?
C12 Ru1 S1 89.5(2) . 4_656 ?
C13 Ru1 S1 110.0(2) . 4_656 ?
C13 Ru1 S1 168.0(2) . . ?
C13 Ru1 C12 35.8(3) . . ?
C14 Ru1 S1 130.8(2) . . ?
C14 Ru1 S1 146.6(3) . 4_656 ?
C14 Ru1 C12 66.4(3) . . ?
C14 Ru1 C13 37.7(3) . . ?
C14 Ru1 C15 37.0(3) . . ?
C14 Ru1 C17 78.6(3) . . ?
C15 Ru1 S1 163.9(3) . 4_656 ?
C15 Ru1 S1 100.4(3) . . ?
C15 Ru1 C12 80.0(3) . . ?
C15 Ru1 C13 67.7(3) . . ?
C16 Ru1 S1 126.6(4) . 4_656 ?
C16 Ru1 S1 92.7(3) . . ?
C16 Ru1 C12 67.4(4) . . ?
C16 Ru1 C13 79.0(4) . . ?
C16 Ru1 C14 66.6(4) . . ?
C16 Ru1 C15 37.7(4) . . ?
C16 Ru1 C17 37.8(4) . . ?
C17 Ru1 S1 96.3(3) . 4_656 ?
C17 Ru1 S1 112.4(3) . . ?
C17 Ru1 C12 37.0(3) . . ?
C17 Ru1 C13 65.7(3) . . ?
C17 Ru1 C15 68.0(4) . . ?
Ru1 S1 Ru1 95.53(7) . 4_656 ?
C8 S1 Ru1 110.1(2) . 4_656 ?
C8 S1 Ru1 82.4(3) . . ?
F5 P1 F4 94.2(7) . . ?
F5 P1 F2 92.4(9) . . ?
F5 P1 F6 82.9(8) . . ?
F5 P1 F3 90.3(7) . . ?
F1 P1 F5 173.0(10) . . ?
F1 P1 F4 88.4(5) . . ?
F1 P1 F2 94.1(9) . . ?
F1 P1 F6 90.7(9) . . ?
F1 P1 F3 87.1(6) . . ?
F2 P1 F4 90.0(4) . . ?
F2 P1 F6 174.9(9) . . ?
F2 P1 F3 89.9(5) . . ?
F6 P1 F4 88.2(5) . . ?
F3 P1 F4 175.5(6) . . ?
F3 P1 F6 92.2(6) . . ?
N2 N1 H1 122.8 . . ?
N2 N1 C7 114.4(8) . . ?
C7 N1 H1 122.8 . . ?
N1 N2 Ru1 139.6(6) . . ?
N1 N2 C8 114.4(7) . . ?
C8 N2 Ru1 105.7(5) . . ?
C8 N3 H3 118.0 . . ?
C8 N3 C9 124.0(7) . . ?
C9 N3 H3 118.0 . . ?
C2 C1 H1A 119.4 . . ?
C2 C1 C6 121.2(9) . . ?
C6 C1 H1A 119.4 . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.2(11) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 118.9(11) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(11) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(10) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 117.3(8) . . ?
C1 C6 C7 118.2(8) . . ?
C7 C6 C5 124.5(8) . . ?
N1 C7 C6 120.4(9) . . ?
N1 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N2 C8 S1 105.3(5) . . ?
N3 C8 S1 124.0(6) . . ?
N3 C8 N2 130.7(7) . . ?
N3 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
N3 C9 C10 112.4(7) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C11 C12 Ru1 130.1(7) . . ?
C13 C12 Ru1 70.8(5) . . ?
C13 C12 C11 121.2(9) . . ?
C13 C12 C17 118.3(9) . . ?
C17 C12 Ru1 69.0(5) . . ?
C17 C12 C11 120.5(9) . . ?
Ru1 C13 H13 129.8 . . ?
C12 C13 Ru1 73.4(5) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(9) . . ?
C14 C13 Ru1 69.4(5) . . ?
C14 C13 H13 119.8 . . ?
Ru1 C14 H14 128.0 . . ?
C13 C14 Ru1 72.9(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 Ru1 72.7(5) . . ?
C15 C14 C13 122.6(9) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 Ru1 70.3(5) . . ?
C14 C15 C16 116.0(9) . . ?
C14 C15 C19 121.2(13) . . ?
C16 C15 Ru1 68.7(5) . . ?
C16 C15 C19 122.6(13) . . ?
C19 C15 Ru1 134.6(7) . . ?
Ru1 C16 H16 126.5 . . ?
C15 C16 Ru1 73.6(5) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 Ru1 72.9(5) . . ?
C17 C16 C15 122.1(9) . . ?
C17 C16 H16 118.9 . . ?
Ru1 C17 H17 129.3 . . ?
C12 C17 Ru1 74.0(5) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 Ru1 69.3(5) . . ?
C16 C17 C12 120.4(9) . . ?
C16 C17 H17 119.8 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C15 C19 H19 91.2 . . ?
C15 C19 C20 117.4(10) . . ?
C18 C19 C15 126.2(10) . . ?
C18 C19 H19 91.2 . . ?
C18 C19 C20 116.3(11) . . ?
C20 C19 H19 91.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Ru1 S1 C8 N2 0.7(5) . . . . ?
Ru1 S1 C8 N2 -92.4(5) 4_656 . . . ?
Ru1 S1 C8 N3 90.0(7) 4_656 . . . ?
Ru1 S1 C8 N3 -176.9(7) . . . . ?
Ru1 N2 C8 S1 -0.9(5) . . . . ?
Ru1 N2 C8 N3 176.5(7) . . . . ?
Ru1 C12 C13 C14 53.2(7) . . . . ?
Ru1 C12 C17 C16 -53.5(7) . . . . ?
Ru1 C13 C14 C15 55.5(7) . . . . ?
Ru1 C14 C15 C16 52.8(7) . . . . ?
Ru1 C14 C15 C19 -130.9(9) . . . . ?
Ru1 C15 C16 C17 56.9(7) . . . . ?
Ru1 C15 C19 C18 -14(3) . . . . ?
Ru1 C15 C19 C20 170.6(11) . . . . ?
Ru1 C16 C17 C12 55.7(7) . . . . ?
S1 Ru1 S1 Ru1 17.22(9) 4_656 . . 4_656 ?
S1 Ru1 S1 C8 -92.3(2) 4_656 . . . ?
S1 Ru1 N2 N1 -103.6(8) 4_656 . . . ?
S1 Ru1 N2 N1 174.6(8) . . . . ?
S1 Ru1 N2 C8 0.7(4) . . . . ?
S1 Ru1 N2 C8 82.5(5) 4_656 . . . ?
S1 Ru1 C12 C11 85.7(10) . . . . ?
S1 Ru1 C12 C11 11.7(9) 4_656 . . . ?
S1 Ru1 C12 C13 -159.3(4) . . . . ?
S1 Ru1 C12 C13 126.7(5) 4_656 . . . ?
S1 Ru1 C12 C17 -101.1(6) 4_656 . . . ?
S1 Ru1 C12 C17 -27.0(8) . . . . ?
S1 Ru1 C13 C12 -58.6(6) 4_656 . . . ?
S1 Ru1 C13 C12 113.0(11) . . . . ?
S1 Ru1 C13 C14 -19.5(15) . . . . ?
S1 Ru1 C13 C14 168.9(5) 4_656 . . . ?
S1 Ru1 C14 C13 174.7(4) . . . . ?
S1 Ru1 C14 C13 -19.1(8) 4_656 . . . ?
S1 Ru1 C14 C15 -152.5(5) 4_656 . . . ?
S1 Ru1 C14 C15 41.4(7) . . . . ?
S1 Ru1 C15 C14 -149.4(5) . . . . ?
S1 Ru1 C15 C14 113.9(10) 4_656 . . . ?
S1 Ru1 C15 C16 -15.9(14) 4_656 . . . ?
S1 Ru1 C15 C16 80.8(6) . . . . ?
S1 Ru1 C15 C19 -131.3(14) 4_656 . . . ?
S1 Ru1 C15 C19 -34.6(16) . . . . ?
S1 Ru1 C16 C15 174.6(5) 4_656 . . . ?
S1 Ru1 C16 C15 -103.6(6) . . . . ?
S1 Ru1 C16 C17 124.3(6) . . . . ?
S1 Ru1 C16 C17 42.4(7) 4_656 . . . ?
S1 Ru1 C17 C12 164.6(5) . . . . ?
S1 Ru1 C17 C12 80.8(5) 4_656 . . . ?
S1 Ru1 C17 C16 -63.3(6) . . . . ?
S1 Ru1 C17 C16 -147.0(6) 4_656 . . . ?
N1 N2 C8 S1 -176.6(5) . . . . ?
N1 N2 C8 N3 0.8(12) . . . . ?
N2 Ru1 S1 Ru1 109.06(19) . . . 4_656 ?
N2 Ru1 S1 C8 -0.5(3) . . . . ?
N2 Ru1 C12 C11 -74.9(11) . . . . ?
N2 Ru1 C12 C13 40.1(8) . . . . ?
N2 Ru1 C12 C17 172.3(5) . . . . ?
N2 Ru1 C13 C12 -156.2(5) . . . . ?
N2 Ru1 C13 C14 71.4(6) . . . . ?
N2 Ru1 C14 C13 -119.1(5) . . . . ?
N2 Ru1 C14 C15 107.6(6) . . . . ?
N2 Ru1 C15 C14 -80.9(6) . . . . ?
N2 Ru1 C15 C16 149.3(6) . . . . ?
N2 Ru1 C15 C19 34.0(16) . . . . ?
N2 Ru1 C16 C15 -46.1(8) . . . . ?
N2 Ru1 C16 C17 -178.2(5) . . . . ?
N2 Ru1 C17 C12 -118(4) . . . . ?
N2 Ru1 C17 C16 15(4) . . . . ?
N2 N1 C7 C6 -179.0(7) . . . . ?
C1 C2 C3 C4 0.2(16) . . . . ?
C1 C6 C7 N1 174.9(7) . . . . ?
C2 C1 C6 C5 -0.5(12) . . . . ?
C2 C1 C6 C7 180.0(8) . . . . ?
C2 C3 C4 C5 0.4(17) . . . . ?
C3 C4 C5 C6 -1.0(16) . . . . ?
C4 C5 C6 C1 1.0(13) . . . . ?
C4 C5 C6 C7 -179.5(8) . . . . ?
C5 C6 C7 N1 -4.6(12) . . . . ?
C6 C1 C2 C3 -0.1(15) . . . . ?
C7 N1 N2 Ru1 8.0(11) . . . . ?
C7 N1 N2 C8 -178.4(7) . . . . ?
C8 N3 C9 C10 86.2(10) . . . . ?
C9 N3 C8 S1 4.6(11) . . . . ?
C9 N3 C8 N2 -172.4(8) . . . . ?
C11 C12 C13 Ru1 125.9(8) . . . . ?
C11 C12 C13 C14 179.1(8) . . . . ?
C11 C12 C17 Ru1 -125.1(8) . . . . ?
C11 C12 C17 C16 -178.6(8) . . . . ?
C12 Ru1 S1 Ru1 -59.0(4) . . . 4_656 ?
C12 Ru1 S1 C8 -168.6(5) . . . . ?
C12 Ru1 N2 N1 -16.6(11) . . . . ?
C12 Ru1 N2 C8 169.4(5) . . . . ?
C12 Ru1 C13 C14 -132.5(9) . . . . ?
C12 Ru1 C14 C13 28.1(5) . . . . ?
C12 Ru1 C14 C15 -105.3(7) . . . . ?
C12 Ru1 C15 C14 63.9(6) . . . . ?
C12 Ru1 C15 C16 -65.9(6) . . . . ?
C12 Ru1 C15 C19 178.7(16) . . . . ?
C12 Ru1 C16 C15 103.2(6) . . . . ?
C12 Ru1 C16 C17 -28.9(5) . . . . ?
C12 Ru1 C17 C16 132.2(8) . . . . ?
C12 C13 C14 Ru1 -55.0(7) . . . . ?
C12 C13 C14 C15 0.5(13) . . . . ?
C13 Ru1 S1 Ru1 -154.8(11) . . . 4_656 ?
C13 Ru1 S1 C8 95.6(12) . . . . ?
C13 Ru1 N2 N1 7.7(9) . . . . ?
C13 Ru1 N2 C8 -166.2(5) . . . . ?
C13 Ru1 C12 C11 -115.0(12) . . . . ?
C13 Ru1 C12 C17 132.2(9) . . . . ?
C13 Ru1 C14 C15 -133.4(9) . . . . ?
C13 Ru1 C15 C14 28.7(5) . . . . ?
C13 Ru1 C15 C16 -101.1(7) . . . . ?
C13 Ru1 C15 C19 143.6(17) . . . . ?
C13 Ru1 C16 C15 67.7(6) . . . . ?
C13 Ru1 C16 C17 -64.4(6) . . . . ?
C13 Ru1 C17 C12 -28.4(5) . . . . ?
C13 Ru1 C17 C16 103.8(6) . . . . ?
C13 C12 C17 Ru1 52.6(7) . . . . ?
C13 C12 C17 C16 -1.0(12) . . . . ?
C13 C14 C15 Ru1 -55.6(7) . . . . ?
C13 C14 C15 C16 -2.8(12) . . . . ?
C13 C14 C15 C19 173.5(8) . . . . ?
C14 Ru1 S1 Ru1 -170.4(3) . . . 4_656 ?
C14 Ru1 S1 C8 80.0(4) . . . . ?
C14 Ru1 N2 N1 43.6(8) . . . . ?
C14 Ru1 N2 C8 -130.3(5) . . . . ?
C14 Ru1 C12 C11 -144.5(10) . . . . ?
C14 Ru1 C12 C13 -29.5(6) . . . . ?
C14 Ru1 C12 C17 102.7(6) . . . . ?
C14 Ru1 C13 C12 132.5(9) . . . . ?
C14 Ru1 C15 C16 -129.8(9) . . . . ?
C14 Ru1 C15 C19 114.9(18) . . . . ?
C14 Ru1 C16 C15 30.2(6) . . . . ?
C14 Ru1 C16 C17 -101.9(6) . . . . ?
C14 Ru1 C17 C12 -65.8(6) . . . . ?
C14 Ru1 C17 C16 66.4(6) . . . . ?
C14 C15 C16 Ru1 -53.6(7) . . . . ?
C14 C15 C16 C17 3.3(12) . . . . ?
C14 C15 C19 C18 79(2) . . . . ?
C14 C15 C19 C20 -96.8(17) . . . . ?
C15 Ru1 S1 Ru1 -146.6(3) . . . 4_656 ?
C15 Ru1 S1 C8 103.8(4) . . . . ?
C15 Ru1 N2 N1 80.5(9) . . . . ?
C15 Ru1 N2 C8 -93.5(5) . . . . ?
C15 Ru1 C12 C11 179.4(10) . . . . ?
C15 Ru1 C12 C13 -65.6(6) . . . . ?
C15 Ru1 C12 C17 66.6(6) . . . . ?
C15 Ru1 C13 C12 104.3(7) . . . . ?
C15 Ru1 C13 C14 -28.2(6) . . . . ?
C15 Ru1 C14 C13 133.4(9) . . . . ?
C15 Ru1 C16 C17 -132.1(9) . . . . ?
C15 Ru1 C17 C12 -102.9(6) . . . . ?
C15 Ru1 C17 C16 29.3(6) . . . . ?
C15 C16 C17 Ru1 -57.2(7) . . . . ?
C15 C16 C17 C12 -1.5(13) . . . . ?
C16 Ru1 S1 Ru1 -109.4(4) . . . 4_656 ?
C16 Ru1 S1 C8 141.0(5) . . . . ?
C16 Ru1 N2 N1 107.9(9) . . . . ?
C16 Ru1 N2 C8 -66.0(7) . . . . ?
C16 Ru1 C12 C11 142.2(11) . . . . ?
C16 Ru1 C12 C13 -102.8(7) . . . . ?
C16 Ru1 C12 C17 29.4(6) . . . . ?
C16 Ru1 C13 C12 66.6(7) . . . . ?
C16 Ru1 C13 C14 -65.9(6) . . . . ?
C16 Ru1 C14 C13 102.6(7) . . . . ?
C16 Ru1 C14 C15 -30.8(6) . . . . ?
C16 Ru1 C15 C14 129.8(9) . . . . ?
C16 Ru1 C15 C19 -115.3(18) . . . . ?
C16 Ru1 C17 C12 -132.2(8) . . . . ?
C16 C15 C19 C18 -105(2) . . . . ?
C16 C15 C19 C20 79.2(18) . . . . ?
C17 Ru1 S1 Ru1 -76.2(3) . . . 4_656 ?
C17 Ru1 S1 C8 174.2(4) . . . . ?
C17 Ru1 N2 N1 95(4) . . . . ?
C17 Ru1 N2 C8 -79(4) . . . . ?
C17 Ru1 C12 C11 112.8(12) . . . . ?
C17 Ru1 C12 C13 -132.2(9) . . . . ?
C17 Ru1 C13 C12 29.3(6) . . . . ?
C17 Ru1 C13 C14 -103.2(6) . . . . ?
C17 Ru1 C14 C13 64.9(6) . . . . ?
C17 Ru1 C14 C15 -68.5(6) . . . . ?
C17 Ru1 C15 C14 100.5(6) . . . . ?
C17 Ru1 C15 C16 -29.3(6) . . . . ?
C17 Ru1 C15 C19 -144.7(17) . . . . ?
C17 Ru1 C16 C15 132.1(9) . . . . ?
C17 C12 C13 Ru1 -51.7(7) . . . . ?
C17 C12 C13 C14 1.4(12) . . . . ?
C19 C15 C16 Ru1 130.2(9) . . . . ?
C19 C15 C16 C17 -172.9(9) . . . . ?
