# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_exp_2130
_database_code_depnum_ccdc_archive 'CCDC 1535510'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2016-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H24 Cl2 N2 Ru'
_chemical_formula_sum            'C20 H24 Cl2 N2 Ru'
_chemical_formula_weight         464.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H30Ru2N2
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2597(3)
_cell_length_b                   10.9580(5)
_cell_length_c                   12.6335(6)
_cell_angle_alpha                66.777(5)
_cell_angle_beta                 75.242(4)
_cell_angle_gamma                70.583(4)
_cell_volume                     980.91(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0710
_cell_measurement_theta_min      3.1650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98609
_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            'clear light orange'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.733
_diffrn_reflns_theta_min         2.786
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.2303  -77.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.2303  161.0000 -135.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553  -99.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega  -41.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    9.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553   57.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8553   19.0000 -120.0000 109
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0057416000
_diffrn_orient_matrix_UB_12      0.0097547000
_diffrn_orient_matrix_UB_13      0.0532375000
_diffrn_orient_matrix_UB_21      0.0095563000
_diffrn_orient_matrix_UB_22      -0.0714544000
_diffrn_orient_matrix_UB_23      0.0300133000
_diffrn_orient_matrix_UB_31      0.0913160000
_diffrn_orient_matrix_UB_32      -0.0110987000
_diffrn_orient_matrix_UB_33      -0.0086652000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5722
_reflns_number_total             6415
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+0.2147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H4), C5(H5), C13(H6), C14(H9), N1(H13), C6(H20)
2.b Secondary CH2 refined with riding coordinates:
 C3(H21A,H21B), C2(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H8), C19(H12), C8(H15), C10(H16), C11(H17), C18(H19), C9(H22), C17(H23)
2.d Idealised Me refined as rotating group:
 C1(H18A,H18B,H18C), C4(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.44873(2) 0.03389(2) 0.75372(2) 0.02671(4) Uani 1 1 d . . . . .
Cl3 Cl 0.34324(6) -0.07533(5) 0.66091(4) 0.03784(10) Uani 1 1 d . . . . .
N4 N 0.6926(2) -0.09285(17) 0.69785(15) 0.0386(4) Uani 1 1 d . . . . .
H4 H 0.6646 -0.1272 0.6457 0.046 Uiso 1 1 calc R . . . .
C5 C 0.4270(2) 0.19698(18) 0.58122(14) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.5089 0.1733 0.5166 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2404(2) 0.16407(19) 0.84138(15) 0.0319(4) Uani 1 1 d . . . . .
H6 H 0.2123 0.1205 0.9256 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2426(2) 0.25246(18) 0.56216(15) 0.0288(3) Uani 1 1 d . . . . .
C8 C -0.0590(2) 0.2732(2) 0.63984(18) 0.0390(4) Uani 1 1 d . . . . .
H8 H -0.1459 0.2547 0.7026 0.047 Uiso 1 1 calc R . . . .
C9 C 0.1660(2) 0.12929(19) 0.77292(15) 0.0307(3) Uani 1 1 d . . . . .
H9 H 0.0954 0.0640 0.8173 0.037 Uiso 1 1 calc R . . . .
C10 C 0.1139(2) 0.22288(18) 0.65723(16) 0.0307(3) Uani 1 1 d . . . . .
C11 C 0.2706(2) 0.30180(19) 0.80426(16) 0.0319(4) Uani 1 1 d . . . . .
C12 C 0.1977(2) 0.33043(19) 0.45168(16) 0.0338(4) Uani 1 1 d . . . . .
H12 H 0.2839 0.3494 0.3885 0.041 Uiso 1 1 calc R . . . .
N13 N 0.4499(2) -0.15431(17) 0.90107(14) 0.0395(4) Uani 1 1 d . . . . .
H13 H 0.4894 -0.1417 0.9620 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3928(2) 0.34002(18) 0.70716(15) 0.0306(3) Uani 1 1 d . . . . .
C15 C 0.4225(3) 0.4693(2) 0.67197(19) 0.0401(4) Uani 1 1 d . . . . .
H15 H 0.5039 0.4955 0.6073 0.048 Uiso 1 1 calc R . . . .
C16 C 0.2124(3) 0.5203(2) 0.8284(2) 0.0503(5) Uani 1 1 d . . . . .
H16 H 0.1524 0.5804 0.8692 0.060 Uiso 1 1 calc R . . . .
C17 C 0.1808(3) 0.3927(2) 0.86480(19) 0.0423(4) Uani 1 1 d . . . . .
H17 H 0.0996 0.3673 0.9298 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2878(3) -0.1972(3) 0.9566(2) 0.0545(6) Uani 1 1 d . . . . .
H18A H 0.2066 -0.1289 0.9872 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.3126 -0.2836 1.0188 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.2391 -0.2070 0.9000 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.0251(3) 0.3801(2) 0.43510(18) 0.0401(4) Uani 1 1 d . . . . .
H19 H -0.0048 0.4327 0.3611 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4942(2) 0.23811(18) 0.64808(15) 0.0288(3) Uani 1 1 d . . . . .
H20 H 0.6170 0.2372 0.6231 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7441(3) -0.2162(2) 0.7996(2) 0.0500(5) Uani 1 1 d . . . . .
H21A H 0.7972 -0.1939 0.8475 0.060 Uiso 1 1 calc R . . . .
H21B H 0.8288 -0.2881 0.7734 0.060 Uiso 1 1 calc R . . . .
C22 C 0.3323(3) 0.5590(2) 0.7321(2) 0.0491(5) Uani 1 1 d . . . . .
H22 H 0.3526 0.6452 0.7077 0.059 Uiso 1 1 calc R . . . .
C23 C -0.1019(3) 0.3509(2) 0.5291(2) 0.0434(5) Uani 1 1 d . . . . .
H23 H -0.2178 0.3838 0.5180 0.052 Uiso 1 1 calc R . . . .
C24 C 0.5877(3) -0.2668(2) 0.8705(2) 0.0524(6) Uani 1 1 d . . . . .
H24A H 0.5444 -0.3012 0.8263 0.063 Uiso 1 1 calc R . . . .
H24B H 0.6206 -0.3418 0.9411 0.063 Uiso 1 1 calc R . . . .
C25 C 0.8415(3) -0.0350(3) 0.6318(2) 0.0522(6) Uani 1 1 d . . . . .
H25A H 0.8089 0.0367 0.5607 0.078 Uiso 1 1 calc GR . . . .
H25B H 0.9371 -0.1062 0.6141 0.078 Uiso 1 1 calc GR . . . .
H25C H 0.8750 0.0022 0.6777 0.078 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.62505(6) 0.06426(5) 0.86404(4) 0.03641(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl3 2.4263(4) . ?
Ru1 N4 2.1615(16) . ?
Ru1 C5 2.2113(17) . ?
Ru1 C6 2.2058(18) . ?
Ru1 C9 2.2121(17) . ?
Ru1 N13 2.1649(16) . ?
Ru1 C20 2.2087(17) . ?
Ru1 Cl1 2.4282(4) . ?
N4 C21 1.479(3) . ?
N4 C25 1.480(3) . ?
C5 C7 1.485(2) . ?
C5 C20 1.389(2) . ?
C6 C9 1.399(2) . ?
C6 C11 1.481(3) . ?
C7 C10 1.396(2) . ?
C7 C12 1.389(2) . ?
C8 C10 1.390(2) . ?
C8 C23 1.386(3) . ?
C9 C10 1.489(2) . ?
C11 C14 1.394(3) . ?
C11 C17 1.395(3) . ?
C12 C19 1.385(3) . ?
N13 C18 1.478(3) . ?
N13 C24 1.477(3) . ?
C14 C15 1.394(2) . ?
C14 C20 1.491(2) . ?
C15 C22 1.383(3) . ?
C16 C17 1.382(3) . ?
C16 C22 1.378(3) . ?
C19 C23 1.379(3) . ?
C21 C24 1.508(3) . ?

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
Cl3 Ru1 Cl1 159.911(18) . . ?
N4 Ru1 Cl3 80.49(4) . . ?
N4 Ru1 C5 94.98(6) . . ?
N4 Ru1 C6 164.98(6) . . ?
N4 Ru1 C9 157.81(6) . . ?
N4 Ru1 N13 81.49(7) . . ?
N4 Ru1 C20 98.78(7) . . ?
N4 Ru1 Cl1 83.05(4) . . ?
C5 Ru1 Cl3 80.72(4) . . ?
C5 Ru1 C9 79.80(6) . . ?
C5 Ru1 Cl1 112.26(4) . . ?
C6 Ru1 Cl3 113.67(5) . . ?
C6 Ru1 C5 92.39(7) . . ?
C6 Ru1 C9 36.92(6) . . ?
C6 Ru1 C20 79.56(7) . . ?
C6 Ru1 Cl1 82.05(5) . . ?
C9 Ru1 Cl3 77.39(5) . . ?
C9 Ru1 Cl1 118.95(5) . . ?
N13 Ru1 Cl3 84.22(4) . . ?
N13 Ru1 C5 164.90(6) . . ?
N13 Ru1 C6 94.56(7) . . ?
N13 Ru1 C9 97.92(7) . . ?
N13 Ru1 C20 158.32(6) . . ?
N13 Ru1 Cl1 82.02(4) . . ?
C20 Ru1 Cl3 117.32(4) . . ?
C20 Ru1 C5 36.64(6) . . ?
C20 Ru1 C9 89.85(6) . . ?
C20 Ru1 Cl1 76.52(4) . . ?
C21 N4 Ru1 107.87(13) . . ?
C21 N4 C25 111.19(17) . . ?
C25 N4 Ru1 121.53(13) . . ?
C7 C5 Ru1 109.72(11) . . ?
C20 C5 Ru1 71.58(10) . . ?
C20 C5 C7 122.00(15) . . ?
C9 C6 Ru1 71.78(10) . . ?
C9 C6 C11 121.71(16) . . ?
C11 C6 Ru1 110.23(12) . . ?
C10 C7 C5 118.85(15) . . ?
C12 C7 C5 120.99(16) . . ?
C12 C7 C10 120.15(16) . . ?
C23 C8 C10 120.05(19) . . ?
C6 C9 Ru1 71.30(10) . . ?
C6 C9 C10 124.37(16) . . ?
C10 C9 Ru1 109.79(11) . . ?
C7 C10 C9 119.06(15) . . ?
C8 C10 C7 119.17(17) . . ?
C8 C10 C9 121.59(17) . . ?
C14 C11 C6 118.80(16) . . ?
C14 C11 C17 119.77(18) . . ?
C17 C11 C6 121.43(17) . . ?
C19 C12 C7 120.31(18) . . ?
C18 N13 Ru1 120.62(14) . . ?
C24 N13 Ru1 108.19(13) . . ?
C24 N13 C18 110.91(18) . . ?
C11 C14 C20 118.70(15) . . ?
C15 C14 C11 119.13(18) . . ?
C15 C14 C20 122.08(17) . . ?
C22 C15 C14 120.7(2) . . ?
C22 C16 C17 120.4(2) . . ?
C16 C17 C11 120.1(2) . . ?
C23 C19 C12 119.52(18) . . ?
C5 C20 Ru1 71.78(10) . . ?
C5 C20 C14 124.71(15) . . ?
C14 C20 Ru1 110.10(11) . . ?
N4 C21 C24 110.16(17) . . ?
C16 C22 C15 119.9(2) . . ?
C19 C23 C8 120.80(18) . . ?
N13 C24 C21 110.45(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_xy_283_2_thf_0m
_database_code_depnum_ccdc_archive 'CCDC 1535543'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H65 N4 Ru4, C20 H40 K O8, 2(C4 H8 O)'
_chemical_formula_sum            'C100 H121 K N4 O10 Ru4'
_chemical_formula_weight         1982.38
_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'
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'
K K 0.2009 0.2494 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3201(4)
_cell_length_b                   15.1082(7)
_cell_length_c                   17.7752(9)
_cell_angle_alpha                110.2733(15)
_cell_angle_beta                 96.1280(15)
_cell_angle_gamma                106.3224(15)
_cell_volume                     2194.55(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12541
_cell_measurement_temperature    101
_cell_measurement_theta_max      29.3560
_cell_measurement_theta_min      1.7568
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear brownish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87809
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.316
_diffrn_ambient_temperature      101.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8129
_reflns_number_total             8951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+3.9135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C46A)=Sof(H46C)=Sof(H46D)=1-FVAR(1)
 Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(C45A)=Sof(H45C)=Sof(H45D)=1-FVAR(2)
 Sof(C45)=Sof(H45A)=Sof(H45B)=FVAR(2)
 Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(3)
 Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(3)
 Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(4)
 Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(4)
 Sof(O2A)=1-FVAR(5)
 Sof(O2)=FVAR(5)
 Sof(O1A)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(6)
 Sof(O1)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=FVAR(6)
3.a Ternary CH refined with riding coordinates:
 C6(H6), C13(H13), C5(H5), C14(H14), C22(H22), C2(H2), C3(H3), C29(H29),
 C21(H21), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C42(H42A,H42B), C38(H38A,H38B), C39(H39A,H39B), C48(H48A,
 H48B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C46(H46A,H46B),
 C43(H43A,H43B), C45(H45A,H45B), C44(H44A,H44B), C46A(H46C,H46D), C45A(H45C,
 H45D), C44A(H44C,H44D), C43A(H43C,H43D), C47A(H47C,H47D), C50A(H50C,H50D),
 C49A(H49C,H49D), C48A(H48C,H48D)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C24(H24), C8(H8), C27(H27), C11(H11), C19(H19), C18(H18), C25(H25),
 C35(H35), C10(H10), C32(H32), C17(H17), C9(H9), C26(H26), C34(H34), C33(H33)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.45404(2) 0.51195(2) 0.40297(2) 0.01211(5) Uani 1 1 d . . . . .
Ru2 Ru 0.60751(2) 0.63436(2) 0.33637(2) 0.01608(5) Uani 1 1 d . . . . .
C36 C 0.7346(3) 0.79231(19) 0.27300(14) 0.0249(5) Uani 1 1 d . . . . .
N1 N 0.5644(2) 0.66854(14) 0.45926(11) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.6790(2) 0.53566(15) 0.38433(12) 0.0192(4) Uani 1 1 d . . . . .
C20 C 0.1819(2) 0.47002(16) 0.27254(13) 0.0164(4) Uani 1 1 d . . . . .
C12 C 0.1970(2) 0.31412(16) 0.36294(12) 0.0155(4) Uani 1 1 d . . . . .
C6 C 0.2274(2) 0.49381(16) 0.42486(13) 0.0158(4) Uani 1 1 d . . . . .
H6 H 0.2214 0.5421 0.4786 0.019 Uiso 1 1 calc R . . . .
C13 C 0.3540(2) 0.35053(16) 0.34871(13) 0.0153(4) Uani 1 1 d . . . . .
H13 H 0.4235 0.3133 0.3568 0.018 Uiso 1 1 calc R . . . .
C23 C 0.4040(3) 0.65368(16) 0.20241(13) 0.0173(4) Uani 1 1 d . . . . .
C15 C 0.2435(2) 0.39609(16) 0.23479(13) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.1338(2) 0.38670(17) 0.40178(13) 0.0166(4) Uani 1 1 d . . . . .
C28 C 0.4548(2) 0.57657(17) 0.15906(13) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.2480(2) 0.53234(16) 0.36189(13) 0.0166(4) Uani 1 1 d . . . . .
H5 H 0.2550 0.6041 0.3791 0.020 Uiso 1 1 calc R . . . .
C14 C 0.3734(2) 0.38956(16) 0.28638(13) 0.0153(4) Uani 1 1 d . . . . .
H14 H 0.4560 0.3756 0.2575 0.018 Uiso 1 1 calc R . . . .
C22 C 0.4687(3) 0.70416(16) 0.29285(14) 0.0189(4) Uani 1 1 d . . . . .
H22 H 0.3942 0.7219 0.3267 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7221(3) 0.70198(19) 0.46973(14) 0.0268(5) Uani 1 1 d . . . . .
H2 H 0.7858 0.7747 0.4987 0.032 Uiso 1 1 calc R . . . .
C16 C 0.1927(3) 0.33884(18) 0.15023(14) 0.0211(5) Uani 1 1 d . . . . .
H16 H 0.2318 0.2869 0.1248 0.025 Uiso 1 1 calc R . . . .
C24 C 0.2937(3) 0.67738(18) 0.16124(15) 0.0225(5) Uani 1 1 d . . . . .
H24 H 0.2588 0.7297 0.1909 0.027 Uiso 1 1 calc R . . . .
C8 C -0.0113(3) 0.35675(19) 0.41812(14) 0.0216(5) Uani 1 1 d . . . . .
H8 H -0.0542 0.4059 0.4451 0.026 Uiso 1 1 calc R . . . .
C3 C 0.7832(3) 0.6306(2) 0.42913(15) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.8941 0.6484 0.4270 0.031 Uiso 1 1 calc R . . . .
C27 C 0.3945(3) 0.52359(18) 0.07456(14) 0.0215(5) Uani 1 1 d . . . . .
H27 H 0.4278 0.4704 0.0449 0.026 Uiso 1 1 calc R . . . .
C29 C 0.5683(3) 0.55284(17) 0.20764(13) 0.0175(4) Uani 1 1 d . . . . .
H29 H 0.5529 0.4798 0.1904 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1132(3) 0.21277(17) 0.33963(14) 0.0223(5) Uani 1 1 d . . . . .
H11 H 0.1551 0.1632 0.3123 0.027 Uiso 1 1 calc R . . . .
C19 C 0.0736(3) 0.48819(18) 0.22515(15) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.0318 0.5386 0.2505 0.026 Uiso 1 1 calc R . . . .
C31 C 0.7839(3) 0.71548(19) 0.22906(15) 0.0247(5) Uani 1 1 d . . . . .
C18 C 0.0264(3) 0.4321(2) 0.14006(15) 0.0266(5) Uani 1 1 d . . . . .
H18 H -0.0463 0.4453 0.1076 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6256(3) 0.77238(17) 0.32611(14) 0.0225(5) Uani 1 1 d . . . . .
H21 H 0.6426 0.8301 0.3794 0.027 Uiso 1 1 calc R . . . .
C25 C 0.2349(3) 0.6245(2) 0.07691(15) 0.0258(5) Uani 1 1 d . . . . .
H25 H 0.1599 0.6408 0.0490 0.031 Uiso 1 1 calc R . . . .
C30 C 0.7260(3) 0.61893(18) 0.24003(14) 0.0214(5) Uani 1 1 d . . . . .
H30 H 0.8028 0.5845 0.2417 0.026 Uiso 1 1 calc R . . . .
C35 C 0.7964(3) 0.8879(2) 0.27185(16) 0.0298(6) Uani 1 1 d . . . . .
H35 H 0.7618 0.9405 0.3013 0.036 Uiso 1 1 calc R . . . .
C10 C -0.0317(3) 0.18370(19) 0.35607(15) 0.0277(5) Uani 1 1 d . . . . .
H10 H -0.0878 0.1145 0.3403 0.033 Uiso 1 1 calc R . . . .
C1 C 0.5001(3) 0.74435(18) 0.50267(15) 0.0283(6) Uani 1 1 d . . . . .
H1A H 0.3959 0.7281 0.4720 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.5645 0.8104 0.5072 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.4967 0.7453 0.5579 0.042 Uiso 1 1 calc GR . . . .
C32 C 0.8929(3) 0.7326(2) 0.18284(17) 0.0306(6) Uani 1 1 d . . . . .
H32 H 0.9245 0.6794 0.1515 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7441(3) 0.4597(2) 0.34090(16) 0.0260(5) Uani 1 1 d . . . . .
H4A H 0.7036 0.3997 0.3525 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.8561 0.4868 0.3597 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.7159 0.4420 0.2815 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.0852(3) 0.3576(2) 0.10309(15) 0.0266(5) Uani 1 1 d . . . . .
H17 H 0.0520 0.3191 0.0454 0.032 Uiso 1 1 calc R . . . .
C9 C -0.0937(3) 0.2554(2) 0.39529(15) 0.0279(5) Uani 1 1 d . . . . .
H9 H -0.1923 0.2357 0.4067 0.033 Uiso 1 1 calc R . . . .
C26 C 0.2859(3) 0.54812(19) 0.03351(15) 0.0256(5) Uani 1 1 d . . . . .
H26 H 0.2466 0.5125 -0.0242 0.031 Uiso 1 1 calc R . . . .
C34 C 0.9078(3) 0.9057(2) 0.22784(17) 0.0361(7) Uani 1 1 d . . . . .
H34 H 0.9516 0.9709 0.2286 0.043 Uiso 1 1 calc R . . . .
C33 C 0.9554(3) 0.8285(2) 0.18285(18) 0.0367(7) Uani 1 1 d . . . . .
H33 H 1.0305 0.8405 0.1520 0.044 Uiso 1 1 calc R . . . .
K3 K 0.5000 0.0000 0.0000 0.02326(15) Uani 1 2 d S T P . .
O5 O 0.40353(19) 0.16863(12) 0.03089(10) 0.0231(3) Uani 1 1 d . . . . .
O3 O 0.78070(19) 0.02255(12) 0.09396(10) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.70724(19) 0.19356(12) 0.09451(10) 0.0243(4) Uani 1 1 d . . . . .
C37 C 0.2803(3) 0.15416(18) -0.03173(15) 0.0237(5) Uani 1 1 d . . . . .
H37A H 0.3174 0.1558 -0.0815 0.028 Uiso 1 1 calc R . . . .
H37B H 0.2356 0.2080 -0.0123 0.028 Uiso 1 1 calc R . . . .
C42 C 0.8384(3) -0.05368(18) 0.05119(15) 0.0228(5) Uani 1 1 d . . . . .
H42A H 0.9348 -0.0467 0.0857 0.027 Uiso 1 1 calc R . . . .
H42B H 0.8606 -0.0475 -0.0003 0.027 Uiso 1 1 calc R . . . .
C38 C 0.5265(3) 0.26063(18) 0.05282(17) 0.0270(5) Uani 1 1 d . . . . .
H38A H 0.4880 0.3177 0.0695 0.032 Uiso 1 1 calc R . . . .
H38B H 0.5731 0.2602 0.0053 0.032 Uiso 1 1 calc R . . . .
C40 C 0.8172(3) 0.19659(19) 0.15871(15) 0.0248(5) Uani 1 1 d . . . . .
C39 C 0.6428(3) 0.27080(18) 0.12278(16) 0.0277(5) Uani 1 1 d . . . . .
H39A H 0.7246 0.3374 0.1436 0.033 Uiso 1 1 calc R . . . .
H39B H 0.5936 0.2650 0.1684 0.033 Uiso 1 1 calc R . . . .
O1 O 0.3071(5) 1.0010(3) 0.4482(3) 0.0627(11) Uiso 0.742(6) 1 d . . . A 1
C48 C 0.0761(5) 0.8826(3) 0.4430(3) 0.0415(11) Uiso 0.742(6) 1 d . . . A 1
H48A H 0.0723 0.8816 0.4982 0.050 Uiso 0.742(6) 1 calc R . . A 1
H48B H -0.0293 0.8521 0.4081 0.050 Uiso 0.742(6) 1 calc R . . A 1
C47 C 0.1515(5) 0.9889(3) 0.4491(3) 0.0411(11) Uiso 0.742(6) 1 d . . . A 1
H47A H 0.1015 0.9985 0.4019 0.049 Uiso 0.742(6) 1 calc R . . A 1
H47B H 0.1431 1.0384 0.5007 0.049 Uiso 0.742(6) 1 calc R . . A 1
C49 C 0.1796(7) 0.8288(4) 0.4041(4) 0.0565(14) Uiso 0.742(6) 1 d . . . A 1
H49A H 0.1739 0.7700 0.4179 0.068 Uiso 0.742(6) 1 calc R . . A 1
H49B H 0.1568 0.8075 0.3435 0.068 Uiso 0.742(6) 1 calc R . . A 1
C50 C 0.3300(8) 0.9110(5) 0.4445(5) 0.0782(19) Uiso 0.742(6) 1 d . . . A 1
H50A H 0.3663 0.9157 0.5006 0.094 Uiso 0.742(6) 1 calc R . . A 1
H50B H 0.4077 0.8982 0.4123 0.094 Uiso 0.742(6) 1 calc R . . A 1
O2 O 0.3450(8) -0.0112(3) 0.1200(3) 0.0382(15) Uiso 0.603(17) 1 d . . . B 1
C46 C 0.3328(11) 0.0687(5) 0.1854(7) 0.039(2) Uiso 0.67(5) 1 d . . . B 1
H46A H 0.2271 0.0510 0.1942 0.047 Uiso 0.67(5) 1 calc R . . B 1
H46B H 0.3536 0.1287 0.1719 0.047 Uiso 0.67(5) 1 calc R . . B 1
C43 C 0.3884(10) -0.0769(5) 0.1505(4) 0.043(2) Uiso 0.562(17) 1 d . . . B 1
H43A H 0.4430 -0.1149 0.1144 0.052 Uiso 0.562(17) 1 calc R . . B 1
H43B H 0.2992 -0.1242 0.1583 0.052 Uiso 0.562(17) 1 calc R . . B 1
C45 C 0.4428(11) 0.0913(10) 0.2611(6) 0.055(4) Uiso 0.52(3) 1 d . . . B 1
H45A H 0.3897 0.0939 0.3068 0.066 Uiso 0.52(3) 1 calc R . . B 1
H45B H 0.5241 0.1572 0.2770 0.066 Uiso 0.52(3) 1 calc R . . B 1
C44 C 0.5107(13) 0.0113(8) 0.2444(6) 0.081(3) Uiso 0.524(12) 1 d . . . B 1
H44A H 0.5072 -0.0160 0.2877 0.097 Uiso 0.524(12) 1 calc R . . B 1
H44B H 0.6180 0.0350 0.2390 0.097 Uiso 0.524(12) 1 calc R . . B 1
C46A C 0.358(3) 0.0632(10) 0.2026(15) 0.045(4) Uiso 0.33(5) 1 d . . . B 2
H46C H 0.3959 0.1327 0.2055 0.055 Uiso 0.33(5) 1 calc R . . B 2
H46D H 0.2446 0.0398 0.1918 0.055 Uiso 0.33(5) 1 calc R . . B 2
C45A C 0.4188(18) 0.0586(16) 0.2737(9) 0.090(5) Uiso 0.48(3) 1 d . . . B 2
H45C H 0.3585 0.0760 0.3157 0.108 Uiso 0.48(3) 1 calc R . . B 2
H45D H 0.5268 0.1040 0.2963 0.108 Uiso 0.48(3) 1 calc R . . B 2
C44A C 0.4081(12) -0.0453(7) 0.2474(6) 0.068(3) Uiso 0.476(12) 1 d . . . B 2
H44C H 0.4733 -0.0566 0.2884 0.082 Uiso 0.476(12) 1 calc R . . B 2
H44D H 0.3009 -0.0908 0.2348 0.082 Uiso 0.476(12) 1 calc R . . B 2
C43A C 0.4611(17) -0.0541(9) 0.1814(8) 0.063(3) Uiso 0.438(17) 1 d . . . B 2
H43C H 0.4275 -0.1258 0.1440 0.076 Uiso 0.438(17) 1 calc R . . B 2
H43D H 0.5748 -0.0279 0.1965 0.076 Uiso 0.438(17) 1 calc R . . B 2
O2A O 0.4079(14) -0.0007(5) 0.1413(5) 0.045(2) Uiso 0.397(17) 1 d . . . B 2
O1A O 0.7303(15) -0.0164(10) 0.5097(9) 0.076(4) Uiso 0.258(6) 1 d . . . A 2
C47A C 0.7218(15) 0.0092(9) 0.5936(9) 0.037(3) Uiso 0.258(6) 1 d . . . A 2
H47C H 0.6306 -0.0395 0.5985 0.044 Uiso 0.258(6) 1 calc R . . A 2
H47D H 0.8147 0.0092 0.6263 0.044 Uiso 0.258(6) 1 calc R . . A 2
C50A C 0.762(3) 0.071(2) 0.4867(18) 0.121(9) Uiso 0.258(6) 1 d . . . A 2
H50C H 0.8316 0.0667 0.4485 0.146 Uiso 0.258(6) 1 calc R . . A 2
H50D H 0.6649 0.0723 0.4592 0.146 Uiso 0.258(6) 1 calc R . . A 2
C49A C 0.7111(19) 0.1030(12) 0.6209(10) 0.060(4) Uiso 0.258(6) 1 d . . . A 2
H49C H 0.7530 0.1399 0.6810 0.072 Uiso 0.258(6) 1 calc R . . A 2
H49D H 0.6038 0.1005 0.6072 0.072 Uiso 0.258(6) 1 calc R . . A 2
C48A C 0.832(3) 0.1588(17) 0.5618(15) 0.083(6) Uiso 0.258(6) 1 d . . . A 2
H48C H 0.8135 0.2191 0.5589 0.099 Uiso 0.258(6) 1 calc R . . A 2
H48D H 0.9424 0.1729 0.5811 0.099 Uiso 0.258(6) 1 calc R . . A 2
C1A C 0.8911(3) 0.12093(19) 0.12029(16) 0.0247(5) Uani 1 1 d . . . . .
H1AA H 0.926(3) 0.131(2) 0.0757(18) 0.027(7) Uiso 1 1 d . . . . .
H40A H 0.767(3) 0.181(2) 0.1968(18) 0.023(7) Uiso 1 1 d . . . . .
H1AB H 0.974(3) 0.130(2) 0.1597(18) 0.025(7) Uiso 1 1 d . . . . .
H40B H 0.894(4) 0.262(2) 0.1849(19) 0.035(8) Uiso 1 1 d . . . . .
H H 0.5000 0.5000 0.5000 0.029(10) Uiso 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.6943(2) . ?
Ru1 N1 2.1043(19) . ?
Ru1 N2 2.1077(19) . ?
Ru1 C6 2.148(2) . ?
Ru1 C13 2.156(2) . ?
Ru1 C5 2.122(2) . ?
Ru1 C14 2.124(2) . ?
Ru2 N1 2.1729(19) . ?
Ru2 N2 2.1708(19) . ?
Ru2 C22 2.122(2) . ?
Ru2 C2 2.230(2) . ?
Ru2 C3 2.224(2) . ?
Ru2 C29 2.122(2) . ?
Ru2 C21 2.117(2) . ?
Ru2 C30 2.116(2) . ?
C36 C31 1.384(4) . ?
C36 C21 1.498(3) . ?
C36 C35 1.404(3) . ?
N1 C2 1.382(3) . ?
N1 C1 1.463(3) . ?
N2 C3 1.377(3) . ?
N2 C4 1.469(3) . ?
C20 C15 1.397(3) . ?
C20 C5 1.489(3) . ?
C20 C19 1.392(3) . ?
C12 C13 1.493(3) . ?
C12 C7 1.397(3) . ?
C12 C11 1.395(3) . ?
C6 C7 1.489(3) . ?
C6 C5 1.436(3) . ?
C13 C14 1.429(3) . ?
C23 C28 1.393(3) . ?
C23 C22 1.488(3) . ?
C23 C24 1.396(3) . ?
C15 C14 1.486(3) . ?
C15 C16 1.396(3) . ?
C7 C8 1.396(3) . ?
C28 C27 1.395(3) . ?
C28 C29 1.493(3) . ?
C22 C21 1.447(3) . ?
C2 C3 1.379(4) . ?
C16 C17 1.390(3) . ?
C24 C25 1.391(3) . ?
C8 C9 1.393(4) . ?
C27 C26 1.391(3) . ?
C29 C30 1.443(3) . ?
C11 C10 1.393(4) . ?
C19 C18 1.400(4) . ?
C31 C30 1.495(3) . ?
C31 C32 1.397(3) . ?
C18 C17 1.383(4) . ?
C25 C26 1.387(4) . ?
C35 C34 1.388(4) . ?
C10 C9 1.382(4) . ?
C32 C33 1.401(4) . ?
C34 C33 1.384(5) . ?
K3 O5 2.8328(17) . ?
K3 O5 2.8328(17) 2_655 ?
K3 O3 2.8145(17) . ?
K3 O3 2.8146(17) 2_655 ?
K3 O4 2.7987(16) 2_655 ?
K3 O4 2.7987(16) . ?
K3 O2 2.727(4) . ?
K3 O2 2.727(4) 2_655 ?
K3 C43 3.413(6) . ?
K3 C43 3.413(6) 2_655 ?
K3 O2A 2.741(6) 2_655 ?
K3 O2A 2.741(6) . ?
O5 C37 1.423(3) . ?
O5 C38 1.425(3) . ?
O3 C42 1.422(3) . ?
O3 C1A 1.429(3) . ?
O4 C40 1.429(3) . ?
O4 C39 1.423(3) . ?
C37 C42 1.503(3) 2_655 ?
C42 C37 1.503(3) 2_655 ?
C38 C39 1.494(4) . ?
C40 C1A 1.500(4) . ?
O1 C47 1.413(6) . ?
O1 C50 1.415(7) . ?
C48 C47 1.522(6) . ?
C48 C49 1.504(7) . ?
C49 C50 1.487(9) . ?
O2 C46 1.398(7) . ?
O2 C43 1.411(8) . ?
C46 C45 1.472(17) . ?
C43 C44 1.749(13) . ?
C45 C44 1.474(15) . ?
C46A C45A 1.36(4) . ?
C46A O2A 1.403(14) . ?
C45A C44A 1.44(2) . ?
C44A C43A 1.301(13) . ?
C43A O2A 1.398(15) . ?
O1A C47A 1.42(2) . ?
O1A C50A 1.47(3) . ?
C47A C49A 1.367(19) . ?
C50A C48A 1.44(3) . ?
C49A C48A 1.85(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Ru2 52.10(5) . . ?
N1 Ru1 N2 75.17(8) . . ?
N1 Ru1 C6 102.65(8) . . ?
N1 Ru1 C13 176.37(8) . . ?
N1 Ru1 C5 90.16(8) . . ?
N1 Ru1 C14 142.37(8) . . ?
N2 Ru1 Ru2 52.02(5) . . ?
N2 Ru1 C6 177.81(8) . . ?
N2 Ru1 C13 102.15(8) . . ?
N2 Ru1 C5 140.27(8) . . ?
N2 Ru1 C14 88.77(8) . . ?
C6 Ru1 Ru2 126.83(6) . . ?
C6 Ru1 C13 80.02(8) . . ?
C13 Ru1 Ru2 128.18(6) . . ?
C5 Ru1 Ru2 89.75(6) . . ?
C5 Ru1 C6 39.31(8) . . ?
C5 Ru1 C13 93.45(8) . . ?
C5 Ru1 C14 80.76(8) . . ?
C14 Ru1 Ru2 91.16(6) . . ?
C14 Ru1 C6 93.16(8) . . ?
C14 Ru1 C13 39.02(8) . . ?
N1 Ru2 Ru1 49.83(5) . . ?
N1 Ru2 C2 36.55(9) . . ?
N1 Ru2 C3 64.15(9) . . ?
N2 Ru2 Ru1 49.94(5) . . ?
N2 Ru2 N1 72.52(7) . . ?
N2 Ru2 C2 63.99(9) . . ?
N2 Ru2 C3 36.49(8) . . ?
C22 Ru2 Ru1 112.06(6) . . ?
C22 Ru2 N1 98.86(8) . . ?
C22 Ru2 N2 161.66(8) . . ?
C22 Ru2 C2 118.53(10) . . ?
C22 Ru2 C3 153.29(9) . . ?
C22 Ru2 C29 80.23(9) . . ?
C2 Ru2 Ru1 73.74(6) . . ?
C3 Ru2 Ru1 73.84(6) . . ?
C3 Ru2 C2 36.08(10) . . ?
C29 Ru2 Ru1 108.97(6) . . ?
C29 Ru2 N1 157.03(8) . . ?
C29 Ru2 N2 101.30(8) . . ?
C29 Ru2 C2 159.22(10) . . ?
C29 Ru2 C3 123.69(9) . . ?
C21 Ru2 Ru1 140.61(7) . . ?
C21 Ru2 N1 99.64(8) . . ?
C21 Ru2 N2 155.59(8) . . ?
C21 Ru2 C22 39.93(9) . . ?
C21 Ru2 C2 95.67(9) . . ?
C21 Ru2 C3 119.15(9) . . ?
C21 Ru2 C29 94.22(9) . . ?
C30 Ru2 Ru1 135.95(7) . . ?
C30 Ru2 N1 160.68(8) . . ?
C30 Ru2 N2 98.32(8) . . ?
C30 Ru2 C22 94.38(9) . . ?
C30 Ru2 C2 124.20(9) . . ?
C30 Ru2 C3 98.22(9) . . ?
C30 Ru2 C29 39.83(9) . . ?
C30 Ru2 C21 81.65(9) . . ?
C31 C36 C21 118.2(2) . . ?
C31 C36 C35 119.7(2) . . ?
C35 C36 C21 121.9(2) . . ?
Ru1 N1 Ru2 78.07(6) . . ?
C2 N1 Ru1 115.79(17) . . ?
C2 N1 Ru2 73.96(13) . . ?
C2 N1 C1 115.3(2) . . ?
C1 N1 Ru1 127.70(16) . . ?
C1 N1 Ru2 126.76(15) . . ?
Ru1 N2 Ru2 78.05(6) . . ?
C3 N2 Ru1 115.86(17) . . ?
C3 N2 Ru2 73.85(13) . . ?
C3 N2 C4 115.6(2) . . ?
C4 N2 Ru1 127.62(15) . . ?
C4 N2 Ru2 125.80(14) . . ?
C15 C20 C5 116.89(19) . . ?
C19 C20 C15 119.7(2) . . ?
C19 C20 C5 123.1(2) . . ?
C7 C12 C13 117.15(19) . . ?
C11 C12 C13 123.3(2) . . ?
C11 C12 C7 119.6(2) . . ?
C7 C6 Ru1 112.45(14) . . ?
C5 C6 Ru1 69.39(12) . . ?
C5 C6 C7 119.74(19) . . ?
C12 C13 Ru1 112.27(14) . . ?
C14 C13 Ru1 69.28(12) . . ?
C14 C13 C12 119.17(19) . . ?
C28 C23 C22 116.5(2) . . ?
C28 C23 C24 120.0(2) . . ?
C24 C23 C22 123.5(2) . . ?
C20 C15 C14 117.19(19) . . ?
C16 C15 C20 119.8(2) . . ?
C16 C15 C14 122.7(2) . . ?
C12 C7 C6 117.53(19) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 C6 123.0(2) . . ?
C23 C28 C27 119.5(2) . . ?
C23 C28 C29 116.99(19) . . ?
C27 C28 C29 123.5(2) . . ?
C20 C5 Ru1 111.48(15) . . ?
C6 C5 Ru1 71.30(12) . . ?
C6 C5 C20 123.39(19) . . ?
C13 C14 Ru1 71.70(12) . . ?
C13 C14 C15 122.76(19) . . ?
C15 C14 Ru1 111.59(14) . . ?
C23 C22 Ru2 112.98(15) . . ?
C21 C22 Ru2 69.87(13) . . ?
C21 C22 C23 121.1(2) . . ?
N1 C2 Ru2 69.49(12) . . ?
C3 C2 Ru2 71.72(14) . . ?
C3 C2 N1 115.5(2) . . ?
C17 C16 C15 120.2(2) . . ?
C25 C24 C23 120.2(2) . . ?
C9 C8 C7 120.6(2) . . ?
N2 C3 Ru2 69.67(12) . . ?
N2 C3 C2 115.6(2) . . ?
C2 C3 Ru2 72.20(14) . . ?
C26 C27 C28 120.4(2) . . ?
C28 C29 Ru2 112.56(15) . . ?
C30 C29 Ru2 69.87(13) . . ?
C30 C29 C28 121.25(19) . . ?
C10 C11 C12 120.5(2) . . ?
C20 C19 C18 120.0(2) . . ?
C36 C31 C30 116.8(2) . . ?
C36 C31 C32 120.1(2) . . ?
C32 C31 C30 122.8(2) . . ?
C17 C18 C19 120.1(2) . . ?
C36 C21 Ru2 110.28(17) . . ?
C22 C21 Ru2 70.20(12) . . ?
C22 C21 C36 122.9(2) . . ?
C26 C25 C24 120.0(2) . . ?
C29 C30 Ru2 70.30(12) . . ?
C29 C30 C31 122.4(2) . . ?
C31 C30 Ru2 111.20(17) . . ?
C34 C35 C36 120.2(3) . . ?
C9 C10 C11 120.0(2) . . ?
C31 C32 C33 119.9(3) . . ?
C18 C17 C16 120.1(2) . . ?
C10 C9 C8 119.9(2) . . ?
C25 C26 C27 119.9(2) . . ?
C33 C34 C35 120.1(2) . . ?
C34 C33 C32 120.0(3) . . ?
O5 K3 O5 180.0 . 2_655 ?
O5 K3 C43 101.49(11) 2_655 2_655 ?
O5 K3 C43 78.51(11) . 2_655 ?
O5 K3 C43 101.49(11) . . ?
O5 K3 C43 78.51(11) 2_655 . ?
O3 K3 O5 60.82(5) 2_655 . ?
O3 K3 O5 119.18(5) . . ?
O3 K3 O5 119.17(5) 2_655 2_655 ?
O3 K3 O5 60.82(5) . 2_655 ?
O3 K3 O3 180.0 . 2_655 ?
O3 K3 C43 102.61(15) 2_655 . ?
O3 K3 C43 102.61(15) . 2_655 ?
O3 K3 C43 77.39(15) . . ?
O3 K3 C43 77.39(15) 2_655 2_655 ?
O4 K3 O5 120.31(5) . 2_655 ?
O4 K3 O5 120.31(5) 2_655 . ?
O4 K3 O5 59.69(5) 2_655 2_655 ?
O4 K3 O5 59.69(5) . . ?
O4 K3 O3 61.03(5) . . ?
O4 K3 O3 118.98(5) 2_655 . ?
O4 K3 O3 118.97(5) . 2_655 ?
O4 K3 O3 61.02(5) 2_655 2_655 ?
O4 K3 O4 180.0 2_655 . ?
O4 K3 C43 101.02(13) 2_655 2_655 ?
O4 K3 C43 101.02(13) . . ?
O4 K3 C43 78.98(13) . 2_655 ?
O4 K3 C43 78.98(13) 2_655 . ?
O2 K3 O5 79.04(10) . . ?
O2 K3 O5 79.04(10) 2_655 2_655 ?
O2 K3 O5 100.96(10) 2_655 . ?
O2 K3 O5 100.96(10) . 2_655 ?
O2 K3 O3 93.76(16) 2_655 2_655 ?
O2 K3 O3 93.76(16) . . ?
O2 K3 O3 86.24(16) . 2_655 ?
O2 K3 O3 86.23(16) 2_655 . ?
O2 K3 O4 95.01(12) . . ?
O2 K3 O4 95.01(12) 2_655 2_655 ?
O2 K3 O4 84.99(12) 2_655 . ?
O2 K3 O4 84.99(12) . 2_655 ?
O2 K3 O2 180.0 2_655 . ?
O2 K3 C43 23.32(16) 2_655 2_655 ?
O2 K3 C43 156.69(16) . 2_655 ?
O2 K3 C43 156.69(16) 2_655 . ?
O2 K3 C43 23.31(16) . . ?
C43 K3 C43 180.0 . 2_655 ?
O2A K3 O5 84.01(16) . . ?
O2A K3 O5 95.99(16) 2_655 . ?
O2A K3 O5 84.01(16) 2_655 2_655 ?
O2A K3 O5 95.99(16) . 2_655 ?
O2A K3 O3 81.1(3) 2_655 2_655 ?
O2A K3 O3 81.1(3) . . ?
O2A K3 O3 98.9(3) . 2_655 ?
O2A K3 O3 98.9(3) 2_655 . ?
O2A K3 O4 87.47(19) . . ?
O2A K3 O4 92.53(19) . 2_655 ?
O2A K3 O4 92.53(19) 2_655 . ?
O2A K3 O4 87.47(19) 2_655 2_655 ?
O2A K3 O2A 180.0 2_655 . ?
C37 O5 K3 113.65(13) . . ?
C37 O5 C38 112.79(19) . . ?
C38 O5 K3 113.62(13) . . ?
C42 O3 K3 110.66(13) . . ?
C42 O3 C1A 112.31(18) . . ?
C1A O3 K3 112.80(14) . . ?
C40 O4 K3 112.97(13) . . ?
C39 O4 K3 116.42(13) . . ?
C39 O4 C40 112.18(18) . . ?
O5 C37 C42 107.53(19) . 2_655 ?
O3 C42 C37 108.58(19) . 2_655 ?
O5 C38 C39 107.8(2) . . ?
O4 C40 C1A 107.6(2) . . ?
O4 C39 C38 108.8(2) . . ?
C47 O1 C50 107.8(4) . . ?
C49 C48 C47 103.1(4) . . ?
O1 C47 C48 106.4(4) . . ?
C50 C49 C48 99.2(5) . . ?
O1 C50 C49 107.0(5) . . ?
C46 O2 K3 127.2(4) . . ?
C46 O2 C43 109.3(8) . . ?
C43 O2 K3 106.8(3) . . ?
O2 C46 C45 110.2(10) . . ?
O2 C43 K3 49.9(3) . . ?
O2 C43 C44 99.2(5) . . ?
C44 C43 K3 107.5(5) . . ?
C46 C45 C44 107.8(7) . . ?
C45 C44 C43 100.6(7) . . ?
C45A C46A O2A 105(2) . . ?
C46A C45A C44A 102.6(11) . . ?
C43A C44A C45A 98.4(11) . . ?
C44A C43A O2A 110.1(9) . . ?
C46A O2A K3 135.6(12) . . ?
C43A O2A K3 118.3(6) . . ?
C43A O2A C46A 102.6(15) . . ?
C47A O1A C50A 112.5(15) . . ?
C49A C47A O1A 106.3(12) . . ?
C48A C50A O1A 107(2) . . ?
C47A C49A C48A 100.4(13) . . ?
C50A C48A C49A 92.5(17) . . ?
O3 C1A C40 108.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C2 Ru2 67.80(11) . . . . ?
Ru1 N1 C2 C3 11.1(3) . . . . ?
Ru1 N2 C3 Ru2 -67.66(11) . . . . ?
Ru1 N2 C3 C2 -10.3(3) . . . . ?
Ru1 C6 C7 C12 -6.0(2) . . . . ?
Ru1 C6 C7 C8 173.22(17) . . . . ?
Ru1 C6 C5 C20 103.9(2) . . . . ?
Ru1 C13 C14 C15 -104.4(2) . . . . ?
Ru2 N1 C2 C3 -56.67(18) . . . . ?
Ru2 N2 C3 C2 57.37(18) . . . . ?
Ru2 C22 C21 C36 101.9(2) . . . . ?
Ru2 C2 C3 N2 -56.04(17) . . . . ?
Ru2 C29 C30 C31 -103.2(2) . . . . ?
C36 C31 C30 Ru2 -8.8(3) . . . . ?
C36 C31 C30 C29 70.7(3) . . . . ?
C36 C31 C32 C33 1.8(4) . . . . ?
C36 C35 C34 C33 1.9(4) . . . . ?
N1 C2 C3 Ru2 55.50(17) . . . . ?
N1 C2 C3 N2 -0.5(3) . . . . ?
C20 C15 C14 Ru1 -8.4(2) . . . . ?
C20 C15 C14 C13 73.1(3) . . . . ?
C20 C15 C16 C17 2.3(3) . . . . ?
C20 C19 C18 C17 1.0(3) . . . . ?
C12 C13 C14 Ru1 104.65(18) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C12 C11 C10 C9 0.4(4) . . . . ?
C6 C7 C8 C9 -179.9(2) . . . . ?
C13 C12 C7 C6 0.6(3) . . . . ?
C13 C12 C7 C8 -178.64(19) . . . . ?
C13 C12 C11 C10 178.8(2) . . . . ?
C23 C28 C27 C26 0.8(3) . . . . ?
C23 C28 C29 Ru2 6.4(2) . . . . ?
C23 C28 C29 C30 -73.1(3) . . . . ?
C23 C22 C21 Ru2 -105.3(2) . . . . ?
C23 C22 C21 C36 -3.5(3) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C15 C20 C5 Ru1 12.2(2) . . . . ?
C15 C20 C5 C6 -68.9(3) . . . . ?
C15 C20 C19 C18 0.3(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C7 C12 C13 Ru1 5.1(2) . . . . ?
C7 C12 C13 C14 -72.9(3) . . . . ?
C7 C12 C11 C10 -1.1(3) . . . . ?
C7 C6 C5 Ru1 -104.78(19) . . . . ?
C7 C6 C5 C20 -0.9(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C28 C23 C22 Ru2 -6.3(2) . . . . ?
C28 C23 C22 C21 73.3(3) . . . . ?
C28 C23 C24 C25 -0.3(3) . . . . ?
C28 C27 C26 C25 -1.1(4) . . . . ?
C28 C29 C30 Ru2 104.8(2) . . . . ?
C28 C29 C30 C31 1.6(3) . . . . ?
C5 C20 C15 C14 -2.5(3) . . . . ?
C5 C20 C15 C16 -176.41(19) . . . . ?
C5 C20 C19 C18 174.4(2) . . . . ?
C5 C6 C7 C12 72.3(3) . . . . ?
C5 C6 C7 C8 -108.5(2) . . . . ?
C14 C15 C16 C17 -171.2(2) . . . . ?
C22 C23 C28 C27 177.7(2) . . . . ?
C22 C23 C28 C29 0.0(3) . . . . ?
C22 C23 C24 C25 -177.9(2) . . . . ?
C16 C15 C14 Ru1 165.22(17) . . . . ?
C16 C15 C14 C13 -113.2(2) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C24 C23 C28 C29 -177.7(2) . . . . ?
C24 C23 C22 Ru2 171.30(18) . . . . ?
C24 C23 C22 C21 -109.1(3) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C27 C28 C29 Ru2 -171.25(17) . . . . ?
C27 C28 C29 C30 109.3(3) . . . . ?
C29 C28 C27 C26 178.3(2) . . . . ?
C11 C12 C13 Ru1 -174.79(17) . . . . ?
C11 C12 C13 C14 107.3(2) . . . . ?
C11 C12 C7 C6 -179.54(19) . . . . ?
C11 C12 C7 C8 1.2(3) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?
C19 C20 C15 C14 171.89(19) . . . . ?
C19 C20 C15 C16 -2.0(3) . . . . ?
C19 C20 C5 Ru1 -161.98(17) . . . . ?
C19 C20 C5 C6 116.8(2) . . . . ?
C19 C18 C17 C16 -0.7(4) . . . . ?
C31 C36 C21 Ru2 10.7(3) . . . . ?
C31 C36 C21 C22 -68.3(3) . . . . ?
C31 C36 C35 C34 -0.9(4) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C21 C36 C31 C30 -1.3(3) . . . . ?
C21 C36 C31 C32 -176.0(2) . . . . ?
C21 C36 C35 C34 174.0(2) . . . . ?
C30 C31 C32 C33 -172.6(2) . . . . ?
C35 C36 C31 C30 173.7(2) . . . . ?
C35 C36 C31 C32 -0.9(4) . . . . ?
C35 C36 C21 Ru2 -164.24(19) . . . . ?
C35 C36 C21 C22 116.8(3) . . . . ?
C35 C34 C33 C32 -1.1(4) . . . . ?
C1 N1 C2 Ru2 -123.57(17) . . . . ?
C1 N1 C2 C3 179.8(2) . . . . ?
C32 C31 C30 Ru2 165.71(19) . . . . ?
C32 C31 C30 C29 -114.8(3) . . . . ?
C4 N2 C3 Ru2 122.45(17) . . . . ?
C4 N2 C3 C2 179.81(19) . . . . ?
K3 O5 C37 C42 46.8(2) . . . 2_655 ?
K3 O5 C38 C39 -52.9(2) . . . . ?
K3 O3 C42 C37 -57.3(2) . . . 2_655 ?
K3 O3 C1A C40 49.7(2) . . . . ?
K3 O4 C40 C1A 52.8(2) . . . . ?
K3 O4 C39 C38 -46.1(2) . . . . ?
K3 O2 C46 C45 -99.1(10) . . . . ?
K3 O2 C43 C44 105.1(5) . . . . ?
K3 C43 C44 C45 79.4(8) . . . . ?
O5 C38 C39 O4 65.7(2) . . . . ?
O4 C40 C1A O3 -69.6(2) . . . . ?
C37 O5 C38 C39 175.92(19) . . . . ?
C42 O3 C1A C40 175.59(19) . . . . ?
C38 O5 C37 C42 178.02(19) . . . 2_655 ?
C40 O4 C39 C38 -178.45(19) . . . . ?
C39 O4 C40 C1A -173.18(19) . . . . ?
C48 C49 C50 O1 -39.5(6) . . . . ?
C47 O1 C50 C49 26.6(7) . . . . ?
C47 C48 C49 C50 36.7(6) . . . . ?
C49 C48 C47 O1 -23.0(5) . . . . ?
C50 O1 C47 C48 -1.7(6) . . . . ?
O2 C46 C45 C44 -8.8(12) . . . . ?
O2 C43 C44 C45 28.6(9) . . . . ?
C46 O2 C43 K3 -140.9(7) . . . . ?
C46 O2 C43 C44 -35.8(7) . . . . ?
C46 C45 C44 C43 -12.0(11) . . . . ?
C43 O2 C46 C45 31.5(9) . . . . ?
C46A C45A C44A C43A 46.1(15) . . . . ?
C45A C46A O2A K3 -143.3(15) . . . . ?
C45A C46A O2A C43A 14.0(16) . . . . ?
C45A C44A C43A O2A -38.3(13) . . . . ?
C44A C43A O2A K3 179.2(8) . . . . ?
C44A C43A O2A C46A 17.0(15) . . . . ?
O2A C46A C45A C44A -36.8(15) . . . . ?
O1A C47A C49A C48A -34.3(15) . . . . ?
O1A C50A C48A C49A -36(2) . . . . ?
C47A O1A C50A C48A 22(3) . . . . ?
C47A C49A C48A C50A 45.2(19) . . . . ?
C50A O1A C47A C49A 13(2) . . . . ?
C1A O3 C42 C37 175.68(19) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_xy_590_3rd_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1535561'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H34 N2 Ru2, C6 H6'
_chemical_formula_sum            'C42 H40 N2 Ru2'
_chemical_formula_weight         774.90
_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'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4659(10)
_cell_length_b                   14.5842(12)
_cell_length_c                   17.9402(14)
_cell_angle_alpha                83.467(3)
_cell_angle_beta                 80.563(2)
_cell_angle_gamma                79.390(3)
_cell_volume                     3403.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            176117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      108.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14058
_reflns_number_total             16970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         16970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+2.6250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C41(H41), C29(H29), C42(H42), C65(H65), C2(H2), C14(H14), C6(H6),
 C13(H13), C30(H30), C21(H21), C58(H58), C3(H3), C39(H39), C66(H66), C5(H5),
 C57(H57), C50(H50), C38(H38), C49(H49)
2.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C32(H32), C27(H27), C68(H68), C19(H19), C26(H26), C25(H25),
 C35(H35), C34(H34), C63(H63), C8(H8), C52(H52), C33(H33), C60(H60), C54(H54),
 C24(H24), C11(H11), C69(H69), C53(H53), C62(H62), C61(H61), C16(H16), C18(H18),
  C47(H47), C71(H71), C70(H70), C17(H17), C44(H44), C10(H10), C9(H9), C79(H79),
 C46(H46), C80(H80), C45(H45), C74(H74), C76(H76), C75(H75), C73(H73), C77(H77),
  C81(H81), C78(H78), C84(H84), C82(H82), C83(H83)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C1(H1A,H1B,H1C), C40(H40A,H40B,H40C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.89627(2) 0.23833(2) 0.66400(2) 0.01508(4) Uani 1 1 d . . . . .
Ru3 Ru 0.44005(2) 0.67456(2) 0.88047(2) 0.01591(4) Uani 1 1 d . . . . .
Ru1 Ru 1.07056(2) 0.11597(2) 0.61932(2) 0.01582(4) Uani 1 1 d . . . . .
Ru4 Ru 0.61267(2) 0.74997(2) 0.83395(2) 0.01486(4) Uani 1 1 d . . . . .
N3 N 0.58257(12) 0.63283(11) 0.91720(9) 0.0192(3) Uani 1 1 d . . . . .
N4 N 0.54337(12) 0.65615(11) 0.78018(9) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.93035(12) 0.13656(11) 0.57920(9) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.96307(12) 0.10498(11) 0.71713(9) 0.0188(3) Uani 1 1 d . . . . .
C22 C 0.87126(15) 0.37020(13) 0.59702(10) 0.0182(4) Uani 1 1 d . . . . .
H22 H 0.9050 0.3702 0.5430 0.022 Uiso 1 1 calc R . . . .
C28 C 0.90117(14) 0.42896(13) 0.71438(11) 0.0170(4) Uani 1 1 d . . . . .
C41 C 0.36383(14) 0.73513(13) 0.98227(10) 0.0175(4) Uani 1 1 d . . . . .
H41 H 0.4092 0.7448 1.0185 0.021 Uiso 1 1 calc R . . . .
C29 C 0.90123(14) 0.33010(12) 0.74805(10) 0.0174(4) Uani 1 1 d . . . . .
H29 H 0.9519 0.3063 0.7837 0.021 Uiso 1 1 calc R . . . .
C42 C 0.34448(15) 0.64209(13) 0.98391(10) 0.0202(4) Uani 1 1 d . . . . .
H42 H 0.3778 0.5952 1.0213 0.024 Uiso 1 1 calc R . . . .
C65 C 0.60194(14) 0.86759(13) 0.75107(10) 0.0171(4) Uani 1 1 d . . . . .
H65 H 0.5520 0.8689 0.7153 0.021 Uiso 1 1 calc R . . . .
C55 C 0.22708(15) 0.87074(13) 1.02258(11) 0.0203(4) Uani 1 1 d . . . . .
H55 H 0.2394 0.8559 1.0736 0.024 Uiso 1 1 calc R . . . .
C56 C 0.28267(14) 0.81612(13) 0.96633(10) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.84938(15) 0.11219(13) 0.63049(11) 0.0217(4) Uani 1 1 d . . . . .
H2 H 0.7806 0.1135 0.6158 0.026 Uiso 1 1 calc R . . . .
C32 C 0.62784(15) 0.37291(13) 0.80539(12) 0.0221(4) Uani 1 1 d . . . . .
H32 H 0.6383 0.3613 0.8569 0.027 Uiso 1 1 calc R . . . .
C14 C 1.19411(15) 0.14601(13) 0.67068(11) 0.0199(4) Uani 1 1 d . . . . .
H14 H 1.1748 0.1666 0.7232 0.024 Uiso 1 1 calc R . . . .
C31 C 0.70764(14) 0.34682(12) 0.74819(11) 0.0176(4) Uani 1 1 d . . . . .
C6 C 1.16758(14) 0.08308(13) 0.51586(10) 0.0185(4) Uani 1 1 d . . . . .
H6 H 1.1330 0.0644 0.4761 0.022 Uiso 1 1 calc R . . . .
C13 C 1.20565(15) 0.04814(14) 0.66518(11) 0.0217(4) Uani 1 1 d . . . . .
H13 H 1.1935 0.0095 0.7145 0.026 Uiso 1 1 calc R . . . .
C23 C 0.88574(14) 0.44877(13) 0.63865(11) 0.0174(4) Uani 1 1 d . . . . .
C30 C 0.80815(14) 0.29291(13) 0.76445(10) 0.0176(4) Uani 1 1 d . . . . .
H30 H 0.8042 0.2463 0.8098 0.021 Uiso 1 1 calc R . . . .
C27 C 0.91481(14) 0.49981(13) 0.75589(11) 0.0190(4) Uani 1 1 d . . . . .
H27 H 0.9256 0.4859 0.8073 0.023 Uiso 1 1 calc R . . . .
C51 C 0.26262(14) 0.83574(13) 0.89190(10) 0.0174(4) Uani 1 1 d . . . . .
C68 C 0.87334(15) 0.85148(13) 0.69394(12) 0.0219(4) Uani 1 1 d . . . . .
H68 H 0.8614 0.8618 0.6427 0.026 Uiso 1 1 calc R . . . .
C21 C 0.77923(14) 0.33178(13) 0.61327(10) 0.0187(4) Uani 1 1 d . . . . .
H21 H 0.7585 0.3086 0.5687 0.022 Uiso 1 1 calc R . . . .
C20 C 1.23844(14) 0.22277(13) 0.54261(11) 0.0179(4) Uani 1 1 d . . . . .
C58 C 0.63358(15) 0.85519(13) 0.90152(11) 0.0193(4) Uani 1 1 d . . . . .
H58 H 0.5998 0.8501 0.9554 0.023 Uiso 1 1 calc R . . . .
C3 C 0.86778(15) 0.09426(13) 0.70577(11) 0.0214(4) Uani 1 1 d . . . . .
H3 H 0.8130 0.0821 0.7487 0.026 Uiso 1 1 calc R . . . .
C67 C 0.79596(14) 0.82871(12) 0.75093(11) 0.0175(4) Uani 1 1 d . . . . .
C39 C 0.63942(15) 0.60930(13) 0.78904(11) 0.0201(4) Uani 1 1 d . . . . .
H39 H 0.6927 0.5921 0.7448 0.024 Uiso 1 1 calc R . . . .
C66 C 0.69780(14) 0.80756(13) 0.73413(10) 0.0168(4) Uani 1 1 d . . . . .
H66 H 0.7045 0.7725 0.6883 0.020 Uiso 1 1 calc R . . . .
C5 C 1.15444(14) 0.18134(13) 0.52191(10) 0.0173(4) Uani 1 1 d . . . . .
H5 H 1.1121 0.2217 0.4859 0.021 Uiso 1 1 calc R . . . .
C19 C 1.29726(15) 0.27682(13) 0.49039(11) 0.0217(4) Uani 1 1 d . . . . .
H19 H 1.2822 0.2908 0.4400 0.026 Uiso 1 1 calc R . . . .
C15 C 1.25953(15) 0.20383(13) 0.61679(11) 0.0197(4) Uani 1 1 d . . . . .
C57 C 0.72752(15) 0.79248(13) 0.88525(11) 0.0192(4) Uani 1 1 d . . . . .
H57 H 0.7494 0.7501 0.9296 0.023 Uiso 1 1 calc R . . . .
C50 C 0.32000(14) 0.77140(13) 0.83426(10) 0.0190(4) Uani 1 1 d . . . . .
H50 H 0.3398 0.8022 0.7826 0.023 Uiso 1 1 calc R . . . .
C38 C 0.66125(15) 0.59739(13) 0.86338(11) 0.0204(4) Uani 1 1 d . . . . .
H38 H 0.7311 0.5709 0.8759 0.025 Uiso 1 1 calc R . . . .
C26 C 0.91271(15) 0.59078(13) 0.72218(12) 0.0224(4) Uani 1 1 d . . . . .
H26 H 0.9214 0.6393 0.7504 0.027 Uiso 1 1 calc R . . . .
C64 C 0.59724(14) 0.95730(13) 0.78521(11) 0.0178(4) Uani 1 1 d . . . . .
C36 C 0.69278(14) 0.36584(13) 0.67238(11) 0.0190(4) Uani 1 1 d . . . . .
C12 C 1.28259(15) 0.00138(13) 0.60561(11) 0.0224(4) Uani 1 1 d . . . . .
C37 C 0.60435(16) 0.62136(14) 0.99599(11) 0.0238(4) Uani 1 1 d . . . . .
H37A H 0.5731 0.6781 1.0211 0.036 Uiso 1 1 calc GR . . . .
H37B H 0.6784 0.6107 0.9959 0.036 Uiso 1 1 calc GR . . . .
H37C H 0.5760 0.5677 1.0233 0.036 Uiso 1 1 calc GR . . . .
C7 C 1.26438(15) 0.01996(13) 0.53053(11) 0.0207(4) Uani 1 1 d . . . . .
C25 C 0.89776(15) 0.60997(14) 0.64694(12) 0.0249(4) Uani 1 1 d . . . . .
H25 H 0.8966 0.6720 0.6237 0.030 Uiso 1 1 calc R . . . .
C1 C 0.91245(16) 0.15495(15) 0.49973(11) 0.0244(4) Uani 1 1 d . . . . .
H1A H 0.8392 0.1745 0.4980 0.037 Uiso 1 1 calc GR . . . .
H1B H 0.9371 0.0978 0.4736 0.037 Uiso 1 1 calc GR . . . .
H1C H 0.9492 0.2048 0.4746 0.037 Uiso 1 1 calc GR . . . .
C49 C 0.30061(15) 0.67833(14) 0.83609(11) 0.0211(4) Uani 1 1 d . . . . .
H49 H 0.3084 0.6530 0.7856 0.025 Uiso 1 1 calc R . . . .
C40 C 0.51925(16) 0.67361(14) 0.70247(11) 0.0226(4) Uani 1 1 d . . . . .
H40A H 0.4925 0.6202 0.6897 0.034 Uiso 1 1 calc GR . . . .
H40B H 0.5813 0.6820 0.6672 0.034 Uiso 1 1 calc GR . . . .
H40C H 0.4678 0.7303 0.6986 0.034 Uiso 1 1 calc GR . . . .
C4 C 0.98372(16) 0.08929(14) 0.79590(11) 0.0226(4) Uani 1 1 d . . . . .
H4A H 1.0421 0.1186 0.8006 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.9994 0.0219 0.8101 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.9235 0.1169 0.8296 0.034 Uiso 1 1 calc GR . . . .
C35 C 0.59763(15) 0.41033(14) 0.65495(12) 0.0232(4) Uani 1 1 d . . . . .
H35 H 0.5876 0.4243 0.6034 0.028 Uiso 1 1 calc R . . . .
C43 C 0.24282(15) 0.62694(13) 0.96949(12) 0.0226(4) Uani 1 1 d . . . . .
C34 C 0.51759(16) 0.43427(14) 0.71220(13) 0.0262(4) Uani 1 1 d . . . . .
H34 H 0.4524 0.4632 0.6999 0.031 Uiso 1 1 calc R . . . .
C63 C 0.57818(15) 1.04412(14) 0.74449(11) 0.0219(4) Uani 1 1 d . . . . .
H63 H 0.5658 1.0478 0.6935 0.026 Uiso 1 1 calc R . . . .
C8 C 1.33520(16) -0.02111(14) 0.47266(12) 0.0258(4) Uani 1 1 d . . . . .
H8 H 1.3236 -0.0078 0.4214 0.031 Uiso 1 1 calc R . . . .
C52 C 0.18934(15) 0.91241(14) 0.87455(11) 0.0225(4) Uani 1 1 d . . . . .
H52 H 0.1762 0.9270 0.8237 0.027 Uiso 1 1 calc R . . . .
C72 C 0.81260(15) 0.81725(13) 0.82663(11) 0.0193(4) Uani 1 1 d . . . . .
C33 C 0.53259(16) 0.41602(14) 0.78749(13) 0.0258(4) Uani 1 1 d . . . . .
H33 H 0.4779 0.4329 0.8268 0.031 Uiso 1 1 calc R . . . .
C60 C 0.61134(16) 1.03262(14) 0.89450(12) 0.0260(4) Uani 1 1 d . . . . .
H60 H 0.6215 1.0293 0.9460 0.031 Uiso 1 1 calc R . . . .
C48 C 0.22137(15) 0.64386(13) 0.89536(12) 0.0230(4) Uani 1 1 d . . . . .
C59 C 0.61435(14) 0.95089(13) 0.86036(11) 0.0195(4) Uani 1 1 d . . . . .
C54 C 0.15365(15) 0.94687(14) 1.00505(12) 0.0243(4) Uani 1 1 d . . . . .
H54 H 0.1163 0.9844 1.0437 0.029 Uiso 1 1 calc R . . . .
C24 C 0.88453(15) 0.54017(14) 0.60521(11) 0.0226(4) Uani 1 1 d . . . . .
H24 H 0.8746 0.5544 0.5537 0.027 Uiso 1 1 calc R . . . .
C11 C 1.37127(16) -0.05834(14) 0.62222(13) 0.0286(5) Uani 1 1 d . . . . .
H11 H 1.3844 -0.0705 0.6732 0.034 Uiso 1 1 calc R . . . .
C69 C 0.96792(16) 0.85921(14) 0.71183(13) 0.0270(5) Uani 1 1 d . . . . .
H69 H 1.0205 0.8749 0.6729 0.032 Uiso 1 1 calc R . . . .
C53 C 0.13524(16) 0.96770(14) 0.93074(12) 0.0256(4) Uani 1 1 d . . . . .
H53 H 0.0855 1.0200 0.9182 0.031 Uiso 1 1 calc R . . . .
C62 C 0.57728(16) 1.12537(14) 0.77831(13) 0.0265(4) Uani 1 1 d . . . . .
H62 H 0.5656 1.1847 0.7503 0.032 Uiso 1 1 calc R . . . .
C61 C 0.59346(17) 1.11925(14) 0.85311(13) 0.0294(5) Uani 1 1 d . . . . .
H61 H 0.5923 1.1748 0.8765 0.035 Uiso 1 1 calc R . . . .
C16 C 1.34122(16) 0.23673(15) 0.63762(12) 0.0263(4) Uani 1 1 d . . . . .
H16 H 1.3566 0.2228 0.6879 0.032 Uiso 1 1 calc R . . . .
C18 C 1.37755(16) 0.31037(14) 0.51151(12) 0.0260(4) Uani 1 1 d . . . . .
H18 H 1.4171 0.3475 0.4758 0.031 Uiso 1 1 calc R . . . .
C47 C 0.12671(17) 0.63296(15) 0.87937(14) 0.0310(5) Uani 1 1 d . . . . .
H47 H 0.1121 0.6443 0.8288 0.037 Uiso 1 1 calc R . . . .
C71 C 0.90743(16) 0.82446(14) 0.84410(13) 0.0254(4) Uani 1 1 d . . . . .
H71 H 0.9192 0.8160 0.8954 0.030 Uiso 1 1 calc R . . . .
C70 C 0.98521(16) 0.84405(14) 0.78638(14) 0.0292(5) Uani 1 1 d . . . . .
H70 H 1.0506 0.8470 0.7983 0.035 Uiso 1 1 calc R . . . .
C17 C 1.39987(16) 0.28948(15) 0.58521(13) 0.0295(5) Uani 1 1 d . . . . .
H17 H 1.4555 0.3115 0.5996 0.035 Uiso 1 1 calc R . . . .
C44 C 0.16883(17) 0.60019(14) 1.02772(13) 0.0297(5) Uani 1 1 d . . . . .
H44 H 0.1828 0.5895 1.0785 0.036 Uiso 1 1 calc R . . . .
C10 C 1.44041(17) -0.10005(15) 0.56450(14) 0.0330(5) Uani 1 1 d . . . . .
H10 H 1.5001 -0.1415 0.5761 0.040 Uiso 1 1 calc R . . . .
C9 C 1.42238(17) -0.08117(15) 0.48986(13) 0.0315(5) Uani 1 1 d . . . . .
H9 H 1.4700 -0.1095 0.4504 0.038 Uiso 1 1 calc R . . . .
C79 C 0.3373(2) 0.27663(18) 0.83986(14) 0.0386(6) Uani 1 1 d . . . . .
H79 H 0.4066 0.2805 0.8207 0.046 Uiso 1 1 calc R . . . .
C46 C 0.05380(18) 0.60549(16) 0.93739(16) 0.0381(6) Uani 1 1 d . . . . .
H46 H -0.0107 0.5978 0.9265 0.046 Uiso 1 1 calc R . . . .
C80 C 0.3131(2) 0.19774(19) 0.88317(15) 0.0431(6) Uani 1 1 d . . . . .
H80 H 0.3655 0.1466 0.8930 0.052 Uiso 1 1 calc R . . . .
C45 C 0.07500(18) 0.58923(16) 1.01133(15) 0.0383(6) Uani 1 1 d . . . . .
H45 H 0.0248 0.5705 1.0509 0.046 Uiso 1 1 calc R . . . .
C74 C 0.8271(2) 0.3362(2) 0.34734(16) 0.0492(7) Uani 1 1 d . . . . .
H74 H 0.8867 0.3050 0.3184 0.059 Uiso 1 1 calc R . . . .
C76 C 0.6630(2) 0.3338(3) 0.41945(18) 0.0620(10) Uani 1 1 d . . . . .
H76 H 0.6089 0.3011 0.4411 0.074 Uiso 1 1 calc R . . . .
C75 C 0.7485(2) 0.2884(2) 0.37727(17) 0.0521(7) Uani 1 1 d . . . . .
H75 H 0.7533 0.2245 0.3688 0.062 Uiso 1 1 calc R . . . .
C73 C 0.8199(2) 0.4285(2) 0.35912(18) 0.0537(8) Uani 1 1 d . . . . .
H73 H 0.8748 0.4609 0.3388 0.064 Uiso 1 1 calc R . . . .
C77 C 0.6560(2) 0.4268(3) 0.43023(16) 0.0604(10) Uani 1 1 d . . . . .
H77 H 0.5965 0.4585 0.4589 0.073 Uiso 1 1 calc R . . . .
C81 C 0.2132(2) 0.1925(2) 0.91229(18) 0.0544(8) Uani 1 1 d . . . . .
H81 H 0.1971 0.1391 0.9442 0.065 Uiso 1 1 calc R . . . .
C78 C 0.7342(2) 0.4739(2) 0.39985(18) 0.0574(8) Uani 1 1 d . . . . .
H78 H 0.7288 0.5382 0.4071 0.069 Uiso 1 1 calc R . . . .
C84 C 0.2623(2) 0.3492(2) 0.82428(19) 0.0648(10) Uani 1 1 d . . . . .
H84 H 0.2792 0.4044 0.7954 0.078 Uiso 1 1 calc R . . . .
C82 C 0.1369(3) 0.2642(3) 0.8954(2) 0.0808(12) Uani 1 1 d . . . . .
H82 H 0.0675 0.2602 0.9143 0.097 Uiso 1 1 calc R . . . .
C83 C 0.1621(3) 0.3424(3) 0.8505(3) 0.0941(15) Uani 1 1 d . . . . .
H83 H 0.1096 0.3919 0.8376 0.113 Uiso 1 1 calc R . . . .
H H 1.0790(17) 0.0076(16) 0.6165(13) 0.030(6) Uiso 1 1 d . . . . .
HA H 0.4909(18) 0.7964(17) 0.8616(14) 0.037(7) Uiso 1 1 d . . . . .
HB H 1.0171(18) 0.2527(17) 0.6371(14) 0.037(7) Uiso 1 1 d . . . . .
HC H 0.4241(18) 0.5718(16) 0.8833(13) 0.033(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 Ru1 2.7388(3) . ?
Ru2 N1 2.1822(15) . ?
Ru2 N2 2.1714(15) . ?
Ru2 C22 2.1504(18) . ?
Ru2 C29 2.1435(18) . ?
Ru2 C2 2.2245(19) . ?
Ru2 C30 2.1369(18) . ?
Ru2 C21 2.1371(18) . ?
Ru2 C3 2.2288(19) . ?
Ru2 HB 1.66(2) . ?
Ru3 Ru4 2.7213(3) . ?
Ru3 N3 2.0932(16) . ?
Ru3 N4 2.0967(16) . ?
Ru3 C41 2.1419(18) . ?
Ru3 C42 2.1368(18) . ?
Ru3 C50 2.1512(19) . ?
Ru3 C49 2.1459(19) . ?
Ru3 HA 1.99(2) . ?
Ru3 HC 1.55(2) . ?
Ru1 N1 2.0882(16) . ?
Ru1 N2 2.0947(16) . ?
Ru1 C14 2.1614(19) . ?
Ru1 C6 2.1352(18) . ?
Ru1 C13 2.1465(19) . ?
Ru1 C5 2.1468(18) . ?
Ru1 H 1.57(2) . ?
Ru1 HB 2.03(2) . ?
Ru4 N3 2.1885(16) . ?
Ru4 N4 2.1768(15) . ?
Ru4 C65 2.1386(18) . ?
Ru4 C58 2.1443(18) . ?
Ru4 C39 2.2353(18) . ?
Ru4 C66 2.1369(18) . ?
Ru4 C57 2.1384(18) . ?
Ru4 C38 2.2290(19) . ?
Ru4 HA 1.67(2) . ?
N3 C38 1.378(2) . ?
N3 C37 1.475(2) . ?
N4 C39 1.372(3) . ?
N4 C40 1.467(2) . ?
N1 C2 1.379(3) . ?
N1 C1 1.471(2) . ?
N2 C3 1.371(3) . ?
N2 C4 1.469(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.494(3) . ?
C22 C21 1.427(3) . ?
C28 C29 1.498(2) . ?
C28 C23 1.398(3) . ?
C28 C27 1.395(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.424(3) . ?
C41 C56 1.491(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.430(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.493(3) . ?
C65 H65 1.0000 . ?
C65 C66 1.429(3) . ?
C65 C64 1.493(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(3) . ?
C55 C54 1.388(3) . ?
C56 C51 1.393(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.389(3) . ?
C32 C33 1.391(3) . ?
C14 H14 1.0000 . ?
C14 C13 1.420(3) . ?
C14 C15 1.494(3) . ?
C31 C30 1.490(3) . ?
C31 C36 1.396(3) . ?
C6 H6 1.0000 . ?
C6 C5 1.426(3) . ?
C6 C7 1.494(3) . ?
C13 H13 1.0000 . ?
C13 C12 1.491(3) . ?
C23 C24 1.397(3) . ?
C30 H30 1.0000 . ?
C27 H27 0.9500 . ?
C27 C26 1.391(3) . ?
C51 C50 1.496(3) . ?
C51 C52 1.391(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.394(3) . ?
C68 C69 1.390(3) . ?
C21 H21 1.0000 . ?
C21 C36 1.493(3) . ?
C20 C5 1.491(3) . ?
C20 C19 1.395(3) . ?
C20 C15 1.393(3) . ?
C58 H58 1.0000 . ?
C58 C57 1.427(3) . ?
C58 C59 1.502(3) . ?
C3 H3 1.0000 . ?
C67 C66 1.495(3) . ?
C67 C72 1.399(3) . ?
C39 H39 1.0000 . ?
C39 C38 1.397(3) . ?
C66 H66 1.0000 . ?
C5 H5 1.0000 . ?
C19 H19 0.9500 . ?
C19 C18 1.387(3) . ?
C15 C16 1.396(3) . ?
C57 H57 1.0000 . ?
C57 C72 1.490(3) . ?
C50 H50 1.0000 . ?
C50 C49 1.424(3) . ?
C38 H38 1.0000 . ?
C26 H26 0.9500 . ?
C26 C25 1.387(3) . ?
C64 C63 1.391(3) . ?
C64 C59 1.395(3) . ?
C36 C35 1.393(3) . ?
C12 C7 1.396(3) . ?
C12 C11 1.396(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C7 C8 1.397(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C48 1.492(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.385(3) . ?
C43 C48 1.392(3) . ?
C43 C44 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(3) . ?
C72 C71 1.389(3) . ?
C33 H33 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.392(3) . ?
C60 C61 1.392(3) . ?
C48 C47 1.392(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.385(3) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(3) . ?
C53 H53 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.385(3) . ?
C61 H61 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.392(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.387(3) . ?
C71 H71 0.9500 . ?
C71 C70 1.392(3) . ?
C70 H70 0.9500 . ?
C17 H17 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.373(4) . ?
C79 C84 1.361(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.387(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.373(4) . ?
C45 H45 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.377(4) . ?
C74 C73 1.369(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.372(5) . ?
C76 C77 1.376(5) . ?
C75 H75 0.9500 . ?
C73 H73 0.9500 . ?
C73 C78 1.363(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.370(5) . ?
C78 H78 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.371(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(5) . ?
C83 H83 0.9500 . ?

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
Ru1 Ru2 HB 47.7(8) . . ?
N1 Ru2 Ru1 48.62(4) . . ?
N1 Ru2 C2 36.45(7) . . ?
N1 Ru2 C3 64.17(7) . . ?
N1 Ru2 HB 84.6(8) . . ?
N2 Ru2 Ru1 48.84(4) . . ?
N2 Ru2 N1 72.03(6) . . ?
N2 Ru2 C2 64.17(7) . . ?
N2 Ru2 C3 36.28(7) . . ?
N2 Ru2 HB 84.3(8) . . ?
C22 Ru2 Ru1 116.93(5) . . ?
C22 Ru2 N1 103.09(7) . . ?
C22 Ru2 N2 164.74(7) . . ?
C22 Ru2 C2 120.60(7) . . ?
C22 Ru2 C3 154.68(7) . . ?
C22 Ru2 HB 80.8(8) . . ?
C29 Ru2 Ru1 117.83(5) . . ?
C29 Ru2 N1 166.30(7) . . ?
C29 Ru2 N2 100.69(6) . . ?
C29 Ru2 C22 80.88(7) . . ?
C29 Ru2 C2 150.72(7) . . ?
C29 Ru2 C3 116.89(7) . . ?
C29 Ru2 HB 83.1(8) . . ?
C2 Ru2 Ru1 72.45(5) . . ?
C2 Ru2 C3 36.64(7) . . ?
C2 Ru2 HB 117.7(8) . . ?
C30 Ru2 Ru1 140.33(5) . . ?
C30 Ru2 N1 151.20(7) . . ?
C30 Ru2 N2 97.10(6) . . ?
C30 Ru2 C22 93.55(7) . . ?
C30 Ru2 C29 39.03(7) . . ?
C30 Ru2 C2 114.75(7) . . ?
C30 Ru2 C21 81.25(7) . . ?
C30 Ru2 C3 91.03(7) . . ?
C30 Ru2 HB 121.6(8) . . ?
C21 Ru2 Ru1 138.41(5) . . ?
C21 Ru2 N1 97.06(7) . . ?
C21 Ru2 N2 154.18(7) . . ?
C21 Ru2 C22 38.87(7) . . ?
C21 Ru2 C29 94.12(7) . . ?
C21 Ru2 C2 92.93(7) . . ?
C21 Ru2 C3 117.92(7) . . ?
C21 Ru2 HB 118.7(8) . . ?
C3 Ru2 Ru1 72.41(5) . . ?
C3 Ru2 HB 117.4(8) . . ?
Ru4 Ru3 HA 37.7(7) . . ?
Ru4 Ru3 HC 129.5(9) . . ?
N3 Ru3 Ru4 52.10(4) . . ?
N3 Ru3 N4 75.67(6) . . ?
N3 Ru3 C41 96.05(7) . . ?
N3 Ru3 C42 99.01(7) . . ?
N3 Ru3 C50 155.60(7) . . ?
N3 Ru3 C49 164.39(7) . . ?
N3 Ru3 HA 80.5(7) . . ?
N3 Ru3 HC 91.7(9) . . ?
N4 Ru3 Ru4 51.76(4) . . ?
N4 Ru3 C41 158.94(7) . . ?
N4 Ru3 C42 160.25(7) . . ?
N4 Ru3 C50 98.56(7) . . ?
N4 Ru3 C49 98.99(7) . . ?
N4 Ru3 HA 77.9(7) . . ?
N4 Ru3 HC 89.7(9) . . ?
C41 Ru3 Ru4 107.85(5) . . ?
C41 Ru3 C50 80.91(7) . . ?
C41 Ru3 C49 93.63(7) . . ?
C41 Ru3 HA 81.7(7) . . ?
C41 Ru3 HC 110.1(9) . . ?
C42 Ru3 Ru4 138.63(5) . . ?
C42 Ru3 C41 38.89(7) . . ?
C42 Ru3 C50 93.68(7) . . ?
C42 Ru3 C49 81.03(8) . . ?
C42 Ru3 HA 120.5(7) . . ?
C42 Ru3 HC 71.3(9) . . ?
C50 Ru3 Ru4 105.54(5) . . ?
C50 Ru3 HA 75.1(7) . . ?
C50 Ru3 HC 112.2(9) . . ?
C49 Ru3 Ru4 135.26(5) . . ?
C49 Ru3 C50 38.72(7) . . ?
C49 Ru3 HA 113.0(7) . . ?
C49 Ru3 HC 73.5(9) . . ?
HA Ru3 HC 166.6(11) . . ?
Ru2 Ru1 H 126.0(8) . . ?
Ru2 Ru1 HB 37.3(7) . . ?
N1 Ru1 Ru2 51.63(4) . . ?
N1 Ru1 N2 75.46(6) . . ?
N1 Ru1 C14 159.20(7) . . ?
N1 Ru1 C6 98.24(7) . . ?
N1 Ru1 C13 161.05(7) . . ?
N1 Ru1 C5 97.53(7) . . ?
N1 Ru1 H 89.4(8) . . ?
N1 Ru1 HB 78.8(7) . . ?
N2 Ru1 Ru2 51.30(4) . . ?
N2 Ru1 C14 98.86(7) . . ?
N2 Ru1 C6 160.93(7) . . ?
N2 Ru1 C13 99.03(7) . . ?
N2 Ru1 C5 158.34(7) . . ?
N2 Ru1 H 87.4(8) . . ?
N2 Ru1 HB 78.1(7) . . ?
C14 Ru1 Ru2 109.09(5) . . ?
C14 Ru1 H 110.5(8) . . ?
C14 Ru1 HB 80.5(7) . . ?
C6 Ru1 Ru2 137.45(5) . . ?
C6 Ru1 C14 92.98(7) . . ?
C6 Ru1 C13 81.06(7) . . ?
C6 Ru1 C5 38.89(7) . . ?
C6 Ru1 H 74.4(8) . . ?
C6 Ru1 HB 118.9(7) . . ?
C13 Ru1 Ru2 137.74(5) . . ?
C13 Ru1 C14 38.49(7) . . ?
C13 Ru1 C5 93.67(7) . . ?
C13 Ru1 H 72.1(8) . . ?
C13 Ru1 HB 118.3(7) . . ?
C5 Ru1 Ru2 108.22(5) . . ?
C5 Ru1 C14 80.36(7) . . ?
C5 Ru1 H 113.3(8) . . ?
C5 Ru1 HB 80.5(7) . . ?
H Ru1 HB 163.2(11) . . ?
Ru3 Ru4 HA 46.8(8) . . ?
N3 Ru4 Ru3 49.00(4) . . ?
N3 Ru4 C39 63.99(6) . . ?
N3 Ru4 C38 36.33(6) . . ?
N3 Ru4 HA 85.3(8) . . ?
N4 Ru4 Ru3 49.16(4) . . ?
N4 Ru4 N3 72.14(6) . . ?
N4 Ru4 C39 36.20(7) . . ?
N4 Ru4 C38 64.09(7) . . ?
N4 Ru4 HA 82.8(8) . . ?
C65 Ru4 Ru3 116.54(5) . . ?
C65 Ru4 N3 165.52(7) . . ?
C65 Ru4 N4 99.18(6) . . ?
C65 Ru4 C58 81.01(7) . . ?
C65 Ru4 C39 115.84(7) . . ?
C65 Ru4 C38 149.89(7) . . ?
C65 Ru4 HA 82.0(8) . . ?
C58 Ru4 Ru3 115.08(5) . . ?
C58 Ru4 N3 103.74(7) . . ?
C58 Ru4 N4 162.56(7) . . ?
C58 Ru4 C39 157.16(7) . . ?
C58 Ru4 C38 122.69(7) . . ?
C58 Ru4 HA 79.9(8) . . ?
C39 Ru4 Ru3 72.65(5) . . ?
C39 Ru4 HA 116.2(8) . . ?
C66 Ru4 Ru3 141.20(5) . . ?
C66 Ru4 N3 151.43(7) . . ?
C66 Ru4 N4 97.98(6) . . ?
C66 Ru4 C65 39.04(7) . . ?
C66 Ru4 C58 93.04(7) . . ?
C66 Ru4 C39 91.93(7) . . ?
C66 Ru4 C57 81.23(7) . . ?
C66 Ru4 C38 115.12(7) . . ?
C66 Ru4 HA 120.7(8) . . ?
C57 Ru4 Ru3 137.39(5) . . ?
C57 Ru4 N3 97.37(7) . . ?
C57 Ru4 N4 156.59(7) . . ?
C57 Ru4 C65 94.77(7) . . ?
C57 Ru4 C58 38.92(7) . . ?
C57 Ru4 C39 120.43(7) . . ?
C57 Ru4 C38 94.86(7) . . ?
C57 Ru4 HA 117.9(8) . . ?
C38 Ru4 Ru3 72.76(5) . . ?
C38 Ru4 C39 36.48(7) . . ?
C38 Ru4 HA 117.8(8) . . ?
Ru3 N3 Ru4 78.89(5) . . ?
C38 N3 Ru3 115.67(13) . . ?
C38 N3 Ru4 73.43(10) . . ?
C38 N3 C37 116.08(16) . . ?
C37 N3 Ru3 127.28(12) . . ?
C37 N3 Ru4 125.46(12) . . ?
Ru3 N4 Ru4 79.08(5) . . ?
C39 N4 Ru3 115.71(12) . . ?
C39 N4 Ru4 74.22(10) . . ?
C39 N4 C40 116.73(16) . . ?
C40 N4 Ru3 126.69(13) . . ?
C40 N4 Ru4 124.13(12) . . ?
Ru1 N1 Ru2 79.75(5) . . ?
C2 N1 Ru2 73.45(10) . . ?
C2 N1 Ru1 115.89(13) . . ?
C2 N1 C1 115.66(16) . . ?
C1 N1 Ru2 126.20(12) . . ?
C1 N1 Ru1 127.12(13) . . ?
Ru1 N2 Ru2 79.86(5) . . ?
C3 N2 Ru2 74.14(10) . . ?
C3 N2 Ru1 115.94(13) . . ?
C3 N2 C4 116.20(16) . . ?
C4 N2 Ru2 124.76(12) . . ?
C4 N2 Ru1 126.71(13) . . ?
Ru2 C22 H22 115.4 . . ?
C23 C22 Ru2 111.27(12) . . ?
C23 C22 H22 115.4 . . ?
C21 C22 Ru2 70.06(10) . . ?
C21 C22 H22 115.4 . . ?
C21 C22 C23 121.05(16) . . ?
C23 C28 C29 117.29(16) . . ?
C27 C28 C29 122.44(17) . . ?
C27 C28 C23 120.26(17) . . ?
Ru3 C41 H41 115.6 . . ?
C42 C41 Ru3 70.36(10) . . ?
C42 C41 H41 115.6 . . ?
C42 C41 C56 119.80(17) . . ?
C56 C41 Ru3 111.68(12) . . ?
C56 C41 H41 115.6 . . ?
Ru2 C29 H29 115.5 . . ?
C28 C29 Ru2 111.65(12) . . ?
C28 C29 H29 115.5 . . ?
C30 C29 Ru2 70.24(10) . . ?
C30 C29 C28 120.32(16) . . ?
C30 C29 H29 115.5 . . ?
Ru3 C42 H42 115.8 . . ?
C41 C42 Ru3 70.75(10) . . ?
C41 C42 H42 115.8 . . ?
C41 C42 C43 119.43(17) . . ?
C43 C42 Ru3 111.38(13) . . ?
C43 C42 H42 115.8 . . ?
Ru4 C65 H65 115.5 . . ?
C66 C65 Ru4 70.42(10) . . ?
C66 C65 H65 115.5 . . ?
C66 C65 C64 119.96(16) . . ?
C64 C65 Ru4 111.82(12) . . ?
C64 C65 H65 115.5 . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.66(18) . . ?
C55 C56 C41 122.47(17) . . ?
C55 C56 C51 119.93(17) . . ?
C51 C56 C41 117.59(16) . . ?
Ru2 C2 H2 122.4 . . ?
N1 C2 Ru2 70.11(10) . . ?
N1 C2 H2 122.4 . . ?
N1 C2 C3 115.00(18) . . ?
C3 C2 Ru2 71.85(11) . . ?
C3 C2 H2 122.4 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.26(19) . . ?
C33 C32 H32 119.9 . . ?
Ru1 C14 H14 115.6 . . ?
C13 C14 Ru1 70.19(11) . . ?
C13 C14 H14 115.6 . . ?
C13 C14 C15 120.31(17) . . ?
C15 C14 Ru1 111.51(12) . . ?
C15 C14 H14 115.6 . . ?
C32 C31 C30 122.32(17) . . ?
C32 C31 C36 119.82(18) . . ?
C36 C31 C30 117.73(16) . . ?
Ru1 C6 H6 115.2 . . ?
C5 C6 Ru1 70.99(10) . . ?
C5 C6 H6 115.2 . . ?
C5 C6 C7 121.11(17) . . ?
C7 C6 Ru1 111.31(12) . . ?
C7 C6 H6 115.2 . . ?
Ru1 C13 H13 115.3 . . ?
C14 C13 Ru1 71.32(11) . . ?
C14 C13 H13 115.3 . . ?
C14 C13 C12 120.83(17) . . ?
C12 C13 Ru1 110.88(13) . . ?
C12 C13 H13 115.3 . . ?
C28 C23 C22 117.95(16) . . ?
C24 C23 C22 122.93(17) . . ?
C24 C23 C28 119.12(18) . . ?
Ru2 C30 H30 114.6 . . ?
C29 C30 Ru2 70.73(10) . . ?
C29 C30 C31 123.52(16) . . ?
C29 C30 H30 114.6 . . ?
C31 C30 Ru2 110.74(12) . . ?
C31 C30 H30 114.6 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.14(18) . . ?
C26 C27 H27 119.9 . . ?
C56 C51 C50 117.94(17) . . ?
C52 C51 C56 119.15(18) . . ?
C52 C51 C50 122.90(17) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.25(19) . . ?
Ru2 C21 H21 114.8 . . ?
C22 C21 Ru2 71.07(10) . . ?
C22 C21 H21 114.8 . . ?
C22 C21 C36 122.94(17) . . ?
C36 C21 Ru2 110.61(12) . . ?
C36 C21 H21 114.8 . . ?
C19 C20 C5 122.59(17) . . ?
C15 C20 C5 117.74(17) . . ?
C15 C20 C19 119.64(18) . . ?
Ru4 C58 H58 115.2 . . ?
C57 C58 Ru4 70.32(10) . . ?
C57 C58 H58 115.2 . . ?
C57 C58 C59 121.83(17) . . ?
C59 C58 Ru4 110.94(12) . . ?
C59 C58 H58 115.2 . . ?
Ru2 C3 H3 122.4 . . ?
N2 C3 Ru2 69.58(10) . . ?
N2 C3 C2 114.90(17) . . ?
N2 C3 H3 122.4 . . ?
C2 C3 Ru2 71.51(11) . . ?
C2 C3 H3 122.4 . . ?
C68 C67 C66 122.42(17) . . ?
C68 C67 C72 119.62(18) . . ?
C72 C67 C66 117.74(16) . . ?
Ru4 C39 H39 122.2 . . ?
N4 C39 Ru4 69.58(10) . . ?
N4 C39 H39 122.2 . . ?
N4 C39 C38 115.20(17) . . ?
C38 C39 Ru4 71.52(11) . . ?
C38 C39 H39 122.2 . . ?
Ru4 C66 H66 114.8 . . ?
C65 C66 Ru4 70.54(10) . . ?
C65 C66 C67 122.97(16) . . ?
C65 C66 H66 114.8 . . ?
C67 C66 Ru4 110.88(12) . . ?
C67 C66 H66 114.8 . . ?
Ru1 C5 H5 115.6 . . ?
C6 C5 Ru1 70.11(10) . . ?
C6 C5 C20 119.98(16) . . ?
C6 C5 H5 115.6 . . ?
C20 C5 Ru1 111.90(12) . . ?
C20 C5 H5 115.6 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.46(19) . . ?
C18 C19 H19 119.8 . . ?
C20 C15 C14 117.63(17) . . ?
C20 C15 C16 119.75(19) . . ?
C16 C15 C14 122.60(18) . . ?
Ru4 C57 H57 114.9 . . ?
C58 C57 Ru4 70.76(10) . . ?
C58 C57 H57 114.9 . . ?
C58 C57 C72 122.48(17) . . ?
C72 C57 Ru4 110.81(12) . . ?
C72 C57 H57 114.9 . . ?
Ru3 C50 H50 115.5 . . ?
C51 C50 Ru3 110.85(12) . . ?
C51 C50 H50 115.5 . . ?
C49 C50 Ru3 70.44(11) . . ?
C49 C50 C51 120.90(17) . . ?
C49 C50 H50 115.5 . . ?
Ru4 C38 H38 122.2 . . ?
N3 C38 Ru4 70.23(10) . . ?
N3 C38 C39 115.29(17) . . ?
N3 C38 H38 122.2 . . ?
C39 C38 Ru4 72.00(11) . . ?
C39 C38 H38 122.2 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.35(19) . . ?
C25 C26 H26 120.3 . . ?
C63 C64 C65 122.31(17) . . ?
C63 C64 C59 120.58(18) . . ?
C59 C64 C65 117.10(16) . . ?
C31 C36 C21 117.67(17) . . ?
C35 C36 C31 119.52(18) . . ?
C35 C36 C21 122.70(18) . . ?
C7 C12 C13 117.74(17) . . ?
C11 C12 C13 122.59(19) . . ?
C11 C12 C7 119.66(18) . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C7 C6 117.61(17) . . ?
C12 C7 C8 119.75(19) . . ?
C8 C7 C6 122.64(18) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.96(18) . . ?
C24 C25 H25 119.5 . . ?
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 . . ?
Ru3 C49 H49 115.5 . . ?
C50 C49 Ru3 70.84(11) . . ?
C50 C49 H49 115.5 . . ?
C50 C49 C48 120.21(17) . . ?
C48 C49 Ru3 111.17(13) . . ?
C48 C49 H49 115.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.46(19) . . ?
C34 C35 H35 119.8 . . ?
C48 C43 C42 117.86(17) . . ?
C48 C43 C44 119.8(2) . . ?
C44 C43 C42 122.26(19) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 119.99(19) . . ?
C33 C34 H34 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.03(19) . . ?
C62 C63 H63 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.65(18) . . ?
C53 C52 H52 119.7 . . ?
C67 C72 C57 117.42(17) . . ?
C71 C72 C67 119.80(18) . . ?
C71 C72 C57 122.70(18) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.92(19) . . ?
C34 C33 H33 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 119.9(2) . . ?
C61 C60 H60 120.0 . . ?
C43 C48 C49 117.64(18) . . ?
C47 C48 C49 122.29(19) . . ?
C47 C48 C43 119.99(19) . . ?
C64 C59 C58 118.06(16) . . ?
C60 C59 C58 122.75(18) . . ?
C60 C59 C64 119.19(18) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 C55 119.44(19) . . ?
C53 C54 H54 120.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.16(19) . . ?
C25 C24 H24 119.9 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.81(19) . . ?
C70 C69 H69 120.1 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.14(19) . . ?
C54 C53 H53 119.9 . . ?
C63 C62 H62 120.2 . . ?
C61 C62 C63 119.51(19) . . ?
C61 C62 H62 120.2 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.76(19) . . ?
C62 C61 H61 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C17 C18 H18 120.1 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 119.9(2) . . ?
C46 C47 H47 120.0 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.0(2) . . ?
C70 C71 H71 120.0 . . ?
C69 C70 C71 120.47(19) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C80 C79 H79 119.9 . . ?
C84 C79 H79 119.9 . . ?
C84 C79 C80 120.2(3) . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.1(2) . . ?
C45 C46 H46 120.0 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(3) . . ?
C81 C80 H80 119.9 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.3(3) . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.8(3) . . ?
C77 C76 H76 120.1 . . ?
C74 C75 H75 120.3 . . ?
C76 C75 C74 119.5(3) . . ?
C76 C75 H75 120.3 . . ?
C74 C73 H73 119.9 . . ?
C78 C73 C74 120.1(3) . . ?
C78 C73 H73 119.9 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.3(3) . . ?
C78 C77 H77 119.8 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.1(3) . . ?
C82 C81 H81 120.0 . . ?
C73 C78 C77 120.0(3) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C84 H84 120.1 . . ?
C79 C84 C83 119.7(3) . . ?
C83 C84 H84 120.1 . . ?
C81 C82 H82 120.4 . . ?
C81 C82 C83 119.1(3) . . ?
C83 C82 H82 120.4 . . ?
C84 C83 C82 120.6(3) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_xy_341_0m
_database_code_depnum_ccdc_archive 'CCDC 1535559'
_audit_update_record             
;
2017-03-01 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
# Added during the CSD deposition process: Wednesday 01 March 2017 04:54 PM
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT201_mo_xy_341_0m        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: This is caused by THF molecular disorders. 
;
# Added during the CSD deposition process: Wednesday 01 March 2017 04:52 PM
# end Validation Reply Form

_audit_creation_date             2017-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C48 H55.04 K N2 O6 Ru2, C20 H37.49 K O8, C4 H8 O, C1.94 H3.3 O0.58, C2.06 H4.12 O0.42'
_chemical_formula_sum            'C76 H107.92 K2 N2 O16 Ru2'
_chemical_formula_weight         1585.90
_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'
K K 0.2009 0.2494 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8109(8)
_cell_length_b                   28.5059(14)
_cell_length_c                   19.5850(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.4431(19)
_cell_angle_gamma                90
_cell_volume                     7708.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    102
_cell_measurement_theta_max      29.365
_cell_measurement_theta_min      1.7568
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            218987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      101.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16803
_reflns_number_total             19137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.073
_refine_diff_density_min         -2.675
_refine_diff_density_rms         0.133
_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     890
_refine_ls_number_reflns         19137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+14.1727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(H66C)=Sof(H66D)=1-FVAR(2)
 Sof(H68C)=Sof(H68D)=Sof(H69A)=Sof(H69B)=1-FVAR(3)
 Sof(H73A)=Sof(H73B)=1-FVAR(4)
 Sof(H72A)=Sof(H72B)=1-FVAR(5)
 Sof(H46C)=Sof(H46D)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=1-FVAR(6)
 Sof(C1A)=Sof(H1AB)=Sof(H1AC)=FVAR(6)
 Sof(O9A)=1-FVAR(7)
 Sof(O9)=FVAR(7)
 Sof(C71A)=Sof(H71C)=Sof(H71D)=1-FVAR(8)
 Sof(C71)=Sof(H71A)=Sof(H71B)=FVAR(8)
 Sof(C73A)=Sof(H73C)=Sof(H73D)=1-FVAR(9)
 Sof(C73)=FVAR(9)
 Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(10)
 Sof(C72)=FVAR(10)
 Sof(H66A)=Sof(H66B)=Sof(O8A)=1-FVAR(11)
 Sof(O8)=FVAR(11)
 Sof(H68A)=Sof(H68B)=Sof(C69A)=Sof(H69C)=Sof(H69D)=1-FVAR(12)
 Sof(C69)=FVAR(12)
 Sof(H48C)=Sof(H48D)=Sof(O3A)=1-FVAR(13)
 Sof(O3)=Sof(H48A)=Sof(H48B)=FVAR(13)
 Sof(C70A)=Sof(H70A)=Sof(H70B)=1-FVAR(14)
 Sof(C70)=FVAR(14)
 Sof(O0AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C3A)=Sof(H3AB)=Sof(H3AC)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=1-FVAR(15)
 Sof(O0AA)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 FVAR(15)
 Sof(C2A)=Sof(H2AB)=Sof(H2AC)=1-FVAR(16)
 Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(16)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C5(H5), C6(H6), C22(H22), C30(H30), C29(H29), C21(H21),
 C43(H43)
3.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C45(H45A,H45B), C60(H60A,H60B), C61(H61A,H61B), C59(H59A,
 H59B), C40(H40A,H40B), C44(H44A,H44B), C53(H53A,H53B), C56(H56A,H56B),
 C42(H42A,H42B), C54(H54A,H54B), C41(H41A,H41B), C55(H55A,H55B), C39(H39A,H39B),
  C50(H50A,H50B), C38(H38A,H38B), C49(H49A,H49B), C52(H52A,H52B), C57(H57A,
 H57B), C46(H46A,H46B), C46(H46C,H46D), C51(H51A,H51B), C1A(H1AB,H1AC),
 C66(H66C,H66D), C66(H66A,H66B), C67(H67A,H67B), C68(H68C,H68D), C68(H68A,H68B),
  C69(H69A,H69B), C73(H73A,H73B), C72(H72A,H72B), C71(H71A,H71B), C64(H64A,
 H64B), C65(H65A,H65B), C63(H63A,H63B), C62(H62A,H62B), C48(H48A,H48B),
 C48(H48C,H48D), C1B(H1BA,H1BB), C71A(H71C,H71D), C73A(H73C,H73D), C72A(H72C,
 H72D), C69A(H69C,H69D), C70A(H70A,H70B), C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B),
  C9A(H9AA,H9AB), C3A(H3AB,H3AC), C1C(H1CA,H1CB), C2A(H2AB,H2AC)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C19(H19), C8(H8), C27(H27), C18(H18), C10(H10), C3AA(H3AA),
 C11(H11), C35(H35), C16(H16), C25(H25), C26(H26), C17(H17), C32(H32), C34(H34),
  C33(H33), C1(H1)
3.d Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25858(2) 0.69058(2) 0.03352(2) 0.01117(6) Uani 1 1 d . . . . .
Ru2 Ru 0.25302(2) 0.59357(2) 0.00440(2) 0.00968(6) Uani 1 1 d . . . . .
K1 K 0.24550(5) 0.55676(2) 0.19265(3) 0.01926(13) Uani 1 1 d . . . . .
K2 K 0.27707(4) 0.28609(2) 0.26579(3) 0.01905(13) Uani 1 1 d . . . . .
O1 O 0.29269(15) 0.46439(7) 0.13828(10) 0.0183(4) Uani 1 1 d . . . . .
O6 O 0.09834(15) 0.49240(7) 0.15968(11) 0.0197(4) Uani 1 1 d . . . . .
O13 O 0.14426(16) 0.32698(8) 0.16992(10) 0.0202(4) Uani 1 1 d . . . . .
O12 O 0.33897(16) 0.31044(7) 0.13343(11) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.16118(17) 0.62335(8) 0.07315(12) 0.0167(5) Uani 1 1 d . . . . .
O5 O 0.07062(16) 0.53398(8) 0.28551(11) 0.0241(5) Uani 1 1 d . . . . .
C12 C 0.2016(2) 0.59681(9) -0.14536(13) 0.0134(5) Uani 1 1 d . . . . .
O14 O 0.07795(15) 0.27550(8) 0.28530(11) 0.0236(5) Uani 1 1 d . . . . .
O15 O 0.21128(16) 0.25448(8) 0.39254(12) 0.0252(5) Uani 1 1 d . . . . .
O16 O 0.40728(16) 0.24355(8) 0.36176(11) 0.0230(4) Uani 1 1 d . . . . .
O11 O 0.47389(15) 0.29136(8) 0.24571(11) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.3028(2) 0.59505(9) -0.14408(13) 0.0127(5) Uani 1 1 d . . . . .
O4 O 0.20966(18) 0.60114(8) 0.32607(11) 0.0260(5) Uani 1 1 d . . . . .
C13 C 0.15309(19) 0.59126(9) -0.07884(13) 0.0128(5) Uani 1 1 d . . . . .
H13 H 0.0940 0.6111 -0.0734 0.015 Uiso 1 1 calc R . . . .
C20 C 0.3015(2) 0.50289(9) -0.06517(13) 0.0133(5) Uani 1 1 d . . . . .
C15 C 0.19952(19) 0.50380(9) -0.06810(13) 0.0128(5) Uani 1 1 d . . . . .
N1 N 0.34855(17) 0.62767(8) 0.07145(11) 0.0139(4) Uani 1 1 d . . . . .
C24 C 0.4448(2) 0.80530(10) -0.02774(14) 0.0181(6) Uani 1 1 d . . . . .
H24 H 0.4901 0.7935 -0.0592 0.022 Uiso 1 1 calc R . . . .
C14 C 0.15201(18) 0.54699(9) -0.04227(13) 0.0124(5) Uani 1 1 d . . . . .
H14 H 0.0924 0.5413 -0.0156 0.015 Uiso 1 1 calc R . . . .
C19 C 0.3493(2) 0.46093(10) -0.07991(14) 0.0171(5) Uani 1 1 d . . . . .
H19 H 0.4181 0.4600 -0.0779 0.020 Uiso 1 1 calc R . . . .
C8 C 0.3533(2) 0.60394(10) -0.20381(14) 0.0175(5) Uani 1 1 d . . . . .
H8 H 0.4220 0.6021 -0.2030 0.021 Uiso 1 1 calc R . . . .
C28 C 0.3016(2) 0.79399(10) 0.03951(14) 0.0165(5) Uani 1 1 d . . . . .
C5 C 0.35172(18) 0.54534(9) -0.03828(13) 0.0116(5) Uani 1 1 d . . . . .
H5 H 0.4116 0.5392 -0.0100 0.014 Uiso 1 1 calc R . . . .
C6 C 0.35116(18) 0.58930(9) -0.07591(13) 0.0105(5) Uani 1 1 d . . . . .
H6 H 0.4110 0.6086 -0.0690 0.013 Uiso 1 1 calc R . . . .
C27 C 0.3100(2) 0.84043(10) 0.06145(15) 0.0198(6) Uani 1 1 d . . . . .
H27 H 0.2627 0.8530 0.0908 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2979(2) 0.42044(11) -0.09749(16) 0.0222(6) Uani 1 1 d . . . . .
H18 H 0.3315 0.3922 -0.1071 0.027 Uiso 1 1 calc R . . . .
C36 C 0.2121(2) 0.74031(10) -0.09882(14) 0.0175(5) Uani 1 1 d . . . . .
C10 C 0.2035(2) 0.61734(12) -0.26601(15) 0.0248(6) Uani 1 1 d . . . . .
H10 H 0.1693 0.6251 -0.3072 0.030 Uiso 1 1 calc R . . . .
C0AA C 0.4542(2) 0.62726(10) 0.07285(15) 0.0177(5) Uani 1 1 d . . . . .
H0AA H 0.4773 0.6218 0.0266 0.027 Uiso 1 1 calc GR . . . .
H0AB H 0.4777 0.6022 0.1032 0.027 Uiso 1 1 calc GR . . . .
H0AC H 0.4785 0.6575 0.0897 0.027 Uiso 1 1 calc GR . . . .
C3AA C 0.3039(2) 0.61551(12) -0.26443(15) 0.0235(6) Uani 1 1 d . . . . .
H3AA H 0.3388 0.6221 -0.3045 0.028 Uiso 1 1 calc R . . . .
C11 C 0.1528(2) 0.60768(11) -0.20664(15) 0.0193(6) Uani 1 1 d . . . . .
H11 H 0.0840 0.6085 -0.2081 0.023 Uiso 1 1 calc R . . . .
C23 C 0.3697(2) 0.77646(9) -0.00604(13) 0.0142(5) Uani 1 1 d . . . . .
C35 C 0.2042(3) 0.75193(12) -0.16838(16) 0.0280(7) Uani 1 1 d . . . . .
H35 H 0.2493 0.7396 -0.1995 0.034 Uiso 1 1 calc R . . . .
C58 C 0.2773(2) 0.34380(11) 0.10027(15) 0.0222(6) Uani 1 1 d . . . . .
H58A H 0.2973 0.3483 0.0525 0.027 Uiso 1 1 calc R . . . .
H58B H 0.2824 0.3744 0.1241 0.027 Uiso 1 1 calc R . . . .
C45 C 0.4581(2) 0.47929(11) 0.16780(17) 0.0246(6) Uani 1 1 d . . . . .
H45A H 0.4516 0.4553 0.2040 0.030 Uiso 1 1 calc R . . . .
H45B H 0.5250 0.4780 0.1508 0.030 Uiso 1 1 calc R . . . .
C22 C 0.3613(2) 0.72549(9) -0.02295(13) 0.0140(5) Uani 1 1 d . . . . .
H22 H 0.4247 0.7088 -0.0259 0.017 Uiso 1 1 calc R . . . .
C16 C 0.1484(2) 0.46318(10) -0.08594(14) 0.0170(5) Uani 1 1 d . . . . .
H16 H 0.0796 0.4638 -0.0880 0.020 Uiso 1 1 calc R . . . .
C31 C 0.1445(2) 0.75843(10) -0.05347(15) 0.0179(5) Uani 1 1 d . . . . .
C25 C 0.4540(2) 0.85131(11) -0.00355(15) 0.0223(6) Uani 1 1 d . . . . .
H25 H 0.5060 0.8705 -0.0176 0.027 Uiso 1 1 calc R . . . .
C60 C 0.0482(2) 0.30912(12) 0.17516(17) 0.0249(6) Uani 1 1 d . . . . .
H60A H 0.0449 0.2767 0.1572 0.030 Uiso 1 1 calc R . . . .
H60B H 0.0024 0.3288 0.1480 0.030 Uiso 1 1 calc R . . . .
C61 C 0.0214(2) 0.30964(12) 0.24915(16) 0.0228(6) Uani 1 1 d . . . . .
H61A H 0.0337 0.3411 0.2688 0.027 Uiso 1 1 calc R . . . .
H61B H -0.0483 0.3024 0.2533 0.027 Uiso 1 1 calc R . . . .
C59 C 0.1746(2) 0.32638(11) 0.10125(15) 0.0230(6) Uani 1 1 d . . . . .
H59A H 0.1321 0.3469 0.0727 0.028 Uiso 1 1 calc R . . . .
H59B H 0.1708 0.2941 0.0828 0.028 Uiso 1 1 calc R . . . .
C4 C 0.0555(2) 0.62508(11) 0.07168(16) 0.0222(6) Uani 1 1 d . . . . .
H4A H 0.0340 0.6578 0.0677 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.0312 0.6115 0.1139 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.0303 0.6072 0.0324 0.033 Uiso 1 1 calc GR . . . .
C40 C -0.0091(2) 0.52222(12) 0.24143(17) 0.0247(6) Uani 1 1 d . . . . .
H40A H -0.0253 0.5491 0.2112 0.030 Uiso 1 1 calc R . . . .
H40B H -0.0665 0.5149 0.2687 0.030 Uiso 1 1 calc R . . . .
C44 C 0.3868(2) 0.47015(11) 0.11066(16) 0.0230(6) Uani 1 1 d . . . . .
H44A H 0.3863 0.4968 0.0782 0.028 Uiso 1 1 calc R . . . .
H44B H 0.4052 0.4414 0.0857 0.028 Uiso 1 1 calc R . . . .
C30 C 0.1531(2) 0.74232(9) 0.01870(14) 0.0158(5) Uani 1 1 d . . . . .
H30 H 0.0900 0.7357 0.0408 0.019 Uiso 1 1 calc R . . . .
C53 C 0.3753(2) 0.24462(14) 0.42998(16) 0.0287(7) Uani 1 1 d . . . . .
H53A H 0.3755 0.2773 0.4471 0.034 Uiso 1 1 calc R . . . .
H53B H 0.4192 0.2257 0.4597 0.034 Uiso 1 1 calc R . . . .
C56 C 0.4984(2) 0.29175(12) 0.17546(17) 0.0264(7) Uani 1 1 d . . . . .
H56A H 0.4882 0.2602 0.1555 0.032 Uiso 1 1 calc R . . . .
H56B H 0.5675 0.3002 0.1710 0.032 Uiso 1 1 calc R . . . .
C42 C 0.1237(2) 0.45446(10) 0.11568(15) 0.0214(6) Uani 1 1 d . . . . .
H42A H 0.0735 0.4506 0.0791 0.026 Uiso 1 1 calc R . . . .
H42B H 0.1279 0.4249 0.1420 0.026 Uiso 1 1 calc R . . . .
O2 O 0.43863(18) 0.52457(9) 0.19426(14) 0.0358(6) Uani 1 1 d . . . . .
C1AA C 0.3072(2) 0.65280(10) 0.12429(13) 0.0157(5) Uani 1 1 d . . . . .
C54 C 0.5048(2) 0.26037(12) 0.35722(16) 0.0238(6) Uani 1 1 d . . . . .
H54A H 0.5492 0.2403 0.3849 0.029 Uiso 1 1 calc R . . . .
H54B H 0.5093 0.2929 0.3749 0.029 Uiso 1 1 calc R . . . .
C26 C 0.3861(2) 0.86863(11) 0.04124(16) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.3918 0.8998 0.0581 0.029 Uiso 1 1 calc R . . . .
C41 C 0.0177(2) 0.48043(11) 0.19942(16) 0.0213(6) Uani 1 1 d . . . . .
H41A H 0.0342 0.4536 0.2297 0.026 Uiso 1 1 calc R . . . .
H41B H -0.0377 0.4712 0.1692 0.026 Uiso 1 1 calc R . . . .
C17 C 0.1972(2) 0.42156(10) -0.10085(16) 0.0211(6) Uani 1 1 d . . . . .
H17 H 0.1617 0.3942 -0.1132 0.025 Uiso 1 1 calc R . . . .
C29 C 0.2287(2) 0.76016(9) 0.06454(14) 0.0155(5) Uani 1 1 d . . . . .
H29 H 0.2103 0.7640 0.1133 0.019 Uiso 1 1 calc R . . . .
C55 C 0.5326(2) 0.25910(12) 0.28370(17) 0.0261(7) Uani 1 1 d . . . . .
H55A H 0.6018 0.2676 0.2798 0.031 Uiso 1 1 calc R . . . .
H55B H 0.5235 0.2270 0.2652 0.031 Uiso 1 1 calc R . . . .
C2AA C 0.2055(2) 0.65258(10) 0.12231(14) 0.0179(6) Uani 1 1 d . . . . .
C39 C 0.0484(3) 0.57250(13) 0.32775(18) 0.0309(7) Uani 1 1 d . . . . .
H39A H -0.0054 0.5641 0.3579 0.037 Uiso 1 1 calc R . . . .
H39B H 0.0277 0.5996 0.2993 0.037 Uiso 1 1 calc R . . . .
C50 C 0.0518(3) 0.27311(16) 0.35477(19) 0.0361(9) Uani 1 1 d . . . . .
H50A H -0.0172 0.2640 0.3578 0.043 Uiso 1 1 calc R . . . .
H50B H 0.0601 0.3043 0.3765 0.043 Uiso 1 1 calc R . . . .
C38 C 0.1364(3) 0.58531(12) 0.36994(17) 0.0294(7) Uani 1 1 d . . . . .
H38A H 0.1202 0.6104 0.4028 0.035 Uiso 1 1 calc R . . . .
H38B H 0.1597 0.5576 0.3961 0.035 Uiso 1 1 calc R . . . .
C49 C 0.2874(3) 0.62270(12) 0.36441(16) 0.0300(7) Uani 1 1 d . . . . .
H49A H 0.3116 0.6012 0.4007 0.036 Uiso 1 1 calc R . . . .
H49B H 0.2646 0.6519 0.3862 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2857(2) 0.70799(9) -0.06986(13) 0.0152(5) Uani 1 1 d . . . . .
H21 H 0.3046 0.6813 -0.0999 0.018 Uiso 1 1 calc R . . . .
C43 C 0.2194(2) 0.46517(11) 0.08511(15) 0.0213(6) Uani 1 1 d . . . . .
H43 H 0.2320 0.4661 0.0351 0.026 Uiso 1 1 calc R . . . .
C32 C 0.0710(3) 0.78849(11) -0.07787(19) 0.0282(7) Uani 1 1 d . . . . .
H32 H 0.0259 0.8012 -0.0471 0.034 Uiso 1 1 calc R . . . .
C52 C 0.2747(3) 0.22492(13) 0.43117(18) 0.0311(8) Uani 1 1 d . . . . .
H52A H 0.2740 0.1929 0.4115 0.037 Uiso 1 1 calc R . . . .
H52B H 0.2530 0.2229 0.4789 0.037 Uiso 1 1 calc R . . . .
C57 C 0.4358(2) 0.32682(12) 0.13815(17) 0.0267(7) Uani 1 1 d . . . . .
H57A H 0.4380 0.3572 0.1627 0.032 Uiso 1 1 calc R . . . .
H57B H 0.4607 0.3319 0.0917 0.032 Uiso 1 1 calc R . . . .
C46 C 0.5099(2) 0.53981(14) 0.24326(19) 0.0322(8) Uani 1 1 d . . . . .
H46A H 0.5750 0.5384 0.2233 0.039 Uiso 0.73(6) 1 calc R . P A 1
H46B H 0.5095 0.5191 0.2838 0.039 Uiso 0.73(6) 1 calc R . P A 1
H46C H 0.5602 0.5586 0.2208 0.039 Uiso 0.292(11) 1 calc R . P B 2
H46D H 0.5414 0.5124 0.2656 0.039 Uiso 0.292(11) 1 calc R . P B 2
C51 C 0.1142(2) 0.23783(15) 0.3912(2) 0.0358(9) Uani 1 1 d . . . . .
H51A H 0.0919 0.2334 0.4384 0.043 Uiso 1 1 calc R . . . .
H51B H 0.1104 0.2073 0.3673 0.043 Uiso 1 1 calc R . . . .
C34 C 0.1304(3) 0.78153(13) -0.19192(19) 0.0383(9) Uani 1 1 d . . . . .
H34 H 0.1257 0.7893 -0.2390 0.046 Uiso 1 1 calc R . . . .
C1A C 0.4881(4) 0.58812(18) 0.2634(3) 0.0298(14) Uiso 0.708(11) 1 d . . P B 1
H1AB H 0.5377 0.5999 0.2965 0.036 Uiso 0.708(11) 1 calc R . P B 1
H1AC H 0.4861 0.6090 0.2231 0.036 Uiso 0.708(11) 1 calc R . P B 1
C33 C 0.0639(3) 0.79974(13) -0.1471(2) 0.0371(9) Uani 1 1 d . . . . .
H33 H 0.0135 0.8198 -0.1636 0.045 Uiso 1 1 calc R . . . .
O3 O 0.3958(3) 0.58616(13) 0.29388(19) 0.0246(11) Uiso 0.675(11) 1 d . . P B 1
C66 C 0.2489(4) 0.41443(16) 0.2929(3) 0.0487(11) Uani 1 1 d . . . . .
H66C H 0.1796 0.4233 0.2913 0.058 Uiso 0.43(7) 1 calc R . P C 2
H66D H 0.2698 0.4098 0.2454 0.058 Uiso 0.43(7) 1 calc R . P C 2
H66A H 0.1875 0.4092 0.3168 0.058 Uiso 0.390(11) 1 calc R . P D 1
H66B H 0.2344 0.4210 0.2441 0.058 Uiso 0.390(11) 1 calc R . P D 1
C67 C 0.3072(4) 0.45315(17) 0.3256(3) 0.0520(11) Uani 1 1 d . . . . .
H67A H 0.2671 0.4720 0.3566 0.062 Uiso 1 1 calc R . . . .
H67B H 0.3347 0.4741 0.2907 0.062 Uiso 1 1 calc R . . . .
O8 O 0.2603(4) 0.37279(17) 0.3291(3) 0.0393(16) Uiso 0.610(11) 1 d . . P D 2
C68 C 0.3863(5) 0.4274(3) 0.3650(3) 0.0774(18) Uani 1 1 d . . . . .
H68C H 0.4078 0.4448 0.4064 0.093 Uiso 0.50(5) 1 calc R . P E 2
H68D H 0.4428 0.4208 0.3364 0.093 Uiso 0.50(5) 1 calc R . P E 2
H68A H 0.4485 0.4443 0.3605 0.093 Uiso 0.393(13) 1 calc R . P F 1
H68B H 0.3707 0.4264 0.4140 0.093 Uiso 0.393(13) 1 calc R . P F 1
C69 C 0.3290(6) 0.3808(3) 0.3834(4) 0.052(2) Uiso 0.607(13) 1 d . . P D 2
H69A H 0.3743 0.3539 0.3877 0.062 Uiso 0.50(5) 1 calc R . P E 2
H69B H 0.2956 0.3846 0.4271 0.062 Uiso 0.50(5) 1 calc R . P E 2
O9 O 0.3228(5) 0.19900(19) 0.2074(3) 0.041(2) Uiso 0.549(14) 1 d . . P D 2
C70 C 0.2740(10) 0.1645(3) 0.2494(4) 0.069(3) Uiso 0.78(3) 1 d . . P D 1
C73 C 0.3066(7) 0.1858(3) 0.1390(4) 0.048(3) Uiso 0.65(2) 1 d . . P D 2
H73A H 0.3547 0.1623 0.1244 0.057 Uiso 0.47(7) 1 calc R . P G 2
H73B H 0.3085 0.2133 0.1081 0.057 Uiso 0.47(7) 1 calc R . P G 2
C72 C 0.2022(8) 0.1641(4) 0.1408(5) 0.065(3) Uiso 0.581(17) 1 d . . P D 2
H72A H 0.1530 0.1856 0.1206 0.078 Uiso 0.67(7) 1 calc R . P H 2
H72B H 0.1988 0.1335 0.1168 0.078 Uiso 0.67(7) 1 calc R . P H 2
C71 C 0.1905(8) 0.1584(4) 0.2176(6) 0.070(4) Uiso 0.583(17) 1 d . . P D 2
H71A H 0.1586 0.1285 0.2293 0.083 Uiso 0.583(17) 1 calc R . P D 2
H71B H 0.1550 0.1850 0.2378 0.083 Uiso 0.583(17) 1 calc R . P D 2
C64 C -0.0377(3) 0.39075(17) 0.4454(2) 0.0450(10) Uani 1 1 d . . . . .
H64A H -0.0517 0.3593 0.4263 0.054 Uiso 1 1 calc R . . . .
H64B H -0.0944 0.4019 0.4707 0.054 Uiso 1 1 calc R . . . .
C65 C 0.0521(4) 0.39051(18) 0.4898(3) 0.0509(11) Uani 1 1 d . . . . .
H65A H 0.0362 0.3822 0.5373 0.061 Uiso 1 1 calc R . . . .
H65B H 0.0989 0.3672 0.4728 0.061 Uiso 1 1 calc R . . . .
O7 O 0.0920(4) 0.43601(17) 0.4875(2) 0.0913(16) Uani 1 1 d . . . . .
C63 C -0.0103(5) 0.4246(2) 0.3910(3) 0.0709(16) Uani 1 1 d . . . . .
H63A H -0.0684 0.4398 0.3703 0.085 Uiso 1 1 calc R . . . .
H63B H 0.0259 0.4087 0.3547 0.085 Uiso 1 1 calc R . . . .
C62 C 0.0525(5) 0.4596(2) 0.4285(3) 0.0698(16) Uani 1 1 d . . . . .
H62A H 0.1051 0.4706 0.3990 0.084 Uiso 1 1 calc R . . . .
H62B H 0.0137 0.4871 0.4423 0.084 Uiso 1 1 calc R . . . .
H2AA H 0.167(2) 0.6677(12) 0.1557(18) 0.014(8) Uiso 1 1 d . . . . .
H1AA H 0.349(3) 0.6693(15) 0.161(2) 0.034(11) Uiso 1 1 d . . . . .
C48 C 0.3653(3) 0.63342(15) 0.3169(2) 0.0385(8) Uiso 1 1 d . . . . .
H48A H 0.4194 0.6502 0.3403 0.046 Uiso 0.675(11) 1 calc R . P B 1
H48B H 0.3410 0.6526 0.2780 0.046 Uiso 0.675(11) 1 calc R . P B 1
H48C H 0.3451 0.6631 0.2944 0.046 Uiso 0.325(11) 1 calc R . P B 2
H48D H 0.4219 0.6415 0.3466 0.046 Uiso 0.325(11) 1 calc R . P B 2
C1B C 0.4533(8) 0.5724(4) 0.3011(6) 0.024(3) Uiso 0.292(11) 1 d . . P B 2
H1BA H 0.4086 0.5527 0.3276 0.029 Uiso 0.292(11) 1 calc R . P B 2
H1BB H 0.5010 0.5869 0.3333 0.029 Uiso 0.292(11) 1 calc R . P B 2
O9A O 0.2618(9) 0.2042(4) 0.2001(5) 0.074(4) Uiso 0.451(14) 1 d . . P D 1
C71A C 0.2319(14) 0.1264(8) 0.1955(10) 0.092(7) Uiso 0.417(17) 1 d . . P D 1
H71C H 0.1602 0.1264 0.1946 0.111 Uiso 0.417(17) 1 calc R . P D 1
H71D H 0.2553 0.0945 0.2072 0.111 Uiso 0.417(17) 1 calc R . P D 1
C73A C 0.2512(16) 0.1931(6) 0.1278(9) 0.063(6) Uiso 0.35(2) 1 d . . P D 1
H73C H 0.1838 0.1991 0.1116 0.075 Uiso 0.35(2) 1 calc R . P D 1
H73D H 0.2953 0.2128 0.1010 0.075 Uiso 0.35(2) 1 calc R . P D 1
C72A C 0.2749(16) 0.1440(7) 0.1192(11) 0.097(7) Uiso 0.419(17) 1 d . . P D 1
H72C H 0.3454 0.1386 0.1156 0.117 Uiso 0.419(17) 1 calc R . P D 1
H72D H 0.2397 0.1295 0.0799 0.117 Uiso 0.419(17) 1 calc R . P D 1
O8A O 0.3124(6) 0.3761(3) 0.3012(4) 0.044(3) Uiso 0.390(11) 1 d . . P D 1
C69A C 0.3943(10) 0.3875(5) 0.3434(7) 0.055(4) Uiso 0.393(13) 1 d . . P D 1
H69C H 0.3993 0.3653 0.3821 0.066 Uiso 0.393(13) 1 calc R . P F 1
H69D H 0.4540 0.3849 0.3167 0.066 Uiso 0.393(13) 1 calc R . P F 1
O3A O 0.4024(5) 0.6066(3) 0.2654(4) 0.029(3) Uiso 0.325(11) 1 d . . P B 2
C70A C 0.322(3) 0.1588(10) 0.2424(15) 0.062(10) Uiso 0.22(3) 1 d . . P D 2
H70A H 0.3359 0.1621 0.2920 0.074 Uiso 0.22(3) 1 calc R . P D 2
H70B H 0.3604 0.1332 0.2222 0.074 Uiso 0.22(3) 1 calc R . P D 2
O0AA O 0.3520(9) 0.0348(5) 0.1200(6) 0.114(4) Uiso 0.580(11) 1 d . . P I 1
C1 C 0.2440(8) -0.0178(4) 0.0694(6) 0.066(3) Uiso 0.580(11) 1 d . . P I 1
H1 H 0.1993 -0.0430 0.0647 0.080 Uiso 0.580(11) 1 calc R . P I 1
C2 C 0.3128(16) -0.0013(8) 0.0081(16) 0.037(10) Uiso 0.20(4) 1 d . . P I 1
H2A H 0.3348 -0.0276 -0.0206 0.044 Uiso 0.20(4) 1 calc R . P I 1
H2B H 0.2838 0.0238 -0.0206 0.044 Uiso 0.20(4) 1 calc R . P I 1
C3 C 0.254(2) 0.0043(12) 0.121(2) 0.212(14) Uiso 0.580(11) 1 d . . P I 1
H3A H 0.2563 -0.0173 0.1608 0.254 Uiso 0.580(11) 1 calc R . P I 1
H3B H 0.1977 0.0255 0.1264 0.254 Uiso 0.580(11) 1 calc R . P I 1
C9 C 0.3929(11) 0.0169(6) 0.0590(8) 0.102(5) Uiso 0.580(11) 1 d . . P I 1
H9A H 0.4380 -0.0090 0.0707 0.123 Uiso 0.580(11) 1 calc R . P I 1
H9B H 0.4303 0.0421 0.0369 0.123 Uiso 0.580(11) 1 calc R . P I 1
O0AB O 0.3156(7) 0.0578(4) 0.1386(5) 0.060(3) Uiso 0.420(11) 1 d . . P I 2
C9A C 0.3513(12) 0.0531(6) 0.0690(9) 0.073(4) Uiso 0.420(11) 1 d . . P I 2
H9AA H 0.4231 0.0528 0.0702 0.088 Uiso 0.420(11) 1 calc R . P I 2
H9AB H 0.3292 0.0801 0.0409 0.088 Uiso 0.420(11) 1 calc R . P I 2
C3A C 0.2615(11) 0.0178(5) 0.1543(8) 0.062(4) Uiso 0.420(11) 1 d . . P I 2
H3AB H 0.2606 0.0125 0.2043 0.074 Uiso 0.420(11) 1 calc R . P I 2
H3AC H 0.1941 0.0205 0.1364 0.074 Uiso 0.420(11) 1 calc R . P I 2
C1C C 0.3057(13) -0.0144(6) 0.1251(8) 0.073(4) Uiso 0.420(11) 1 d . . P I 2
H1CA H 0.2716 -0.0446 0.1305 0.087 Uiso 0.420(11) 1 calc R . P I 2
H1CB H 0.3723 -0.0175 0.1445 0.087 Uiso 0.420(11) 1 calc R . P I 2
C2A C 0.3087(12) 0.0024(5) 0.0342(14) 0.127(5) Uiso 0.80(4) 1 d . . P I 2
H2AB H 0.3557 -0.0152 0.0068 0.152 Uiso 0.80(4) 1 calc R . P I 2
H2AC H 0.2445 0.0048 0.0108 0.152 Uiso 0.80(4) 1 calc R . P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.8240(3) . ?
Ru1 N2 2.477(2) . ?
Ru1 N1 2.294(2) . ?
Ru1 C22 2.075(3) . ?
Ru1 C30 2.088(3) . ?
Ru1 C1AA 2.171(3) . ?
Ru1 C29 2.118(3) . ?
Ru1 C2AA 2.191(3) . ?
Ru1 C21 2.127(3) . ?
Ru2 K1 3.8373(7) . ?
Ru2 N2 2.056(2) . ?
Ru2 C13 2.110(3) . ?
Ru2 N1 2.079(2) . ?
Ru2 C14 2.117(3) . ?
Ru2 C5 2.123(3) . ?
Ru2 C6 2.105(2) . ?
K1 O1 2.920(2) . ?
K1 O6 2.801(2) . ?
K1 N2 3.209(3) . ?
K1 O5 3.128(2) . ?
K1 O4 2.956(2) . ?
K1 N1 3.452(2) . ?
K1 O2 2.820(3) . ?
K1 C1AA 3.174(3) . ?
K1 C2AA 3.103(3) . ?
K1 C43 3.368(3) . ?
K1 O3 2.955(4) . ?
K1 O3A 2.932(8) . ?
K2 O13 2.842(2) . ?
K2 O12 2.836(2) . ?
K2 O14 2.802(2) . ?
K2 O15 2.813(2) . ?
K2 O16 2.840(2) . ?
K2 O11 2.760(2) . ?
K2 O8 2.777(5) . ?
K2 O9 2.812(6) . ?
K2 C70 3.482(9) . ?
K2 O9A 2.672(10) . ?
K2 O8A 2.699(8) . ?
O1 C44 1.429(4) . ?
O1 C43 1.434(4) . ?
O6 C42 1.432(4) . ?
O6 C41 1.417(4) . ?
O13 C60 1.428(4) . ?
O13 C59 1.419(3) . ?
O12 C58 1.422(4) . ?
O12 C57 1.418(4) . ?
N2 C4 1.460(4) . ?
N2 C2AA 1.402(4) . ?
O5 C40 1.422(4) . ?
O5 C39 1.413(4) . ?
C12 C7 1.399(4) . ?
C12 C13 1.488(4) . ?
C12 C11 1.397(4) . ?
O14 C61 1.425(4) . ?
O14 C50 1.418(4) . ?
O15 C52 1.420(4) . ?
O15 C51 1.421(4) . ?
O16 C53 1.418(4) . ?
O16 C54 1.434(4) . ?
O11 C56 1.425(4) . ?
O11 C55 1.424(4) . ?
C7 C8 1.399(4) . ?
C7 C6 1.487(4) . ?
O4 C38 1.417(4) . ?
O4 C49 1.433(4) . ?
C13 C14 1.451(4) . ?
C20 C15 1.408(4) . ?
C20 C19 1.400(4) . ?
C20 C5 1.485(4) . ?
C15 C14 1.490(4) . ?
C15 C16 1.396(4) . ?
N1 C0AA 1.458(4) . ?
N1 C1AA 1.393(3) . ?
C24 C23 1.398(4) . ?
C24 C25 1.399(4) . ?
C19 C18 1.394(4) . ?
C8 C3AA 1.394(4) . ?
C28 C27 1.396(4) . ?
C28 C23 1.405(4) . ?
C28 C29 1.486(4) . ?
C5 C6 1.454(3) . ?
C27 C26 1.389(4) . ?
C18 C17 1.391(4) . ?
C36 C35 1.404(4) . ?
C36 C31 1.404(4) . ?
C36 C21 1.475(4) . ?
C10 C3AA 1.387(4) . ?
C10 C11 1.400(4) . ?
C23 C22 1.494(4) . ?
C35 C34 1.392(5) . ?
C58 C59 1.504(4) . ?
C45 C44 1.496(5) . ?
C45 O2 1.419(4) . ?
C22 C21 1.461(4) . ?
C16 C17 1.399(4) . ?
C31 C30 1.488(4) . ?
C31 C32 1.403(4) . ?
C25 C26 1.390(5) . ?
C60 C61 1.505(4) . ?
C40 C41 1.499(4) . ?
C30 C29 1.452(4) . ?
C53 C52 1.498(5) . ?
C56 C57 1.499(5) . ?
C42 C43 1.497(4) . ?
O2 C46 1.425(4) . ?
C1AA C2AA 1.405(4) . ?
C54 C55 1.500(4) . ?
C39 C38 1.498(5) . ?
C50 C51 1.495(5) . ?
C49 C48 1.472(5) . ?
C32 C33 1.395(5) . ?
C46 C1A 1.466(6) . ?
C46 C1B 1.674(12) . ?
C34 C33 1.387(6) . ?
C1A O3 1.422(6) . ?
O3 C48 1.485(5) . ?
C66 C67 1.500(7) . ?
C66 O8 1.389(7) . ?
C66 O8A 1.408(9) . ?
C67 C68 1.512(8) . ?
O8 C69 1.425(9) . ?
C68 C69 1.592(11) . ?
C68 C69A 1.218(15) . ?
O9 C73 1.405(10) . ?
O9 C70A 1.34(3) . ?
C70 O9A 1.493(13) . ?
C70 C71A 1.61(2) . ?
C73 C72 1.570(14) . ?
C72 C71 1.526(15) . ?
C71 C70A 1.87(4) . ?
C64 C65 1.496(6) . ?
C64 C63 1.492(7) . ?
C65 O7 1.410(6) . ?
O7 C62 1.433(7) . ?
C63 C62 1.503(8) . ?
C48 O3A 1.373(9) . ?
C1B O3A 1.382(15) . ?
O9A C73A 1.46(2) . ?
C71A C72A 1.70(3) . ?
C73A C72A 1.45(3) . ?
O8A C69A 1.422(15) . ?
O0AA C3 1.61(3) . ?
O0AA C9 1.427(18) . ?
C1 C2 1.62(3) . ?
C1 C3 1.20(4) . ?
C2 C9 1.56(3) . ?
O0AB C9A 1.467(19) . ?
O0AB C3A 1.402(17) . ?
C9A C2A 1.70(2) . ?
C3A C1C 1.25(2) . ?
C1C C2A 1.84(3) . ?

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 Ru2 45.06(5) . . ?
N1 Ru1 Ru2 46.52(6) . . ?
N1 Ru1 N2 65.66(8) . . ?
C22 Ru1 Ru2 112.18(7) . . ?
C22 Ru1 N2 157.22(9) . . ?
C22 Ru1 N1 100.12(10) . . ?
C22 Ru1 C30 94.07(11) . . ?
C22 Ru1 C1AA 118.22(11) . . ?
C22 Ru1 C29 81.05(10) . . ?
C22 Ru1 C2AA 155.15(11) . . ?
C22 Ru1 C21 40.66(11) . . ?
C30 Ru1 Ru2 130.40(8) . . ?
C30 Ru1 N2 101.97(10) . . ?
C30 Ru1 N1 165.28(10) . . ?
C30 Ru1 C1AA 131.66(11) . . ?
C30 Ru1 C29 40.37(11) . . ?
C30 Ru1 C2AA 102.30(11) . . ?
C30 Ru1 C21 80.91(11) . . ?
C1AA Ru1 Ru2 71.69(7) . . ?
C1AA Ru1 N2 61.25(10) . . ?
C1AA Ru1 N1 36.21(9) . . ?
C1AA Ru1 C2AA 37.59(11) . . ?
C29 Ru1 Ru2 166.01(8) . . ?
C29 Ru1 N2 121.55(9) . . ?
C29 Ru1 N1 138.32(10) . . ?
C29 Ru1 C1AA 106.75(11) . . ?
C29 Ru1 C2AA 99.42(10) . . ?
C29 Ru1 C21 95.44(10) . . ?
C2AA Ru1 Ru2 70.63(7) . . ?
C2AA Ru1 N2 34.26(9) . . ?
C2AA Ru1 N1 63.01(10) . . ?
C21 Ru1 Ru2 92.34(7) . . ?
C21 Ru1 N2 126.07(9) . . ?
C21 Ru1 N1 112.56(9) . . ?
C21 Ru1 C1AA 146.83(11) . . ?
C21 Ru1 C2AA 160.30(11) . . ?
Ru1 Ru2 K1 94.303(11) . . ?
N2 Ru2 Ru1 58.51(7) . . ?
N2 Ru2 K1 56.75(7) . . ?
N2 Ru2 C13 96.69(10) . . ?
N2 Ru2 N1 77.61(9) . . ?
N2 Ru2 C14 97.53(10) . . ?
N2 Ru2 C5 159.74(10) . . ?
N2 Ru2 C6 158.81(10) . . ?
C13 Ru2 Ru1 101.57(7) . . ?
C13 Ru2 K1 134.48(7) . . ?
C13 Ru2 C14 40.15(10) . . ?
C13 Ru2 C5 95.14(10) . . ?
N1 Ru2 Ru1 53.21(6) . . ?
N1 Ru2 K1 63.46(6) . . ?
N1 Ru2 C13 153.48(9) . . ?
N1 Ru2 C14 165.20(9) . . ?
N1 Ru2 C5 98.51(10) . . ?
N1 Ru2 C6 95.09(9) . . ?
C14 Ru2 Ru1 135.70(7) . . ?
C14 Ru2 K1 102.11(7) . . ?
C14 Ru2 C5 81.16(10) . . ?
C5 Ru2 Ru1 134.38(7) . . ?
C5 Ru2 K1 103.56(7) . . ?
C6 Ru2 Ru1 101.12(7) . . ?
C6 Ru2 K1 137.34(7) . . ?
C6 Ru2 C13 80.91(10) . . ?
C6 Ru2 C14 94.06(10) . . ?
C6 Ru2 C5 40.22(9) . . ?
O1 K1 N2 110.34(6) . . ?
O1 K1 O5 101.98(6) . . ?
O1 K1 O4 138.78(6) . . ?
O1 K1 N1 100.23(6) . . ?
O1 K1 C1AA 124.00(7) . . ?
O1 K1 C2AA 132.14(7) . . ?
O1 K1 C43 25.09(6) . . ?
O1 K1 O3 109.94(8) . . ?
O1 K1 O3A 116.46(16) . . ?
O6 K1 O1 59.52(6) . . ?
O6 K1 N2 88.36(6) . . ?
O6 K1 O5 55.37(6) . . ?
O6 K1 O4 110.33(7) . . ?
O6 K1 N1 122.30(6) . . ?
O6 K1 O2 118.04(7) . . ?
O6 K1 C1AA 131.97(7) . . ?
O6 K1 C2AA 110.74(8) . . ?
O6 K1 C43 44.16(7) . . ?
O6 K1 O3 146.47(9) . . ?
O6 K1 O3A 162.34(19) . . ?
N2 K1 N1 45.61(6) . . ?
N2 K1 C43 88.36(7) . . ?
O5 K1 N2 105.99(6) . . ?
O5 K1 N1 149.22(6) . . ?
O5 K1 C1AA 130.08(7) . . ?
O5 K1 C43 97.51(7) . . ?
O4 K1 N2 109.01(7) . . ?
O4 K1 O5 54.97(6) . . ?
O4 K1 N1 115.99(6) . . ?
O4 K1 C1AA 93.23(7) . . ?
O4 K1 C2AA 89.06(7) . . ?
O4 K1 C43 150.10(7) . . ?
O2 K1 O1 59.40(7) . . ?
O2 K1 N2 121.76(8) . . ?
O2 K1 O5 132.06(8) . . ?
O2 K1 O4 107.98(7) . . ?
O2 K1 N1 78.00(7) . . ?
O2 K1 C1AA 91.22(8) . . ?
O2 K1 C2AA 116.71(8) . . ?
O2 K1 C43 80.85(8) . . ?
O2 K1 O3 55.72(9) . . ?
O2 K1 O3A 57.65(16) . . ?
C1AA K1 N2 43.82(7) . . ?
C1AA K1 N1 23.79(6) . . ?
C1AA K1 C43 115.50(7) . . ?
C2AA K1 N2 25.60(7) . . ?
C2AA K1 O5 108.01(7) . . ?
C2AA K1 N1 41.51(6) . . ?
C2AA K1 C1AA 25.84(8) . . ?
C2AA K1 C43 112.94(7) . . ?
C43 K1 N1 93.63(7) . . ?
O3 K1 N2 123.87(9) . . ?
O3 K1 O5 102.02(9) . . ?
O3 K1 O4 54.26(9) . . ?
O3 K1 N1 90.03(9) . . ?
O3 K1 C1AA 81.19(10) . . ?
O3 K1 C2AA 99.35(10) . . ?
O3 K1 C43 134.56(9) . . ?
O3A K1 N2 108.54(19) . . ?
O3A K1 O5 112.96(17) . . ?
O3A K1 O4 60.05(16) . . ?
O3A K1 N1 74.80(18) . . ?
O3A K1 C1AA 65.39(19) . . ?
O3A K1 C2AA 84.85(19) . . ?
O3A K1 C43 138.25(16) . . ?
O13 K2 C70 109.95(18) . . ?
O12 K2 O13 60.01(6) . . ?
O12 K2 O16 120.59(7) . . ?
O12 K2 C70 99.35(17) . . ?
O14 K2 O13 60.98(6) . . ?
O14 K2 O12 118.06(7) . . ?
O14 K2 O15 60.35(6) . . ?
O14 K2 O16 118.10(7) . . ?
O14 K2 O9 101.05(14) . . ?
O14 K2 C70 84.0(2) . . ?
O15 K2 O13 119.80(6) . . ?
O15 K2 O12 175.16(7) . . ?
O15 K2 O16 59.50(6) . . ?
O15 K2 C70 76.07(17) . . ?
O16 K2 O13 178.81(7) . . ?
O16 K2 C70 69.03(18) . . ?
O11 K2 O13 120.34(7) . . ?
O11 K2 O12 62.35(7) . . ?
O11 K2 O14 176.92(7) . . ?
O11 K2 O15 118.97(7) . . ?
O11 K2 O16 60.54(6) . . ?
O11 K2 O8 96.23(12) . . ?
O11 K2 O9 75.99(14) . . ?
O11 K2 C70 92.9(2) . . ?
O8 K2 O13 82.55(11) . . ?
O8 K2 O12 102.74(12) . . ?
O8 K2 O14 86.68(12) . . ?
O8 K2 O15 81.88(12) . . ?
O8 K2 O16 98.22(11) . . ?
O8 K2 O9 171.62(17) . . ?
O9 K2 O13 103.97(13) . . ?
O9 K2 O12 76.62(12) . . ?
O9 K2 O15 99.03(13) . . ?
O9 K2 O16 75.35(13) . . ?
O9A K2 O13 89.9(3) . . ?
O9A K2 O12 78.2(2) . . ?
O9A K2 O14 84.6(3) . . ?
O9A K2 O15 97.0(2) . . ?
O9A K2 O16 89.2(3) . . ?
O9A K2 O11 92.6(3) . . ?
O9A K2 C70 23.7(3) . . ?
O9A K2 O8A 165.0(3) . . ?
O8A K2 O13 83.63(17) . . ?
O8A K2 O12 86.85(19) . . ?
O8A K2 O14 103.83(19) . . ?
O8A K2 O15 97.95(19) . . ?
O8A K2 O16 97.40(17) . . ?
O8A K2 O11 79.20(19) . . ?
O8A K2 C70 166.4(2) . . ?
C44 O1 K1 104.36(17) . . ?
C44 O1 C43 110.8(2) . . ?
C43 O1 K1 95.22(15) . . ?
C42 O6 K1 116.51(17) . . ?
C41 O6 K1 127.38(17) . . ?
C41 O6 C42 110.9(2) . . ?
C60 O13 K2 113.08(17) . . ?
C59 O13 K2 114.87(18) . . ?
C59 O13 C60 111.2(2) . . ?
C58 O12 K2 112.97(16) . . ?
C57 O12 K2 109.07(17) . . ?
C57 O12 C58 111.3(2) . . ?
Ru1 N2 K1 119.74(9) . . ?
Ru2 N2 Ru1 76.43(7) . . ?
Ru2 N2 K1 90.85(8) . . ?
C4 N2 Ru1 121.22(19) . . ?
C4 N2 Ru2 129.34(19) . . ?
C4 N2 K1 112.24(17) . . ?
C2AA N2 Ru1 61.61(13) . . ?
C2AA N2 Ru2 115.44(18) . . ?
C2AA N2 K1 72.95(16) . . ?
C2AA N2 C4 114.3(2) . . ?
C40 O5 K1 107.05(17) . . ?
C39 O5 K1 111.2(2) . . ?
C39 O5 C40 111.2(3) . . ?
C7 C12 C13 116.9(2) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C13 123.9(3) . . ?
C61 O14 K2 112.72(17) . . ?
C50 O14 K2 114.27(19) . . ?
C50 O14 C61 111.1(2) . . ?
C52 O15 K2 116.83(18) . . ?
C52 O15 C51 112.3(3) . . ?
C51 O15 K2 114.61(19) . . ?
C53 O16 K2 114.02(18) . . ?
C53 O16 C54 111.5(2) . . ?
C54 O16 K2 113.33(18) . . ?
C56 O11 K2 113.36(18) . . ?
C55 O11 K2 116.15(17) . . ?
C55 O11 C56 111.3(2) . . ?
C12 C7 C8 119.8(2) . . ?
C12 C7 C6 116.5(2) . . ?
C8 C7 C6 123.3(2) . . ?
C38 O4 K1 122.51(18) . . ?
C38 O4 C49 110.8(2) . . ?
C49 O4 K1 120.45(19) . . ?
C12 C13 Ru2 111.88(18) . . ?
C14 C13 Ru2 70.16(15) . . ?
C14 C13 C12 122.3(2) . . ?
C15 C20 C5 117.2(2) . . ?
C19 C20 C15 118.9(2) . . ?
C19 C20 C5 123.4(2) . . ?
C20 C15 C14 116.7(2) . . ?
C16 C15 C20 119.6(2) . . ?
C16 C15 C14 123.1(2) . . ?
Ru1 N1 K1 116.81(8) . . ?
Ru2 N1 Ru1 80.27(8) . . ?
Ru2 N1 K1 83.94(7) . . ?
C0AA N1 Ru1 123.07(17) . . ?
C0AA N1 Ru2 128.80(18) . . ?
C0AA N1 K1 114.32(16) . . ?
C1AA N1 Ru1 67.05(14) . . ?
C1AA N1 Ru2 116.39(18) . . ?
C1AA N1 K1 66.83(14) . . ?
C1AA N1 C0AA 114.7(2) . . ?
C23 C24 C25 120.7(3) . . ?
C13 C14 Ru2 69.69(15) . . ?
C13 C14 C15 122.8(2) . . ?
C15 C14 Ru2 111.96(17) . . ?
C18 C19 C20 121.2(3) . . ?
C3AA C8 C7 120.8(3) . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 C29 124.4(3) . . ?
C23 C28 C29 116.7(2) . . ?
C20 C5 Ru2 111.63(17) . . ?
C6 C5 Ru2 69.26(14) . . ?
C6 C5 C20 121.7(2) . . ?
C7 C6 Ru2 112.44(18) . . ?
C5 C6 Ru2 70.52(14) . . ?
C5 C6 C7 123.2(2) . . ?
C26 C27 C28 121.3(3) . . ?
C17 C18 C19 119.7(3) . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 C21 123.9(3) . . ?
C31 C36 C21 116.7(2) . . ?
C3AA C10 C11 119.7(3) . . ?
C10 C3AA C8 119.7(3) . . ?
C12 C11 C10 121.1(3) . . ?
C24 C23 C28 119.9(3) . . ?
C24 C23 C22 124.0(2) . . ?
C28 C23 C22 115.9(2) . . ?
C34 C35 C36 120.2(3) . . ?
O12 C58 C59 109.1(2) . . ?
O2 C45 C44 107.7(3) . . ?
C23 C22 Ru1 113.51(17) . . ?
C21 C22 Ru1 71.59(14) . . ?
C21 C22 C23 121.5(2) . . ?
C15 C16 C17 120.8(3) . . ?
C36 C31 C30 116.7(2) . . ?
C32 C31 C36 119.8(3) . . ?
C32 C31 C30 123.5(3) . . ?
C26 C25 C24 119.3(3) . . ?
O13 C60 C61 108.5(3) . . ?
O14 C61 C60 109.1(3) . . ?
O13 C59 C58 108.0(2) . . ?
O5 C40 C41 108.8(2) . . ?
O1 C44 C45 109.0(2) . . ?
C31 C30 Ru1 112.88(19) . . ?
C29 C30 Ru1 70.91(15) . . ?
C29 C30 C31 121.2(2) . . ?
O16 C53 C52 108.5(3) . . ?
O11 C56 C57 109.1(2) . . ?
O6 C42 C43 108.6(2) . . ?
C45 O2 K1 118.69(19) . . ?
C45 O2 C46 112.9(3) . . ?
C46 O2 K1 123.0(2) . . ?
Ru1 C1AA K1 133.83(12) . . ?
N1 C1AA Ru1 76.74(14) . . ?
N1 C1AA K1 89.38(16) . . ?
N1 C1AA C2AA 113.9(2) . . ?
C2AA C1AA Ru1 71.99(16) . . ?
C2AA C1AA K1 74.26(16) . . ?
O16 C54 C55 108.4(3) . . ?
C27 C26 C25 120.1(3) . . ?
O6 C41 C40 108.6(2) . . ?
C18 C17 C16 119.7(3) . . ?
C28 C29 Ru1 111.99(18) . . ?
C30 C29 Ru1 68.71(15) . . ?
C30 C29 C28 120.4(2) . . ?
O11 C55 C54 109.2(2) . . ?
Ru1 C2AA K1 136.73(12) . . ?
N2 C2AA Ru1 84.13(15) . . ?
N2 C2AA K1 81.45(16) . . ?
N2 C2AA C1AA 116.1(2) . . ?
C1AA C2AA Ru1 70.42(15) . . ?
C1AA C2AA K1 79.90(17) . . ?
O5 C39 C38 109.1(3) . . ?
O14 C50 C51 109.4(3) . . ?
O4 C38 C39 109.0(3) . . ?
O4 C49 C48 107.9(3) . . ?
C36 C21 Ru1 112.07(18) . . ?
C22 C21 Ru1 67.74(14) . . ?
C22 C21 C36 120.2(2) . . ?
O1 C43 K1 59.70(13) . . ?
O1 C43 C42 108.7(2) . . ?
C42 C43 K1 89.41(17) . . ?
C33 C32 C31 120.3(4) . . ?
O15 C52 C53 109.2(3) . . ?
O12 C57 C56 110.1(3) . . ?
O2 C46 C1A 109.0(3) . . ?
O2 C46 C1B 107.4(5) . . ?
O15 C51 C50 108.4(3) . . ?
C33 C34 C35 120.6(3) . . ?
O3 C1A C46 105.6(4) . . ?
C34 C33 C32 119.8(3) . . ?
C1A O3 K1 110.6(3) . . ?
C1A O3 C48 110.8(4) . . ?
C48 O3 K1 105.2(2) . . ?
O8 C66 C67 110.9(4) . . ?
O8A C66 C67 101.3(5) . . ?
C66 C67 C68 103.5(4) . . ?
C66 O8 K2 122.8(3) . . ?
C66 O8 C69 108.0(5) . . ?
C69 O8 K2 114.4(4) . . ?
C67 C68 C69 99.4(5) . . ?
C69A C68 C67 110.3(8) . . ?
O8 C69 C68 106.8(6) . . ?
C73 O9 K2 126.3(5) . . ?
C70A O9 K2 123.0(15) . . ?
C70A O9 C73 104.8(14) . . ?
O9A C70 K2 46.1(5) . . ?
O9A C70 C71A 93.1(10) . . ?
C71A C70 K2 137.2(9) . . ?
O9 C73 C72 102.1(7) . . ?
C71 C72 C73 100.6(8) . . ?
C72 C71 C70A 97.4(12) . . ?
C63 C64 C65 101.3(4) . . ?
O7 C65 C64 107.2(4) . . ?
C65 O7 C62 108.5(4) . . ?
C64 C63 C62 103.6(4) . . ?
O7 C62 C63 106.5(5) . . ?
C49 C48 O3 102.7(3) . . ?
O3A C48 C49 129.8(5) . . ?
O3A C1B C46 106.8(8) . . ?
C70 O9A K2 110.2(6) . . ?
C73A O9A K2 131.5(9) . . ?
C73A O9A C70 118.1(11) . . ?
C70 C71A C72A 104.4(13) . . ?
C72A C73A O9A 107.8(16) . . ?
C73A C72A C71A 95.7(16) . . ?
C66 O8A K2 126.9(5) . . ?
C66 O8A C69A 111.9(8) . . ?
C69A O8A K2 120.2(7) . . ?
C68 C69A O8A 109.7(11) . . ?
C48 O3A K1 109.9(4) . . ?
C48 O3A C1B 102.5(7) . . ?
C1B O3A K1 105.3(6) . . ?
O9 C70A C71 83.8(19) . . ?
C9 O0AA C3 99.9(16) . . ?
C3 C1 C2 115(2) . . ?
C9 C2 C1 92.5(18) . . ?
C1 C3 O0AA 110(2) . . ?
O0AA C9 C2 111.4(15) . . ?
C3A O0AB C9A 108.8(11) . . ?
O0AB C9A C2A 109.3(14) . . ?
C1C C3A O0AB 103.1(13) . . ?
C3A C1C C2A 106.0(14) . . ?
C9A C2A C1C 81.3(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_XY_595_2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1852336'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_systematic        '[3-H(OTf)]'
_chemical_formula_moiety         
'C37 H33 F3 N2 O3 Ru2 S, 0.5(C4 H8 O), 0.75(C4 O), 0.5(C1.89 O0.5)'
_chemical_formula_sum            'C42.94 H37 F3 N2 O4.5 Ru2 S'
_chemical_formula_weight         944.26
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'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 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           ' P 2 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x+1/2,y+1/2,-z
4 -x,-y,z

_symmetry_Int_Tables_number      18
_cell_length_a                   21.316(4)
_cell_length_b                   29.316(6)
_cell_length_c                   12.6238(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7888(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      25.566
_cell_measurement_theta_min      2.336
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.5900
_exptl_crystal_description       needle
_exptl_crystal_F_000             3787.9874
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            411552
_diffrn_reflns_theta_full        25.7383
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         2.29
_diffrn_ambient_temperature      108.9
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              26
_reflns_limit_h_min              -25
_reflns_limit_k_max              35
_reflns_limit_k_min              -35
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                14381
_reflns_number_total             15037
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.4060
_refine_diff_density_min         -0.4220
_refine_diff_density_rms         0.0725
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.011(15)
_refine_ls_d_res_high            0.8183
_refine_ls_d_res_low             8.8830
_refine_ls_goodness_of_fit_ref   1.0574
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    136
_refine_ls_number_parameters     990
_refine_ls_number_reflns         15037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.0574
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+7.1743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0509
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C2A)=Sof(C8A)=Sof(C7A)=Sof(O6A)=Sof(C5A)=1-FVAR(1)
 Sof(O1aa)=Sof(C8ba)=Sof(C9ba)=Sof(C0ca)=Sof(C1ca)=FVAR(1)
 Sof(C83)=Sof(C84)=Sof(O9A)=Sof(C81)=Sof(C82)=1-FVAR(2)
 Sof(O2aa)=Sof(C77)=Sof(C79)=Sof(C80)=FVAR(2)
3.a Free rotating group:
 O1aa(C8ba,C9ba,C0ca,C1ca), O2aa(C77,C79,C80)
3.b Ternary CH refined with riding coordinates:
 C50(H50), C13(H13), C66(H66), C42(H42), C21(H21), C49(H49), C14(H14),
 C65(H65), C6(H6), C30(H30), C5(H5), C58(H58), C41(H41), C57(H57), C22(H22),
 C29(H29), C2(H2), C3(H3), C38(H38), C39(H39)
3.c Secondary CH2 refined with riding coordinates:
 C1aa(H1aa,H1ab), C75(H75a,H75b), C76(H76a,H76b), C0aa(H0aa,H0ab)
3.d Aromatic/amide H refined with riding coordinates:
 C35(H35), C26(H26), C53(H53), C63(H63), C10(H10), C46(H46), C55(H55),
 C45(H45), C27(H27), C54(H54), C69(H69), C8(H8), C52(H52), C33(H33), C71(H71),
 C19(H19), C61(H61), C25(H25), C17(H17), C47(H47), C70(H70), C44(H44), C18(H18),
  C68(H68), C11(H11), C32(H32), C34(H34), C62(H62), C60(H60), C16(H16),
 C24(H24), C9(H9)
3.e Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C37(H37a,H37b,H37c), C4(H4a,H4b,H4c), C40(H40a,H40b,H40c)
;
_atom_sites_solution_primary     direct
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
_atom_site_disorder_group
Ru3 Ru 0.422261(9) 0.360572(7) 0.171256(16) 0.01239(5) Uani 1.000000 . .
Ru1 Ru 0.303636(10) 0.552502(7) -0.362629(16) 0.01217(5) Uani 1.000000 . .
Ru4 Ru 0.539898(10) 0.358265(7) 0.098290(16) 0.01277(5) Uani 1.000000 . .
Ru2 Ru 0.302980(10) 0.466739(7) -0.290870(16) 0.01285(5) Uani 1.000000 . .
C59 C 0.58226(13) 0.26145(9) 0.0889(2) 0.0187(6) Uani 1.000000 . .
C50 C 0.43312(13) 0.32527(9) 0.3237(2) 0.0178(6) Uani 1.000000 . .
H50 H 0.46831(13) 0.33681(9) 0.3687(2) 0.0213(7) Uiso 1.000000 R .
C13 C 0.24198(12) 0.60964(9) -0.3267(2) 0.0156(6) Uani 1.000000 . .
H13 H 0.24808(12) 0.62348(9) -0.2551(2) 0.0187(7) Uiso 1.000000 R .
C66 C 0.63448(12) 0.36061(10) 0.1583(2) 0.0164(5) Uani 1.000000 . .
H66 H 0.64521(12) 0.38816(10) 0.2013(2) 0.0196(7) Uiso 1.000000 R .
C42 C 0.34271(13) 0.31832(9) 0.1282(2) 0.0165(6) Uani 1.000000 . .
H42 H 0.32363(13) 0.32566(9) 0.0578(2) 0.0199(7) Uiso 1.000000 R .
C21 C 0.31595(13) 0.39937(9) -0.3539(2) 0.0174(6) Uani 1.000000 . .
H21 H 0.35554(13) 0.39492(9) -0.3951(2) 0.0208(7) Uiso 1.000000 R .
N1 N 0.37348(10) 0.50102(8) -0.38305(18) 0.0148(5) Uani 1.000000 . .
C23 C 0.19798(13) 0.41492(9) -0.3902(2) 0.0165(5) Uani 1.000000 . .
C12 C 0.24153(12) 0.64263(10) -0.4159(2) 0.0165(5) Uani 1.000000 . .
C49 C 0.37853(13) 0.35201(9) 0.3267(2) 0.0166(6) Uani 1.000000 . .
H49 H 0.38089(13) 0.37934(9) 0.3740(2) 0.0200(7) Uiso 1.000000 R .
C48 C 0.31476(13) 0.33141(9) 0.3164(2) 0.0177(6) Uani 1.000000 . .
C35 C 0.31854(14) 0.31738(10) -0.2886(3) 0.0227(6) Uani 1.000000 . .
H35 H 0.33922(14) 0.30800(10) -0.3516(3) 0.0272(8) Uiso 1.000000 R .
C14 C 0.20512(12) 0.56966(9) -0.3283(2) 0.0161(6) Uani 1.000000 . .
H14 H 0.18926(12) 0.55929(9) -0.2577(2) 0.0193(7) Uiso 1.000000 R .
C26 C 0.07009(14) 0.40503(10) -0.3523(3) 0.0269(7) Uani 1.000000 . .
H26 H 0.02670(14) 0.40073(10) -0.3383(3) 0.0323(8) Uiso 1.000000 R .
C56 C 0.41581(12) 0.25815(9) 0.2080(2) 0.0167(6) Uani 1.000000 . .
C7 C 0.27169(12) 0.63017(9) -0.5106(2) 0.0170(6) Uani 1.000000 . .
C65 C 0.59869(12) 0.32605(10) 0.2125(2) 0.0164(6) Uani 1.000000 . .
H65 H 0.58834(12) 0.33321(10) 0.2880(2) 0.0196(7) Uiso 1.000000 R .
C6 C 0.29981(13) 0.58376(9) -0.5189(2) 0.0162(5) Uani 1.000000 . .
H6 H 0.33944(13) 0.58188(9) -0.5610(2) 0.0195(7) Uiso 1.000000 R .
C20 C 0.19216(13) 0.54685(9) -0.5160(2) 0.0180(6) Uani 1.000000 . .
C53 C 0.45730(16) 0.19864(11) 0.3643(3) 0.0292(7) Uani 1.000000 . .
H53 H 0.47101(16) 0.17833(11) 0.4181(3) 0.0351(9) Uiso 1.000000 R .
N2 N 0.32393(11) 0.52902(8) -0.20788(18) 0.0158(5) Uani 1.000000 . .
C63 C 0.62567(14) 0.24476(10) 0.2616(3) 0.0229(7) Uani 1.000000 . .
H63 H 0.64012(14) 0.25476(10) 0.3289(3) 0.0274(8) Uiso 1.000000 R .
C10 C 0.21219(15) 0.71459(11) -0.4935(3) 0.0285(7) Uani 1.000000 . .
H10 H 0.19083(15) 0.74297(11) -0.4889(3) 0.0342(9) Uiso 1.000000 R .
C46 C 0.21513(14) 0.30631(10) 0.3873(3) 0.0283(7) Uani 1.000000 . .
H46 H 0.18737(14) 0.30342(10) 0.4458(3) 0.0339(9) Uiso 1.000000 R .
C36 C 0.30248(13) 0.36326(9) -0.2742(2) 0.0178(5) Uani 1.000000 . .
C30 C 0.26373(13) 0.42697(9) -0.1630(2) 0.0171(6) Uani 1.000000 . .
H30 H 0.27396(13) 0.43820(9) -0.0902(2) 0.0205(7) Uiso 1.000000 R .
C55 C 0.42120(13) 0.21168(9) 0.1859(2) 0.0209(6) Uani 1.000000 . .
H55 H 0.41091(13) 0.20025(9) 0.1177(2) 0.0251(7) Uiso 1.000000 R .
C45 C 0.19810(15) 0.28944(10) 0.2891(3) 0.0286(7) Uani 1.000000 . .
H45 H 0.15874(15) 0.27473(10) 0.2802(3) 0.0344(8) Uiso 1.000000 R .
C5 C 0.26234(13) 0.54477(10) -0.5212(2) 0.0167(6) Uani 1.000000 . .
H5 H 0.27960(13) 0.51892(10) -0.5639(2) 0.0200(7) Uiso 1.000000 R .
C1 C 0.40069(14) 0.48497(10) -0.4842(2) 0.0189(6) Uani 1.000000 . .
H1a H 0.36685(14) 0.4759(6) -0.5324(6) 0.0283(9) Uiso 1.000000 GR .
H1b H 0.4251(8) 0.5096(2) -0.5166(8) 0.0283(9) Uiso 1.000000 GR .
H1c H 0.4281(7) 0.4588(4) -0.4708(3) 0.0283(9) Uiso 1.000000 GR .
C58 C 0.55397(13) 0.29579(9) 0.0148(2) 0.0162(6) Uani 1.000000 . .
H58 H 0.51703(13) 0.28474(9) -0.0267(2) 0.0194(7) Uiso 1.000000 R .
C41 C 0.39750(13) 0.29089(9) 0.1232(2) 0.0155(6) Uani 1.000000 . .
H41 H 0.41105(13) 0.28219(9) 0.0501(2) 0.0186(7) Uiso 1.000000 R .
C27 C 0.10850(14) 0.42368(10) -0.2754(2) 0.0216(6) Uani 1.000000 . .
H27 H 0.09120(14) 0.43322(10) -0.2097(2) 0.0259(8) Uiso 1.000000 R .
C72 C 0.65969(13) 0.33219(9) -0.0200(2) 0.0163(6) Uani 1.000000 . .
C54 C 0.44198(14) 0.18214(10) 0.2657(3) 0.0278(7) Uani 1.000000 . .
H54 H 0.44551(14) 0.15042(10) 0.2516(3) 0.0334(9) Uiso 1.000000 R .
C28 C 0.17293(13) 0.42854(9) -0.2943(2) 0.0165(6) Uani 1.000000 . .
C57 C 0.59010(13) 0.33082(9) -0.0350(2) 0.0164(6) Uani 1.000000 . .
H57 H 0.57474(13) 0.34085(9) -0.1061(2) 0.0197(7) Uiso 1.000000 R .
C69 C 0.78826(14) 0.33298(12) 0.0196(3) 0.0294(7) Uani 1.000000 . .
H69 H 0.83207(14) 0.33293(12) 0.0334(3) 0.0353(9) Uiso 1.000000 R .
C8 C 0.27335(13) 0.66087(11) -0.5940(3) 0.0239(6) Uani 1.000000 . .
H8 H 0.29481(13) 0.65313(11) -0.6575(3) 0.0287(8) Uiso 1.000000 R .
C52 C 0.45269(14) 0.24503(10) 0.3850(2) 0.0230(6) Uani 1.000000 . .
H52 H 0.46345(14) 0.25636(10) 0.4531(2) 0.0276(8) Uiso 1.000000 R .
C33 C 0.27239(15) 0.29841(10) -0.1202(3) 0.0266(7) Uani 1.000000 . .
H33 H 0.26103(15) 0.27627(10) -0.0687(3) 0.0320(9) Uiso 1.000000 R .
C71 C 0.70163(14) 0.31781(9) -0.0981(2) 0.0203(6) Uani 1.000000 . .
H71 H 0.68630(14) 0.30784(9) -0.1649(2) 0.0244(7) Uiso 1.000000 R .
C64 C 0.60387(13) 0.27646(10) 0.1876(2) 0.0177(6) Uani 1.000000 . .
C22 C 0.26678(13) 0.42267(9) -0.4099(2) 0.0157(6) Uani 1.000000 . .
H22 H 0.27758(13) 0.43165(9) -0.4841(2) 0.0188(7) Uiso 1.000000 R .
C29 C 0.21541(12) 0.45129(9) -0.2158(2) 0.0168(6) Uani 1.000000 . .
H29 H 0.19617(12) 0.47684(9) -0.1746(2) 0.0202(7) Uiso 1.000000 R .
C19 C 0.15486(14) 0.53726(11) -0.6044(3) 0.0265(7) Uani 1.000000 . .
H19 H 0.17382(14) 0.53050(11) -0.6706(3) 0.0318(8) Uiso 1.000000 R .
C61 C 0.60499(14) 0.18407(11) 0.1388(3) 0.0280(7) Uani 1.000000 . .
H61 H 0.60568(14) 0.15248(11) 0.1221(3) 0.0336(9) Uiso 1.000000 R .
C25 C 0.09475(14) 0.39262(11) -0.4494(3) 0.0262(7) Uani 1.000000 . .
H25 H 0.06798(14) 0.38085(11) -0.5030(3) 0.0314(8) Uiso 1.000000 R .
C43 C 0.29712(13) 0.31429(9) 0.2164(2) 0.0181(6) Uani 1.000000 . .
C17 C 0.06227(14) 0.54797(12) -0.4994(3) 0.0323(8) Uani 1.000000 . .
H17 H 0.01784(14) 0.54801(12) -0.4934(3) 0.0387(9) Uiso 1.000000 R .
C47 C 0.27320(14) 0.32759(10) 0.4002(3) 0.0232(6) Uani 1.000000 . .
H47 H 0.28438(14) 0.33962(10) 0.4675(3) 0.0279(8) Uiso 1.000000 R .
C70 C 0.76557(14) 0.31805(11) -0.0784(3) 0.0260(7) Uani 1.000000 . .
H70 H 0.79401(14) 0.30807(11) -0.1315(3) 0.0312(8) Uiso 1.000000 R .
C31 C 0.27323(13) 0.37648(9) -0.1800(2) 0.0171(6) Uani 1.000000 . .
C51 C 0.43266(12) 0.27476(9) 0.3076(2) 0.0170(6) Uani 1.000000 . .
C44 C 0.23868(13) 0.29402(10) 0.2030(3) 0.0227(6) Uani 1.000000 . .
H44 H 0.22636(13) 0.28326(10) 0.1351(3) 0.0272(8) Uiso 1.000000 R .
C18 C 0.08982(14) 0.53767(12) -0.5948(3) 0.0320(8) Uani 1.000000 . .
H18 H 0.06438(14) 0.53079(12) -0.6545(3) 0.0384(9) Uiso 1.000000 R .
C68 C 0.74630(14) 0.34795(11) 0.0969(3) 0.0252(7) Uani 1.000000 . .
H68 H 0.76166(14) 0.35880(11) 0.1629(3) 0.0303(8) Uiso 1.000000 R .
C11 C 0.21175(13) 0.68475(10) -0.4079(3) 0.0217(6) Uani 1.000000 . .
H11 H 0.19114(13) 0.69310(10) -0.3440(3) 0.0261(8) Uiso 1.000000 R .
C32 C 0.25692(13) 0.34441(10) -0.1050(2) 0.0206(6) Uani 1.000000 . .
H32 H 0.23516(13) 0.35351(10) -0.0428(2) 0.0247(7) Uiso 1.000000 R .
C34 C 0.30420(16) 0.28550(10) -0.2105(3) 0.0275(7) Uani 1.000000 . .
H34 H 0.31643(16) 0.25458(10) -0.2196(3) 0.0330(8) Uiso 1.000000 R .
C62 C 0.62621(14) 0.19876(11) 0.2368(3) 0.0266(7) Uani 1.000000 . .
H62 H 0.64117(14) 0.17722(11) 0.2870(3) 0.0320(9) Uiso 1.000000 R .
N3 N 0.45587(11) 0.37902(8) 0.01859(18) 0.0156(5) Uani 1.000000 . .
N4 N 0.49625(11) 0.40867(8) 0.19919(19) 0.0171(5) Uani 1.000000 . .
C37 C 0.42882(13) 0.36355(10) -0.0820(2) 0.0202(6) Uani 1.000000 . .
H37a H 0.4178(9) 0.3312(2) -0.0766(6) 0.0303(9) Uiso 1.000000 GR .
H37b H 0.3910(5) 0.3814(5) -0.0977(8) 0.0303(9) Uiso 1.000000 GR .
H37c H 0.4595(4) 0.3678(6) -0.1389(3) 0.0303(9) Uiso 1.000000 GR .
C2 C 0.40408(12) 0.48813(9) -0.2923(2) 0.0169(6) Uani 1.000000 . .
H2 H 0.43903(12) 0.46538(9) -0.2932(2) 0.0203(7) Uiso 1.000000 R .
C3 C 0.37753(13) 0.50378(9) -0.1976(2) 0.0160(6) Uani 1.000000 . .
H3 H 0.39219(13) 0.49247(9) -0.1271(2) 0.0192(7) Uiso 1.000000 R .
C4 C 0.29656(14) 0.54732(10) -0.1094(2) 0.0210(6) Uani 1.000000 . .
H4a H 0.3124(7) 0.5783(3) -0.0972(9) 0.0315(9) Uiso 1.000000 GR .
H4b H 0.25075(15) 0.5481(6) -0.1158(6) 0.0315(9) Uiso 1.000000 GR .
H4c H 0.3084(8) 0.5277(4) -0.0497(3) 0.0315(9) Uiso 1.000000 GR .
C38 C 0.49329(13) 0.41682(9) 0.0144(2) 0.0166(6) Uani 1.000000 . .
H38 H 0.50968(13) 0.42888(9) -0.0543(2) 0.0199(7) Uiso 1.000000 R .
C67 C 0.68207(12) 0.34705(9) 0.0778(2) 0.0170(6) Uani 1.000000 . .
C15 C 0.16412(13) 0.55819(9) -0.4206(2) 0.0170(6) Uani 1.000000 . .
C60 C 0.58283(14) 0.21506(10) 0.0653(3) 0.0240(7) Uani 1.000000 . .
H60 H 0.56796(14) 0.20469(10) -0.0014(3) 0.0288(8) Uiso 1.000000 R .
S1 S 0.44167(3) 0.60383(2) -0.35112(6) 0.01733(15) Uani 1.000000 . .
S2 S 0.35851(3) 0.46241(2) 0.16240(6) 0.01717(14) Uani 1.000000 . .
C39 C 0.51591(13) 0.43275(9) 0.1120(2) 0.0174(6) Uani 1.000000 . .
H39 H 0.54898(13) 0.45686(9) 0.1167(2) 0.0208(7) Uiso 1.000000 R .
F2 F 0.44117(11) 0.68999(6) -0.29171(17) 0.0429(5) Uani 1.000000 . .
F6 F 0.24145(9) 0.46766(8) 0.09864(17) 0.0422(5) Uani 1.000000 . .
F5 F 0.25303(9) 0.46306(7) 0.26784(16) 0.0410(5) Uani 1.000000 . .
O4 O 0.34977(9) 0.41294(6) 0.15490(17) 0.0197(4) Uani 1.000000 . .
F4 F 0.27408(10) 0.52582(6) 0.18695(19) 0.0450(5) Uani 1.000000 . .
O2 O 0.46204(11) 0.58246(8) -0.44744(17) 0.0303(5) Uani 1.000000 . .
O5 O 0.37814(10) 0.48341(7) 0.06492(17) 0.0271(5) Uani 1.000000 . .
O6 O 0.38945(11) 0.47805(7) 0.25623(18) 0.0297(5) Uani 1.000000 . .
C73 C 0.46027(16) 0.66389(11) -0.3722(3) 0.0276(7) Uani 1.000000 . .
O1 O 0.37352(9) 0.60600(7) -0.33577(16) 0.0185(4) Uani 1.000000 . .
F3 F 0.43349(11) 0.67956(7) -0.45976(17) 0.0479(6) Uani 1.000000 . .
O3 O 0.47579(10) 0.59122(8) -0.25759(18) 0.0296(5) Uani 1.000000 . .
F1 F 0.52182(10) 0.66950(7) -0.3834(2) 0.0503(6) Uani 1.000000 . .
C16 C 0.09869(14) 0.55828(11) -0.4121(3) 0.0266(7) Uani 1.000000 . .
H16 H 0.07932(14) 0.56541(11) -0.3464(3) 0.0319(8) Uiso 1.000000 R .
C74 C 0.27739(15) 0.48058(11) 0.1800(3) 0.0275(7) Uani 1.000000 . .
C24 C 0.15885(14) 0.39734(10) -0.4688(2) 0.0220(6) Uani 1.000000 . .
H24 H 0.17580(14) 0.38861(10) -0.5354(2) 0.0264(8) Uiso 1.000000 R .
C40 C 0.51901(14) 0.42486(10) 0.3026(2) 0.0206(6) Uani 1.000000 . .
H40a H 0.4874(4) 0.4448(5) 0.3347(7) 0.0309(9) Uiso 1.000000 GR .
H40b H 0.5266(9) 0.39867(11) 0.3491(6) 0.0309(9) Uiso 1.000000 GR .
H40c H 0.5582(5) 0.4419(6) 0.2928(3) 0.0309(9) Uiso 1.000000 GR .
C9 C 0.24371(15) 0.70294(11) -0.5852(3) 0.0298(7) Uani 1.000000 . .
H9 H 0.24515(15) 0.72383(11) -0.6426(3) 0.0357(9) Uiso 1.000000 R .
O0aa O 0.9260(2) 0.31833(14) 0.1695(3) 0.0895(12) Uani 1.000000 . .
C1aa C 0.9574(3) 0.28934(18) 0.3318(4) 0.0722(15) Uani 1.000000 . .
H1aa H 0.9983(3) 0.28414(18) 0.3670(4) 0.0866(18) Uiso 1.000000 R .
H1ab H 0.9265(3) 0.26733(18) 0.3604(4) 0.0866(18) Uiso 1.000000 R .
C75 C 0.9358(2) 0.33685(16) 0.3488(4) 0.0650(13) Uani 1.000000 . .
H75a H 0.9086(2) 0.33922(16) 0.4121(4) 0.0781(16) Uiso 1.000000 R .
H75b H 0.9717(2) 0.35805(16) 0.3564(4) 0.0781(16) Uiso 1.000000 R .
C76 C 0.9007(3) 0.3459(2) 0.2519(4) 0.0796(17) Uani 1.000000 . .
H76a H 0.9041(3) 0.3785(2) 0.2328(4) 0.096(2) Uiso 1.000000 R .
H76b H 0.8558(3) 0.3385(2) 0.2626(4) 0.096(2) Uiso 1.000000 R .
C0aa C 0.9635(3) 0.28426(18) 0.2144(4) 0.0680(13) Uani 1.000000 . .
H0aa H 0.9489(3) 0.25371(18) 0.1918(4) 0.0816(16) Uiso 1.000000 R .
H0ab H 1.0078(3) 0.28807(18) 0.1924(4) 0.0816(16) Uiso 1.000000 R .
H H 0.2594(15) 0.5047(11) -0.366(3) 0.024(8) Uiso 1.000000 . .
Ha H 0.4898(16) 0.3270(12) 0.171(3) 0.036(10) Uiso 1.000000 . .
O1aa O 0.0807(6) 0.4558(3) -0.8255(9) 0.138(5) Uiso 0.439(7) . -1
C8ba C 0.0987(5) 0.4271(3) -0.9132(6) 0.053(3) Uiso 0.439(7) G -1
C9ba C 0.1302(6) 0.3848(3) -0.8649(10) 0.149(12) Uiso 0.439(7) G -1
C0ca C 0.0947(7) 0.3803(4) -0.7593(9) 0.098(5) Uiso 0.439(7) G -1
C1ca C 0.0861(8) 0.4304(5) -0.7279(6) 0.207(17) Uiso 0.439(7) G -1
C2A C 0.1225(3) 0.3943(3) -0.7637(6) 0.0407(18) Uiso 0.561(7) . 1
C8A C 0.1158(5) 0.3847(3) -0.8829(7) 0.046(2) Uiso 0.561(7) . 1
C7A C 0.0540(4) 0.3977(3) -0.9134(7) 0.062(2) Uiso 0.561(7) . 1
O6A O 0.0337(3) 0.4313(2) -0.8392(5) 0.076(2) Uiso 0.561(7) . 1
C5A C 0.0754(5) 0.4321(3) -0.7503(8) 0.057(3) Uiso 0.561(7) . 1
O2aa O 0.4584(2) 0.07491(17) 0.1433(4) 0.0542(18) Uiso 0.503(6) . -1
C77 C 0.4500(4) 0.02608(16) 0.1404(7) 0.076(3) Uiso 0.503(6) G -1
C79 C 0.3885(5) 0.0577(3) 0.0012(7) 0.089(4) Uiso 0.503(6) G -1
C80 C 0.4154(4) 0.0962(2) 0.0701(6) 0.069(3) Uiso 0.503(6) G -1
C83 C 0.3912(7) 0.0541(5) -0.0652(12) 0.094(4) Uiso 0.497(6) . 1
C84 C 0.3880(7) 0.0136(5) 0.0087(11) 0.087(4) Uiso 0.497(6) . 1
O9A O 0.3875(4) 0.0328(3) 0.1034(7) 0.084(3) Uiso 0.497(6) . 1
C81 C 0.4124(5) 0.0790(4) 0.0979(9) 0.069(3) Uiso 0.497(6) . 1
C82 C 0.4356(7) 0.0844(5) -0.0153(12) 0.098(4) Uiso 0.497(6) . 1
C78 C 0.4284(7) 0.0135(5) 0.0407(11) 0.065(5) Uiso 0.384(18) . -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru3 Ru4 2.6722(5) . ?
Ru3 C50 2.197(3) . ?
Ru3 C42 2.169(3) . ?
Ru3 C49 2.187(3) . ?
Ru3 C41 2.195(3) . ?
Ru3 N3 2.126(2) . ?
Ru3 N4 2.145(2) . ?
Ru3 O4 2.1878(19) . ?
Ru1 Ru2 2.6725(6) . ?
Ru1 C13 2.177(3) . ?
Ru1 N1 2.136(2) . ?
Ru1 C14 2.202(3) . ?
Ru1 C6 2.177(3) . ?
Ru1 N2 2.116(2) . ?
Ru1 C5 2.198(3) . ?
Ru1 O1 2.1895(19) . ?
Ru4 C66 2.155(2) . ?
Ru4 C65 2.131(3) . ?
Ru4 C58 2.134(3) . ?
Ru4 C57 2.150(3) . ?
Ru4 N3 2.143(2) . ?
Ru4 N4 2.161(2) . ?
Ru4 C38 2.248(3) . ?
Ru4 C39 2.249(3) . ?
Ru2 C21 2.147(3) . ?
Ru2 N1 2.150(2) . ?
Ru2 N2 2.152(2) . ?
Ru2 C30 2.160(3) . ?
Ru2 C22 2.127(3) . ?
Ru2 C29 2.142(3) . ?
Ru2 C2 2.244(3) . ?
Ru2 C3 2.256(3) . ?
C59 C58 1.501(4) . ?
C59 C64 1.399(4) . ?
C59 C60 1.392(4) . ?
C50 C49 1.404(4) . ?
C50 C51 1.495(4) . ?
C13 C12 1.484(4) . ?
C13 C14 1.411(4) . ?
C66 C65 1.441(4) . ?
C66 C67 1.490(4) . ?
C42 C41 1.419(4) . ?
C42 C43 1.482(4) . ?
C21 C36 1.488(4) . ?
C21 C22 1.437(4) . ?
N1 C1 1.480(3) . ?
N1 C2 1.371(4) . ?
C23 C28 1.383(4) . ?
C23 C22 1.505(4) . ?
C23 C24 1.395(4) . ?
C12 C7 1.406(4) . ?
C12 C11 1.392(4) . ?
C49 C48 1.493(4) . ?
C48 C43 1.410(4) . ?
C48 C47 1.385(4) . ?
C35 C36 1.400(4) . ?
C35 C34 1.392(4) . ?
C14 C15 1.495(4) . ?
C26 C27 1.382(4) . ?
C26 C25 1.383(5) . ?
C56 C55 1.395(4) . ?
C56 C41 1.490(4) . ?
C56 C51 1.395(4) . ?
C7 C6 1.490(4) . ?
C7 C8 1.386(4) . ?
C65 C64 1.492(4) . ?
C6 C5 1.395(4) . ?
C20 C5 1.498(4) . ?
C20 C19 1.398(4) . ?
C20 C15 1.385(4) . ?
C53 C54 1.375(5) . ?
C53 C52 1.388(4) . ?
N2 C3 1.367(4) . ?
N2 C4 1.475(3) . ?
C63 C64 1.397(4) . ?
C63 C62 1.384(4) . ?
C10 C11 1.390(4) . ?
C10 C9 1.381(5) . ?
C46 C45 1.383(5) . ?
C46 C47 1.396(4) . ?
C36 C31 1.398(4) . ?
C30 C29 1.419(4) . ?
C30 C31 1.509(4) . ?
C55 C54 1.400(4) . ?
C45 C44 1.395(4) . ?
C58 C57 1.429(4) . ?
C27 C28 1.401(4) . ?
C72 C57 1.496(4) . ?
C72 C71 1.396(4) . ?
C72 C67 1.394(4) . ?
C28 C29 1.499(4) . ?
C69 C70 1.399(5) . ?
C69 C68 1.395(4) . ?
C8 C9 1.390(5) . ?
C52 C51 1.377(4) . ?
C33 C32 1.401(4) . ?
C33 C34 1.379(5) . ?
C71 C70 1.385(4) . ?
C19 C18 1.392(4) . ?
C61 C62 1.385(5) . ?
C61 C60 1.382(4) . ?
C25 C24 1.395(4) . ?
C43 C44 1.390(4) . ?
C17 C18 1.373(5) . ?
C17 C16 1.381(5) . ?
C31 C32 1.379(4) . ?
C68 C67 1.391(4) . ?
N3 C37 1.467(3) . ?
N3 C38 1.366(4) . ?
N4 C39 1.373(4) . ?
N4 C40 1.471(4) . ?
C2 C3 1.400(4) . ?
C38 C39 1.402(4) . ?
C15 C16 1.399(4) . ?
S1 O2 1.435(2) . ?
S1 C73 1.824(3) . ?
S1 O1 1.467(2) . ?
S1 O3 1.435(2) . ?
S2 O4 1.465(2) . ?
S2 O5 1.438(2) . ?
S2 O6 1.431(2) . ?
S2 C74 1.823(3) . ?
F2 C73 1.336(4) . ?
F6 C74 1.336(4) . ?
F5 C74 1.327(4) . ?
F4 C74 1.331(4) . ?
C73 F3 1.326(4) . ?
C73 F1 1.330(4) . ?
O0aa C76 1.423(6) . ?
O0aa C0aa 1.399(6) . ?
C1aa C75 1.482(6) . ?
C1aa C0aa 1.495(6) . ?
C75 C76 1.458(7) . ?
O1aa C8ba 1.4432 . ?
O1aa C1ca 1.4434 . ?
C8ba C9ba 1.5353 . ?
C9ba C0ca 1.5390 . ?
C0ca C1ca 1.5347 . ?
C2A C8A 1.538(11) . ?
C2A C5A 1.506(11) . ?
C8A C7A 1.423(13) . ?
C7A O6A 1.427(11) . ?
O6A C5A 1.432(13) . ?
O2aa C77 1.4432 . ?
O2aa C80 1.4430 . ?
C77 C78 1.390(16) . ?
C79 C80 1.5352 . ?
C79 C78 1.628(17) . ?
C83 C84 1.512(18) . ?
C83 C82 1.443(19) . ?
C84 O9A 1.320(15) . ?
O9A C81 1.459(14) . ?
C81 C82 1.520(18) . ?

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
C50 Ru3 Ru4 101.02(7) . . ?
C42 Ru3 Ru4 129.25(7) . . ?
C42 Ru3 C50 91.89(11) . . ?
C49 Ru3 Ru4 134.94(7) . . ?
C49 Ru3 C50 37.34(10) . . ?
C49 Ru3 C42 80.00(10) . . ?
C41 Ru3 Ru4 96.13(7) . . ?
C41 Ru3 C50 80.15(10) . . ?
C41 Ru3 C42 37.95(10) . . ?
C41 Ru3 C49 92.21(10) . . ?
N3 Ru3 Ru4 51.52(6) . . ?
N3 Ru3 C50 151.44(10) . . ?
N3 Ru3 C42 100.45(10) . . ?
N3 Ru3 C49 170.48(10) . . ?
N3 Ru3 C41 93.87(10) . . ?
N4 Ru3 Ru4 51.92(6) . . ?
N4 Ru3 C50 95.06(10) . . ?
N4 Ru3 C42 172.51(10) . . ?
N4 Ru3 C49 103.96(9) . . ?
N4 Ru3 C41 146.51(9) . . ?
N4 Ru3 N3 74.57(9) . . ?
O4 Ru3 Ru4 130.39(5) . . ?
O4 Ru3 C50 119.18(9) . . ?
O4 Ru3 C42 79.92(9) . . ?
O4 Ru3 C49 82.20(9) . . ?
O4 Ru3 C41 117.20(9) . . ?
O4 Ru3 N3 88.50(8) . . ?
O4 Ru3 N4 94.22(8) . . ?
C13 Ru1 Ru2 130.55(7) . . ?
N1 Ru1 Ru2 51.66(6) . . ?
N1 Ru1 C13 171.83(10) . . ?
C14 Ru1 Ru2 98.23(7) . . ?
C14 Ru1 C13 37.59(10) . . ?
C14 Ru1 N1 148.19(9) . . ?
C6 Ru1 Ru2 134.68(7) . . ?
C6 Ru1 C13 80.91(11) . . ?
C6 Ru1 N1 102.38(10) . . ?
C6 Ru1 C14 92.66(10) . . ?
N2 Ru1 Ru2 51.84(6) . . ?
N2 Ru1 C13 100.46(10) . . ?
N2 Ru1 N1 74.87(9) . . ?
N2 Ru1 C14 95.02(10) . . ?
N2 Ru1 C6 168.91(10) . . ?
C5 Ru1 Ru2 102.09(7) . . ?
C5 Ru1 C13 91.55(10) . . ?
C5 Ru1 N1 95.53(9) . . ?
C5 Ru1 C14 79.68(10) . . ?
C5 Ru1 C6 37.18(10) . . ?
C5 Ru1 N2 152.74(10) . . ?
O1 Ru1 Ru2 128.68(5) . . ?
O1 Ru1 C13 80.06(9) . . ?
O1 Ru1 N1 92.91(8) . . ?
O1 Ru1 C14 117.04(9) . . ?
O1 Ru1 C6 82.20(9) . . ?
O1 Ru1 N2 87.19(8) . . ?
O1 Ru1 C5 119.17(9) . . ?
C66 Ru4 Ru3 139.12(7) . . ?
C65 Ru4 Ru3 109.26(8) . . ?
C65 Ru4 C66 39.30(10) . . ?
C58 Ru4 Ru3 108.89(7) . . ?
C58 Ru4 C66 93.98(11) . . ?
C58 Ru4 C65 82.59(11) . . ?
C57 Ru4 Ru3 138.27(7) . . ?
C57 Ru4 C66 79.70(10) . . ?
C57 Ru4 C65 94.06(10) . . ?
C57 Ru4 C58 38.98(10) . . ?
N3 Ru4 Ru3 50.97(6) . . ?
N3 Ru4 C66 159.74(10) . . ?
N3 Ru4 C65 159.26(10) . . ?
N3 Ru4 C58 97.44(9) . . ?
N3 Ru4 C57 98.91(10) . . ?
N4 Ru4 Ru3 51.37(6) . . ?
N4 Ru4 C66 100.01(10) . . ?
N4 Ru4 C65 99.06(10) . . ?
N4 Ru4 C58 159.75(10) . . ?
N4 Ru4 C57 158.62(10) . . ?
N4 Ru4 N3 73.90(9) . . ?
C38 Ru4 Ru3 74.23(7) . . ?
C38 Ru4 C66 123.68(10) . . ?
C38 Ru4 C65 156.47(11) . . ?
C38 Ru4 C58 119.01(11) . . ?
C38 Ru4 C57 97.89(10) . . ?
C38 Ru4 N3 36.16(9) . . ?
C38 Ru4 N4 64.22(10) . . ?
C39 Ru4 Ru3 74.67(7) . . ?
C39 Ru4 C66 98.90(10) . . ?
C39 Ru4 C65 120.79(11) . . ?
C39 Ru4 C58 154.56(11) . . ?
C39 Ru4 C57 122.45(10) . . ?
C39 Ru4 N3 64.55(9) . . ?
C39 Ru4 N4 36.21(10) . . ?
C39 Ru4 C38 36.34(10) . . ?
C21 Ru2 Ru1 137.66(8) . . ?
N1 Ru2 Ru1 51.18(6) . . ?
N1 Ru2 C21 98.02(10) . . ?
N2 Ru2 Ru1 50.63(6) . . ?
N2 Ru2 C21 159.09(9) . . ?
N2 Ru2 N1 73.85(8) . . ?
C30 Ru2 Ru1 139.74(7) . . ?
C30 Ru2 C21 80.23(11) . . ?
C30 Ru2 N1 158.05(9) . . ?
C30 Ru2 N2 100.04(10) . . ?
C22 Ru2 Ru1 109.51(8) . . ?
C22 Ru2 C21 39.30(10) . . ?
C22 Ru2 N1 98.93(10) . . ?
C22 Ru2 N2 159.19(10) . . ?
C22 Ru2 C30 93.42(10) . . ?
C29 Ru2 Ru1 110.70(7) . . ?
C29 Ru2 C21 94.68(11) . . ?
C29 Ru2 N1 161.35(9) . . ?
C29 Ru2 N2 98.33(9) . . ?
C29 Ru2 C30 38.53(10) . . ?
C29 Ru2 C22 82.41(11) . . ?
C2 Ru2 Ru1 74.30(7) . . ?
C2 Ru2 C21 97.49(10) . . ?
C2 Ru2 N1 36.29(9) . . ?
C2 Ru2 N2 64.38(9) . . ?
C2 Ru2 C30 121.91(10) . . ?
C2 Ru2 C22 120.83(10) . . ?
C2 Ru2 C29 154.08(11) . . ?
C3 Ru2 Ru1 73.76(7) . . ?
C3 Ru2 C21 123.05(10) . . ?
C3 Ru2 N1 64.22(9) . . ?
C3 Ru2 N2 36.04(9) . . ?
C3 Ru2 C30 98.19(10) . . ?
C3 Ru2 C22 156.44(10) . . ?
C3 Ru2 C29 118.99(10) . . ?
C3 Ru2 C2 36.24(10) . . ?
C64 C59 C58 118.4(2) . . ?
C60 C59 C58 121.7(3) . . ?
C60 C59 C64 119.7(3) . . ?
C49 C50 Ru3 70.95(16) . . ?
C51 C50 Ru3 110.28(18) . . ?
C51 C50 C49 123.5(2) . . ?
C12 C13 Ru1 110.34(18) . . ?
C14 C13 Ru1 72.19(15) . . ?
C14 C13 C12 121.8(3) . . ?
C65 C66 Ru4 69.46(14) . . ?
C67 C66 Ru4 112.89(18) . . ?
C67 C66 C65 119.8(3) . . ?
C41 C42 Ru3 72.01(15) . . ?
C43 C42 Ru3 111.69(19) . . ?
C43 C42 C41 121.8(3) . . ?
C36 C21 Ru2 112.30(19) . . ?
C22 C21 Ru2 69.59(15) . . ?
C22 C21 C36 122.0(2) . . ?
Ru2 N1 Ru1 77.16(7) . . ?
C1 N1 Ru1 127.02(18) . . ?
C1 N1 Ru2 126.34(18) . . ?
C2 N1 Ru1 115.18(17) . . ?
C2 N1 Ru2 75.61(15) . . ?
C2 N1 C1 116.6(2) . . ?
C22 C23 C28 118.5(2) . . ?
C24 C23 C28 119.9(3) . . ?
C24 C23 C22 121.4(3) . . ?
C7 C12 C13 118.2(2) . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 C7 120.0(3) . . ?
C50 C49 Ru3 71.71(16) . . ?
C48 C49 Ru3 110.84(19) . . ?
C48 C49 C50 121.8(2) . . ?
C43 C48 C49 117.7(2) . . ?
C47 C48 C49 123.2(3) . . ?
C47 C48 C43 119.0(3) . . ?
C34 C35 C36 120.0(3) . . ?
C13 C14 Ru1 70.22(15) . . ?
C15 C14 Ru1 110.66(18) . . ?
C15 C14 C13 121.5(2) . . ?
C25 C26 C27 120.1(3) . . ?
C41 C56 C55 120.5(3) . . ?
C51 C56 C55 120.0(3) . . ?
C51 C56 C41 119.3(2) . . ?
C6 C7 C12 118.7(2) . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 C6 122.0(3) . . ?
C66 C65 Ru4 71.24(15) . . ?
C64 C65 Ru4 109.43(19) . . ?
C64 C65 C66 123.1(3) . . ?
C7 C6 Ru1 109.62(18) . . ?
C5 C6 Ru1 72.25(15) . . ?
C5 C6 C7 121.3(2) . . ?
C19 C20 C5 121.7(3) . . ?
C15 C20 C5 118.6(2) . . ?
C15 C20 C19 119.8(3) . . ?
C52 C53 C54 119.9(3) . . ?
Ru2 N2 Ru1 77.53(8) . . ?
C3 N2 Ru1 115.75(18) . . ?
C3 N2 Ru2 76.14(15) . . ?
C4 N2 Ru1 125.40(17) . . ?
C4 N2 Ru2 129.57(18) . . ?
C4 N2 C3 116.6(2) . . ?
C62 C63 C64 120.0(3) . . ?
C9 C10 C11 119.9(3) . . ?
C47 C46 C45 119.8(3) . . ?
C35 C36 C21 123.3(3) . . ?
C31 C36 C21 117.6(2) . . ?
C31 C36 C35 119.1(3) . . ?
C29 C30 Ru2 70.04(16) . . ?
C31 C30 Ru2 111.76(19) . . ?
C31 C30 C29 121.5(2) . . ?
C54 C55 C56 119.1(3) . . ?
C44 C45 C46 120.1(3) . . ?
C6 C5 Ru1 70.57(15) . . ?
C20 C5 Ru1 110.87(18) . . ?
C20 C5 C6 122.5(2) . . ?
C59 C58 Ru4 108.94(19) . . ?
C57 C58 Ru4 71.11(15) . . ?
C57 C58 C59 122.7(2) . . ?
C42 C41 Ru3 70.04(15) . . ?
C56 C41 Ru3 109.76(17) . . ?
C56 C41 C42 123.3(2) . . ?
C28 C27 C26 120.1(3) . . ?
C71 C72 C57 122.6(3) . . ?
C67 C72 C57 117.3(2) . . ?
C67 C72 C71 120.1(3) . . ?
C55 C54 C53 120.6(3) . . ?
C27 C28 C23 119.9(3) . . ?
C29 C28 C23 118.3(2) . . ?
C29 C28 C27 121.7(3) . . ?
C58 C57 Ru4 69.91(16) . . ?
C72 C57 Ru4 112.65(19) . . ?
C72 C57 C58 119.9(2) . . ?
C68 C69 C70 119.7(3) . . ?
C9 C8 C7 120.2(3) . . ?
C51 C52 C53 120.6(3) . . ?
C34 C33 C32 119.6(3) . . ?
C70 C71 C72 120.1(3) . . ?
C65 C64 C59 118.0(2) . . ?
C63 C64 C59 119.7(3) . . ?
C63 C64 C65 122.1(3) . . ?
C21 C22 Ru2 71.11(15) . . ?
C23 C22 Ru2 109.20(18) . . ?
C23 C22 C21 123.9(3) . . ?
C30 C29 Ru2 71.44(16) . . ?
C28 C29 Ru2 109.16(18) . . ?
C28 C29 C30 121.7(2) . . ?
C18 C19 C20 119.7(3) . . ?
C60 C61 C62 120.4(3) . . ?
C24 C25 C26 120.1(3) . . ?
C48 C43 C42 118.0(2) . . ?
C44 C43 C42 122.0(3) . . ?
C44 C43 C48 120.0(3) . . ?
C16 C17 C18 120.5(3) . . ?
C46 C47 C48 120.9(3) . . ?
C71 C70 C69 120.0(3) . . ?
C30 C31 C36 116.9(2) . . ?
C32 C31 C36 120.5(3) . . ?
C32 C31 C30 122.5(3) . . ?
C56 C51 C50 118.1(2) . . ?
C52 C51 C50 121.9(3) . . ?
C52 C51 C56 119.9(3) . . ?
C43 C44 C45 120.1(3) . . ?
C17 C18 C19 120.3(3) . . ?
C67 C68 C69 120.2(3) . . ?
C10 C11 C12 119.9(3) . . ?
C31 C32 C33 120.1(3) . . ?
C33 C34 C35 120.6(3) . . ?
C61 C62 C63 120.1(3) . . ?
Ru4 N3 Ru3 77.51(8) . . ?
C37 N3 Ru3 125.02(17) . . ?
C37 N3 Ru4 130.34(18) . . ?
C38 N3 Ru3 115.96(18) . . ?
C38 N3 Ru4 76.14(15) . . ?
C38 N3 C37 116.6(2) . . ?
Ru4 N4 Ru3 76.71(8) . . ?
C39 N4 Ru3 115.50(18) . . ?
C39 N4 Ru4 75.38(16) . . ?
C40 N4 Ru3 126.89(18) . . ?
C40 N4 Ru4 126.97(18) . . ?
C40 N4 C39 116.4(2) . . ?
N1 C2 Ru2 68.10(14) . . ?
C3 C2 Ru2 72.34(16) . . ?
C3 C2 N1 115.5(2) . . ?
N2 C3 Ru2 67.82(14) . . ?
C2 C3 Ru2 71.42(15) . . ?
C2 C3 N2 115.7(2) . . ?
N3 C38 Ru4 67.71(15) . . ?
C39 C38 Ru4 71.88(16) . . ?
C39 C38 N3 115.9(2) . . ?
C72 C67 C66 117.0(2) . . ?
C68 C67 C66 123.1(3) . . ?
C68 C67 C72 119.8(3) . . ?
C20 C15 C14 118.7(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 C20 119.8(3) . . ?
C61 C60 C59 120.1(3) . . ?
C73 S1 O2 103.41(14) . . ?
O1 S1 O2 115.50(13) . . ?
O1 S1 C73 101.11(14) . . ?
O3 S1 O2 115.55(14) . . ?
O3 S1 C73 104.99(14) . . ?
O3 S1 O1 113.85(13) . . ?
O5 S2 O4 113.92(13) . . ?
O6 S2 O4 115.42(13) . . ?
O6 S2 O5 115.91(14) . . ?
C74 S2 O4 100.17(13) . . ?
C74 S2 O5 104.79(14) . . ?
C74 S2 O6 104.03(14) . . ?
N4 C39 Ru4 68.40(14) . . ?
C38 C39 Ru4 71.79(16) . . ?
C38 C39 N4 115.3(2) . . ?
S2 O4 Ru3 126.77(11) . . ?
F2 C73 S1 112.1(2) . . ?
F3 C73 S1 111.3(2) . . ?
F3 C73 F2 107.7(3) . . ?
F1 C73 S1 110.4(2) . . ?
F1 C73 F2 108.1(3) . . ?
F1 C73 F3 107.1(3) . . ?
S1 O1 Ru1 128.47(12) . . ?
C15 C16 C17 119.9(3) . . ?
F6 C74 S2 111.5(2) . . ?
F5 C74 S2 111.1(2) . . ?
F5 C74 F6 108.0(3) . . ?
F4 C74 S2 110.5(2) . . ?
F4 C74 F6 107.6(3) . . ?
F4 C74 F5 108.1(3) . . ?
C25 C24 C23 119.8(3) . . ?
C8 C9 C10 120.5(3) . . ?
C0aa O0aa C76 108.9(4) . . ?
C0aa C1aa C75 105.3(4) . . ?
C76 C75 C1aa 102.0(4) . . ?
C75 C76 O0aa 108.4(4) . . ?
C1aa C0aa O0aa 106.3(4) . . ?
Ru2 H Ru1 102.7(16) . . ?
Ru4 Ha Ru3 102.7(18) . . ?
C1ca O1aa C8ba 109.5 . . ?
C9ba C8ba O1aa 106.4 . . ?
C0ca C9ba C8ba 101.5 . . ?
C1ca C0ca C9ba 101.5 . . ?
C0ca C1ca O1aa 106.4 . . ?
C5A C2A C8A 100.5(7) . . ?
C7A C8A C2A 107.6(7) . . ?
O6A C7A C8A 106.7(7) . . ?
C5A O6A C7A 109.8(7) . . ?
O6A C5A C2A 108.2(7) . . ?
C80 O2aa C77 109.5 . . ?
C78 C77 O2aa 109.1(7) . . ?
C78 C79 C80 102.5(5) . . ?
C79 C80 O2aa 106.4 . . ?
C82 C83 C84 104.1(12) . . ?
O9A C84 C83 103.0(11) . . ?
C81 O9A C84 110.5(9) . . ?
C82 C81 O9A 105.0(10) . . ?
C81 C82 C83 97.7(11) . . ?
C79 C78 C77 103.8(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
