# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_compound1-Et2O
_database_code_depnum_ccdc_archive 'CCDC 1869346'
_audit_update_record             
;
2018-11-23 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H55 Br N4 O Ru'
_chemical_formula_moiety         'C32 H45 Br N4 Ru, C4 H10 O'
_chemical_formula_weight         740.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_IT_number           56
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2-Y,+Z
3 1/2+X,-Y,1/2-Z
4 -X,1/2+Y,1/2-Z
5 -X,-Y,-Z
6 -1/2+X,-1/2+Y,-Z
7 -1/2-X,+Y,-1/2+Z
8 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.1160(13)
_cell_length_b                   26.145(3)
_cell_length_c                   27.303(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     7221.3(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13126
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3088.00
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  0.910

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            55285
_diffrn_reflns_av_R_equivalents  0.2316
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8253
_reflns_number_gt                3472
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1209
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8253
_refine_ls_number_parameters     343
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0377P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.36729(4) 0.36280(2) 0.54934(2) 0.02320(14) Uani 1 1 d . . . . .
Br1 Br 0.12696(5) 0.33337(2) 0.56359(2) 0.02820(16) Uani 1 1 d . . . . .
N1 N 0.4373(4) 0.27563(14) 0.62873(16) 0.0239(10) Uani 1 1 d . . . . .
H1 H 0.4317 0.2491 0.6090 0.029 Uiso 1 1 calc R U . . .
N2 N 0.4092(4) 0.32453(14) 0.61500(16) 0.0253(11) Uani 1 1 d . . . . .
N3 N 0.2296(4) 0.43499(16) 0.46849(17) 0.0324(12) Uani 1 1 d . . . . .
H2 H 0.2224 0.4118 0.4452 0.039 Uiso 1 1 calc R U . . .
N4 N 0.2777(4) 0.42510(15) 0.51308(16) 0.0254(10) Uani 1 1 d . . . . .
C1 C 0.4750(5) 0.27268(18) 0.67623(19) 0.0241(12) Uani 1 1 d . . . . .
C2 C 0.4726(5) 0.32208(19) 0.6941(2) 0.0288(13) Uani 1 1 d . . . . .
H3 H 0.4953 0.3326 0.7263 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4304(5) 0.35377(19) 0.65576(19) 0.0226(12) Uani 1 1 d . . . . .
C4 C 0.3602(5) 0.41709(17) 0.60064(18) 0.0209(11) Uani 1 1 d . . . . .
C5 C 0.4012(5) 0.40740(17) 0.6490(2) 0.0262(13) Uani 1 1 d . . . . .
C6 C 0.4025(5) 0.44620(18) 0.6842(2) 0.0300(13) Uani 1 1 d . . . . .
H4 H 0.4308 0.4390 0.7166 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3617(5) 0.49603(19) 0.6714(2) 0.0270(12) Uani 1 1 d . . . . .
C8 C 0.3190(5) 0.50560(19) 0.6230(2) 0.0271(13) Uani 1 1 d . . . . .
H5 H 0.2914 0.5390 0.6139 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3172(5) 0.46625(19) 0.58860(19) 0.0265(13) Uani 1 1 d . . . . .
C10 C 0.2693(5) 0.46951(19) 0.5379(2) 0.0253(12) Uani 1 1 d . . . . .
C11 C 0.2183(5) 0.50707(19) 0.5072(2) 0.0262(13) Uani 1 1 d . . . . .
H6 H 0.2041 0.5418 0.5159 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1923(6) 0.48585(19) 0.4628(2) 0.0293(13) Uani 1 1 d . . . . .
C13 C 0.5051(5) 0.22254(19) 0.7015(2) 0.0271(13) Uani 1 1 d . . . . .
C14 C 0.3793(5) 0.1889(2) 0.7035(2) 0.0371(15) Uani 1 1 d . . . . .
H7 H 0.3997 0.1566 0.7199 0.056 Uiso 1 1 calc R U . . .
H8 H 0.3100 0.2070 0.7217 0.056 Uiso 1 1 calc R U . . .
H9 H 0.3487 0.1820 0.6701 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6122(5) 0.19280(19) 0.6732(2) 0.0361(15) Uani 1 1 d . . . . .
H10 H 0.6305 0.1605 0.6901 0.054 Uiso 1 1 calc R U . . .
H11 H 0.5809 0.1857 0.6400 0.054 Uiso 1 1 calc R U . . .
H12 H 0.6932 0.2133 0.6717 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5520(6) 0.2331(2) 0.7533(2) 0.0404(16) Uani 1 1 d . . . . .
H13 H 0.5716 0.2007 0.7698 0.061 Uiso 1 1 calc R U . . .
H14 H 0.6321 0.2542 0.7522 0.061 Uiso 1 1 calc R U . . .
H15 H 0.4827 0.2513 0.7713 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1511(6) 0.5069(2) 0.4150(2) 0.0353(14) Uani 1 1 d . . . . .
C18 C 0.0406(6) 0.4743(2) 0.3917(2) 0.0430(16) Uani 1 1 d . . . . .
H16 H 0.0154 0.4891 0.3601 0.064 Uiso 1 1 calc R U . . .
H17 H 0.0727 0.4393 0.3867 0.064 Uiso 1 1 calc R U . . .
H18 H -0.0364 0.4737 0.4135 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2732(6) 0.5078(2) 0.3813(2) 0.0431(16) Uani 1 1 d . . . . .
H19 H 0.2482 0.5216 0.3492 0.065 Uiso 1 1 calc R U . . .
H20 H 0.3419 0.5293 0.3959 0.065 Uiso 1 1 calc R U . . .
H21 H 0.3070 0.4729 0.3772 0.065 Uiso 1 1 calc R U . . .
C20 C 0.1005(6) 0.56018(19) 0.4234(2) 0.0407(16) Uani 1 1 d . . . . .
H22 H 0.0724 0.5750 0.3921 0.061 Uiso 1 1 calc R U . . .
H23 H 0.0251 0.5591 0.4459 0.061 Uiso 1 1 calc R U . . .
H24 H 0.1709 0.5812 0.4376 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3667(6) 0.54099(19) 0.70778(19) 0.0293(13) Uani 1 1 d . . . . .
C22 C 0.2332(7) 0.5653(3) 0.7109(4) 0.128(5) Uani 1 1 d . . . . .
H25 H 0.2050 0.5761 0.6782 0.193 Uiso 1 1 calc R U . . .
H26 H 0.1697 0.5407 0.7241 0.193 Uiso 1 1 calc R U . . .
H27 H 0.2376 0.5953 0.7325 0.193 Uiso 1 1 calc R U . . .
C23 C 0.4617(9) 0.5812(3) 0.6900(3) 0.100(3) Uani 1 1 d . . . . .
H28 H 0.4346 0.5931 0.6575 0.149 Uiso 1 1 calc R U . . .
H29 H 0.4616 0.6101 0.7129 0.149 Uiso 1 1 calc R U . . .
H30 H 0.5509 0.5667 0.6882 0.149 Uiso 1 1 calc R U . . .
C24 C 0.4121(10) 0.5243(3) 0.7573(3) 0.118(4) Uani 1 1 d . . . . .
H31 H 0.4996 0.5084 0.7546 0.177 Uiso 1 1 calc R U . . .
H32 H 0.4173 0.5540 0.7791 0.177 Uiso 1 1 calc R U . . .
H33 H 0.3493 0.4994 0.7707 0.177 Uiso 1 1 calc R U . . .
C25 C 0.4242(5) 0.28950(19) 0.5092(2) 0.0314(14) Uani 1 1 d . . . . .
H34 H 0.3683 0.2591 0.5172 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3705(6) 0.32236(18) 0.47563(19) 0.0272(13) Uani 1 1 d . . . . .
H35 H 0.2811 0.3118 0.4636 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4506(6) 0.3523(2) 0.4384(2) 0.0361(15) Uani 1 1 d . . . . .
H36 H 0.4964 0.3278 0.4165 0.043 Uiso 1 1 calc R U . . .
H37 H 0.3893 0.3727 0.4180 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5519(6) 0.3876(2) 0.4607(2) 0.0409(16) Uani 1 1 d . . . . .
H38 H 0.5485 0.4206 0.4429 0.049 Uiso 1 1 calc R U . . .
H39 H 0.6406 0.3727 0.4551 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5372(5) 0.3986(2) 0.5154(2) 0.0329(14) Uani 1 1 d . . . . .
H40 H 0.5447 0.4359 0.5233 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5820(5) 0.3675(2) 0.5527(2) 0.0303(13) Uani 1 1 d . . . . .
H41 H 0.6156 0.3868 0.5818 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6459(5) 0.3164(2) 0.5459(2) 0.0325(14) Uani 1 1 d . . . . .
H42 H 0.6541 0.2997 0.5784 0.039 Uiso 1 1 calc R U . . .
H43 H 0.7363 0.3216 0.5330 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5716(5) 0.28018(19) 0.5114(2) 0.0361(15) Uani 1 1 d . . . . .
H44 H 0.6087 0.2838 0.4780 0.043 Uiso 1 1 calc R U . . .
H45 H 0.5872 0.2445 0.5222 0.043 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C4 1.995(5) . ?
Ru1 N2 2.096(4) . ?
Ru1 N4 2.111(4) . ?
Ru1 C29 2.167(5) . ?
Ru1 C30 2.177(5) . ?
Ru1 C26 2.274(5) . ?
Ru1 C25 2.282(5) . ?
Ru1 Br1 2.5796(7) . ?
N1 C1 1.354(6) . ?
N1 N2 1.362(5) . ?
N1 H1 0.8800 . ?
N2 C3 1.367(6) . ?
N3 N4 1.336(5) . ?
N3 C12 1.391(6) . ?
N3 H2 0.8800 . ?
N4 C10 1.347(6) . ?
C1 C2 1.381(6) . ?
C1 C13 1.513(7) . ?
C2 C3 1.401(7) . ?
C2 H3 0.9500 . ?
C3 C5 1.445(6) . ?
C4 C9 1.396(6) . ?
C4 C5 1.406(7) . ?
C5 C6 1.397(7) . ?
C6 C7 1.411(7) . ?
C6 H4 0.9500 . ?
C7 C8 1.410(7) . ?
C7 C21 1.540(7) . ?
C8 C9 1.394(7) . ?
C8 H5 0.9500 . ?
C9 C10 1.470(7) . ?
C10 C11 1.389(7) . ?
C11 C12 1.359(7) . ?
C11 H6 0.9500 . ?
C12 C17 1.476(7) . ?
C13 C16 1.516(7) . ?
C13 C15 1.541(7) . ?
C13 C14 1.547(7) . ?
C14 H7 0.9800 . ?
C14 H8 0.9800 . ?
C14 H9 0.9800 . ?
C15 H10 0.9800 . ?
C15 H11 0.9800 . ?
C15 H12 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C17 C20 1.502(7) . ?
C17 C19 1.542(7) . ?
C17 C18 1.544(7) . ?
C18 H16 0.9800 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C19 H19 0.9800 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C20 H22 0.9800 . ?
C20 H23 0.9800 . ?
C20 H24 0.9800 . ?
C21 C24 1.493(8) . ?
C21 C22 1.495(8) . ?
C21 C23 1.505(8) . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C23 H30 0.9800 . ?
C24 H31 0.9800 . ?
C24 H32 0.9800 . ?
C24 H33 0.9800 . ?
C25 C26 1.368(7) . ?
C25 C32 1.512(7) . ?
C25 H34 1.0000 . ?
C26 C27 1.517(7) . ?
C26 H35 1.0000 . ?
C27 C28 1.508(8) . ?
C27 H36 0.9900 . ?
C27 H37 0.9900 . ?
C28 C29 1.528(7) . ?
C28 H38 0.9900 . ?
C28 H39 0.9900 . ?
C29 C30 1.381(7) . ?
C29 H40 1.0000 . ?
C30 C31 1.497(7) . ?
C30 H41 1.0000 . ?
C31 C32 1.532(7) . ?
C31 H42 0.9900 . ?
C31 H43 0.9900 . ?
C32 H44 0.9900 . ?
C32 H45 0.9900 . ?

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
C4 Ru1 N2 75.32(17) . . ?
C4 Ru1 N4 76.40(18) . . ?
N2 Ru1 N4 148.91(16) . . ?
C4 Ru1 C29 91.2(2) . . ?
N2 Ru1 C29 114.34(19) . . ?
N4 Ru1 C29 78.82(19) . . ?
C4 Ru1 C30 88.0(2) . . ?
N2 Ru1 C30 77.82(18) . . ?
N4 Ru1 C30 113.87(18) . . ?
C29 Ru1 C30 37.08(18) . . ?
C4 Ru1 C26 162.30(18) . . ?
N2 Ru1 C26 122.14(17) . . ?
N4 Ru1 C26 87.12(17) . . ?
C29 Ru1 C26 79.1(2) . . ?
C30 Ru1 C26 92.9(2) . . ?
C4 Ru1 C25 160.7(2) . . ?
N2 Ru1 C25 87.65(18) . . ?
N4 Ru1 C25 122.07(18) . . ?
C29 Ru1 C25 87.5(2) . . ?
C30 Ru1 C25 79.4(2) . . ?
C26 Ru1 C25 34.96(17) . . ?
C4 Ru1 Br1 94.15(14) . . ?
N2 Ru1 Br1 85.37(11) . . ?
N4 Ru1 Br1 84.04(12) . . ?
C29 Ru1 Br1 160.29(15) . . ?
C30 Ru1 Br1 161.91(14) . . ?
C26 Ru1 Br1 90.46(14) . . ?
C25 Ru1 Br1 93.43(14) . . ?
C1 N1 N2 112.1(4) . . ?
C1 N1 H1 124.0 . . ?
N2 N1 H1 124.0 . . ?
N1 N2 C3 105.6(4) . . ?
N1 N2 Ru1 136.5(3) . . ?
C3 N2 Ru1 117.4(3) . . ?
N4 N3 C12 112.7(4) . . ?
N4 N3 H2 123.7 . . ?
C12 N3 H2 123.7 . . ?
N3 N4 C10 105.6(4) . . ?
N3 N4 Ru1 137.1(3) . . ?
C10 N4 Ru1 117.2(3) . . ?
N1 C1 C2 106.2(4) . . ?
N1 C1 C13 122.9(4) . . ?
C2 C1 C13 130.8(5) . . ?
C1 C2 C3 107.2(5) . . ?
C1 C2 H3 126.4 . . ?
C3 C2 H3 126.4 . . ?
N2 C3 C2 109.0(4) . . ?
N2 C3 C5 114.0(4) . . ?
C2 C3 C5 137.1(5) . . ?
C9 C4 C5 118.6(5) . . ?
C9 C4 Ru1 120.1(4) . . ?
C5 C4 Ru1 121.3(3) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 C3 127.9(5) . . ?
C4 C5 C3 110.8(4) . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H4 120.1 . . ?
C7 C6 H4 120.1 . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 C21 118.6(5) . . ?
C6 C7 C21 122.4(5) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H5 119.9 . . ?
C7 C8 H5 119.9 . . ?
C8 C9 C4 121.1(5) . . ?
C8 C9 C10 126.7(5) . . ?
C4 C9 C10 112.2(4) . . ?
N4 C10 C11 109.3(5) . . ?
N4 C10 C9 113.7(4) . . ?
C11 C10 C9 137.0(5) . . ?
C12 C11 C10 108.7(5) . . ?
C12 C11 H6 125.6 . . ?
C10 C11 H6 125.6 . . ?
C11 C12 N3 103.8(5) . . ?
C11 C12 C17 133.7(5) . . ?
N3 C12 C17 122.1(5) . . ?
C1 C13 C16 109.3(4) . . ?
C1 C13 C15 110.5(4) . . ?
C16 C13 C15 109.8(4) . . ?
C1 C13 C14 110.0(4) . . ?
C16 C13 C14 109.2(5) . . ?
C15 C13 C14 108.0(4) . . ?
C13 C14 H7 109.5 . . ?
C13 C14 H8 109.5 . . ?
H7 C14 H8 109.5 . . ?
C13 C14 H9 109.5 . . ?
H7 C14 H9 109.5 . . ?
H8 C14 H9 109.5 . . ?
C13 C15 H10 109.5 . . ?
C13 C15 H11 109.5 . . ?
H10 C15 H11 109.5 . . ?
C13 C15 H12 109.5 . . ?
H10 C15 H12 109.5 . . ?
H11 C15 H12 109.5 . . ?
C13 C16 H13 109.5 . . ?
C13 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
C13 C16 H15 109.5 . . ?
H13 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C12 C17 C20 107.9(5) . . ?
C12 C17 C19 108.0(5) . . ?
C20 C17 C19 110.5(5) . . ?
C12 C17 C18 111.3(5) . . ?
C20 C17 C18 109.2(5) . . ?
C19 C17 C18 109.9(5) . . ?
C17 C18 H16 109.5 . . ?
C17 C18 H17 109.5 . . ?
H16 C18 H17 109.5 . . ?
C17 C18 H18 109.5 . . ?
H16 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
C17 C19 H19 109.5 . . ?
C17 C19 H20 109.5 . . ?
H19 C19 H20 109.5 . . ?
C17 C19 H21 109.5 . . ?
H19 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
C17 C20 H22 109.5 . . ?
C17 C20 H23 109.5 . . ?
H22 C20 H23 109.5 . . ?
C17 C20 H24 109.5 . . ?
H22 C20 H24 109.5 . . ?
H23 C20 H24 109.5 . . ?
C24 C21 C22 110.5(6) . . ?
C24 C21 C23 107.4(6) . . ?
C22 C21 C23 107.3(6) . . ?
C24 C21 C7 111.8(5) . . ?
C22 C21 C7 109.4(5) . . ?
C23 C21 C7 110.3(5) . . ?
C21 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C22 H27 109.5 . . ?
H25 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
C21 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C21 C23 H30 109.5 . . ?
H28 C23 H30 109.5 . . ?
H29 C23 H30 109.5 . . ?
C21 C24 H31 109.5 . . ?
C21 C24 H32 109.5 . . ?
H31 C24 H32 109.5 . . ?
C21 C24 H33 109.5 . . ?
H31 C24 H33 109.5 . . ?
H32 C24 H33 109.5 . . ?
C26 C25 C32 121.3(5) . . ?
C26 C25 Ru1 72.2(3) . . ?
C32 C25 Ru1 111.4(4) . . ?
C26 C25 H34 114.9 . . ?
C32 C25 H34 114.9 . . ?
Ru1 C25 H34 114.9 . . ?
C25 C26 C27 124.0(5) . . ?
C25 C26 Ru1 72.9(3) . . ?
C27 C26 Ru1 111.1(3) . . ?
C25 C26 H35 113.9 . . ?
C27 C26 H35 113.9 . . ?
Ru1 C26 H35 113.9 . . ?
C28 C27 C26 114.2(5) . . ?
C28 C27 H36 108.7 . . ?
C26 C27 H36 108.7 . . ?
C28 C27 H37 108.7 . . ?
C26 C27 H37 108.7 . . ?
H36 C27 H37 107.6 . . ?
C27 C28 C29 116.3(5) . . ?
C27 C28 H38 108.2 . . ?
C29 C28 H38 108.2 . . ?
C27 C28 H39 108.2 . . ?
C29 C28 H39 108.2 . . ?
H38 C28 H39 107.4 . . ?
C30 C29 C28 125.4(5) . . ?
C30 C29 Ru1 71.9(3) . . ?
C28 C29 Ru1 114.5(4) . . ?
C30 C29 H40 112.8 . . ?
C28 C29 H40 112.8 . . ?
Ru1 C29 H40 112.8 . . ?
C29 C30 C31 125.2(5) . . ?
C29 C30 Ru1 71.0(3) . . ?
C31 C30 Ru1 112.0(4) . . ?
C29 C30 H41 113.7 . . ?
C31 C30 H41 113.7 . . ?
Ru1 C30 H41 113.7 . . ?
C30 C31 C32 114.6(4) . . ?
C30 C31 H42 108.6 . . ?
C32 C31 H42 108.6 . . ?
C30 C31 H43 108.6 . . ?
C32 C31 H43 108.6 . . ?
H42 C31 H43 107.6 . . ?
C25 C32 C31 114.1(5) . . ?
C25 C32 H44 108.7 . . ?
C31 C32 H44 108.7 . . ?
C25 C32 H45 108.7 . . ?
C31 C32 H45 108.7 . . ?
H44 C32 H45 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.1(5) . . . . ?
C1 N1 N2 Ru1 171.4(4) . . . . ?
C12 N3 N4 C10 1.5(6) . . . . ?
C12 N3 N4 Ru1 -173.9(4) . . . . ?
N2 N1 C1 C2 -0.7(6) . . . . ?
N2 N1 C1 C13 176.8(4) . . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
C13 C1 C2 C3 -176.2(5) . . . . ?
N1 N2 C3 C2 0.5(5) . . . . ?
Ru1 N2 C3 C2 -172.8(3) . . . . ?
N1 N2 C3 C5 -178.0(4) . . . . ?
Ru1 N2 C3 C5 8.8(5) . . . . ?
C1 C2 C3 N2 -0.9(6) . . . . ?
C1 C2 C3 C5 177.1(6) . . . . ?
C9 C4 C5 C6 -1.7(8) . . . . ?
Ru1 C4 C5 C6 176.7(4) . . . . ?
C9 C4 C5 C3 174.7(4) . . . . ?
Ru1 C4 C5 C3 -7.0(6) . . . . ?
N2 C3 C5 C6 174.5(5) . . . . ?
C2 C3 C5 C6 -3.4(10) . . . . ?
N2 C3 C5 C4 -1.5(6) . . . . ?
C2 C3 C5 C4 -179.4(6) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C3 C5 C6 C7 -175.4(5) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C5 C6 C7 C21 -177.2(5) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C21 C7 C8 C9 178.0(5) . . . . ?
C7 C8 C9 C4 -1.6(8) . . . . ?
C7 C8 C9 C10 176.6(5) . . . . ?
C5 C4 C9 C8 2.3(8) . . . . ?
Ru1 C4 C9 C8 -176.0(4) . . . . ?
C5 C4 C9 C10 -176.1(5) . . . . ?
Ru1 C4 C9 C10 5.5(6) . . . . ?
N3 N4 C10 C11 -1.5(6) . . . . ?
Ru1 N4 C10 C11 175.0(3) . . . . ?
N3 N4 C10 C9 179.6(4) . . . . ?
Ru1 N4 C10 C9 -3.9(6) . . . . ?
C8 C9 C10 N4 -179.1(5) . . . . ?
C4 C9 C10 N4 -0.8(6) . . . . ?
C8 C9 C10 C11 2.4(10) . . . . ?
C4 C9 C10 C11 -179.3(6) . . . . ?
N4 C10 C11 C12 1.0(6) . . . . ?
C9 C10 C11 C12 179.6(6) . . . . ?
C10 C11 C12 N3 -0.1(6) . . . . ?
C10 C11 C12 C17 -172.7(6) . . . . ?
N4 N3 C12 C11 -0.9(6) . . . . ?
N4 N3 C12 C17 172.8(5) . . . . ?
N1 C1 C13 C16 176.6(5) . . . . ?
C2 C1 C13 C16 -6.6(8) . . . . ?
N1 C1 C13 C15 55.6(6) . . . . ?
C2 C1 C13 C15 -127.6(6) . . . . ?
N1 C1 C13 C14 -63.5(7) . . . . ?
C2 C1 C13 C14 113.3(6) . . . . ?
C11 C12 C17 C20 -16.1(9) . . . . ?
N3 C12 C17 C20 172.4(5) . . . . ?
C11 C12 C17 C19 103.4(7) . . . . ?
N3 C12 C17 C19 -68.1(7) . . . . ?
C11 C12 C17 C18 -135.9(7) . . . . ?
N3 C12 C17 C18 52.6(7) . . . . ?
C8 C7 C21 C24 179.2(6) . . . . ?
C6 C7 C21 C24 -2.9(8) . . . . ?
C8 C7 C21 C22 56.5(8) . . . . ?
C6 C7 C21 C22 -125.7(7) . . . . ?
C8 C7 C21 C23 -61.4(7) . . . . ?
C6 C7 C21 C23 116.5(7) . . . . ?
C32 C25 C26 C27 -0.3(8) . . . . ?
Ru1 C25 C26 C27 104.3(5) . . . . ?
C32 C25 C26 Ru1 -104.6(5) . . . . ?
C25 C26 C27 C28 -59.5(7) . . . . ?
Ru1 C26 C27 C28 23.6(6) . . . . ?
C26 C27 C28 C29 -14.8(7) . . . . ?
C27 C28 C29 C30 82.3(7) . . . . ?
C27 C28 C29 Ru1 -2.2(6) . . . . ?
C28 C29 C30 C31 -3.6(9) . . . . ?
Ru1 C29 C30 C31 104.1(5) . . . . ?
C28 C29 C30 Ru1 -107.6(5) . . . . ?
C29 C30 C31 C32 -48.6(7) . . . . ?
Ru1 C30 C31 C32 33.1(6) . . . . ?
C26 C25 C32 C31 90.5(6) . . . . ?
Ru1 C25 C32 C31 8.9(6) . . . . ?
C30 C31 C32 C25 -27.7(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
####################################################################### 
# 
# 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_compound4-2THF
_database_code_depnum_ccdc_archive 'CCDC 1869349'
_audit_update_record             
;
2018-10-18 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C117 H128 N8 O2 P4 Ru2 S2'
_chemical_formula_moiety         'C109 H112 N8 P4 Ru2 S2, 2(C4 H8 O)'
_chemical_formula_weight         2068.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.341(9)
_cell_length_b                   13.779(9)
_cell_length_c                   17.827(12)
_cell_angle_alpha                98.921(4)
_cell_angle_beta                 108.772(10)
_cell_angle_gamma                110.878(8)
_cell_volume                     2554(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7394
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1082.00
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            21006
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11175
_reflns_number_gt                6723
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1182
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11175
_refine_ls_number_parameters     622
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 -0.09616(3) 0.37766(2) 0.83127(2) 0.00934(8) Uani 1 1 d . . . . .
S1 S 0.0212(2) 0.56590(17) 0.91718(14) 0.0120(4) Uani 0.5 1 d . . P . .
S2 S -0.01731(19) 0.45714(17) 1.05178(14) 0.0105(4) Uani 0.5 1 d . . P . .
P1 P 0.10400(8) 0.36613(7) 0.86525(6) 0.01016(19) Uani 1 1 d . . . . .
P2 P 0.29446(8) 0.60995(7) 1.18995(6) 0.01005(19) Uani 1 1 d . . . . .
O1 O -0.4415(4) -0.2087(3) 0.7167(3) 0.0779(15) Uani 1 1 d . . . . .
N1 N -0.1714(3) 0.2105(2) 0.93484(18) 0.0137(6) Uani 1 1 d . . . . .
H1 H -0.1451 0.2605 0.9821 0.016 Uiso 1 1 calc R U . . .
N2 N -0.1606(3) 0.2340(2) 0.86616(18) 0.0113(6) Uani 1 1 d . . . . .
N3 N -0.0432(3) 0.5619(2) 0.74319(19) 0.0153(7) Uani 1 1 d . . . . .
N4 N -0.0741(3) 0.4561(2) 0.74225(19) 0.0120(6) Uani 1 1 d . . . . .
C1 C -0.2271(4) 0.1014(3) 0.9235(2) 0.0170(8) Uani 1 1 d . . . . .
C2 C -0.2531(3) 0.0507(3) 0.8425(2) 0.0159(8) Uani 1 1 d . . . . .
H5 H -0.2906 -0.0256 0.8157 0.019 Uiso 1 1 calc R U . . .
C3 C -0.2127(3) 0.1350(3) 0.8074(2) 0.0124(7) Uani 1 1 d . . . . .
C4 C -0.1679(3) 0.2504(3) 0.7254(2) 0.0112(7) Uani 1 1 d . . . . .
C5 C -0.2159(3) 0.1432(3) 0.7266(2) 0.0126(7) Uani 1 1 d . . . . .
C6 C -0.2538(3) 0.0566(3) 0.6561(2) 0.0148(8) Uani 1 1 d . . . . .
H4 H -0.2873 -0.0166 0.6571 0.018 Uiso 1 1 calc R U . . .
C7 C -0.2419(3) 0.0789(3) 0.5843(2) 0.0164(8) Uani 1 1 d . . . . .
C8 C -0.1915(3) 0.1881(3) 0.5843(2) 0.0171(8) Uani 1 1 d . . . . .
H3 H -0.1820 0.2036 0.5361 0.021 Uiso 1 1 calc R U . . .
C9 C -0.1547(3) 0.2751(3) 0.6547(2) 0.0129(7) Uani 1 1 d . . . . .
C10 C -0.1012(3) 0.3923(3) 0.6651(2) 0.0134(7) Uani 1 1 d . . . . .
C11 C -0.0857(3) 0.4616(3) 0.6153(2) 0.0171(8) Uani 1 1 d . . . . .
H2 H -0.0967 0.4421 0.5589 0.021 Uiso 1 1 calc R U . . .
C12 C -0.0502(3) 0.5661(3) 0.6667(2) 0.0161(8) Uani 1 1 d . . . . .
C13 C -0.2510(4) 0.0570(3) 0.9919(3) 0.0236(9) Uani 1 1 d . . . . .
C14 C -0.1366(7) 0.0458(7) 1.0446(5) 0.109(3) Uani 1 1 d . U . . .
H18 H -0.1173 -0.0021 1.0097 0.163 Uiso 1 1 calc R U . . .
H19 H -0.0639 0.1178 1.0711 0.163 Uiso 1 1 calc R U . . .
H20 H -0.1539 0.0144 1.0875 0.163 Uiso 1 1 calc R U . . .
C15 C -0.2837(6) 0.1302(4) 1.0435(4) 0.0608(18) Uani 1 1 d . . . . .
H15 H -0.3586 0.1362 1.0077 0.091 Uiso 1 1 calc R U . . .
H16 H -0.3018 0.0994 1.0865 0.091 Uiso 1 1 calc R U . . .
H17 H -0.2118 0.2028 1.0700 0.091 Uiso 1 1 calc R U . . .
C16 C -0.3639(7) -0.0542(5) 0.9516(4) 0.098(3) Uani 1 1 d . . . . .
H21 H -0.4387 -0.0468 0.9171 0.146 Uiso 1 1 calc R U . . .
H22 H -0.3452 -0.1028 0.9168 0.146 Uiso 1 1 calc R U . . .
H23 H -0.3809 -0.0849 0.9949 0.146 Uiso 1 1 calc R U . . .
C17 C -0.0240(4) 0.6732(3) 0.6471(3) 0.0223(9) Uani 1 1 d . . . . .
C18 C 0.1151(4) 0.7554(4) 0.7019(3) 0.0396(12) Uani 1 1 d . . . . .
H9 H 0.1320 0.8246 0.6891 0.059 Uiso 1 1 calc R U . . .
H10 H 0.1298 0.7676 0.7606 0.059 Uiso 1 1 calc R U . . .
H11 H 0.1720 0.7263 0.6907 0.059 Uiso 1 1 calc R U . . .
C19 C -0.1106(4) 0.7202(4) 0.6670(3) 0.0354(11) Uani 1 1 d . . . . .
H6 H -0.0938 0.7894 0.6543 0.053 Uiso 1 1 calc R U . . .
H7 H -0.1996 0.6685 0.6332 0.053 Uiso 1 1 calc R U . . .
H8 H -0.0936 0.7326 0.7261 0.053 Uiso 1 1 calc R U . . .
C20 C -0.0470(5) 0.6586(4) 0.5559(3) 0.0348(11) Uani 1 1 d . . . . .
H12 H -0.0292 0.7291 0.5454 0.052 Uiso 1 1 calc R U . . .
H13 H 0.0092 0.6297 0.5432 0.052 Uiso 1 1 calc R U . . .
H14 H -0.1357 0.6074 0.5206 0.052 Uiso 1 1 calc R U . . .
C21 C -0.2819(4) -0.0167(3) 0.5076(2) 0.0210(9) Uani 1 1 d . . . . .
C22 C -0.4230(4) -0.0940(4) 0.4747(3) 0.0499(15) Uani 1 1 d . . . . .
H24 H -0.4413 -0.1197 0.5195 0.075 Uiso 1 1 calc R U . . .
H25 H -0.4739 -0.0552 0.4546 0.075 Uiso 1 1 calc R U . . .
H26 H -0.4444 -0.1565 0.4288 0.075 Uiso 1 1 calc R U . . .
C23 C -0.2568(6) 0.0214(4) 0.4372(3) 0.0506(15) Uani 1 1 d . . . . .
H30 H -0.1667 0.0711 0.4571 0.076 Uiso 1 1 calc R U . . .
H31 H -0.2790 -0.0417 0.3916 0.076 Uiso 1 1 calc R U . . .
H32 H -0.3085 0.0596 0.4173 0.076 Uiso 1 1 calc R U . . .
C24 C -0.2057(5) -0.0826(4) 0.5325(3) 0.0447(14) Uani 1 1 d . . . . .
H27 H -0.2198 -0.1086 0.5781 0.067 Uiso 1 1 calc R U . . .
H28 H -0.2336 -0.1451 0.4846 0.067 Uiso 1 1 calc R U . . .
H29 H -0.1150 -0.0359 0.5505 0.067 Uiso 1 1 calc R U . . .
C25 C -0.0236(7) 0.4708(6) 0.9610(4) 0.0108(14) Uani 0.5 1 d . . P . .
C26 C 0.1061(3) 0.2483(3) 0.8013(2) 0.0128(7) Uani 1 1 d . . . . .
C27 C 0.0510(4) 0.1423(3) 0.8061(2) 0.0192(8) Uani 1 1 d . . . . .
H52 H 0.0119 0.1302 0.8439 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0526(4) 0.0546(3) 0.7565(3) 0.0244(9) Uani 1 1 d . . . . .
H53 H 0.0162 -0.0165 0.7612 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1074(4) 0.0717(3) 0.7008(3) 0.0266(10) Uani 1 1 d . . . . .
H54 H 0.1102 0.0125 0.6675 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1584(4) 0.1746(4) 0.6928(3) 0.0292(10) Uani 1 1 d . . . . .
H55 H 0.1941 0.1853 0.6531 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1577(4) 0.2625(3) 0.7425(3) 0.0247(9) Uani 1 1 d . . . . .
H56 H 0.1926 0.3328 0.7364 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2425(3) 0.4801(3) 0.8672(2) 0.0144(8) Uani 1 1 d . . . . .
C33 C 0.2336(4) 0.5664(3) 0.8390(3) 0.0263(10) Uani 1 1 d . . . . .
H47 H 0.1539 0.5692 0.8183 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3417(4) 0.6496(3) 0.8408(3) 0.0313(11) Uani 1 1 d . . . . .
H48 H 0.3346 0.7084 0.8214 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4577(4) 0.6470(3) 0.8703(3) 0.0248(9) Uani 1 1 d . . . . .
H49 H 0.5303 0.7031 0.8706 0.030 Uiso 1 1 calc R U . . .
C36 C 0.4677(4) 0.5615(3) 0.8998(2) 0.0206(9) Uani 1 1 d . . . . .
H50 H 0.5478 0.5596 0.9208 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3614(3) 0.4787(3) 0.8987(2) 0.0184(8) Uani 1 1 d . . . . .
H51 H 0.3694 0.4210 0.9194 0.022 Uiso 1 1 calc R U . . .
C38 C 0.1701(3) 0.3656(3) 0.9746(2) 0.0129(7) Uani 1 1 d . . . . .
C39 C 0.2241(3) 0.4684(3) 1.0342(2) 0.0113(7) Uani 1 1 d . . . . .
H43 H 0.2357 0.5312 1.0161 0.014 Uiso 1 1 calc R U . . .
C40 C 0.2610(3) 0.4808(3) 1.1189(2) 0.0110(7) Uani 1 1 d . . . . .
C41 C 0.2471(3) 0.3880(3) 1.1451(2) 0.0154(8) Uani 1 1 d . . . . .
H46 H 0.2699 0.3944 1.2025 0.018 Uiso 1 1 calc R U . . .
C42 C 0.2005(4) 0.2873(3) 1.0880(3) 0.0234(9) Uani 1 1 d . . . . .
H45 H 0.1956 0.2255 1.1067 0.028 Uiso 1 1 calc R U . . .
C43 C 0.1607(4) 0.2755(3) 1.0033(2) 0.0228(9) Uani 1 1 d . . . . .
H44 H 0.1267 0.2054 0.9646 0.027 Uiso 1 1 calc R U . . .
C44 C 0.4109(3) 0.7176(3) 1.1688(2) 0.0128(7) Uani 1 1 d . . . . .
C45 C 0.4571(3) 0.8251(3) 1.2193(2) 0.0154(8) Uani 1 1 d . . . . .
H38 H 0.4229 0.8389 1.2583 0.018 Uiso 1 1 calc R U . . .
C46 C 0.5522(4) 0.9115(3) 1.2127(2) 0.0209(9) Uani 1 1 d . . . . .
H39 H 0.5818 0.9836 1.2470 0.025 Uiso 1 1 calc R U . . .
C47 C 0.6036(4) 0.8928(3) 1.1566(3) 0.0227(9) Uani 1 1 d . . . . .
H40 H 0.6679 0.9518 1.1518 0.027 Uiso 1 1 calc R U . . .
C48 C 0.5600(4) 0.7868(3) 1.1072(3) 0.0220(9) Uani 1 1 d . . . . .
H41 H 0.5962 0.7733 1.0693 0.026 Uiso 1 1 calc R U . . .
C49 C 0.4640(3) 0.7004(3) 1.1126(2) 0.0179(8) Uani 1 1 d . . . . .
H42 H 0.4341 0.6287 1.0776 0.021 Uiso 1 1 calc R U . . .
C50 C 0.4042(3) 0.6089(3) 1.2884(2) 0.0142(8) Uani 1 1 d . . . . .
C51 C 0.3685(4) 0.5918(3) 1.3530(2) 0.0225(9) Uani 1 1 d . . . . .
H33 H 0.2855 0.5809 1.3474 0.027 Uiso 1 1 calc R U . . .
C52 C 0.4534(4) 0.5904(4) 1.4265(3) 0.0270(10) Uani 1 1 d . . . . .
H34 H 0.4285 0.5801 1.4709 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5739(4) 0.6042(3) 1.4346(3) 0.0239(9) Uani 1 1 d . . . . .
H35 H 0.6322 0.6041 1.4847 0.029 Uiso 1 1 calc R U . . .
C54 C 0.6086(4) 0.6179(4) 1.3694(3) 0.0262(10) Uani 1 1 d . . . . .
H36 H 0.6903 0.6253 1.3743 0.031 Uiso 1 1 calc R U . . .
C55 C 0.5259(4) 0.6210(3) 1.2973(3) 0.0226(9) Uani 1 1 d . . . . .
H37 H 0.5516 0.6315 1.2532 0.027 Uiso 1 1 calc R U . . .
C56 C -0.4852(5) -0.3213(4) 0.6748(4) 0.0571(17) Uani 1 1 d . . . . .
H57 H -0.4679 -0.3612 0.7154 0.069 Uiso 1 1 calc R U . . .
H58 H -0.4423 -0.3296 0.6376 0.069 Uiso 1 1 calc R U . . .
C57 C -0.6296(5) -0.3652(4) 0.6240(3) 0.0446(13) Uani 1 1 d . . . . .
H59 H -0.6606 -0.4254 0.5729 0.053 Uiso 1 1 calc R U . . .
H60 H -0.6781 -0.3905 0.6575 0.053 Uiso 1 1 calc R U . . .
C58 C -0.6373(5) -0.2651(4) 0.6043(3) 0.0406(12) Uani 1 1 d . . . . .
H61 H -0.6179 -0.2559 0.5554 0.049 Uiso 1 1 calc R U . . .
H62 H -0.7224 -0.2681 0.5936 0.049 Uiso 1 1 calc R U . . .
C59 C -0.5373(5) -0.1752(4) 0.6821(4) 0.0463(14) Uani 1 1 d . . . . .
H63 H -0.5013 -0.1068 0.6688 0.056 Uiso 1 1 calc R U . . .
H64 H -0.5745 -0.1621 0.7220 0.056 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C4 2.052(4) . ?
Ru1 N4 2.088(3) . ?
Ru1 N2 2.125(3) . ?
Ru1 C25 2.174(7) . ?
Ru1 S1 2.415(3) . ?
Ru1 P1 2.4167(19) . ?
Ru1 S2 2.422(2) 2_567 ?
Ru1 P2 2.426(2) 2_567 ?
S1 S2 0.686(2) 2_567 ?
S1 C25 1.647(8) . ?
S1 C25 2.298(8) 2_567 ?
S2 S1 0.686(2) 2_567 ?
S2 C25 1.039(8) 2_567 ?
S2 C25 1.638(8) . ?
S2 S2 2.411(5) 2_567 ?
S2 Ru1 2.422(2) 2_567 ?
P1 C26 1.846(4) . ?
P1 C32 1.849(4) . ?
P1 C38 1.858(4) . ?
P2 C40 1.840(4) . ?
P2 C50 1.846(4) . ?
P2 C44 1.846(4) . ?
P2 Ru1 2.426(2) 2_567 ?
O1 C59 1.415(6) . ?
O1 C56 1.428(6) . ?
N1 N2 1.348(4) . ?
N1 C1 1.361(5) . ?
N1 H1 0.8800 . ?
N2 C3 1.368(4) . ?
N3 C12 1.350(5) . ?
N3 N4 1.365(4) . ?
N4 C10 1.377(4) . ?
C1 C2 1.380(5) . ?
C1 C13 1.512(5) . ?
C2 C3 1.415(5) . ?
C2 H5 0.9500 . ?
C3 C5 1.451(5) . ?
C4 C5 1.388(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.408(5) . ?
C6 C7 1.401(5) . ?
C6 H4 0.9500 . ?
C7 C8 1.409(5) . ?
C7 C21 1.547(5) . ?
C8 C9 1.413(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.466(5) . ?
C10 C11 1.406(5) . ?
C11 C12 1.411(5) . ?
C11 H2 0.9500 . ?
C12 C17 1.515(5) . ?
C13 C14 1.498(7) . ?
C13 C15 1.507(6) . ?
C13 C16 1.516(7) . ?
C14 H18 0.9800 . ?
C14 H19 0.9800 . ?
C14 H20 0.9800 . ?
C15 H15 0.9800 . ?
C15 H16 0.9800 . ?
C15 H17 0.9800 . ?
C16 H21 0.9800 . ?
C16 H22 0.9800 . ?
C16 H23 0.9800 . ?
C17 C20 1.524(6) . ?
C17 C19 1.533(6) . ?
C17 C18 1.542(6) . ?
C18 H9 0.9800 . ?
C18 H10 0.9800 . ?
C18 H11 0.9800 . ?
C19 H6 0.9800 . ?
C19 H7 0.9800 . ?
C19 H8 0.9800 . ?
C20 H12 0.9800 . ?
C20 H13 0.9800 . ?
C20 H14 0.9800 . ?
C21 C23 1.513(6) . ?
C21 C22 1.529(6) . ?
C21 C24 1.539(5) . ?
C22 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C23 H32 0.9800 . ?
C24 H27 0.9800 . ?
C24 H28 0.9800 . ?
C24 H29 0.9800 . ?
C25 S2 1.039(8) 2_567 ?
C25 C25 1.311(13) 2_567 ?
C25 S1 2.298(8) 2_567 ?
C26 C31 1.395(5) . ?
C26 C27 1.403(5) . ?
C27 C28 1.392(5) . ?
C27 H52 0.9500 . ?
C28 C29 1.376(6) . ?
C28 H53 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H54 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H55 0.9500 . ?
C31 H56 0.9500 . ?
C32 C33 1.386(5) . ?
C32 C37 1.400(5) . ?
C33 C34 1.401(6) . ?
C33 H47 0.9500 . ?
C34 C35 1.372(5) . ?
C34 H48 0.9500 . ?
C35 C36 1.390(5) . ?
C35 H49 0.9500 . ?
C36 C37 1.390(5) . ?
C36 H50 0.9500 . ?
C37 H51 0.9500 . ?
C38 C43 1.396(5) . ?
C38 C39 1.408(5) . ?
C39 C40 1.392(5) . ?
C39 H43 0.9500 . ?
C40 C41 1.402(5) . ?
C41 C42 1.382(5) . ?
C41 H46 0.9500 . ?
C42 C43 1.392(5) . ?
C42 H45 0.9500 . ?
C43 H44 0.9500 . ?
C44 C49 1.396(5) . ?
C44 C45 1.408(5) . ?
C45 C46 1.394(5) . ?
C45 H38 0.9500 . ?
C46 C47 1.384(5) . ?
C46 H39 0.9500 . ?
C47 C48 1.391(5) . ?
C47 H40 0.9500 . ?
C48 C49 1.391(5) . ?
C48 H41 0.9500 . ?
C49 H42 0.9500 . ?
C50 C51 1.384(5) . ?
C50 C55 1.403(5) . ?
C51 C52 1.397(5) . ?
C51 H33 0.9500 . ?
C52 C53 1.386(6) . ?
C52 H34 0.9500 . ?
C53 C54 1.378(6) . ?
C53 H35 0.9500 . ?
C54 C55 1.379(5) . ?
C54 H36 0.9500 . ?
C55 H37 0.9500 . ?
C56 C57 1.545(7) . ?
C56 H57 0.9900 . ?
C56 H58 0.9900 . ?
C57 C58 1.503(6) . ?
C57 H59 0.9900 . ?
C57 H60 0.9900 . ?
C58 C59 1.502(7) . ?
C58 H61 0.9900 . ?
C58 H62 0.9900 . ?
C59 H63 0.9900 . ?
C59 H64 0.9900 . ?

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
C4 Ru1 N4 76.97(14) . . ?
C4 Ru1 N2 74.53(14) . . ?
N4 Ru1 N2 151.43(12) . . ?
C4 Ru1 C25 161.7(2) . . ?
N4 Ru1 C25 120.8(2) . . ?
N2 Ru1 C25 87.8(2) . . ?
C4 Ru1 S1 155.37(12) . . ?
N4 Ru1 S1 79.19(11) . . ?
N2 Ru1 S1 129.35(11) . . ?
C25 Ru1 S1 41.6(2) . . ?
C4 Ru1 P1 87.30(9) . . ?
N4 Ru1 P1 93.76(8) . . ?
N2 Ru1 P1 86.82(8) . . ?
C25 Ru1 P1 87.23(18) . . ?
S1 Ru1 P1 88.17(6) . . ?
C4 Ru1 S2 169.99(11) . 2_567 ?
N4 Ru1 S2 95.48(11) . 2_567 ?
N2 Ru1 S2 113.05(11) . 2_567 ?
C25 Ru1 S2 25.4(2) . 2_567 ?
S1 Ru1 S2 16.29(5) . 2_567 ?
P1 Ru1 S2 86.64(6) . 2_567 ?
C4 Ru1 P2 96.25(9) . 2_567 ?
N4 Ru1 P2 90.73(8) . 2_567 ?
N2 Ru1 P2 90.48(8) . 2_567 ?
C25 Ru1 P2 88.24(18) . 2_567 ?
S1 Ru1 P2 90.13(6) . 2_567 ?
P1 Ru1 P2 174.81(3) . 2_567 ?
S2 Ru1 P2 90.35(6) 2_567 2_567 ?
S2 S1 C25 21.4(3) 2_567 . ?
S2 S1 C25 13.2(3) 2_567 2_567 ?
C25 S1 C25 34.0(4) . 2_567 ?
S2 S1 Ru1 82.4(3) 2_567 . ?
C25 S1 Ru1 61.3(2) . . ?
C25 S1 Ru1 95.3(2) 2_567 . ?
S1 S2 C25 144.7(5) 2_567 2_567 ?
S1 S2 C25 161.3(4) 2_567 . ?
C25 S2 C25 53.1(6) 2_567 . ?
S1 S2 S2 174.7(4) 2_567 2_567 ?
C25 S2 S2 32.9(4) 2_567 2_567 ?
C25 S2 S2 20.2(3) . 2_567 ?
S1 S2 Ru1 81.3(3) 2_567 2_567 ?
C25 S2 Ru1 63.8(4) 2_567 2_567 ?
C25 S2 Ru1 116.9(3) . 2_567 ?
S2 S2 Ru1 96.72(13) 2_567 2_567 ?
C26 P1 C32 101.12(17) . . ?
C26 P1 C38 106.00(16) . . ?
C32 P1 C38 99.34(17) . . ?
C26 P1 Ru1 117.88(11) . . ?
C32 P1 Ru1 119.48(12) . . ?
C38 P1 Ru1 110.73(11) . . ?
C40 P2 C50 100.73(16) . . ?
C40 P2 C44 105.40(17) . . ?
C50 P2 C44 98.37(17) . . ?
C40 P2 Ru1 109.12(11) . 2_567 ?
C50 P2 Ru1 125.14(12) . 2_567 ?
C44 P2 Ru1 115.68(12) . 2_567 ?
C59 O1 C56 109.3(4) . . ?
N2 N1 C1 113.0(3) . . ?
N2 N1 H1 123.5 . . ?
C1 N1 H1 123.5 . . ?
N1 N2 C3 105.1(3) . . ?
N1 N2 Ru1 136.3(2) . . ?
C3 N2 Ru1 118.6(2) . . ?
C12 N3 N4 107.1(3) . . ?
N3 N4 C10 110.4(3) . . ?
N3 N4 Ru1 132.2(2) . . ?
C10 N4 Ru1 117.3(2) . . ?
N1 C1 C2 106.2(3) . . ?
N1 C1 C13 121.8(3) . . ?
C2 C1 C13 132.0(4) . . ?
C1 C2 C3 106.3(3) . . ?
C1 C2 H5 126.9 . . ?
C3 C2 H5 126.9 . . ?
N2 C3 C2 109.5(3) . . ?
N2 C3 C5 113.4(3) . . ?
C2 C3 C5 137.0(3) . . ?
C5 C4 C9 121.0(3) . . ?
C5 C4 Ru1 120.8(3) . . ?
C9 C4 Ru1 117.9(3) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 C3 112.6(3) . . ?
C6 C5 C3 126.6(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H4 120.2 . . ?
C5 C6 H4 120.2 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 C21 119.3(3) . . ?
C8 C7 C21 121.6(3) . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H3 119.4 . . ?
C9 C8 H3 119.4 . . ?
C4 C9 C8 118.3(3) . . ?
C4 C9 C10 113.4(3) . . ?
C8 C9 C10 128.2(3) . . ?
N4 C10 C11 106.9(3) . . ?
N4 C10 C9 113.8(3) . . ?
C11 C10 C9 138.4(3) . . ?
C10 C11 C12 105.4(3) . . ?
C10 C11 H2 127.3 . . ?
C12 C11 H2 127.3 . . ?
N3 C12 C11 110.1(3) . . ?
N3 C12 C17 119.9(3) . . ?
C11 C12 C17 129.9(3) . . ?
C14 C13 C15 111.0(5) . . ?
C14 C13 C1 109.9(4) . . ?
C15 C13 C1 110.2(3) . . ?
C14 C13 C16 109.5(5) . . ?
C15 C13 C16 108.2(5) . . ?
C1 C13 C16 108.0(4) . . ?
C13 C14 H18 109.5 . . ?
C13 C14 H19 109.5 . . ?
H18 C14 H19 109.5 . . ?
C13 C14 H20 109.5 . . ?
H18 C14 H20 109.5 . . ?
H19 C14 H20 109.5 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H16 109.5 . . ?
H15 C15 H16 109.5 . . ?
C13 C15 H17 109.5 . . ?
H15 C15 H17 109.5 . . ?
H16 C15 H17 109.5 . . ?
C13 C16 H21 109.5 . . ?
C13 C16 H22 109.5 . . ?
H21 C16 H22 109.5 . . ?
C13 C16 H23 109.5 . . ?
H21 C16 H23 109.5 . . ?
H22 C16 H23 109.5 . . ?
C12 C17 C20 111.6(3) . . ?
C12 C17 C19 109.3(3) . . ?
C20 C17 C19 109.2(3) . . ?
C12 C17 C18 109.5(3) . . ?
C20 C17 C18 108.9(4) . . ?
C19 C17 C18 108.2(4) . . ?
C17 C18 H9 109.5 . . ?
C17 C18 H10 109.5 . . ?
H9 C18 H10 109.5 . . ?
C17 C18 H11 109.5 . . ?
H9 C18 H11 109.5 . . ?
H10 C18 H11 109.5 . . ?
C17 C19 H6 109.5 . . ?
C17 C19 H7 109.5 . . ?
H6 C19 H7 109.5 . . ?
C17 C19 H8 109.5 . . ?
H6 C19 H8 109.5 . . ?
H7 C19 H8 109.5 . . ?
C17 C20 H12 109.5 . . ?
C17 C20 H13 109.5 . . ?
H12 C20 H13 109.5 . . ?
C17 C20 H14 109.5 . . ?
H12 C20 H14 109.5 . . ?
H13 C20 H14 109.5 . . ?
C23 C21 C22 108.2(4) . . ?
C23 C21 C24 107.4(4) . . ?
C22 C21 C24 107.9(4) . . ?
C23 C21 C7 112.6(4) . . ?
C22 C21 C7 111.2(3) . . ?
C24 C21 C7 109.4(3) . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C23 H30 109.5 . . ?
C21 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
C21 C23 H32 109.5 . . ?
H30 C23 H32 109.5 . . ?
H31 C23 H32 109.5 . . ?
C21 C24 H27 109.5 . . ?
C21 C24 H28 109.5 . . ?
H27 C24 H28 109.5 . . ?
C21 C24 H29 109.5 . . ?
H27 C24 H29 109.5 . . ?
H28 C24 H29 109.5 . . ?
S2 C25 C25 87.6(8) 2_567 2_567 ?
S2 C25 S2 126.9(6) 2_567 . ?
C25 C25 S2 39.3(5) 2_567 . ?
S2 C25 S1 13.9(2) 2_567 . ?
C25 C25 S1 101.4(7) 2_567 . ?
S2 C25 S1 140.7(5) . . ?
S2 C25 Ru1 90.8(4) 2_567 . ?
C25 C25 Ru1 178.0(9) 2_567 . ?
S2 C25 Ru1 142.3(4) . . ?
S1 C25 Ru1 77.1(3) . . ?
S2 C25 S1 132.2(5) 2_567 2_567 ?
C25 C25 S1 44.6(5) 2_567 2_567 ?
S2 C25 S1 5.48(12) . 2_567 ?
S1 C25 S1 146.0(4) . 2_567 ?
Ru1 C25 S1 136.9(4) . 2_567 ?
C31 C26 C27 117.8(3) . . ?
C31 C26 P1 119.6(3) . . ?
C27 C26 P1 122.4(3) . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H52 119.3 . . ?
C26 C27 H52 119.3 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H53 120.3 . . ?
C27 C28 H53 120.3 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H54 119.8 . . ?
C30 C29 H54 119.8 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H55 119.8 . . ?
C31 C30 H55 119.8 . . ?
C30 C31 C26 120.6(4) . . ?
C30 C31 H56 119.7 . . ?
C26 C31 H56 119.7 . . ?
C33 C32 C37 118.8(3) . . ?
C33 C32 P1 122.9(3) . . ?
C37 C32 P1 118.2(3) . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H47 119.9 . . ?
C34 C33 H47 119.9 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H48 119.6 . . ?
C33 C34 H48 119.6 . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 H49 120.4 . . ?
C36 C35 H49 120.4 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H50 119.7 . . ?
C35 C36 H50 119.7 . . ?
C36 C37 C32 120.3(4) . . ?
C36 C37 H51 119.9 . . ?
C32 C37 H51 119.9 . . ?
C43 C38 C39 117.8(3) . . ?
C43 C38 P1 127.7(3) . . ?
C39 C38 P1 114.2(3) . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H43 119.0 . . ?
C38 C39 H43 119.0 . . ?
C39 C40 C41 118.5(3) . . ?
C39 C40 P2 119.3(3) . . ?
C41 C40 P2 121.0(3) . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H46 119.8 . . ?
C40 C41 H46 119.8 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H45 119.7 . . ?
C43 C42 H45 119.7 . . ?
C42 C43 C38 120.6(4) . . ?
C42 C43 H44 119.7 . . ?
C38 C43 H44 119.7 . . ?
C49 C44 C45 117.9(3) . . ?
C49 C44 P2 125.6(3) . . ?
C45 C44 P2 116.3(3) . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H38 119.5 . . ?
C44 C45 H38 119.5 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H39 119.8 . . ?
C45 C46 H39 119.8 . . ?
C46 C47 C48 119.3(4) . . ?
C46 C47 H40 120.3 . . ?
C48 C47 H40 120.3 . . ?
C47 C48 C49 120.6(4) . . ?
C47 C48 H41 119.7 . . ?
C49 C48 H41 119.7 . . ?
C48 C49 C44 120.9(4) . . ?
C48 C49 H42 119.5 . . ?
C44 C49 H42 119.5 . . ?
C51 C50 C55 118.4(3) . . ?
C51 C50 P2 122.0(3) . . ?
C55 C50 P2 119.5(3) . . ?
C50 C51 C52 120.7(4) . . ?
C50 C51 H33 119.7 . . ?
C52 C51 H33 119.7 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H34 120.0 . . ?
C51 C52 H34 120.0 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H35 120.2 . . ?
C52 C53 H35 120.2 . . ?
C53 C54 C55 120.6(4) . . ?
C53 C54 H36 119.7 . . ?
C55 C54 H36 119.7 . . ?
C54 C55 C50 120.7(4) . . ?
C54 C55 H37 119.7 . . ?
C50 C55 H37 119.7 . . ?
O1 C56 C57 105.8(4) . . ?
O1 C56 H57 110.6 . . ?
C57 C56 H57 110.6 . . ?
O1 C56 H58 110.6 . . ?
C57 C56 H58 110.6 . . ?
H57 C56 H58 108.7 . . ?
C58 C57 C56 100.9(4) . . ?
C58 C57 H59 111.6 . . ?
C56 C57 H59 111.6 . . ?
C58 C57 H60 111.6 . . ?
C56 C57 H60 111.6 . . ?
H59 C57 H60 109.4 . . ?
C59 C58 C57 102.6(4) . . ?
C59 C58 H61 111.2 . . ?
C57 C58 H61 111.2 . . ?
C59 C58 H62 111.2 . . ?
C57 C58 H62 111.2 . . ?
H61 C58 H62 109.2 . . ?
O1 C59 C58 107.3(4) . . ?
O1 C59 H63 110.3 . . ?
C58 C59 H63 110.3 . . ?
O1 C59 H64 110.3 . . ?
C58 C59 H64 110.3 . . ?
H63 C59 H64 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.3(4) . . . . ?
C1 N1 N2 Ru1 176.3(2) . . . . ?
C12 N3 N4 C10 0.0(4) . . . . ?
C12 N3 N4 Ru1 -176.2(2) . . . . ?
N2 N1 C1 C2 0.6(4) . . . . ?
N2 N1 C1 C13 -178.7(3) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
C13 C1 C2 C3 177.9(4) . . . . ?
N1 N2 C3 C2 -1.2(4) . . . . ?
Ru1 N2 C3 C2 -178.0(2) . . . . ?
N1 N2 C3 C5 177.1(3) . . . . ?
Ru1 N2 C3 C5 0.2(4) . . . . ?
C1 C2 C3 N2 1.6(4) . . . . ?
C1 C2 C3 C5 -176.0(4) . . . . ?
C9 C4 C5 C6 -0.7(5) . . . . ?
Ru1 C4 C5 C6 -173.9(2) . . . . ?
C9 C4 C5 C3 175.4(3) . . . . ?
Ru1 C4 C5 C3 2.2(4) . . . . ?
N2 C3 C5 C4 -1.4(4) . . . . ?
C2 C3 C5 C4 176.1(4) . . . . ?
N2 C3 C5 C6 174.4(3) . . . . ?
C2 C3 C5 C6 -8.1(7) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C3 C5 C6 C7 -174.9(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C21 179.1(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C21 C7 C8 C9 -179.8(3) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
Ru1 C4 C9 C8 173.4(2) . . . . ?
C5 C4 C9 C10 -179.3(3) . . . . ?
Ru1 C4 C9 C10 -5.9(4) . . . . ?
C7 C8 C9 C4 0.9(5) . . . . ?
C7 C8 C9 C10 -180.0(3) . . . . ?
N3 N4 C10 C11 0.4(4) . . . . ?
Ru1 N4 C10 C11 177.2(2) . . . . ?
N3 N4 C10 C9 -170.9(3) . . . . ?
Ru1 N4 C10 C9 5.9(4) . . . . ?
C4 C9 C10 N4 -0.1(4) . . . . ?
C8 C9 C10 N4 -179.3(3) . . . . ?
C4 C9 C10 C11 -167.5(4) . . . . ?
C8 C9 C10 C11 13.3(7) . . . . ?
N4 C10 C11 C12 -0.6(4) . . . . ?
C9 C10 C11 C12 167.3(4) . . . . ?
N4 N3 C12 C11 -0.3(4) . . . . ?
N4 N3 C12 C17 178.5(3) . . . . ?
C10 C11 C12 N3 0.6(4) . . . . ?
C10 C11 C12 C17 -178.1(3) . . . . ?
N1 C1 C13 C14 -87.8(6) . . . . ?
C2 C1 C13 C14 93.1(6) . . . . ?
N1 C1 C13 C15 34.8(5) . . . . ?
C2 C1 C13 C15 -144.3(5) . . . . ?
N1 C1 C13 C16 152.8(5) . . . . ?
C2 C1 C13 C16 -26.3(6) . . . . ?
N3 C12 C17 C20 -175.6(3) . . . . ?
C11 C12 C17 C20 3.0(6) . . . . ?
N3 C12 C17 C19 -54.7(5) . . . . ?
C11 C12 C17 C19 123.9(4) . . . . ?
N3 C12 C17 C18 63.7(5) . . . . ?
C11 C12 C17 C18 -117.7(4) . . . . ?
C6 C7 C21 C23 -177.1(4) . . . . ?
C8 C7 C21 C23 1.7(5) . . . . ?
C6 C7 C21 C22 61.3(5) . . . . ?
C8 C7 C21 C22 -119.9(4) . . . . ?
C6 C7 C21 C24 -57.8(5) . . . . ?
C8 C7 C21 C24 121.0(4) . . . . ?
S1 S2 C25 S2 -164.6(11) 2_567 . . 2_567 ?
C25 S2 C25 S2 -0.002(4) 2_567 . . 2_567 ?
Ru1 S2 C25 S2 1.1(7) 2_567 . . 2_567 ?
S1 S2 C25 C25 -164.6(11) 2_567 . . 2_567 ?
S2 S2 C25 C25 0.002(5) 2_567 . . 2_567 ?
Ru1 S2 C25 C25 1.1(8) 2_567 . . 2_567 ?
S1 S2 C25 S1 -167.8(9) 2_567 . . . ?
C25 S2 C25 S1 -3.2(2) 2_567 . . . ?
S2 S2 C25 S1 -3.2(2) 2_567 . . . ?
Ru1 S2 C25 S1 -2.1(8) 2_567 . . . ?
S1 S2 C25 Ru1 13.6(17) 2_567 . . . ?
C25 S2 C25 Ru1 178.2(12) 2_567 . . . ?
S2 S2 C25 Ru1 178.2(12) 2_567 . . . ?
Ru1 S2 C25 Ru1 179.3(5) 2_567 . . . ?
C25 S2 C25 S1 164.6(11) 2_567 . . 2_567 ?
S2 S2 C25 S1 164.6(11) 2_567 . . 2_567 ?
Ru1 S2 C25 S1 165.7(14) 2_567 . . 2_567 ?
C25 S1 C25 S2 -8.6(6) 2_567 . . 2_567 ?
Ru1 S1 C25 S2 170.2(10) . . . 2_567 ?
S2 S1 C25 C25 8.6(6) 2_567 . . 2_567 ?
Ru1 S1 C25 C25 178.8(8) . . . 2_567 ?
S2 S1 C25 S2 10.7(8) 2_567 . . . ?
C25 S1 C25 S2 2.07(15) 2_567 . . . ?
Ru1 S1 C25 S2 -179.1(8) . . . . ?
S2 S1 C25 Ru1 -170.2(10) 2_567 . . . ?
C25 S1 C25 Ru1 -178.8(8) 2_567 . . . ?
S2 S1 C25 S1 8.6(6) 2_567 . . 2_567 ?
C25 S1 C25 S1 -0.001(2) 2_567 . . 2_567 ?
Ru1 S1 C25 S1 178.8(8) . . . 2_567 ?
C32 P1 C26 C31 -27.5(3) . . . . ?
C38 P1 C26 C31 -130.7(3) . . . . ?
Ru1 P1 C26 C31 104.7(3) . . . . ?
C32 P1 C26 C27 156.1(3) . . . . ?
C38 P1 C26 C27 52.9(3) . . . . ?
Ru1 P1 C26 C27 -71.7(3) . . . . ?
C31 C26 C27 C28 2.8(5) . . . . ?
P1 C26 C27 C28 179.3(3) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C29 C30 C31 C26 0.2(6) . . . . ?
C27 C26 C31 C30 -2.4(6) . . . . ?
P1 C26 C31 C30 -179.0(3) . . . . ?
C26 P1 C32 C33 122.0(4) . . . . ?
C38 P1 C32 C33 -129.5(4) . . . . ?
Ru1 P1 C32 C33 -9.1(4) . . . . ?
C26 P1 C32 C37 -58.0(3) . . . . ?
C38 P1 C32 C37 50.5(3) . . . . ?
Ru1 P1 C32 C37 170.8(2) . . . . ?
C37 C32 C33 C34 1.1(6) . . . . ?
P1 C32 C33 C34 -179.0(3) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C32 0.5(6) . . . . ?
C33 C32 C37 C36 -1.4(6) . . . . ?
P1 C32 C37 C36 178.7(3) . . . . ?
C26 P1 C38 C43 -31.5(4) . . . . ?
C32 P1 C38 C43 -136.0(3) . . . . ?
Ru1 P1 C38 C43 97.4(3) . . . . ?
C26 P1 C38 C39 155.4(2) . . . . ?
C32 P1 C38 C39 50.9(3) . . . . ?
Ru1 P1 C38 C39 -75.7(3) . . . . ?
C43 C38 C39 C40 -3.5(5) . . . . ?
P1 C38 C39 C40 170.3(3) . . . . ?
C38 C39 C40 C41 2.0(5) . . . . ?
C38 C39 C40 P2 -165.4(3) . . . . ?
C50 P2 C40 C39 -154.8(3) . . . . ?
C44 P2 C40 C39 -52.9(3) . . . . ?
Ru1 P2 C40 C39 71.9(3) 2_567 . . . ?
C50 P2 C40 C41 38.2(3) . . . . ?
C44 P2 C40 C41 140.0(3) . . . . ?
Ru1 P2 C40 C41 -95.1(3) 2_567 . . . ?
C39 C40 C41 C42 1.5(5) . . . . ?
P2 C40 C41 C42 168.7(3) . . . . ?
C40 C41 C42 C43 -3.3(6) . . . . ?
C41 C42 C43 C38 1.7(6) . . . . ?
C39 C38 C43 C42 1.7(5) . . . . ?
P1 C38 C43 C42 -171.2(3) . . . . ?
C40 P2 C44 C49 -2.4(4) . . . . ?
C50 P2 C44 C49 101.2(3) . . . . ?
Ru1 P2 C44 C49 -123.0(3) 2_567 . . . ?
C40 P2 C44 C45 -176.8(3) . . . . ?
C50 P2 C44 C45 -73.2(3) . . . . ?
Ru1 P2 C44 C45 62.6(3) 2_567 . . . ?
C49 C44 C45 C46 0.4(5) . . . . ?
P2 C44 C45 C46 175.2(3) . . . . ?
C44 C45 C46 C47 -0.4(6) . . . . ?
C45 C46 C47 C48 -0.5(6) . . . . ?
C46 C47 C48 C49 1.3(6) . . . . ?
C47 C48 C49 C44 -1.3(6) . . . . ?
C45 C44 C49 C48 0.5(5) . . . . ?
P2 C44 C49 C48 -173.8(3) . . . . ?
C40 P2 C50 C51 -108.6(3) . . . . ?
C44 P2 C50 C51 143.9(3) . . . . ?
Ru1 P2 C50 C51 14.1(4) 2_567 . . . ?
C40 P2 C50 C55 68.6(3) . . . . ?
C44 P2 C50 C55 -38.9(3) . . . . ?
Ru1 P2 C50 C55 -168.7(2) 2_567 . . . ?
C55 C50 C51 C52 2.1(6) . . . . ?
P2 C50 C51 C52 179.4(3) . . . . ?
C50 C51 C52 C53 -1.2(6) . . . . ?
C51 C52 C53 C54 -0.7(6) . . . . ?
C52 C53 C54 C55 1.8(7) . . . . ?
C53 C54 C55 C50 -0.8(6) . . . . ?
C51 C50 C55 C54 -1.1(6) . . . . ?
P2 C50 C55 C54 -178.5(3) . . . . ?
C59 O1 C56 C57 -13.2(7) . . . . ?
O1 C56 C57 C58 31.3(6) . . . . ?
C56 C57 C58 C59 -36.5(5) . . . . ?
C56 O1 C59 C58 -10.7(7) . . . . ?
C57 C58 C59 O1 30.6(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 S1 . . 2_567 3.186(4) 0.880 2.362 156.0 no
N1 H1 S2 . . . 3.187(4) 0.880 2.454 141.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
####################################################################### 
# 
# 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_compound2-C6H6-C5H12
_database_code_depnum_ccdc_archive 'CCDC 1869347'
_audit_update_record             
;
2018-11-23 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C116.5 H124 Br K N8 P4 Ru2'
_chemical_formula_moiety         'C108 H112 Br K N8 P4 Ru2, C6 H6, 0.5(C5 H12)'
_chemical_formula_weight         2081.35
_chemical_melting_point          ?

_vrf_PLAT973_compound2-C6H6-C5H12 
;
PROBLEM: Check Calcd Positive Resid. Density on       Ru1       2.77 eA-3  
RESPONSE: The electron density would be due to the quality 
of the diffraction data. The Ru1 atom occupancy was confirmed 
from the synthetic scheme, and no disorder was possible for the position.

;
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.936(3)
_cell_length_b                   16.296(3)
_cell_length_c                   22.411(4)
_cell_angle_alpha                92.417(2)
_cell_angle_beta                 101.754(2)
_cell_angle_gamma                104.9134(18)
_cell_volume                     5134.7(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12027
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.89
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2162.00
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.912

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            57664
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             22894
_reflns_number_gt                16333
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1322
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22894
_refine_ls_number_parameters     1199
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.60
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.35186(2) 0.65755(2) 0.76612(2) 0.01451(7) Uani 1 1 d . . . . .
Ru2 Ru 0.14679(2) 0.31617(2) 0.73190(2) 0.01478(7) Uani 1 1 d . . . . .
Br1 Br 0.20581(2) 0.49591(2) 0.76654(2) 0.02228(8) Uani 1 1 d . . . . .
K1 K 0.36620(5) 0.45848(4) 0.70061(3) 0.02240(14) Uani 1 1 d . . . . .
P1 P 0.25644(5) 0.66753(4) 0.66867(3) 0.01501(15) Uani 1 1 d . . . . .
P2 P 0.07677(5) 0.33161(4) 0.62881(3) 0.01486(15) Uani 1 1 d . . . . .
P3 P 0.46198(5) 0.63508(5) 0.85203(3) 0.01701(16) Uani 1 1 d . . . . .
P4 P 0.24058(5) 0.30869(5) 0.83115(3) 0.01677(16) Uani 1 1 d . . . . .
N1 N 0.20934(18) 0.67377(16) 0.85186(12) 0.0252(6) Uani 1 1 d . . . . .
H1 H 0.1826 0.6189 0.8517 0.030 Uiso 1 1 calc R U . . .
N2 N 0.27552(17) 0.70601(15) 0.81989(11) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.49205(16) 0.60712(15) 0.68724(11) 0.0164(5) Uani 1 1 d . . . . .
N4 N 0.45906(16) 0.66487(15) 0.71702(11) 0.0161(5) Uani 1 1 d . . . . .
N5 N -0.01613(18) 0.37583(16) 0.77925(12) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.0093 0.4313 0.7815 0.029 Uiso 1 1 calc R U . . .
N6 N 0.02424(17) 0.31725(15) 0.76127(11) 0.0187(5) Uani 1 1 d . . . . .
N7 N 0.31956(17) 0.28776(15) 0.67468(11) 0.0173(5) Uani 1 1 d . . . . .
N8 N 0.24083(17) 0.25930(15) 0.69770(11) 0.0178(5) Uani 1 1 d . . . . .
C1 C 0.1890(2) 0.7366(2) 0.88436(16) 0.0315(8) Uani 1 1 d . . . . .
C2 C 0.2448(2) 0.8121(2) 0.87254(16) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.2465 0.8677 0.8881 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2992(2) 0.79135(18) 0.83279(14) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.4153(2) 0.78038(18) 0.77623(13) 0.0182(6) Uani 1 1 d . . . . .
C5 C 0.3822(2) 0.83642(18) 0.80911(14) 0.0192(6) Uani 1 1 d . . . . .
C6 C 0.4274(2) 0.92376(19) 0.81844(15) 0.0256(7) Uani 1 1 d . . . . .
H4 H 0.4042 0.9609 0.8412 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5067(2) 0.9563(2) 0.79433(15) 0.0271(7) Uani 1 1 d . . . . .
C8 C 0.5378(2) 0.89977(19) 0.75918(14) 0.0237(7) Uani 1 1 d . . . . .
H5 H 0.5910 0.9215 0.7417 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4922(2) 0.81332(18) 0.74961(13) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.5139(2) 0.74605(18) 0.71428(14) 0.0184(6) Uani 1 1 d . . . . .
C11 C 0.5802(2) 0.74024(19) 0.68024(14) 0.0203(6) Uani 1 1 d . . . . .
H6 H 0.6266 0.7859 0.6699 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5645(2) 0.65364(19) 0.66446(13) 0.0195(6) Uani 1 1 d . . . . .
C13 C 0.1162(3) 0.7153(3) 0.9233(2) 0.0462(11) Uani 1 1 d . . . . .
C14 C 0.0188(4) 0.7087(4) 0.8845(3) 0.095(2) Uani 1 1 d . . . . .
H7 H -0.0285 0.6949 0.9097 0.143 Uiso 1 1 calc R U . . .
H8 H 0.0181 0.7633 0.8679 0.143 Uiso 1 1 calc R U . . .
H9 H 0.0035 0.6636 0.8507 0.143 Uiso 1 1 calc R U . . .
C15 C 0.1170(3) 0.6314(3) 0.9502(2) 0.0593(13) Uani 1 1 d . . . . .
H10 H 0.1802 0.6359 0.9753 0.089 Uiso 1 1 calc R U . . .
H11 H 0.0699 0.6187 0.9756 0.089 Uiso 1 1 calc R U . . .
H12 H 0.1012 0.5856 0.9169 0.089 Uiso 1 1 calc R U . . .
C16 C 0.1458(5) 0.7861(4) 0.9779(3) 0.147(4) Uani 1 1 d . . . . .
H13 H 0.2092 0.7880 1.0016 0.220 Uiso 1 1 calc R U . . .
H14 H 0.1468 0.8415 0.9621 0.220 Uiso 1 1 calc R U . . .
H15 H 0.1001 0.7736 1.0042 0.220 Uiso 1 1 calc R U . . .
C17 C 0.6199(2) 0.6089(2) 0.63124(15) 0.0246(7) Uani 1 1 d . . . . .
C18 C 0.5532(3) 0.5355(3) 0.5857(2) 0.0572(14) Uani 1 1 d . . . . .
H16 H 0.5907 0.5075 0.5648 0.086 Uiso 1 1 calc R U . . .
H17 H 0.5155 0.4941 0.6077 0.086 Uiso 1 1 calc R U . . .
H18 H 0.5106 0.5578 0.5555 0.086 Uiso 1 1 calc R U . . .
C19 C 0.6869(3) 0.5737(3) 0.67757(19) 0.0498(11) Uani 1 1 d . . . . .
H19 H 0.7228 0.5447 0.6560 0.075 Uiso 1 1 calc R U . . .
H20 H 0.7311 0.6207 0.7062 0.075 Uiso 1 1 calc R U . . .
H21 H 0.6498 0.5330 0.7003 0.075 Uiso 1 1 calc R U . . .
C20 C 0.6783(3) 0.6714(2) 0.59557(17) 0.0363(9) Uani 1 1 d . . . . .
H22 H 0.7139 0.6418 0.5742 0.054 Uiso 1 1 calc R U . . .
H23 H 0.6356 0.6940 0.5656 0.054 Uiso 1 1 calc R U . . .
H24 H 0.7227 0.7185 0.6240 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5615(3) 1.0509(2) 0.81028(19) 0.0419(10) Uani 1 1 d . . . . .
C22 C 0.4934(4) 1.1075(2) 0.7990(3) 0.0681(15) Uani 1 1 d . . . . .
H25 H 0.4451 1.0909 0.8233 0.102 Uiso 1 1 calc R U . . .
H26 H 0.5291 1.1673 0.8112 0.102 Uiso 1 1 calc R U . . .
H27 H 0.4624 1.1004 0.7555 0.102 Uiso 1 1 calc R U . . .
C23 C 0.6074(4) 1.0652(3) 0.8783(3) 0.0846(19) Uani 1 1 d . . . . .
H28 H 0.5587 1.0456 0.9018 0.127 Uiso 1 1 calc R U . . .
H29 H 0.6550 1.0330 0.8870 0.127 Uiso 1 1 calc R U . . .
H30 H 0.6383 1.1261 0.8900 0.127 Uiso 1 1 calc R U . . .
C24 C 0.6338(4) 1.0801(3) 0.7714(3) 0.088(2) Uani 1 1 d . . . . .
H31 H 0.6015 1.0699 0.7280 0.132 Uiso 1 1 calc R U . . .
H32 H 0.6648 1.1412 0.7821 0.132 Uiso 1 1 calc R U . . .
H33 H 0.6815 1.0481 0.7791 0.132 Uiso 1 1 calc R U . . .
C25 C 0.1304(2) 0.66631(18) 0.65748(14) 0.0200(6) Uani 1 1 d . . . . .
C26 C 0.0828(2) 0.6522(2) 0.70433(17) 0.0341(8) Uani 1 1 d . . . . .
H34 H 0.1165 0.6471 0.7442 0.041 Uiso 1 1 calc R U . . .
C27 C -0.0144(3) 0.6453(3) 0.69388(19) 0.0443(10) Uani 1 1 d . . . . .
H35 H -0.0464 0.6350 0.7265 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0636(2) 0.6534(2) 0.63694(19) 0.0378(9) Uani 1 1 d . . . . .
H36 H -0.1297 0.6487 0.6300 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0173(2) 0.6683(2) 0.58989(18) 0.0379(9) Uani 1 1 d . . . . .
H37 H -0.0513 0.6742 0.5503 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0794(2) 0.6749(2) 0.60009(16) 0.0327(8) Uani 1 1 d . . . . .
H38 H 0.1110 0.6853 0.5673 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2960(2) 0.75630(18) 0.62387(14) 0.0184(6) Uani 1 1 d . . . . .
C32 C 0.3142(2) 0.83905(19) 0.65184(16) 0.0261(7) Uani 1 1 d . . . . .
H39 H 0.3104 0.8474 0.6934 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3375(2) 0.9086(2) 0.61956(17) 0.0334(8) Uani 1 1 d . . . . .
H40 H 0.3495 0.9644 0.6392 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3437(2) 0.8986(2) 0.55928(17) 0.0343(8) Uani 1 1 d . . . . .
H41 H 0.3611 0.9471 0.5377 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3242(3) 0.8169(2) 0.53047(17) 0.0338(8) Uani 1 1 d . . . . .
H42 H 0.3274 0.8092 0.4888 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2999(2) 0.7462(2) 0.56264(15) 0.0267(7) Uani 1 1 d . . . . .
H43 H 0.2859 0.6904 0.5425 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2431(2) 0.56961(17) 0.61981(13) 0.0152(6) Uani 1 1 d . . . . .
C38 C 0.1695(2) 0.49998(17) 0.62493(12) 0.0157(6) Uani 1 1 d . . . . .
H44 H 0.1232 0.5093 0.6460 0.019 Uiso 1 1 calc R U . . .
C39 C 0.15999(19) 0.41724(18) 0.60077(13) 0.0164(6) Uani 1 1 d . . . . .
C40 C 0.2233(2) 0.40554(18) 0.56508(13) 0.0170(6) Uani 1 1 d . . . . .
H45 H 0.2169 0.3504 0.5462 0.020 Uiso 1 1 calc R U . . .
C41 C 0.2957(2) 0.47514(18) 0.55732(13) 0.0187(6) Uani 1 1 d . . . . .
H46 H 0.3369 0.4674 0.5317 0.022 Uiso 1 1 calc R U . . .
C42 C 0.3086(2) 0.55568(18) 0.58662(13) 0.0170(6) Uani 1 1 d . . . . .
H47 H 0.3618 0.6012 0.5841 0.020 Uiso 1 1 calc R U . . .
C43 C -0.0333(2) 0.36598(18) 0.61062(13) 0.0184(6) Uani 1 1 d . . . . .
C44 C -0.1095(2) 0.3253(2) 0.63550(16) 0.0310(8) Uani 1 1 d . . . . .
H48 H -0.1021 0.2845 0.6638 0.037 Uiso 1 1 calc R U . . .
C45 C -0.1966(2) 0.3444(3) 0.61897(17) 0.0410(10) Uani 1 1 d . . . . .
H49 H -0.2481 0.3165 0.6362 0.049 Uiso 1 1 calc R U . . .
C46 C -0.2085(3) 0.4031(3) 0.57796(17) 0.0398(9) Uani 1 1 d . . . . .
H50 H -0.2679 0.4161 0.5671 0.048 Uiso 1 1 calc R U . . .
C47 C -0.1342(2) 0.4431(2) 0.55274(18) 0.0365(9) Uani 1 1 d . . . . .
H51 H -0.1423 0.4838 0.5244 0.044 Uiso 1 1 calc R U . . .
C48 C -0.0473(2) 0.4241(2) 0.56851(15) 0.0272(7) Uani 1 1 d . . . . .
H52 H 0.0033 0.4513 0.5502 0.033 Uiso 1 1 calc R U . . .
C49 C 0.0461(2) 0.24074(17) 0.56996(13) 0.0188(6) Uani 1 1 d . . . . .
C50 C 0.1156(2) 0.20124(19) 0.56114(15) 0.0234(7) Uani 1 1 d . . . . .
H53 H 0.1784 0.2218 0.5853 0.028 Uiso 1 1 calc R U . . .
C51 C 0.0936(3) 0.1320(2) 0.51730(16) 0.0297(7) Uani 1 1 d . . . . .
H54 H 0.1412 0.1053 0.5120 0.036 Uiso 1 1 calc R U . . .
C52 C 0.0024(3) 0.1018(2) 0.48127(16) 0.0335(8) Uani 1 1 d . . . . .
H55 H -0.0122 0.0548 0.4511 0.040 Uiso 1 1 calc R U . . .
C53 C -0.0668(3) 0.1401(2) 0.48927(16) 0.0323(8) Uani 1 1 d . . . . .
H56 H -0.1293 0.1195 0.4646 0.039 Uiso 1 1 calc R U . . .
C54 C -0.0455(2) 0.2091(2) 0.53356(14) 0.0243(7) Uani 1 1 d . . . . .
H57 H -0.0938 0.2349 0.5390 0.029 Uiso 1 1 calc R U . . .
C55 C -0.1007(2) 0.3399(2) 0.79364(15) 0.0275(7) Uani 1 1 d . . . . .
C56 C -0.1152(2) 0.2538(2) 0.78430(15) 0.0267(7) Uani 1 1 d . . . . .
H58 H -0.1683 0.2110 0.7905 0.032 Uiso 1 1 calc R U . . .
C57 C -0.0367(2) 0.24033(19) 0.76385(14) 0.0206(6) Uani 1 1 d . . . . .
C58 C 0.0812(2) 0.19364(18) 0.72485(14) 0.0206(6) Uani 1 1 d . . . . .
C59 C -0.0058(2) 0.16693(18) 0.74209(14) 0.0196(6) Uani 1 1 d . . . . .
C60 C -0.0510(2) 0.0807(2) 0.74236(15) 0.0274(7) Uani 1 1 d . . . . .
H59 H -0.1098 0.0639 0.7547 0.033 Uiso 1 1 calc R U . . .
C61 C -0.0094(3) 0.0197(2) 0.72437(16) 0.0303(8) Uani 1 1 d . . . . .
C62 C 0.0778(2) 0.04616(19) 0.70755(15) 0.0285(7) Uani 1 1 d . . . . .
H60 H 0.1069 0.0044 0.6960 0.034 Uiso 1 1 calc R U . . .
C63 C 0.1229(2) 0.13193(19) 0.70722(14) 0.0229(7) Uani 1 1 d . . . . .
C64 C 0.2149(2) 0.17167(18) 0.69156(14) 0.0212(6) Uani 1 1 d . . . . .
C65 C 0.2800(2) 0.14419(19) 0.66581(15) 0.0245(7) Uani 1 1 d . . . . .
H61 H 0.2809 0.0869 0.6570 0.029 Uiso 1 1 calc R U . . .
C66 C 0.3439(2) 0.21823(18) 0.65549(14) 0.0206(6) Uani 1 1 d . . . . .
C67 C -0.1580(3) 0.3932(2) 0.81635(18) 0.0368(9) Uani 1 1 d . . . . .
C68 C -0.1507(13) 0.4697(9) 0.7854(6) 0.077(5) Uani 0.516(16) 1 d . . P A 1
H62 H -0.1883 0.5038 0.8006 0.115 Uiso 0.516(16) 1 calc R U P A 1
H63 H -0.0840 0.5031 0.7934 0.115 Uiso 0.516(16) 1 calc R U P A 1
H64 H -0.1749 0.4542 0.7412 0.115 Uiso 0.516(16) 1 calc R U P A 1
C69 C -0.1143(11) 0.4197(10) 0.8855(4) 0.083(6) Uani 0.516(16) 1 d . . P A 1
H65 H -0.1186 0.3685 0.9074 0.124 Uiso 0.516(16) 1 calc R U P A 1
H66 H -0.0475 0.4518 0.8912 0.124 Uiso 0.516(16) 1 calc R U P A 1
H67 H -0.1493 0.4555 0.9017 0.124 Uiso 0.516(16) 1 calc R U P A 1
C70 C -0.2596(7) 0.3386(10) 0.8074(12) 0.139(12) Uani 0.516(16) 1 d . . P A 1
H68 H -0.2605 0.2877 0.8293 0.209 Uiso 0.516(16) 1 calc R U P A 1
H69 H -0.2975 0.3715 0.8235 0.209 Uiso 0.516(16) 1 calc R U P A 1
H70 H -0.2865 0.3214 0.7636 0.209 Uiso 0.516(16) 1 calc R U P A 1
C115 C -0.2304(15) 0.4131(16) 0.7603(6) 0.112(9) Uani 0.484(16) 1 d . . P A 2
H119 H -0.2733 0.3594 0.7387 0.169 Uiso 0.484(16) 1 calc R U P A 2
H120 H -0.2675 0.4477 0.7754 0.169 Uiso 0.484(16) 1 calc R U P A 2
H121 H -0.1951 0.4444 0.7322 0.169 Uiso 0.484(16) 1 calc R U P A 2
C116 C -0.0967(9) 0.4785(10) 0.8457(11) 0.134(14) Uani 0.484(16) 1 d . . P A 2
H122 H -0.1361 0.5114 0.8599 0.201 Uiso 0.484(16) 1 calc R U P A 2
H123 H -0.0490 0.4710 0.8806 0.201 Uiso 0.484(16) 1 calc R U P A 2
H124 H -0.0647 0.5090 0.8158 0.201 Uiso 0.484(16) 1 calc R U P A 2
C117 C -0.2173(10) 0.3455(8) 0.8577(7) 0.068(5) Uani 0.484(16) 1 d . . P A 2
H125 H -0.2562 0.2901 0.8365 0.102 Uiso 0.484(16) 1 calc R U P A 2
H126 H -0.1754 0.3367 0.8952 0.102 Uiso 0.484(16) 1 calc R U P A 2
H127 H -0.2588 0.3790 0.8684 0.102 Uiso 0.484(16) 1 calc R U P A 2
C71 C 0.4265(2) 0.22919(19) 0.62404(15) 0.0243(7) Uani 1 1 d . . . B 2
C72 C 0.4071(3) 0.2761(2) 0.56671(16) 0.0339(8) Uani 1 1 d . . . B 2
H71 H 0.4604 0.2833 0.5463 0.051 Uiso 1 1 calc R U . B 2
H72 H 0.3486 0.2427 0.5386 0.051 Uiso 1 1 calc R U . B 2
H73 H 0.4001 0.3323 0.5787 0.051 Uiso 1 1 calc R U . B 2
C73 C 0.5187(2) 0.2813(2) 0.66685(17) 0.0363(9) Uani 1 1 d . . . B 2
H74 H 0.5712 0.2877 0.6458 0.054 Uiso 1 1 calc R U . B 2
H75 H 0.5125 0.3377 0.6787 0.054 Uiso 1 1 calc R U . B 2
H76 H 0.5317 0.2518 0.7035 0.054 Uiso 1 1 calc R U . B 2
C74 C 0.4381(3) 0.1424(2) 0.60431(17) 0.0342(8) Uani 1 1 d . . . B 2
H77 H 0.4917 0.1506 0.5841 0.051 Uiso 1 1 calc R U . B 2
H78 H 0.4502 0.1116 0.6404 0.051 Uiso 1 1 calc R U . B 2
H79 H 0.3798 0.1093 0.5757 0.051 Uiso 1 1 calc R U . B 2
C75 C -0.0563(3) -0.0760(2) 0.72513(18) 0.0392(9) Uani 1 1 d . . . C 2
C76 C -0.1612(3) -0.0927(3) 0.7328(2) 0.0519(11) Uani 1 1 d . . . C 2
H80 H -0.1981 -0.0703 0.6992 0.078 Uiso 1 1 calc R U . C 2
H81 H -0.1894 -0.1542 0.7320 0.078 Uiso 1 1 calc R U . C 2
H82 H -0.1617 -0.0640 0.7720 0.078 Uiso 1 1 calc R U . C 2
C77 C -0.0630(3) -0.1246(2) 0.6639(2) 0.0494(11) Uani 1 1 d . . . C 2
H83 H -0.0985 -0.1004 0.6307 0.074 Uiso 1 1 calc R U . C 2
H84 H 0.0011 -0.1197 0.6575 0.074 Uiso 1 1 calc R U . C 2
H85 H -0.0959 -0.1849 0.6642 0.074 Uiso 1 1 calc R U . C 2
C78 C -0.0025(4) -0.1110(3) 0.7772(2) 0.0751(18) Uani 1 1 d . . . C 2
H86 H 0.0007 -0.0788 0.8158 0.113 Uiso 1 1 calc R U . C 2
H87 H -0.0350 -0.1712 0.7782 0.113 Uiso 1 1 calc R U . C 2
H88 H 0.0620 -0.1060 0.7715 0.113 Uiso 1 1 calc R U . C 2
C79 C 0.4381(2) 0.64977(19) 0.92863(13) 0.0192(6) Uani 1 1 d . . . D 2
C80 C 0.4196(3) 0.7262(2) 0.94480(16) 0.0330(8) Uani 1 1 d . . . D 2
H89 H 0.4189 0.7676 0.9162 0.040 Uiso 1 1 calc R U . D 2
C81 C 0.4023(3) 0.7427(3) 1.00160(16) 0.0390(9) Uani 1 1 d . . . D 2
H90 H 0.3890 0.7948 1.0118 0.047 Uiso 1 1 calc R U . D 2
C82 C 0.4043(3) 0.6833(3) 1.04359(16) 0.0394(9) Uani 1 1 d . . . D 2
H91 H 0.3912 0.6941 1.0825 0.047 Uiso 1 1 calc R U . D 2
C83 C 0.4250(3) 0.6089(2) 1.02917(16) 0.0391(9) Uani 1 1 d . . . D 2
H92 H 0.4281 0.5688 1.0586 0.047 Uiso 1 1 calc R U . D 2
C84 C 0.4414(2) 0.5916(2) 0.97209(14) 0.0289(7) Uani 1 1 d . . . D 2
H93 H 0.4550 0.5395 0.9624 0.035 Uiso 1 1 calc R U . D 2
C85 C 0.5886(2) 0.69591(19) 0.86644(15) 0.0240(7) Uani 1 1 d . . . E 2
C86 C 0.6416(2) 0.6908(2) 0.82277(15) 0.0254(7) Uani 1 1 d . . . E 2
H94 H 0.6124 0.6564 0.7851 0.031 Uiso 1 1 calc R U . E 2
C87 C 0.7373(2) 0.7358(2) 0.83405(17) 0.0366(9) Uani 1 1 d . . . E 2
H95 H 0.7732 0.7308 0.8043 0.044 Uiso 1 1 calc R U . E 2
C88 C 0.7802(3) 0.7873(3) 0.8875(2) 0.0515(11) Uani 1 1 d . . . E 2
H96 H 0.8454 0.8179 0.8949 0.062 Uiso 1 1 calc R U . E 2
C89 C 0.7284(3) 0.7943(3) 0.9302(2) 0.0595(13) Uani 1 1 d . . . E 2
H97 H 0.7578 0.8306 0.9670 0.071 Uiso 1 1 calc R U . E 2
C90 C 0.6335(3) 0.7489(2) 0.92043(17) 0.0411(10) Uani 1 1 d . . . E 2
H98 H 0.5987 0.7540 0.9509 0.049 Uiso 1 1 calc R U . E 2
C91 C 0.4637(2) 0.52267(18) 0.84532(13) 0.0178(6) Uani 1 1 d . . . F 2
C92 C 0.3809(2) 0.46336(18) 0.85171(13) 0.0176(6) Uani 1 1 d . . . F 2
H99 H 0.3362 0.4834 0.8686 0.021 Uiso 1 1 calc R U . F 2
C93 C 0.3608(2) 0.37627(18) 0.83462(13) 0.0166(6) Uani 1 1 d . . . F 2
C94 C 0.4288(2) 0.34715(19) 0.81167(14) 0.0202(6) Uani 1 1 d . . . F 2
H100 H 0.4166 0.2885 0.7982 0.024 Uiso 1 1 calc R U . F 2
C95 C 0.5142(2) 0.40441(19) 0.80867(14) 0.0220(6) Uani 1 1 d . . . F 2
H101 H 0.5614 0.3838 0.7952 0.026 Uiso 1 1 calc R U . F 2
C96 C 0.5321(2) 0.4916(2) 0.82505(13) 0.0214(6) Uani 1 1 d . . . F 2
H102 H 0.5909 0.5297 0.8224 0.026 Uiso 1 1 calc R U . F 2
C97 C 0.2147(2) 0.3489(2) 0.90243(14) 0.0243(7) Uani 1 1 d . . . G 2
C98 C 0.1218(3) 0.3424(4) 0.9055(2) 0.0724(17) Uani 1 1 d . . . G 2
H103 H 0.0719 0.3211 0.8703 0.087 Uiso 1 1 calc R U . G 2
C99 C 0.1015(4) 0.3670(5) 0.9601(2) 0.104(3) Uani 1 1 d . . . G 2
H104 H 0.0376 0.3641 0.9615 0.125 Uiso 1 1 calc R U . G 2
C100 C 0.1712(4) 0.3953(3) 1.0117(2) 0.0673(15) Uani 1 1 d . . . G 2
H105 H 0.1562 0.4121 1.0488 0.081 Uiso 1 1 calc R U . G 2
C101 C 0.2628(3) 0.3994(3) 1.00957(18) 0.0541(12) Uani 1 1 d . . . G 2
H106 H 0.3121 0.4185 1.0454 0.065 Uiso 1 1 calc R U . G 2
C102 C 0.2837(3) 0.3757(3) 0.95545(16) 0.0412(10) Uani 1 1 d . . . G 2
H107 H 0.3477 0.3779 0.9547 0.049 Uiso 1 1 calc R U . G 2
C103 C 0.2606(2) 0.20890(19) 0.86014(14) 0.0229(7) Uani 1 1 d . . . H 2
C104 C 0.1831(3) 0.1372(2) 0.85414(17) 0.0388(9) Uani 1 1 d . . . H 2
H108 H 0.1231 0.1369 0.8297 0.047 Uiso 1 1 calc R U . H 2
C105 C 0.1940(3) 0.0663(2) 0.88388(19) 0.0524(12) Uani 1 1 d . . . H 2
H109 H 0.1407 0.0180 0.8796 0.063 Uiso 1 1 calc R U . H 2
C106 C 0.2788(3) 0.0641(2) 0.91884(17) 0.0446(10) Uani 1 1 d . . . H 2
H110 H 0.2848 0.0149 0.9388 0.054 Uiso 1 1 calc R U . H 2
C107 C 0.3564(3) 0.1346(2) 0.92513(17) 0.0369(9) Uani 1 1 d . . . H 2
H111 H 0.4163 0.1338 0.9493 0.044 Uiso 1 1 calc R U . H 2
C108 C 0.3469(2) 0.2060(2) 0.89624(16) 0.0295(7) Uani 1 1 d . . . H 2
H112 H 0.4004 0.2542 0.9012 0.035 Uiso 1 1 calc R U . H 2
C109 C 0.2898(3) 0.0690(3) 0.4358(2) 0.0513(11) Uani 1 1 d . . . I 2
H113 H 0.2794 0.1184 0.4541 0.062 Uiso 1 1 calc R U . I 2
C110 C 0.3770(3) 0.0725(3) 0.4236(2) 0.0537(11) Uani 1 1 d . . . I 2
H114 H 0.4266 0.1241 0.4330 0.064 Uiso 1 1 calc R U . I 2
C111 C 0.3918(3) 0.0001(3) 0.3976(2) 0.0614(13) Uani 1 1 d . . . I 2
H115 H 0.4523 0.0015 0.3896 0.074 Uiso 1 1 calc R U . I 2
C112 C 0.3196(3) -0.0736(3) 0.3833(2) 0.0551(12) Uani 1 1 d . . . I 2
H116 H 0.3298 -0.1230 0.3649 0.066 Uiso 1 1 calc R U . I 2
C113 C 0.2322(3) -0.0767(3) 0.39533(19) 0.0462(10) Uani 1 1 d . . . I 2
H117 H 0.1822 -0.1281 0.3854 0.055 Uiso 1 1 calc R U . I 2
C114 C 0.2175(3) -0.0053(3) 0.4217(2) 0.0483(10) Uani 1 1 d . . . I 2
H118 H 0.1573 -0.0071 0.4303 0.058 Uiso 1 1 calc R U . I 2


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C4 1.963(3) . ?
Ru1 N2 2.078(2) . ?
Ru1 N4 2.102(2) . ?
Ru1 P3 2.3719(9) . ?
Ru1 P1 2.3892(8) . ?
Ru1 Br1 2.9580(5) . ?
Ru1 K1 3.5790(9) . ?
Ru2 C58 1.968(3) . ?
Ru2 N6 2.071(2) . ?
Ru2 N8 2.114(2) . ?
Ru2 P2 2.3866(9) . ?
Ru2 P4 2.4013(9) . ?
Ru2 Br1 2.8566(6) . ?
Ru2 K1 3.7110(8) . ?
Br1 K1 3.2269(8) . ?
K1 N7 2.695(2) . ?
K1 N3 2.727(2) . ?
K1 C42 3.150(3) . ?
K1 C41 3.215(3) . ?
K1 C95 3.245(3) . ?
K1 C37 3.252(3) . ?
K1 C96 3.253(3) . ?
K1 N4 3.265(2) . ?
K1 C94 3.266(3) . ?
K1 C40 3.274(3) . ?
K1 C91 3.277(3) . ?
P1 C31 1.837(3) . ?
P1 C37 1.840(3) . ?
P1 C25 1.842(3) . ?
P2 C49 1.839(3) . ?
P2 C39 1.840(3) . ?
P2 C43 1.845(3) . ?
P3 C91 1.839(3) . ?
P3 C79 1.841(3) . ?
P3 C85 1.850(3) . ?
P4 C93 1.834(3) . ?
P4 C103 1.848(3) . ?
P4 C97 1.851(3) . ?
N1 N2 1.349(3) . ?
N1 C1 1.363(4) . ?
N1 H1 0.8800 . ?
N2 C3 1.347(4) . ?
N3 C12 1.357(4) . ?
N3 N4 1.376(3) . ?
N4 C10 1.376(3) . ?
N5 N6 1.342(3) . ?
N5 C55 1.357(4) . ?
N5 H2 0.8800 . ?
N6 C57 1.358(4) . ?
N7 C66 1.355(4) . ?
N7 N8 1.360(3) . ?
N8 C64 1.373(4) . ?
C1 C2 1.367(4) . ?
C1 C13 1.511(5) . ?
C2 C3 1.407(4) . ?
C2 H3 0.9500 . ?
C3 C5 1.480(4) . ?
C4 C5 1.395(4) . ?
C4 C9 1.397(4) . ?
C5 C6 1.396(4) . ?
C6 C7 1.392(4) . ?
C6 H4 0.9500 . ?
C7 C8 1.411(4) . ?
C7 C21 1.536(4) . ?
C8 C9 1.384(4) . ?
C8 H5 0.9500 . ?
C9 C10 1.465(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.388(4) . ?
C11 H6 0.9500 . ?
C12 C17 1.513(4) . ?
C13 C14 1.510(7) . ?
C13 C15 1.518(6) . ?
C13 C16 1.556(6) . ?
C14 H7 0.9800 . ?
C14 H8 0.9800 . ?
C14 H9 0.9800 . ?
C15 H10 0.9800 . ?
C15 H11 0.9800 . ?
C15 H12 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C17 C19 1.526(5) . ?
C17 C20 1.527(4) . ?
C17 C18 1.528(5) . ?
C18 H16 0.9800 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C19 H19 0.9800 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C20 H22 0.9800 . ?
C20 H23 0.9800 . ?
C20 H24 0.9800 . ?
C21 C24 1.518(5) . ?
C21 C23 1.520(6) . ?
C21 C22 1.531(6) . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C23 H30 0.9800 . ?
C24 H31 0.9800 . ?
C24 H32 0.9800 . ?
C24 H33 0.9800 . ?
C25 C26 1.379(4) . ?
C25 C30 1.388(5) . ?
C26 C27 1.396(5) . ?
C26 H34 0.9500 . ?
C27 C28 1.367(5) . ?
C27 H35 0.9500 . ?
C28 C29 1.372(5) . ?
C28 H36 0.9500 . ?
C29 C30 1.390(5) . ?
C29 H37 0.9500 . ?
C30 H38 0.9500 . ?
C31 C36 1.390(4) . ?
C31 C32 1.399(4) . ?
C32 C33 1.378(4) . ?
C32 H39 0.9500 . ?
C33 C34 1.379(5) . ?
C33 H40 0.9500 . ?
C34 C35 1.387(5) . ?
C34 H41 0.9500 . ?
C35 C36 1.393(4) . ?
C35 H42 0.9500 . ?
C36 H43 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C42 1.399(4) . ?
C38 C39 1.393(4) . ?
C38 H44 0.9500 . ?
C39 C40 1.399(4) . ?
C40 C41 1.396(4) . ?
C40 H45 0.9500 . ?
C41 C42 1.392(4) . ?
C41 H46 0.9500 . ?
C42 H47 0.9500 . ?
C43 C48 1.389(4) . ?
C43 C44 1.395(4) . ?
C44 C45 1.395(5) . ?
C44 H48 0.9500 . ?
C45 C46 1.374(5) . ?
C45 H49 0.9500 . ?
C46 C47 1.374(5) . ?
C46 H50 0.9500 . ?
C47 C48 1.391(4) . ?
C47 H51 0.9500 . ?
C48 H52 0.9500 . ?
C49 C54 1.395(4) . ?
C49 C50 1.396(4) . ?
C50 C51 1.389(4) . ?
C50 H53 0.9500 . ?
C51 C52 1.387(5) . ?
C51 H54 0.9500 . ?
C52 C53 1.373(5) . ?
C52 H55 0.9500 . ?
C53 C54 1.394(4) . ?
C53 H56 0.9500 . ?
C54 H57 0.9500 . ?
C55 C56 1.364(5) . ?
C55 C67 1.507(5) . ?
C56 C57 1.406(4) . ?
C56 H58 0.9500 . ?
C57 C59 1.486(4) . ?
C58 C63 1.394(4) . ?
C58 C59 1.399(4) . ?
C59 C60 1.395(4) . ?
C60 C61 1.388(5) . ?
C60 H59 0.9500 . ?
C61 C62 1.395(5) . ?
C61 C75 1.538(4) . ?
C62 C63 1.388(4) . ?
C62 H60 0.9500 . ?
C63 C64 1.480(4) . ?
C64 C65 1.382(4) . ?
C65 C66 1.394(4) . ?
C65 H61 0.9500 . ?
C66 C71 1.517(4) . ?
C67 C68 1.443(11) . ?
C67 C116 1.492(12) . ?
C67 C117 1.513(10) . ?
C67 C70 1.516(11) . ?
C67 C69 1.550(11) . ?
C67 C115 1.586(13) . ?
C68 H62 0.9800 . ?
C68 H63 0.9800 . ?
C68 H64 0.9800 . ?
C69 H65 0.9800 . ?
C69 H66 0.9800 . ?
C69 H67 0.9800 . ?
C70 H68 0.9800 . ?
C70 H69 0.9800 . ?
C70 H70 0.9800 . ?
C115 H119 0.9800 . ?
C115 H120 0.9800 . ?
C115 H121 0.9800 . ?
C116 H122 0.9800 . ?
C116 H123 0.9800 . ?
C116 H124 0.9800 . ?
C117 H125 0.9800 . ?
C117 H126 0.9800 . ?
C117 H127 0.9800 . ?
C71 C73 1.526(5) . ?
C71 C74 1.526(4) . ?
C71 C72 1.538(5) . ?
C72 H71 0.9800 . ?
C72 H72 0.9800 . ?
C72 H73 0.9800 . ?
C73 H74 0.9800 . ?
C73 H75 0.9800 . ?
C73 H76 0.9800 . ?
C74 H77 0.9800 . ?
C74 H78 0.9800 . ?
C74 H79 0.9800 . ?
C75 C78 1.497(6) . ?
C75 C77 1.527(5) . ?
C75 C76 1.566(6) . ?
C76 H80 0.9800 . ?
C76 H81 0.9800 . ?
C76 H82 0.9800 . ?
C77 H83 0.9800 . ?
C77 H84 0.9800 . ?
C77 H85 0.9800 . ?
C78 H86 0.9800 . ?
C78 H87 0.9800 . ?
C78 H88 0.9800 . ?
C79 C84 1.390(4) . ?
C79 C80 1.393(4) . ?
C80 C81 1.379(5) . ?
C80 H89 0.9500 . ?
C81 C82 1.380(5) . ?
C81 H90 0.9500 . ?
C82 C83 1.368(5) . ?
C82 H91 0.9500 . ?
C83 C84 1.381(5) . ?
C83 H92 0.9500 . ?
C84 H93 0.9500 . ?
C85 C86 1.391(4) . ?
C85 C90 1.394(4) . ?
C86 C87 1.394(4) . ?
C86 H94 0.9500 . ?
C87 C88 1.370(5) . ?
C87 H95 0.9500 . ?
C88 C89 1.363(6) . ?
C88 H96 0.9500 . ?
C89 C90 1.388(5) . ?
C89 H97 0.9500 . ?
C90 H98 0.9500 . ?
C91 C96 1.395(4) . ?
C91 C92 1.396(4) . ?
C92 C93 1.392(4) . ?
C92 H99 0.9500 . ?
C93 C94 1.401(4) . ?
C94 C95 1.389(4) . ?
C94 H100 0.9500 . ?
C95 C96 1.394(4) . ?
C95 H101 0.9500 . ?
C96 H102 0.9500 . ?
C97 C102 1.375(5) . ?
C97 C98 1.381(5) . ?
C98 C99 1.386(6) . ?
C98 H103 0.9500 . ?
C99 C100 1.361(7) . ?
C99 H104 0.9500 . ?
C100 C101 1.364(7) . ?
C100 H105 0.9500 . ?
C101 C102 1.376(5) . ?
C101 H106 0.9500 . ?
C102 H107 0.9500 . ?
C103 C108 1.388(4) . ?
C103 C104 1.396(4) . ?
C104 C105 1.386(5) . ?
C104 H108 0.9500 . ?
C105 C106 1.356(6) . ?
C105 H109 0.9500 . ?
C106 C107 1.386(5) . ?
C106 H110 0.9500 . ?
C107 C108 1.380(5) . ?
C107 H111 0.9500 . ?
C108 H112 0.9500 . ?
C109 C110 1.371(6) . ?
C109 C114 1.374(6) . ?
C109 H113 0.9500 . ?
C110 C111 1.383(7) . ?
C110 H114 0.9500 . ?
C111 C112 1.367(6) . ?
C111 H115 0.9500 . ?
C112 C113 1.375(6) . ?
C112 H116 0.9500 . ?
C113 C114 1.372(6) . ?
C113 H117 0.9500 . ?
C114 H118 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
C4 Ru1 N2 77.57(11) . . ?
C4 Ru1 N4 77.64(11) . . ?
N2 Ru1 N4 155.20(9) . . ?
C4 Ru1 P3 91.26(9) . . ?
N2 Ru1 P3 93.35(8) . . ?
N4 Ru1 P3 86.72(7) . . ?
C4 Ru1 P1 91.91(9) . . ?
N2 Ru1 P1 97.33(7) . . ?
N4 Ru1 P1 83.96(7) . . ?
P3 Ru1 P1 169.28(3) . . ?
C4 Ru1 Br1 159.77(8) . . ?
N2 Ru1 Br1 82.90(7) . . ?
N4 Ru1 Br1 121.82(6) . . ?
P3 Ru1 Br1 95.14(2) . . ?
P1 Ru1 Br1 85.33(2) . . ?
C4 Ru1 K1 141.69(9) . . ?
N2 Ru1 K1 140.64(7) . . ?
N4 Ru1 K1 64.11(6) . . ?
P3 Ru1 K1 84.89(2) . . ?
P1 Ru1 K1 86.28(2) . . ?
Br1 Ru1 K1 58.235(16) . . ?
C58 Ru2 N6 78.04(11) . . ?
C58 Ru2 N8 77.42(11) . . ?
N6 Ru2 N8 155.45(9) . . ?
C58 Ru2 P2 93.35(9) . . ?
N6 Ru2 P2 92.38(7) . . ?
N8 Ru2 P2 88.36(7) . . ?
C58 Ru2 P4 91.40(9) . . ?
N6 Ru2 P4 96.03(7) . . ?
N8 Ru2 P4 85.27(7) . . ?
P2 Ru2 P4 171.05(3) . . ?
C58 Ru2 Br1 162.93(9) . . ?
N6 Ru2 Br1 85.98(7) . . ?
N8 Ru2 Br1 118.48(6) . . ?
P2 Ru2 Br1 93.28(2) . . ?
P4 Ru2 Br1 84.27(2) . . ?
C58 Ru2 K1 139.31(9) . . ?
N6 Ru2 K1 142.60(7) . . ?
N8 Ru2 K1 61.90(7) . . ?
P2 Ru2 K1 84.72(2) . . ?
P4 Ru2 K1 86.73(2) . . ?
Br1 Ru2 K1 57.092(13) . . ?
Ru2 Br1 Ru1 145.464(14) . . ?
Ru2 Br1 K1 74.903(15) . . ?
Ru1 Br1 K1 70.561(18) . . ?
N7 K1 N3 143.25(7) . . ?
N7 K1 C42 113.46(8) . . ?
N3 K1 C42 62.54(7) . . ?
N7 K1 C41 88.75(8) . . ?
N3 K1 C41 79.07(7) . . ?
C42 K1 C41 25.23(7) . . ?
N7 K1 Br1 105.87(5) . . ?
N3 K1 Br1 110.80(5) . . ?
C42 K1 Br1 93.70(6) . . ?
C41 K1 Br1 106.29(5) . . ?
N7 K1 C95 78.14(8) . . ?
N3 K1 C95 94.58(8) . . ?
C42 K1 C95 154.99(8) . . ?
C41 K1 C95 148.73(8) . . ?
Br1 K1 C95 104.58(6) . . ?
N7 K1 C37 119.68(7) . . ?
N3 K1 C37 73.42(7) . . ?
C42 K1 C37 25.19(7) . . ?
C41 K1 C37 43.88(7) . . ?
Br1 K1 C37 68.51(5) . . ?
C95 K1 C37 161.79(8) . . ?
N7 K1 C96 102.83(8) . . ?
N3 K1 C96 76.12(8) . . ?
C42 K1 C96 138.25(8) . . ?
C41 K1 C96 151.44(8) . . ?
Br1 K1 C96 95.65(6) . . ?
C95 K1 C96 24.78(7) . . ?
C37 K1 C96 137.07(8) . . ?
N7 K1 N4 167.76(7) . . ?
N3 K1 N4 24.51(6) . . ?
C42 K1 N4 64.06(7) . . ?
C41 K1 N4 87.14(7) . . ?
Br1 K1 N4 86.35(4) . . ?
C95 K1 N4 99.70(7) . . ?
C37 K1 N4 63.74(7) . . ?
C96 K1 N4 76.04(7) . . ?
N7 K1 C94 62.93(8) . . ?
N3 K1 C94 118.57(8) . . ?
C42 K1 C94 175.66(8) . . ?
C41 K1 C94 150.67(8) . . ?
Br1 K1 C94 89.75(5) . . ?
C95 K1 C94 24.63(7) . . ?
C37 K1 C94 158.16(7) . . ?
C96 K1 C94 43.72(8) . . ?
N4 K1 C94 118.88(7) . . ?
N7 K1 C40 70.76(7) . . ?
N3 K1 C40 103.69(7) . . ?
C42 K1 C40 44.34(7) . . ?
C41 K1 C40 24.83(7) . . ?
Br1 K1 C40 94.37(5) . . ?
C95 K1 C40 147.03(8) . . ?
C37 K1 C40 51.06(7) . . ?
C96 K1 C40 169.32(8) . . ?
N4 K1 C40 108.33(7) . . ?
C94 K1 C40 132.78(8) . . ?
N7 K1 C91 113.63(7) . . ?
N3 K1 C91 80.90(7) . . ?
C42 K1 C91 132.85(8) . . ?
C41 K1 C91 157.43(8) . . ?
Br1 K1 C91 71.50(5) . . ?
C95 K1 C91 43.44(7) . . ?
C37 K1 C91 119.54(7) . . ?
C96 K1 C91 24.67(7) . . ?
N4 K1 C91 70.36(7) . . ?
C94 K1 C91 50.93(7) . . ?
C40 K1 C91 165.80(7) . . ?
C31 P1 C37 105.80(13) . . ?
C31 P1 C25 98.92(13) . . ?
C37 P1 C25 99.16(13) . . ?
C31 P1 Ru1 120.14(10) . . ?
C37 P1 Ru1 107.11(9) . . ?
C25 P1 Ru1 122.86(10) . . ?
C49 P2 C39 104.65(13) . . ?
C49 P2 C43 99.71(13) . . ?
C39 P2 C43 101.27(13) . . ?
C49 P2 Ru2 119.45(10) . . ?
C39 P2 Ru2 108.48(9) . . ?
C43 P2 Ru2 120.85(10) . . ?
C91 P3 C79 102.99(13) . . ?
C91 P3 C85 104.38(14) . . ?
C79 P3 C85 100.50(14) . . ?
C91 P3 Ru1 108.54(10) . . ?
C79 P3 Ru1 118.27(10) . . ?
C85 P3 Ru1 120.12(10) . . ?
C93 P4 C103 103.74(14) . . ?
C93 P4 C97 101.83(14) . . ?
C103 P4 C97 95.20(14) . . ?
C93 P4 Ru2 106.83(9) . . ?
C103 P4 Ru2 124.16(10) . . ?
C97 P4 Ru2 121.92(11) . . ?
N2 N1 C1 111.7(3) . . ?
N2 N1 H1 124.2 . . ?
C1 N1 H1 124.2 . . ?
C3 N2 N1 106.0(2) . . ?
C3 N2 Ru1 117.20(19) . . ?
N1 N2 Ru1 136.52(19) . . ?
C12 N3 N4 106.3(2) . . ?
C12 N3 K1 153.27(19) . . ?
N4 N3 K1 100.18(15) . . ?
N3 N4 C10 109.0(2) . . ?
N3 N4 Ru1 135.74(18) . . ?
C10 N4 Ru1 115.18(18) . . ?
N3 N4 K1 55.31(13) . . ?
C10 N4 K1 164.32(18) . . ?
Ru1 N4 K1 80.49(7) . . ?
N6 N5 C55 112.3(3) . . ?
N6 N5 H2 123.8 . . ?
C55 N5 H2 123.8 . . ?
N5 N6 C57 105.7(2) . . ?
N5 N6 Ru2 137.30(19) . . ?
C57 N6 Ru2 116.95(19) . . ?
C66 N7 N8 107.3(2) . . ?
C66 N7 K1 148.38(19) . . ?
N8 N7 K1 103.69(15) . . ?
N7 N8 C64 108.9(2) . . ?
N7 N8 Ru2 135.65(18) . . ?
C64 N8 Ru2 115.20(19) . . ?
N7 N8 K1 52.65(13) . . ?
C64 N8 K1 161.05(19) . . ?
Ru2 N8 K1 83.62(7) . . ?
N1 C1 C2 106.3(3) . . ?
N1 C1 C13 120.9(3) . . ?
C2 C1 C13 132.8(3) . . ?
C1 C2 C3 106.6(3) . . ?
C1 C2 H3 126.7 . . ?
C3 C2 H3 126.7 . . ?
N2 C3 C2 109.3(3) . . ?
N2 C3 C5 113.1(2) . . ?
C2 C3 C5 136.8(3) . . ?
C5 C4 C9 119.0(3) . . ?
C5 C4 Ru1 120.0(2) . . ?
C9 C4 Ru1 121.0(2) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 C3 112.0(2) . . ?
C6 C5 C3 126.7(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H4 120.1 . . ?
C5 C6 H4 120.1 . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 C21 119.2(3) . . ?
C8 C7 C21 122.1(3) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H5 119.4 . . ?
C7 C8 H5 119.4 . . ?
C8 C9 C4 119.9(3) . . ?
C8 C9 C10 128.7(3) . . ?
C4 C9 C10 111.5(2) . . ?
N4 C10 C11 108.2(3) . . ?
N4 C10 C9 114.6(2) . . ?
C11 C10 C9 137.0(3) . . ?
C10 C11 C12 105.5(3) . . ?
C10 C11 H6 127.3 . . ?
C12 C11 H6 127.3 . . ?
N3 C12 C11 110.9(3) . . ?
N3 C12 C17 119.9(3) . . ?
C11 C12 C17 129.1(3) . . ?
C14 C13 C1 109.4(4) . . ?
C14 C13 C15 109.7(4) . . ?
C1 C13 C15 110.3(3) . . ?
C14 C13 C16 112.5(5) . . ?
C1 C13 C16 107.7(3) . . ?
C15 C13 C16 107.2(5) . . ?
C13 C14 H7 109.5 . . ?
C13 C14 H8 109.5 . . ?
H7 C14 H8 109.5 . . ?
C13 C14 H9 109.5 . . ?
H7 C14 H9 109.5 . . ?
H8 C14 H9 109.5 . . ?
C13 C15 H10 109.5 . . ?
C13 C15 H11 109.5 . . ?
H10 C15 H11 109.5 . . ?
C13 C15 H12 109.5 . . ?
H10 C15 H12 109.5 . . ?
H11 C15 H12 109.5 . . ?
C13 C16 H13 109.5 . . ?
C13 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
C13 C16 H15 109.5 . . ?
H13 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C12 C17 C19 109.6(3) . . ?
C12 C17 C20 110.1(3) . . ?
C19 C17 C20 109.1(3) . . ?
C12 C17 C18 110.9(3) . . ?
C19 C17 C18 109.1(3) . . ?
C20 C17 C18 108.0(3) . . ?
C17 C18 H16 109.5 . . ?
C17 C18 H17 109.5 . . ?
H16 C18 H17 109.5 . . ?
C17 C18 H18 109.5 . . ?
H16 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
C17 C19 H19 109.5 . . ?
C17 C19 H20 109.5 . . ?
H19 C19 H20 109.5 . . ?
C17 C19 H21 109.5 . . ?
H19 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
C17 C20 H22 109.5 . . ?
C17 C20 H23 109.5 . . ?
H22 C20 H23 109.5 . . ?
C17 C20 H24 109.5 . . ?
H22 C20 H24 109.5 . . ?
H23 C20 H24 109.5 . . ?
C24 C21 C23 111.9(4) . . ?
C24 C21 C22 106.4(4) . . ?
C23 C21 C22 106.9(4) . . ?
C24 C21 C7 112.5(3) . . ?
C23 C21 C7 108.4(3) . . ?
C22 C21 C7 110.6(3) . . ?
C21 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C22 H27 109.5 . . ?
H25 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
C21 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C21 C23 H30 109.5 . . ?
H28 C23 H30 109.5 . . ?
H29 C23 H30 109.5 . . ?
C21 C24 H31 109.5 . . ?
C21 C24 H32 109.5 . . ?
H31 C24 H32 109.5 . . ?
C21 C24 H33 109.5 . . ?
H31 C24 H33 109.5 . . ?
H32 C24 H33 109.5 . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 P1 121.6(2) . . ?
C30 C25 P1 120.2(2) . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H34 119.6 . . ?
C27 C26 H34 119.6 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H35 119.9 . . ?
C26 C27 H35 119.9 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H36 120.1 . . ?
C29 C28 H36 120.1 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H37 120.0 . . ?
C30 C29 H37 120.0 . . ?
C25 C30 C29 121.0(3) . . ?
C25 C30 H38 119.5 . . ?
C29 C30 H38 119.5 . . ?
C36 C31 C32 118.4(3) . . ?
C36 C31 P1 124.1(2) . . ?
C32 C31 P1 117.2(2) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H39 119.8 . . ?
C31 C32 H39 119.8 . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H40 119.5 . . ?
C34 C33 H40 119.5 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H41 120.4 . . ?
C35 C34 H41 120.4 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H42 120.0 . . ?
C36 C35 H42 120.0 . . ?
C31 C36 C35 120.8(3) . . ?
C31 C36 H43 119.6 . . ?
C35 C36 H43 119.6 . . ?
C38 C37 C42 117.8(3) . . ?
C38 C37 P1 115.7(2) . . ?
C42 C37 P1 125.6(2) . . ?
C38 C37 K1 80.79(16) . . ?
C42 C37 K1 73.34(16) . . ?
P1 C37 K1 106.75(11) . . ?
C37 C38 C39 123.3(3) . . ?
C37 C38 K1 74.86(16) . . ?
C39 C38 K1 77.19(16) . . ?
C37 C38 H44 118.3 . . ?
C39 C38 H44 118.3 . . ?
K1 C38 H44 120.6 . . ?
C38 C39 C40 117.8(3) . . ?
C38 C39 P2 115.9(2) . . ?
C40 C39 P2 125.6(2) . . ?
C38 C39 K1 78.57(16) . . ?
C40 C39 K1 76.35(16) . . ?
P2 C39 K1 106.73(11) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 K1 75.23(17) . . ?
C39 C40 K1 79.11(17) . . ?
C41 C40 H45 120.1 . . ?
C39 C40 H45 120.1 . . ?
K1 C40 H45 116.2 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 K1 74.77(17) . . ?
C40 C41 K1 79.94(17) . . ?
C42 C41 H46 119.5 . . ?
C40 C41 H46 119.5 . . ?
K1 C41 H46 116.4 . . ?
C41 C42 C37 119.9(3) . . ?
C41 C42 K1 80.00(17) . . ?
C37 C42 K1 81.48(16) . . ?
C41 C42 H47 120.0 . . ?
C37 C42 H47 120.0 . . ?
K1 C42 H47 108.8 . . ?
C48 C43 C44 118.3(3) . . ?
C48 C43 P2 122.9(2) . . ?
C44 C43 P2 118.4(2) . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H48 119.9 . . ?
C45 C44 H48 119.9 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H49 119.7 . . ?
C44 C45 H49 119.7 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H50 120.1 . . ?
C47 C46 H50 120.1 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H51 119.9 . . ?
C48 C47 H51 119.9 . . ?
C43 C48 C47 120.9(3) . . ?
C43 C48 H52 119.6 . . ?
C47 C48 H52 119.6 . . ?
C54 C49 C50 118.3(3) . . ?
C54 C49 P2 122.0(2) . . ?
C50 C49 P2 119.6(2) . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H53 119.8 . . ?
C49 C50 H53 119.8 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H54 119.8 . . ?
C50 C51 H54 119.8 . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H55 120.1 . . ?
C51 C52 H55 120.1 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H56 120.0 . . ?
C54 C53 H56 120.0 . . ?
C53 C54 C49 120.9(3) . . ?
C53 C54 H57 119.6 . . ?
C49 C54 H57 119.6 . . ?
N5 C55 C56 106.1(3) . . ?
N5 C55 C67 121.8(3) . . ?
C56 C55 C67 132.0(3) . . ?
C55 C56 C57 107.0(3) . . ?
C55 C56 H58 126.5 . . ?
C57 C56 H58 126.5 . . ?
N6 C57 C56 108.8(3) . . ?
N6 C57 C59 113.4(2) . . ?
C56 C57 C59 137.7(3) . . ?
C63 C58 C59 118.6(3) . . ?
C63 C58 Ru2 121.4(2) . . ?
C59 C58 Ru2 119.8(2) . . ?
C60 C59 C58 121.7(3) . . ?
C60 C59 C57 126.4(3) . . ?
C58 C59 C57 111.8(2) . . ?
C61 C60 C59 119.3(3) . . ?
C61 C60 H59 120.4 . . ?
C59 C60 H59 120.4 . . ?
C60 C61 C62 119.1(3) . . ?
C60 C61 C75 120.8(3) . . ?
C62 C61 C75 120.1(3) . . ?
C63 C62 C61 121.7(3) . . ?
C63 C62 H60 119.2 . . ?
C61 C62 H60 119.2 . . ?
C62 C63 C58 119.6(3) . . ?
C62 C63 C64 129.2(3) . . ?
C58 C63 C64 111.2(3) . . ?
N8 C64 C65 108.4(3) . . ?
N8 C64 C63 114.6(3) . . ?
C65 C64 C63 136.6(3) . . ?
C64 C65 C66 105.4(3) . . ?
C64 C65 H61 127.3 . . ?
C66 C65 H61 127.3 . . ?
N7 C66 C65 109.9(3) . . ?
N7 C66 C71 119.8(3) . . ?
C65 C66 C71 130.1(3) . . ?
C68 C67 C55 110.3(5) . . ?
C116 C67 C55 111.5(5) . . ?
C116 C67 C117 112.6(9) . . ?
C55 C67 C117 111.1(5) . . ?
C68 C67 C70 112.8(10) . . ?
C55 C67 C70 108.3(5) . . ?
C68 C67 C69 108.2(8) . . ?
C55 C67 C69 107.2(5) . . ?
C70 C67 C69 109.9(10) . . ?
C116 C67 C115 105.0(11) . . ?
C55 C67 C115 109.9(5) . . ?
C117 C67 C115 106.4(8) . . ?
C67 C68 H62 109.5 . . ?
C67 C68 H63 109.5 . . ?
H62 C68 H63 109.5 . . ?
C67 C68 H64 109.5 . . ?
H62 C68 H64 109.5 . . ?
H63 C68 H64 109.5 . . ?
C67 C69 H65 109.5 . . ?
C67 C69 H66 109.5 . . ?
H65 C69 H66 109.5 . . ?
C67 C69 H67 109.5 . . ?
H65 C69 H67 109.5 . . ?
H66 C69 H67 109.5 . . ?
C67 C70 H68 109.5 . . ?
C67 C70 H69 109.5 . . ?
H68 C70 H69 109.5 . . ?
C67 C70 H70 109.5 . . ?
H68 C70 H70 109.5 . . ?
H69 C70 H70 109.5 . . ?
C67 C115 H119 109.5 . . ?
C67 C115 H120 109.5 . . ?
H119 C115 H120 109.5 . . ?
C67 C115 H121 109.5 . . ?
H119 C115 H121 109.5 . . ?
H120 C115 H121 109.5 . . ?
C67 C116 H122 109.5 . . ?
C67 C116 H123 109.5 . . ?
H122 C116 H123 109.5 . . ?
C67 C116 H124 109.5 . . ?
H122 C116 H124 109.5 . . ?
H123 C116 H124 109.5 . . ?
C67 C117 H125 109.5 . . ?
C67 C117 H126 109.5 . . ?
H125 C117 H126 109.5 . . ?
C67 C117 H127 109.5 . . ?
H125 C117 H127 109.5 . . ?
H126 C117 H127 109.5 . . ?
C66 C71 C73 110.6(3) . . ?
C66 C71 C74 110.5(3) . . ?
C73 C71 C74 109.0(3) . . ?
C66 C71 C72 109.2(3) . . ?
C73 C71 C72 108.9(3) . . ?
C74 C71 C72 108.5(3) . . ?
C71 C72 H71 109.5 . . ?
C71 C72 H72 109.5 . . ?
H71 C72 H72 109.5 . . ?
C71 C72 H73 109.5 . . ?
H71 C72 H73 109.5 . . ?
H72 C72 H73 109.5 . . ?
C71 C73 H74 109.5 . . ?
C71 C73 H75 109.5 . . ?
H74 C73 H75 109.5 . . ?
C71 C73 H76 109.5 . . ?
H74 C73 H76 109.5 . . ?
H75 C73 H76 109.5 . . ?
C71 C74 H77 109.5 . . ?
C71 C74 H78 109.5 . . ?
H77 C74 H78 109.5 . . ?
C71 C74 H79 109.5 . . ?
H77 C74 H79 109.5 . . ?
H78 C74 H79 109.5 . . ?
C78 C75 C77 111.2(4) . . ?
C78 C75 C61 110.5(3) . . ?
C77 C75 C61 110.3(3) . . ?
C78 C75 C76 107.8(4) . . ?
C77 C75 C76 105.4(3) . . ?
C61 C75 C76 111.7(3) . . ?
C75 C76 H80 109.5 . . ?
C75 C76 H81 109.5 . . ?
H80 C76 H81 109.5 . . ?
C75 C76 H82 109.5 . . ?
H80 C76 H82 109.5 . . ?
H81 C76 H82 109.5 . . ?
C75 C77 H83 109.5 . . ?
C75 C77 H84 109.5 . . ?
H83 C77 H84 109.5 . . ?
C75 C77 H85 109.5 . . ?
H83 C77 H85 109.5 . . ?
H84 C77 H85 109.5 . . ?
C75 C78 H86 109.5 . . ?
C75 C78 H87 109.5 . . ?
H86 C78 H87 109.5 . . ?
C75 C78 H88 109.5 . . ?
H86 C78 H88 109.5 . . ?
H87 C78 H88 109.5 . . ?
C84 C79 C80 118.0(3) . . ?
C84 C79 P3 124.5(2) . . ?
C80 C79 P3 117.4(2) . . ?
C81 C80 C79 121.0(3) . . ?
C81 C80 H89 119.5 . . ?
C79 C80 H89 119.5 . . ?
C80 C81 C82 119.9(3) . . ?
C80 C81 H90 120.1 . . ?
C82 C81 H90 120.1 . . ?
C83 C82 C81 120.0(3) . . ?
C83 C82 H91 120.0 . . ?
C81 C82 H91 120.0 . . ?
C82 C83 C84 120.4(3) . . ?
C82 C83 H92 119.8 . . ?
C84 C83 H92 119.8 . . ?
C83 C84 C79 120.7(3) . . ?
C83 C84 H93 119.6 . . ?
C79 C84 H93 119.6 . . ?
C86 C85 C90 117.9(3) . . ?
C86 C85 P3 120.5(2) . . ?
C90 C85 P3 121.6(3) . . ?
C85 C86 C87 120.4(3) . . ?
C85 C86 H94 119.8 . . ?
C87 C86 H94 119.8 . . ?
C88 C87 C86 120.8(4) . . ?
C88 C87 H95 119.6 . . ?
C86 C87 H95 119.6 . . ?
C89 C88 C87 119.4(3) . . ?
C89 C88 H96 120.3 . . ?
C87 C88 H96 120.3 . . ?
C88 C89 C90 120.9(4) . . ?
C88 C89 H97 119.6 . . ?
C90 C89 H97 119.6 . . ?
C89 C90 C85 120.6(3) . . ?
C89 C90 H98 119.7 . . ?
C85 C90 H98 119.7 . . ?
C96 C91 C92 117.7(3) . . ?
C96 C91 P3 125.9(2) . . ?
C92 C91 P3 115.6(2) . . ?
C96 C91 K1 76.70(17) . . ?
C92 C91 K1 80.56(17) . . ?
P3 C91 K1 103.47(11) . . ?
C93 C92 C91 123.3(3) . . ?
C93 C92 K1 78.10(16) . . ?
C91 C92 K1 75.12(17) . . ?
C93 C92 H99 118.3 . . ?
C91 C92 H99 118.3 . . ?
K1 C92 H99 119.2 . . ?
C92 C93 C94 117.8(3) . . ?
C92 C93 P4 118.7(2) . . ?
C94 C93 P4 122.8(2) . . ?
C92 C93 K1 77.88(16) . . ?
C94 C93 K1 74.55(16) . . ?
P4 C93 K1 108.79(11) . . ?
C95 C94 C93 119.7(3) . . ?
C95 C94 K1 76.82(18) . . ?
C93 C94 K1 81.03(17) . . ?
C95 C94 H100 120.1 . . ?
C93 C94 H100 120.1 . . ?
K1 C94 H100 112.5 . . ?
C94 C95 C96 121.4(3) . . ?
C94 C95 K1 78.55(18) . . ?
C96 C95 K1 77.92(18) . . ?
C94 C95 H101 119.3 . . ?
C96 C95 H101 119.3 . . ?
K1 C95 H101 114.6 . . ?
C95 C96 C91 119.9(3) . . ?
C95 C96 K1 77.30(18) . . ?
C91 C96 K1 78.63(17) . . ?
C95 C96 H102 120.1 . . ?
C91 C96 H102 120.1 . . ?
K1 C96 H102 114.6 . . ?
C102 C97 C98 117.8(3) . . ?
C102 C97 P4 122.1(3) . . ?
C98 C97 P4 119.6(3) . . ?
C97 C98 C99 119.8(4) . . ?
C97 C98 H103 120.1 . . ?
C99 C98 H103 120.1 . . ?
C100 C99 C98 121.4(5) . . ?
C100 C99 H104 119.3 . . ?
C98 C99 H104 119.3 . . ?
C99 C100 C101 119.1(4) . . ?
C99 C100 H105 120.4 . . ?
C101 C100 H105 120.4 . . ?
C100 C101 C102 119.8(4) . . ?
C100 C101 H106 120.1 . . ?
C102 C101 H106 120.1 . . ?
C97 C102 C101 121.9(4) . . ?
C97 C102 H107 119.1 . . ?
C101 C102 H107 119.1 . . ?
C108 C103 C104 117.8(3) . . ?
C108 C103 P4 122.2(2) . . ?
C104 C103 P4 119.2(3) . . ?
C105 C104 C103 119.9(4) . . ?
C105 C104 H108 120.0 . . ?
C103 C104 H108 120.0 . . ?
C106 C105 C104 121.7(4) . . ?
C106 C105 H109 119.1 . . ?
C104 C105 H109 119.1 . . ?
C105 C106 C107 119.1(3) . . ?
C105 C106 H110 120.4 . . ?
C107 C106 H110 120.4 . . ?
C108 C107 C106 120.0(4) . . ?
C108 C107 H111 120.0 . . ?
C106 C107 H111 120.0 . . ?
C107 C108 C103 121.4(3) . . ?
C107 C108 H112 119.3 . . ?
C103 C108 H112 119.3 . . ?
C110 C109 C114 120.6(4) . . ?
C110 C109 H113 119.7 . . ?
C114 C109 H113 119.7 . . ?
C109 C110 C111 119.3(4) . . ?
C109 C110 H114 120.3 . . ?
C111 C110 H114 120.3 . . ?
C112 C111 C110 120.0(4) . . ?
C112 C111 H115 120.0 . . ?
C110 C111 H115 120.0 . . ?
C111 C112 C113 120.5(4) . . ?
C111 C112 H116 119.7 . . ?
C113 C112 H116 119.7 . . ?
C114 C113 C112 119.7(4) . . ?
C114 C113 H117 120.2 . . ?
C112 C113 H117 120.2 . . ?
C113 C114 C109 119.9(4) . . ?
C113 C114 H118 120.0 . . ?
C109 C114 H118 120.0 . . ?

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
C1 N1 N2 C3 0.9(4) . . . . ?
C1 N1 N2 Ru1 174.3(3) . . . . ?
C12 N3 N4 C10 -2.3(3) . . . . ?
K1 N3 N4 C10 -178.97(18) . . . . ?
C12 N3 N4 Ru1 -179.8(2) . . . . ?
K1 N3 N4 Ru1 3.5(3) . . . . ?
C12 N3 N4 K1 176.6(3) . . . . ?
C55 N5 N6 C57 0.3(4) . . . . ?
C55 N5 N6 Ru2 179.4(2) . . . . ?
C66 N7 N8 C64 -1.3(3) . . . . ?
K1 N7 N8 C64 -175.07(19) . . . . ?
C66 N7 N8 Ru2 -174.9(2) . . . . ?
K1 N7 N8 Ru2 11.3(3) . . . . ?
C66 N7 N8 K1 173.7(3) . . . . ?
N2 N1 C1 C2 0.0(4) . . . . ?
N2 N1 C1 C13 179.6(3) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
C13 C1 C2 C3 179.7(4) . . . . ?
N1 N2 C3 C2 -1.3(4) . . . . ?
Ru1 N2 C3 C2 -176.3(2) . . . . ?
N1 N2 C3 C5 171.0(3) . . . . ?
Ru1 N2 C3 C5 -4.0(4) . . . . ?
C1 C2 C3 N2 1.3(4) . . . . ?
C1 C2 C3 C5 -168.3(4) . . . . ?
C9 C4 C5 C6 -3.3(5) . . . . ?
Ru1 C4 C5 C6 178.3(2) . . . . ?
C9 C4 C5 C3 178.5(3) . . . . ?
Ru1 C4 C5 C3 0.2(4) . . . . ?
N2 C3 C5 C4 2.5(4) . . . . ?
C2 C3 C5 C4 171.8(4) . . . . ?
N2 C3 C5 C6 -175.5(3) . . . . ?
C2 C3 C5 C6 -6.2(6) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C3 C5 C6 C7 178.3(3) . . . . ?
C5 C6 C7 C8 1.9(5) . . . . ?
C5 C6 C7 C21 -174.0(3) . . . . ?
C6 C7 C8 C9 -1.4(5) . . . . ?
C21 C7 C8 C9 174.4(3) . . . . ?
C7 C8 C9 C4 -1.5(5) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C5 C4 C9 C8 3.8(5) . . . . ?
Ru1 C4 C9 C8 -177.8(2) . . . . ?
C5 C4 C9 C10 -176.9(3) . . . . ?
Ru1 C4 C9 C10 1.5(4) . . . . ?
N3 N4 C10 C11 2.4(3) . . . . ?
Ru1 N4 C10 C11 -179.5(2) . . . . ?
K1 N4 C10 C11 -0.8(8) . . . . ?
N3 N4 C10 C9 -174.2(2) . . . . ?
Ru1 N4 C10 C9 3.9(3) . . . . ?
K1 N4 C10 C9 -177.3(6) . . . . ?
C8 C9 C10 N4 175.7(3) . . . . ?
C4 C9 C10 N4 -3.5(4) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C4 C9 C10 C11 -178.7(4) . . . . ?
N4 C10 C11 C12 -1.5(3) . . . . ?
C9 C10 C11 C12 174.0(3) . . . . ?
N4 N3 C12 C11 1.4(3) . . . . ?
K1 N3 C12 C11 174.0(3) . . . . ?
N4 N3 C12 C17 177.1(3) . . . . ?
K1 N3 C12 C17 -10.2(6) . . . . ?
C10 C11 C12 N3 0.0(4) . . . . ?
C10 C11 C12 C17 -175.2(3) . . . . ?
N1 C1 C13 C14 -87.4(5) . . . . ?
C2 C1 C13 C14 92.1(6) . . . . ?
N1 C1 C13 C15 33.3(5) . . . . ?
C2 C1 C13 C15 -147.2(4) . . . . ?
N1 C1 C13 C16 150.0(5) . . . . ?
C2 C1 C13 C16 -30.5(7) . . . . ?
N3 C12 C17 C19 -75.1(4) . . . . ?
C11 C12 C17 C19 99.8(4) . . . . ?
N3 C12 C17 C20 164.9(3) . . . . ?
C11 C12 C17 C20 -20.2(5) . . . . ?
N3 C12 C17 C18 45.4(4) . . . . ?
C11 C12 C17 C18 -139.7(4) . . . . ?
C6 C7 C21 C24 -169.2(4) . . . . ?
C8 C7 C21 C24 15.0(6) . . . . ?
C6 C7 C21 C23 66.5(5) . . . . ?
C8 C7 C21 C23 -109.3(4) . . . . ?
C6 C7 C21 C22 -50.3(5) . . . . ?
C8 C7 C21 C22 133.9(4) . . . . ?
C31 P1 C25 C26 -140.6(3) . . . . ?
C37 P1 C25 C26 111.7(3) . . . . ?
Ru1 P1 C25 C26 -5.6(3) . . . . ?
C31 P1 C25 C30 43.1(3) . . . . ?
C37 P1 C25 C30 -64.6(3) . . . . ?
Ru1 P1 C25 C30 178.1(2) . . . . ?
C30 C25 C26 C27 1.1(5) . . . . ?
P1 C25 C26 C27 -175.3(3) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
P1 C25 C30 C29 175.6(3) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?
C37 P1 C31 C36 8.2(3) . . . . ?
C25 P1 C31 C36 -94.0(3) . . . . ?
Ru1 P1 C31 C36 129.4(2) . . . . ?
C37 P1 C31 C32 -178.2(2) . . . . ?
C25 P1 C31 C32 79.5(3) . . . . ?
Ru1 P1 C31 C32 -57.0(3) . . . . ?
C36 C31 C32 C33 -1.4(5) . . . . ?
P1 C31 C32 C33 -175.4(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C32 C31 C36 C35 1.9(5) . . . . ?
P1 C31 C36 C35 175.4(3) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C31 P1 C37 C38 -145.2(2) . . . . ?
C25 P1 C37 C38 -43.1(2) . . . . ?
Ru1 P1 C37 C38 85.5(2) . . . . ?
C31 P1 C37 C42 45.9(3) . . . . ?
C25 P1 C37 C42 148.0(3) . . . . ?
Ru1 P1 C37 C42 -83.4(3) . . . . ?
C31 P1 C37 K1 127.13(11) . . . . ?
C25 P1 C37 K1 -130.82(12) . . . . ?
Ru1 P1 C37 K1 -2.16(11) . . . . ?
C42 C37 C38 C39 2.5(4) . . . . ?
P1 C37 C38 C39 -167.3(2) . . . . ?
K1 C37 C38 C39 -63.1(3) . . . . ?
C42 C37 C38 K1 65.6(2) . . . . ?
P1 C37 C38 K1 -104.23(17) . . . . ?
C37 C38 C39 C40 -5.8(4) . . . . ?
K1 C38 C39 C40 -67.7(2) . . . . ?
C37 C38 C39 P2 165.2(2) . . . . ?
K1 C38 C39 P2 103.20(17) . . . . ?
C37 C38 C39 K1 62.0(3) . . . . ?
C49 P2 C39 C38 159.1(2) . . . . ?
C43 P2 C39 C38 55.8(2) . . . . ?
Ru2 P2 C39 C38 -72.4(2) . . . . ?
C49 P2 C39 C40 -30.8(3) . . . . ?
C43 P2 C39 C40 -134.1(3) . . . . ?
Ru2 P2 C39 C40 97.8(3) . . . . ?
C49 P2 C39 K1 -115.75(13) . . . . ?
C43 P2 C39 K1 140.96(11) . . . . ?
Ru2 P2 C39 K1 12.80(11) . . . . ?
C38 C39 C40 C41 3.1(4) . . . . ?
P2 C39 C40 C41 -166.8(2) . . . . ?
K1 C39 C40 C41 -65.9(3) . . . . ?
C38 C39 C40 K1 69.0(2) . . . . ?
P2 C39 C40 K1 -101.0(2) . . . . ?
C39 C40 C41 C42 2.6(4) . . . . ?
K1 C40 C41 C42 -65.3(3) . . . . ?
C39 C40 C41 K1 67.9(3) . . . . ?
C40 C41 C42 C37 -6.0(4) . . . . ?
K1 C41 C42 C37 -74.0(2) . . . . ?
C40 C41 C42 K1 68.0(3) . . . . ?
C38 C37 C42 C41 3.5(4) . . . . ?
P1 C37 C42 C41 172.2(2) . . . . ?
K1 C37 C42 C41 73.2(3) . . . . ?
C38 C37 C42 K1 -69.7(2) . . . . ?
P1 C37 C42 K1 99.0(2) . . . . ?
C49 P2 C43 C48 -88.6(3) . . . . ?
C39 P2 C43 C48 18.6(3) . . . . ?
Ru2 P2 C43 C48 138.3(2) . . . . ?
C49 P2 C43 C44 84.7(3) . . . . ?
C39 P2 C43 C44 -168.1(3) . . . . ?
Ru2 P2 C43 C44 -48.4(3) . . . . ?
C48 C43 C44 C45 -1.2(5) . . . . ?
P2 C43 C44 C45 -174.7(3) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C47 0.4(6) . . . . ?
C45 C46 C47 C48 0.1(6) . . . . ?
C44 C43 C48 C47 1.7(5) . . . . ?
P2 C43 C48 C47 174.9(3) . . . . ?
C46 C47 C48 C43 -1.2(5) . . . . ?
C39 P2 C49 C54 -113.5(3) . . . . ?
C43 P2 C49 C54 -9.0(3) . . . . ?
Ru2 P2 C49 C54 124.9(2) . . . . ?
C39 P2 C49 C50 66.9(3) . . . . ?
C43 P2 C49 C50 171.3(2) . . . . ?
Ru2 P2 C49 C50 -54.7(3) . . . . ?
C54 C49 C50 C51 -0.2(4) . . . . ?
P2 C49 C50 C51 179.4(2) . . . . ?
C49 C50 C51 C52 0.7(5) . . . . ?
C50 C51 C52 C53 -0.5(5) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C49 0.5(5) . . . . ?
C50 C49 C54 C53 -0.3(5) . . . . ?
P2 C49 C54 C53 -180.0(2) . . . . ?
N6 N5 C55 C56 -0.1(4) . . . . ?
N6 N5 C55 C67 178.6(3) . . . . ?
N5 C55 C56 C57 -0.1(4) . . . . ?
C67 C55 C56 C57 -178.7(4) . . . . ?
N5 N6 C57 C56 -0.3(3) . . . . ?
Ru2 N6 C57 C56 -179.7(2) . . . . ?
N5 N6 C57 C59 176.9(2) . . . . ?
Ru2 N6 C57 C59 -2.4(3) . . . . ?
C55 C56 C57 N6 0.3(4) . . . . ?
C55 C56 C57 C59 -176.0(4) . . . . ?
C63 C58 C59 C60 0.4(5) . . . . ?
Ru2 C58 C59 C60 -174.9(2) . . . . ?
C63 C58 C59 C57 175.8(3) . . . . ?
Ru2 C58 C59 C57 0.5(4) . . . . ?
N6 C57 C59 C60 176.4(3) . . . . ?
C56 C57 C59 C60 -7.4(6) . . . . ?
N6 C57 C59 C58 1.3(4) . . . . ?
C56 C57 C59 C58 177.5(4) . . . . ?
C58 C59 C60 C61 -0.8(5) . . . . ?
C57 C59 C60 C61 -175.5(3) . . . . ?
C59 C60 C61 C62 1.2(5) . . . . ?
C59 C60 C61 C75 178.9(3) . . . . ?
C60 C61 C62 C63 -1.3(5) . . . . ?
C75 C61 C62 C63 -179.0(3) . . . . ?
C61 C62 C63 C58 0.9(5) . . . . ?
C61 C62 C63 C64 179.3(3) . . . . ?
C59 C58 C63 C62 -0.4(5) . . . . ?
Ru2 C58 C63 C62 174.8(2) . . . . ?
C59 C58 C63 C64 -179.1(3) . . . . ?
Ru2 C58 C63 C64 -3.8(4) . . . . ?
N7 N8 C64 C65 1.7(3) . . . . ?
Ru2 N8 C64 C65 176.8(2) . . . . ?
K1 N8 C64 C65 -10.4(8) . . . . ?
N7 N8 C64 C63 -172.3(2) . . . . ?
Ru2 N8 C64 C63 2.8(3) . . . . ?
K1 N8 C64 C63 175.6(5) . . . . ?
C62 C63 C64 N8 -178.1(3) . . . . ?
C58 C63 C64 N8 0.4(4) . . . . ?
C62 C63 C64 C65 10.2(6) . . . . ?
C58 C63 C64 C65 -171.3(4) . . . . ?
N8 C64 C65 C66 -1.4(4) . . . . ?
C63 C64 C65 C66 170.6(4) . . . . ?
N8 N7 C66 C65 0.4(3) . . . . ?
K1 N7 C66 C65 168.8(3) . . . . ?
N8 N7 C66 C71 176.6(3) . . . . ?
K1 N7 C66 C71 -15.1(5) . . . . ?
C64 C65 C66 N7 0.6(4) . . . . ?
C64 C65 C66 C71 -175.0(3) . . . . ?
N5 C55 C67 C68 37.0(10) . . . . ?
C56 C55 C67 C68 -144.7(9) . . . . ?
N5 C55 C67 C116 -24.7(13) . . . . ?
C56 C55 C67 C116 153.6(12) . . . . ?
N5 C55 C67 C117 -151.2(8) . . . . ?
C56 C55 C67 C117 27.1(9) . . . . ?
N5 C55 C67 C70 160.9(12) . . . . ?
C56 C55 C67 C70 -20.8(13) . . . . ?
N5 C55 C67 C69 -80.6(8) . . . . ?
C56 C55 C67 C69 97.7(8) . . . . ?
N5 C55 C67 C115 91.3(11) . . . . ?
C56 C55 C67 C115 -90.4(11) . . . . ?
N7 C66 C71 C73 61.4(4) . . . . ?
C65 C66 C71 C73 -123.3(4) . . . . ?
N7 C66 C71 C74 -177.7(3) . . . . ?
C65 C66 C71 C74 -2.4(5) . . . . ?
N7 C66 C71 C72 -58.4(4) . . . . ?
C65 C66 C71 C72 116.9(4) . . . . ?
C60 C61 C75 C78 -106.7(4) . . . . ?
C62 C61 C75 C78 71.0(5) . . . . ?
C60 C61 C75 C77 130.1(4) . . . . ?
C62 C61 C75 C77 -52.2(5) . . . . ?
C60 C61 C75 C76 13.2(5) . . . . ?
C62 C61 C75 C76 -169.0(3) . . . . ?
C91 P3 C79 C84 11.4(3) . . . . ?
C85 P3 C79 C84 -96.2(3) . . . . ?
Ru1 P3 C79 C84 131.0(2) . . . . ?
C91 P3 C79 C80 -171.5(3) . . . . ?
C85 P3 C79 C80 80.9(3) . . . . ?
Ru1 P3 C79 C80 -51.9(3) . . . . ?
C84 C79 C80 C81 -1.8(5) . . . . ?
P3 C79 C80 C81 -179.2(3) . . . . ?
C79 C80 C81 C82 0.8(6) . . . . ?
C80 C81 C82 C83 1.1(6) . . . . ?
C81 C82 C83 C84 -1.8(6) . . . . ?
C82 C83 C84 C79 0.7(5) . . . . ?
C80 C79 C84 C83 1.1(5) . . . . ?
P3 C79 C84 C83 178.2(3) . . . . ?
C91 P3 C85 C86 63.0(3) . . . . ?
C79 P3 C85 C86 169.5(3) . . . . ?
Ru1 P3 C85 C86 -58.9(3) . . . . ?
C91 P3 C85 C90 -117.9(3) . . . . ?
C79 P3 C85 C90 -11.4(3) . . . . ?
Ru1 P3 C85 C90 120.2(3) . . . . ?
C90 C85 C86 C87 1.7(5) . . . . ?
P3 C85 C86 C87 -179.2(3) . . . . ?
C85 C86 C87 C88 -1.5(6) . . . . ?
C86 C87 C88 C89 0.1(7) . . . . ?
C87 C88 C89 C90 1.0(8) . . . . ?
C88 C89 C90 C85 -0.7(7) . . . . ?
C86 C85 C90 C89 -0.6(6) . . . . ?
P3 C85 C90 C89 -179.7(4) . . . . ?
C79 P3 C91 C96 -133.1(3) . . . . ?
C85 P3 C91 C96 -28.5(3) . . . . ?
Ru1 P3 C91 C96 100.7(3) . . . . ?
C79 P3 C91 C92 57.9(2) . . . . ?
C85 P3 C91 C92 162.5(2) . . . . ?
Ru1 P3 C91 C92 -68.3(2) . . . . ?
C79 P3 C91 K1 143.70(11) . . . . ?
C85 P3 C91 K1 -111.69(13) . . . . ?
Ru1 P3 C91 K1 17.54(11) . . . . ?
C96 C91 C92 C93 -4.9(4) . . . . ?
P3 C91 C92 C93 165.0(2) . . . . ?
K1 C91 C92 C93 64.5(3) . . . . ?
C96 C91 C92 K1 -69.5(2) . . . . ?
P3 C91 C92 K1 100.50(18) . . . . ?
C91 C92 C93 C94 2.0(4) . . . . ?
K1 C92 C93 C94 65.1(2) . . . . ?
C91 C92 C93 P4 -168.1(2) . . . . ?
K1 C92 C93 P4 -104.96(18) . . . . ?
C91 C92 C93 K1 -63.1(3) . . . . ?
C103 P4 C93 C92 -142.3(2) . . . . ?
C97 P4 C93 C92 -43.9(3) . . . . ?
Ru2 P4 C93 C92 85.0(2) . . . . ?
C103 P4 C93 C94 48.2(3) . . . . ?
C97 P4 C93 C94 146.6(3) . . . . ?
Ru2 P4 C93 C94 -84.5(2) . . . . ?
C103 P4 C93 K1 131.54(12) . . . . ?
C97 P4 C93 K1 -130.03(13) . . . . ?
Ru2 P4 C93 K1 -1.14(12) . . . . ?
C92 C93 C94 C95 2.2(4) . . . . ?
P4 C93 C94 C95 171.8(2) . . . . ?
K1 C93 C94 C95 69.1(3) . . . . ?
C92 C93 C94 K1 -66.9(2) . . . . ?
P4 C93 C94 K1 102.7(2) . . . . ?
C93 C94 C95 C96 -3.4(5) . . . . ?
K1 C94 C95 C96 68.0(3) . . . . ?
C93 C94 C95 K1 -71.4(3) . . . . ?
C94 C95 C96 C91 0.4(5) . . . . ?
K1 C95 C96 C91 68.7(3) . . . . ?
C94 C95 C96 K1 -68.4(3) . . . . ?
C92 C91 C96 C95 3.6(4) . . . . ?
P3 C91 C96 C95 -165.2(2) . . . . ?
K1 C91 C96 C95 -68.0(3) . . . . ?
C92 C91 C96 K1 71.7(2) . . . . ?
P3 C91 C96 K1 -97.1(2) . . . . ?
C93 P4 C97 C102 -35.7(3) . . . . ?
C103 P4 C97 C102 69.5(3) . . . . ?
Ru2 P4 C97 C102 -154.4(3) . . . . ?
C93 P4 C97 C98 152.5(4) . . . . ?
C103 P4 C97 C98 -102.2(4) . . . . ?
Ru2 P4 C97 C98 33.9(4) . . . . ?
C102 C97 C98 C99 3.5(8) . . . . ?
P4 C97 C98 C99 175.6(5) . . . . ?
C97 C98 C99 C100 -2.0(10) . . . . ?
C98 C99 C100 C101 -0.1(10) . . . . ?
C99 C100 C101 C102 0.6(8) . . . . ?
C98 C97 C102 C101 -3.0(6) . . . . ?
P4 C97 C102 C101 -174.9(3) . . . . ?
C100 C101 C102 C97 1.0(7) . . . . ?
C93 P4 C103 C108 21.3(3) . . . . ?
C97 P4 C103 C108 -82.3(3) . . . . ?
Ru2 P4 C103 C108 143.0(2) . . . . ?
C93 P4 C103 C104 -169.2(3) . . . . ?
C97 P4 C103 C104 87.3(3) . . . . ?
Ru2 P4 C103 C104 -47.4(3) . . . . ?
C108 C103 C104 C105 0.1(6) . . . . ?
P4 C103 C104 C105 -169.9(3) . . . . ?
C103 C104 C105 C106 -0.4(7) . . . . ?
C104 C105 C106 C107 0.2(7) . . . . ?
C105 C106 C107 C108 0.3(6) . . . . ?
C106 C107 C108 C103 -0.5(6) . . . . ?
C104 C103 C108 C107 0.3(5) . . . . ?
P4 C103 C108 C107 170.0(3) . . . . ?
C114 C109 C110 C111 -0.7(7) . . . . ?
C109 C110 C111 C112 1.1(7) . . . . ?
C110 C111 C112 C113 -0.8(8) . . . . ?
C111 C112 C113 C114 0.1(7) . . . . ?
C112 C113 C114 C109 0.3(6) . . . . ?
C110 C109 C114 C113 0.0(7) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 Br1 . . . 3.387(3) 0.880 2.844 121.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene/pentane'
####################################################################### 
# 
# 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_compound3-2H2O-C7H8
_database_code_depnum_ccdc_archive 'CCDC 1874066'
_audit_update_record             
;
2018-11-23 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C118.5 H128 N10 O2 P4 Ru2'
_chemical_formula_moiety         'C108 H112 N10 P4 Ru2, 2(H2 O), 1.5(C7 H8)'
_chemical_formula_weight         2050.42
_chemical_melting_point          ?
_vrf_PLAT975_compound3-2H2O-C7H8 
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From O1              4.33 eA-3  
RESPONSE: The hydrogen atoms in the co-crystalizing water could not be located
at reasonable positions.
;

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3:H'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
#------------------------------------------------------------------------------
_cell_length_a                   47.685(5)
_cell_length_b                   47.685(5)
_cell_length_c                   12.1985(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     24021(5)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    12862
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9657.00
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.961

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            88358
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_theta_max         27.374
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11981
_reflns_number_gt                9852
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1914
_refine_ls_wR_factor_gt          0.1800
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11981
_refine_ls_number_parameters     533
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1209P)²+57.3279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         4.36
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.51456(2) 0.45485(2) 0.44111(2) 0.01844(11) Uani 1 1 d . . . . .
P1 P 0.54153(2) 0.48462(2) 0.27847(7) 0.01949(18) Uani 1 1 d . . . . .
P2 P 0.51290(2) 0.57582(2) 0.39881(7) 0.02136(19) Uani 1 1 d . . . . .
O1 O 0.56567(8) 0.54048(7) 0.6003(3) 0.0445(8) Uani 1 1 d . . . . .
N1 N 0.57577(7) 0.49069(7) 0.6134(2) 0.0248(6) Uani 1 1 d . . . . .
H1 H 0.5716 0.5054 0.6401 0.030 Uiso 1 1 calc R U . . .
N2 N 0.55726(6) 0.46779(6) 0.5367(2) 0.0223(6) Uani 1 1 d . . . . .
N3 N 0.45286(7) 0.42648(7) 0.2734(2) 0.0260(6) Uani 1 1 d . . . . .
N4 N 0.47793(6) 0.42514(6) 0.3249(2) 0.0217(6) Uani 1 1 d . . . . .
N5 N 0.50297(6) 0.49045(6) 0.4873(2) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.60162(8) 0.48737(9) 0.6423(3) 0.0269(7) Uani 1 1 d . . . . .
C2 C 0.59951(8) 0.46130(9) 0.5844(3) 0.0271(7) Uani 1 1 d . . . . .
H2 H 0.6141 0.4532 0.5879 0.033 Uiso 1 1 calc R U . . .
C3 C 0.57140(8) 0.44929(8) 0.5193(3) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.52626(8) 0.42096(8) 0.4000(3) 0.0220(6) Uani 1 1 d . . . . .
C5 C 0.55399(8) 0.42220(8) 0.4433(3) 0.0230(7) Uani 1 1 d . . . . .
C6 C 0.56143(8) 0.39793(8) 0.4179(3) 0.0267(7) Uani 1 1 d . . . . .
H3 H 0.5801 0.3988 0.4492 0.032 Uiso 1 1 calc R U . . .
C7 C 0.54159(9) 0.37231(8) 0.3464(3) 0.0290(8) Uani 1 1 d . . . . .
C8 C 0.51426(9) 0.37178(8) 0.3014(3) 0.0275(7) Uani 1 1 d . . . . .
H4 H 0.5009 0.3549 0.2521 0.033 Uiso 1 1 calc R U . . .
C9 C 0.50628(8) 0.39561(8) 0.3279(3) 0.0237(7) Uani 1 1 d . . . . .
C10 C 0.47915(8) 0.39869(8) 0.2878(3) 0.0240(7) Uani 1 1 d . . . . .
C11 C 0.45399(9) 0.38218(8) 0.2099(3) 0.0284(8) Uani 1 1 d . . . . .
H5 H 0.4488 0.3630 0.1706 0.034 Uiso 1 1 calc R U . . .
C12 C 0.43842(8) 0.40059(8) 0.2042(3) 0.0271(7) Uani 1 1 d . . . . .
C13 C 0.62642(9) 0.50942(10) 0.7277(3) 0.0343(8) Uani 1 1 d . . . . .
C14 C 0.64036(17) 0.54559(16) 0.6946(6) 0.0766(17) Uiso 1 1 d . . . . .
H6 H 0.6228 0.5506 0.6923 0.115 Uiso 1 1 calc R U . . .
H7 H 0.6566 0.5596 0.7486 0.115 Uiso 1 1 calc R U . . .
H8 H 0.6505 0.5493 0.6221 0.115 Uiso 1 1 calc R U . . .
C15 C 0.61044(16) 0.50315(16) 0.8406(5) 0.0718(16) Uiso 1 1 d . . . . .
H9 H 0.5919 0.5067 0.8372 0.108 Uiso 1 1 calc R U . . .
H10 H 0.6030 0.4807 0.8626 0.108 Uiso 1 1 calc R U . . .
H11 H 0.6262 0.5180 0.8942 0.108 Uiso 1 1 calc R U . . .
C16 C 0.65519(14) 0.50425(14) 0.7288(5) 0.0639(14) Uiso 1 1 d . . . . .
H12 H 0.6649 0.5084 0.6556 0.096 Uiso 1 1 calc R U . . .
H13 H 0.6713 0.5191 0.7816 0.096 Uiso 1 1 calc R U . . .
H14 H 0.6481 0.4819 0.7500 0.096 Uiso 1 1 calc R U . . .
C17 C 0.40919(10) 0.39457(10) 0.1354(4) 0.0392(10) Uani 1 1 d . . . . .
C18 C 0.41553(18) 0.42380(17) 0.0725(6) 0.0812(18) Uiso 1 1 d . . . . .
H15 H 0.3963 0.4191 0.0295 0.122 Uiso 1 1 calc R U . . .
H16 H 0.4205 0.4416 0.1234 0.122 Uiso 1 1 calc R U . . .
H17 H 0.4339 0.4300 0.0232 0.122 Uiso 1 1 calc R U . . .
C19 C 0.38003(17) 0.38546(18) 0.2153(6) 0.0823(19) Uiso 1 1 d . . . . .
H18 H 0.3755 0.3662 0.2575 0.123 Uiso 1 1 calc R U . . .
H19 H 0.3855 0.4035 0.2655 0.123 Uiso 1 1 calc R U . . .
H20 H 0.3608 0.3810 0.1726 0.123 Uiso 1 1 calc R U . . .
C20 C 0.39840(15) 0.36489(15) 0.0620(5) 0.0677(15) Uiso 1 1 d . . . . .
H21 H 0.3945 0.3463 0.1071 0.102 Uiso 1 1 calc R U . . .
H22 H 0.3784 0.3601 0.0238 0.102 Uiso 1 1 calc R U . . .
H23 H 0.4154 0.3693 0.0081 0.102 Uiso 1 1 calc R U . . .
C21 C 0.54871(10) 0.34507(9) 0.3182(4) 0.0359(9) Uani 1 1 d . . . . .
C22 C 0.57921(12) 0.34907(12) 0.3786(5) 0.0576(14) Uani 1 1 d . . . . .
H24 H 0.5828 0.3312 0.3583 0.086 Uiso 1 1 calc R U . . .
H25 H 0.5981 0.3697 0.3576 0.086 Uiso 1 1 calc R U . . .
H26 H 0.5759 0.3488 0.4580 0.086 Uiso 1 1 calc R U . . .
C23 C 0.55450(13) 0.34501(12) 0.1927(4) 0.0520(12) Uani 1 1 d . . . . .
H27 H 0.5590 0.3276 0.1750 0.078 Uiso 1 1 calc R U . . .
H28 H 0.5351 0.3415 0.1531 0.078 Uiso 1 1 calc R U . . .
H29 H 0.5730 0.3659 0.1711 0.078 Uiso 1 1 calc R U . . .
C24 C 0.51972(12) 0.31220(10) 0.3531(4) 0.0478(11) Uani 1 1 d . . . . .
H30 H 0.5243 0.2948 0.3352 0.072 Uiso 1 1 calc R U . . .
H31 H 0.5163 0.3123 0.4323 0.072 Uiso 1 1 calc R U . . .
H32 H 0.5002 0.3086 0.3141 0.072 Uiso 1 1 calc R U . . .
C25 C 0.58350(7) 0.51929(7) 0.2801(2) 0.0238(7) Uani 1 1 d D . . . .
C26 C 0.60520(12) 0.51989(14) 0.3588(4) 0.0240(14) Uiso 0.5 1 d D . P A 1
H33 H 0.5979 0.5031 0.4117 0.029 Uiso 0.5 1 calc R U P A 1
C27 C 0.63735(13) 0.54495(14) 0.3604(5) 0.0283(15) Uiso 0.5 1 d D . P A 1
H34 H 0.6519 0.5452 0.4141 0.034 Uiso 0.5 1 calc R U P A 1
C28 C 0.6478(2) 0.56948(18) 0.2827(5) 0.031(3) Uiso 0.5 1 d D . P A 1
H35 H 0.6697 0.5866 0.2829 0.038 Uiso 0.5 1 calc R U P A 1
C29 C 0.62627(14) 0.56897(16) 0.2046(6) 0.0327(18) Uiso 0.5 1 d D . P A 1
H36 H 0.6336 0.5859 0.1520 0.039 Uiso 0.5 1 calc R U P A 1
C30 C 0.59420(14) 0.54401(12) 0.2026(4) 0.0263(15) Uiso 0.5 1 d D . P A 1
H37 H 0.5797 0.5438 0.1489 0.032 Uiso 0.5 1 calc R U P A 1
C55 C 0.60151(14) 0.52962(14) 0.3758(5) 0.0347(17) Uiso 0.5 1 d D . P A 2
H57 H 0.5927 0.5187 0.4431 0.042 Uiso 0.5 1 calc R U P A 2
C56 C 0.63276(16) 0.55629(16) 0.3715(7) 0.044(2) Uiso 0.5 1 d D . P A 2
H58 H 0.6452 0.5634 0.4369 0.053 Uiso 0.5 1 calc R U P A 2
C57 C 0.6462(2) 0.5727(2) 0.2740(6) 0.042(3) Uiso 0.5 1 d D . P A 2
H59 H 0.6675 0.5908 0.2729 0.051 Uiso 0.5 1 calc R U P A 2
C58 C 0.62800(14) 0.56216(15) 0.1781(6) 0.0307(17) Uiso 0.5 1 d D . P A 2
H60 H 0.6369 0.5731 0.1108 0.037 Uiso 0.5 1 calc R U P A 2
C59 C 0.59672(14) 0.53557(13) 0.1809(4) 0.0266(15) Uiso 0.5 1 d D . P A 2
H61 H 0.5843 0.5284 0.1155 0.032 Uiso 0.5 1 calc R U P A 2
C31 C 0.54495(8) 0.46029(8) 0.1666(3) 0.0241(7) Uani 1 1 d . . . . .
C32 C 0.51897(9) 0.43946(8) 0.0985(3) 0.0285(7) Uani 1 1 d . . . . .
H38 H 0.4990 0.4393 0.1029 0.034 Uiso 1 1 calc R U . . .
C33 C 0.52234(10) 0.41886(9) 0.0241(3) 0.0360(9) Uani 1 1 d . . . . .
H39 H 0.5048 0.4053 -0.0229 0.043 Uiso 1 1 calc R U . . .
C34 C 0.55074(11) 0.41812(10) 0.0188(3) 0.0413(10) Uani 1 1 d . . . . .
H40 H 0.5528 0.4040 -0.0314 0.050 Uiso 1 1 calc R U . . .
C35 C 0.57646(11) 0.43797(11) 0.0868(4) 0.0436(10) Uani 1 1 d . . . . .
H41 H 0.5960 0.4372 0.0834 0.052 Uiso 1 1 calc R U . . .
C36 C 0.57376(9) 0.45905(10) 0.1602(3) 0.0341(8) Uani 1 1 d . . . . .
H42 H 0.5915 0.4726 0.2062 0.041 Uiso 1 1 calc R U . . .
C37 C 0.52025(7) 0.50577(8) 0.2287(3) 0.0203(6) Uani 1 1 d . . . . .
C38 C 0.52550(8) 0.53218(8) 0.2955(3) 0.0222(7) Uani 1 1 d . . . . .
H43 H 0.5419 0.5397 0.3500 0.027 Uiso 1 1 calc R U . . .
C39 C 0.50723(8) 0.54771(8) 0.2842(3) 0.0222(6) Uani 1 1 d . . . . .
C40 C 0.48457(8) 0.53756(9) 0.1987(3) 0.0259(7) Uani 1 1 d . . . . .
H44 H 0.4720 0.5477 0.1887 0.031 Uiso 1 1 calc R U . . .
C41 C 0.48029(9) 0.51281(9) 0.1283(3) 0.0272(7) Uani 1 1 d . . . . .
H45 H 0.4656 0.5070 0.0686 0.033 Uiso 1 1 calc R U . . .
C42 C 0.49733(8) 0.49626(8) 0.1442(3) 0.0253(7) Uani 1 1 d . . . . .
H46 H 0.4934 0.4786 0.0979 0.030 Uiso 1 1 calc R U . . .
C43 C 0.50040(9) 0.60507(8) 0.3569(3) 0.0267(7) Uani 1 1 d . . . . .
C44 C 0.51879(10) 0.63654(9) 0.4008(3) 0.0359(9) Uani 1 1 d . . . . .
H47 H 0.5385 0.6426 0.4381 0.043 Uiso 1 1 calc R U . . .
C45 C 0.50790(12) 0.65872(10) 0.3892(4) 0.0442(11) Uani 1 1 d . . . . .
H48 H 0.5200 0.6797 0.4207 0.053 Uiso 1 1 calc R U . . .
C46 C 0.47981(13) 0.65049(11) 0.3328(4) 0.0466(11) Uani 1 1 d . . . . .
H49 H 0.4729 0.6659 0.3238 0.056 Uiso 1 1 calc R U . . .
C47 C 0.46168(12) 0.61964(11) 0.2891(3) 0.0429(10) Uani 1 1 d . . . . .
H50 H 0.4423 0.6140 0.2504 0.051 Uiso 1 1 calc R U . . .
C48 C 0.47143(10) 0.59680(10) 0.3011(3) 0.0338(8) Uani 1 1 d . . . . .
H51 H 0.4586 0.5757 0.2716 0.041 Uiso 1 1 calc R U . . .
C49 C 0.55741(8) 0.60153(8) 0.3891(3) 0.0273(7) Uani 1 1 d . . . . .
C50 C 0.57779(9) 0.60994(9) 0.4815(3) 0.0315(8) Uani 1 1 d . . . . .
H52 H 0.5687 0.6030 0.5525 0.038 Uiso 1 1 calc R U . . .
C51 C 0.61137(10) 0.62854(10) 0.4685(4) 0.0414(10) Uani 1 1 d . . . . .
H53 H 0.6251 0.6340 0.5306 0.050 Uiso 1 1 calc R U . . .
C52 C 0.62471(10) 0.63905(10) 0.3647(4) 0.0464(11) Uani 1 1 d . . . . .
H54 H 0.6475 0.6516 0.3562 0.056 Uiso 1 1 calc R U . . .
C53 C 0.60461(12) 0.63116(11) 0.2732(4) 0.0527(13) Uani 1 1 d . . . . .
H55 H 0.6138 0.6385 0.2026 0.063 Uiso 1 1 calc R U . . .
C54 C 0.57142(11) 0.61282(10) 0.2843(4) 0.0449(11) Uani 1 1 d . . . . .
H56 H 0.5579 0.6077 0.2216 0.054 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C4 2.019(3) . ?
Ru1 N5 2.108(3) . ?
Ru1 N4 2.143(3) . ?
Ru1 N2 2.152(3) . ?
Ru1 P2 2.3981(9) 10_666 ?
Ru1 P1 2.4042(9) . ?
P1 C31 1.851(4) . ?
P1 C25 1.852(3) . ?
P1 C37 1.854(3) . ?
P2 C43 1.842(3) . ?
P2 C49 1.849(4) . ?
P2 C39 1.861(4) . ?
P2 Ru1 2.3982(9) 10_666 ?
N1 C1 1.365(4) . ?
N1 N2 1.372(4) . ?
N1 H1 0.8800 . ?
N2 C3 1.368(4) . ?
N3 C12 1.364(4) . ?
N3 N4 1.380(4) . ?
N4 C10 1.369(4) . ?
N5 N5 1.124(5) 10_666 ?
C1 C2 1.389(5) . ?
C1 C13 1.532(5) . ?
C2 C3 1.410(5) . ?
C2 H2 0.9500 . ?
C3 C5 1.464(5) . ?
C4 C5 1.398(5) . ?
C4 C9 1.411(5) . ?
C5 C6 1.404(5) . ?
C6 C7 1.412(5) . ?
C6 H3 0.9500 . ?
C7 C8 1.403(5) . ?
C7 C21 1.537(5) . ?
C8 C9 1.405(5) . ?
C8 H4 0.9500 . ?
C9 C10 1.457(5) . ?
C10 C11 1.420(5) . ?
C11 C12 1.407(5) . ?
C11 H5 0.9500 . ?
C12 C17 1.526(5) . ?
C13 C16 1.510(7) . ?
C13 C15 1.529(7) . ?
C13 C14 1.560(7) . ?
C14 H6 0.9800 . ?
C14 H7 0.9800 . ?
C14 H8 0.9800 . ?
C15 H9 0.9800 . ?
C15 H10 0.9800 . ?
C15 H11 0.9800 . ?
C16 H12 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C17 C18 1.484(8) . ?
C17 C20 1.530(7) . ?
C17 C19 1.571(8) . ?
C18 H15 0.9800 . ?
C18 H16 0.9800 . ?
C18 H17 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C19 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C20 H23 0.9800 . ?
C21 C24 1.544(6) . ?
C21 C22 1.555(6) . ?
C21 C23 1.556(6) . ?
C22 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C23 H27 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C24 H30 0.9800 . ?
C24 H31 0.9800 . ?
C24 H32 0.9800 . ?
C25 C55 1.386(4) . ?
C25 C30 1.393(4) . ?
C25 C26 1.402(4) . ?
C25 C59 1.405(4) . ?
C26 C27 1.395(5) . ?
C26 H33 0.9500 . ?
C27 C28 1.390(5) . ?
C27 H34 0.9500 . ?
C28 C29 1.393(5) . ?
C28 H35 0.9500 . ?
C29 C30 1.391(5) . ?
C29 H36 0.9500 . ?
C30 H37 0.9500 . ?
C55 C56 1.395(5) . ?
C55 H57 0.9500 . ?
C56 C57 1.392(5) . ?
C56 H58 0.9500 . ?
C57 C58 1.392(5) . ?
C57 H59 0.9500 . ?
C58 C59 1.394(5) . ?
C58 H60 0.9500 . ?
C59 H61 0.9500 . ?
C31 C36 1.406(5) . ?
C31 C32 1.408(5) . ?
C32 C33 1.404(5) . ?
C32 H38 0.9500 . ?
C33 C34 1.374(6) . ?
C33 H39 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H40 0.9500 . ?
C35 C36 1.400(6) . ?
C35 H41 0.9500 . ?
C36 H42 0.9500 . ?
C37 C42 1.403(5) . ?
C37 C38 1.414(5) . ?
C38 C39 1.404(5) . ?
C38 H43 0.9500 . ?
C39 C40 1.402(5) . ?
C40 C41 1.390(5) . ?
C40 H44 0.9500 . ?
C41 C42 1.401(5) . ?
C41 H45 0.9500 . ?
C42 H46 0.9500 . ?
C43 C48 1.408(5) . ?
C43 C44 1.411(5) . ?
C44 C45 1.399(6) . ?
C44 H47 0.9500 . ?
C45 C46 1.377(7) . ?
C45 H48 0.9500 . ?
C46 C47 1.387(7) . ?
C46 H49 0.9500 . ?
C47 C48 1.389(5) . ?
C47 H50 0.9500 . ?
C48 H51 0.9500 . ?
C49 C50 1.410(5) . ?
C49 C54 1.418(5) . ?
C50 C51 1.398(5) . ?
C50 H52 0.9500 . ?
C51 C52 1.393(6) . ?
C51 H53 0.9500 . ?
C52 C53 1.394(7) . ?
C52 H54 0.9500 . ?
C53 C54 1.380(6) . ?
C53 H55 0.9500 . ?
C54 H56 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
C4 Ru1 N5 178.69(12) . . ?
C4 Ru1 N4 76.51(12) . . ?
N5 Ru1 N4 104.72(10) . . ?
C4 Ru1 N2 76.32(12) . . ?
N5 Ru1 N2 102.45(10) . . ?
N4 Ru1 N2 152.83(11) . . ?
C4 Ru1 P2 89.95(9) . 10_666 ?
N5 Ru1 P2 89.45(8) . 10_666 ?
N4 Ru1 P2 96.86(8) . 10_666 ?
N2 Ru1 P2 83.31(8) . 10_666 ?
C4 Ru1 P1 89.28(9) . . ?
N5 Ru1 P1 91.34(8) . . ?
N4 Ru1 P1 82.14(8) . . ?
N2 Ru1 P1 97.33(8) . . ?
P2 Ru1 P1 178.85(3) 10_666 . ?
C31 P1 C25 99.94(15) . . ?
C31 P1 C37 110.09(15) . . ?
C25 P1 C37 99.14(14) . . ?
C31 P1 Ru1 115.29(11) . . ?
C25 P1 Ru1 122.60(10) . . ?
C37 P1 Ru1 108.33(10) . . ?
C43 P2 C49 100.29(16) . . ?
C43 P2 C39 110.58(16) . . ?
C49 P2 C39 97.74(16) . . ?
C43 P2 Ru1 113.78(11) . 10_666 ?
C49 P2 Ru1 123.51(12) . 10_666 ?
C39 P2 Ru1 109.52(10) . 10_666 ?
C1 N1 N2 110.0(3) . . ?
C1 N1 H1 125.0 . . ?
N2 N1 H1 125.0 . . ?
C3 N2 N1 106.9(3) . . ?
C3 N2 Ru1 115.6(2) . . ?
N1 N2 Ru1 137.5(2) . . ?
C12 N3 N4 107.3(3) . . ?
C10 N4 N3 109.2(3) . . ?
C10 N4 Ru1 115.6(2) . . ?
N3 N4 Ru1 135.2(2) . . ?
N5 N5 Ru1 179.3(4) 10_666 . ?
N1 C1 C2 107.9(3) . . ?
N1 C1 C13 121.9(3) . . ?
C2 C1 C13 130.2(3) . . ?
C1 C2 C3 106.2(3) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
N2 C3 C2 109.0(3) . . ?
N2 C3 C5 115.0(3) . . ?
C2 C3 C5 136.0(3) . . ?
C5 C4 C9 119.4(3) . . ?
C5 C4 Ru1 120.4(2) . . ?
C9 C4 Ru1 120.1(2) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 C3 112.5(3) . . ?
C6 C5 C3 127.0(3) . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H3 119.5 . . ?
C7 C6 H3 119.5 . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C21 119.6(3) . . ?
C6 C7 C21 122.3(3) . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H4 119.3 . . ?
C9 C8 H4 119.3 . . ?
C8 C9 C4 119.8(3) . . ?
C8 C9 C10 128.1(3) . . ?
C4 C9 C10 112.1(3) . . ?
N4 C10 C11 108.6(3) . . ?
N4 C10 C9 115.5(3) . . ?
C11 C10 C9 135.7(3) . . ?
C12 C11 C10 104.5(3) . . ?
C12 C11 H5 127.7 . . ?
C10 C11 H5 127.7 . . ?
N3 C12 C11 110.4(3) . . ?
N3 C12 C17 120.7(3) . . ?
C11 C12 C17 128.9(3) . . ?
C16 C13 C15 111.4(4) . . ?
C16 C13 C1 110.3(4) . . ?
C15 C13 C1 109.9(4) . . ?
C16 C13 C14 105.3(4) . . ?
C15 C13 C14 110.2(4) . . ?
C1 C13 C14 109.8(4) . . ?
C13 C14 H6 109.5 . . ?
C13 C14 H7 109.5 . . ?
H6 C14 H7 109.5 . . ?
C13 C14 H8 109.5 . . ?
H6 C14 H8 109.5 . . ?
H7 C14 H8 109.5 . . ?
C13 C15 H9 109.5 . . ?
C13 C15 H10 109.5 . . ?
H9 C15 H10 109.5 . . ?
C13 C15 H11 109.5 . . ?
H9 C15 H11 109.5 . . ?
H10 C15 H11 109.5 . . ?
C13 C16 H12 109.5 . . ?
C13 C16 H13 109.5 . . ?
H12 C16 H13 109.5 . . ?
C13 C16 H14 109.5 . . ?
H12 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
C18 C17 C12 111.7(4) . . ?
C18 C17 C20 112.5(5) . . ?
C12 C17 C20 110.4(4) . . ?
C18 C17 C19 108.5(5) . . ?
C12 C17 C19 108.1(4) . . ?
C20 C17 C19 105.4(4) . . ?
C17 C18 H15 109.5 . . ?
C17 C18 H16 109.5 . . ?
H15 C18 H16 109.5 . . ?
C17 C18 H17 109.5 . . ?
H15 C18 H17 109.5 . . ?
H16 C18 H17 109.5 . . ?
C17 C19 H18 109.5 . . ?
C17 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C17 C19 H20 109.5 . . ?
H18 C19 H20 109.5 . . ?
H19 C19 H20 109.5 . . ?
C17 C20 H21 109.5 . . ?
C17 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C17 C20 H23 109.5 . . ?
H21 C20 H23 109.5 . . ?
H22 C20 H23 109.5 . . ?
C7 C21 C24 109.4(3) . . ?
C7 C21 C22 112.3(3) . . ?
C24 C21 C22 107.6(4) . . ?
C7 C21 C23 109.6(3) . . ?
C24 C21 C23 109.8(4) . . ?
C22 C21 C23 108.1(4) . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C21 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C21 C24 H30 109.5 . . ?
C21 C24 H31 109.5 . . ?
H30 C24 H31 109.5 . . ?
C21 C24 H32 109.5 . . ?
H30 C24 H32 109.5 . . ?
H31 C24 H32 109.5 . . ?
C30 C25 C26 119.6(4) . . ?
C55 C25 C59 120.1(4) . . ?
C55 C25 P1 121.8(3) . . ?
C30 C25 P1 121.6(3) . . ?
C26 C25 P1 118.8(3) . . ?
C59 C25 P1 118.0(3) . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H33 119.6 . . ?
C25 C26 H33 119.6 . . ?
C28 C27 C26 119.3(7) . . ?
C28 C27 H34 120.3 . . ?
C26 C27 H34 120.3 . . ?
C27 C28 C29 120.0(8) . . ?
C27 C28 H35 120.0 . . ?
C29 C28 H35 120.0 . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H36 119.6 . . ?
C28 C29 H36 119.6 . . ?
C29 C30 C25 119.5(6) . . ?
C29 C30 H37 120.2 . . ?
C25 C30 H37 120.2 . . ?
C25 C55 C56 118.8(6) . . ?
C25 C55 H57 120.6 . . ?
C56 C55 H57 120.6 . . ?
C57 C56 C55 121.7(8) . . ?
C57 C56 H58 119.1 . . ?
C55 C56 H58 119.1 . . ?
C56 C57 C58 119.1(9) . . ?
C56 C57 H59 120.4 . . ?
C58 C57 H59 120.4 . . ?
C57 C58 C59 119.9(8) . . ?
C57 C58 H60 120.1 . . ?
C59 C58 H60 120.1 . . ?
C58 C59 C25 120.3(6) . . ?
C58 C59 H61 119.9 . . ?
C25 C59 H61 119.9 . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 P1 117.5(3) . . ?
C32 C31 P1 123.7(3) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H38 119.8 . . ?
C31 C32 H38 119.8 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H39 119.8 . . ?
C32 C33 H39 119.8 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H40 120.0 . . ?
C35 C34 H40 120.0 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H41 119.8 . . ?
C36 C35 H41 119.8 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H42 119.7 . . ?
C31 C36 H42 119.7 . . ?
C42 C37 C38 118.3(3) . . ?
C42 C37 P1 127.9(3) . . ?
C38 C37 P1 113.3(2) . . ?
C39 C38 C37 122.2(3) . . ?
C39 C38 H43 118.9 . . ?
C37 C38 H43 118.9 . . ?
C40 C39 C38 117.7(3) . . ?
C40 C39 P2 128.1(3) . . ?
C38 C39 P2 113.6(2) . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H44 119.5 . . ?
C39 C40 H44 119.5 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H45 119.6 . . ?
C42 C41 H45 119.6 . . ?
C41 C42 C37 119.9(3) . . ?
C41 C42 H46 120.1 . . ?
C37 C42 H46 120.1 . . ?
C48 C43 C44 118.9(3) . . ?
C48 C43 P2 124.4(3) . . ?
C44 C43 P2 115.8(3) . . ?
C45 C44 C43 119.8(4) . . ?
C45 C44 H47 120.1 . . ?
C43 C44 H47 120.1 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H48 119.6 . . ?
C44 C45 H48 119.6 . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H49 120.1 . . ?
C47 C46 H49 120.1 . . ?
C46 C47 C48 121.1(4) . . ?
C46 C47 H50 119.5 . . ?
C48 C47 H50 119.5 . . ?
C47 C48 C43 119.8(4) . . ?
C47 C48 H51 120.1 . . ?
C43 C48 H51 120.1 . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 P2 122.5(3) . . ?
C54 C49 P2 118.4(3) . . ?
C51 C50 C49 119.8(4) . . ?
C51 C50 H52 120.1 . . ?
C49 C50 H52 120.1 . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H53 119.9 . . ?
C50 C51 H53 119.9 . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 H54 119.9 . . ?
C53 C52 H54 119.9 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H55 119.7 . . ?
C52 C53 H55 119.7 . . ?
C53 C54 C49 120.2(4) . . ?
C53 C54 H56 119.9 . . ?
C49 C54 H56 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 1.5(4) . . . . ?
C1 N1 N2 Ru1 -177.5(3) . . . . ?
C12 N3 N4 C10 0.2(4) . . . . ?
C12 N3 N4 Ru1 178.0(2) . . . . ?
N2 N1 C1 C2 -1.1(4) . . . . ?
N2 N1 C1 C13 -179.3(3) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C13 C1 C2 C3 178.3(4) . . . . ?
N1 N2 C3 C2 -1.3(4) . . . . ?
Ru1 N2 C3 C2 178.0(2) . . . . ?
N1 N2 C3 C5 176.9(3) . . . . ?
Ru1 N2 C3 C5 -3.8(4) . . . . ?
C1 C2 C3 N2 0.6(4) . . . . ?
C1 C2 C3 C5 -177.1(4) . . . . ?
C9 C4 C5 C6 -1.9(5) . . . . ?
Ru1 C4 C5 C6 177.6(3) . . . . ?
C9 C4 C5 C3 -178.1(3) . . . . ?
Ru1 C4 C5 C3 1.3(4) . . . . ?
N2 C3 C5 C4 1.7(4) . . . . ?
C2 C3 C5 C4 179.3(4) . . . . ?
N2 C3 C5 C6 -174.2(3) . . . . ?
C2 C3 C5 C6 3.3(7) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C3 C5 C6 C7 177.2(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C5 C6 C7 C21 -179.0(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C21 C7 C8 C9 177.9(3) . . . . ?
C7 C8 C9 C4 0.8(5) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C5 C4 C9 C8 0.7(5) . . . . ?
Ru1 C4 C9 C8 -178.7(3) . . . . ?
C5 C4 C9 C10 -178.0(3) . . . . ?
Ru1 C4 C9 C10 2.5(4) . . . . ?
N3 N4 C10 C11 -0.3(4) . . . . ?
Ru1 N4 C10 C11 -178.5(2) . . . . ?
N3 N4 C10 C9 174.9(3) . . . . ?
Ru1 N4 C10 C9 -3.4(4) . . . . ?
C8 C9 C10 N4 -177.9(3) . . . . ?
C4 C9 C10 N4 0.7(4) . . . . ?
C8 C9 C10 C11 -4.5(7) . . . . ?
C4 C9 C10 C11 174.1(4) . . . . ?
N4 C10 C11 C12 0.2(4) . . . . ?
C9 C10 C11 C12 -173.5(4) . . . . ?
N4 N3 C12 C11 -0.1(4) . . . . ?
N4 N3 C12 C17 179.0(3) . . . . ?
C10 C11 C12 N3 -0.1(4) . . . . ?
C10 C11 C12 C17 -179.1(4) . . . . ?
N1 C1 C13 C16 -170.1(4) . . . . ?
C2 C1 C13 C16 12.2(6) . . . . ?
N1 C1 C13 C15 66.7(5) . . . . ?
C2 C1 C13 C15 -111.0(5) . . . . ?
N1 C1 C13 C14 -54.6(5) . . . . ?
C2 C1 C13 C14 127.7(5) . . . . ?
N3 C12 C17 C18 51.9(6) . . . . ?
C11 C12 C17 C18 -129.2(5) . . . . ?
N3 C12 C17 C20 177.9(4) . . . . ?
C11 C12 C17 C20 -3.2(6) . . . . ?
N3 C12 C17 C19 -67.3(5) . . . . ?
C11 C12 C17 C19 111.6(5) . . . . ?
C8 C7 C21 C24 -58.6(5) . . . . ?
C6 C7 C21 C24 120.4(4) . . . . ?
C8 C7 C21 C22 -178.0(4) . . . . ?
C6 C7 C21 C22 1.0(5) . . . . ?
C8 C7 C21 C23 61.9(5) . . . . ?
C6 C7 C21 C23 -119.1(4) . . . . ?
C31 P1 C25 C55 -128.4(3) . . . . ?
C37 P1 C25 C55 119.2(3) . . . . ?
Ru1 P1 C25 C55 0.4(3) . . . . ?
C31 P1 C25 C30 78.3(3) . . . . ?
C37 P1 C25 C30 -34.1(3) . . . . ?
Ru1 P1 C25 C30 -152.8(3) . . . . ?
C31 P1 C25 C26 -99.3(3) . . . . ?
C37 P1 C25 C26 148.3(3) . . . . ?
Ru1 P1 C25 C26 29.5(3) . . . . ?
C31 P1 C25 C59 52.8(3) . . . . ?
C37 P1 C25 C59 -59.6(3) . . . . ?
Ru1 P1 C25 C59 -178.4(2) . . . . ?
C30 C25 C26 C27 -0.03(14) . . . . ?
P1 C25 C26 C27 177.7(2) . . . . ?
C25 C26 C27 C28 -0.11(14) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
P1 C25 C30 C29 -177.7(3) . . . . ?
C59 C25 C55 C56 -0.01(14) . . . . ?
P1 C25 C55 C56 -178.8(3) . . . . ?
C25 C55 C56 C57 0.04(14) . . . . ?
C55 C56 C57 C58 -0.1(3) . . . . ?
C56 C57 C58 C59 0.2(4) . . . . ?
C57 C58 C59 C25 -0.2(4) . . . . ?
C55 C25 C59 C58 0.1(3) . . . . ?
P1 C25 C59 C58 178.9(3) . . . . ?
C25 P1 C31 C36 38.5(3) . . . . ?
C37 P1 C31 C36 142.2(3) . . . . ?
Ru1 P1 C31 C36 -94.9(3) . . . . ?
C25 P1 C31 C32 -151.1(3) . . . . ?
C37 P1 C31 C32 -47.4(3) . . . . ?
Ru1 P1 C31 C32 75.4(3) . . . . ?
C36 C31 C32 C33 -2.0(5) . . . . ?
P1 C31 C32 C33 -172.3(3) . . . . ?
C31 C32 C33 C34 1.7(6) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C34 C35 C36 C31 0.3(7) . . . . ?
C32 C31 C36 C35 1.0(6) . . . . ?
P1 C31 C36 C35 171.9(3) . . . . ?
C31 P1 C37 C42 27.5(3) . . . . ?
C25 P1 C37 C42 131.7(3) . . . . ?
Ru1 P1 C37 C42 -99.4(3) . . . . ?
C31 P1 C37 C38 -161.1(2) . . . . ?
C25 P1 C37 C38 -56.9(3) . . . . ?
Ru1 P1 C37 C38 72.0(2) . . . . ?
C42 C37 C38 C39 3.9(5) . . . . ?
P1 C37 C38 C39 -168.3(2) . . . . ?
C37 C38 C39 C40 -4.1(5) . . . . ?
C37 C38 C39 P2 168.2(2) . . . . ?
C43 P2 C39 C40 -28.6(4) . . . . ?
C49 P2 C39 C40 -132.7(3) . . . . ?
Ru1 P2 C39 C40 97.6(3) 10_666 . . . ?
C43 P2 C39 C38 160.1(2) . . . . ?
C49 P2 C39 C38 56.0(3) . . . . ?
Ru1 P2 C39 C38 -73.7(2) 10_666 . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
P2 C39 C40 C41 -170.5(3) . . . . ?
C39 C40 C41 C42 3.2(5) . . . . ?
C40 C41 C42 C37 -3.3(5) . . . . ?
C38 C37 C42 C41 -0.2(5) . . . . ?
P1 C37 C42 C41 170.8(3) . . . . ?
C49 P2 C43 C48 148.7(3) . . . . ?
C39 P2 C43 C48 46.4(3) . . . . ?
Ru1 P2 C43 C48 -77.4(3) 10_666 . . . ?
C49 P2 C43 C44 -42.3(3) . . . . ?
C39 P2 C43 C44 -144.6(3) . . . . ?
Ru1 P2 C43 C44 91.6(3) 10_666 . . . ?
C48 C43 C44 C45 0.6(6) . . . . ?
P2 C43 C44 C45 -169.0(3) . . . . ?
C43 C44 C45 C46 -1.8(6) . . . . ?
C44 C45 C46 C47 1.6(6) . . . . ?
C45 C46 C47 C48 -0.2(7) . . . . ?
C46 C47 C48 C43 -0.9(6) . . . . ?
C44 C43 C48 C47 0.7(5) . . . . ?
P2 C43 C48 C47 169.4(3) . . . . ?
C43 P2 C49 C50 114.8(3) . . . . ?
C39 P2 C49 C50 -132.5(3) . . . . ?
Ru1 P2 C49 C50 -12.9(4) 10_666 . . . ?
C43 P2 C49 C54 -65.9(3) . . . . ?
C39 P2 C49 C54 46.8(3) . . . . ?
Ru1 P2 C49 C54 166.4(3) 10_666 . . . ?
C54 C49 C50 C51 -1.5(6) . . . . ?
P2 C49 C50 C51 177.8(3) . . . . ?
C49 C50 C51 C52 0.7(6) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
C51 C52 C53 C54 -0.2(8) . . . . ?
C52 C53 C54 C49 -0.6(7) . . . . ?
C50 C49 C54 C53 1.5(6) . . . . ?
P2 C49 C54 C53 -177.8(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 . . . 2.653(6) 0.880 1.895 143.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
