# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_Abi3903b_0m
_database_code_depnum_ccdc_archive 'CCDC 2018088'
loop_
_audit_author_name
_audit_author_address
'Jordi Benet-Buchholz'
;Institute of Chemical Research of Catalonia ICIQ
Spain
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H64 Cl12 N12 O0 Ru2'
_chemical_formula_weight         1772.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.6462(13)
_cell_length_b                   9.5942(13)
_cell_length_c                   17.992(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.317(5)
_cell_angle_gamma                90
_cell_volume                     1818.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2834
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      23.75

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.911
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5538
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
; 
 TWINABS Version 2014/4 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            14827
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.144
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6104
_reflns_number_gt                4989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.998

_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 APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0516P)²] 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   0.02(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6104
_refine_ls_number_parameters     463
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.47865(6) 0.58316(8) 0.25188(4) 0.01937(19) Uani 1 1 d . . . . .
N1 N 0.5333(7) 0.6933(8) 0.3591(4) 0.0233(18) Uani 1 1 d . . . . .
N2 N 0.5562(7) 0.4318(8) 0.3140(4) 0.0233(18) Uani 1 1 d . . . . .
N3 N 0.4616(7) 0.4275(8) 0.1805(4) 0.0217(17) Uani 1 1 d . . . . .
N4 N 0.3852(7) 0.6881(8) 0.1508(4) 0.0191(16) Uani 1 1 d . . . . .
N5 N 0.6500(7) 0.6467(7) 0.2190(4) 0.0183(17) Uani 1 1 d . . . . .
N6 N 0.3011(7) 0.5487(8) 0.2849(4) 0.0221(19) Uani 1 1 d . . . . .
C1 C 0.5221(8) 0.8225(11) 0.3822(6) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.4776 0.8880 0.3485 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5737(9) 0.8673(11) 0.4551(6) 0.032(2) Uani 1 1 d . U . . .
H2 H 0.5659 0.9620 0.4691 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6345(10) 0.7747(11) 0.5049(6) 0.032(2) Uani 1 1 d . U . . .
H3 H 0.6677 0.8041 0.5543 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6484(9) 0.6342(11) 0.4832(5) 0.028(2) Uani 1 1 d . U . . .
C5 C 0.5968(8) 0.5994(13) 0.4092(5) 0.027(2) Uani 1 1 d . U . . .
C6 C 0.6078(9) 0.4600(11) 0.3861(5) 0.027(2) Uani 1 1 d . U . . .
C7 C 0.6682(9) 0.3545(11) 0.4327(6) 0.028(2) Uani 1 1 d . U . . .
C8 C 0.7200(9) 0.3959(11) 0.5073(6) 0.033(2) Uani 1 1 d . U . . .
H8 H 0.7629 0.3290 0.5407 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7089(9) 0.5278(11) 0.5309(5) 0.033(2) Uani 1 1 d . U . . .
H9 H 0.7427 0.5509 0.5812 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6704(9) 0.2206(11) 0.4028(6) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.7079 0.1467 0.4334 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6184(8) 0.1937(11) 0.3286(5) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.6223 0.1026 0.3082 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5601(8) 0.3026(10) 0.2842(5) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.5031(8) 0.3017(10) 0.2044(5) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.4938(8) 0.1894(10) 0.1536(5) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.5226 0.0992 0.1697 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4417(8) 0.2131(9) 0.0797(5) 0.022(2) Uani 1 1 d . . . . .
H15 H 0.4336 0.1378 0.0450 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4004(8) 0.3471(10) 0.0551(5) 0.023(2) Uani 1 1 d . . . . .
C17 C 0.4131(8) 0.4525(10) 0.1092(5) 0.020(2) Uani 1 1 d . . . . .
C18 C 0.3705(7) 0.5925(12) 0.0924(4) 0.0212(18) Uani 1 1 d . . . . .
C19 C 0.3168(8) 0.6230(9) 0.0181(5) 0.019(2) Uani 1 1 d . . . . .
C20 C 0.3075(8) 0.5141(10) -0.0362(5) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.2726 0.5356 -0.0865 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3455(9) 0.3823(11) -0.0202(5) 0.028(2) Uani 1 1 d . . . . .
H21 H 0.3360 0.3132 -0.0584 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2739(9) 0.7596(11) 0.0037(6) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.2346 0.7862 -0.0451 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2896(8) 0.8543(10) 0.0614(5) 0.026(2) Uani 1 1 d . . . . .
H23 H 0.2632 0.9481 0.0521 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3439(8) 0.8149(9) 0.1341(5) 0.022(2) Uani 1 1 d . . . . .
H24 H 0.3512 0.8828 0.1729 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6840(9) 0.7809(10) 0.2250(5) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.6288 0.8436 0.2452 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7927(9) 0.8341(10) 0.2039(5) 0.024(2) Uani 1 1 d . . . . .
H26 H 0.8109 0.9309 0.2092 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8760(8) 0.7449(10) 0.1748(5) 0.025(2) Uani 1 1 d . . . . .
C28 C 0.8425(8) 0.6057(11) 0.1679(5) 0.029(2) Uani 1 1 d . . . . .
H28 H 0.8962 0.5412 0.1477 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7309(8) 0.5609(10) 0.1905(5) 0.025(2) Uani 1 1 d . . . . .
H29 H 0.7102 0.4647 0.1857 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9957(9) 0.8008(11) 0.1495(6) 0.035(2) Uani 1 1 d . . . . .
H30A H 1.0467 0.7230 0.1351 0.052 Uiso 1 1 calc R U . . .
H30B H 1.0447 0.8528 0.1908 0.052 Uiso 1 1 calc R U . . .
H30C H 0.9732 0.8628 0.1064 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2489(9) 0.4226(10) 0.2914(5) 0.024(2) Uani 1 1 d . . . . .
H31 H 0.2969 0.3428 0.2817 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1302(9) 0.4020(12) 0.3113(5) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.0957 0.3108 0.3124 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0613(8) 0.5186(10) 0.3297(5) 0.022(2) Uani 1 1 d . . . . .
C34 C 0.1147(9) 0.6472(11) 0.3234(5) 0.025(2) Uani 1 1 d . . . . .
H34 H 0.0704 0.7287 0.3347 0.030 Uiso 1 1 calc R U . . .
C35 C 0.2325(9) 0.6590(10) 0.3006(5) 0.023(2) Uani 1 1 d . . . . .
H35 H 0.2666 0.7496 0.2958 0.027 Uiso 1 1 calc R U . . .
C36 C -0.0691(9) 0.5018(11) 0.3540(6) 0.034(2) Uani 1 1 d . . . . .
H36A H -0.1184 0.5873 0.3423 0.050 Uiso 1 1 calc R U . . .
H36B H -0.0593 0.4842 0.4081 0.050 Uiso 1 1 calc R U . . .
H36C H -0.1134 0.4233 0.3270 0.050 Uiso 1 1 calc R U . . .
C1S C 0.0903(10) 0.2278(11) 0.1221(6) 0.035(3) Uani 1 1 d . . . . .
H1SA H 0.1725 0.1967 0.1500 0.042 Uiso 1 1 calc R U . . .
H1SB H 0.0239 0.2124 0.1545 0.042 Uiso 1 1 calc R U . . .
Cl1S Cl 0.0545(3) 0.1303(3) 0.03846(17) 0.0469(8) Uani 1 1 d . . . . .
Cl2S Cl 0.0985(2) 0.4082(3) 0.10020(16) 0.0396(7) Uani 1 1 d . . . . .
C2S C 1.0310(10) 0.5645(12) 0.6249(5) 0.041(3) Uani 1 1 d . . . . .
H2SA H 1.0851 0.6124 0.6666 0.049 Uiso 1 1 calc R U . . .
H2SB H 0.9509 0.5369 0.6428 0.049 Uiso 1 1 calc R U . . .
Cl3S Cl 0.9971(3) 0.6797(3) 0.54739(17) 0.0437(7) Uani 1 1 d . . . . .
Cl4S Cl 1.1102(3) 0.4141(3) 0.59818(17) 0.0471(7) Uani 1 1 d . . . . .
Cl5S Cl 0.7125(2) 0.5486(2) 0.72419(13) 0.0360(7) Uani 1 1 d . . . . .
Cl6S Cl 0.8225(2) 0.2101(2) 0.20596(13) 0.0272(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.942(7) . ?
Ru1 N3 1.960(7) . ?
Ru1 N6 2.088(7) . ?
Ru1 N5 2.088(7) . ?
Ru1 N4 2.188(8) . ?
Ru1 N1 2.202(8) . ?
N1 C1 1.319(12) . ?
N1 C5 1.380(12) . ?
N2 C12 1.354(12) . ?
N2 C6 1.361(12) . ?
N3 C17 1.334(11) . ?
N3 C13 1.335(11) . ?
N4 C24 1.313(11) . ?
N4 C18 1.387(12) . ?
N5 C25 1.337(11) . ?
N5 C29 1.346(11) . ?
N6 C35 1.339(11) . ?
N6 C31 1.344(12) . ?
C1 C2 1.413(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(12) . ?
C4 C9 1.426(13) . ?
C5 C6 1.411(15) . ?
C6 C7 1.409(13) . ?
C7 C10 1.394(14) . ?
C7 C8 1.431(14) . ?
C8 C9 1.346(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.394(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.475(13) . ?
C13 C14 1.407(13) . ?
C14 C15 1.384(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(12) . ?
C16 C21 1.435(13) . ?
C17 C18 1.436(14) . ?
C18 C19 1.406(12) . ?
C19 C22 1.400(13) . ?
C19 C20 1.424(12) . ?
C20 C21 1.346(14) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.372(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(13) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.367(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(14) . ?
C27 C30 1.511(12) . ?
C28 C29 1.378(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.377(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(13) . ?
C33 C36 1.522(13) . ?
C34 C35 1.379(13) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C1S Cl1S 1.766(11) . ?
C1S Cl2S 1.780(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl4S 1.773(12) . ?
C2S Cl3S 1.774(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N3 78.4(3) . . ?
N2 Ru1 N6 92.6(3) . . ?
N3 Ru1 N6 93.6(3) . . ?
N2 Ru1 N5 93.8(3) . . ?
N3 Ru1 N5 92.2(3) . . ?
N6 Ru1 N5 172.1(3) . . ?
N2 Ru1 N4 157.9(3) . . ?
N3 Ru1 N4 79.5(3) . . ?
N6 Ru1 N4 89.3(3) . . ?
N5 Ru1 N4 86.6(3) . . ?
N2 Ru1 N1 79.5(3) . . ?
N3 Ru1 N1 157.9(3) . . ?
N6 Ru1 N1 87.8(3) . . ?
N5 Ru1 N1 88.7(3) . . ?
N4 Ru1 N1 122.5(3) . . ?
C1 N1 C5 117.8(8) . . ?
C1 N1 Ru1 134.6(7) . . ?
C5 N1 Ru1 107.5(6) . . ?
C12 N2 C6 121.9(8) . . ?
C12 N2 Ru1 119.4(6) . . ?
C6 N2 Ru1 118.7(7) . . ?
C17 N3 C13 122.4(8) . . ?
C17 N3 Ru1 118.7(6) . . ?
C13 N3 Ru1 118.9(6) . . ?
C24 N4 C18 116.2(8) . . ?
C24 N4 Ru1 135.5(6) . . ?
C18 N4 Ru1 108.3(6) . . ?
C25 N5 C29 116.0(8) . . ?
C25 N5 Ru1 119.7(6) . . ?
C29 N5 Ru1 124.3(6) . . ?
C35 N6 C31 116.6(8) . . ?
C35 N6 Ru1 118.6(6) . . ?
C31 N6 Ru1 124.8(6) . . ?
N1 C1 C2 122.5(10) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.9(10) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.9(9) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 116.4(10) . . ?
C5 C4 C9 118.8(10) . . ?
C3 C4 C9 124.8(9) . . ?
N1 C5 C4 123.5(10) . . ?
N1 C5 C6 118.7(8) . . ?
C4 C5 C6 117.8(9) . . ?
N2 C6 C7 120.8(9) . . ?
N2 C6 C5 115.5(9) . . ?
C7 C6 C5 123.8(9) . . ?
C10 C7 C6 117.6(9) . . ?
C10 C7 C8 126.3(9) . . ?
C6 C7 C8 116.1(10) . . ?
C9 C8 C7 121.2(10) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 122.4(10) . . ?
C8 C9 H9 118.8 . . ?
C4 C9 H9 118.8 . . ?
C11 C10 C7 121.0(10) . . ?
C11 C10 H10 119.5 . . ?
C7 C10 H10 119.5 . . ?
C10 C11 C12 119.2(10) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 119.5(9) . . ?
N2 C12 C13 111.0(8) . . ?
C11 C12 C13 129.4(9) . . ?
N3 C13 C14 119.6(8) . . ?
N3 C13 C12 112.2(8) . . ?
C14 C13 C12 128.1(9) . . ?
C15 C14 C13 118.7(9) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 121.0(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 116.6(9) . . ?
C17 C16 C21 118.2(9) . . ?
C15 C16 C21 125.2(9) . . ?
N3 C17 C16 121.7(9) . . ?
N3 C17 C18 115.9(8) . . ?
C16 C17 C18 122.4(8) . . ?
N4 C18 C19 124.7(10) . . ?
N4 C18 C17 117.5(7) . . ?
C19 C18 C17 117.8(9) . . ?
C22 C19 C18 116.6(9) . . ?
C22 C19 C20 124.8(9) . . ?
C18 C19 C20 118.5(9) . . ?
C21 C20 C19 123.6(9) . . ?
C21 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C20 C21 C16 119.5(9) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C23 C22 C19 118.6(9) . . ?
C23 C22 H22 120.7 . . ?
C19 C22 H22 120.7 . . ?
C22 C23 C24 121.1(9) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
N4 C24 C23 122.8(9) . . ?
N4 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N5 C25 C26 124.6(9) . . ?
N5 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C25 C26 C27 119.1(9) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 117.2(8) . . ?
C28 C27 C30 122.2(9) . . ?
C26 C27 C30 120.5(9) . . ?
C29 C28 C27 119.8(9) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
N5 C29 C28 123.2(9) . . ?
N5 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 124.0(9) . . ?
N6 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C31 C32 C33 118.5(9) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 117.4(8) . . ?
C34 C33 C36 121.7(8) . . ?
C32 C33 C36 120.9(9) . . ?
C33 C34 C35 120.3(8) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
N6 C35 C34 123.0(9) . . ?
N6 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1S C1S Cl2S 109.7(6) . . ?
Cl1S C1S H1SA 109.7 . . ?
Cl2S C1S H1SA 109.7 . . ?
Cl1S C1S H1SB 109.7 . . ?
Cl2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl4S C2S Cl3S 110.2(5) . . ?
Cl4S C2S H2SA 109.6 . . ?
Cl3S C2S H2SA 109.6 . . ?
Cl4S C2S H2SB 109.6 . . ?
Cl3S C2S H2SB 109.6 . . ?
H2SA C2S H2SB 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.9(13) . . . . ?
Ru1 N1 C1 C2 -176.2(7) . . . . ?
N1 C1 C2 C3 -1.9(14) . . . . ?
C1 C2 C3 C4 1.4(14) . . . . ?
C2 C3 C4 C5 0.0(13) . . . . ?
C2 C3 C4 C9 -179.2(9) . . . . ?
C1 N1 C5 C4 0.7(12) . . . . ?
Ru1 N1 C5 C4 178.5(7) . . . . ?
C1 N1 C5 C6 178.9(8) . . . . ?
Ru1 N1 C5 C6 -3.3(9) . . . . ?
C3 C4 C5 N1 -1.1(12) . . . . ?
C9 C4 C5 N1 178.2(8) . . . . ?
C3 C4 C5 C6 -179.3(8) . . . . ?
C9 C4 C5 C6 0.0(12) . . . . ?
C12 N2 C6 C7 0.2(13) . . . . ?
Ru1 N2 C6 C7 -178.2(7) . . . . ?
C12 N2 C6 C5 179.8(8) . . . . ?
Ru1 N2 C6 C5 1.4(10) . . . . ?
N1 C5 C6 N2 1.6(12) . . . . ?
C4 C5 C6 N2 179.9(7) . . . . ?
N1 C5 C6 C7 -178.7(8) . . . . ?
C4 C5 C6 C7 -0.4(13) . . . . ?
N2 C6 C7 C10 -1.4(13) . . . . ?
C5 C6 C7 C10 179.0(8) . . . . ?
N2 C6 C7 C8 179.6(8) . . . . ?
C5 C6 C7 C8 0.0(14) . . . . ?
C10 C7 C8 C9 -177.9(9) . . . . ?
C6 C7 C8 C9 1.0(14) . . . . ?
C7 C8 C9 C4 -1.5(15) . . . . ?
C5 C4 C9 C8 1.0(14) . . . . ?
C3 C4 C9 C8 -179.8(10) . . . . ?
C6 C7 C10 C11 2.1(14) . . . . ?
C8 C7 C10 C11 -179.0(9) . . . . ?
C7 C10 C11 C12 -1.7(13) . . . . ?
C6 N2 C12 C11 0.4(12) . . . . ?
Ru1 N2 C12 C11 178.7(6) . . . . ?
C6 N2 C12 C13 -177.2(7) . . . . ?
Ru1 N2 C12 C13 1.2(9) . . . . ?
C10 C11 C12 N2 0.4(12) . . . . ?
C10 C11 C12 C13 177.5(9) . . . . ?
C17 N3 C13 C14 -1.4(13) . . . . ?
Ru1 N3 C13 C14 -178.8(6) . . . . ?
C17 N3 C13 C12 176.1(7) . . . . ?
Ru1 N3 C13 C12 -1.2(10) . . . . ?
N2 C12 C13 N3 0.1(10) . . . . ?
C11 C12 C13 N3 -177.2(8) . . . . ?
N2 C12 C13 C14 177.4(8) . . . . ?
C11 C12 C13 C14 0.1(15) . . . . ?
N3 C13 C14 C15 0.2(12) . . . . ?
C12 C13 C14 C15 -176.9(8) . . . . ?
C13 C14 C15 C16 1.0(13) . . . . ?
C14 C15 C16 C17 -1.0(13) . . . . ?
C14 C15 C16 C21 179.9(8) . . . . ?
C13 N3 C17 C16 1.4(13) . . . . ?
Ru1 N3 C17 C16 178.8(6) . . . . ?
C13 N3 C17 C18 179.0(7) . . . . ?
Ru1 N3 C17 C18 -3.6(10) . . . . ?
C15 C16 C17 N3 -0.2(13) . . . . ?
C21 C16 C17 N3 179.0(8) . . . . ?
C15 C16 C17 C18 -177.6(8) . . . . ?
C21 C16 C17 C18 1.6(13) . . . . ?
C24 N4 C18 C19 0.7(12) . . . . ?
Ru1 N4 C18 C19 -178.4(6) . . . . ?
C24 N4 C18 C17 -179.2(7) . . . . ?
Ru1 N4 C18 C17 1.7(8) . . . . ?
N3 C17 C18 N4 0.9(11) . . . . ?
C16 C17 C18 N4 178.5(8) . . . . ?
N3 C17 C18 C19 -178.9(7) . . . . ?
C16 C17 C18 C19 -1.4(12) . . . . ?
N4 C18 C19 C22 -1.1(12) . . . . ?
C17 C18 C19 C22 178.8(7) . . . . ?
N4 C18 C19 C20 -179.9(7) . . . . ?
C17 C18 C19 C20 0.0(11) . . . . ?
C22 C19 C20 C21 -177.5(9) . . . . ?
C18 C19 C20 C21 1.1(13) . . . . ?
C19 C20 C21 C16 -0.9(14) . . . . ?
C17 C16 C21 C20 -0.4(13) . . . . ?
C15 C16 C21 C20 178.7(9) . . . . ?
C18 C19 C22 C23 1.6(12) . . . . ?
C20 C19 C22 C23 -179.7(8) . . . . ?
C19 C22 C23 C24 -1.9(13) . . . . ?
C18 N4 C24 C23 -0.9(12) . . . . ?
Ru1 N4 C24 C23 177.9(6) . . . . ?
C22 C23 C24 N4 1.6(14) . . . . ?
C29 N5 C25 C26 0.4(13) . . . . ?
Ru1 N5 C25 C26 -178.8(7) . . . . ?
N5 C25 C26 C27 -0.6(14) . . . . ?
C25 C26 C27 C28 0.7(13) . . . . ?
C25 C26 C27 C30 178.8(8) . . . . ?
C26 C27 C28 C29 -0.7(13) . . . . ?
C30 C27 C28 C29 -178.7(9) . . . . ?
C25 N5 C29 C28 -0.4(13) . . . . ?
Ru1 N5 C29 C28 178.8(7) . . . . ?
C27 C28 C29 N5 0.6(14) . . . . ?
C35 N6 C31 C32 1.5(13) . . . . ?
Ru1 N6 C31 C32 -178.2(7) . . . . ?
N6 C31 C32 C33 -3.5(15) . . . . ?
C31 C32 C33 C34 3.0(14) . . . . ?
C31 C32 C33 C36 -178.5(9) . . . . ?
C32 C33 C34 C35 -0.9(14) . . . . ?
C36 C33 C34 C35 -179.4(9) . . . . ?
C31 N6 C35 C34 0.8(13) . . . . ?
Ru1 N6 C35 C34 -179.5(7) . . . . ?
C33 C34 C35 N6 -1.1(15) . . . . ?

_refine_diff_density_max         1.148
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.108

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

data_mo_Abi914_0m
_database_code_depnum_ccdc_archive 'CCDC 2018089'
loop_
_audit_author_name
_audit_author_address
'Jordi Benet-Buchholz'
;Institute of Chemical Research of Catalonia ICIQ
Spain
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-11-03 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            'C33.60 H27.80 F6 N5 O7.80 Ru S2'
_chemical_formula_weight         905.60

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.8599(17)
_cell_length_b                   13.0679(9)
_cell_length_c                   26.5063(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.5948(19)
_cell_angle_gamma                90
_cell_volume                     8248.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      29.16

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             3654
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4689
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            64035
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.710
_diffrn_reflns_theta_max         27.922
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9835
_reflns_number_gt                7326
_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 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1237P)²+39.0072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9835
_refine_ls_number_parameters     912
_refine_ls_number_restraints     2080
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.2302
_refine_ls_wR_factor_gt          0.2088
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.089
_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 0.31123(2) 0.87050(3) 0.37188(2) 0.04034(16) Uani 1 1 d . . . . .
O1 O 0.22301(16) 0.8652(2) 0.37078(14) 0.0464(8) Uani 1 1 d . . . . .
H1OH H 0.198019 0.847080 0.349231 0.070 Uiso 1 1 d R U . . .
H2OH H 0.199786 0.922560 0.377921 0.070 Uiso 1 1 d R U . . .
N1 N 0.3171(10) 1.0197(11) 0.4085(5) 0.041(2) Uani 0.31(2) 1 d D U P A 1
N2 N 0.3249(10) 0.8332(10) 0.4440(6) 0.042(2) Uani 0.31(2) 1 d D U P A 1
C1 C 0.3119(11) 1.1146(12) 0.3890(6) 0.044(2) Uani 0.31(2) 1 d D U P A 1
H1 H 0.307121 1.123720 0.353419 0.052 Uiso 0.31(2) 1 calc R U P A 1
C2 C 0.3138(11) 1.2020(12) 0.4217(6) 0.049(2) Uani 0.31(2) 1 d D U P A 1
H2 H 0.311342 1.268811 0.407667 0.059 Uiso 0.31(2) 1 calc R U P A 1
C3 C 0.3188(11) 1.1902(10) 0.4722(6) 0.050(2) Uani 0.31(2) 1 d D U P A 1
H3 H 0.320151 1.248642 0.493496 0.061 Uiso 0.31(2) 1 calc R U P A 1
C4 C 0.3194(8) 1.0082(9) 0.4604(4) 0.043(2) Uani 0.31(2) 1 d DG U P A 1
C5 C 0.3223(9) 1.0901(8) 0.4939(5) 0.050(2) Uani 0.31(2) 1 d DG U P A 1
C6 C 0.3276(10) 1.0723(9) 0.5457(4) 0.051(2) Uani 0.31(2) 1 d DG U P A 1
H6 H 0.329647 1.128208 0.568626 0.062 Uiso 0.31(2) 1 calc R U P A 1
C7 C 0.3300(9) 0.9725(10) 0.5639(4) 0.053(2) Uani 0.31(2) 1 d DG U P A 1
H7 H 0.333671 0.960310 0.599325 0.063 Uiso 0.31(2) 1 calc R U P A 1
C8 C 0.3271(9) 0.8906(9) 0.5304(5) 0.049(2) Uani 0.31(2) 1 d DG U P A 1
C9 C 0.3218(9) 0.9085(8) 0.4786(4) 0.043(2) Uani 0.31(2) 1 d DG U P A 1
C10 C 0.3321(11) 0.7837(11) 0.5449(6) 0.051(2) Uani 0.31(2) 1 d D U P A 1
H10 H 0.336395 0.766077 0.579709 0.061 Uiso 0.31(2) 1 calc R U P A 1
C11 C 0.3307(11) 0.7095(11) 0.5099(7) 0.048(2) Uani 0.31(2) 1 d D U P A 1
H11 H 0.332288 0.639944 0.520337 0.057 Uiso 0.31(2) 1 calc R U P A 1
C12 C 0.3270(12) 0.7332(11) 0.4575(7) 0.045(2) Uani 0.31(2) 1 d D U P A 1
N1' N 0.3046(4) 1.0233(5) 0.4033(3) 0.0390(16) Uani 0.69(2) 1 d D U P A 2
N2' N 0.3124(4) 0.8401(5) 0.4431(3) 0.0397(16) Uani 0.69(2) 1 d D U P A 2
C1' C 0.3000(5) 1.1174(6) 0.3827(3) 0.0449(18) Uani 0.69(2) 1 d D U P A 2
H1' H 0.297554 1.124738 0.346999 0.054 Uiso 0.69(2) 1 calc R U P A 2
C2' C 0.2988(5) 1.2065(6) 0.4140(4) 0.0489(18) Uani 0.69(2) 1 d D U P A 2
H2' H 0.295134 1.272104 0.398672 0.059 Uiso 0.69(2) 1 calc R U P A 2
C3' C 0.3028(5) 1.1989(6) 0.4648(4) 0.0520(18) Uani 0.69(2) 1 d D U P A 2
H3' H 0.302974 1.258669 0.485151 0.062 Uiso 0.69(2) 1 calc R U P A 2
C4' C 0.3076(4) 1.0165(5) 0.4551(3) 0.0410(14) Uani 0.69(2) 1 d D U P A 2
C5' C 0.3067(5) 1.1004(6) 0.4875(3) 0.0472(15) Uani 0.69(2) 1 d D U P A 2
C6' C 0.3082(5) 1.0827(6) 0.5405(3) 0.0535(17) Uani 0.69(2) 1 d D U P A 2
H6' H 0.307656 1.139781 0.562644 0.064 Uiso 0.69(2) 1 calc R U P A 2
C7' C 0.3105(5) 0.9858(6) 0.5607(3) 0.0533(17) Uani 0.69(2) 1 d D U P A 2
H7'A H 0.309904 0.976553 0.596250 0.064 Uiso 0.69(2) 1 calc R U P A 2
C8' C 0.3136(5) 0.9004(6) 0.5286(3) 0.0497(16) Uani 0.69(2) 1 d D U P A 2
C9' C 0.3117(4) 0.9181(6) 0.4766(3) 0.0434(15) Uani 0.69(2) 1 d D U P A 2
C10' C 0.3168(5) 0.7948(7) 0.5445(3) 0.0506(18) Uani 0.69(2) 1 d D U P A 2
H10' H 0.318649 0.778702 0.579476 0.061 Uiso 0.69(2) 1 calc R U P A 2
C11' C 0.3173(5) 0.7188(7) 0.5102(4) 0.0531(19) Uani 0.69(2) 1 d D U P A 2
H11' H 0.319138 0.649640 0.521342 0.064 Uiso 0.69(2) 1 calc R U P A 2
C12' C 0.3151(5) 0.7409(6) 0.4577(3) 0.0458(18) Uani 0.69(2) 1 d D U P A 2
N3 N 0.31588(19) 0.7227(3) 0.36988(15) 0.0465(10) Uani 1 1 d . . . . .
N4 N 0.30687(17) 0.8446(3) 0.29095(15) 0.0419(9) Uani 1 1 d . . . . .
C13 C 0.3196(3) 0.6701(4) 0.4139(2) 0.0540(13) Uani 1 1 d . . . . .
C14 C 0.3251(3) 0.5619(5) 0.4124(3) 0.0730(19) Uani 1 1 d . . . . .
H14 H 0.327189 0.522627 0.442614 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3272(3) 0.5156(5) 0.3656(3) 0.0707(18) Uani 1 1 d . . . . .
H15 H 0.331757 0.443391 0.364446 0.085 Uiso 1 1 calc R U . . .
C16 C 0.3231(3) 0.5691(4) 0.3205(3) 0.0601(15) Uani 1 1 d . . . . .
C17 C 0.3172(2) 0.6747(4) 0.3246(2) 0.0491(12) Uani 1 1 d . . . . .
C18 C 0.3250(3) 0.5293(5) 0.2708(3) 0.0690(18) Uani 1 1 d . . . . .
H18 H 0.329612 0.457676 0.266359 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3203(3) 0.5902(5) 0.2295(3) 0.0680(17) Uani 1 1 d . . . . .
H19 H 0.321840 0.560027 0.197027 0.082 Uiso 1 1 calc R U . . .
C20 C 0.3131(2) 0.7004(5) 0.2332(2) 0.0570(14) Uani 1 1 d . . . . .
C21 C 0.3122(2) 0.7416(4) 0.28198(19) 0.0460(11) Uani 1 1 d . . . . .
C22 C 0.3074(3) 0.7685(5) 0.1926(2) 0.0614(15) Uani 1 1 d . . . . .
H22 H 0.308161 0.743944 0.158956 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3007(3) 0.8683(5) 0.2012(2) 0.0609(15) Uani 1 1 d . . . . .
H23 H 0.294977 0.914107 0.173535 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3020(2) 0.9066(4) 0.25148(19) 0.0474(11) Uani 1 1 d . . . . .
H24 H 0.299441 0.978287 0.256838 0.057 Uiso 1 1 calc R U . . .
N5 N 0.39696(19) 0.8846(3) 0.36875(16) 0.0438(9) Uani 1 1 d . U . . .
C25 C 0.4164(6) 0.9544(10) 0.3366(4) 0.051(2) Uani 0.638(11) 1 d . U P B 1
H25 H 0.390443 1.000646 0.320189 0.061 Uiso 0.638(11) 1 calc R U P B 1
C26 C 0.4732(4) 0.9614(8) 0.3264(4) 0.0566(18) Uani 0.638(11) 1 d . U P B 1
H26 H 0.485127 1.011655 0.303497 0.068 Uiso 0.638(11) 1 calc R U P B 1
C27 C 0.5114(5) 0.8959(9) 0.3495(5) 0.0611(18) Uani 0.638(11) 1 d . U P B 1
C28 C 0.4927(6) 0.8255(11) 0.3816(5) 0.059(2) Uani 0.638(11) 1 d . U P B 1
H28 H 0.518304 0.778528 0.397830 0.071 Uiso 0.638(11) 1 calc R U P B 1
C29 C 0.4375(6) 0.8214(17) 0.3907(8) 0.051(2) Uani 0.638(11) 1 d . U P B 1
H29 H 0.426040 0.771317 0.413878 0.061 Uiso 0.638(11) 1 calc R U P B 1
C30 C 0.5726(5) 0.8982(11) 0.3362(6) 0.084(3) Uani 0.638(11) 1 d . U P B 1
H30A H 0.594515 0.850235 0.357915 0.126 Uiso 0.638(11) 1 calc R U P B 1
H30B H 0.587636 0.967516 0.341287 0.126 Uiso 0.638(11) 1 calc R U P B 1
H30C H 0.575100 0.878427 0.300714 0.126 Uiso 0.638(11) 1 calc R U P B 1
C25' C 0.4165(12) 0.9701(19) 0.3484(8) 0.051(3) Uani 0.362(11) 1 d . U P B 2
H25' H 0.390693 1.018128 0.333264 0.062 Uiso 0.362(11) 1 calc R U P B 2
C26' C 0.4725(8) 0.9895(15) 0.3488(8) 0.056(2) Uani 0.362(11) 1 d . U P B 2
H26' H 0.486284 1.048979 0.333164 0.068 Uiso 0.362(11) 1 calc R U P B 2
C27' C 0.5086(8) 0.9198(15) 0.3729(8) 0.060(2) Uani 0.362(11) 1 d . U P B 2
C28' C 0.4878(10) 0.8368(19) 0.3953(8) 0.055(2) Uani 0.362(11) 1 d . U P B 2
H28' H 0.512037 0.788572 0.412320 0.066 Uiso 0.362(11) 1 calc R U P B 2
C29' C 0.4276(11) 0.823(3) 0.3925(15) 0.051(3) Uani 0.362(11) 1 d . U P B 2
H29' H 0.411677 0.766506 0.409045 0.061 Uiso 0.362(11) 1 calc R U P B 2
C30' C 0.5738(8) 0.9390(19) 0.3785(9) 0.081(4) Uani 0.362(11) 1 d . U P B 2
H30D H 0.589696 0.930289 0.345565 0.121 Uiso 0.362(11) 1 calc R U P B 2
H30E H 0.591242 0.889961 0.402644 0.121 Uiso 0.362(11) 1 calc R U P B 2
H30F H 0.581078 1.008819 0.390755 0.121 Uiso 0.362(11) 1 calc R U P B 2
S1B S 0.34097(8) 0.19532(13) 0.22323(7) 0.0491(5) Uani 0.821(4) 1 d D U P C 1
O1B O 0.3229(2) 0.2966(3) 0.21686(18) 0.0601(13) Uani 0.821(4) 1 d D U P C 1
O2B O 0.3262(4) 0.1264(4) 0.1811(3) 0.084(2) Uani 0.821(4) 1 d D U P C 1
O3B O 0.3364(3) 0.1489(5) 0.2713(2) 0.0830(17) Uani 0.821(4) 1 d D U P C 1
C1B C 0.4154(3) 0.2078(7) 0.2195(3) 0.0953(19) Uani 0.821(4) 1 d D U P C 1
F1B F 0.4364(3) 0.2753(6) 0.2521(3) 0.133(2) Uani 0.821(4) 1 d D U P C 1
F2B F 0.4388(4) 0.1175(5) 0.2280(3) 0.141(3) Uani 0.821(4) 1 d D U P C 1
F3B F 0.4263(3) 0.2367(7) 0.1730(3) 0.143(2) Uani 0.821(4) 1 d D U P C 1
S1B' S 0.3618(6) 0.1876(11) 0.2057(5) 0.089(2) Uani 0.179(4) 1 d D U P C 2
O1B' O 0.3489(11) 0.235(2) 0.2533(7) 0.076(3) Uani 0.179(4) 1 d D U P C 2
O2B' O 0.3129(11) 0.145(3) 0.1780(11) 0.086(5) Uani 0.179(4) 1 d D U P C 2
O3B' O 0.3831(12) 0.125(2) 0.2474(9) 0.086(3) Uani 0.179(4) 1 d D U P C 2
C1B' C 0.4379(7) 0.200(2) 0.2029(10) 0.107(3) Uani 0.179(4) 1 d D U P C 2
F1B' F 0.4434(13) 0.3001(18) 0.2077(13) 0.118(4) Uani 0.179(4) 1 d D U P C 2
F2B' F 0.4633(14) 0.157(2) 0.2432(10) 0.119(4) Uani 0.179(4) 1 d D U P C 2
F3B' F 0.4616(14) 0.169(2) 0.1622(10) 0.128(5) Uani 0.179(4) 1 d D U P C 2
S1A S 0.3602(6) 0.4126(10) 0.5693(5) 0.0637(19) Uani 0.351(6) 1 d D U P D 1
O1A O 0.3468(8) 0.4374(13) 0.5172(4) 0.080(3) Uani 0.351(6) 1 d D U P D 1
O2A O 0.3576(7) 0.4943(10) 0.6039(5) 0.067(2) Uani 0.351(6) 1 d D U P D 1
O3A O 0.3699(11) 0.3123(11) 0.5886(7) 0.067(4) Uani 0.351(6) 1 d D U P D 1
C1A C 0.4284(6) 0.4687(11) 0.5855(6) 0.090(2) Uani 0.351(6) 1 d D U P D 1
F1A F 0.4263(7) 0.5677(9) 0.5794(6) 0.122(4) Uani 0.351(6) 1 d D U P D 1
F2A F 0.4465(8) 0.4463(13) 0.6318(5) 0.138(4) Uani 0.351(6) 1 d D U P D 1
F3A F 0.4619(9) 0.4268(15) 0.5533(7) 0.126(4) Uani 0.351(6) 1 d D U P D 1
S1A' S 0.3548(3) 0.4155(5) 0.5665(2) 0.0606(11) Uani 0.649(6) 1 d D U P D 2
O1A' O 0.3176(4) 0.4372(6) 0.5210(2) 0.0703(19) Uani 0.649(6) 1 d D U P D 2
O2A' O 0.3319(5) 0.4648(7) 0.6101(3) 0.101(3) Uani 0.649(6) 1 d D U P D 2
O3A' O 0.3598(6) 0.3064(6) 0.5757(4) 0.066(2) Uani 0.649(6) 1 d D U P D 2
C1A' C 0.4232(4) 0.4393(7) 0.5405(4) 0.092(2) Uani 0.649(6) 1 d D U P D 2
F1A' F 0.4285(4) 0.5354(5) 0.5246(4) 0.123(3) Uani 0.649(6) 1 d D U P D 2
F2A' F 0.4653(4) 0.4231(9) 0.5762(4) 0.128(3) Uani 0.649(6) 1 d D U P D 2
F3A' F 0.4314(5) 0.3801(7) 0.5010(4) 0.146(3) Uani 0.649(6) 1 d D U P D 2
O1S O 0.512(2) 0.025(3) 0.4939(18) 0.125(6) Uani 0.2 1 d D U P E -1
C1S C 0.4758(17) 0.104(4) 0.472(3) 0.128(6) Uani 0.2 1 d D U P E -1
H1SA H 0.449227 0.123108 0.498053 0.154 Uiso 0.2 1 calc R U P E -1
H1SB H 0.453344 0.073778 0.443497 0.154 Uiso 0.2 1 calc R U P E -1
C2S C 0.502(2) 0.203(3) 0.454(2) 0.131(7) Uani 0.2 1 d D U P E -1
H2SA H 0.472899 0.249355 0.440280 0.197 Uiso 0.2 1 calc R U P E -1
H2SB H 0.523722 0.236485 0.482139 0.197 Uiso 0.2 1 calc R U P E -1
H2SC H 0.527861 0.186893 0.427294 0.197 Uiso 0.2 1 calc R U P E -1
C3S C 0.4939(17) -0.062(4) 0.522(2) 0.120(7) Uani 0.2 1 d D U P E -1
H3SA H 0.471661 -0.107034 0.498477 0.144 Uiso 0.2 1 calc R U P E -1
H3SB H 0.468389 -0.037016 0.547432 0.144 Uiso 0.2 1 calc R U P E -1
C4S C 0.540(2) -0.127(4) 0.550(2) 0.111(9) Uani 0.2 1 d D U P E -1
H4SA H 0.522480 -0.183666 0.567399 0.167 Uiso 0.2 1 calc R U P E -1
H4SB H 0.564948 -0.154947 0.525196 0.167 Uiso 0.2 1 calc R U P E -1
H4SC H 0.561662 -0.084637 0.574356 0.167 Uiso 0.2 1 calc R U P E -1
O1S' O 0.4994(17) 0.133(3) 0.4614(17) 0.131(6) Uani 0.2 1 d D U P F -2
C1S' C 0.4509(16) 0.171(5) 0.433(2) 0.131(6) Uani 0.2 1 d D U P F -2
H1SX H 0.423589 0.191841 0.457849 0.157 Uiso 0.2 1 calc R U P F -2
H1SY H 0.433972 0.112118 0.414107 0.157 Uiso 0.2 1 calc R U P F -2
C2S' C 0.455(2) 0.260(4) 0.395(2) 0.135(8) Uani 0.2 1 d D U P F -2
H2SX H 0.418079 0.274921 0.379608 0.202 Uiso 0.2 1 calc R U P F -2
H2SY H 0.470202 0.320387 0.413371 0.202 Uiso 0.2 1 calc R U P F -2
H2SZ H 0.480655 0.240129 0.369336 0.202 Uiso 0.2 1 calc R U P F -2
C3S' C 0.4608(17) 0.067(4) 0.484(3) 0.129(6) Uani 0.2 1 d D U P F -2
H3SX H 0.428767 0.055754 0.459488 0.154 Uiso 0.2 1 calc R U P F -2
H3SY H 0.445984 0.104962 0.513140 0.154 Uiso 0.2 1 calc R U P F -2
C4S' C 0.481(3) -0.038(3) 0.504227 0.123(7) Uani 0.2 1 d D U P F -2
H4SX H 0.449332 -0.073659 0.518802 0.184 Uiso 0.2 1 calc R U P F -2
H4SY H 0.493986 -0.078595 0.476267 0.184 Uiso 0.2 1 calc R U P F -2
H4SZ H 0.511304 -0.029101 0.530233 0.184 Uiso 0.2 1 calc R U P F -2
O1W O 0.5201(12) 0.354(2) 0.7226(13) 0.062(7) Uani 0.15 1 d . U P G 1
H1WA H 0.521901 0.419153 0.711821 0.093 Uiso 0.15 1 d R U P G 1
H1WB H 0.548096 0.327341 0.707619 0.093 Uiso 0.15 1 d R U P G 1
O1W' O 0.5576(12) 0.295(2) 0.7221(11) 0.064(7) Uani 0.15 1 d . U P H 2
H1WC H 0.565420 0.358586 0.697752 0.096 Uiso 0.15 1 d R U P H 2
H1WD H 0.527578 0.319073 0.735565 0.096 Uiso 0.15 1 d R U P H 2
O1W" O 0.527(2) 0.310(4) 0.751(2) 0.074(12) Uani 0.1 1 d . U P I 3
H1WT H 0.538456 0.231996 0.761077 0.110 Uiso 0.1 1 d R U P I 3
H1WZ H 0.488364 0.317472 0.759749 0.110 Uiso 0.1 1 d R U P I 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2' 1.927(7) . ?
Ru1 N3 1.936(4) . ?
Ru1 N2 1.980(15) . ?
Ru1 N5 2.061(4) . ?
Ru1 O1 2.104(4) . ?
Ru1 N4 2.168(4) . ?
Ru1 N1' 2.173(7) . ?
Ru1 N1 2.179(15) . ?
N1 C1 1.346(10) . ?
N1 C4 1.382(9) . ?
N2 C9 1.350(9) . ?
N2 C12 1.355(10) . ?
C1 C2 1.433(11) . ?
C2 C3 1.344(12) . ?
C3 C5 1.429(10) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C10 1.452(10) . ?
C10 C11 1.341(11) . ?
C11 C12 1.420(10) . ?
C12 C13 1.423(17) . ?
N1' C1' 1.347(8) . ?
N1' C4' 1.375(7) . ?
N2' C9' 1.352(7) . ?
N2' C12' 1.354(8) . ?
C1' C2' 1.430(9) . ?
C2' C3' 1.347(10) . ?
C3' C5' 1.422(9) . ?
C4' C5' 1.392(7) . ?
C4' C9' 1.407(7) . ?
C5' C6' 1.421(7) . ?
C6' C7' 1.375(8) . ?
C7' C8' 1.408(7) . ?
C8' C9' 1.397(7) . ?
C8' C10' 1.444(9) . ?
C10' C11' 1.346(10) . ?
C11' C12' 1.420(8) . ?
C12' C13 1.493(10) . ?
N3 C13 1.352(7) . ?
N3 C17 1.357(7) . ?
N4 C24 1.322(7) . ?
N4 C21 1.374(7) . ?
C13 C14 1.420(8) . ?
C14 C15 1.384(10) . ?
C15 C16 1.384(10) . ?
C16 C17 1.391(8) . ?
C16 C18 1.422(9) . ?
C17 C21 1.428(8) . ?
C18 C19 1.351(10) . ?
C19 C20 1.454(9) . ?
C20 C22 1.396(9) . ?
C20 C21 1.403(7) . ?
C22 C23 1.335(9) . ?
C23 C24 1.422(7) . ?
N5 C29' 1.23(4) . ?
N5 C25' 1.34(3) . ?
N5 C25 1.350(14) . ?
N5 C29 1.373(19) . ?
C25 C26 1.402(17) . ?
C26 C27 1.368(14) . ?
C27 C28 1.347(17) . ?
C27 C30 1.524(16) . ?
C28 C29 1.355(19) . ?
C25' C26' 1.36(3) . ?
C26' C27' 1.38(3) . ?
C27' C28' 1.35(3) . ?
C27' C30' 1.57(3) . ?
C28' C29' 1.44(4) . ?
S1B O1B 1.399(4) . ?
S1B O3B 1.421(5) . ?
S1B O2B 1.460(5) . ?
S1B C1B 1.792(7) . ?
C1B F1B 1.311(8) . ?
C1B F2B 1.319(8) . ?
C1B F3B 1.330(8) . ?
S1B' O3B' 1.440(10) . ?
S1B' O2B' 1.450(10) . ?
S1B' O1B' 1.455(10) . ?
S1B' C1B' 1.828(10) . ?
O1B' O3B' 1.66(4) . ?
C1B' F3B' 1.311(10) . ?
C1B' F2B' 1.319(10) . ?
C1B' F1B' 1.326(10) . ?
S1A O2A 1.413(9) . ?
S1A O3A 1.420(9) . ?
S1A O1A 1.433(9) . ?
S1A C1A 1.812(10) . ?
O2A C1A 1.82(2) . ?
C1A F1A 1.304(9) . ?
C1A F2A 1.310(9) . ?
C1A F3A 1.323(10) . ?
S1A' O3A' 1.450(6) . ?
S1A' O2A' 1.459(7) . ?
S1A' O1A' 1.479(7) . ?
S1A' C1A' 1.837(9) . ?
C1A' F3A' 1.325(8) . ?
C1A' F1A' 1.333(8) . ?
C1A' F2A' 1.354(9) . ?
O1S C1S 1.432(10) . ?
O1S C3S 1.438(10) . ?
C1S C2S 1.539(10) . ?
C3S C4S 1.541(10) . ?
O1S' C1S' 1.424(10) . ?
O1S' C3S' 1.427(10) . ?
C1S' C2S' 1.541(10) . ?
C1S' C3S' 1.92(6) . ?
C3S' C4S' 1.539(10) . ?
O1W O1W 1.79(6) 2_656 ?
O1W" O1W" 1.28(10) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2' Ru1 N3 79.9(2) . . ?
N3 Ru1 N2 77.0(4) . . ?
N2' Ru1 N5 96.0(3) . . ?
N3 Ru1 N5 91.70(17) . . ?
N2 Ru1 N5 87.6(7) . . ?
N2' Ru1 O1 87.7(3) . . ?
N3 Ru1 O1 91.47(16) . . ?
N2 Ru1 O1 96.3(7) . . ?
N5 Ru1 O1 175.50(15) . . ?
N2' Ru1 N4 159.0(2) . . ?
N3 Ru1 N4 79.42(17) . . ?
N2 Ru1 N4 155.8(4) . . ?
N5 Ru1 N4 87.72(16) . . ?
O1 Ru1 N4 89.72(15) . . ?
N2' Ru1 N1' 79.1(2) . . ?
N3 Ru1 N1' 158.9(2) . . ?
N5 Ru1 N1' 91.7(3) . . ?
O1 Ru1 N1' 86.5(3) . . ?
N4 Ru1 N1' 121.5(2) . . ?
N3 Ru1 N1 154.6(4) . . ?
N2 Ru1 N1 77.8(5) . . ?
N5 Ru1 N1 84.4(6) . . ?
O1 Ru1 N1 94.1(6) . . ?
N4 Ru1 N1 125.3(4) . . ?
C1 N1 C4 118.7(9) . . ?
C1 N1 Ru1 130.7(9) . . ?
C4 N1 Ru1 110.1(7) . . ?
C9 N2 C12 121.7(9) . . ?
C9 N2 Ru1 117.6(8) . . ?
C12 N2 Ru1 119.6(9) . . ?
N1 C1 C2 120.2(11) . . ?
C3 C2 C1 120.6(11) . . ?
C2 C3 C5 120.4(10) . . ?
N1 C4 C5 123.4(6) . . ?
N1 C4 C9 116.5(6) . . ?
C5 C4 C9 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C3 116.5(7) . . ?
C6 C5 C3 123.5(7) . . ?
C7 C6 C5 120.0 . . ?
C8 C7 C6 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C10 115.1(7) . . ?
C7 C8 C10 124.8(7) . . ?
N2 C9 C8 122.9(6) . . ?
N2 C9 C4 116.7(6) . . ?
C8 C9 C4 120.0 . . ?
C11 C10 C8 121.0(10) . . ?
C10 C11 C12 121.1(11) . . ?
N2 C12 C11 117.9(10) . . ?
N2 C12 C13 110.1(11) . . ?
C11 C12 C13 131.7(11) . . ?
C1' N1' C4' 117.5(6) . . ?
C1' N1' Ru1 133.7(5) . . ?
C4' N1' Ru1 108.9(4) . . ?
C9' N2' C12' 122.4(6) . . ?
C9' N2' Ru1 119.2(4) . . ?
C12' N2' Ru1 118.4(5) . . ?
N1' C1' C2' 120.9(7) . . ?
C3' C2' C1' 121.0(7) . . ?
C2' C3' C5' 119.3(6) . . ?
N1' C4' C5' 124.3(5) . . ?
N1' C4' C9' 117.4(5) . . ?
C5' C4' C9' 118.3(5) . . ?
C4' C5' C6' 118.7(6) . . ?
C4' C5' C3' 117.0(6) . . ?
C6' C5' C3' 124.3(6) . . ?
C7' C6' C5' 122.2(6) . . ?
C6' C7' C8' 119.7(6) . . ?
C9' C8' C7' 117.8(6) . . ?
C9' C8' C10' 116.3(6) . . ?
C7' C8' C10' 125.9(6) . . ?
N2' C9' C8' 121.6(6) . . ?
N2' C9' C4' 115.3(5) . . ?
C8' C9' C4' 123.1(6) . . ?
C11' C10' C8' 120.8(6) . . ?
C10' C11' C12' 120.6(7) . . ?
N2' C12' C11' 118.3(6) . . ?
N2' C12' C13 112.0(6) . . ?
C11' C12' C13 129.5(7) . . ?
C13 N3 C17 121.6(5) . . ?
C13 N3 Ru1 119.0(4) . . ?
C17 N3 Ru1 119.4(3) . . ?
C24 N4 C21 117.9(4) . . ?
C24 N4 Ru1 133.1(4) . . ?
C21 N4 Ru1 109.0(3) . . ?
N3 C13 C14 118.9(6) . . ?
N3 C13 C12 113.9(8) . . ?
C14 C13 C12 126.3(8) . . ?
N3 C13 C12' 110.6(5) . . ?
C14 C13 C12' 130.5(6) . . ?
C15 C14 C13 118.0(6) . . ?
C14 C15 C16 123.2(6) . . ?
C15 C16 C17 115.9(5) . . ?
C15 C16 C18 127.7(6) . . ?
C17 C16 C18 116.3(6) . . ?
N3 C17 C16 122.3(5) . . ?
N3 C17 C21 114.2(5) . . ?
C16 C17 C21 123.4(5) . . ?
C19 C18 C16 121.9(6) . . ?
C18 C19 C20 122.3(6) . . ?
C22 C20 C21 117.3(6) . . ?
C22 C20 C19 125.9(5) . . ?
C21 C20 C19 116.8(6) . . ?
N4 C21 C20 122.9(5) . . ?
N4 C21 C17 117.9(4) . . ?
C20 C21 C17 119.2(5) . . ?
C23 C22 C20 119.9(5) . . ?
C22 C23 C24 120.5(6) . . ?
N4 C24 C23 121.4(5) . . ?
C29' N5 C25' 123(2) . . ?
C25 N5 C29 114.4(11) . . ?
C29' N5 Ru1 118.6(15) . . ?
C25' N5 Ru1 117.6(12) . . ?
C25 N5 Ru1 117.8(7) . . ?
C29 N5 Ru1 127.1(8) . . ?
N5 C25 C26 122.7(11) . . ?
C27 C26 C25 119.9(10) . . ?
C28 C27 C26 118.1(11) . . ?
C28 C27 C30 121.4(11) . . ?
C26 C27 C30 120.3(10) . . ?
C27 C28 C29 120.2(14) . . ?
C28 C29 N5 124.6(17) . . ?
N5 C25' C26' 121(2) . . ?
C25' C26' C27' 117.7(18) . . ?
C28' C27' C26' 119.9(19) . . ?
C28' C27' C30' 118.5(19) . . ?
C26' C27' C30' 121.5(17) . . ?
C27' C28' C29' 118(3) . . ?
N5 C29' C28' 120(3) . . ?
O1B S1B O3B 118.1(4) . . ?
O1B S1B O2B 115.7(3) . . ?
O3B S1B O2B 113.2(4) . . ?
O1B S1B C1B 101.9(4) . . ?
O3B S1B C1B 102.7(4) . . ?
O2B S1B C1B 102.0(5) . . ?
F1B C1B F2B 110.5(7) . . ?
F1B C1B F3B 109.3(7) . . ?
F2B C1B F3B 107.7(7) . . ?
F1B C1B S1B 111.3(6) . . ?
F2B C1B S1B 108.7(6) . . ?
F3B C1B S1B 109.2(6) . . ?
O3B' S1B' O2B' 113.9(11) . . ?
O3B' S1B' O1B' 70.1(18) . . ?
O2B' S1B' O1B' 113.3(10) . . ?
O3B' S1B' C1B' 77.1(16) . . ?
O2B' S1B' C1B' 141.4(17) . . ?
O1B' S1B' C1B' 105.3(15) . . ?
S1B' O1B' O3B' 54.5(10) . . ?
S1B' O3B' O1B' 55.4(10) . . ?
F3B' C1B' F2B' 109.8(11) . . ?
F3B' C1B' F1B' 109.5(11) . . ?
F2B' C1B' F1B' 107.8(11) . . ?
F3B' C1B' S1B' 119(2) . . ?
F2B' C1B' S1B' 110(2) . . ?
F1B' C1B' S1B' 99.9(19) . . ?
O2A S1A O3A 118.4(9) . . ?
O2A S1A O1A 116.0(8) . . ?
O3A S1A O1A 125.2(12) . . ?
O2A S1A C1A 67.4(10) . . ?
O3A S1A C1A 99.5(13) . . ?
O1A S1A C1A 106.2(12) . . ?
S1A O2A C1A 66.8(7) . . ?
F1A C1A F2A 110.1(10) . . ?
F1A C1A F3A 110.6(10) . . ?
F2A C1A F3A 109.6(10) . . ?
F1A C1A S1A 110.2(12) . . ?
F2A C1A S1A 111.7(12) . . ?
F3A C1A S1A 104.5(14) . . ?
F1A C1A O2A 79.7(10) . . ?
F2A C1A O2A 92.6(11) . . ?
F3A C1A O2A 149.1(14) . . ?
S1A C1A O2A 45.8(4) . . ?
O3A' S1A' O2A' 109.4(6) . . ?
O3A' S1A' O1A' 111.4(6) . . ?
O2A' S1A' O1A' 109.0(6) . . ?
O3A' S1A' C1A' 99.5(7) . . ?
O2A' S1A' C1A' 127.5(7) . . ?
O1A' S1A' C1A' 99.4(6) . . ?
F3A' C1A' F1A' 106.2(8) . . ?
F3A' C1A' F2A' 108.8(8) . . ?
F1A' C1A' F2A' 106.6(8) . . ?
F3A' C1A' S1A' 112.1(7) . . ?
F1A' C1A' S1A' 112.5(7) . . ?
F2A' C1A' S1A' 110.4(8) . . ?
C1S O1S C3S 126(4) . . ?
O1S C1S C2S 119.0(18) . . ?
O1S C3S C4S 117.6(17) . . ?
C1S' O1S' C3S' 85(3) . . ?
O1S' C1S' C2S' 120.8(18) . . ?
O1S' C1S' C3S' 47.7(16) . . ?
C2S' C1S' C3S' 168(3) . . ?
O1S' C3S' C4S' 119.7(18) . . ?
O1S' C3S' C1S' 47.6(16) . . ?
C4S' C3S' C1S' 153(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 5(3) . . . . ?
Ru1 N1 C1 C2 175.7(17) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
C1 C2 C3 C5 0(3) . . . . ?
C1 N1 C4 C5 -7(3) . . . . ?
Ru1 N1 C4 C5 -178.9(9) . . . . ?
C1 N1 C4 C9 176.8(17) . . . . ?
Ru1 N1 C4 C9 4.5(17) . . . . ?
N1 C4 C5 C6 -176.5(17) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
N1 C4 C5 C3 4.3(19) . . . . ?
C9 C4 C5 C3 -179.2(15) . . . . ?
C2 C3 C5 C4 -1(2) . . . . ?
C2 C3 C5 C6 180.0(16) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C3 C5 C6 C7 179.2(17) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C10 176.6(18) . . . . ?
C12 N2 C9 C8 8(3) . . . . ?
Ru1 N2 C9 C8 175.9(9) . . . . ?
C12 N2 C9 C4 -179.5(18) . . . . ?
Ru1 N2 C9 C4 -11(2) . . . . ?
C7 C8 C9 N2 172.5(19) . . . . ?
C10 C8 C9 N2 -4.4(19) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C10 C8 C9 C4 -176.9(16) . . . . ?
N1 C4 C9 N2 3.7(18) . . . . ?
C5 C4 C9 N2 -173.0(18) . . . . ?
N1 C4 C9 C8 176.7(16) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C9 C8 C10 C11 -1(3) . . . . ?
C7 C8 C10 C11 -177.7(17) . . . . ?
C8 C10 C11 C12 3(3) . . . . ?
C9 N2 C12 C11 -5(3) . . . . ?
Ru1 N2 C12 C11 -173.3(17) . . . . ?
C9 N2 C12 C13 169.3(19) . . . . ?
Ru1 N2 C12 C13 1(3) . . . . ?
C10 C11 C12 N2 0(3) . . . . ?
C10 C11 C12 C13 -173(2) . . . . ?
C4' N1' C1' C2' 0.5(13) . . . . ?
Ru1 N1' C1' C2' -177.2(7) . . . . ?
N1' C1' C2' C3' 0.7(14) . . . . ?
C1' C2' C3' C5' -1.7(13) . . . . ?
C1' N1' C4' C5' -0.6(12) . . . . ?
Ru1 N1' C4' C5' 177.5(7) . . . . ?
C1' N1' C4' C9' 179.3(8) . . . . ?
Ru1 N1' C4' C9' -2.5(9) . . . . ?
N1' C4' C5' C6' 177.9(8) . . . . ?
C9' C4' C5' C6' -2.1(12) . . . . ?
N1' C4' C5' C3' -0.3(12) . . . . ?
C9' C4' C5' C3' 179.7(8) . . . . ?
C2' C3' C5' C4' 1.5(12) . . . . ?
C2' C3' C5' C6' -176.6(8) . . . . ?
C4' C5' C6' C7' 0.0(13) . . . . ?
C3' C5' C6' C7' 178.1(8) . . . . ?
C5' C6' C7' C8' 2.5(13) . . . . ?
C6' C7' C8' C9' -2.9(13) . . . . ?
C6' C7' C8' C10' 179.3(8) . . . . ?
C12' N2' C9' C8' -0.2(13) . . . . ?
Ru1 N2' C9' C8' -178.7(7) . . . . ?
C12' N2' C9' C4' -178.7(8) . . . . ?
Ru1 N2' C9' C4' 2.8(10) . . . . ?
C7' C8' C9' N2' -177.5(9) . . . . ?
C10' C8' C9' N2' 0.5(12) . . . . ?
C7' C8' C9' C4' 0.8(12) . . . . ?
C10' C8' C9' C4' 178.9(8) . . . . ?
N1' C4' C9' N2' 0.1(11) . . . . ?
C5' C4' C9' N2' -179.9(8) . . . . ?
N1' C4' C9' C8' -178.3(8) . . . . ?
C5' C4' C9' C8' 1.7(12) . . . . ?
C9' C8' C10' C11' -0.7(13) . . . . ?
C7' C8' C10' C11' 177.2(9) . . . . ?
C8' C10' C11' C12' 0.5(14) . . . . ?
C9' N2' C12' C11' 0.0(13) . . . . ?
Ru1 N2' C12' C11' 178.5(7) . . . . ?
C9' N2' C12' C13 -175.7(8) . . . . ?
Ru1 N2' C12' C13 2.7(10) . . . . ?
C10' C11' C12' N2' -0.2(14) . . . . ?
C10' C11' C12' C13 174.7(9) . . . . ?
C17 N3 C13 C14 0.0(9) . . . . ?
Ru1 N3 C13 C14 -177.7(5) . . . . ?
C17 N3 C13 C12 170.0(13) . . . . ?
Ru1 N3 C13 C12 -7.8(14) . . . . ?
C17 N3 C13 C12' -178.1(6) . . . . ?
Ru1 N3 C13 C12' 4.1(8) . . . . ?
N2 C12 C13 N3 4(2) . . . . ?
C11 C12 C13 N3 178(2) . . . . ?
N2 C12 C13 C14 172.9(13) . . . . ?
C11 C12 C13 C14 -13(3) . . . . ?
N2' C12' C13 N3 -4.2(10) . . . . ?
C11' C12' C13 N3 -179.4(9) . . . . ?
N2' C12' C13 C14 177.9(7) . . . . ?
C11' C12' C13 C14 2.7(15) . . . . ?
N3 C13 C14 C15 1.0(10) . . . . ?
C12 C13 C14 C15 -167.6(15) . . . . ?
C12' C13 C14 C15 178.7(8) . . . . ?
C13 C14 C15 C16 -1.5(11) . . . . ?
C14 C15 C16 C17 0.8(11) . . . . ?
C14 C15 C16 C18 179.7(7) . . . . ?
C13 N3 C17 C16 -0.7(8) . . . . ?
Ru1 N3 C17 C16 177.1(4) . . . . ?
C13 N3 C17 C21 179.4(5) . . . . ?
Ru1 N3 C17 C21 -2.9(6) . . . . ?
C15 C16 C17 N3 0.3(9) . . . . ?
C18 C16 C17 N3 -178.8(6) . . . . ?
C15 C16 C17 C21 -179.8(6) . . . . ?
C18 C16 C17 C21 1.2(9) . . . . ?
C15 C16 C18 C19 179.9(7) . . . . ?
C17 C16 C18 C19 -1.2(10) . . . . ?
C16 C18 C19 C20 0.0(11) . . . . ?
C18 C19 C20 C22 -179.2(7) . . . . ?
C18 C19 C20 C21 1.2(9) . . . . ?
C24 N4 C21 C20 0.5(8) . . . . ?
Ru1 N4 C21 C20 -177.6(4) . . . . ?
C24 N4 C21 C17 -179.8(5) . . . . ?
Ru1 N4 C21 C17 2.1(6) . . . . ?
C22 C20 C21 N4 -1.1(8) . . . . ?
C19 C20 C21 N4 178.6(5) . . . . ?
C22 C20 C21 C17 179.2(5) . . . . ?
C19 C20 C21 C17 -1.1(8) . . . . ?
N3 C17 C21 N4 0.2(7) . . . . ?
C16 C17 C21 N4 -179.8(5) . . . . ?
N3 C17 C21 C20 179.9(5) . . . . ?
C16 C17 C21 C20 0.0(9) . . . . ?
C21 C20 C22 C23 -0.7(9) . . . . ?
C19 C20 C22 C23 179.6(6) . . . . ?
C20 C22 C23 C24 3.0(10) . . . . ?
C21 N4 C24 C23 1.9(8) . . . . ?
Ru1 N4 C24 C23 179.4(4) . . . . ?
C22 C23 C24 N4 -3.7(9) . . . . ?
C29 N5 C25 C26 0.1(16) . . . . ?
Ru1 N5 C25 C26 -171.4(8) . . . . ?
N5 C25 C26 C27 0.0(16) . . . . ?
C25 C26 C27 C28 0.3(17) . . . . ?
C25 C26 C27 C30 176.0(11) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C30 C27 C28 C29 -176.4(15) . . . . ?
C27 C28 C29 N5 1(3) . . . . ?
C25 N5 C29 C28 -1(2) . . . . ?
Ru1 N5 C29 C28 170.1(13) . . . . ?
C29' N5 C25' C26' 6(3) . . . . ?
Ru1 N5 C25' C26' 174.2(15) . . . . ?
N5 C25' C26' C27' -3(3) . . . . ?
C25' C26' C27' C28' -1(3) . . . . ?
C25' C26' C27' C30' -176.1(19) . . . . ?
C26' C27' C28' C29' 1(3) . . . . ?
C30' C27' C28' C29' 176(2) . . . . ?
C25' N5 C29' C28' -6(4) . . . . ?
Ru1 N5 C29' C28' -174(2) . . . . ?
C27' C28' C29' N5 2(4) . . . . ?
O1B S1B C1B F1B 54.4(7) . . . . ?
O3B S1B C1B F1B -68.3(7) . . . . ?
O2B S1B C1B F1B 174.2(6) . . . . ?
O1B S1B C1B F2B 176.4(6) . . . . ?
O3B S1B C1B F2B 53.6(7) . . . . ?
O2B S1B C1B F2B -63.8(7) . . . . ?
O1B S1B C1B F3B -66.4(7) . . . . ?
O3B S1B C1B F3B 170.9(6) . . . . ?
O2B S1B C1B F3B 53.5(7) . . . . ?
O2B' S1B' O1B' O3B' 108.3(13) . . . . ?
C1B' S1B' O1B' O3B' -69.8(17) . . . . ?
O2B' S1B' O3B' O1B' -107.4(12) . . . . ?
C1B' S1B' O3B' O1B' 111.8(16) . . . . ?
O3B' S1B' C1B' F3B' 120(2) . . . . ?
O2B' S1B' C1B' F3B' 7(3) . . . . ?
O1B' S1B' C1B' F3B' -175(2) . . . . ?
O3B' S1B' C1B' F2B' -8(2) . . . . ?
O2B' S1B' C1B' F2B' -121(3) . . . . ?
O1B' S1B' C1B' F2B' 57(2) . . . . ?
O3B' S1B' C1B' F1B' -121.3(19) . . . . ?
O2B' S1B' C1B' F1B' 126(3) . . . . ?
O1B' S1B' C1B' F1B' -56(2) . . . . ?
O3A S1A O2A C1A 88.7(17) . . . . ?
O1A S1A O2A C1A -97.7(15) . . . . ?
O2A S1A C1A F1A -51.4(11) . . . . ?
O3A S1A C1A F1A -168.3(13) . . . . ?
O1A S1A C1A F1A 60.6(14) . . . . ?
O2A S1A C1A F2A 71.4(11) . . . . ?
O3A S1A C1A F2A -45.5(15) . . . . ?
O1A S1A C1A F2A -176.7(12) . . . . ?
O2A S1A C1A F3A -170.2(12) . . . . ?
O3A S1A C1A F3A 72.9(13) . . . . ?
O1A S1A C1A F3A -58.2(13) . . . . ?
O3A S1A C1A O2A -116.9(10) . . . . ?
O1A S1A C1A O2A 112.0(9) . . . . ?
S1A O2A C1A F1A 131.8(11) . . . . ?
S1A O2A C1A F2A -118.2(11) . . . . ?
S1A O2A C1A F3A 19(2) . . . . ?
O3A' S1A' C1A' F3A' 55.5(9) . . . . ?
O2A' S1A' C1A' F3A' 179.0(8) . . . . ?
O1A' S1A' C1A' F3A' -58.2(8) . . . . ?
O3A' S1A' C1A' F1A' 175.2(8) . . . . ?
O2A' S1A' C1A' F1A' -61.4(10) . . . . ?
O1A' S1A' C1A' F1A' 61.5(8) . . . . ?
O3A' S1A' C1A' F2A' -65.9(8) . . . . ?
O2A' S1A' C1A' F2A' 57.6(10) . . . . ?
O1A' S1A' C1A' F2A' -179.6(7) . . . . ?
C3S O1S C1S C2S 167(5) . . . . ?
C1S O1S C3S C4S -169(7) . . . . ?
C3S' O1S' C1S' C2S' 177(7) . . . . ?
C1S' O1S' C3S' C4S' 151(6) . . . . ?

_refine_diff_density_max         1.345
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.141

