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

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

data_eNPPh4
_database_code_depnum_ccdc_archive 'CCDC 1946037'
loop_
_audit_author_name
_audit_author_address
'Yuichiro Mutoh'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H30 F6 N3 O4 P Ru'
_chemical_formula_weight         934.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1885(10)
_cell_length_b                   12.2118(11)
_cell_length_c                   14.7505(13)
_cell_angle_alpha                73.2180(10)
_cell_angle_beta                 88.8210(10)
_cell_angle_gamma                81.5620(10)
_cell_volume                     1908.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9882

_cell_measurement_theta_min      2.31

_cell_measurement_theta_max      28.06


_exptl_crystal_description       prism

_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211

_exptl_crystal_size_mid          0.153

_exptl_crystal_size_min          0.131

_exptl_absorpt_coefficient_mu    0.534
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.875

_exptl_absorpt_correction_T_max  0.934

_exptl_absorpt_process_details   'SADABS 2016/2'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            21405
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.442
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8508
_reflns_number_gt                7814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 1018)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+1.4481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8508
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33941(2) 0.43888(2) 0.63818(2) 0.01045(4) Uani 1 1 d . . . . .
N1 N 0.34297(13) 0.55067(13) 0.54886(11) 0.0170(3) Uani 1 1 d . . . . .
O1 O 0.47910(10) 0.42463(10) 0.72249(9) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.22684(12) 0.49061(12) 0.72949(10) 0.0120(3) Uani 1 1 d . . . . .
N3 N 0.19289(12) 0.37349(12) 0.61448(10) 0.0119(3) Uani 1 1 d . . . . .
O2 O 0.44810(10) 0.30976(10) 0.61242(9) 0.0146(2) Uani 1 1 d . . . . .
C1 C 0.48336(15) 0.49449(15) 0.77740(12) 0.0137(3) Uani 1 1 d . . . . .
C2 C 0.59739(16) 0.52160(16) 0.79304(13) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.666167 0.491478 0.764180 0.021 Uiso 1 1 calc R U . . .
C3 C 0.61097(16) 0.59146(16) 0.84980(13) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.688352 0.610491 0.858770 0.023 Uiso 1 1 calc R U . . .
C4 C 0.51088(16) 0.63391(15) 0.89384(12) 0.0168(4) Uani 1 1 d . . . . .
C5 C 0.39859(16) 0.60430(15) 0.88206(12) 0.0148(3) Uani 1 1 d . . . . .
H5 H 0.331496 0.630468 0.914791 0.018 Uiso 1 1 calc R U . . .
O3 O 0.18316(11) 0.52066(12) 0.87369(9) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.38248(15) 0.53620(14) 0.82249(12) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.25656(15) 0.51371(14) 0.81198(12) 0.0131(3) Uani 1 1 d . . . . .
C8 C 0.10365(15) 0.49497(14) 0.70496(12) 0.0116(3) Uani 1 1 d . . . . .
C9 C 0.00734(15) 0.56750(14) 0.72849(12) 0.0140(3) Uani 1 1 d . . . . .
H9 H 0.020418 0.612917 0.768895 0.017 Uiso 1 1 calc R U . . .
C10 C -0.10759(15) 0.57283(15) 0.69247(12) 0.0154(3) Uani 1 1 d . . . . .
H10 H -0.173222 0.622550 0.707962 0.019 Uiso 1 1 calc R U . . .
C11 C -0.12744(15) 0.50596(15) 0.63390(12) 0.0154(3) Uani 1 1 d . . . . .
H11 H -0.206819 0.509020 0.610724 0.019 Uiso 1 1 calc R U . . .
C12 C -0.03202(15) 0.43475(15) 0.60904(12) 0.0138(3) Uani 1 1 d . . . . .
H12 H -0.045894 0.389490 0.568709 0.017 Uiso 1 1 calc R U . . .
C13 C 0.08462(15) 0.42994(14) 0.64364(12) 0.0113(3) Uani 1 1 d . . . . .
C14 C 0.19028(15) 0.28361(15) 0.57664(12) 0.0127(3) Uani 1 1 d . . . . .
O4 O 0.10051(11) 0.23589(11) 0.57779(9) 0.0168(3) Uani 1 1 d . . . . .
C15 C 0.30122(15) 0.24407(14) 0.52974(12) 0.0131(3) Uani 1 1 d . . . . .
C16 C 0.28326(16) 0.18714(15) 0.46249(13) 0.0155(3) Uani 1 1 d . . . . .
H16 H 0.203520 0.177478 0.448828 0.019 Uiso 1 1 calc R U . . .
C17 C 0.37886(16) 0.14461(15) 0.41543(13) 0.0163(4) Uani 1 1 d . . . . .
C18 C 0.49650(16) 0.15460(16) 0.43730(14) 0.0195(4) Uani 1 1 d . . . . .
H18 H 0.562729 0.123083 0.406784 0.023 Uiso 1 1 calc R U . . .
C19 C 0.51662(16) 0.21042(15) 0.50341(13) 0.0174(4) Uani 1 1 d . . . . .
H19 H 0.597048 0.217018 0.518094 0.021 Uiso 1 1 calc R U . . .
C20 C 0.41995(15) 0.25763(14) 0.54932(12) 0.0132(3) Uani 1 1 d . . . . .
F1 F 0.63574(12) 0.71806(15) 0.97309(12) 0.0543(5) Uani 1 1 d . . . . .
F2 F 0.46025(12) 0.69713(11) 1.02911(8) 0.0335(3) Uani 1 1 d . . . . .
F3 F 0.47855(16) 0.82664(11) 0.90060(10) 0.0485(4) Uani 1 1 d . . . . .
F4 F 0.45224(11) 0.05032(13) 0.30244(10) 0.0409(4) Uani 1 1 d . . . . .
F5 F 0.29172(10) -0.00020(10) 0.37516(9) 0.0259(3) Uani 1 1 d . . . . .
F6 F 0.28199(12) 0.16341(11) 0.26966(8) 0.0337(3) Uani 1 1 d . . . . .
P1 P 0.94507(4) 0.04071(4) 0.19355(3) 0.00968(9) Uani 1 1 d . . . . .
C21 C 0.52183(17) 0.71757(17) 0.94899(14) 0.0214(4) Uani 1 1 d . . . . .
C22 C 0.35212(17) 0.09027(17) 0.34127(14) 0.0214(4) Uani 1 1 d . . . . .
C23 C 0.93358(15) 0.16094(14) 0.08827(12) 0.0128(3) Uani 1 1 d . . . . .
C24 C 1.00785(16) 0.24611(15) 0.08188(13) 0.0167(4) Uani 1 1 d . . . . .
H24 H 1.064023 0.238224 0.131598 0.020 Uiso 1 1 calc R U . . .
C25 C 0.99868(18) 0.34145(16) 0.00284(14) 0.0224(4) Uani 1 1 d . . . . .
H25 H 1.050133 0.398320 -0.002867 0.027 Uiso 1 1 calc R U . . .
C26 C 0.91387(19) 0.35368(17) -0.06821(14) 0.0250(4) Uani 1 1 d . . . . .
H26 H 0.907878 0.419101 -0.122584 0.030 Uiso 1 1 calc R U . . .
C27 C 0.83818(18) 0.27195(17) -0.06079(13) 0.0231(4) Uani 1 1 d . . . . .
H27 H 0.779191 0.282470 -0.109146 0.028 Uiso 1 1 calc R U . . .
C28 C 0.84803(16) 0.17436(16) 0.01721(12) 0.0169(4) Uani 1 1 d . . . . .
H28 H 0.796916 0.117409 0.021995 0.020 Uiso 1 1 calc R U . . .
C29 C 0.83752(14) -0.05234(14) 0.18621(12) 0.0113(3) Uani 1 1 d . . . . .
C30 C 0.72429(15) -0.04334(15) 0.22716(13) 0.0151(3) Uani 1 1 d . . . . .
H30 H 0.704393 0.009131 0.263668 0.018 Uiso 1 1 calc R U . . .
C31 C 0.64090(15) -0.11154(15) 0.21421(13) 0.0168(4) Uani 1 1 d . . . . .
H31 H 0.563470 -0.105049 0.241488 0.020 Uiso 1 1 calc R U . . .
C32 C 0.66978(16) -0.18884(15) 0.16188(13) 0.0164(4) Uani 1 1 d . . . . .
H32 H 0.611624 -0.234078 0.152346 0.020 Uiso 1 1 calc R U . . .
C33 C 0.78357(17) -0.20056(16) 0.12320(13) 0.0193(4) Uani 1 1 d . . . . .
H33 H 0.804108 -0.255481 0.089002 0.023 Uiso 1 1 calc R U . . .
C34 C 0.86722(16) -0.13177(16) 0.13466(13) 0.0168(4) Uani 1 1 d . . . . .
H34 H 0.944633 -0.138758 0.107439 0.020 Uiso 1 1 calc R U . . .
C35 C 1.09372(14) -0.04214(14) 0.20761(12) 0.0117(3) Uani 1 1 d . . . . .
C36 C 1.18746(15) -0.00584(15) 0.14750(12) 0.0148(3) Uani 1 1 d . . . . .
H36 H 1.173873 0.064289 0.097482 0.018 Uiso 1 1 calc R U . . .
C37 C 1.30067(16) -0.07320(16) 0.16153(14) 0.0189(4) Uani 1 1 d . . . . .
H37 H 1.364703 -0.048861 0.120920 0.023 Uiso 1 1 calc R U . . .
C38 C 1.32085(16) -0.17569(16) 0.23439(13) 0.0182(4) Uani 1 1 d . . . . .
H38 H 1.398621 -0.221069 0.243805 0.022 Uiso 1 1 calc R U . . .
C39 C 1.22730(16) -0.21200(15) 0.29363(13) 0.0163(4) Uani 1 1 d . . . . .
H39 H 1.241416 -0.282302 0.343437 0.020 Uiso 1 1 calc R U . . .
C40 C 1.11305(15) -0.14613(15) 0.28052(12) 0.0146(3) Uani 1 1 d . . . . .
H40 H 1.048944 -0.171499 0.320636 0.017 Uiso 1 1 calc R U . . .
C41 C 0.91143(15) 0.10410(14) 0.28857(12) 0.0116(3) Uani 1 1 d . . . . .
C42 C 0.80365(15) 0.18141(14) 0.28162(12) 0.0136(3) Uani 1 1 d . . . . .
H42 H 0.750609 0.197979 0.228358 0.016 Uiso 1 1 calc R U . . .
C43 C 0.77497(16) 0.23342(14) 0.35273(12) 0.0152(3) Uani 1 1 d . . . . .
H43 H 0.700788 0.283663 0.349360 0.018 Uiso 1 1 calc R U . . .
C44 C 0.85445(16) 0.21226(15) 0.42894(12) 0.0163(4) Uani 1 1 d . . . . .
H44 H 0.834953 0.248898 0.477170 0.020 Uiso 1 1 calc R U . . .
C45 C 0.96220(16) 0.13784(16) 0.43494(13) 0.0174(4) Uani 1 1 d . . . . .
H45 H 1.016739 0.124415 0.486836 0.021 Uiso 1 1 calc R U . . .
C46 C 0.99069(15) 0.08270(15) 0.36505(12) 0.0146(3) Uani 1 1 d . . . . .
H46 H 1.063898 0.030773 0.369672 0.018 Uiso 1 1 calc R U . . .


_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 N1 1.6051(15) . ?
Ru1 O2 1.9681(12) . ?
Ru1 O1 1.9736(12) . ?
Ru1 N2 1.9969(14) . ?
Ru1 N3 2.0041(14) . ?
O1 C1 1.341(2) . ?
N2 C7 1.383(2) . ?
N2 C8 1.422(2) . ?
N3 C14 1.372(2) . ?
N3 C13 1.426(2) . ?
O2 C20 1.336(2) . ?
C1 C2 1.404(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.381(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 C21 1.497(2) . ?
C5 C6 1.403(2) . ?
C5 H5 0.9500 . ?
O3 C7 1.226(2) . ?
C6 C7 1.494(2) . ?
C8 C9 1.396(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(2) . ?
C12 H12 0.9500 . ?
C14 O4 1.230(2) . ?
C14 C15 1.495(2) . ?
C15 C16 1.398(2) . ?
C15 C20 1.408(2) . ?
C16 C17 1.382(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 C22 1.489(2) . ?
C18 C19 1.380(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(2) . ?
C19 H19 0.9500 . ?
F1 C21 1.331(2) . ?
F2 C21 1.334(2) . ?
F3 C21 1.339(2) . ?
F4 C22 1.340(2) . ?
F5 C22 1.347(2) . ?
F6 C22 1.346(2) . ?
P1 C23 1.7944(17) . ?
P1 C41 1.7956(17) . ?
P1 C29 1.7970(17) . ?
P1 C35 1.7977(17) . ?
C23 C28 1.392(2) . ?
C23 C24 1.405(2) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.396(2) . ?
C29 C34 1.397(2) . ?
C30 C31 1.388(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.398(2) . ?
C35 C40 1.399(2) . ?
C36 C37 1.389(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.389(2) . ?
C41 C42 1.404(2) . ?
C42 C43 1.385(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(2) . ?
C45 H45 0.9500 . ?
C46 H46 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
N1 Ru1 O2 107.55(6) . . ?
N1 Ru1 O1 108.15(7) . . ?
O2 Ru1 O1 78.39(5) . . ?
N1 Ru1 N2 106.02(7) . . ?
O2 Ru1 N2 146.42(6) . . ?
O1 Ru1 N2 90.81(5) . . ?
N1 Ru1 N3 104.73(7) . . ?
O2 Ru1 N3 91.66(5) . . ?
O1 Ru1 N3 147.12(5) . . ?
N2 Ru1 N3 80.30(6) . . ?
C1 O1 Ru1 122.46(10) . . ?
C7 N2 C8 120.08(14) . . ?
C7 N2 Ru1 127.63(11) . . ?
C8 N2 Ru1 112.16(11) . . ?
C14 N3 C13 120.86(14) . . ?
C14 N3 Ru1 126.77(11) . . ?
C13 N3 Ru1 112.36(10) . . ?
C20 O2 Ru1 122.34(10) . . ?
O1 C1 C2 116.76(15) . . ?
O1 C1 C6 123.77(15) . . ?
C2 C1 C6 119.40(16) . . ?
C3 C2 C1 120.91(17) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.78(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.99(16) . . ?
C5 C4 C21 119.39(16) . . ?
C3 C4 C21 120.51(16) . . ?
C4 C5 C6 120.96(16) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.87(15) . . ?
C5 C6 C7 116.37(15) . . ?
C1 C6 C7 124.76(15) . . ?
O3 C7 N2 122.78(15) . . ?
O3 C7 C6 119.72(16) . . ?
N2 C7 C6 117.43(14) . . ?
C9 C8 C13 120.12(15) . . ?
C9 C8 N2 124.72(15) . . ?
C13 C8 N2 114.71(14) . . ?
C10 C9 C8 119.55(16) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.48(16) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.41(16) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.69(16) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 119.69(15) . . ?
C12 C13 N3 125.82(15) . . ?
C8 C13 N3 114.12(14) . . ?
O4 C14 N3 123.19(15) . . ?
O4 C14 C15 118.71(15) . . ?
N3 C14 C15 118.09(14) . . ?
C16 C15 C20 118.60(15) . . ?
C16 C15 C14 115.95(15) . . ?
C20 C15 C14 125.44(15) . . ?
C17 C16 C15 121.51(16) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.74(16) . . ?
C16 C17 C22 118.43(16) . . ?
C18 C17 C22 121.82(16) . . ?
C19 C18 C17 119.82(16) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.98(16) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
O2 C20 C19 116.78(15) . . ?
O2 C20 C15 123.90(15) . . ?
C19 C20 C15 119.27(16) . . ?
C23 P1 C41 104.96(8) . . ?
C23 P1 C29 109.59(8) . . ?
C41 P1 C29 111.26(8) . . ?
C23 P1 C35 111.00(8) . . ?
C41 P1 C35 111.64(8) . . ?
C29 P1 C35 108.37(8) . . ?
F1 C21 F2 106.50(16) . . ?
F1 C21 F3 106.32(17) . . ?
F2 C21 F3 104.75(16) . . ?
F1 C21 C4 112.76(16) . . ?
F2 C21 C4 113.47(16) . . ?
F3 C21 C4 112.41(15) . . ?
F4 C22 F6 106.77(16) . . ?
F4 C22 F5 106.28(15) . . ?
F6 C22 F5 105.14(15) . . ?
F4 C22 C17 112.69(15) . . ?
F6 C22 C17 112.87(15) . . ?
F5 C22 C17 112.52(16) . . ?
C28 C23 C24 120.32(16) . . ?
C28 C23 P1 121.30(13) . . ?
C24 C23 P1 118.24(13) . . ?
C25 C24 C23 119.62(17) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.69(18) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.83(17) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.19(18) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.30(17) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C30 C29 C34 119.87(15) . . ?
C30 C29 P1 121.55(13) . . ?
C34 C29 P1 118.52(13) . . ?
C31 C30 C29 119.59(16) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.45(16) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.22(16) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.83(17) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.00(16) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 C40 120.39(15) . . ?
C36 C35 P1 121.80(13) . . ?
C40 C35 P1 117.81(12) . . ?
C37 C36 C35 119.44(16) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 120.47(16) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.98(16) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.48(17) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.24(16) . . ?
C39 C40 H40 120.4 . . ?
C35 C40 H40 120.4 . . ?
C46 C41 C42 120.06(15) . . ?
C46 C41 P1 122.03(13) . . ?
C42 C41 P1 117.84(13) . . ?
C43 C42 C41 119.72(16) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.12(16) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.25(16) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.18(16) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 119.63(16) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 C2 -146.70(13) . . . . ?
Ru1 O1 C1 C6 36.4(2) . . . . ?
O1 C1 C2 C3 -179.00(16) . . . . ?
C6 C1 C2 C3 -2.0(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C21 -174.88(17) . . . . ?
C3 C4 C5 C6 -3.1(3) . . . . ?
C21 C4 C5 C6 173.05(16) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C7 -177.53(16) . . . . ?
O1 C1 C6 C5 176.93(16) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
O1 C1 C6 C7 -3.1(3) . . . . ?
C2 C1 C6 C7 -179.97(16) . . . . ?
C8 N2 C7 O3 11.7(2) . . . . ?
Ru1 N2 C7 O3 -163.77(13) . . . . ?
C8 N2 C7 C6 -165.42(14) . . . . ?
Ru1 N2 C7 C6 19.1(2) . . . . ?
C5 C6 C7 O3 -23.0(2) . . . . ?
C1 C6 C7 O3 157.05(17) . . . . ?
C5 C6 C7 N2 154.16(15) . . . . ?
C1 C6 C7 N2 -25.8(2) . . . . ?
C7 N2 C8 C9 30.9(2) . . . . ?
Ru1 N2 C8 C9 -153.02(14) . . . . ?
C7 N2 C8 C13 -156.74(15) . . . . ?
Ru1 N2 C8 C13 19.37(17) . . . . ?
C13 C8 C9 C10 1.4(2) . . . . ?
N2 C8 C9 C10 173.41(16) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C8 1.5(2) . . . . ?
C11 C12 C13 N3 -171.07(15) . . . . ?
C9 C8 C13 C12 -2.4(2) . . . . ?
N2 C8 C13 C12 -175.18(14) . . . . ?
C9 C8 C13 N3 171.03(14) . . . . ?
N2 C8 C13 N3 -1.7(2) . . . . ?
C14 N3 C13 C12 -24.8(2) . . . . ?
Ru1 N3 C13 C12 156.32(14) . . . . ?
C14 N3 C13 C8 162.23(15) . . . . ?
Ru1 N3 C13 C8 -16.64(17) . . . . ?
C13 N3 C14 O4 -10.6(3) . . . . ?
Ru1 N3 C14 O4 168.07(13) . . . . ?
C13 N3 C14 C15 167.83(14) . . . . ?
Ru1 N3 C14 C15 -13.5(2) . . . . ?
O4 C14 C15 C16 22.3(2) . . . . ?
N3 C14 C15 C16 -156.22(15) . . . . ?
O4 C14 C15 C20 -156.37(17) . . . . ?
N3 C14 C15 C20 25.1(3) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 -178.84(16) . . . . ?
C15 C16 C17 C18 2.3(3) . . . . ?
C15 C16 C17 C22 -176.95(17) . . . . ?
C16 C17 C18 C19 -2.2(3) . . . . ?
C22 C17 C18 C19 176.97(18) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
Ru1 O2 C20 C19 150.13(13) . . . . ?
Ru1 O2 C20 C15 -32.4(2) . . . . ?
C18 C19 C20 O2 179.81(16) . . . . ?
C18 C19 C20 C15 2.2(3) . . . . ?
C16 C15 C20 O2 -179.57(16) . . . . ?
C14 C15 C20 O2 -0.9(3) . . . . ?
C16 C15 C20 C19 -2.2(2) . . . . ?
C14 C15 C20 C19 176.49(16) . . . . ?
C5 C4 C21 F1 165.59(17) . . . . ?
C3 C4 C21 F1 -18.3(3) . . . . ?
C5 C4 C21 F2 44.4(2) . . . . ?
C3 C4 C21 F2 -139.50(18) . . . . ?
C5 C4 C21 F3 -74.2(2) . . . . ?
C3 C4 C21 F3 101.9(2) . . . . ?
C16 C17 C22 F4 -178.64(17) . . . . ?
C18 C17 C22 F4 2.1(3) . . . . ?
C16 C17 C22 F6 60.3(2) . . . . ?
C18 C17 C22 F6 -118.9(2) . . . . ?
C16 C17 C22 F5 -58.5(2) . . . . ?
C18 C17 C22 F5 122.29(19) . . . . ?
C41 P1 C23 C28 -117.46(14) . . . . ?
C29 P1 C23 C28 2.11(16) . . . . ?
C35 P1 C23 C28 121.77(14) . . . . ?
C41 P1 C23 C24 58.25(15) . . . . ?
C29 P1 C23 C24 177.83(13) . . . . ?
C35 P1 C23 C24 -62.51(15) . . . . ?
C28 C23 C24 C25 -2.4(3) . . . . ?
P1 C23 C24 C25 -178.18(13) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 -1.6(3) . . . . ?
C26 C27 C28 C23 1.0(3) . . . . ?
C24 C23 C28 C27 1.0(3) . . . . ?
P1 C23 C28 C27 176.65(13) . . . . ?
C23 P1 C29 C30 -95.81(15) . . . . ?
C41 P1 C29 C30 19.82(17) . . . . ?
C35 P1 C29 C30 142.92(14) . . . . ?
C23 P1 C29 C34 81.43(15) . . . . ?
C41 P1 C29 C34 -162.94(13) . . . . ?
C35 P1 C29 C34 -39.84(16) . . . . ?
C34 C29 C30 C31 -1.6(3) . . . . ?
P1 C29 C30 C31 175.58(13) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C34 -2.0(3) . . . . ?
C32 C33 C34 C29 1.0(3) . . . . ?
C30 C29 C34 C33 0.8(3) . . . . ?
P1 C29 C34 C33 -176.46(14) . . . . ?
C23 P1 C35 C36 6.26(17) . . . . ?
C41 P1 C35 C36 -110.48(15) . . . . ?
C29 P1 C35 C36 126.65(14) . . . . ?
C23 P1 C35 C40 -172.91(13) . . . . ?
C41 P1 C35 C40 70.35(15) . . . . ?
C29 P1 C35 C40 -52.52(15) . . . . ?
C40 C35 C36 C37 -0.9(3) . . . . ?
P1 C35 C36 C37 180.00(13) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C35 -0.7(3) . . . . ?
C36 C35 C40 C39 1.2(3) . . . . ?
P1 C35 C40 C39 -179.65(13) . . . . ?
C23 P1 C41 C46 -124.21(14) . . . . ?
C29 P1 C41 C46 117.34(14) . . . . ?
C35 P1 C41 C46 -3.87(17) . . . . ?
C23 P1 C41 C42 52.89(14) . . . . ?
C29 P1 C41 C42 -65.56(15) . . . . ?
C35 P1 C41 C42 173.23(12) . . . . ?
C46 C41 C42 C43 -2.0(2) . . . . ?
P1 C41 C42 C43 -179.16(13) . . . . ?
C41 C42 C43 C44 2.2(2) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C42 C41 C46 C45 0.4(2) . . . . ?
P1 C41 C46 C45 177.43(13) . . . . ?
C44 C45 C46 C41 1.0(3) . . . . ?

_refine_diff_density_max         0.485
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.063


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/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_CW632_a
_database_code_depnum_ccdc_archive 'CCDC 1946040'
loop_
_audit_author_name
_audit_author_address
'Yuichiro Mutoh'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H40 F6 N5 O5 P Ru'
_chemical_formula_weight         1072.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   31.694(3)
_cell_length_b                   11.8026(10)
_cell_length_c                   27.361(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.6960(10)
_cell_angle_gamma                90
_cell_volume                     9298.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9894

_cell_measurement_theta_min      2.28

_cell_measurement_theta_max      27.99


_exptl_crystal_description       prism

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             4368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288

_exptl_crystal_size_mid          0.107

_exptl_crystal_size_min          0.088

_exptl_absorpt_coefficient_mu    0.452
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.888

_exptl_absorpt_correction_T_max  0.960

_exptl_absorpt_process_details   'SADABS 2016/2'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            50527
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20800
_reflns_number_gt                16982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+8.6668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20800
_refine_ls_number_parameters     1283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.45388(2) 0.28360(2) 0.41533(2) 0.01295(5) Uani 1 1 d . . . . .
N1 N 0.44248(7) 0.41607(17) 0.43613(8) 0.0197(4) Uani 1 1 d . . . . .
O1 O 0.43616(8) 0.49931(18) 0.45350(9) 0.0485(6) Uani 1 1 d . . . . .
N2 N 0.46821(6) 0.11839(16) 0.39455(7) 0.0153(4) Uani 1 1 d . . . . .
O2 O 0.42840(5) 0.19889(13) 0.46146(6) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.39516(6) 0.27499(16) 0.34715(7) 0.0148(4) Uani 1 1 d . . . . .
N4 N 0.47943(6) 0.34997(16) 0.36521(7) 0.0142(4) Uani 1 1 d . . . . .
O3 O 0.51615(5) 0.26532(13) 0.47900(6) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.38676(8) 0.15239(19) 0.44117(9) 0.0161(5) Uani 1 1 d . . . . .
C2 C 0.37246(8) 0.1029(2) 0.47901(10) 0.0210(5) Uani 1 1 d . . . . .
H2 H 0.392623 0.107486 0.516177 0.025 Uiso 1 1 calc R U . . .
C3 C 0.33071(8) 0.0490(2) 0.46401(10) 0.0220(5) Uani 1 1 d . . . . .
H3 H 0.322104 0.017227 0.490449 0.026 Uiso 1 1 calc R U . . .
C4 C 0.30071(8) 0.0409(2) 0.40922(10) 0.0201(5) Uani 1 1 d . . . . .
C5 C 0.31376(8) 0.08808(19) 0.37166(10) 0.0188(5) Uani 1 1 d . . . . .
H5 H 0.293170 0.082139 0.334693 0.023 Uiso 1 1 calc R U . . .
C6 C 0.35614(8) 0.14460(19) 0.38557(9) 0.0158(5) Uani 1 1 d . . . . .
C7 C 0.36270(7) 0.19240(18) 0.33802(9) 0.0152(5) Uani 1 1 d . . . . .
O4 O 0.33700(5) 0.15720(14) 0.29251(6) 0.0210(4) Uani 1 1 d . . . . .
C8 C 0.39906(8) 0.33388(19) 0.30382(9) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.36199(8) 0.3532(2) 0.25392(9) 0.0190(5) Uani 1 1 d . . . . .
H9 H 0.331790 0.326977 0.247518 0.023 Uiso 1 1 calc R U . . .
C10 C 0.36912(8) 0.4106(2) 0.21370(9) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.343840 0.422616 0.179769 0.025 Uiso 1 1 calc R U . . .
C11 C 0.41291(8) 0.4503(2) 0.22282(9) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.417605 0.488665 0.194973 0.024 Uiso 1 1 calc R U . . .
C12 C 0.45003(8) 0.43421(19) 0.27255(9) 0.0170(5) Uani 1 1 d . . . . .
H12 H 0.479899 0.462166 0.278541 0.020 Uiso 1 1 calc R U . . .
C13 C 0.44374(8) 0.37732(18) 0.31376(9) 0.0146(4) Uani 1 1 d . . . . .
C14 C 0.52327(8) 0.39214(18) 0.38286(9) 0.0146(4) Uani 1 1 d . . . . .
O5 O 0.53501(5) 0.46773(13) 0.35955(6) 0.0191(3) Uani 1 1 d . . . . .
C15 C 0.56075(8) 0.33781(19) 0.43150(9) 0.0155(4) Uani 1 1 d . . . . .
C16 C 0.60498(8) 0.34368(19) 0.43193(9) 0.0159(5) Uani 1 1 d . . . . .
H16 H 0.608841 0.384561 0.404175 0.019 Uiso 1 1 calc R U . . .
C17 C 0.64345(8) 0.29188(19) 0.47148(9) 0.0174(5) Uani 1 1 d . . . . .
C18 C 0.63832(8) 0.2346(2) 0.51327(9) 0.0197(5) Uani 1 1 d . . . . .
H18 H 0.664423 0.199766 0.540925 0.024 Uiso 1 1 calc R U . . .
C19 C 0.59536(8) 0.2286(2) 0.51429(9) 0.0203(5) Uani 1 1 d . . . . .
H19 H 0.592445 0.190008 0.543199 0.024 Uiso 1 1 calc R U . . .
C20 C 0.55528(8) 0.27806(19) 0.47368(9) 0.0153(4) Uani 1 1 d . . . . .
C21 C 0.48564(9) 0.0394(2) 0.43335(9) 0.0260(6) Uani 1 1 d . . . . .
H21 H 0.494227 0.062366 0.469528 0.031 Uiso 1 1 calc R U . . .
C22 C 0.49179(10) -0.0718(2) 0.42403(10) 0.0273(6) Uani 1 1 d . . . . .
H22 H 0.503646 -0.123611 0.453251 0.033 Uiso 1 1 calc R U . . .
C23 C 0.48062(8) -0.1100(2) 0.37134(9) 0.0185(5) Uani 1 1 d . . . . .
C24 C 0.46379(8) -0.0259(2) 0.33092(9) 0.0182(5) Uani 1 1 d . . . . .
H24 H 0.456510 -0.045221 0.294571 0.022 Uiso 1 1 calc R U . . .
C25 C 0.45794(7) 0.0832(2) 0.34396(9) 0.0162(5) Uani 1 1 d . . . . .
H25 H 0.445954 0.137181 0.315726 0.019 Uiso 1 1 calc R U . . .
N5 N 0.48672(8) -0.21911(17) 0.36105(8) 0.0247(5) Uani 1 1 d . . . . .
C26 C 0.48052(12) -0.2550(2) 0.30776(11) 0.0372(7) Uani 1 1 d . . . . .
H26 H 0.497294 -0.203274 0.294125 0.056 Uiso 1 1 calc R U . . .
H26A H 0.447389 -0.254001 0.283531 0.056 Uiso 1 1 calc R U . . .
H26B H 0.492679 -0.331994 0.309621 0.056 Uiso 1 1 calc R U . . .
C27 C 0.49882(11) -0.3042(2) 0.40354(12) 0.0367(7) Uani 1 1 d . . . . .
H27 H 0.496805 -0.379929 0.387981 0.055 Uiso 1 1 calc R U . . .
H27A H 0.477211 -0.299011 0.420658 0.055 Uiso 1 1 calc R U . . .
H27B H 0.530563 -0.290899 0.430471 0.055 Uiso 1 1 calc R U . . .
C28 C 0.25584(9) -0.0209(2) 0.39153(11) 0.0295(6) Uani 1 1 d . . . . .
F1 F 0.26072(5) -0.13446(14) 0.38893(7) 0.0382(4) Uani 1 1 d . . . . .
F2 F 0.22511(5) 0.00799(16) 0.34215(6) 0.0424(4) Uani 1 1 d . . . . .
F3 F 0.23535(5) -0.00694(16) 0.42541(7) 0.0428(4) Uani 1 1 d . . . . .
C29 C 0.68893(8) 0.2969(2) 0.46765(10) 0.0219(5) Uani 1 1 d . . . . .
F4 F 0.68472(5) 0.29003(14) 0.41697(6) 0.0306(4) Uani 1 1 d . . . . .
F5 F 0.71267(5) 0.39322(15) 0.48753(7) 0.0395(4) Uani 1 1 d . . . . .
F6 F 0.71767(6) 0.21276(15) 0.49510(7) 0.0439(5) Uani 1 1 d . . . . .
Ru2 Ru 0.04302(2) 0.21132(2) 0.46269(2) 0.01189(4) Uani 1 1 d . . . . .
N6 N 0.05104(6) 0.07836(17) 0.49309(7) 0.0179(4) Uani 1 1 d . . . . .
O6 O 0.05687(7) -0.00713(17) 0.51508(8) 0.0394(5) Uani 1 1 d . . . . .
N7 N 0.03493(6) 0.37795(15) 0.42985(7) 0.0134(4) Uani 1 1 d . . . . .
O7 O 0.07066(5) 0.29096(13) 0.53449(6) 0.0168(3) Uani 1 1 d . . . . .
N8 N 0.10205(6) 0.20699(16) 0.45191(7) 0.0146(4) Uani 1 1 d . . . . .
N9 N 0.01520(6) 0.14774(15) 0.38722(7) 0.0128(4) Uani 1 1 d . . . . .
O8 O -0.01838(5) 0.24563(13) 0.46544(6) 0.0151(3) Uani 1 1 d . . . . .
C30 C 0.11318(8) 0.33252(19) 0.55469(9) 0.0159(5) Uani 1 1 d . . . . .
C31 C 0.12732(8) 0.3840(2) 0.60594(9) 0.0208(5) Uani 1 1 d . . . . .
H31 H 0.106609 0.383595 0.622951 0.025 Uiso 1 1 calc R U . . .
C32 C 0.17006(8) 0.4346(2) 0.63178(9) 0.0230(5) Uani 1 1 d . . . . .
H32 H 0.178655 0.468955 0.665998 0.028 Uiso 1 1 calc R U . . .
C33 C 0.20065(8) 0.4346(2) 0.60698(10) 0.0206(5) Uani 1 1 d . . . . .
C34 C 0.18769(8) 0.38483(19) 0.55736(9) 0.0197(5) Uani 1 1 d . . . . .
H34 H 0.208891 0.386209 0.541027 0.024 Uiso 1 1 calc R U . . .
C35 C 0.14446(8) 0.33207(19) 0.52981(9) 0.0163(5) Uani 1 1 d . . . . .
C36 C 0.13816(8) 0.2798(2) 0.47650(9) 0.0187(5) Uani 1 1 d . . . . .
O9 O 0.16662(6) 0.30493(16) 0.45795(7) 0.0311(4) Uani 1 1 d . . . . .
C37 C 0.09607(7) 0.14746(19) 0.40421(9) 0.0156(4) Uani 1 1 d . . . . .
C38 C 0.13216(8) 0.1179(2) 0.38993(9) 0.0215(5) Uani 1 1 d . . . . .
H38 H 0.163250 0.136928 0.413212 0.026 Uiso 1 1 calc R U . . .
C39 C 0.12311(8) 0.0612(2) 0.34219(9) 0.0223(5) Uani 1 1 d . . . . .
H39 H 0.147981 0.042014 0.332976 0.027 Uiso 1 1 calc R U . . .
C40 C 0.07825(8) 0.0326(2) 0.30806(9) 0.0194(5) Uani 1 1 d . . . . .
H40 H 0.072265 -0.004295 0.274962 0.023 Uiso 1 1 calc R U . . .
C41 C 0.04168(8) 0.05753(19) 0.32177(9) 0.0164(5) Uani 1 1 d . . . . .
H41 H 0.010914 0.036630 0.298166 0.020 Uiso 1 1 calc R U . . .
C42 C 0.04989(7) 0.11343(18) 0.37033(8) 0.0135(4) Uani 1 1 d . . . . .
C43 C -0.02941(7) 0.10870(18) 0.36325(8) 0.0128(4) Uani 1 1 d . . . . .
O10 O -0.04261(5) 0.03409(13) 0.32819(6) 0.0177(3) Uani 1 1 d . . . . .
C44 C -0.06559(7) 0.16687(18) 0.37672(8) 0.0132(4) Uani 1 1 d . . . . .
C45 C -0.11100(8) 0.15740(19) 0.33652(9) 0.0156(4) Uani 1 1 d . . . . .
H45 H -0.116157 0.113206 0.305520 0.019 Uiso 1 1 calc R U . . .
C46 C -0.14843(8) 0.2098(2) 0.34032(9) 0.0168(5) Uani 1 1 d . . . . .
C47 C -0.14128(8) 0.2751(2) 0.38573(9) 0.0195(5) Uani 1 1 d . . . . .
H47 H -0.166662 0.312364 0.388725 0.023 Uiso 1 1 calc R U . . .
C48 C -0.09726(8) 0.2850(2) 0.42606(9) 0.0179(5) Uani 1 1 d . . . . .
H48 H -0.092826 0.329473 0.456780 0.021 Uiso 1 1 calc R U . . .
C49 C -0.05843(7) 0.23152(18) 0.42339(9) 0.0139(4) Uani 1 1 d . . . . .
C50 C 0.02378(9) 0.4633(2) 0.45516(10) 0.0223(5) Uani 1 1 d . . . . .
H50 H 0.020329 0.445913 0.487193 0.027 Uiso 1 1 calc R U . . .
C51 C 0.01714(9) 0.5732(2) 0.43765(10) 0.0223(5) Uani 1 1 d . . . . .
H51 H 0.009622 0.629388 0.457577 0.027 Uiso 1 1 calc R U . . .
C52 C 0.02144(8) 0.60314(19) 0.39008(9) 0.0157(5) Uani 1 1 d . . . . .
C53 C 0.03443(8) 0.5145(2) 0.36452(9) 0.0183(5) Uani 1 1 d . . . . .
H53 H 0.038827 0.529387 0.332846 0.022 Uiso 1 1 calc R U . . .
C54 C 0.04072(7) 0.40659(19) 0.38533(8) 0.0153(4) Uani 1 1 d . . . . .
H54 H 0.049652 0.348944 0.367324 0.018 Uiso 1 1 calc R U . . .
N10 N 0.01370(7) 0.71052(17) 0.37110(8) 0.0214(4) Uani 1 1 d . . . . .
C55 C 0.01487(10) 0.7387(2) 0.32000(10) 0.0291(6) Uani 1 1 d . . . . .
H55 H 0.046700 0.730995 0.323162 0.044 Uiso 1 1 calc R U . . .
H55A H 0.004304 0.816860 0.310283 0.044 Uiso 1 1 calc R U . . .
H55B H -0.005599 0.687105 0.292091 0.044 Uiso 1 1 calc R U . . .
C56 C 0.00418(10) 0.8003(2) 0.40180(11) 0.0290(6) Uani 1 1 d . . . . .
H56 H 0.029378 0.803588 0.438027 0.043 Uiso 1 1 calc R U . . .
H56A H -0.025209 0.784539 0.404314 0.043 Uiso 1 1 calc R U . . .
H56B H 0.001969 0.873119 0.383660 0.043 Uiso 1 1 calc R U . . .
C57 C 0.24630(8) 0.4933(2) 0.63329(11) 0.0282(6) Uani 1 1 d . . . . .
F7 F 0.24425(5) 0.60384(13) 0.61990(7) 0.0398(4) Uani 1 1 d . . . . .
F8 F 0.26345(5) 0.49071(16) 0.68712(6) 0.0423(4) Uani 1 1 d . . . . .
F9 F 0.27879(5) 0.44828(14) 0.61931(7) 0.0403(4) Uani 1 1 d . . . . .
C58 C -0.19607(8) 0.1991(2) 0.29622(10) 0.0228(5) Uani 1 1 d . . . . .
F10 F -0.19586(5) 0.17701(15) 0.24821(6) 0.0370(4) Uani 1 1 d . . . . .
F11 F -0.22108(5) 0.11559(16) 0.30440(7) 0.0443(5) Uani 1 1 d . . . . .
F12 F -0.22121(5) 0.29358(14) 0.28965(6) 0.0380(4) Uani 1 1 d . . . . .
P1 P 0.32553(2) 0.11262(5) 0.65176(2) 0.01503(12) Uani 1 1 d . . . . .
C59 C 0.32903(8) 0.21858(19) 0.60649(9) 0.0174(5) Uani 1 1 d . . . . .
C60 C 0.29280(8) 0.2331(2) 0.55552(9) 0.0210(5) Uani 1 1 d . . . . .
H60 H 0.264873 0.191021 0.545472 0.025 Uiso 1 1 calc R U . . .
C61 C 0.29782(10) 0.3092(2) 0.51973(10) 0.0282(6) Uani 1 1 d . . . . .
H61 H 0.273199 0.319498 0.485133 0.034 Uiso 1 1 calc R U . . .
C62 C 0.33842(10) 0.3699(2) 0.53416(11) 0.0321(6) Uani 1 1 d . . . . .
H62 H 0.341608 0.421433 0.509256 0.039 Uiso 1 1 calc R U . . .
C63 C 0.37474(9) 0.3565(2) 0.58469(11) 0.0285(6) Uani 1 1 d . . . . .
H63 H 0.402439 0.399431 0.594478 0.034 Uiso 1 1 calc R U . . .
C64 C 0.37025(9) 0.2802(2) 0.62070(10) 0.0248(5) Uani 1 1 d . . . . .
H64 H 0.395154 0.269602 0.655057 0.030 Uiso 1 1 calc R U . . .
C65 C 0.36916(7) 0.00775(19) 0.65903(9) 0.0154(4) Uani 1 1 d . . . . .
C66 C 0.38883(8) 0.0065(2) 0.62169(9) 0.0208(5) Uani 1 1 d . . . . .
H66 H 0.379364 0.060828 0.593486 0.025 Uiso 1 1 calc R U . . .
C67 C 0.42204(8) -0.0736(2) 0.62585(10) 0.0240(5) Uani 1 1 d . . . . .
H67 H 0.435239 -0.074310 0.600417 0.029 Uiso 1 1 calc R U . . .
C68 C 0.43609(8) -0.1528(2) 0.66687(9) 0.0194(5) Uani 1 1 d . . . . .
H68 H 0.459607 -0.206173 0.670316 0.023 Uiso 1 1 calc R U . . .
C69 C 0.41584(8) -0.1540(2) 0.70280(9) 0.0192(5) Uani 1 1 d . . . . .
H69 H 0.424878 -0.210016 0.730216 0.023 Uiso 1 1 calc R U . . .
C70 C 0.38250(8) -0.0746(2) 0.69944(9) 0.0197(5) Uani 1 1 d . . . . .
H70 H 0.368817 -0.076157 0.724401 0.024 Uiso 1 1 calc R U . . .
C71 C 0.33486(8) 0.1742(2) 0.71597(9) 0.0183(5) Uani 1 1 d . . . . .
C72 C 0.33179(8) 0.1047(2) 0.75564(10) 0.0229(5) Uani 1 1 d . . . . .
H72 H 0.323243 0.027355 0.748214 0.027 Uiso 1 1 calc R U . . .
C73 C 0.34133(9) 0.1496(2) 0.80593(10) 0.0285(6) Uani 1 1 d . . . . .
H73 H 0.340027 0.102125 0.833311 0.034 Uiso 1 1 calc R U . . .
C74 C 0.35272(10) 0.2628(2) 0.81673(10) 0.0316(6) Uani 1 1 d . . . . .
H74 H 0.359195 0.292679 0.851382 0.038 Uiso 1 1 calc R U . . .
C75 C 0.35470(11) 0.3325(2) 0.77724(11) 0.0364(7) Uani 1 1 d . . . . .
H75 H 0.362044 0.410468 0.784503 0.044 Uiso 1 1 calc R U . . .
C76 C 0.34595(10) 0.2884(2) 0.72685(10) 0.0290(6) Uani 1 1 d . . . . .
H76 H 0.347533 0.336214 0.699741 0.035 Uiso 1 1 calc R U . . .
C77 C 0.26918(8) 0.04887(19) 0.62215(9) 0.0178(5) Uani 1 1 d . . . . .
C78 C 0.23045(8) 0.1121(2) 0.61764(10) 0.0207(5) Uani 1 1 d . . . . .
H78 H 0.234341 0.184782 0.633863 0.025 Uiso 1 1 calc R U . . .
C79 C 0.18633(8) 0.0680(2) 0.58932(10) 0.0246(5) Uani 1 1 d . . . . .
H79 H 0.159813 0.110708 0.585870 0.030 Uiso 1 1 calc R U . . .
C80 C 0.18098(9) -0.0379(2) 0.56615(11) 0.0302(6) Uani 1 1 d . . . . .
H80 H 0.150645 -0.067429 0.546561 0.036 Uiso 1 1 calc R U . . .
C81 C 0.21897(9) -0.1015(2) 0.57098(12) 0.0372(7) Uani 1 1 d . . . . .
H81 H 0.214806 -0.174734 0.555213 0.045 Uiso 1 1 calc R U . . .
C82 C 0.26360(9) -0.0580(2) 0.59913(11) 0.0278(6) Uani 1 1 d . . . . .
H82 H 0.289967 -0.101208 0.602519 0.033 Uiso 1 1 calc R U . . .
P2 P 0.17271(2) 0.59474(5) 0.32399(2) 0.01446(12) Uani 1 1 d . . . . .
C83 C 0.17074(8) 0.70685(19) 0.27897(9) 0.0169(5) Uani 1 1 d . . . . .
C84 C 0.12876(8) 0.7645(2) 0.25035(10) 0.0215(5) Uani 1 1 d . . . . .
H84 H 0.101761 0.744208 0.255221 0.026 Uiso 1 1 calc R U . . .
C85 C 0.12663(9) 0.8504(2) 0.21521(10) 0.0258(6) Uani 1 1 d . . . . .
H85 H 0.098282 0.889678 0.196127 0.031 Uiso 1 1 calc R U . . .
C86 C 0.16593(10) 0.8793(2) 0.20782(10) 0.0288(6) Uani 1 1 d . . . . .
H86 H 0.164485 0.938465 0.183644 0.035 Uiso 1 1 calc R U . . .
C87 C 0.20721(9) 0.8224(2) 0.23546(11) 0.0301(6) Uani 1 1 d . . . . .
H87 H 0.233968 0.842716 0.230091 0.036 Uiso 1 1 calc R U . . .
C88 C 0.20996(8) 0.7359(2) 0.27096(10) 0.0229(5) Uani 1 1 d . . . . .
H88 H 0.238399 0.696719 0.289678 0.027 Uiso 1 1 calc R U . . .
C89 C 0.12852(7) 0.49323(19) 0.28670(9) 0.0161(5) Uani 1 1 d . . . . .
C90 C 0.11492(8) 0.4101(2) 0.31335(9) 0.0203(5) Uani 1 1 d . . . . .
H90 H 0.127940 0.408563 0.351545 0.024 Uiso 1 1 calc R U . . .
C91 C 0.08237(8) 0.3297(2) 0.28397(10) 0.0223(5) Uani 1 1 d . . . . .
H91 H 0.073007 0.273174 0.302114 0.027 Uiso 1 1 calc R U . . .
C92 C 0.06334(8) 0.3312(2) 0.22813(10) 0.0224(5) Uani 1 1 d . . . . .
H92 H 0.040511 0.276936 0.208170 0.027 Uiso 1 1 calc R U . . .
C93 C 0.07767(8) 0.4121(2) 0.20146(9) 0.0234(5) Uani 1 1 d . . . . .
H93 H 0.065297 0.411948 0.163283 0.028 Uiso 1 1 calc R U . . .
C94 C 0.10992(8) 0.4928(2) 0.23049(9) 0.0209(5) Uani 1 1 d . . . . .
H94 H 0.119544 0.548419 0.212175 0.025 Uiso 1 1 calc R U . . .
C95 C 0.22813(8) 0.5267(2) 0.34725(9) 0.0187(5) Uani 1 1 d . . . . .
C96 C 0.23334(9) 0.4303(2) 0.32093(11) 0.0338(7) Uani 1 1 d . . . . .
H96 H 0.207077 0.396427 0.293102 0.041 Uiso 1 1 calc R U . . .
C97 C 0.27721(10) 0.3841(3) 0.33569(12) 0.0445(9) Uani 1 1 d . . . . .
H97 H 0.281037 0.318273 0.317966 0.053 Uiso 1 1 calc R U . . .
C98 C 0.31527(9) 0.4335(2) 0.37604(11) 0.0344(7) Uani 1 1 d . . . . .
H98 H 0.345242 0.401850 0.385668 0.041 Uiso 1 1 calc R U . . .
C99 C 0.31030(8) 0.5283(2) 0.40254(9) 0.0220(5) Uani 1 1 d . . . . .
H99 H 0.336713 0.561322 0.430505 0.026 Uiso 1 1 calc R U . . .
C100 C 0.26659(8) 0.5757(2) 0.38831(9) 0.0192(5) Uani 1 1 d . . . . .
H100 H 0.262993 0.641054 0.406476 0.023 Uiso 1 1 calc R U . . .
C101 C 0.16302(8) 0.6502(2) 0.37972(9) 0.0168(5) Uani 1 1 d . . . . .
C102 C 0.16752(9) 0.5790(2) 0.42241(9) 0.0235(5) Uani 1 1 d . . . . .
H102 H 0.178898 0.503980 0.424011 0.028 Uiso 1 1 calc R U . . .
C103 C 0.15527(9) 0.6185(2) 0.46244(10) 0.0275(6) Uani 1 1 d . . . . .
H103 H 0.157801 0.570091 0.491282 0.033 Uiso 1 1 calc R U . . .
C104 C 0.13934(9) 0.7285(2) 0.46042(10) 0.0275(6) Uani 1 1 d . . . . .
H104 H 0.130351 0.754411 0.487550 0.033 Uiso 1 1 calc R U . . .
C105 C 0.13637(9) 0.8008(2) 0.41948(10) 0.0284(6) Uani 1 1 d . . . . .
H105 H 0.126305 0.876796 0.419046 0.034 Uiso 1 1 calc R U . . .
C106 C 0.14820(8) 0.7619(2) 0.37883(10) 0.0213(5) Uani 1 1 d . . . . .
H106 H 0.146205 0.811302 0.350520 0.026 Uiso 1 1 calc R U . . .


_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 N1 1.752(2) . ?
Ru1 N3 2.0133(18) . ?
Ru1 N4 2.0194(18) . ?
Ru1 O2 2.0239(15) . ?
Ru1 O3 2.0256(15) . ?
Ru1 N2 2.1325(19) . ?
N1 O1 1.145(3) . ?
N2 C21 1.346(3) . ?
N2 C25 1.348(3) . ?
O2 C1 1.319(3) . ?
N3 C7 1.362(3) . ?
N3 C8 1.423(3) . ?
N4 C14 1.360(3) . ?
N4 C13 1.427(3) . ?
O3 C20 1.316(3) . ?
C1 C2 1.418(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.368(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 C28 1.487(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.510(3) . ?
C7 O4 1.241(3) . ?
C8 C9 1.398(3) . ?
C8 C13 1.422(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C14 O5 1.241(3) . ?
C14 C15 1.508(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.424(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 C29 1.489(3) . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.366(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(3) . ?
C22 H22 0.9500 . ?
C23 N5 1.349(3) . ?
C23 C24 1.414(3) . ?
C24 C25 1.369(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N5 C26 1.451(3) . ?
N5 C27 1.462(3) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 F2 1.338(3) . ?
C28 F3 1.346(3) . ?
C28 F1 1.355(3) . ?
C29 F4 1.339(3) . ?
C29 F6 1.345(3) . ?
C29 F5 1.346(3) . ?
Ru2 N6 1.744(2) . ?
Ru2 N8 2.0128(18) . ?
Ru2 O7 2.0181(15) . ?
Ru2 O8 2.0196(15) . ?
Ru2 N9 2.0206(17) . ?
Ru2 N7 2.1326(18) . ?
N6 O6 1.149(3) . ?
N7 C54 1.348(3) . ?
N7 C50 1.350(3) . ?
O7 C30 1.319(3) . ?
N8 C36 1.363(3) . ?
N8 C37 1.423(3) . ?
N9 C43 1.366(3) . ?
N9 C42 1.418(3) . ?
O8 C49 1.320(3) . ?
C30 C35 1.418(3) . ?
C30 C31 1.418(3) . ?
C31 C32 1.375(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(3) . ?
C33 C57 1.490(3) . ?
C34 C35 1.404(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.518(3) . ?
C36 O9 1.242(3) . ?
C37 C38 1.399(3) . ?
C37 C42 1.424(3) . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.407(3) . ?
C41 H41 0.9500 . ?
C43 O10 1.239(3) . ?
C43 C44 1.508(3) . ?
C44 C45 1.404(3) . ?
C44 C49 1.422(3) . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(3) . ?
C46 C58 1.493(3) . ?
C47 C48 1.375(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.412(3) . ?
C48 H48 0.9500 . ?
C50 C51 1.368(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.409(3) . ?
C51 H51 0.9500 . ?
C52 N10 1.353(3) . ?
C52 C53 1.412(3) . ?
C53 C54 1.375(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
N10 C55 1.453(3) . ?
N10 C56 1.460(3) . ?
C55 H55 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 F8 1.340(3) . ?
C57 F9 1.348(3) . ?
C57 F7 1.350(3) . ?
C58 F12 1.339(3) . ?
C58 F11 1.341(3) . ?
C58 F10 1.342(3) . ?
P1 C77 1.790(2) . ?
P1 C59 1.796(2) . ?
P1 C65 1.804(2) . ?
P1 C71 1.808(2) . ?
C59 C60 1.398(3) . ?
C59 C64 1.401(3) . ?
C60 C61 1.386(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.390(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.398(3) . ?
C65 C66 1.402(3) . ?
C66 C67 1.384(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.380(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.393(3) . ?
C71 C72 1.396(3) . ?
C72 C73 1.385(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.380(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.388(3) . ?
C77 C78 1.397(3) . ?
C78 C79 1.386(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.380(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.378(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.395(3) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
P2 C95 1.789(2) . ?
P2 C83 1.791(2) . ?
P2 C101 1.800(2) . ?
P2 C89 1.801(2) . ?
C83 C88 1.392(3) . ?
C83 C84 1.406(3) . ?
C84 C85 1.379(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.385(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.381(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.387(3) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.394(3) . ?
C89 C94 1.398(3) . ?
C90 C91 1.385(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.389(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.388(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.380(3) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C100 1.392(3) . ?
C95 C96 1.393(3) . ?
C96 C97 1.387(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.379(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.378(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.390(3) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C106 1.397(3) . ?
C101 C102 1.397(3) . ?
C102 C103 1.387(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.380(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.392(3) . ?
C105 H105 0.9500 . ?
C106 H106 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
N1 Ru1 N3 96.30(8) . . ?
N1 Ru1 N4 94.02(8) . . ?
N3 Ru1 N4 82.42(7) . . ?
N1 Ru1 O2 92.76(8) . . ?
N3 Ru1 O2 95.60(7) . . ?
N4 Ru1 O2 173.11(7) . . ?
N1 Ru1 O3 94.29(8) . . ?
N3 Ru1 O3 169.36(7) . . ?
N4 Ru1 O3 95.87(7) . . ?
O2 Ru1 O3 84.86(6) . . ?
N1 Ru1 N2 176.57(8) . . ?
N3 Ru1 N2 85.65(7) . . ?
N4 Ru1 N2 89.03(7) . . ?
O2 Ru1 N2 84.23(7) . . ?
O3 Ru1 N2 83.82(7) . . ?
O1 N1 Ru1 174.9(2) . . ?
C21 N2 C25 116.1(2) . . ?
C21 N2 Ru1 119.10(15) . . ?
C25 N2 Ru1 124.66(15) . . ?
C1 O2 Ru1 122.22(14) . . ?
C7 N3 C8 121.22(18) . . ?
C7 N3 Ru1 122.74(15) . . ?
C8 N3 Ru1 112.26(14) . . ?
C14 N4 C13 122.59(18) . . ?
C14 N4 Ru1 122.73(14) . . ?
C13 N4 Ru1 112.36(14) . . ?
C20 O3 Ru1 121.14(13) . . ?
O2 C1 C2 115.7(2) . . ?
O2 C1 C6 126.3(2) . . ?
C2 C1 C6 118.0(2) . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 C28 120.0(2) . . ?
C3 C4 C28 120.7(2) . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C7 113.90(19) . . ?
C1 C6 C7 128.2(2) . . ?
O4 C7 N3 123.5(2) . . ?
O4 C7 C6 118.1(2) . . ?
N3 C7 C6 118.34(19) . . ?
C9 C8 C13 119.4(2) . . ?
C9 C8 N3 124.3(2) . . ?
C13 C8 N3 116.30(19) . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.1(2) . . ?
C12 C13 N4 125.7(2) . . ?
C8 C13 N4 115.02(19) . . ?
O5 C14 N4 124.2(2) . . ?
O5 C14 C15 117.7(2) . . ?
N4 C14 C15 117.97(19) . . ?
C16 C15 C20 118.6(2) . . ?
C16 C15 C14 113.81(19) . . ?
C20 C15 C14 127.5(2) . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 C29 119.2(2) . . ?
C18 C17 C29 121.6(2) . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 122.2(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
O3 C20 C19 116.3(2) . . ?
O3 C20 C15 125.9(2) . . ?
C19 C20 C15 117.8(2) . . ?
N2 C21 C22 124.2(2) . . ?
N2 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N5 C23 C22 121.5(2) . . ?
N5 C23 C24 123.1(2) . . ?
C22 C23 C24 115.3(2) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N2 C25 C24 123.8(2) . . ?
N2 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C23 N5 C26 121.2(2) . . ?
C23 N5 C27 120.2(2) . . ?
C26 N5 C27 118.6(2) . . ?
N5 C26 H26 109.5 . . ?
N5 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C27 H27 109.5 . . ?
N5 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
F2 C28 F3 107.9(2) . . ?
F2 C28 F1 104.5(2) . . ?
F3 C28 F1 104.8(2) . . ?
F2 C28 C4 113.4(2) . . ?
F3 C28 C4 112.8(2) . . ?
F1 C28 C4 112.8(2) . . ?
F4 C29 F6 106.55(19) . . ?
F4 C29 F5 105.5(2) . . ?
F6 C29 F5 105.3(2) . . ?
F4 C29 C17 112.94(19) . . ?
F6 C29 C17 112.4(2) . . ?
F5 C29 C17 113.5(2) . . ?
N6 Ru2 N8 95.04(8) . . ?
N6 Ru2 O7 92.13(8) . . ?
N8 Ru2 O7 95.88(7) . . ?
N6 Ru2 O8 96.51(8) . . ?
N8 Ru2 O8 168.43(7) . . ?
O7 Ru2 O8 84.46(6) . . ?
N6 Ru2 N9 93.88(8) . . ?
N8 Ru2 N9 82.90(7) . . ?
O7 Ru2 N9 173.95(7) . . ?
O8 Ru2 N9 95.55(6) . . ?
N6 Ru2 N7 176.82(8) . . ?
N8 Ru2 N7 85.24(7) . . ?
O7 Ru2 N7 84.69(7) . . ?
O8 Ru2 N7 83.27(6) . . ?
N9 Ru2 N7 89.29(7) . . ?
O6 N6 Ru2 177.27(19) . . ?
C54 N7 C50 116.08(19) . . ?
C54 N7 Ru2 125.03(15) . . ?
C50 N7 Ru2 118.88(14) . . ?
C30 O7 Ru2 122.21(14) . . ?
C36 N8 C37 121.78(19) . . ?
C36 N8 Ru2 123.49(15) . . ?
C37 N8 Ru2 111.77(13) . . ?
C43 N9 C42 122.35(18) . . ?
C43 N9 Ru2 122.55(14) . . ?
C42 N9 Ru2 111.86(13) . . ?
C49 O8 Ru2 122.20(13) . . ?
O7 C30 C35 126.5(2) . . ?
O7 C30 C31 114.8(2) . . ?
C35 C30 C31 118.8(2) . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.0(2) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 C57 120.3(2) . . ?
C32 C33 C57 119.8(2) . . ?
C33 C34 C35 122.8(2) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C30 117.5(2) . . ?
C34 C35 C36 113.8(2) . . ?
C30 C35 C36 128.7(2) . . ?
O9 C36 N8 123.5(2) . . ?
O9 C36 C35 118.0(2) . . ?
N8 C36 C35 118.5(2) . . ?
C38 C37 N8 124.6(2) . . ?
C38 C37 C42 119.1(2) . . ?
N8 C37 C42 116.29(19) . . ?
C39 C38 C37 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 120.5(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 N9 125.38(19) . . ?
C41 C42 C37 118.75(19) . . ?
N9 C42 C37 115.67(19) . . ?
O10 C43 N9 123.93(19) . . ?
O10 C43 C44 117.87(19) . . ?
N9 C43 C44 117.97(18) . . ?
C45 C44 C49 118.23(19) . . ?
C45 C44 C43 114.05(19) . . ?
C49 C44 C43 127.68(19) . . ?
C46 C45 C44 122.5(2) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C45 C46 C47 119.3(2) . . ?
C45 C46 C58 120.8(2) . . ?
C47 C46 C58 119.9(2) . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 122.3(2) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
O8 C49 C48 116.10(19) . . ?
O8 C49 C44 125.8(2) . . ?
C48 C49 C44 118.09(19) . . ?
N7 C50 C51 124.2(2) . . ?
N7 C50 H50 117.9 . . ?
C51 C50 H50 117.9 . . ?
C50 C51 C52 120.1(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
N10 C52 C51 121.2(2) . . ?
N10 C52 C53 123.2(2) . . ?
C51 C52 C53 115.6(2) . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
N7 C54 C53 123.7(2) . . ?
N7 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
C52 N10 C55 120.7(2) . . ?
C52 N10 C56 120.49(19) . . ?
C55 N10 C56 118.8(2) . . ?
N10 C55 H55 109.5 . . ?
N10 C55 H55A 109.5 . . ?
H55 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
H55 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N10 C56 H56 109.5 . . ?
N10 C56 H56A 109.5 . . ?
H56 C56 H56A 109.5 . . ?
N10 C56 H56B 109.5 . . ?
H56 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
F8 C57 F9 107.2(2) . . ?
F8 C57 F7 105.8(2) . . ?
F9 C57 F7 105.0(2) . . ?
F8 C57 C33 112.7(2) . . ?
F9 C57 C33 112.5(2) . . ?
F7 C57 C33 113.0(2) . . ?
F12 C58 F11 105.9(2) . . ?
F12 C58 F10 106.03(19) . . ?
F11 C58 F10 105.4(2) . . ?
F12 C58 C46 112.4(2) . . ?
F11 C58 C46 113.4(2) . . ?
F10 C58 C46 113.0(2) . . ?
C77 P1 C59 108.55(11) . . ?
C77 P1 C65 109.60(11) . . ?
C59 P1 C65 106.77(10) . . ?
C77 P1 C71 109.63(11) . . ?
C59 P1 C71 110.99(11) . . ?
C65 P1 C71 111.23(10) . . ?
C60 C59 C64 119.7(2) . . ?
C60 C59 P1 120.77(18) . . ?
C64 C59 P1 119.30(18) . . ?
C61 C60 C59 119.7(2) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C60 120.2(2) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.8(2) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 119.5(2) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C59 120.1(2) . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
C70 C65 C66 119.3(2) . . ?
C70 C65 P1 121.93(17) . . ?
C66 C65 P1 118.72(17) . . ?
C67 C66 C65 120.1(2) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.3(2) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C69 C68 C67 119.8(2) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 120.9(2) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C69 C70 C65 119.5(2) . . ?
C69 C70 H70 120.2 . . ?
C65 C70 H70 120.2 . . ?
C76 C71 C72 119.7(2) . . ?
C76 C71 P1 121.38(18) . . ?
C72 C71 P1 118.91(18) . . ?
C73 C72 C71 119.4(2) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C74 C73 C72 120.7(2) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 120.1(2) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 119.9(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.2(2) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C82 C77 C78 120.3(2) . . ?
C82 C77 P1 120.09(18) . . ?
C78 C77 P1 119.28(18) . . ?
C79 C78 C77 119.5(2) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C80 C79 C78 119.9(2) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C81 C80 C79 121.0(2) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C82 119.7(3) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 119.5(2) . . ?
C77 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C95 P2 C83 108.87(11) . . ?
C95 P2 C101 110.58(11) . . ?
C83 P2 C101 110.17(11) . . ?
C95 P2 C89 108.56(11) . . ?
C83 P2 C89 107.85(11) . . ?
C101 P2 C89 110.75(10) . . ?
C88 C83 C84 119.5(2) . . ?
C88 C83 P2 120.88(18) . . ?
C84 C83 P2 119.57(18) . . ?
C85 C84 C83 120.2(2) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 119.8(2) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C87 C86 C85 120.3(2) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 120.6(2) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
C87 C88 C83 119.5(2) . . ?
C87 C88 H88 120.2 . . ?
C83 C88 H88 120.3 . . ?
C90 C89 C94 119.5(2) . . ?
C90 C89 P2 120.61(17) . . ?
C94 C89 P2 119.75(18) . . ?
C91 C90 C89 119.8(2) . . ?
C91 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C90 C91 C92 120.4(2) . . ?
C90 C91 H91 119.8 . . ?
C92 C91 H91 119.8 . . ?
C93 C92 C91 120.0(2) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 119.9(2) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C93 C94 C89 120.4(2) . . ?
C93 C94 H94 119.8 . . ?
C89 C94 H94 119.8 . . ?
C100 C95 C96 120.2(2) . . ?
C100 C95 P2 119.93(18) . . ?
C96 C95 P2 119.58(18) . . ?
C97 C96 C95 119.4(2) . . ?
C97 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
C98 C97 C96 120.1(3) . . ?
C98 C97 H97 119.9 . . ?
C96 C97 H97 119.9 . . ?
C99 C98 C97 120.7(2) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C98 C99 C100 119.9(2) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C95 119.5(2) . . ?
C99 C100 H100 120.2 . . ?
C95 C100 H100 120.2 . . ?
C106 C101 C102 119.9(2) . . ?
C106 C101 P2 120.25(18) . . ?
C102 C101 P2 119.72(18) . . ?
C103 C102 C101 119.6(2) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C104 C103 C102 120.1(2) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.8(2) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C104 C105 C106 119.7(2) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C105 C106 C101 119.9(2) . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 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
Ru1 O2 C1 C2 -175.68(15) . . . . ?
Ru1 O2 C1 C6 6.4(3) . . . . ?
O2 C1 C2 C3 -178.3(2) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C4 C28 177.8(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C28 C4 C5 C6 -178.2(2) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 -178.5(2) . . . . ?
O2 C1 C6 C5 177.7(2) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
O2 C1 C6 C7 -3.8(4) . . . . ?
C2 C1 C6 C7 178.3(2) . . . . ?
C8 N3 C7 O4 5.4(3) . . . . ?
Ru1 N3 C7 O4 -151.03(17) . . . . ?
C8 N3 C7 C6 -171.83(18) . . . . ?
Ru1 N3 C7 C6 31.8(3) . . . . ?
C5 C6 C7 O4 -16.1(3) . . . . ?
C1 C6 C7 O4 165.3(2) . . . . ?
C5 C6 C7 N3 161.24(19) . . . . ?
C1 C6 C7 N3 -17.3(3) . . . . ?
C7 N3 C8 C9 29.4(3) . . . . ?
Ru1 N3 C8 C9 -171.96(18) . . . . ?
C7 N3 C8 C13 -152.3(2) . . . . ?
Ru1 N3 C8 C13 6.3(2) . . . . ?
C13 C8 C9 C10 2.5(3) . . . . ?
N3 C8 C9 C10 -179.3(2) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C8 1.3(3) . . . . ?
C11 C12 C13 N4 176.2(2) . . . . ?
C9 C8 C13 C12 -2.7(3) . . . . ?
N3 C8 C13 C12 178.89(19) . . . . ?
C9 C8 C13 N4 -178.1(2) . . . . ?
N3 C8 C13 N4 3.5(3) . . . . ?
C14 N4 C13 C12 10.3(3) . . . . ?
Ru1 N4 C13 C12 173.40(18) . . . . ?
C14 N4 C13 C8 -174.67(19) . . . . ?
Ru1 N4 C13 C8 -11.6(2) . . . . ?
C13 N4 C14 O5 9.1(3) . . . . ?
Ru1 N4 C14 O5 -152.22(17) . . . . ?
C13 N4 C14 C15 -166.11(19) . . . . ?
Ru1 N4 C14 C15 32.5(3) . . . . ?
O5 C14 C15 C16 -25.1(3) . . . . ?
N4 C14 C15 C16 150.5(2) . . . . ?
O5 C14 C15 C20 158.6(2) . . . . ?
N4 C14 C15 C20 -25.8(3) . . . . ?
C20 C15 C16 C17 1.0(3) . . . . ?
C14 C15 C16 C17 -175.6(2) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C15 C16 C17 C29 176.9(2) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C29 C17 C18 C19 -177.7(2) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
Ru1 O3 C20 C19 -159.94(15) . . . . ?
Ru1 O3 C20 C15 20.9(3) . . . . ?
C18 C19 C20 O3 179.3(2) . . . . ?
C18 C19 C20 C15 -1.5(3) . . . . ?
C16 C15 C20 O3 179.8(2) . . . . ?
C14 C15 C20 O3 -4.1(4) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C14 C15 C20 C19 176.7(2) . . . . ?
C25 N2 C21 C22 -2.2(4) . . . . ?
Ru1 N2 C21 C22 173.2(2) . . . . ?
N2 C21 C22 C23 1.4(4) . . . . ?
C21 C22 C23 N5 179.4(3) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
N5 C23 C24 C25 179.4(2) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C21 N2 C25 C24 0.8(3) . . . . ?
Ru1 N2 C25 C24 -174.24(17) . . . . ?
C23 C24 C25 N2 1.3(4) . . . . ?
C22 C23 N5 C26 -172.4(3) . . . . ?
C24 C23 N5 C26 6.1(4) . . . . ?
C22 C23 N5 C27 8.9(4) . . . . ?
C24 C23 N5 C27 -172.5(2) . . . . ?
C5 C4 C28 F2 -21.9(3) . . . . ?
C3 C4 C28 F2 159.9(2) . . . . ?
C5 C4 C28 F3 -145.0(2) . . . . ?
C3 C4 C28 F3 36.8(3) . . . . ?
C5 C4 C28 F1 96.6(3) . . . . ?
C3 C4 C28 F1 -81.6(3) . . . . ?
C16 C17 C29 F4 -36.6(3) . . . . ?
C18 C17 C29 F4 142.2(2) . . . . ?
C16 C17 C29 F6 -157.1(2) . . . . ?
C18 C17 C29 F6 21.6(3) . . . . ?
C16 C17 C29 F5 83.5(3) . . . . ?
C18 C17 C29 F5 -97.8(3) . . . . ?
Ru2 O7 C30 C35 2.4(3) . . . . ?
Ru2 O7 C30 C31 -178.97(15) . . . . ?
O7 C30 C31 C32 -177.9(2) . . . . ?
C35 C30 C31 C32 0.8(4) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C31 C32 C33 C57 177.4(2) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C57 C33 C34 C35 -177.6(2) . . . . ?
C33 C34 C35 C30 0.9(3) . . . . ?
C33 C34 C35 C36 -178.3(2) . . . . ?
O7 C30 C35 C34 177.6(2) . . . . ?
C31 C30 C35 C34 -1.0(3) . . . . ?
O7 C30 C35 C36 -3.5(4) . . . . ?
C31 C30 C35 C36 177.9(2) . . . . ?
C37 N8 C36 O9 4.4(4) . . . . ?
Ru2 N8 C36 O9 -154.51(19) . . . . ?
C37 N8 C36 C35 -174.75(19) . . . . ?
Ru2 N8 C36 C35 26.3(3) . . . . ?
C34 C35 C36 O9 -12.6(3) . . . . ?
C30 C35 C36 O9 168.4(2) . . . . ?
C34 C35 C36 N8 166.6(2) . . . . ?
C30 C35 C36 N8 -12.4(4) . . . . ?
C36 N8 C37 C38 27.6(3) . . . . ?
Ru2 N8 C37 C38 -171.23(19) . . . . ?
C36 N8 C37 C42 -154.6(2) . . . . ?
Ru2 N8 C37 C42 6.6(2) . . . . ?
N8 C37 C38 C39 -179.0(2) . . . . ?
C42 C37 C38 C39 3.2(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 C41 -1.8(4) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C40 C41 C42 N9 176.9(2) . . . . ?
C40 C41 C42 C37 2.2(3) . . . . ?
C43 N9 C42 C41 14.4(3) . . . . ?
Ru2 N9 C42 C41 174.48(18) . . . . ?
C43 N9 C42 C37 -170.76(19) . . . . ?
Ru2 N9 C42 C37 -10.7(2) . . . . ?
C38 C37 C42 C41 -4.1(3) . . . . ?
N8 C37 C42 C41 177.96(19) . . . . ?
C38 C37 C42 N9 -179.3(2) . . . . ?
N8 C37 C42 N9 2.7(3) . . . . ?
C42 N9 C43 O10 6.1(3) . . . . ?
Ru2 N9 C43 O10 -151.88(17) . . . . ?
C42 N9 C43 C44 -168.32(18) . . . . ?
Ru2 N9 C43 C44 33.7(2) . . . . ?
O10 C43 C44 C45 -20.2(3) . . . . ?
N9 C43 C44 C45 154.57(19) . . . . ?
O10 C43 C44 C49 162.3(2) . . . . ?
N9 C43 C44 C49 -23.0(3) . . . . ?
C49 C44 C45 C46 1.1(3) . . . . ?
C43 C44 C45 C46 -176.6(2) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
C44 C45 C46 C58 179.0(2) . . . . ?
C45 C46 C47 C48 -0.7(3) . . . . ?
C58 C46 C47 C48 -179.7(2) . . . . ?
C46 C47 C48 C49 0.2(4) . . . . ?
Ru2 O8 C49 C48 -164.23(15) . . . . ?
Ru2 O8 C49 C44 16.5(3) . . . . ?
C47 C48 C49 O8 -178.3(2) . . . . ?
C47 C48 C49 C44 1.0(3) . . . . ?
C45 C44 C49 O8 177.6(2) . . . . ?
C43 C44 C49 O8 -4.9(3) . . . . ?
C45 C44 C49 C48 -1.6(3) . . . . ?
C43 C44 C49 C48 175.8(2) . . . . ?
C54 N7 C50 C51 1.7(4) . . . . ?
Ru2 N7 C50 C51 -179.2(2) . . . . ?
N7 C50 C51 C52 0.6(4) . . . . ?
C50 C51 C52 N10 178.0(2) . . . . ?
C50 C51 C52 C53 -2.3(3) . . . . ?
N10 C52 C53 C54 -178.5(2) . . . . ?
C51 C52 C53 C54 1.8(3) . . . . ?
C50 N7 C54 C53 -2.2(3) . . . . ?
Ru2 N7 C54 C53 178.75(17) . . . . ?
C52 C53 C54 N7 0.4(3) . . . . ?
C51 C52 N10 C55 -175.4(2) . . . . ?
C53 C52 N10 C55 4.9(4) . . . . ?
C51 C52 N10 C56 4.8(3) . . . . ?
C53 C52 N10 C56 -174.8(2) . . . . ?
C34 C33 C57 F8 -151.1(2) . . . . ?
C32 C33 C57 F8 31.8(3) . . . . ?
C34 C33 C57 F9 -29.7(3) . . . . ?
C32 C33 C57 F9 153.1(2) . . . . ?
C34 C33 C57 F7 89.0(3) . . . . ?
C32 C33 C57 F7 -88.1(3) . . . . ?
C45 C46 C58 F12 -145.0(2) . . . . ?
C47 C46 C58 F12 34.0(3) . . . . ?
C45 C46 C58 F11 94.9(3) . . . . ?
C47 C46 C58 F11 -86.1(3) . . . . ?
C45 C46 C58 F10 -25.0(3) . . . . ?
C47 C46 C58 F10 154.0(2) . . . . ?
C77 P1 C59 C60 -5.3(2) . . . . ?
C65 P1 C59 C60 112.80(19) . . . . ?
C71 P1 C59 C60 -125.83(19) . . . . ?
C77 P1 C59 C64 -179.56(19) . . . . ?
C65 P1 C59 C64 -61.5(2) . . . . ?
C71 P1 C59 C64 59.9(2) . . . . ?
C64 C59 C60 C61 -0.7(4) . . . . ?
P1 C59 C60 C61 -174.92(19) . . . . ?
C59 C60 C61 C62 0.3(4) . . . . ?
C60 C61 C62 C63 -0.4(4) . . . . ?
C61 C62 C63 C64 0.8(4) . . . . ?
C62 C63 C64 C59 -1.2(4) . . . . ?
C60 C59 C64 C63 1.1(4) . . . . ?
P1 C59 C64 C63 175.43(19) . . . . ?
C77 P1 C65 C70 -75.7(2) . . . . ?
C59 P1 C65 C70 166.86(19) . . . . ?
C71 P1 C65 C70 45.6(2) . . . . ?
C77 P1 C65 C66 101.75(19) . . . . ?
C59 P1 C65 C66 -15.6(2) . . . . ?
C71 P1 C65 C66 -136.85(18) . . . . ?
C70 C65 C66 C67 -1.7(3) . . . . ?
P1 C65 C66 C67 -179.32(19) . . . . ?
C65 C66 C67 C68 -0.2(4) . . . . ?
C66 C67 C68 C69 2.0(4) . . . . ?
C67 C68 C69 C70 -2.0(4) . . . . ?
C68 C69 C70 C65 0.1(3) . . . . ?
C66 C65 C70 C69 1.8(3) . . . . ?
P1 C65 C70 C69 179.27(18) . . . . ?
C77 P1 C71 C76 -123.5(2) . . . . ?
C59 P1 C71 C76 -3.6(2) . . . . ?
C65 P1 C71 C76 115.2(2) . . . . ?
C77 P1 C71 C72 57.9(2) . . . . ?
C59 P1 C71 C72 177.83(18) . . . . ?
C65 P1 C71 C72 -63.5(2) . . . . ?
C76 C71 C72 C73 -2.1(4) . . . . ?
P1 C71 C72 C73 176.54(19) . . . . ?
C71 C72 C73 C74 1.6(4) . . . . ?
C72 C73 C74 C75 0.0(4) . . . . ?
C73 C74 C75 C76 -1.0(5) . . . . ?
C74 C75 C76 C71 0.5(4) . . . . ?
C72 C71 C76 C75 1.1(4) . . . . ?
P1 C71 C76 C75 -177.5(2) . . . . ?
C59 P1 C77 C82 103.6(2) . . . . ?
C65 P1 C77 C82 -12.6(2) . . . . ?
C71 P1 C77 C82 -135.0(2) . . . . ?
C59 P1 C77 C78 -70.0(2) . . . . ?
C65 P1 C77 C78 173.78(18) . . . . ?
C71 P1 C77 C78 51.4(2) . . . . ?
C82 C77 C78 C79 -0.9(4) . . . . ?
P1 C77 C78 C79 172.65(18) . . . . ?
C77 C78 C79 C80 0.4(4) . . . . ?
C78 C79 C80 C81 0.5(4) . . . . ?
C79 C80 C81 C82 -0.8(5) . . . . ?
C78 C77 C82 C81 0.6(4) . . . . ?
P1 C77 C82 C81 -172.9(2) . . . . ?
C80 C81 C82 C77 0.3(4) . . . . ?
C95 P2 C83 C88 -5.9(2) . . . . ?
C101 P2 C83 C88 115.5(2) . . . . ?
C89 P2 C83 C88 -123.5(2) . . . . ?
C95 P2 C83 C84 172.51(18) . . . . ?
C101 P2 C83 C84 -66.1(2) . . . . ?
C89 P2 C83 C84 54.9(2) . . . . ?
C88 C83 C84 C85 -1.0(4) . . . . ?
P2 C83 C84 C85 -179.48(19) . . . . ?
C83 C84 C85 C86 0.5(4) . . . . ?
C84 C85 C86 C87 0.0(4) . . . . ?
C85 C86 C87 C88 -0.1(4) . . . . ?
C86 C87 C88 C83 -0.4(4) . . . . ?
C84 C83 C88 C87 1.0(4) . . . . ?
P2 C83 C88 C87 179.4(2) . . . . ?
C95 P2 C89 C90 76.4(2) . . . . ?
C83 P2 C89 C90 -165.82(18) . . . . ?
C101 P2 C89 C90 -45.2(2) . . . . ?
C95 P2 C89 C94 -99.2(2) . . . . ?
C83 P2 C89 C94 18.6(2) . . . . ?
C101 P2 C89 C94 139.19(18) . . . . ?
C94 C89 C90 C91 -1.5(3) . . . . ?
P2 C89 C90 C91 -177.16(18) . . . . ?
C89 C90 C91 C92 0.2(4) . . . . ?
C90 C91 C92 C93 1.4(4) . . . . ?
C91 C92 C93 C94 -1.7(4) . . . . ?
C92 C93 C94 C89 0.4(4) . . . . ?
C90 C89 C94 C93 1.2(3) . . . . ?
P2 C89 C94 C93 176.89(19) . . . . ?
C83 P2 C95 C100 79.7(2) . . . . ?
C101 P2 C95 C100 -41.4(2) . . . . ?
C89 P2 C95 C100 -163.13(19) . . . . ?
C83 P2 C95 C96 -94.6(2) . . . . ?
C101 P2 C95 C96 144.3(2) . . . . ?
C89 P2 C95 C96 22.6(3) . . . . ?
C100 C95 C96 C97 -0.5(4) . . . . ?
P2 C95 C96 C97 173.8(2) . . . . ?
C95 C96 C97 C98 -0.1(5) . . . . ?
C96 C97 C98 C99 0.6(5) . . . . ?
C97 C98 C99 C100 -0.6(4) . . . . ?
C98 C99 C100 C95 0.0(4) . . . . ?
C96 C95 C100 C99 0.6(4) . . . . ?
P2 C95 C100 C99 -173.72(18) . . . . ?
C95 P2 C101 C106 130.58(19) . . . . ?
C83 P2 C101 C106 10.2(2) . . . . ?
C89 P2 C101 C106 -109.0(2) . . . . ?
C95 P2 C101 C102 -53.5(2) . . . . ?
C83 P2 C101 C102 -173.87(18) . . . . ?
C89 P2 C101 C102 66.9(2) . . . . ?
C106 C101 C102 C103 2.8(4) . . . . ?
P2 C101 C102 C103 -173.16(19) . . . . ?
C101 C102 C103 C104 -1.0(4) . . . . ?
C102 C103 C104 C105 -1.4(4) . . . . ?
C103 C104 C105 C106 1.9(4) . . . . ?
C104 C105 C106 C101 -0.1(4) . . . . ?
C102 C101 C106 C105 -2.3(4) . . . . ?
P2 C101 C106 C105 173.64(19) . . . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.070


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methyl t-butyl 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_eNSeP
_database_code_depnum_ccdc_archive 'CCDC 1946039'
loop_
_audit_author_name
_audit_author_address
'Yuichiro Mutoh'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H40 F6 N5 O4 P Ru Se'
_chemical_formula_weight         1135.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   27.010(3)
_cell_length_b                   11.9912(12)
_cell_length_c                   29.145(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9439.7(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9679

_cell_measurement_theta_min      2.27

_cell_measurement_theta_max      27.19


_exptl_crystal_description       platelet

_exptl_crystal_colour            brown

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.215
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.821

_exptl_absorpt_correction_T_max  0.931

_exptl_absorpt_process_details   'SADABS 2016/2'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            102211
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.397
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21565
_reflns_number_gt                19579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+5.8595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.472(9)
_chemical_absolute_configuration ?

_refine_ls_number_reflns         21565
_refine_ls_number_parameters     1284
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.56722(2) -0.01829(3) 0.53261(2) 0.01343(8) Uani 1 1 d . . . . .
N1 N 0.59671(13) -0.1445(3) 0.52295(12) 0.0168(8) Uani 1 1 d . . . . .
Se1 Se 0.63319(2) -0.25525(5) 0.51484(2) 0.02997(14) Uani 1 1 d . . . . .
N2 N 0.53808(14) 0.1484(3) 0.54395(13) 0.0166(8) Uani 1 1 d . . . . .
O1 O 0.62499(11) 0.0658(3) 0.50580(12) 0.0199(7) Uani 1 1 d . . . . .
N3 N 0.52624(14) -0.0171(3) 0.47550(13) 0.0156(8) Uani 1 1 d . . . . .
N4 N 0.50529(14) -0.0843(3) 0.56035(13) 0.0149(8) Uani 1 1 d . . . . .
O2 O 0.60057(12) 0.0109(3) 0.59328(11) 0.0168(7) Uani 1 1 d . . . . .
C1 C 0.62376(17) 0.1070(4) 0.46368(17) 0.0182(10) Uani 1 1 d . . . . .
C2 C 0.66857(19) 0.1561(4) 0.44845(18) 0.0245(11) Uani 1 1 d . . . . .
H2 H 0.696660 0.153368 0.468029 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6730(2) 0.2071(4) 0.40702(19) 0.0256(11) Uani 1 1 d . . . . .
H3 H 0.703730 0.238318 0.397742 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6315(2) 0.2129(4) 0.37812(17) 0.0233(11) Uani 1 1 d . . . . .
C5 C 0.58757(18) 0.1643(4) 0.39169(16) 0.0194(10) Uani 1 1 d . . . . .
H5 H 0.559829 0.168009 0.371716 0.023 Uiso 1 1 calc R U . . .
C6 C 0.58249(18) 0.1096(4) 0.43387(16) 0.0183(10) Uani 1 1 d . . . . .
C7 C 0.53156(18) 0.0602(4) 0.44137(16) 0.0172(9) Uani 1 1 d . . . . .
O3 O 0.49752(13) 0.0895(3) 0.41566(12) 0.0243(8) Uani 1 1 d . . . . .
C8 C 0.48152(17) -0.0780(4) 0.48083(17) 0.0169(9) Uani 1 1 d . . . . .
C9 C 0.44935(19) -0.1044(4) 0.44511(18) 0.0238(11) Uani 1 1 d . . . . .
H9 H 0.457361 -0.082021 0.414735 0.029 Uiso 1 1 calc R U . . .
C10 C 0.40591(19) -0.1627(4) 0.45300(18) 0.0254(11) Uani 1 1 d . . . . .
H10 H 0.384281 -0.179754 0.428264 0.031 Uiso 1 1 calc R U . . .
C11 C 0.39414(19) -0.1963(4) 0.49749(18) 0.0236(11) Uani 1 1 d . . . . .
H11 H 0.364058 -0.234901 0.503188 0.028 Uiso 1 1 calc R U . . .
C12 C 0.42653(16) -0.1731(4) 0.53382(19) 0.0200(9) Uani 1 1 d . . . . .
H12 H 0.418410 -0.196824 0.564006 0.024 Uiso 1 1 calc R U . . .
C13 C 0.47042(16) -0.1158(4) 0.52602(16) 0.0159(9) Uani 1 1 d . . . . .
C14 C 0.50382(16) -0.1255(4) 0.60395(16) 0.0153(9) Uani 1 1 d . . . . .
O4 O 0.47611(12) -0.2021(3) 0.61611(11) 0.0211(7) Uani 1 1 d . . . . .
C15 C 0.53514(16) -0.0708(3) 0.63999(15) 0.0145(9) Uani 1 1 d . . . . .
C16 C 0.51812(18) -0.0853(4) 0.68525(17) 0.0184(10) Uani 1 1 d . . . . .
H16 H 0.489082 -0.128381 0.690156 0.022 Uiso 1 1 calc R U . . .
C17 C 0.54175(19) -0.0397(4) 0.72282(17) 0.0204(10) Uani 1 1 d . . . . .
C18 C 0.5849(2) 0.0236(4) 0.71565(18) 0.0237(11) Uani 1 1 d . . . . .
H18 H 0.601849 0.054622 0.741226 0.028 Uiso 1 1 calc R U . . .
C19 C 0.60297(19) 0.0411(4) 0.67215(17) 0.0194(10) Uani 1 1 d . . . . .
H19 H 0.631795 0.085387 0.667956 0.023 Uiso 1 1 calc R U . . .
C20 C 0.57880(17) -0.0065(4) 0.63311(17) 0.0162(9) Uani 1 1 d . . . . .
C21 C 0.56892(19) 0.2277(5) 0.5591(2) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.602210 0.206608 0.564983 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5565(2) 0.3362(4) 0.5667(2) 0.0285(12) Uani 1 1 d . . . . .
H22 H 0.580331 0.387150 0.578266 0.034 Uiso 1 1 calc R U . . .
C23 C 0.50834(19) 0.3717(4) 0.55733(18) 0.0200(10) Uani 1 1 d . . . . .
C24 C 0.47479(19) 0.2901(4) 0.54063(19) 0.0253(12) Uani 1 1 d . . . . .
H24 H 0.441512 0.309167 0.533570 0.030 Uiso 1 1 calc R U . . .
C25 C 0.49170(17) 0.1824(4) 0.53489(18) 0.0197(9) Uani 1 1 d . . . . .
H25 H 0.468930 0.128424 0.523734 0.024 Uiso 1 1 calc R U . . .
N5 N 0.49461(18) 0.4803(4) 0.56508(19) 0.0320(11) Uani 1 1 d . . . . .
C26 C 0.4440(2) 0.5146(5) 0.5592(3) 0.055(2) Uani 1 1 d . . . . .
H26 H 0.422625 0.469714 0.579122 0.082 Uiso 1 1 calc R U . . .
H26A H 0.434210 0.503935 0.527146 0.082 Uiso 1 1 calc R U . . .
H26B H 0.440746 0.593535 0.567387 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5306(2) 0.5605(5) 0.5787(3) 0.0413(16) Uani 1 1 d . . . . .
H27 H 0.515052 0.634116 0.580845 0.062 Uiso 1 1 calc R U . . .
H27A H 0.557308 0.562782 0.555944 0.062 Uiso 1 1 calc R U . . .
H27B H 0.544247 0.539677 0.608652 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6339(2) 0.2797(5) 0.3347(2) 0.0309(13) Uani 1 1 d . . . . .
F1 F 0.63078(15) 0.3900(3) 0.34180(12) 0.0437(9) Uani 1 1 d . . . . .
F2 F 0.59744(14) 0.2556(3) 0.30538(12) 0.0398(9) Uani 1 1 d . . . . .
F3 F 0.67715(14) 0.2639(3) 0.31228(14) 0.0469(10) Uani 1 1 d . . . . .
C29 C 0.5221(2) -0.0546(5) 0.7701(2) 0.0299(12) Uani 1 1 d . . . . .
F4 F 0.47462(14) -0.0839(4) 0.77090(12) 0.0539(11) Uani 1 1 d . . . . .
F5 F 0.54659(17) -0.1315(3) 0.79410(11) 0.0559(11) Uani 1 1 d . . . . .
F6 F 0.52508(14) 0.0396(3) 0.79492(11) 0.0398(9) Uani 1 1 d . . . . .
Ru2 Ru 0.69173(2) 0.52393(3) 0.62796(2) 0.01397(8) Uani 1 1 d . . . . .
N6 N 0.66111(14) 0.6487(3) 0.63753(13) 0.0168(8) Uani 1 1 d . . . . .
Se2 Se 0.62250(2) 0.75607(4) 0.64501(2) 0.02967(14) Uani 1 1 d . . . . .
N7 N 0.72095(15) 0.3577(3) 0.61584(14) 0.0173(8) Uani 1 1 d . . . . .
O5 O 0.65918(13) 0.4967(3) 0.56630(12) 0.0190(7) Uani 1 1 d . . . . .
N8 N 0.75407(14) 0.5907(3) 0.60206(13) 0.0155(8) Uani 1 1 d . . . . .
N9 N 0.73161(15) 0.5234(3) 0.68617(14) 0.0169(8) Uani 1 1 d . . . . .
O6 O 0.63358(12) 0.4394(3) 0.65353(12) 0.0191(7) Uani 1 1 d . . . . .
C30 C 0.68288(17) 0.5128(4) 0.52727(17) 0.0163(9) Uani 1 1 d . . . . .
C31 C 0.66033(19) 0.4668(4) 0.48782(17) 0.0201(10) Uani 1 1 d . . . . .
H31 H 0.629889 0.427897 0.491009 0.024 Uiso 1 1 calc R U . . .
C32 C 0.68119(19) 0.4768(4) 0.44485(17) 0.0191(10) Uani 1 1 d . . . . .
H32 H 0.665511 0.444349 0.418902 0.023 Uiso 1 1 calc R U . . .
C33 C 0.72584(18) 0.5354(4) 0.43985(16) 0.0190(10) Uani 1 1 d . . . . .
C34 C 0.74706(18) 0.5849(4) 0.47755(17) 0.0187(10) Uani 1 1 d . . . . .
H34 H 0.776490 0.627217 0.473594 0.022 Uiso 1 1 calc R U . . .
C35 C 0.72664(17) 0.5752(4) 0.52197(15) 0.0160(9) Uani 1 1 d . . . . .
C36 C 0.75678(16) 0.6326(4) 0.55869(17) 0.0160(9) Uani 1 1 d . . . . .
O7 O 0.78421(13) 0.7092(3) 0.54684(12) 0.0232(7) Uani 1 1 d . . . . .
C37 C 0.78780(17) 0.6227(4) 0.63687(16) 0.0188(10) Uani 1 1 d . . . . .
C38 C 0.83179(17) 0.6819(4) 0.63009(18) 0.0215(10) Uani 1 1 d . . . . .
H38 H 0.840021 0.707586 0.600204 0.026 Uiso 1 1 calc R U . . .
C39 C 0.8634(2) 0.7037(5) 0.66612(19) 0.0273(12) Uani 1 1 d . . . . .
H39 H 0.893632 0.741871 0.660802 0.033 Uiso 1 1 calc R U . . .
C40 C 0.8511(2) 0.6701(5) 0.70971(19) 0.0298(12) Uani 1 1 d . . . . .
H40 H 0.872374 0.688325 0.734563 0.036 Uiso 1 1 calc R U . . .
C41 C 0.80835(19) 0.6103(5) 0.71797(18) 0.0265(11) Uani 1 1 d . . . . .
H41 H 0.800678 0.586558 0.748239 0.032 Uiso 1 1 calc R U . . .
C42 C 0.77617(18) 0.5846(4) 0.68158(16) 0.0190(10) Uani 1 1 d . . . . .
C43 C 0.72383(19) 0.4507(4) 0.72134(17) 0.0217(10) Uani 1 1 d . . . . .
O8 O 0.75643(14) 0.4243(3) 0.74899(13) 0.0315(9) Uani 1 1 d . . . . .
C44 C 0.67279(19) 0.4008(4) 0.72727(16) 0.0197(10) Uani 1 1 d . . . . .
C45 C 0.6649(2) 0.3508(4) 0.76995(17) 0.0250(11) Uani 1 1 d . . . . .
H45 H 0.691363 0.349755 0.791419 0.030 Uiso 1 1 calc R U . . .
C46 C 0.6207(2) 0.3031(5) 0.78225(18) 0.0273(12) Uani 1 1 d . . . . .
C47 C 0.5811(2) 0.3030(4) 0.75162(19) 0.0284(12) Uani 1 1 d . . . . .
H47 H 0.550295 0.270562 0.759896 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5875(2) 0.3508(4) 0.70915(18) 0.0254(11) Uani 1 1 d . . . . .
H48 H 0.560531 0.350493 0.688261 0.030 Uiso 1 1 calc R U . . .
C49 C 0.63259(18) 0.4005(4) 0.69523(17) 0.0189(10) Uani 1 1 d . . . . .
C50 C 0.68980(18) 0.2786(5) 0.6010(2) 0.0269(12) Uani 1 1 d . . . . .
H50 H 0.656357 0.299358 0.595622 0.032 Uiso 1 1 calc R U . . .
C51 C 0.7028(2) 0.1698(4) 0.5931(2) 0.0257(11) Uani 1 1 d . . . . .
H51 H 0.678858 0.118023 0.582279 0.031 Uiso 1 1 calc R U . . .
C52 C 0.75153(19) 0.1354(4) 0.60099(17) 0.0208(10) Uani 1 1 d . . . . .
C53 C 0.78418(18) 0.2169(4) 0.61689(17) 0.0212(10) Uani 1 1 d . . . . .
H53 H 0.817770 0.198386 0.622852 0.025 Uiso 1 1 calc R U . . .
C54 C 0.76754(17) 0.3249(4) 0.62396(18) 0.0196(10) Uani 1 1 d . . . . .
H54 H 0.790418 0.378498 0.635180 0.023 Uiso 1 1 calc R U . . .
N10 N 0.76520(18) 0.0284(3) 0.59318(17) 0.0277(10) Uani 1 1 d . . . . .
C55 C 0.8162(2) -0.0049(5) 0.5961(2) 0.0368(14) Uani 1 1 d . . . . .
H55 H 0.836505 0.045125 0.577266 0.055 Uiso 1 1 calc R U . . .
H55A H 0.819732 -0.081527 0.584889 0.055 Uiso 1 1 calc R U . . .
H55B H 0.827225 -0.000887 0.628087 0.055 Uiso 1 1 calc R U . . .
C56 C 0.7276(2) -0.0541(5) 0.5807(3) 0.0378(15) Uani 1 1 d . . . . .
H56 H 0.701787 -0.055832 0.604260 0.057 Uiso 1 1 calc R U . . .
H56A H 0.743042 -0.127876 0.578284 0.057 Uiso 1 1 calc R U . . .
H56B H 0.712907 -0.033886 0.551087 0.057 Uiso 1 1 calc R U . . .
C57 C 0.75067(19) 0.5450(4) 0.39398(18) 0.0230(11) Uani 1 1 d . . . . .
F7 F 0.73571(15) 0.4653(3) 0.36499(12) 0.0483(10) Uani 1 1 d . . . . .
F8 F 0.79963(11) 0.5362(3) 0.39700(11) 0.0372(8) Uani 1 1 d . . . . .
F9 F 0.74187(14) 0.6418(3) 0.37280(12) 0.0450(9) Uani 1 1 d . . . . .
C58 C 0.6154(3) 0.2463(5) 0.8278(2) 0.0432(18) Uani 1 1 d . . . . .
F10 F 0.64607(17) 0.2888(4) 0.85994(12) 0.0615(13) Uani 1 1 d . . . . .
F11 F 0.56950(17) 0.2497(4) 0.84382(15) 0.0599(13) Uani 1 1 d . . . . .
F12 F 0.62718(18) 0.1376(3) 0.82571(14) 0.0608(13) Uani 1 1 d . . . . .
P1 P 0.36349(4) 0.37015(10) 0.40834(4) 0.0159(2) Uani 1 1 d . . . . .
C59 C 0.35057(17) 0.2669(4) 0.45140(17) 0.0169(10) Uani 1 1 d . . . . .
C60 C 0.38352(19) 0.1807(5) 0.4613(2) 0.0287(12) Uani 1 1 d . . . . .
H60 H 0.414318 0.176674 0.445656 0.034 Uiso 1 1 calc R U . . .
C61 C 0.37158(19) 0.1010(4) 0.4939(2) 0.0251(11) Uani 1 1 d . . . . .
H61 H 0.394267 0.042582 0.500406 0.030 Uiso 1 1 calc R U . . .
C62 C 0.32708(19) 0.1058(4) 0.51688(17) 0.0228(10) Uani 1 1 d . . . . .
H62 H 0.319750 0.053096 0.540249 0.027 Uiso 1 1 calc R U . . .
C63 C 0.2933(2) 0.1873(5) 0.50581(18) 0.0274(12) Uani 1 1 d . . . . .
H63 H 0.262029 0.188461 0.520651 0.033 Uiso 1 1 calc R U . . .
C64 C 0.3044(2) 0.2674(5) 0.4735(2) 0.0257(11) Uani 1 1 d . . . . .
H64 H 0.280645 0.323014 0.466073 0.031 Uiso 1 1 calc R U . . .
C65 C 0.42448(17) 0.4290(4) 0.41520(18) 0.0205(10) Uani 1 1 d . . . . .
C66 C 0.46596(19) 0.3607(5) 0.4122(2) 0.0291(12) Uani 1 1 d . . . . .
H66 H 0.462236 0.284066 0.404686 0.035 Uiso 1 1 calc R U . . .
C67 C 0.5122(2) 0.4038(5) 0.4199(2) 0.0340(14) Uani 1 1 d . . . . .
H67 H 0.540307 0.356239 0.418487 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5185(2) 0.5150(5) 0.4298(3) 0.0432(17) Uani 1 1 d . . . . .
H68 H 0.550681 0.544018 0.435336 0.052 Uiso 1 1 calc R U . . .
C69 C 0.4778(2) 0.5843(5) 0.4317(3) 0.061(2) Uani 1 1 d . . . . .
H69 H 0.481981 0.661660 0.437526 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4310(2) 0.5412(5) 0.4252(3) 0.0458(18) Uani 1 1 d . . . . .
H70 H 0.403004 0.588756 0.427526 0.055 Uiso 1 1 calc R U . . .
C71 C 0.35769(19) 0.3076(4) 0.35276(17) 0.0209(10) Uani 1 1 d . . . . .
C72 C 0.36988(19) 0.3704(4) 0.31423(18) 0.0236(11) Uani 1 1 d . . . . .
H72 H 0.385105 0.441366 0.317668 0.028 Uiso 1 1 calc R U . . .
C73 C 0.3597(2) 0.3290(4) 0.27072(18) 0.0299(12) Uani 1 1 d . . . . .
H73 H 0.367918 0.371526 0.244294 0.036 Uiso 1 1 calc R U . . .
C74 C 0.3376(3) 0.2261(6) 0.2660(2) 0.0500(19) Uani 1 1 d . . . . .
H74 H 0.329901 0.198534 0.236305 0.060 Uiso 1 1 calc R U . . .
C75 C 0.3264(3) 0.1618(6) 0.3047(2) 0.059(2) Uani 1 1 d . . . . .
H75 H 0.312138 0.090002 0.301161 0.071 Uiso 1 1 calc R U . . .
C76 C 0.3362(2) 0.2028(5) 0.3483(2) 0.0363(15) Uani 1 1 d . . . . .
H76 H 0.328367 0.159801 0.374717 0.044 Uiso 1 1 calc R U . . .
C77 C 0.31670(18) 0.4764(4) 0.41309(17) 0.0188(10) Uani 1 1 d . . . . .
C78 C 0.28162(19) 0.4909(4) 0.37873(19) 0.0233(10) Uani 1 1 d . . . . .
H78 H 0.283709 0.448870 0.351160 0.028 Uiso 1 1 calc R U . . .
C79 C 0.2437(2) 0.5666(5) 0.3849(2) 0.0352(14) Uani 1 1 d . . . . .
H79 H 0.219802 0.577128 0.361416 0.042 Uiso 1 1 calc R U . . .
C80 C 0.2405(2) 0.6269(5) 0.4249(2) 0.0347(14) Uani 1 1 d . . . . .
H80 H 0.214016 0.678085 0.428950 0.042 Uiso 1 1 calc R U . . .
C81 C 0.2751(2) 0.6140(5) 0.4590(2) 0.0317(13) Uani 1 1 d . . . . .
H81 H 0.272872 0.657276 0.486256 0.038 Uiso 1 1 calc R U . . .
C82 C 0.3131(2) 0.5380(4) 0.45366(19) 0.0252(11) Uani 1 1 d . . . . .
H82 H 0.336720 0.527721 0.477444 0.030 Uiso 1 1 calc R U . . .
P2 P 0.89264(4) 0.14515(10) 0.74994(4) 0.0141(2) Uani 1 1 d . . . . .
C83 C 0.90742(17) 0.2453(4) 0.70619(17) 0.0148(9) Uani 1 1 d . . . . .
C84 C 0.9530(2) 0.2407(4) 0.6839(2) 0.0265(12) Uani 1 1 d . . . . .
H84 H 0.975835 0.183318 0.691456 0.032 Uiso 1 1 calc R U . . .
C85 C 0.9653(2) 0.3190(5) 0.6510(2) 0.0308(12) Uani 1 1 d . . . . .
H85 H 0.996441 0.315358 0.635903 0.037 Uiso 1 1 calc R U . . .
C86 C 0.93208(19) 0.4025(4) 0.64023(17) 0.0235(10) Uani 1 1 d . . . . .
H86 H 0.939865 0.454648 0.616783 0.028 Uiso 1 1 calc R U . . .
C87 C 0.8878(2) 0.4106(5) 0.66323(19) 0.0269(12) Uani 1 1 d . . . . .
H87 H 0.865680 0.469954 0.656445 0.032 Uiso 1 1 calc R U . . .
C88 C 0.87519(18) 0.3319(4) 0.69647(19) 0.0239(11) Uani 1 1 d . . . . .
H88 H 0.844603 0.337706 0.712395 0.029 Uiso 1 1 calc R U . . .
C89 C 0.83140(17) 0.0884(4) 0.74107(16) 0.0176(9) Uani 1 1 d . . . . .
C90 C 0.79050(19) 0.1587(4) 0.7449(2) 0.0269(11) Uani 1 1 d . . . . .
H90 H 0.794269 0.233436 0.755179 0.032 Uiso 1 1 calc R U . . .
C91 C 0.7438(2) 0.1168(5) 0.7334(2) 0.0321(13) Uani 1 1 d . . . . .
H91 H 0.715639 0.164019 0.735318 0.039 Uiso 1 1 calc R U . . .
C92 C 0.7382(2) 0.0085(5) 0.7195(2) 0.0318(13) Uani 1 1 d . . . . .
H92 H 0.706406 -0.018245 0.711083 0.038 Uiso 1 1 calc R U . . .
C93 C 0.7785(2) -0.0621(5) 0.7176(2) 0.0301(12) Uani 1 1 d . . . . .
H93 H 0.774152 -0.137549 0.708606 0.036 Uiso 1 1 calc R U . . .
C94 C 0.82539(19) -0.0231(4) 0.72894(18) 0.0243(11) Uani 1 1 d . . . . .
H94 H 0.853050 -0.072020 0.728391 0.029 Uiso 1 1 calc R U . . .
C95 C 0.89617(18) 0.2143(4) 0.80445(16) 0.0174(10) Uani 1 1 d . . . . .
C96 C 0.9258(2) 0.3084(5) 0.80942(18) 0.0298(12) Uani 1 1 d . . . . .
H96 H 0.942155 0.339643 0.783554 0.036 Uiso 1 1 calc R U . . .
C97 C 0.9314(2) 0.3562(5) 0.85240(19) 0.0345(14) Uani 1 1 d . . . . .
H97 H 0.951861 0.419995 0.856114 0.041 Uiso 1 1 calc R U . . .
C98 C 0.9076(2) 0.3117(5) 0.88934(18) 0.0318(13) Uani 1 1 d . . . . .
H98 H 0.911429 0.345618 0.918592 0.038 Uiso 1 1 calc R U . . .
C99 C 0.87815(19) 0.2187(4) 0.88508(17) 0.0244(11) Uani 1 1 d . . . . .
H99 H 0.862128 0.188181 0.911233 0.029 Uiso 1 1 calc R U . . .
C100 C 0.87193(18) 0.1693(4) 0.84179(17) 0.0218(10) Uani 1 1 d . . . . .
H100 H 0.851310 0.105670 0.838254 0.026 Uiso 1 1 calc R U . . .
C101 C 0.93773(17) 0.0358(4) 0.74743(16) 0.0160(9) Uani 1 1 d . . . . .
C102 C 0.96612(18) 0.0095(4) 0.78552(18) 0.0233(10) Uani 1 1 d . . . . .
H102 H 0.961478 0.048802 0.813501 0.028 Uiso 1 1 calc R U . . .
C103 C 1.0016(2) -0.0749(5) 0.7826(2) 0.0312(13) Uani 1 1 d . . . . .
H103 H 1.020978 -0.093137 0.808745 0.037 Uiso 1 1 calc R U . . .
C104 C 1.0085(2) -0.1318(5) 0.7421(2) 0.0325(13) Uani 1 1 d . . . . .
H104 H 1.033186 -0.188095 0.740317 0.039 Uiso 1 1 calc R U . . .
C105 C 0.9800(2) -0.1079(4) 0.7042(2) 0.0266(12) Uani 1 1 d . . . . .
H105 H 0.984496 -0.148526 0.676568 0.032 Uiso 1 1 calc R U . . .
C106 C 0.94464(19) -0.0242(4) 0.70665(17) 0.0219(10) Uani 1 1 d . . . . .
H106 H 0.924990 -0.007442 0.680514 0.026 Uiso 1 1 calc R U . . .


_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 N1 1.734(4) . ?
Ru1 N3 1.999(4) . ?
Ru1 O2 2.015(3) . ?
Ru1 O1 2.015(3) . ?
Ru1 N4 2.020(4) . ?
Ru1 N2 2.173(4) . ?
N1 Se1 1.670(4) . ?
N2 C21 1.339(6) . ?
N2 C25 1.344(6) . ?
O1 C1 1.324(6) . ?
N3 C7 1.367(6) . ?
N3 C8 1.421(6) . ?
N4 C14 1.364(6) . ?
N4 C13 1.425(6) . ?
O2 C20 1.318(6) . ?
C1 C6 1.414(7) . ?
C1 C2 1.418(7) . ?
C2 C3 1.358(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 C28 1.500(8) . ?
C5 C6 1.400(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.514(7) . ?
C7 O3 1.237(6) . ?
C8 C9 1.392(7) . ?
C8 C13 1.425(7) . ?
C9 C10 1.385(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C14 O4 1.237(5) . ?
C14 C15 1.499(6) . ?
C15 C16 1.407(7) . ?
C15 C20 1.423(6) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(7) . ?
C17 C29 1.488(8) . ?
C18 C19 1.374(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.431(7) . ?
C19 H19 0.9500 . ?
C21 C22 1.361(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(7) . ?
C22 H22 0.9500 . ?
C23 N5 1.373(6) . ?
C23 C24 1.420(7) . ?
C24 C25 1.380(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N5 C27 1.424(7) . ?
N5 C26 1.437(8) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 F2 1.335(7) . ?
C28 F1 1.341(7) . ?
C28 F3 1.352(7) . ?
C29 F4 1.328(7) . ?
C29 F5 1.333(7) . ?
C29 F6 1.344(6) . ?
Ru2 N6 1.732(4) . ?
Ru2 N9 2.010(4) . ?
Ru2 N8 2.012(4) . ?
Ru2 O6 2.013(3) . ?
Ru2 O5 2.027(3) . ?
Ru2 N7 2.173(4) . ?
N6 Se2 1.671(4) . ?
N7 C50 1.339(7) . ?
N7 C54 1.340(6) . ?
O5 C30 1.319(6) . ?
N8 C36 1.362(6) . ?
N8 C37 1.417(6) . ?
N9 C43 1.362(7) . ?
N9 C42 1.416(6) . ?
O6 C49 1.302(6) . ?
C30 C35 1.407(6) . ?
C30 C31 1.413(7) . ?
C31 C32 1.379(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(7) . ?
C33 C57 1.500(7) . ?
C34 C35 1.412(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.511(6) . ?
C36 O7 1.230(6) . ?
C37 C38 1.398(7) . ?
C37 C42 1.416(7) . ?
C38 C39 1.378(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(7) . ?
C41 H41 0.9500 . ?
C43 O8 1.235(6) . ?
C43 C44 1.513(7) . ?
C44 C45 1.397(7) . ?
C44 C49 1.432(7) . ?
C45 C46 1.372(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(8) . ?
C46 C58 1.497(8) . ?
C47 C48 1.375(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.415(7) . ?
C48 H48 0.9500 . ?
C50 C51 1.371(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(7) . ?
C51 H51 0.9500 . ?
C52 N10 1.354(6) . ?
C52 C53 1.396(7) . ?
C53 C54 1.386(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
N10 C55 1.437(7) . ?
N10 C56 1.463(7) . ?
C55 H55 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 F8 1.330(6) . ?
C57 F9 1.336(6) . ?
C57 F7 1.338(6) . ?
C58 F11 1.326(9) . ?
C58 F12 1.343(8) . ?
C58 F10 1.351(7) . ?
P1 C71 1.792(5) . ?
P1 C59 1.798(5) . ?
P1 C77 1.800(5) . ?
P1 C65 1.803(5) . ?
C59 C60 1.394(7) . ?
C59 C64 1.404(7) . ?
C60 C61 1.385(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.375(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.388(7) . ?
C65 C66 1.390(7) . ?
C66 C67 1.371(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.375(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.390(7) . ?
C71 C72 1.392(7) . ?
C72 C73 1.390(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.399(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.389(7) . ?
C77 C82 1.397(7) . ?
C78 C79 1.380(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.374(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.374(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.382(7) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
P2 C101 1.791(5) . ?
P2 C95 1.795(5) . ?
P2 C83 1.796(5) . ?
P2 C89 1.807(5) . ?
C83 C88 1.385(7) . ?
C83 C84 1.392(7) . ?
C84 C85 1.383(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.381(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.375(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.395(7) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C94 1.393(7) . ?
C89 C90 1.394(7) . ?
C90 C91 1.398(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.369(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.379(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.390(7) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C100 1.380(7) . ?
C95 C96 1.392(7) . ?
C96 C97 1.385(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.363(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.376(7) . ?
C98 H98 0.9500 . ?
C99 C100 1.404(7) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.386(7) . ?
C101 C106 1.402(7) . ?
C102 C103 1.396(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.377(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(7) . ?
C105 H105 0.9500 . ?
C106 H106 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
N1 Ru1 N3 97.22(16) . . ?
N1 Ru1 O2 95.10(15) . . ?
N3 Ru1 O2 167.66(14) . . ?
N1 Ru1 O1 91.04(16) . . ?
N3 Ru1 O1 95.87(15) . . ?
O2 Ru1 O1 84.66(14) . . ?
N1 Ru1 N4 95.93(17) . . ?
N3 Ru1 N4 82.98(16) . . ?
O2 Ru1 N4 94.99(15) . . ?
O1 Ru1 N4 173.02(15) . . ?
N1 Ru1 N2 173.79(16) . . ?
N3 Ru1 N2 85.38(15) . . ?
O2 Ru1 N2 82.44(14) . . ?
O1 Ru1 N2 83.07(14) . . ?
N4 Ru1 N2 89.98(15) . . ?
Se1 N1 Ru1 171.2(3) . . ?
C21 N2 C25 115.4(4) . . ?
C21 N2 Ru1 118.6(3) . . ?
C25 N2 Ru1 125.9(3) . . ?
C1 O1 Ru1 121.8(3) . . ?
C7 N3 C8 121.2(4) . . ?
C7 N3 Ru1 123.6(3) . . ?
C8 N3 Ru1 112.1(3) . . ?
C14 N4 C13 122.6(4) . . ?
C14 N4 Ru1 122.6(3) . . ?
C13 N4 Ru1 111.7(3) . . ?
C20 O2 Ru1 123.1(3) . . ?
O1 C1 C6 126.8(4) . . ?
O1 C1 C2 115.1(4) . . ?
C6 C1 C2 118.1(5) . . ?
C3 C2 C1 122.7(5) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 C28 120.3(5) . . ?
C3 C4 C28 119.9(5) . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 C7 113.5(4) . . ?
C1 C6 C7 128.2(4) . . ?
O3 C7 N3 123.7(4) . . ?
O3 C7 C6 118.4(4) . . ?
N3 C7 C6 117.8(4) . . ?
C9 C8 N3 124.5(5) . . ?
C9 C8 C13 119.2(4) . . ?
N3 C8 C13 116.3(4) . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 119.2(4) . . ?
C12 C13 N4 125.5(4) . . ?
C8 C13 N4 115.2(4) . . ?
O4 C14 N4 123.6(4) . . ?
O4 C14 C15 117.7(4) . . ?
N4 C14 C15 118.6(4) . . ?
C16 C15 C20 118.0(4) . . ?
C16 C15 C14 114.7(4) . . ?
C20 C15 C14 127.3(4) . . ?
C17 C16 C15 122.9(5) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 118.6(5) . . ?
C16 C17 C29 121.4(5) . . ?
C18 C17 C29 119.9(5) . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
O2 C20 C15 125.4(4) . . ?
O2 C20 C19 115.7(4) . . ?
C15 C20 C19 118.8(4) . . ?
N2 C21 C22 125.4(5) . . ?
N2 C21 H21 117.3 . . ?
C22 C21 H21 117.3 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N5 C23 C22 120.6(5) . . ?
N5 C23 C24 122.5(5) . . ?
C22 C23 C24 116.8(5) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
N2 C25 C24 124.7(4) . . ?
N2 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
C23 N5 C27 120.1(5) . . ?
C23 N5 C26 120.6(5) . . ?
C27 N5 C26 119.3(5) . . ?
N5 C26 H26 109.5 . . ?
N5 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C27 H27 109.5 . . ?
N5 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
F2 C28 F1 105.5(5) . . ?
F2 C28 F3 107.4(5) . . ?
F1 C28 F3 105.5(5) . . ?
F2 C28 C4 113.1(5) . . ?
F1 C28 C4 113.2(5) . . ?
F3 C28 C4 111.7(5) . . ?
F4 C29 F5 106.8(5) . . ?
F4 C29 F6 105.7(5) . . ?
F5 C29 F6 105.6(5) . . ?
F4 C29 C17 113.1(5) . . ?
F5 C29 C17 113.0(5) . . ?
F6 C29 C17 112.0(5) . . ?
N6 Ru2 N9 97.04(17) . . ?
N6 Ru2 N8 96.67(17) . . ?
N9 Ru2 N8 82.49(16) . . ?
N6 Ru2 O6 90.19(16) . . ?
N9 Ru2 O6 95.97(15) . . ?
N8 Ru2 O6 173.10(14) . . ?
N6 Ru2 O5 94.30(16) . . ?
N9 Ru2 O5 168.63(14) . . ?
N8 Ru2 O5 95.42(15) . . ?
O6 Ru2 O5 84.76(14) . . ?
N6 Ru2 N7 172.78(17) . . ?
N9 Ru2 N7 86.54(15) . . ?
N8 Ru2 N7 90.00(15) . . ?
O6 Ru2 N7 83.19(14) . . ?
O5 Ru2 N7 82.27(14) . . ?
Se2 N6 Ru2 169.9(3) . . ?
C50 N7 C54 116.0(4) . . ?
C50 N7 Ru2 118.3(3) . . ?
C54 N7 Ru2 125.6(3) . . ?
C30 O5 Ru2 122.0(3) . . ?
C36 N8 C37 122.0(4) . . ?
C36 N8 Ru2 122.7(3) . . ?
C37 N8 Ru2 112.2(3) . . ?
C43 N9 C42 122.3(4) . . ?
C43 N9 Ru2 123.7(3) . . ?
C42 N9 Ru2 112.0(3) . . ?
C49 O6 Ru2 122.8(3) . . ?
O5 C30 C35 125.4(4) . . ?
O5 C30 C31 115.8(4) . . ?
C35 C30 C31 118.7(4) . . ?
C32 C31 C30 121.9(5) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.3(5) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 C57 119.5(5) . . ?
C32 C33 C57 121.0(4) . . ?
C33 C34 C35 122.3(5) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C30 C35 C34 118.2(4) . . ?
C30 C35 C36 128.1(4) . . ?
C34 C35 C36 113.7(4) . . ?
O7 C36 N8 124.7(4) . . ?
O7 C36 C35 117.8(4) . . ?
N8 C36 C35 117.4(4) . . ?
C38 C37 C42 118.8(4) . . ?
C38 C37 N8 125.7(4) . . ?
C42 C37 N8 115.4(4) . . ?
C39 C38 C37 120.9(5) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 N9 124.6(4) . . ?
C41 C42 C37 119.1(4) . . ?
N9 C42 C37 116.3(4) . . ?
O8 C43 N9 123.0(5) . . ?
O8 C43 C44 118.3(5) . . ?
N9 C43 C44 118.7(4) . . ?
C45 C44 C49 117.6(5) . . ?
C45 C44 C43 114.2(4) . . ?
C49 C44 C43 128.1(4) . . ?
C46 C45 C44 123.0(5) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C47 120.0(5) . . ?
C45 C46 C58 120.3(5) . . ?
C47 C46 C58 119.6(5) . . ?
C48 C47 C46 118.7(5) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 122.8(5) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
O6 C49 C48 115.9(4) . . ?
O6 C49 C44 126.3(4) . . ?
C48 C49 C44 117.8(5) . . ?
N7 C50 C51 124.6(5) . . ?
N7 C50 H50 117.7 . . ?
C51 C50 H50 117.7 . . ?
C50 C51 C52 119.6(5) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
N10 C52 C53 123.2(5) . . ?
N10 C52 C51 120.6(5) . . ?
C53 C52 C51 116.3(4) . . ?
C54 C53 C52 119.9(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
N7 C54 C53 123.6(5) . . ?
N7 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C52 N10 C55 121.0(5) . . ?
C52 N10 C56 119.6(5) . . ?
C55 N10 C56 119.5(4) . . ?
N10 C55 H55 109.5 . . ?
N10 C55 H55A 109.5 . . ?
H55 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
H55 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N10 C56 H56 109.5 . . ?
N10 C56 H56A 109.5 . . ?
H56 C56 H56A 109.5 . . ?
N10 C56 H56B 109.5 . . ?
H56 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
F8 C57 F9 106.0(4) . . ?
F8 C57 F7 106.6(4) . . ?
F9 C57 F7 105.9(5) . . ?
F8 C57 C33 112.3(4) . . ?
F9 C57 C33 113.5(4) . . ?
F7 C57 C33 111.9(4) . . ?
F11 C58 F12 105.5(5) . . ?
F11 C58 F10 108.5(6) . . ?
F12 C58 F10 104.6(6) . . ?
F11 C58 C46 112.9(6) . . ?
F12 C58 C46 112.3(6) . . ?
F10 C58 C46 112.6(5) . . ?
C71 P1 C59 109.0(2) . . ?
C71 P1 C77 107.7(2) . . ?
C59 P1 C77 107.3(2) . . ?
C71 P1 C65 110.1(2) . . ?
C59 P1 C65 111.7(2) . . ?
C77 P1 C65 110.8(2) . . ?
C60 C59 C64 118.4(5) . . ?
C60 C59 P1 122.1(4) . . ?
C64 C59 P1 119.3(4) . . ?
C61 C60 C59 120.3(5) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C63 C62 C61 119.6(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.8(5) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C59 120.2(5) . . ?
C63 C64 H64 119.9 . . ?
C59 C64 H64 119.9 . . ?
C70 C65 C66 118.8(5) . . ?
C70 C65 P1 121.3(4) . . ?
C66 C65 P1 119.9(4) . . ?
C67 C66 C65 120.1(5) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 120.8(5) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C67 C68 C69 119.6(5) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 120.0(6) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C65 120.6(5) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
C76 C71 C72 120.9(5) . . ?
C76 C71 P1 120.0(4) . . ?
C72 C71 P1 118.8(4) . . ?
C73 C72 C71 119.7(5) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C72 119.8(5) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.4(5) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C76 C75 C74 120.2(6) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C71 119.0(5) . . ?
C75 C76 H76 120.5 . . ?
C71 C76 H76 120.5 . . ?
C78 C77 C82 119.8(5) . . ?
C78 C77 P1 120.8(4) . . ?
C82 C77 P1 119.2(4) . . ?
C79 C78 C77 119.6(5) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C80 C79 C78 120.3(6) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 120.8(5) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C80 C81 C82 119.8(5) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C81 C82 C77 119.7(5) . . ?
C81 C82 H82 120.1 . . ?
C77 C82 H82 120.1 . . ?
C101 P2 C95 109.8(2) . . ?
C101 P2 C83 108.0(2) . . ?
C95 P2 C83 107.9(2) . . ?
C101 P2 C89 109.9(2) . . ?
C95 P2 C89 110.4(2) . . ?
C83 P2 C89 110.7(2) . . ?
C88 C83 C84 119.3(4) . . ?
C88 C83 P2 120.4(4) . . ?
C84 C83 P2 120.1(4) . . ?
C85 C84 C83 120.6(5) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C86 C85 C84 119.6(5) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C87 C86 C85 120.4(5) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C86 C87 C88 120.2(5) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C83 C88 C87 119.7(5) . . ?
C83 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C94 C89 C90 120.6(5) . . ?
C94 C89 P2 120.3(4) . . ?
C90 C89 P2 119.1(4) . . ?
C89 C90 C91 118.6(5) . . ?
C89 C90 H90 120.7 . . ?
C91 C90 H90 120.7 . . ?
C92 C91 C90 120.7(5) . . ?
C92 C91 H91 119.6 . . ?
C90 C91 H91 119.6 . . ?
C91 C92 C93 120.5(5) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C92 C93 C94 120.2(5) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C93 C94 C89 119.3(5) . . ?
C93 C94 H94 120.4 . . ?
C89 C94 H94 120.4 . . ?
C100 C95 C96 120.6(4) . . ?
C100 C95 P2 119.5(4) . . ?
C96 C95 P2 119.8(4) . . ?
C97 C96 C95 119.5(5) . . ?
C97 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
C98 C97 C96 120.1(5) . . ?
C98 C97 H97 119.9 . . ?
C96 C97 H97 119.9 . . ?
C97 C98 C99 121.2(5) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 H98 119.4 . . ?
C98 C99 C100 119.5(5) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C95 C100 C99 119.1(5) . . ?
C95 C100 H100 120.4 . . ?
C99 C100 H100 120.4 . . ?
C102 C101 C106 119.3(4) . . ?
C102 C101 P2 120.7(4) . . ?
C106 C101 P2 120.1(4) . . ?
C101 C102 C103 119.7(5) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 120.3(5) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C103 C104 C105 120.5(5) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C104 C105 C106 119.7(5) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C105 C106 C101 120.4(5) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 C6 7.0(6) . . . . ?
Ru1 O1 C1 C2 -175.2(3) . . . . ?
O1 C1 C2 C3 -176.7(5) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C2 C3 C4 C28 173.1(5) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C28 C4 C5 C6 -174.2(5) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C4 C5 C6 C7 -178.7(4) . . . . ?
O1 C1 C6 C5 175.4(4) . . . . ?
C2 C1 C6 C5 -2.3(7) . . . . ?
O1 C1 C6 C7 -4.5(8) . . . . ?
C2 C1 C6 C7 177.8(5) . . . . ?
C8 N3 C7 O3 6.5(7) . . . . ?
Ru1 N3 C7 O3 -151.8(4) . . . . ?
C8 N3 C7 C6 -171.6(4) . . . . ?
Ru1 N3 C7 C6 30.1(6) . . . . ?
C5 C6 C7 O3 -14.0(6) . . . . ?
C1 C6 C7 O3 165.9(5) . . . . ?
C5 C6 C7 N3 164.2(4) . . . . ?
C1 C6 C7 N3 -15.9(7) . . . . ?
C7 N3 C8 C9 28.9(7) . . . . ?
Ru1 N3 C8 C9 -170.5(4) . . . . ?
C7 N3 C8 C13 -152.6(4) . . . . ?
Ru1 N3 C8 C13 7.9(5) . . . . ?
N3 C8 C9 C10 -178.9(5) . . . . ?
C13 C8 C9 C10 2.6(7) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C8 1.7(6) . . . . ?
C11 C12 C13 N4 177.7(4) . . . . ?
C9 C8 C13 C12 -3.3(6) . . . . ?
N3 C8 C13 C12 178.1(4) . . . . ?
C9 C8 C13 N4 -179.7(4) . . . . ?
N3 C8 C13 N4 1.8(6) . . . . ?
C14 N4 C13 C12 12.7(7) . . . . ?
Ru1 N4 C13 C12 173.4(3) . . . . ?
C14 N4 C13 C8 -171.2(4) . . . . ?
Ru1 N4 C13 C8 -10.5(5) . . . . ?
C13 N4 C14 O4 8.4(7) . . . . ?
Ru1 N4 C14 O4 -150.2(4) . . . . ?
C13 N4 C14 C15 -167.7(4) . . . . ?
Ru1 N4 C14 C15 33.6(5) . . . . ?
O4 C14 C15 C16 -20.7(6) . . . . ?
N4 C14 C15 C16 155.7(4) . . . . ?
O4 C14 C15 C20 160.1(4) . . . . ?
N4 C14 C15 C20 -23.5(6) . . . . ?
C20 C15 C16 C17 0.3(7) . . . . ?
C14 C15 C16 C17 -179.0(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C15 C16 C17 C29 178.6(5) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C29 C17 C18 C19 -178.1(5) . . . . ?
C17 C18 C19 C20 -1.3(8) . . . . ?
Ru1 O2 C20 C15 15.6(6) . . . . ?
Ru1 O2 C20 C19 -166.6(3) . . . . ?
C16 C15 C20 O2 177.1(4) . . . . ?
C14 C15 C20 O2 -3.7(7) . . . . ?
C16 C15 C20 C19 -0.6(6) . . . . ?
C14 C15 C20 C19 178.5(4) . . . . ?
C18 C19 C20 O2 -176.8(4) . . . . ?
C18 C19 C20 C15 1.2(7) . . . . ?
C25 N2 C21 C22 1.7(9) . . . . ?
Ru1 N2 C21 C22 178.3(5) . . . . ?
N2 C21 C22 C23 -1.7(10) . . . . ?
C21 C22 C23 N5 179.4(6) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
N5 C23 C24 C25 -178.5(5) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C21 N2 C25 C24 -0.7(8) . . . . ?
Ru1 N2 C25 C24 -177.1(4) . . . . ?
C23 C24 C25 N2 -0.1(8) . . . . ?
C22 C23 N5 C27 5.9(9) . . . . ?
C24 C23 N5 C27 -175.5(6) . . . . ?
C22 C23 N5 C26 -174.6(6) . . . . ?
C24 C23 N5 C26 4.0(9) . . . . ?
C5 C4 C28 F2 -21.2(7) . . . . ?
C3 C4 C28 F2 164.0(5) . . . . ?
C5 C4 C28 F1 98.7(6) . . . . ?
C3 C4 C28 F1 -76.2(7) . . . . ?
C5 C4 C28 F3 -142.4(5) . . . . ?
C3 C4 C28 F3 42.7(7) . . . . ?
C16 C17 C29 F4 -19.1(7) . . . . ?
C18 C17 C29 F4 159.9(5) . . . . ?
C16 C17 C29 F5 102.3(6) . . . . ?
C18 C17 C29 F5 -78.7(6) . . . . ?
C16 C17 C29 F6 -138.5(5) . . . . ?
C18 C17 C29 F6 40.5(7) . . . . ?
N9 Ru2 N6 Se2 -127.4(14) . . . . ?
N8 Ru2 N6 Se2 149.4(14) . . . . ?
O6 Ru2 N6 Se2 -31.3(14) . . . . ?
O5 Ru2 N6 Se2 53.4(14) . . . . ?
Ru2 O5 C30 C35 -17.1(6) . . . . ?
Ru2 O5 C30 C31 165.9(3) . . . . ?
O5 C30 C31 C32 -179.6(4) . . . . ?
C35 C30 C31 C32 3.2(7) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
C31 C32 C33 C34 -2.2(7) . . . . ?
C31 C32 C33 C57 177.9(4) . . . . ?
C32 C33 C34 C35 2.8(7) . . . . ?
C57 C33 C34 C35 -177.3(4) . . . . ?
O5 C30 C35 C34 -179.5(4) . . . . ?
C31 C30 C35 C34 -2.6(6) . . . . ?
O5 C30 C35 C36 2.5(7) . . . . ?
C31 C30 C35 C36 179.4(4) . . . . ?
C33 C34 C35 C30 -0.4(7) . . . . ?
C33 C34 C35 C36 177.9(4) . . . . ?
C37 N8 C36 O7 -8.4(7) . . . . ?
Ru2 N8 C36 O7 150.1(4) . . . . ?
C37 N8 C36 C35 167.0(4) . . . . ?
Ru2 N8 C36 C35 -34.6(5) . . . . ?
C30 C35 C36 O7 -158.2(4) . . . . ?
C34 C35 C36 O7 23.7(6) . . . . ?
C30 C35 C36 N8 26.1(7) . . . . ?
C34 C35 C36 N8 -151.9(4) . . . . ?
C36 N8 C37 C38 -12.3(7) . . . . ?
Ru2 N8 C37 C38 -172.8(4) . . . . ?
C36 N8 C37 C42 171.4(4) . . . . ?
Ru2 N8 C37 C42 11.0(5) . . . . ?
C42 C37 C38 C39 -0.3(7) . . . . ?
N8 C37 C38 C39 -176.4(5) . . . . ?
C37 C38 C39 C40 -2.1(8) . . . . ?
C38 C39 C40 C41 2.8(9) . . . . ?
C39 C40 C41 C42 -1.1(9) . . . . ?
C40 C41 C42 N9 179.7(5) . . . . ?
C40 C41 C42 C37 -1.3(8) . . . . ?
C43 N9 C42 C41 -24.1(7) . . . . ?
Ru2 N9 C42 C41 171.7(4) . . . . ?
C43 N9 C42 C37 156.8(4) . . . . ?
Ru2 N9 C42 C37 -7.4(5) . . . . ?
C38 C37 C42 C41 1.9(7) . . . . ?
N8 C37 C42 C41 178.5(4) . . . . ?
C38 C37 C42 N9 -178.9(4) . . . . ?
N8 C37 C42 N9 -2.4(6) . . . . ?
C42 N9 C43 O8 -7.5(7) . . . . ?
Ru2 N9 C43 O8 154.9(4) . . . . ?
C42 N9 C43 C44 171.8(4) . . . . ?
Ru2 N9 C43 C44 -25.8(6) . . . . ?
O8 C43 C44 C45 14.7(7) . . . . ?
N9 C43 C44 C45 -164.6(4) . . . . ?
O8 C43 C44 C49 -166.3(5) . . . . ?
N9 C43 C44 C49 14.4(7) . . . . ?
C49 C44 C45 C46 -0.6(7) . . . . ?
C43 C44 C45 C46 178.5(5) . . . . ?
C44 C45 C46 C47 0.0(8) . . . . ?
C44 C45 C46 C58 177.3(5) . . . . ?
C45 C46 C47 C48 0.4(8) . . . . ?
C58 C46 C47 C48 -176.9(5) . . . . ?
C46 C47 C48 C49 -0.2(8) . . . . ?
Ru2 O6 C49 C48 175.1(3) . . . . ?
Ru2 O6 C49 C44 -6.7(6) . . . . ?
C47 C48 C49 O6 178.0(5) . . . . ?
C47 C48 C49 C44 -0.4(7) . . . . ?
C45 C44 C49 O6 -177.4(4) . . . . ?
C43 C44 C49 O6 3.6(8) . . . . ?
C45 C44 C49 C48 0.7(7) . . . . ?
C43 C44 C49 C48 -178.3(5) . . . . ?
C54 N7 C50 C51 -1.3(9) . . . . ?
Ru2 N7 C50 C51 -178.3(5) . . . . ?
N7 C50 C51 C52 0.6(9) . . . . ?
C50 C51 C52 N10 -179.7(5) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
N10 C52 C53 C54 179.8(5) . . . . ?
C51 C52 C53 C54 0.0(7) . . . . ?
C50 N7 C54 C53 1.4(8) . . . . ?
Ru2 N7 C54 C53 178.1(4) . . . . ?
C52 C53 C54 N7 -0.8(8) . . . . ?
C53 C52 N10 C55 -7.0(8) . . . . ?
C51 C52 N10 C55 172.8(5) . . . . ?
C53 C52 N10 C56 174.3(5) . . . . ?
C51 C52 N10 C56 -6.0(8) . . . . ?
C34 C33 C57 F8 39.5(6) . . . . ?
C32 C33 C57 F8 -140.6(5) . . . . ?
C34 C33 C57 F9 -80.7(6) . . . . ?
C32 C33 C57 F9 99.1(6) . . . . ?
C34 C33 C57 F7 159.4(5) . . . . ?
C32 C33 C57 F7 -20.7(7) . . . . ?
C45 C46 C58 F11 151.3(5) . . . . ?
C47 C46 C58 F11 -31.5(8) . . . . ?
C45 C46 C58 F12 -89.7(7) . . . . ?
C47 C46 C58 F12 87.6(7) . . . . ?
C45 C46 C58 F10 28.0(9) . . . . ?
C47 C46 C58 F10 -154.7(6) . . . . ?
C71 P1 C59 C60 72.6(5) . . . . ?
C77 P1 C59 C60 -171.0(4) . . . . ?
C65 P1 C59 C60 -49.4(5) . . . . ?
C71 P1 C59 C64 -102.5(5) . . . . ?
C77 P1 C59 C64 13.9(5) . . . . ?
C65 P1 C59 C64 135.6(4) . . . . ?
C64 C59 C60 C61 -3.1(8) . . . . ?
P1 C59 C60 C61 -178.2(4) . . . . ?
C59 C60 C61 C62 0.0(9) . . . . ?
C60 C61 C62 C63 3.1(8) . . . . ?
C61 C62 C63 C64 -3.0(8) . . . . ?
C62 C63 C64 C59 -0.2(9) . . . . ?
C60 C59 C64 C63 3.3(8) . . . . ?
P1 C59 C64 C63 178.5(4) . . . . ?
C71 P1 C65 C70 122.2(5) . . . . ?
C59 P1 C65 C70 -116.5(5) . . . . ?
C77 P1 C65 C70 3.1(6) . . . . ?
C71 P1 C65 C66 -60.1(5) . . . . ?
C59 P1 C65 C66 61.1(5) . . . . ?
C77 P1 C65 C66 -179.3(4) . . . . ?
C70 C65 C66 C67 1.4(9) . . . . ?
P1 C65 C66 C67 -176.3(5) . . . . ?
C65 C66 C67 C68 -1.4(10) . . . . ?
C66 C67 C68 C69 -0.3(11) . . . . ?
C67 C68 C69 C70 2.1(13) . . . . ?
C68 C69 C70 C65 -2.1(13) . . . . ?
C66 C65 C70 C69 0.3(11) . . . . ?
P1 C65 C70 C69 178.0(6) . . . . ?
C59 P1 C71 C76 12.0(5) . . . . ?
C77 P1 C71 C76 -104.2(5) . . . . ?
C65 P1 C71 C76 134.8(5) . . . . ?
C59 P1 C71 C72 -175.1(4) . . . . ?
C77 P1 C71 C72 68.8(5) . . . . ?
C65 P1 C71 C72 -52.2(5) . . . . ?
C76 C71 C72 C73 1.2(8) . . . . ?
P1 C71 C72 C73 -171.7(4) . . . . ?
C71 C72 C73 C74 0.0(9) . . . . ?
C72 C73 C74 C75 -1.5(11) . . . . ?
C73 C74 C75 C76 1.9(13) . . . . ?
C74 C75 C76 C71 -0.7(12) . . . . ?
C72 C71 C76 C75 -0.8(10) . . . . ?
P1 C71 C76 C75 172.0(6) . . . . ?
C71 P1 C77 C78 5.5(5) . . . . ?
C59 P1 C77 C78 -111.8(4) . . . . ?
C65 P1 C77 C78 126.0(4) . . . . ?
C71 P1 C77 C82 179.7(4) . . . . ?
C59 P1 C77 C82 62.5(4) . . . . ?
C65 P1 C77 C82 -59.7(5) . . . . ?
C82 C77 C78 C79 0.5(8) . . . . ?
P1 C77 C78 C79 174.7(4) . . . . ?
C77 C78 C79 C80 -0.4(9) . . . . ?
C78 C79 C80 C81 0.9(9) . . . . ?
C79 C80 C81 C82 -1.3(9) . . . . ?
C80 C81 C82 C77 1.3(9) . . . . ?
C78 C77 C82 C81 -0.9(8) . . . . ?
P1 C77 C82 C81 -175.2(4) . . . . ?
C101 P2 C83 C88 171.9(4) . . . . ?
C95 P2 C83 C88 -69.4(5) . . . . ?
C89 P2 C83 C88 51.5(5) . . . . ?
C101 P2 C83 C84 -12.4(5) . . . . ?
C95 P2 C83 C84 106.2(4) . . . . ?
C89 P2 C83 C84 -132.9(4) . . . . ?
C88 C83 C84 C85 -2.7(8) . . . . ?
P2 C83 C84 C85 -178.4(4) . . . . ?
C83 C84 C85 C86 0.1(9) . . . . ?
C84 C85 C86 C87 2.5(8) . . . . ?
C85 C86 C87 C88 -2.5(8) . . . . ?
C84 C83 C88 C87 2.7(8) . . . . ?
P2 C83 C88 C87 178.4(4) . . . . ?
C86 C87 C88 C83 -0.2(8) . . . . ?
C101 P2 C89 C94 -6.7(5) . . . . ?
C95 P2 C89 C94 -128.0(4) . . . . ?
C83 P2 C89 C94 112.5(4) . . . . ?
C101 P2 C89 C90 175.5(4) . . . . ?
C95 P2 C89 C90 54.2(5) . . . . ?
C83 P2 C89 C90 -65.2(5) . . . . ?
C94 C89 C90 C91 -4.2(8) . . . . ?
P2 C89 C90 C91 173.5(4) . . . . ?
C89 C90 C91 C92 1.2(9) . . . . ?
C90 C91 C92 C93 1.6(9) . . . . ?
C91 C92 C93 C94 -1.4(9) . . . . ?
C92 C93 C94 C89 -1.5(8) . . . . ?
C90 C89 C94 C93 4.4(8) . . . . ?
P2 C89 C94 C93 -173.4(4) . . . . ?
C101 P2 C95 C100 -83.1(4) . . . . ?
C83 P2 C95 C100 159.4(4) . . . . ?
C89 P2 C95 C100 38.3(5) . . . . ?
C101 P2 C95 C96 92.7(5) . . . . ?
C83 P2 C95 C96 -24.8(5) . . . . ?
C89 P2 C95 C96 -146.0(4) . . . . ?
C100 C95 C96 C97 0.7(9) . . . . ?
P2 C95 C96 C97 -175.0(5) . . . . ?
C95 C96 C97 C98 -0.6(10) . . . . ?
C96 C97 C98 C99 0.6(10) . . . . ?
C97 C98 C99 C100 -0.8(9) . . . . ?
C96 C95 C100 C99 -0.9(8) . . . . ?
P2 C95 C100 C99 174.9(4) . . . . ?
C98 C99 C100 C95 0.9(8) . . . . ?
C95 P2 C101 C102 5.1(5) . . . . ?
C83 P2 C101 C102 122.5(4) . . . . ?
C89 P2 C101 C102 -116.6(4) . . . . ?
C95 P2 C101 C106 -174.9(4) . . . . ?
C83 P2 C101 C106 -57.4(4) . . . . ?
C89 P2 C101 C106 63.5(4) . . . . ?
C106 C101 C102 C103 0.9(8) . . . . ?
P2 C101 C102 C103 -179.1(4) . . . . ?
C101 C102 C103 C104 0.2(9) . . . . ?
C102 C103 C104 C105 -1.3(9) . . . . ?
C103 C104 C105 C106 1.3(9) . . . . ?
C104 C105 C106 C101 -0.2(8) . . . . ?
C102 C101 C106 C105 -0.9(7) . . . . ?
P2 C101 C106 C105 179.1(4) . . . . ?

_refine_diff_density_max         1.302
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.082


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methyl t-butyl ether at 5 °C'
####################################################################### 
# 
# 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_NSvap
_database_code_depnum_ccdc_archive 'CCDC 1946038'
loop_
_audit_author_name
_audit_author_address
'Yuichiro Mutoh'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H40 F6 N5 O4 P Ru S'
_chemical_formula_weight         1089.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   27.131(3)
_cell_length_b                   11.9222(12)
_cell_length_c                   29.008(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9383.0(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9219

_cell_measurement_theta_min      2.27

_cell_measurement_theta_max      27.48


_exptl_crystal_description       prism

_exptl_crystal_colour            'dark brown'

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             4432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.122

_exptl_absorpt_coefficient_mu    0.491
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.814

_exptl_absorpt_correction_T_max  0.943

_exptl_absorpt_process_details   'SADABS 2016/2'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            50374
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.404
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             20024
_reflns_number_gt                18199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    0.905

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+5.2885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(3)
_chemical_absolute_configuration ?

_refine_ls_number_reflns         20024
_refine_ls_number_parameters     1284
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.69081(2) 0.97022(3) 0.62683(2) 0.01106(9) Uani 1 1 d . . . . .
N1 N 0.66086(16) 0.8426(4) 0.63613(15) 0.0156(9) Uani 1 1 d . . . . .
S1 S 0.62760(6) 0.74202(13) 0.64233(6) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.71961(16) 1.1362(3) 0.61513(15) 0.0133(9) Uani 1 1 d . . . . .
O1 O 0.63247(14) 1.0533(3) 0.65258(12) 0.0156(8) Uani 1 1 d . . . . .
N3 N 0.73030(17) 0.9707(4) 0.68517(16) 0.0153(9) Uani 1 1 d . . . . .
N4 N 0.75291(16) 0.9034(4) 0.60091(15) 0.0134(9) Uani 1 1 d . . . . .
O2 O 0.65842(14) 0.9969(3) 0.56482(13) 0.0151(8) Uani 1 1 d . . . . .
C1 C 0.6315(2) 1.0933(4) 0.69488(18) 0.0148(11) Uani 1 1 d . . . . .
C2 C 0.5869(2) 1.1442(5) 0.7084(2) 0.0217(12) Uani 1 1 d . . . . .
H2 H 0.560242 1.145244 0.687231 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5805(2) 1.1926(5) 0.7510(2) 0.0239(13) Uani 1 1 d . . . . .
H3 H 0.549711 1.224825 0.759262 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6200(2) 1.1936(5) 0.78218(19) 0.0216(12) Uani 1 1 d . . . . .
C5 C 0.6641(2) 1.1458(5) 0.76960(19) 0.0207(12) Uani 1 1 d . . . . .
H5 H 0.690672 1.147553 0.790936 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6716(2) 1.0945(4) 0.72672(18) 0.0172(11) Uani 1 1 d . . . . .
C7 C 0.7224(2) 1.0425(5) 0.72037(19) 0.0184(11) Uani 1 1 d . . . . .
O3 O 0.75490(16) 1.0710(4) 0.74873(14) 0.0282(10) Uani 1 1 d . . . . .
C8 C 0.7752(2) 0.9101(4) 0.68075(18) 0.0152(11) Uani 1 1 d . . . . .
C9 C 0.8071(2) 0.8856(5) 0.7168(2) 0.0239(13) Uani 1 1 d . . . . .
H9 H 0.799530 0.909731 0.747164 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8505(2) 0.8253(5) 0.7084(2) 0.0275(14) Uani 1 1 d . . . . .
H10 H 0.871775 0.807313 0.733334 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8625(2) 0.7919(5) 0.6646(2) 0.0233(13) Uani 1 1 d . . . . .
H11 H 0.892761 0.753914 0.659157 0.028 Uiso 1 1 calc R U . . .
C12 C 0.83094(19) 0.8134(4) 0.6285(2) 0.0184(11) Uani 1 1 d . . . . .
H12 H 0.839240 0.788506 0.598392 0.022 Uiso 1 1 calc R U . . .
C13 C 0.78648(19) 0.8719(4) 0.63569(18) 0.0138(11) Uani 1 1 d . . . . .
C14 C 0.75564(19) 0.8623(4) 0.55697(18) 0.0139(10) Uani 1 1 d . . . . .
O4 O 0.78326(14) 0.7855(3) 0.54492(12) 0.0186(8) Uani 1 1 d . . . . .
C15 C 0.72598(19) 0.9197(4) 0.52023(17) 0.0130(10) Uani 1 1 d . . . . .
C16 C 0.7465(2) 0.9106(4) 0.47570(19) 0.0146(11) Uani 1 1 d . . . . .
H16 H 0.775847 0.868211 0.471608 0.017 Uiso 1 1 calc R U . . .
C17 C 0.7253(2) 0.9616(4) 0.43795(18) 0.0160(11) Uani 1 1 d . . . . .
C18 C 0.6807(2) 1.0207(5) 0.4433(2) 0.0206(12) Uani 1 1 d . . . . .
H18 H 0.665119 1.053822 0.417313 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6598(2) 1.0301(4) 0.48638(19) 0.0166(11) Uani 1 1 d . . . . .
H19 H 0.629709 1.070182 0.489622 0.020 Uiso 1 1 calc R U . . .
C20 C 0.6817(2) 0.9819(4) 0.52598(18) 0.0145(11) Uani 1 1 d . . . . .
C21 C 0.6885(2) 1.2150(5) 0.6005(3) 0.0258(14) Uani 1 1 d . . . . .
H21 H 0.655328 1.193998 0.594838 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7017(2) 1.3259(5) 0.5932(2) 0.0230(13) Uani 1 1 d . . . . .
H22 H 0.677723 1.378762 0.583362 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7505(2) 1.3595(4) 0.60023(19) 0.0169(11) Uani 1 1 d . . . . .
C24 C 0.7829(2) 1.2763(5) 0.61571(19) 0.0185(12) Uani 1 1 d . . . . .
H24 H 0.816487 1.294080 0.621438 0.022 Uiso 1 1 calc R U . . .
C25 C 0.76610(19) 1.1683(4) 0.6227(2) 0.0167(11) Uani 1 1 d . . . . .
H25 H 0.788877 1.113751 0.633408 0.020 Uiso 1 1 calc R U . . .
N5 N 0.76421(19) 1.4670(4) 0.59225(18) 0.0219(11) Uani 1 1 d . . . . .
C26 C 0.7270(2) 1.5508(5) 0.5809(3) 0.0332(16) Uani 1 1 d . . . . .
H26 H 0.712193 1.532734 0.550983 0.050 Uiso 1 1 calc R U . . .
H26A H 0.742446 1.625030 0.579339 0.050 Uiso 1 1 calc R U . . .
H26B H 0.701383 1.551004 0.604695 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8156(2) 1.4998(5) 0.5949(3) 0.0301(15) Uani 1 1 d . . . . .
H27 H 0.826458 1.497452 0.627122 0.045 Uiso 1 1 calc R U . . .
H27A H 0.819389 1.576127 0.582914 0.045 Uiso 1 1 calc R U . . .
H27B H 0.835571 1.447977 0.576550 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6153(3) 1.2507(5) 0.8275(2) 0.0314(15) Uani 1 1 d . . . . .
F1 F 0.62674(18) 1.3607(3) 0.82519(14) 0.0477(12) Uani 1 1 d . . . . .
F2 F 0.56875(17) 1.2477(4) 0.84374(15) 0.0488(12) Uani 1 1 d . . . . .
F3 F 0.64492(18) 1.2075(4) 0.85987(13) 0.0517(13) Uani 1 1 d . . . . .
C29 C 0.7505(2) 0.9538(5) 0.3923(2) 0.0223(13) Uani 1 1 d . . . . .
F4 F 0.79951(13) 0.9611(3) 0.39568(13) 0.0331(9) Uani 1 1 d . . . . .
F5 F 0.74190(16) 0.8569(3) 0.37007(13) 0.0421(10) Uani 1 1 d . . . . .
F6 F 0.73620(17) 1.0345(4) 0.36315(14) 0.0437(11) Uani 1 1 d . . . . .
P1 P 0.60823(5) 0.85202(11) 0.25057(4) 0.0126(3) Uani 1 1 d . . . . .
C30 C 0.5934(2) 0.7515(4) 0.20637(18) 0.0142(11) Uani 1 1 d . . . . .
C31 C 0.5470(2) 0.7541(5) 0.1852(2) 0.0197(12) Uani 1 1 d . . . . .
H31 H 0.523843 0.810327 0.193571 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5349(2) 0.6755(5) 0.1524(2) 0.0229(13) Uani 1 1 d . . . . .
H32 H 0.503579 0.677959 0.137903 0.028 Uiso 1 1 calc R U . . .
C33 C 0.5684(2) 0.5929(5) 0.14059(19) 0.0219(12) Uani 1 1 d . . . . .
H33 H 0.560456 0.540514 0.117049 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6131(2) 0.5864(5) 0.1628(2) 0.0230(13) Uani 1 1 d . . . . .
H34 H 0.635203 0.526911 0.155825 0.028 Uiso 1 1 calc R U . . .
C35 C 0.6261(2) 0.6665(5) 0.1956(2) 0.0222(12) Uani 1 1 d . . . . .
H35 H 0.657324 0.662861 0.210393 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6693(2) 0.9084(4) 0.24149(18) 0.0153(11) Uani 1 1 d . . . . .
C37 C 0.7099(2) 0.8379(5) 0.2456(2) 0.0235(13) Uani 1 1 d . . . . .
H37 H 0.706056 0.762924 0.256024 0.028 Uiso 1 1 calc R U . . .
C38 C 0.7564(2) 0.8789(6) 0.2341(2) 0.0295(15) Uani 1 1 d . . . . .
H38 H 0.784349 0.831330 0.236819 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7623(2) 0.9863(5) 0.2191(2) 0.0289(14) Uani 1 1 d . . . . .
H39 H 0.794014 1.012102 0.210111 0.035 Uiso 1 1 calc R U . . .
C40 C 0.7222(2) 1.0580(5) 0.2169(2) 0.0270(13) Uani 1 1 d . . . . .
H40 H 0.726605 1.133469 0.207226 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6755(2) 1.0197(5) 0.2290(2) 0.0225(13) Uani 1 1 d . . . . .
H41 H 0.648132 1.069372 0.228645 0.027 Uiso 1 1 calc R U . . .
C42 C 0.5631(2) 0.9616(4) 0.24779(19) 0.0143(10) Uani 1 1 d . . . . .
C43 C 0.5567(2) 1.0213(5) 0.2067(2) 0.0197(12) Uani 1 1 d . . . . .
H43 H 0.576453 1.003806 0.180616 0.024 Uiso 1 1 calc R U . . .
C44 C 0.5218(2) 1.1055(5) 0.2037(2) 0.0241(13) Uani 1 1 d . . . . .
H44 H 0.517496 1.145559 0.175709 0.029 Uiso 1 1 calc R U . . .
C45 C 0.4929(2) 1.1314(5) 0.2420(2) 0.0298(14) Uani 1 1 d . . . . .
H45 H 0.468398 1.188137 0.239919 0.036 Uiso 1 1 calc R U . . .
C46 C 0.5001(2) 1.0739(6) 0.2832(2) 0.0277(14) Uani 1 1 d . . . . .
H46 H 0.480850 1.092770 0.309413 0.033 Uiso 1 1 calc R U . . .
C47 C 0.5351(2) 0.9890(5) 0.2864(2) 0.0214(12) Uani 1 1 d . . . . .
H47 H 0.539897 0.950143 0.314680 0.026 Uiso 1 1 calc R U . . .
C48 C 0.6041(2) 0.7842(5) 0.30529(18) 0.0156(11) Uani 1 1 d . . . . .
C49 C 0.6275(2) 0.8295(5) 0.34301(19) 0.0199(12) Uani 1 1 d . . . . .
H49 H 0.647788 0.893802 0.339359 0.024 Uiso 1 1 calc R U . . .
C50 C 0.6215(2) 0.7820(5) 0.38663(19) 0.0224(12) Uani 1 1 d . . . . .
H50 H 0.637339 0.813841 0.412760 0.027 Uiso 1 1 calc R U . . .
C51 C 0.5924(3) 0.6879(5) 0.3911(2) 0.0302(15) Uani 1 1 d . . . . .
H51 H 0.588389 0.654489 0.420639 0.036 Uiso 1 1 calc R U . . .
C52 C 0.5689(3) 0.6414(6) 0.3535(2) 0.0375(18) Uani 1 1 d . . . . .
H52 H 0.548547 0.577213 0.357163 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5753(2) 0.6886(5) 0.3105(2) 0.0276(14) Uani 1 1 d . . . . .
H53 H 0.559886 0.655719 0.284322 0.033 Uiso 1 1 calc R U . . .
Ru2 Ru 0.56740(2) 0.52147(3) 0.53329(2) 0.01038(9) Uani 1 1 d . . . . .
N6 N 0.59682(16) 0.6495(4) 0.52347(14) 0.0136(9) Uani 1 1 d . . . . .
S2 S 0.62886(6) 0.75186(12) 0.51552(6) 0.0274(4) Uani 1 1 d . . . . .
N7 N 0.53880(16) 0.3549(4) 0.54452(15) 0.0140(9) Uani 1 1 d . . . . .
O5 O 0.60087(14) 0.4939(3) 0.59426(13) 0.0140(8) Uani 1 1 d . . . . .
N8 N 0.50586(15) 0.5876(3) 0.56109(15) 0.0107(9) Uani 1 1 d . . . . .
N9 N 0.52702(17) 0.5204(4) 0.47573(15) 0.0128(9) Uani 1 1 d . . . . .
O6 O 0.62546(13) 0.4384(3) 0.50627(13) 0.0153(8) Uani 1 1 d . . . . .
C54 C 0.57886(19) 0.5099(4) 0.63456(19) 0.0133(11) Uani 1 1 d . . . . .
C55 C 0.6018(2) 0.4620(4) 0.6734(2) 0.0187(12) Uani 1 1 d . . . . .
H55 H 0.630619 0.418084 0.669114 0.022 Uiso 1 1 calc R U . . .
C56 C 0.5839(2) 0.4767(4) 0.71704(19) 0.0184(11) Uani 1 1 d . . . . .
H56 H 0.600372 0.443754 0.742548 0.022 Uiso 1 1 calc R U . . .
C57 C 0.5410(2) 0.5407(4) 0.72410(19) 0.0173(11) Uani 1 1 d . . . . .
C58 C 0.5182(2) 0.5873(4) 0.68627(19) 0.0174(11) Uani 1 1 d . . . . .
H58 H 0.489345 0.630787 0.691191 0.021 Uiso 1 1 calc R U . . .
C59 C 0.53512(19) 0.5742(4) 0.64093(18) 0.0122(10) Uani 1 1 d . . . . .
C60 C 0.50364(19) 0.6291(4) 0.60499(18) 0.0126(10) Uani 1 1 d . . . . .
O7 O 0.47558(14) 0.7054(3) 0.61725(12) 0.0176(8) Uani 1 1 d . . . . .
C61 C 0.47088(18) 0.6185(4) 0.52593(18) 0.0131(10) Uani 1 1 d . . . . .
C62 C 0.42649(18) 0.6759(4) 0.5344(2) 0.0169(10) Uani 1 1 d . . . . .
H62 H 0.418329 0.699742 0.564680 0.020 Uiso 1 1 calc R U . . .
C63 C 0.3946(2) 0.6973(5) 0.4977(2) 0.0208(12) Uani 1 1 d . . . . .
H63 H 0.364530 0.735791 0.503197 0.025 Uiso 1 1 calc R U . . .
C64 C 0.4064(2) 0.6630(5) 0.4532(2) 0.0223(12) Uani 1 1 d . . . . .
H64 H 0.384565 0.679369 0.428465 0.027 Uiso 1 1 calc R U . . .
C65 C 0.4496(2) 0.6052(5) 0.4449(2) 0.0194(12) Uani 1 1 d . . . . .
H65 H 0.457529 0.582487 0.414368 0.023 Uiso 1 1 calc R U . . .
C66 C 0.48185(19) 0.5799(4) 0.48132(18) 0.0131(10) Uani 1 1 d . . . . .
C67 C 0.5324(2) 0.4410(4) 0.44191(19) 0.0148(11) Uani 1 1 d . . . . .
O8 O 0.49826(15) 0.4104(3) 0.41658(13) 0.0211(9) Uani 1 1 d . . . . .
C68 C 0.5829(2) 0.3918(4) 0.43431(18) 0.0156(11) Uani 1 1 d . . . . .
C69 C 0.5885(2) 0.3365(4) 0.39207(18) 0.0169(11) Uani 1 1 d . . . . .
H69 H 0.560929 0.332796 0.371896 0.020 Uiso 1 1 calc R U . . .
C70 C 0.6319(2) 0.2871(5) 0.37836(19) 0.0190(11) Uani 1 1 d . . . . .
C71 C 0.6730(2) 0.2942(5) 0.4073(2) 0.0218(12) Uani 1 1 d . . . . .
H71 H 0.703515 0.262219 0.398166 0.026 Uiso 1 1 calc R U . . .
C72 C 0.6688(2) 0.3476(5) 0.4489(2) 0.0216(12) Uani 1 1 d . . . . .
H72 H 0.697041 0.352238 0.468215 0.026 Uiso 1 1 calc R U . . .
C73 C 0.62421(19) 0.3959(4) 0.46429(19) 0.0144(11) Uani 1 1 d . . . . .
C74 C 0.5701(2) 0.2737(5) 0.5593(2) 0.0251(14) Uani 1 1 d . . . . .
H74 H 0.603363 0.294343 0.565035 0.030 Uiso 1 1 calc R U . . .
C75 C 0.5572(2) 0.1656(5) 0.5666(2) 0.0251(14) Uani 1 1 d . . . . .
H75 H 0.580966 0.113598 0.577590 0.030 Uiso 1 1 calc R U . . .
C76 C 0.5089(2) 0.1303(5) 0.5579(2) 0.0175(11) Uani 1 1 d . . . . .
C77 C 0.4756(2) 0.2132(4) 0.54200(19) 0.0181(12) Uani 1 1 d . . . . .
H77 H 0.442260 0.194449 0.535556 0.022 Uiso 1 1 calc R U . . .
C78 C 0.49224(18) 0.3215(4) 0.5360(2) 0.0163(10) Uani 1 1 d . . . . .
H78 H 0.469451 0.375991 0.525209 0.020 Uiso 1 1 calc R U . . .
N10 N 0.4952(2) 0.0216(4) 0.56532(19) 0.0249(11) Uani 1 1 d . . . . .
C79 C 0.5309(2) -0.0601(5) 0.5777(3) 0.0358(17) Uani 1 1 d . . . . .
H79 H 0.557911 -0.058979 0.555273 0.054 Uiso 1 1 calc R U . . .
H79A H 0.515581 -0.134509 0.577910 0.054 Uiso 1 1 calc R U . . .
H79B H 0.543853 -0.043096 0.608452 0.054 Uiso 1 1 calc R U . . .
C80 C 0.4447(3) -0.0118(6) 0.5606(3) 0.043(2) Uani 1 1 d . . . . .
H80 H 0.423734 0.038759 0.578533 0.064 Uiso 1 1 calc R U . . .
H80A H 0.440763 -0.088734 0.571881 0.064 Uiso 1 1 calc R U . . .
H80B H 0.435213 -0.008356 0.528002 0.064 Uiso 1 1 calc R U . . .
C81 C 0.5204(2) 0.5538(5) 0.7714(2) 0.0255(13) Uani 1 1 d . . . . .
F7 F 0.54336(19) 0.6349(4) 0.79562(13) 0.0506(12) Uani 1 1 d . . . . .
F8 F 0.52508(16) 0.4602(3) 0.79655(13) 0.0369(10) Uani 1 1 d . . . . .
F9 F 0.47313(16) 0.5794(4) 0.77204(14) 0.0501(12) Uani 1 1 d . . . . .
C82 C 0.6345(2) 0.2218(5) 0.3348(2) 0.0264(14) Uani 1 1 d . . . . .
F10 F 0.59820(15) 0.2464(3) 0.30527(12) 0.0365(10) Uani 1 1 d . . . . .
F11 F 0.67768(15) 0.2365(4) 0.31244(14) 0.0419(11) Uani 1 1 d . . . . .
F12 F 0.63054(17) 0.1100(3) 0.34172(13) 0.0409(10) Uani 1 1 d . . . . .
P2 P 0.86376(5) 0.36704(11) 0.40709(5) 0.0144(3) Uani 1 1 d . . . . .
C83 C 0.8593(2) 0.3024(5) 0.35097(19) 0.0187(11) Uani 1 1 d . . . . .
C84 C 0.8397(3) 0.1973(5) 0.3468(2) 0.0298(15) Uani 1 1 d . . . . .
H84 H 0.831799 0.154854 0.373460 0.036 Uiso 1 1 calc R U . . .
C85 C 0.8316(3) 0.1530(6) 0.3033(2) 0.044(2) Uani 1 1 d . . . . .
H85 H 0.818754 0.079359 0.299881 0.053 Uiso 1 1 calc R U . . .
C86 C 0.8423(3) 0.2174(6) 0.2646(2) 0.0403(18) Uani 1 1 d . . . . .
H86 H 0.835840 0.187884 0.234804 0.048 Uiso 1 1 calc R U . . .
C87 C 0.8622(2) 0.3231(5) 0.2687(2) 0.0255(13) Uani 1 1 d . . . . .
H87 H 0.869404 0.366245 0.242013 0.031 Uiso 1 1 calc R U . . .
C88 C 0.8718(2) 0.3659(5) 0.3124(2) 0.0205(12) Uani 1 1 d . . . . .
H88 H 0.886573 0.437634 0.315832 0.025 Uiso 1 1 calc R U . . .
C89 C 0.9242(2) 0.4268(5) 0.4150(2) 0.0181(11) Uani 1 1 d . . . . .
C90 C 0.9657(2) 0.3583(5) 0.4112(2) 0.0240(13) Uani 1 1 d . . . . .
H90 H 0.962324 0.281840 0.402511 0.029 Uiso 1 1 calc R U . . .
C91 C 1.0120(2) 0.4030(5) 0.4200(2) 0.0297(14) Uani 1 1 d . . . . .
H91 H 1.040249 0.356008 0.418536 0.036 Uiso 1 1 calc R U . . .
C92 C 1.0174(2) 0.5136(6) 0.4309(3) 0.0374(17) Uani 1 1 d . . . . .
H92 H 1.049334 0.543387 0.436387 0.045 Uiso 1 1 calc R U . . .
C93 C 0.9762(2) 0.5831(6) 0.4340(3) 0.045(2) Uani 1 1 d . . . . .
H93 H 0.979954 0.660189 0.441533 0.054 Uiso 1 1 calc R U . . .
C94 C 0.9300(2) 0.5389(5) 0.4261(3) 0.0324(16) Uani 1 1 d . . . . .
H94 H 0.901872 0.585964 0.428357 0.039 Uiso 1 1 calc R U . . .
C95 C 0.85032(19) 0.2628(4) 0.45081(19) 0.0131(10) Uani 1 1 d . . . . .
C96 C 0.8844(2) 0.1794(5) 0.4625(2) 0.0199(12) Uani 1 1 d . . . . .
H96 H 0.915838 0.177495 0.448132 0.024 Uiso 1 1 calc R U . . .
C97 C 0.8720(2) 0.0997(5) 0.4951(2) 0.0198(12) Uani 1 1 d . . . . .
H97 H 0.895173 0.043377 0.503242 0.024 Uiso 1 1 calc R U . . .
C98 C 0.8262(2) 0.1012(5) 0.5160(2) 0.0201(12) Uani 1 1 d . . . . .
H98 H 0.818106 0.046940 0.538751 0.024 Uiso 1 1 calc R U . . .
C99 C 0.7921(2) 0.1822(5) 0.5035(2) 0.0225(12) Uani 1 1 d . . . . .
H99 H 0.760376 0.182440 0.517462 0.027 Uiso 1 1 calc R U . . .
C100 C 0.8037(2) 0.2622(5) 0.4712(2) 0.0212(12) Uani 1 1 d . . . . .
H100 H 0.779963 0.317095 0.462728 0.025 Uiso 1 1 calc R U . . .
C101 C 0.8167(2) 0.4734(4) 0.4114(2) 0.0183(11) Uani 1 1 d . . . . .
C102 C 0.8118(2) 0.5340(5) 0.4523(2) 0.0232(13) Uani 1 1 d . . . . .
H102 H 0.834544 0.523266 0.476772 0.028 Uiso 1 1 calc R U . . .
C103 C 0.7734(2) 0.6098(5) 0.4569(2) 0.0292(14) Uani 1 1 d . . . . .
H103 H 0.770181 0.652391 0.484419 0.035 Uiso 1 1 calc R U . . .
C104 C 0.7399(3) 0.6235(5) 0.4214(2) 0.0341(16) Uani 1 1 d . . . . .
H104 H 0.713416 0.674943 0.424843 0.041 Uiso 1 1 calc R U . . .
C105 C 0.7446(2) 0.5640(6) 0.3819(2) 0.0301(15) Uani 1 1 d . . . . .
H105 H 0.721276 0.574508 0.357835 0.036 Uiso 1 1 calc R U . . .
C106 C 0.7827(2) 0.4880(5) 0.3758(2) 0.0215(12) Uani 1 1 d . . . . .
H106 H 0.785655 0.446686 0.347907 0.026 Uiso 1 1 calc R U . . .


_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 N1 1.746(4) . ?
Ru1 N3 2.003(5) . ?
Ru1 N4 2.010(4) . ?
Ru1 O1 2.011(4) . ?
Ru1 O2 2.027(4) . ?
Ru1 N2 2.155(4) . ?
N1 S1 1.511(4) . ?
N2 C21 1.331(7) . ?
N2 C25 1.336(7) . ?
O1 C1 1.317(6) . ?
N3 C7 1.349(7) . ?
N3 C8 1.422(7) . ?
N4 C14 1.367(7) . ?
N4 C13 1.410(7) . ?
O2 C20 1.304(6) . ?
C1 C2 1.410(8) . ?
C1 C6 1.427(8) . ?
C2 C3 1.375(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(8) . ?
C4 C28 1.485(8) . ?
C5 C6 1.401(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.523(8) . ?
C7 O3 1.252(7) . ?
C8 C9 1.389(8) . ?
C8 C13 1.418(7) . ?
C9 C10 1.400(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(7) . ?
C12 H12 0.9500 . ?
C14 O4 1.234(6) . ?
C14 C15 1.501(7) . ?
C15 C16 1.411(7) . ?
C15 C20 1.422(8) . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(8) . ?
C17 C29 1.495(8) . ?
C18 C19 1.377(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(8) . ?
C19 H19 0.9500 . ?
C21 C22 1.386(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(8) . ?
C22 H22 0.9500 . ?
C23 N5 1.354(7) . ?
C23 C24 1.400(8) . ?
C24 C25 1.380(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N5 C27 1.449(8) . ?
N5 C26 1.458(8) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 F3 1.339(7) . ?
C28 F2 1.349(8) . ?
C28 F1 1.350(8) . ?
C29 F4 1.335(7) . ?
C29 F6 1.339(7) . ?
C29 F5 1.343(7) . ?
P1 C48 1.785(5) . ?
P1 C42 1.792(5) . ?
P1 C30 1.800(5) . ?
P1 C36 1.806(5) . ?
C30 C35 1.383(8) . ?
C30 C31 1.400(8) . ?
C31 C32 1.375(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.386(8) . ?
C36 C37 1.392(8) . ?
C37 C38 1.392(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.393(8) . ?
C42 C43 1.400(8) . ?
C43 C44 1.383(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.375(7) . ?
C48 C53 1.391(8) . ?
C49 C50 1.396(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
Ru2 N6 1.746(4) . ?
Ru2 N9 1.997(4) . ?
Ru2 O5 2.015(4) . ?
Ru2 N8 2.015(4) . ?
Ru2 O6 2.019(4) . ?
Ru2 N7 2.157(4) . ?
N6 S2 1.516(4) . ?
N7 C78 1.347(6) . ?
N7 C74 1.357(7) . ?
O5 C54 1.327(6) . ?
N8 C60 1.367(7) . ?
N8 C61 1.441(7) . ?
N9 C67 1.371(7) . ?
N9 C66 1.425(7) . ?
O6 C73 1.320(6) . ?
C54 C55 1.407(8) . ?
C54 C59 1.424(7) . ?
C55 C56 1.368(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.405(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(8) . ?
C57 C81 1.491(8) . ?
C58 C59 1.402(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.498(7) . ?
C60 O7 1.238(6) . ?
C61 C66 1.405(7) . ?
C61 C62 1.407(7) . ?
C62 C63 1.394(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.406(7) . ?
C65 H65 0.9500 . ?
C67 O8 1.238(7) . ?
C67 C68 1.505(7) . ?
C68 C69 1.400(8) . ?
C68 C73 1.420(7) . ?
C69 C70 1.376(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(8) . ?
C70 C82 1.486(8) . ?
C71 C72 1.369(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.413(7) . ?
C72 H72 0.9500 . ?
C74 C75 1.352(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(8) . ?
C75 H75 0.9500 . ?
C76 N10 1.366(7) . ?
C76 C77 1.416(8) . ?
C77 C78 1.379(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
N10 C79 1.420(8) . ?
N10 C80 1.432(8) . ?
C79 H79 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C80 H80 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C81 F9 1.319(7) . ?
C81 F8 1.340(7) . ?
C81 F7 1.347(8) . ?
C82 F10 1.338(7) . ?
C82 F11 1.349(7) . ?
C82 F12 1.352(7) . ?
P2 C101 1.803(6) . ?
P2 C89 1.804(6) . ?
P2 C83 1.805(5) . ?
P2 C95 1.813(5) . ?
C83 C84 1.366(8) . ?
C83 C88 1.394(8) . ?
C84 C85 1.386(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.389(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.376(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.389(8) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C94 1.383(8) . ?
C89 C90 1.395(8) . ?
C90 C91 1.388(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.363(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.394(10) . ?
C92 H92 0.9500 . ?
C93 C94 1.378(9) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C100 1.397(8) . ?
C95 C96 1.400(7) . ?
C96 C97 1.381(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.383(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.385(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.374(8) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.395(8) . ?
C101 C106 1.396(8) . ?
C102 C103 1.385(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.383(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.356(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.386(9) . ?
C105 H105 0.9500 . ?
C106 H106 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
N1 Ru1 N3 96.95(19) . . ?
N1 Ru1 N4 95.88(19) . . ?
N3 Ru1 N4 82.46(18) . . ?
N1 Ru1 O1 90.32(18) . . ?
N3 Ru1 O1 96.06(17) . . ?
N4 Ru1 O1 173.75(17) . . ?
N1 Ru1 O2 94.15(18) . . ?
N3 Ru1 O2 168.85(17) . . ?
N4 Ru1 O2 95.38(17) . . ?
O1 Ru1 O2 84.90(15) . . ?
N1 Ru1 N2 173.53(19) . . ?
N3 Ru1 N2 86.34(17) . . ?
N4 Ru1 N2 90.06(17) . . ?
O1 Ru1 N2 83.78(16) . . ?
O2 Ru1 N2 82.72(16) . . ?
S1 N1 Ru1 171.0(3) . . ?
C21 N2 C25 116.6(5) . . ?
C21 N2 Ru1 117.9(4) . . ?
C25 N2 Ru1 125.4(3) . . ?
C1 O1 Ru1 122.7(3) . . ?
C7 N3 C8 121.7(5) . . ?
C7 N3 Ru1 123.8(4) . . ?
C8 N3 Ru1 112.4(3) . . ?
C14 N4 C13 122.4(4) . . ?
C14 N4 Ru1 122.4(3) . . ?
C13 N4 Ru1 112.3(3) . . ?
C20 O2 Ru1 122.4(3) . . ?
O1 C1 C2 115.6(5) . . ?
O1 C1 C6 126.3(5) . . ?
C2 C1 C6 118.0(5) . . ?
C3 C2 C1 122.7(6) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 C28 119.9(6) . . ?
C3 C4 C28 120.6(5) . . ?
C4 C5 C6 122.9(6) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 117.9(5) . . ?
C5 C6 C7 114.6(5) . . ?
C1 C6 C7 127.4(5) . . ?
O3 C7 N3 123.9(6) . . ?
O3 C7 C6 116.6(5) . . ?
N3 C7 C6 119.5(5) . . ?
C9 C8 C13 119.4(5) . . ?
C9 C8 N3 125.0(5) . . ?
C13 C8 N3 115.6(5) . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 N4 125.4(5) . . ?
C12 C13 C8 118.7(5) . . ?
N4 C13 C8 115.8(4) . . ?
O4 C14 N4 124.3(5) . . ?
O4 C14 C15 117.6(5) . . ?
N4 C14 C15 118.0(4) . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 C14 113.8(5) . . ?
C20 C15 C14 127.4(5) . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 C29 119.0(5) . . ?
C18 C17 C29 121.5(5) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
O2 C20 C19 116.3(5) . . ?
O2 C20 C15 125.6(5) . . ?
C19 C20 C15 118.1(5) . . ?
N2 C21 C22 124.0(5) . . ?
N2 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
N5 C23 C22 120.4(5) . . ?
N5 C23 C24 123.6(5) . . ?
C22 C23 C24 116.0(5) . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N2 C25 C24 123.7(5) . . ?
N2 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C23 N5 C27 120.7(5) . . ?
C23 N5 C26 119.8(5) . . ?
C27 N5 C26 119.5(5) . . ?
N5 C26 H26 109.5 . . ?
N5 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C27 H27 109.5 . . ?
N5 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
F3 C28 F2 107.9(6) . . ?
F3 C28 F1 105.6(6) . . ?
F2 C28 F1 104.9(5) . . ?
F3 C28 C4 113.2(5) . . ?
F2 C28 C4 112.2(6) . . ?
F1 C28 C4 112.5(5) . . ?
F4 C29 F6 106.8(5) . . ?
F4 C29 F5 105.4(5) . . ?
F6 C29 F5 105.4(5) . . ?
F4 C29 C17 112.8(5) . . ?
F6 C29 C17 112.4(5) . . ?
F5 C29 C17 113.5(5) . . ?
C48 P1 C42 109.1(3) . . ?
C48 P1 C30 108.5(3) . . ?
C42 P1 C30 107.5(2) . . ?
C48 P1 C36 110.9(3) . . ?
C42 P1 C36 110.4(3) . . ?
C30 P1 C36 110.4(3) . . ?
C35 C30 C31 119.6(5) . . ?
C35 C30 P1 120.4(4) . . ?
C31 C30 P1 119.9(4) . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 119.6(5) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C41 C36 C37 120.2(5) . . ?
C41 C36 P1 120.4(4) . . ?
C37 C36 P1 119.3(4) . . ?
C38 C37 C36 119.1(6) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 120.9(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.2(6) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 119.4(6) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C47 C42 C43 119.9(5) . . ?
C47 C42 P1 120.5(4) . . ?
C43 C42 P1 119.6(4) . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 119.7(6) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C42 119.2(5) . . ?
C46 C47 H47 120.4 . . ?
C42 C47 H47 120.4 . . ?
C49 C48 C53 119.7(5) . . ?
C49 C48 P1 120.1(4) . . ?
C53 C48 P1 120.2(4) . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 118.8(5) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C50 C51 C52 121.1(6) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C53 C52 C51 119.6(6) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C48 120.1(5) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
N6 Ru2 N9 96.90(18) . . ?
N6 Ru2 O5 94.58(17) . . ?
N9 Ru2 O5 168.50(16) . . ?
N6 Ru2 N8 95.84(19) . . ?
N9 Ru2 N8 83.26(18) . . ?
O5 Ru2 N8 94.93(16) . . ?
N6 Ru2 O6 90.51(17) . . ?
N9 Ru2 O6 95.75(17) . . ?
O5 Ru2 O6 84.79(15) . . ?
N8 Ru2 O6 173.64(16) . . ?
N6 Ru2 N7 173.78(19) . . ?
N9 Ru2 N7 85.57(17) . . ?
O5 Ru2 N7 83.08(16) . . ?
N8 Ru2 N7 90.10(17) . . ?
O6 Ru2 N7 83.56(16) . . ?
S2 N6 Ru2 172.2(3) . . ?
C78 N7 C74 115.7(4) . . ?
C78 N7 Ru2 125.6(3) . . ?
C74 N7 Ru2 118.6(4) . . ?
C54 O5 Ru2 123.2(3) . . ?
C60 N8 C61 122.6(4) . . ?
C60 N8 Ru2 123.4(3) . . ?
C61 N8 Ru2 111.2(3) . . ?
C67 N9 C66 121.1(5) . . ?
C67 N9 Ru2 123.0(4) . . ?
C66 N9 Ru2 111.9(3) . . ?
C73 O6 Ru2 121.8(3) . . ?
O5 C54 C55 116.6(5) . . ?
O5 C54 C59 124.5(5) . . ?
C55 C54 C59 118.8(5) . . ?
C56 C55 C54 122.2(5) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C55 C56 C57 119.9(5) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 118.4(5) . . ?
C58 C57 C81 121.5(5) . . ?
C56 C57 C81 120.1(5) . . ?
C57 C58 C59 123.7(5) . . ?
C57 C58 H58 118.1 . . ?
C59 C58 H58 118.1 . . ?
C58 C59 C54 117.0(5) . . ?
C58 C59 C60 114.7(5) . . ?
C54 C59 C60 128.3(5) . . ?
O7 C60 N8 124.1(5) . . ?
O7 C60 C59 118.1(5) . . ?
N8 C60 C59 117.7(4) . . ?
C66 C61 C62 120.1(5) . . ?
C66 C61 N8 115.4(4) . . ?
C62 C61 N8 124.4(5) . . ?
C63 C62 C61 119.1(5) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C63 120.2(5) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.3(5) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 119.4(5) . . ?
C61 C66 N9 116.7(5) . . ?
C65 C66 N9 123.8(5) . . ?
O8 C67 N9 123.2(5) . . ?
O8 C67 C68 118.6(5) . . ?
N9 C67 C68 118.1(5) . . ?
C69 C68 C73 117.8(5) . . ?
C69 C68 C67 114.2(5) . . ?
C73 C68 C67 127.9(5) . . ?
C70 C69 C68 123.2(5) . . ?
C70 C69 H69 118.4 . . ?
C68 C69 H69 118.4 . . ?
C69 C70 C71 118.9(5) . . ?
C69 C70 C82 120.7(5) . . ?
C71 C70 C82 120.3(5) . . ?
C72 C71 C70 119.5(5) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 122.5(6) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
O6 C73 C72 115.2(5) . . ?
O6 C73 C68 126.8(5) . . ?
C72 C73 C68 118.0(5) . . ?
C75 C74 N7 124.5(6) . . ?
C75 C74 H74 117.7 . . ?
N7 C74 H74 117.7 . . ?
C74 C75 C76 120.1(5) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
N10 C76 C75 120.8(5) . . ?
N10 C76 C77 122.7(5) . . ?
C75 C76 C77 116.5(5) . . ?
C78 C77 C76 119.0(5) . . ?
C78 C77 H77 120.5 . . ?
C76 C77 H77 120.5 . . ?
N7 C78 C77 124.1(5) . . ?
N7 C78 H78 117.9 . . ?
C77 C78 H78 117.9 . . ?
C76 N10 C79 120.3(5) . . ?
C76 N10 C80 120.6(5) . . ?
C79 N10 C80 119.1(5) . . ?
N10 C79 H79 109.5 . . ?
N10 C79 H79A 109.5 . . ?
H79 C79 H79A 109.5 . . ?
N10 C79 H79B 109.5 . . ?
H79 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N10 C80 H80 109.5 . . ?
N10 C80 H80A 109.5 . . ?
H80 C80 H80A 109.5 . . ?
N10 C80 H80B 109.5 . . ?
H80 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
F9 C81 F8 106.1(5) . . ?
F9 C81 F7 106.1(6) . . ?
F8 C81 F7 105.7(5) . . ?
F9 C81 C57 113.7(5) . . ?
F8 C81 C57 112.2(5) . . ?
F7 C81 C57 112.5(5) . . ?
F10 C82 F11 107.7(5) . . ?
F10 C82 F12 104.6(5) . . ?
F11 C82 F12 105.6(5) . . ?
F10 C82 C70 113.2(5) . . ?
F11 C82 C70 112.5(6) . . ?
F12 C82 C70 112.7(5) . . ?
C101 P2 C89 110.9(3) . . ?
C101 P2 C83 108.4(3) . . ?
C89 P2 C83 110.2(3) . . ?
C101 P2 C95 106.9(3) . . ?
C89 P2 C95 111.4(3) . . ?
C83 P2 C95 108.9(3) . . ?
C84 C83 C88 121.4(5) . . ?
C84 C83 P2 119.9(4) . . ?
C88 C83 P2 118.4(4) . . ?
C83 C84 C85 119.5(6) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
C84 C85 C86 119.4(6) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C87 C86 C85 121.2(6) . . ?
C87 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C86 C87 C88 119.2(5) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C87 C88 C83 119.2(5) . . ?
C87 C88 H88 120.4 . . ?
C83 C88 H88 120.4 . . ?
C94 C89 C90 119.5(5) . . ?
C94 C89 P2 121.0(4) . . ?
C90 C89 P2 119.5(4) . . ?
C91 C90 C89 119.3(6) . . ?
C91 C90 H90 120.3 . . ?
C89 C90 H90 120.3 . . ?
C92 C91 C90 120.7(6) . . ?
C92 C91 H91 119.6 . . ?
C90 C91 H91 119.6 . . ?
C91 C92 C93 120.3(6) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C94 C93 C92 119.4(6) . . ?
C94 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?
C93 C94 C89 120.7(6) . . ?
C93 C94 H94 119.6 . . ?
C89 C94 H94 119.6 . . ?
C100 C95 C96 119.5(5) . . ?
C100 C95 P2 118.8(4) . . ?
C96 C95 P2 121.6(4) . . ?
C97 C96 C95 119.6(5) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C96 C97 C98 120.6(5) . . ?
C96 C97 H97 119.7 . . ?
C98 C97 H97 119.7 . . ?
C97 C98 C99 119.7(5) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
C100 C99 C98 120.6(5) . . ?
C100 C99 H99 119.7 . . ?
C98 C99 H99 119.7 . . ?
C99 C100 C95 120.0(5) . . ?
C99 C100 H100 120.0 . . ?
C95 C100 H100 120.0 . . ?
C102 C101 C106 120.1(5) . . ?
C102 C101 P2 119.4(4) . . ?
C106 C101 P2 120.3(4) . . ?
C103 C102 C101 119.5(6) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C104 C103 C102 119.9(6) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.4(6) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C106 121.3(6) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 H105 119.3 . . ?
C105 C106 C101 118.7(6) . . ?
C105 C106 H106 120.7 . . ?
C101 C106 H106 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 C2 -176.8(4) . . . . ?
Ru1 O1 C1 C6 6.5(7) . . . . ?
O1 C1 C2 C3 -178.3(5) . . . . ?
C6 C1 C2 C3 -1.3(8) . . . . ?
C1 C2 C3 C4 1.3(9) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C2 C3 C4 C28 176.5(6) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C28 C4 C5 C6 -177.4(5) . . . . ?
C4 C5 C6 C1 0.5(8) . . . . ?
C4 C5 C6 C7 -177.6(5) . . . . ?
O1 C1 C6 C5 177.0(5) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
O1 C1 C6 C7 -5.1(9) . . . . ?
C2 C1 C6 C7 178.2(5) . . . . ?
C8 N3 C7 O3 8.0(8) . . . . ?
Ru1 N3 C7 O3 -154.4(5) . . . . ?
C8 N3 C7 C6 -172.6(5) . . . . ?
Ru1 N3 C7 C6 25.0(7) . . . . ?
C5 C6 C7 O3 -14.9(7) . . . . ?
C1 C6 C7 O3 167.2(5) . . . . ?
C5 C6 C7 N3 165.6(5) . . . . ?
C1 C6 C7 N3 -12.3(8) . . . . ?
C7 N3 C8 C9 23.5(8) . . . . ?
Ru1 N3 C8 C9 -172.3(5) . . . . ?
C7 N3 C8 C13 -157.5(5) . . . . ?
Ru1 N3 C8 C13 6.8(6) . . . . ?
C13 C8 C9 C10 1.1(9) . . . . ?
N3 C8 C9 C10 -179.9(5) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C9 C10 C11 C12 -2.7(9) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C11 C12 C13 N4 176.4(5) . . . . ?
C11 C12 C13 C8 1.1(7) . . . . ?
C14 N4 C13 C12 12.4(8) . . . . ?
Ru1 N4 C13 C12 173.7(4) . . . . ?
C14 N4 C13 C8 -172.2(5) . . . . ?
Ru1 N4 C13 C8 -10.9(5) . . . . ?
C9 C8 C13 C12 -2.3(8) . . . . ?
N3 C8 C13 C12 178.5(4) . . . . ?
C9 C8 C13 N4 -178.1(5) . . . . ?
N3 C8 C13 N4 2.8(7) . . . . ?
C13 N4 C14 O4 8.8(8) . . . . ?
Ru1 N4 C14 O4 -150.6(4) . . . . ?
C13 N4 C14 C15 -166.4(4) . . . . ?
Ru1 N4 C14 C15 34.2(6) . . . . ?
O4 C14 C15 C16 -23.6(7) . . . . ?
N4 C14 C15 C16 151.9(4) . . . . ?
O4 C14 C15 C20 158.0(5) . . . . ?
N4 C14 C15 C20 -26.5(8) . . . . ?
C20 C15 C16 C17 0.9(7) . . . . ?
C14 C15 C16 C17 -177.6(5) . . . . ?
C15 C16 C17 C18 -2.7(8) . . . . ?
C15 C16 C17 C29 176.7(5) . . . . ?
C16 C17 C18 C19 2.2(8) . . . . ?
C29 C17 C18 C19 -177.1(5) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
Ru1 O2 C20 C19 -164.3(4) . . . . ?
Ru1 O2 C20 C15 17.3(7) . . . . ?
C18 C19 C20 O2 179.8(5) . . . . ?
C18 C19 C20 C15 -1.7(8) . . . . ?
C16 C15 C20 O2 179.6(5) . . . . ?
C14 C15 C20 O2 -2.1(8) . . . . ?
C16 C15 C20 C19 1.2(7) . . . . ?
C14 C15 C20 C19 179.6(5) . . . . ?
C25 N2 C21 C22 -0.3(10) . . . . ?
Ru1 N2 C21 C22 177.7(5) . . . . ?
N2 C21 C22 C23 1.4(11) . . . . ?
C21 C22 C23 N5 178.6(6) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
N5 C23 C24 C25 -179.5(5) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C21 N2 C25 C24 -0.7(9) . . . . ?
Ru1 N2 C25 C24 -178.5(4) . . . . ?
C23 C24 C25 N2 0.5(9) . . . . ?
C22 C23 N5 C27 -173.6(6) . . . . ?
C24 C23 N5 C27 6.4(9) . . . . ?
C22 C23 N5 C26 6.4(9) . . . . ?
C24 C23 N5 C26 -173.5(6) . . . . ?
C5 C4 C28 F3 -29.7(9) . . . . ?
C3 C4 C28 F3 153.4(6) . . . . ?
C5 C4 C28 F2 -152.0(6) . . . . ?
C3 C4 C28 F2 31.1(8) . . . . ?
C5 C4 C28 F1 89.9(7) . . . . ?
C3 C4 C28 F1 -87.0(8) . . . . ?
C16 C17 C29 F4 -38.3(7) . . . . ?
C18 C17 C29 F4 141.1(5) . . . . ?
C16 C17 C29 F6 -159.0(5) . . . . ?
C18 C17 C29 F6 20.3(8) . . . . ?
C16 C17 C29 F5 81.5(7) . . . . ?
C18 C17 C29 F5 -99.2(6) . . . . ?
C48 P1 C30 C35 -72.2(5) . . . . ?
C42 P1 C30 C35 170.0(4) . . . . ?
C36 P1 C30 C35 49.5(5) . . . . ?
C48 P1 C30 C31 103.0(5) . . . . ?
C42 P1 C30 C31 -14.9(5) . . . . ?
C36 P1 C30 C31 -135.3(5) . . . . ?
C35 C30 C31 C32 -2.9(9) . . . . ?
P1 C30 C31 C32 -178.1(5) . . . . ?
C30 C31 C32 C33 0.7(9) . . . . ?
C31 C32 C33 C34 2.5(9) . . . . ?
C32 C33 C34 C35 -3.6(9) . . . . ?
C31 C30 C35 C34 1.8(9) . . . . ?
P1 C30 C35 C34 177.0(4) . . . . ?
C33 C34 C35 C30 1.4(9) . . . . ?
C48 P1 C36 C41 -127.8(5) . . . . ?
C42 P1 C36 C41 -6.8(5) . . . . ?
C30 P1 C36 C41 111.9(5) . . . . ?
C48 P1 C36 C37 54.5(5) . . . . ?
C42 P1 C36 C37 175.5(4) . . . . ?
C30 P1 C36 C37 -65.8(5) . . . . ?
C41 C36 C37 C38 -4.0(9) . . . . ?
P1 C36 C37 C38 173.7(5) . . . . ?
C36 C37 C38 C39 0.0(10) . . . . ?
C37 C38 C39 C40 2.8(10) . . . . ?
C38 C39 C40 C41 -1.6(10) . . . . ?
C37 C36 C41 C40 5.2(9) . . . . ?
P1 C36 C41 C40 -172.5(5) . . . . ?
C39 C40 C41 C36 -2.4(9) . . . . ?
C48 P1 C42 C47 6.1(5) . . . . ?
C30 P1 C42 C47 123.6(5) . . . . ?
C36 P1 C42 C47 -115.9(5) . . . . ?
C48 P1 C42 C43 -175.1(4) . . . . ?
C30 P1 C42 C43 -57.6(5) . . . . ?
C36 P1 C42 C43 62.9(5) . . . . ?
C47 C42 C43 C44 -1.7(9) . . . . ?
P1 C42 C43 C44 179.5(5) . . . . ?
C42 C43 C44 C45 0.2(9) . . . . ?
C43 C44 C45 C46 1.3(10) . . . . ?
C44 C45 C46 C47 -1.4(10) . . . . ?
C45 C46 C47 C42 -0.1(10) . . . . ?
C43 C42 C47 C46 1.7(9) . . . . ?
P1 C42 C47 C46 -179.5(5) . . . . ?
C42 P1 C48 C49 -83.0(5) . . . . ?
C30 P1 C48 C49 160.2(5) . . . . ?
C36 P1 C48 C49 38.7(6) . . . . ?
C42 P1 C48 C53 93.8(5) . . . . ?
C30 P1 C48 C53 -23.1(6) . . . . ?
C36 P1 C48 C53 -144.5(5) . . . . ?
C53 C48 C49 C50 -1.5(9) . . . . ?
P1 C48 C49 C50 175.3(5) . . . . ?
C48 C49 C50 C51 0.8(9) . . . . ?
C49 C50 C51 C52 -0.6(10) . . . . ?
C50 C51 C52 C53 1.0(12) . . . . ?
C51 C52 C53 C48 -1.7(11) . . . . ?
C49 C48 C53 C52 1.9(10) . . . . ?
P1 C48 C53 C52 -174.9(6) . . . . ?
Ru2 O5 C54 C55 164.9(4) . . . . ?
Ru2 O5 C54 C59 -17.0(7) . . . . ?
O5 C54 C55 C56 177.1(5) . . . . ?
C59 C54 C55 C56 -1.1(8) . . . . ?
C54 C55 C56 C57 0.5(9) . . . . ?
C55 C56 C57 C58 -0.1(8) . . . . ?
C55 C56 C57 C81 178.0(5) . . . . ?
C56 C57 C58 C59 0.3(8) . . . . ?
C81 C57 C58 C59 -177.7(5) . . . . ?
C57 C58 C59 C54 -0.9(8) . . . . ?
C57 C58 C59 C60 178.1(5) . . . . ?
O5 C54 C59 C58 -176.8(5) . . . . ?
C55 C54 C59 C58 1.3(7) . . . . ?
O5 C54 C59 C60 4.3(8) . . . . ?
C55 C54 C59 C60 -177.6(5) . . . . ?
C61 N8 C60 O7 -8.6(8) . . . . ?
Ru2 N8 C60 O7 150.8(4) . . . . ?
C61 N8 C60 C59 167.8(4) . . . . ?
Ru2 N8 C60 C59 -32.8(6) . . . . ?
C58 C59 C60 O7 20.7(7) . . . . ?
C54 C59 C60 O7 -160.4(5) . . . . ?
C58 C59 C60 N8 -155.9(4) . . . . ?
C54 C59 C60 N8 23.0(7) . . . . ?
C60 N8 C61 C66 172.3(4) . . . . ?
Ru2 N8 C61 C66 10.6(5) . . . . ?
C60 N8 C61 C62 -12.3(7) . . . . ?
Ru2 N8 C61 C62 -174.0(4) . . . . ?
C66 C61 C62 C63 -2.3(7) . . . . ?
N8 C61 C62 C63 -177.5(5) . . . . ?
C61 C62 C63 C64 -0.2(8) . . . . ?
C62 C63 C64 C65 1.1(9) . . . . ?
C63 C64 C65 C66 0.5(9) . . . . ?
C62 C61 C66 C65 3.9(7) . . . . ?
N8 C61 C66 C65 179.5(4) . . . . ?
C62 C61 C66 N9 -178.7(4) . . . . ?
N8 C61 C66 N9 -3.1(6) . . . . ?
C64 C65 C66 C61 -3.0(8) . . . . ?
C64 C65 C66 N9 179.8(5) . . . . ?
C67 N9 C66 C61 152.0(5) . . . . ?
Ru2 N9 C66 C61 -6.1(6) . . . . ?
C67 N9 C66 C65 -30.7(8) . . . . ?
Ru2 N9 C66 C65 171.1(4) . . . . ?
C66 N9 C67 O8 -5.2(8) . . . . ?
Ru2 N9 C67 O8 150.5(4) . . . . ?
C66 N9 C67 C68 172.6(4) . . . . ?
Ru2 N9 C67 C68 -31.6(6) . . . . ?
O8 C67 C68 C69 14.8(7) . . . . ?
N9 C67 C68 C69 -163.2(5) . . . . ?
O8 C67 C68 C73 -165.6(5) . . . . ?
N9 C67 C68 C73 16.4(8) . . . . ?
C73 C68 C69 C70 -0.5(8) . . . . ?
C67 C68 C69 C70 179.2(5) . . . . ?
C68 C69 C70 C71 -1.4(8) . . . . ?
C68 C69 C70 C82 175.1(5) . . . . ?
C69 C70 C71 C72 1.5(8) . . . . ?
C82 C70 C71 C72 -175.1(5) . . . . ?
C70 C71 C72 C73 0.4(9) . . . . ?
Ru2 O6 C73 C72 175.5(4) . . . . ?
Ru2 O6 C73 C68 -6.2(7) . . . . ?
C71 C72 C73 O6 176.2(5) . . . . ?
C71 C72 C73 C68 -2.3(8) . . . . ?
C69 C68 C73 O6 -176.0(5) . . . . ?
C67 C68 C73 O6 4.4(9) . . . . ?
C69 C68 C73 C72 2.3(7) . . . . ?
C67 C68 C73 C72 -177.3(5) . . . . ?
C78 N7 C74 C75 -1.3(9) . . . . ?
Ru2 N7 C74 C75 -178.3(5) . . . . ?
N7 C74 C75 C76 1.2(11) . . . . ?
C74 C75 C76 N10 -179.5(6) . . . . ?
C74 C75 C76 C77 -0.6(9) . . . . ?
N10 C76 C77 C78 179.1(6) . . . . ?
C75 C76 C77 C78 0.2(8) . . . . ?
C74 N7 C78 C77 0.8(8) . . . . ?
Ru2 N7 C78 C77 177.5(4) . . . . ?
C76 C77 C78 N7 -0.3(9) . . . . ?
C75 C76 N10 C79 -6.2(9) . . . . ?
C77 C76 N10 C79 174.9(6) . . . . ?
C75 C76 N10 C80 174.1(7) . . . . ?
C77 C76 N10 C80 -4.8(9) . . . . ?
C58 C57 C81 F9 20.8(8) . . . . ?
C56 C57 C81 F9 -157.2(6) . . . . ?
C58 C57 C81 F8 141.2(6) . . . . ?
C56 C57 C81 F8 -36.9(8) . . . . ?
C58 C57 C81 F7 -99.8(7) . . . . ?
C56 C57 C81 F7 82.2(7) . . . . ?
C69 C70 C82 F10 20.3(8) . . . . ?
C71 C70 C82 F10 -163.2(5) . . . . ?
C69 C70 C82 F11 142.6(5) . . . . ?
C71 C70 C82 F11 -40.9(7) . . . . ?
C69 C70 C82 F12 -98.1(6) . . . . ?
C71 C70 C82 F12 78.4(7) . . . . ?
C101 P2 C83 C84 -105.5(5) . . . . ?
C89 P2 C83 C84 133.0(5) . . . . ?
C95 P2 C83 C84 10.5(6) . . . . ?
C101 P2 C83 C88 68.6(5) . . . . ?
C89 P2 C83 C88 -52.9(5) . . . . ?
C95 P2 C83 C88 -175.4(4) . . . . ?
C88 C83 C84 C85 -0.7(10) . . . . ?
P2 C83 C84 C85 173.2(6) . . . . ?
C83 C84 C85 C86 -1.5(12) . . . . ?
C84 C85 C86 C87 1.8(13) . . . . ?
C85 C86 C87 C88 0.1(12) . . . . ?
C86 C87 C88 C83 -2.3(9) . . . . ?
C84 C83 C88 C87 2.6(9) . . . . ?
P2 C83 C88 C87 -171.4(5) . . . . ?
C101 P2 C89 C94 4.2(6) . . . . ?
C83 P2 C89 C94 124.2(5) . . . . ?
C95 P2 C89 C94 -114.8(5) . . . . ?
C101 P2 C89 C90 -177.6(5) . . . . ?
C83 P2 C89 C90 -57.5(5) . . . . ?
C95 P2 C89 C90 63.5(5) . . . . ?
C94 C89 C90 C91 2.2(9) . . . . ?
P2 C89 C90 C91 -176.1(5) . . . . ?
C89 C90 C91 C92 -2.3(10) . . . . ?
C90 C91 C92 C93 1.1(11) . . . . ?
C91 C92 C93 C94 0.2(13) . . . . ?
C92 C93 C94 C89 -0.2(13) . . . . ?
C90 C89 C94 C93 -0.9(11) . . . . ?
P2 C89 C94 C93 177.3(6) . . . . ?
C101 P2 C95 C100 15.6(5) . . . . ?
C89 P2 C95 C100 137.0(5) . . . . ?
C83 P2 C95 C100 -101.3(5) . . . . ?
C101 P2 C95 C96 -168.2(5) . . . . ?
C89 P2 C95 C96 -46.9(5) . . . . ?
C83 P2 C95 C96 74.8(5) . . . . ?
C100 C95 C96 C97 -2.0(8) . . . . ?
P2 C95 C96 C97 -178.1(4) . . . . ?
C95 C96 C97 C98 0.5(9) . . . . ?
C96 C97 C98 C99 1.1(9) . . . . ?
C97 C98 C99 C100 -1.1(9) . . . . ?
C98 C99 C100 C95 -0.4(9) . . . . ?
C96 C95 C100 C99 2.0(9) . . . . ?
P2 C95 C100 C99 178.2(5) . . . . ?
C89 P2 C101 C102 -60.4(5) . . . . ?
C83 P2 C101 C102 178.5(5) . . . . ?
C95 P2 C101 C102 61.2(5) . . . . ?
C89 P2 C101 C106 125.3(5) . . . . ?
C83 P2 C101 C106 4.2(5) . . . . ?
C95 P2 C101 C106 -113.1(5) . . . . ?
C106 C101 C102 C103 -1.0(9) . . . . ?
P2 C101 C102 C103 -175.3(5) . . . . ?
C101 C102 C103 C104 1.2(10) . . . . ?
C102 C103 C104 C105 -0.7(10) . . . . ?
C103 C104 C105 C106 0.1(11) . . . . ?
C104 C105 C106 C101 0.0(10) . . . . ?
C102 C101 C106 C105 0.5(9) . . . . ?
P2 C101 C106 C105 174.7(5) . . . . ?

_refine_diff_density_max         2.306
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.094


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methyl t-butyl ether vapor'
