# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 2215424'
loop_
_audit_author_name
_audit_author_address
'GAYATHRI SEKAR'
;PERIYAR UNIVERSITY
India
;
_audit_update_record             
;
2023-09-16 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex_1           
;
PROBLEM:Missing # of FCF Reflection(s) Below Theta(Min).         16 Note   
RESPONSE:  The low angle reflections are probably missing due to the beamstop
and the geometry of our goniometer, this happens quite frequent.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H45 N3 O2 P2 Ru S'
_chemical_formula_sum            'C58 H45 N3 O2 P2 Ru S'
_chemical_formula_weight         1011.04

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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                   13.4503(4)
_cell_length_b                   18.6694(6)
_cell_length_c                   19.4636(6)
_cell_angle_alpha                76.7720(10)
_cell_angle_beta                 79.3450(10)
_cell_angle_gamma                87.3520(10)
_cell_volume                     4675.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    396(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      35.76

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      396(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            84642
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             22958
_reflns_number_gt                16706
_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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov 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)+(0.0419P)²+1.4967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_number_reflns         22958
_refine_ls_number_parameters     1215
_refine_ls_number_restraints     623
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.026
_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 1.33321(2) 0.23321(2) -0.50221(2) 0.02580(5) Uani 1 1 d . . . . .
S1 S 1.36366(6) 0.47818(4) -0.61855(4) 0.04450(18) Uani 1 1 d . . . . .
P1 P 1.47397(5) 0.25192(3) -0.44768(3) 0.02815(13) Uani 1 1 d D U . . .
P2 P 1.19088(5) 0.20850(4) -0.55156(4) 0.03273(15) Uani 1 1 d . U . . .
O1 O 1.41616(18) 0.09068(12) -0.53444(13) 0.0655(7) Uani 1 1 d . . . . .
O2 O 1.17563(16) 0.42896(10) -0.38209(11) 0.0466(5) Uani 1 1 d . . . . .
H2 H 1.200544 0.438161 -0.424892 0.070 Uiso 1 1 calc R U . . .
N1 N 1.25650(15) 0.31766(11) -0.46114(10) 0.0280(4) Uani 1 1 d . . . . .
N2 N 1.26736(16) 0.39002(11) -0.50027(11) 0.0322(5) Uani 1 1 d . . . . .
N3 N 1.37515(15) 0.33490(11) -0.58606(10) 0.0311(5) Uani 1 1 d . . . . .
C1 C 1.26424(18) 0.17734(13) -0.40250(13) 0.0296(5) Uani 1 1 d . . . . .
C2 C 1.2646(2) 0.10216(14) -0.37002(15) 0.0362(6) Uani 1 1 d . . . . .
H2B H 1.298385 0.069544 -0.396066 0.043 Uiso 1 1 calc R U . . .
C3 C 1.2160(2) 0.07518(15) -0.30033(15) 0.0434(7) Uani 1 1 d . . . . .
H3 H 1.215858 0.024789 -0.280932 0.052 Uiso 1 1 calc R U . . .
C4 C 1.1680(2) 0.12186(16) -0.25933(15) 0.0473(7) Uani 1 1 d . . . . .
H4B H 1.138798 0.103432 -0.211674 0.057 Uiso 1 1 calc R U . . .
C5 C 1.1634(2) 0.19592(16) -0.28911(14) 0.0406(6) Uani 1 1 d . . . . .
H5 H 1.130724 0.227528 -0.261475 0.049 Uiso 1 1 calc R U . . .
C6 C 1.20779(19) 0.22422(14) -0.36100(13) 0.0307(5) Uani 1 1 d . . . . .
C7 C 1.20167(19) 0.30182(14) -0.39665(13) 0.0301(5) Uani 1 1 d . . . . .
C8 C 1.33190(19) 0.39218(14) -0.56151(13) 0.0313(6) Uani 1 1 d . . . . .
C9 C 1.4408(2) 0.43460(16) -0.67914(14) 0.0403(6) Uani 1 1 d . . . . .
C10 C 1.4986(2) 0.4668(2) -0.74480(16) 0.0572(9) Uani 1 1 d . . . . .
H10 H 1.501310 0.517632 -0.760992 0.069 Uiso 1 1 calc R U . . .
C11 C 1.5521(3) 0.4214(2) -0.78547(17) 0.0661(10) Uani 1 1 d . . . . .
H11 H 1.590289 0.441781 -0.830086 0.079 Uiso 1 1 calc R U . . .
C12 C 1.5494(2) 0.3461(2) -0.76058(17) 0.0614(10) Uani 1 1 d . . . . .
H12 H 1.586172 0.316451 -0.788698 0.074 Uiso 1 1 calc R U . . .
C13 C 1.4929(2) 0.31367(18) -0.69438(15) 0.0468(7) Uani 1 1 d . . . . .
H13 H 1.492569 0.262812 -0.677894 0.056 Uiso 1 1 calc R U . . .
C14 C 1.43683(19) 0.35829(15) -0.65314(13) 0.0341(6) Uani 1 1 d . . . . .
C15 C 1.3894(2) 0.14800(16) -0.52570(15) 0.0378(6) Uani 1 1 d . . . . .
C16 C 1.1360(2) 0.35701(14) -0.36177(14) 0.0353(6) Uani 1 1 d . . . . .
H16 H 1.133839 0.340587 -0.309954 0.042 Uiso 1 1 calc R U . . .
C17 C 1.02689(19) 0.35566(15) -0.37409(14) 0.0393(5) Uani 1 1 d G U . . .
C18 C 0.9963(4) 0.3990(6) -0.4348(4) 0.056(2) Uani 0.55(2) 1 d G U P A 1
H18 H 1.042751 0.429193 -0.469449 0.067 Uiso 0.55(2) 1 calc R U P A 1
C19 C 0.8964(5) 0.3971(8) -0.4438(5) 0.069(3) Uani 0.55(2) 1 d G U P A 1
H19 H 0.875991 0.426115 -0.484491 0.082 Uiso 0.55(2) 1 calc R U P A 1
C20 C 0.8271(3) 0.3520(8) -0.3921(5) 0.0711(12) Uani 0.55(2) 1 d G U P A 1
H20 H 0.760213 0.350732 -0.398146 0.085 Uiso 0.55(2) 1 calc R U P A 1
C21 C 0.8576(4) 0.3086(8) -0.3314(5) 0.067(3) Uani 0.55(2) 1 d G U P A 1
H21 H 0.811194 0.278428 -0.296757 0.081 Uiso 0.55(2) 1 calc R U P A 1
C22 C 0.9575(4) 0.3105(6) -0.3224(4) 0.051(2) Uani 0.55(2) 1 d G U P A 1
H22 H 0.977953 0.281505 -0.281714 0.062 Uiso 0.55(2) 1 calc R U P A 1
C18B C 0.9900(8) 0.4126(7) -0.4203(7) 0.056(2) Uani 0.45(2) 1 d . U P A 2
H18B H 1.032951 0.451041 -0.445716 0.067 Uiso 0.45(2) 1 calc R U P A 2
C19B C 0.8903(9) 0.4148(9) -0.4305(8) 0.069(3) Uani 0.45(2) 1 d . U P A 2
H19B H 0.867915 0.454382 -0.462635 0.082 Uiso 0.45(2) 1 calc R U P A 2
C20B C 0.8264(8) 0.3607(11) -0.3947(8) 0.0711(12) Uani 0.45(2) 1 d . U P A 2
H20B H 0.759237 0.363017 -0.400731 0.085 Uiso 0.45(2) 1 calc R U P A 2
C21B C 0.8602(8) 0.3028(11) -0.3498(9) 0.067(3) Uani 0.45(2) 1 d . U P A 2
H21B H 0.816635 0.264028 -0.326438 0.081 Uiso 0.45(2) 1 calc R U P A 2
C22B C 0.9581(7) 0.3001(8) -0.3378(7) 0.051(2) Uani 0.45(2) 1 d . U P A 2
H22B H 0.978815 0.260407 -0.304947 0.062 Uiso 0.45(2) 1 calc R U P A 2
C23 C 1.5659(2) 0.17734(14) -0.42798(13) 0.0336(5) Uani 1 1 d . U . . .
C24 C 1.6650(2) 0.19345(17) -0.42764(16) 0.0464(6) Uani 1 1 d . U . . .
H24 H 1.685937 0.242231 -0.441000 0.056 Uiso 1 1 calc R U . . .
C25 C 1.7337(2) 0.1386(2) -0.40788(17) 0.0570(7) Uani 1 1 d . U . . .
H25 H 1.799984 0.150634 -0.407850 0.068 Uiso 1 1 calc R U . . .
C26 C 1.7035(3) 0.06656(19) -0.38834(18) 0.0592(8) Uani 1 1 d . U . . .
H26 H 1.749513 0.029452 -0.375301 0.071 Uiso 1 1 calc R U . . .
C27 C 1.6058(3) 0.04937(17) -0.38806(19) 0.0603(8) Uani 1 1 d . U . . .
H27 H 1.585412 0.000456 -0.374680 0.072 Uiso 1 1 calc R U . . .
C28 C 1.5368(2) 0.10435(15) -0.40758(16) 0.0471(6) Uani 1 1 d . U . . .
H28 H 1.470354 0.092016 -0.406948 0.056 Uiso 1 1 calc R U . . .
C29 C 1.55841(18) 0.32482(14) -0.50455(13) 0.0300(4) Uani 1 1 d . U . . .
C30 C 1.5710(2) 0.39248(15) -0.48935(15) 0.0415(6) Uani 1 1 d . U . . .
H30 H 1.537651 0.402639 -0.446320 0.050 Uiso 1 1 calc R U . . .
C31 C 1.6331(2) 0.44481(16) -0.53792(16) 0.0503(7) Uani 1 1 d . U . . .
H31 H 1.639806 0.490483 -0.527784 0.060 Uiso 1 1 calc R U . . .
C32 C 1.6849(2) 0.43034(17) -0.60088(16) 0.0467(6) Uani 1 1 d . U . . .
H32 H 1.726590 0.465916 -0.633224 0.056 Uiso 1 1 calc R U . . .
C33 C 1.6747(2) 0.36293(17) -0.61589(15) 0.0436(6) Uani 1 1 d . U . . .
H33 H 1.710221 0.352526 -0.658239 0.052 Uiso 1 1 calc R U . . .
C34 C 1.61176(19) 0.31069(15) -0.56820(14) 0.0373(5) Uani 1 1 d . U . . .
H34 H 1.605002 0.265280 -0.578880 0.045 Uiso 1 1 calc R U . . .
C35B C 1.4411(4) 0.2763(2) -0.3603(2) 0.0355(5) Uani 0.67(2) 1 d D U P B 1
C36B C 1.4734(15) 0.2337(8) -0.2992(6) 0.050(2) Uani 0.33(2) 1 d D U P B 2
H36B H 1.515123 0.193211 -0.303353 0.060 Uiso 0.33(2) 1 calc R U P B 2
C37B C 1.4485(16) 0.2536(11) -0.2339(6) 0.072(3) Uani 0.33(2) 1 d D U P B 2
H37B H 1.466250 0.222813 -0.193191 0.086 Uiso 0.33(2) 1 calc R U P B 2
C38B C 1.3983(16) 0.3178(11) -0.2285(6) 0.070(3) Uani 0.33(2) 1 d D U P B 2
H38B H 1.383967 0.331940 -0.184899 0.085 Uiso 0.33(2) 1 calc R U P B 2
C39B C 1.3699(13) 0.3605(8) -0.2875(6) 0.0591(11) Uani 0.33(2) 1 d D U P B 2
H39B H 1.335053 0.404010 -0.283968 0.071 Uiso 0.33(2) 1 calc R U P B 2
C40 C 1.3910(2) 0.34149(14) -0.35267(13) 0.0398(6) Uani 1 1 d DG U . . .
H40 H 1.381058 0.376379 -0.393381 0.048 Uiso 0.67(2) 1 calc R U P B 1
H40B H 1.375056 0.373913 -0.393134 0.048 Uiso 0.33(2) 1 calc R U P B 2
C39 C 1.3555(5) 0.3555(3) -0.28526(17) 0.0591(11) Uani 0.67(2) 1 d DG U P B 1
H39 H 1.325346 0.400555 -0.281185 0.071 Uiso 0.67(2) 1 calc R U P B 1
C38 C 1.3649(8) 0.3022(4) -0.22395(12) 0.070(3) Uani 0.67(2) 1 d DG U P B 1
H38 H 1.341133 0.311564 -0.178844 0.085 Uiso 0.67(2) 1 calc R U P B 1
C37 C 1.4099(10) 0.2349(4) -0.23004(17) 0.072(3) Uani 0.67(2) 1 d DG U P B 1
H37 H 1.416240 0.199178 -0.189014 0.086 Uiso 0.67(2) 1 calc R U P B 1
C36 C 1.4455(8) 0.2208(3) -0.2974(2) 0.050(2) Uani 0.67(2) 1 d DG U P B 1
H36 H 1.472255 0.174824 -0.301379 0.060 Uiso 0.67(2) 1 calc R U P B 1
C35 C 1.4360(4) 0.27415(19) -0.35877(15) 0.0355(5) Uani 0.33(2) 1 d DG U P B 2
C41 C 1.2194(3) 0.1761(3) -0.6366(2) 0.0396(5) Uani 0.671(13) 1 d G U P C 1
C42 C 1.3177(3) 0.1679(4) -0.6717(3) 0.0488(15) Uani 0.671(13) 1 d G U P C 1
H42 H 1.372249 0.176718 -0.651584 0.059 Uiso 0.671(13) 1 calc R U P C 1
C43 C 1.3345(3) 0.1467(5) -0.7368(3) 0.0641(19) Uani 0.671(13) 1 d G U P C 1
H43 H 1.400265 0.141210 -0.760293 0.077 Uiso 0.671(13) 1 calc R U P C 1
C44 C 1.2530(4) 0.1335(3) -0.7669(2) 0.0712(12) Uani 0.671(13) 1 d G U P C 1
H44 H 1.264223 0.119310 -0.810480 0.085 Uiso 0.671(13) 1 calc R U P C 1
C45 C 1.1547(3) 0.1417(4) -0.7318(3) 0.0608(16) Uani 0.671(13) 1 d G U P C 1
H45 H 1.100165 0.132919 -0.751959 0.073 Uiso 0.671(13) 1 calc R U P C 1
C46 C 1.1379(2) 0.1630(4) -0.6667(3) 0.0490(16) Uani 0.671(13) 1 d G U P C 1
H46 H 1.072148 0.168428 -0.643250 0.059 Uiso 0.671(13) 1 calc R U P C 1
C41B C 1.2153(7) 0.1784(6) -0.6382(5) 0.0396(5) Uani 0.329(13) 1 d G U P C 2
C42B C 1.3087(6) 0.1983(7) -0.6812(5) 0.0488(15) Uani 0.329(13) 1 d G U P C 2
H42B H 1.354976 0.223329 -0.665364 0.059 Uiso 0.329(13) 1 calc R U P C 2
C43B C 1.3331(7) 0.1807(8) -0.7480(5) 0.0641(19) Uani 0.329(13) 1 d G U P C 2
H43B H 1.395661 0.193948 -0.776798 0.077 Uiso 0.329(13) 1 calc R U P C 2
C44B C 1.2640(9) 0.1432(8) -0.7717(5) 0.0712(12) Uani 0.329(13) 1 d G U P C 2
H44B H 1.280319 0.131425 -0.816355 0.085 Uiso 0.329(13) 1 calc R U P C 2
C45B C 1.1705(9) 0.1233(8) -0.7286(7) 0.0608(16) Uani 0.329(13) 1 d G U P C 2
H45B H 1.124293 0.098282 -0.744477 0.073 Uiso 0.329(13) 1 calc R U P C 2
C46B C 1.1462(7) 0.1409(8) -0.6619(7) 0.0490(16) Uani 0.329(13) 1 d G U P C 2
H46B H 1.083605 0.127663 -0.633043 0.059 Uiso 0.329(13) 1 calc R U P C 2
C47 C 1.1140(2) 0.13504(15) -0.48972(14) 0.0375(5) Uani 1 1 d . U . . .
C48 C 1.1288(3) 0.06223(16) -0.49449(18) 0.0525(7) Uani 1 1 d . U . . .
H48 H 1.173594 0.050768 -0.532999 0.063 Uiso 1 1 calc R U . . .
C49 C 1.0771(3) 0.0062(2) -0.4421(2) 0.0736(9) Uani 1 1 d . U . . .
H49 H 1.086262 -0.042409 -0.446192 0.088 Uiso 1 1 calc R U . . .
C50 C 1.0128(3) 0.0226(2) -0.3844(2) 0.0804(10) Uani 1 1 d . U . . .
H50 H 0.978450 -0.014945 -0.349299 0.097 Uiso 1 1 calc R U . . .
C51 C 0.9989(3) 0.0942(2) -0.37843(18) 0.0676(8) Uani 1 1 d . U . . .
H51 H 0.955291 0.105122 -0.339142 0.081 Uiso 1 1 calc R U . . .
C52 C 1.0491(2) 0.14996(19) -0.43020(15) 0.0492(6) Uani 1 1 d . U . . .
H52 H 1.039504 0.198338 -0.425351 0.059 Uiso 1 1 calc R U . . .
C53 C 1.0982(2) 0.28129(15) -0.57557(15) 0.0394(5) Uani 1 1 d . U . . .
C54 C 0.9948(2) 0.2692(2) -0.5612(2) 0.0661(10) Uani 1 1 d . U . . .
H54 H 0.969071 0.223447 -0.535757 0.079 Uiso 1 1 calc R U . . .
C55 C 0.9299(3) 0.3251(2) -0.5845(2) 0.0830(12) Uani 1 1 d . U . . .
H55 H 0.860643 0.316588 -0.574705 0.100 Uiso 1 1 calc R U . . .
C56 C 0.9659(3) 0.3929(2) -0.6218(2) 0.0735(10) Uani 1 1 d . U . . .
H56 H 0.921454 0.430589 -0.636355 0.088 Uiso 1 1 calc R U . . .
C57 C 1.0672(3) 0.40449(19) -0.63733(19) 0.0641(8) Uani 1 1 d . U . . .
H57 H 1.092345 0.450232 -0.663317 0.077 Uiso 1 1 calc R U . . .
C58 C 1.1334(2) 0.34913(16) -0.61496(16) 0.0493(7) Uani 1 1 d . U . . .
H58 H 1.202680 0.357762 -0.626651 0.059 Uiso 1 1 calc R U . . .
Ru1A Ru 0.87074(2) 0.23629(2) -0.00796(2) 0.02797(6) Uani 1 1 d . . . . .
S008 S 0.72288(7) 0.45945(5) 0.00853(5) 0.0604(2) Uani 1 1 d . . . . .
P1A P 1.03721(5) 0.28269(4) -0.01608(3) 0.03073(14) Uani 1 1 d . U . . .
P2A P 0.70694(5) 0.18637(4) -0.00603(4) 0.03648(16) Uani 1 1 d D U . . .
O1A O 0.94986(17) 0.18761(13) -0.14459(11) 0.0593(6) Uani 1 1 d . . . . .
O2A O 0.8128(3) 0.3184(2) 0.22192(18) 0.0626(9) Uani 0.635(3) 1 d D U P D 1
H2A H 0.789032 0.337219 0.186056 0.094 Uiso 0.635(3) 1 calc R U P D 1
O4 O 0.9174(5) 0.2553(3) 0.2439(3) 0.0626(9) Uani 0.365(3) 1 d D U P D 2
H4 H 0.943165 0.214287 0.252689 0.094 Uiso 0.365(3) 1 calc R U P D 2
N00F N 0.78094(18) 0.33606(12) 0.08999(12) 0.0408(6) Uani 1 1 d . . . . .
N00G N 0.80656(17) 0.34626(12) -0.03658(11) 0.0366(5) Uani 1 1 d . . . . .
N009 N 0.82661(16) 0.26809(11) 0.08913(10) 0.0315(5) Uani 1 1 d . . . . .
C1A C 0.91315(18) 0.14582(14) 0.06391(12) 0.0295(5) Uani 1 1 d . . . . .
C01L C 0.8198(13) 0.2499(11) 0.2193(7) 0.0357(18) Uani 0.365(3) 1 d D U P D 2
H01L H 0.783136 0.296939 0.213444 0.043 Uiso 0.365(3) 1 calc R U P D 2
C2A C 0.9519(2) 0.07751(14) 0.05409(14) 0.0371(6) Uani 1 1 d . . . . .
H2AA H 0.959152 0.067349 0.008820 0.044 Uiso 1 1 calc R U . . .
C3A C 0.9797(2) 0.02455(15) 0.10941(15) 0.0435(7) Uani 1 1 d . . . . .
H3A H 1.005404 -0.020244 0.100633 0.052 Uiso 1 1 calc R U . . .
C4A C 0.9699(2) 0.03702(15) 0.17751(15) 0.0419(7) Uani 1 1 d . . . . .
H4A H 0.990418 0.001540 0.214231 0.050 Uiso 1 1 calc R U . . .
C5A C 0.9293(2) 0.10285(15) 0.19031(13) 0.0356(6) Uani 1 1 d . . . . .
H5A H 0.921686 0.111577 0.236170 0.043 Uiso 1 1 calc R U . . .
C6A C 0.89940(18) 0.15678(14) 0.13496(13) 0.0303(5) Uani 1 1 d . . . . .
C7A C 0.85035(19) 0.22576(14) 0.14731(13) 0.0322(6) Uani 1 1 d D . . . .
C8A C 0.7756(2) 0.37077(15) 0.02350(15) 0.0395(6) Uani 1 1 d . . . . .
C9A C 0.7388(2) 0.46158(17) -0.08272(17) 0.0522(8) Uani 1 1 d . . . . .
C10A C 0.7127(3) 0.5165(2) -0.1371(2) 0.0686(10) Uani 1 1 d . . . . .
H10A H 0.683513 0.560046 -0.127326 0.082 Uiso 1 1 calc R U . . .
C11A C 0.7305(3) 0.5060(2) -0.2058(2) 0.0717(11) Uani 1 1 d . . . . .
H11A H 0.714452 0.543161 -0.242994 0.086 Uiso 1 1 calc R U . . .
C12A C 0.7718(3) 0.4408(2) -0.22049(18) 0.0641(10) Uani 1 1 d . . . . .
H12A H 0.781805 0.434031 -0.267145 0.077 Uiso 1 1 calc R U . . .
C13A C 0.7985(2) 0.38554(18) -0.16617(16) 0.0523(8) Uani 1 1 d . . . . .
H13A H 0.826335 0.341758 -0.176252 0.063 Uiso 1 1 calc R U . . .
C14A C 0.7834(2) 0.39590(16) -0.09648(15) 0.0430(7) Uani 1 1 d . . . . .
C15A C 0.9182(2) 0.20601(15) -0.09218(14) 0.0368(6) Uani 1 1 d . . . . .
C16A C 0.8412(7) 0.2433(6) 0.2205(4) 0.0357(18) Uani 0.635(3) 1 d D U P D 1
H16A H 0.908103 0.235230 0.234173 0.043 Uiso 0.635(3) 1 calc R U P D 1
C17A C 0.7673(6) 0.1946(5) 0.2791(3) 0.0401(10) Uani 0.635(3) 1 d DG U P D 1
C22A C 0.6788(6) 0.1685(4) 0.2666(3) 0.0495(15) Uani 0.635(3) 1 d DG U P D 1
H22A H 0.660399 0.183523 0.221659 0.059 Uiso 0.635(3) 1 calc R U P D 1
C21A C 0.6177(5) 0.1198(4) 0.3211(3) 0.0692(18) Uani 0.635(3) 1 d DG U P D 1
H21A H 0.558484 0.102337 0.312732 0.083 Uiso 0.635(3) 1 calc R U P D 1
C20A C 0.6452(5) 0.0974(4) 0.3882(3) 0.076(2) Uani 0.635(3) 1 d DG U P D 1
H20A H 0.604349 0.064809 0.424738 0.091 Uiso 0.635(3) 1 calc R U P D 1
C19A C 0.7337(5) 0.1235(6) 0.4008(3) 0.071(2) Uani 0.635(3) 1 d DG U P D 1
H19A H 0.752128 0.108466 0.445671 0.086 Uiso 0.635(3) 1 calc R U P D 1
C18A C 0.7948(5) 0.1722(6) 0.3462(4) 0.0575(16) Uani 0.635(3) 1 d DG U P D 1
H18A H 0.854045 0.189652 0.354599 0.069 Uiso 0.635(3) 1 calc R U P D 1
C17C C 0.7576(12) 0.1887(9) 0.2747(7) 0.0401(10) Uani 0.365(3) 1 d DG U P D 2
C22C C 0.6822(12) 0.1548(8) 0.2534(5) 0.0495(15) Uani 0.365(3) 1 d DG U P D 2
H22C H 0.675237 0.165481 0.205474 0.059 Uiso 0.365(3) 1 calc R U P D 2
C21C C 0.6172(10) 0.1050(7) 0.3039(7) 0.0692(18) Uani 0.365(3) 1 d DG U P D 2
H21C H 0.566712 0.082394 0.289635 0.083 Uiso 0.365(3) 1 calc R U P D 2
C20C C 0.6275(11) 0.0891(8) 0.3755(6) 0.076(2) Uani 0.365(3) 1 d DG U P D 2
H20C H 0.584011 0.055785 0.409260 0.091 Uiso 0.365(3) 1 calc R U P D 2
C19C C 0.7029(11) 0.1229(10) 0.3968(6) 0.071(2) Uani 0.365(3) 1 d DG U P D 2
H19C H 0.709835 0.112264 0.444725 0.086 Uiso 0.365(3) 1 calc R U P D 2
C18C C 0.7679(10) 0.1727(11) 0.3463(7) 0.0575(16) Uani 0.365(3) 1 d DG U P D 2
H18C H 0.818362 0.195351 0.360564 0.069 Uiso 0.365(3) 1 calc R U P D 2
C23A C 1.0840(2) 0.35798(15) -0.09311(13) 0.0372(5) Uani 1 1 d . U . . .
C24A C 1.1656(2) 0.40013(18) -0.09278(17) 0.0550(7) Uani 1 1 d . U . . .
H24A H 1.197907 0.390130 -0.053267 0.066 Uiso 1 1 calc R U . . .
C25A C 1.1999(3) 0.4571(2) -0.15063(19) 0.0698(9) Uani 1 1 d . U . . .
H25A H 1.254996 0.484998 -0.149936 0.084 Uiso 1 1 calc R U . . .
C26A C 1.1524(3) 0.4723(2) -0.20906(17) 0.0674(9) Uani 1 1 d . U . . .
H26A H 1.174254 0.511423 -0.247337 0.081 Uiso 1 1 calc R U . . .
C27A C 1.0737(3) 0.43042(17) -0.21105(15) 0.0561(7) Uani 1 1 d . U . . .
H27A H 1.042815 0.440109 -0.251210 0.067 Uiso 1 1 calc R U . . .
C28A C 1.0392(2) 0.37307(16) -0.15325(14) 0.0441(6) Uani 1 1 d . U . . .
H28A H 0.985269 0.344525 -0.155062 0.053 Uiso 1 1 calc R U . . .
C29A C 1.0508(2) 0.32423(14) 0.05824(13) 0.0358(5) Uani 1 1 d DG U . . .
C30C C 1.1198(7) 0.2988(5) 0.1035(5) 0.0489(13) Uani 0.286(11) 1 d DG U P E 2
H30C H 1.156275 0.255826 0.100052 0.059 Uiso 0.286(11) 1 calc R U P E 2
C31C C 1.1342(11) 0.3376(7) 0.1539(6) 0.0669(17) Uani 0.286(11) 1 d DG U P E 2
H31C H 1.180395 0.320566 0.184137 0.080 Uiso 0.286(11) 1 calc R U P E 2
C32C C 1.0797(13) 0.4018(7) 0.1590(7) 0.0693(16) Uani 0.286(11) 1 d DG U P E 2
H32C H 1.089380 0.427762 0.192699 0.083 Uiso 0.286(11) 1 calc R U P E 2
C33C C 1.0107(13) 0.4272(7) 0.1137(8) 0.0602(12) Uani 0.286(11) 1 d DG U P E 2
H33C H 0.974244 0.470220 0.117176 0.072 Uiso 0.286(11) 1 calc R U P E 2
C34C C 0.9963(9) 0.3885(5) 0.0634(6) 0.0419(11) Uani 0.286(11) 1 d DG U P E 2
H34C H 0.950123 0.405481 0.033090 0.050 Uiso 0.286(11) 1 calc R U P E 2
C30A C 1.0811(5) 0.2850(3) 0.1205(3) 0.0489(13) Uani 0.714(11) 1 d D U P E 1
H30A H 1.097151 0.235308 0.125593 0.059 Uiso 0.714(11) 1 calc R U P E 1
C31A C 1.0876(6) 0.3204(4) 0.1756(3) 0.0669(17) Uani 0.714(11) 1 d D U P E 1
H31A H 1.111603 0.295017 0.216329 0.080 Uiso 0.714(11) 1 calc R U P E 1
C32A C 1.0585(6) 0.3926(4) 0.1694(3) 0.0693(16) Uani 0.714(11) 1 d D U P E 1
H32A H 1.060219 0.415428 0.206938 0.083 Uiso 0.714(11) 1 calc R U P E 1
C33A C 1.0270(6) 0.4311(4) 0.1089(4) 0.0602(12) Uani 0.714(11) 1 d D U P E 1
H33A H 1.009619 0.480493 0.104709 0.072 Uiso 0.714(11) 1 calc R U P E 1
C34A C 1.0208(4) 0.3972(3) 0.0537(3) 0.0419(11) Uani 0.714(11) 1 d D U P E 1
H34A H 0.996534 0.423269 0.013387 0.050 Uiso 0.714(11) 1 calc R U P E 1
C35A C 1.14544(14) 0.21800(11) -0.02246(12) 0.0437(5) Uani 1 1 d DG U . . .
C40A C 1.14184(16) 0.15885(14) -0.05421(15) 0.0464(5) Uani 0.730(2) 1 d DG U P
F 1
H40A H 1.083048 0.149469 -0.069327 0.056 Uiso 0.730(2) 1 calc R U P F 1
C39A C 1.2261(2) 0.11371(14) -0.06335(18) 0.0617(8) Uani 0.730(2) 1 d DG U P F
1
H39A H 1.223687 0.074133 -0.084595 0.074 Uiso 0.730(2) 1 calc R U P F 1
C38A C 1.31396(17) 0.12773(15) -0.04076(19) 0.0573(13) Uani 0.730(2) 1 d DG U P
F 1
H38A H 1.370338 0.097528 -0.046876 0.069 Uiso 0.730(2) 1 calc R U P F 1
C37A C 1.31756(15) 0.18688(16) -0.00901(18) 0.0617(8) Uani 0.730(2) 1 d DG U P
F 1
H37A H 1.376352 0.196258 0.006112 0.074 Uiso 0.730(2) 1 calc R U P F 1
C36A C 1.23330(17) 0.23202(12) 0.00014(14) 0.0464(5) Uani 0.730(2) 1 d DG U P F
1
H36A H 1.235714 0.271596 0.021380 0.056 Uiso 0.730(2) 1 calc R U P F 1
C36C C 1.1523(8) 0.1591(5) 0.0367(6) 0.0464(5) Uani 0.270(2) 1 d D U P F 2
H36C H 1.107972 0.155928 0.079987 0.056 Uiso 0.270(2) 1 calc R U P F 2
C37C C 1.2269(9) 0.1057(7) 0.0289(6) 0.0617(8) Uani 0.270(2) 1 d D U P F 2
H37C H 1.241935 0.072205 0.069030 0.074 Uiso 0.270(2) 1 calc R U P F 2
C38C C 1.2779(9) 0.1027(6) -0.0384(7) 0.055(3) Uani 0.270(2) 1 d D U P F 2
H38C H 1.326042 0.066150 -0.044067 0.066 Uiso 0.270(2) 1 calc R U P F 2
C39C C 1.2584(9) 0.1524(7) -0.0958(7) 0.0617(8) Uani 0.270(2) 1 d D U P F 2
H39C H 1.293525 0.150233 -0.141146 0.074 Uiso 0.270(2) 1 calc R U P F 2
C40C C 1.1871(8) 0.2067(6) -0.0886(6) 0.0464(5) Uani 0.270(2) 1 d D U P F 2
H40C H 1.167026 0.236037 -0.129255 0.056 Uiso 0.270(2) 1 calc R U P F 2
C41A C 0.6439(2) 0.10894(16) 0.06194(15) 0.0397(5) Uani 1 1 d . U . . .
C42A C 0.6787(2) 0.07353(18) 0.12232(16) 0.0534(7) Uani 1 1 d . U . . .
H42A H 0.740469 0.087154 0.130413 0.064 Uiso 1 1 calc R U . . .
C43A C 0.6231(3) 0.0171(2) 0.17216(19) 0.0690(10) Uani 1 1 d . U . . .
H43A H 0.648099 -0.006417 0.213064 0.083 Uiso 1 1 calc R U . . .
C44A C 0.5331(3) -0.0038(2) 0.1616(2) 0.0688(9) Uani 1 1 d . U . . .
H44A H 0.495315 -0.040135 0.195926 0.083 Uiso 1 1 calc R U . . .
C45A C 0.4977(3) 0.0290(2) 0.0997(2) 0.0707(10) Uani 1 1 d . U . . .
H45A H 0.436877 0.013770 0.091530 0.085 Uiso 1 1 calc R U . . .
C46A C 0.5526(2) 0.0844(2) 0.04999(19) 0.0616(8) Uani 1 1 d . U . . .
H46A H 0.528984 0.105774 0.007946 0.074 Uiso 1 1 calc R U . . .
C47A C 0.7116(2) 0.14519(15) -0.08533(12) 0.0470(6) Uani 1 1 d DG U . . .
C48A C 0.6908(5) 0.1787(2) -0.15265(18) 0.0649(15) Uani 0.593(8) 1 d DG U P G 2
H48A H 0.665930 0.226663 -0.161119 0.078 Uiso 0.593(8) 1 calc R U P G 2
C49A C 0.7070(6) 0.1406(3) -0.20731(15) 0.0718(16) Uani 0.593(8) 1 d DG U P G 2
H49A H 0.693013 0.163051 -0.252354 0.086 Uiso 0.593(8) 1 calc R U P G 2
C50A C 0.7441(5) 0.0690(3) -0.1947(2) 0.0625(14) Uani 0.593(8) 1 d DG U P G 2
H50A H 0.754956 0.043466 -0.231231 0.075 Uiso 0.593(8) 1 calc R U P G 2
C51A C 0.7650(4) 0.0354(2) -0.1273(3) 0.0573(12) Uani 0.593(8) 1 d DG U P G 2
H51A H 0.789817 -0.012509 -0.118875 0.069 Uiso 0.593(8) 1 calc R U P G 2
C52A C 0.7488(4) 0.07354(18) -0.0727(2) 0.0556(13) Uani 0.593(8) 1 d DG U P G 2
H52A H 0.762735 0.051102 -0.027639 0.067 Uiso 0.593(8) 1 calc R U P G 2
C48C C 0.6560(10) 0.1823(6) -0.1389(5) 0.0649(15) Uani 0.407(8) 1 d D U P G 1
H48C H 0.615651 0.223075 -0.133031 0.078 Uiso 0.407(8) 1 calc R U P G 1
C49C C 0.6651(10) 0.1542(6) -0.2008(5) 0.0718(16) Uani 0.407(8) 1 d D U P G 1
H49C H 0.628263 0.175677 -0.236330 0.086 Uiso 0.407(8) 1 calc R U P G 1
C50C C 0.7266(9) 0.0963(7) -0.2097(5) 0.0625(14) Uani 0.407(8) 1 d D U P G 1
H50C H 0.735368 0.081412 -0.252923 0.075 Uiso 0.407(8) 1 calc R U P G 1
C51C C 0.7765(8) 0.0588(6) -0.1565(6) 0.0573(12) Uani 0.407(8) 1 d D U P G 1
H51C H 0.813985 0.016469 -0.160837 0.069 Uiso 0.407(8) 1 calc R U P G 1
C52C C 0.7678(8) 0.0879(5) -0.0954(5) 0.0556(13) Uani 0.407(8) 1 d D U P G 1
H52C H 0.804022 0.065246 -0.059914 0.067 Uiso 0.407(8) 1 calc R U P G 1
C53A C 0.6042(2) 0.25612(14) -0.00322(15) 0.0494(7) Uani 0.827(3) 1 d DG U P H
1
C58A C 0.5839(2) 0.30684(17) -0.06347(13) 0.0682(10) Uani 0.827(3) 1 d DG U P H
1
H58A H 0.620927 0.305607 -0.108557 0.082 Uiso 0.827(3) 1 calc R U P H 1
C57A C 0.5084(2) 0.35939(16) -0.05632(16) 0.0855(12) Uani 0.827(3) 1 d DG U P H
1
H57A H 0.494871 0.393326 -0.096633 0.103 Uiso 0.827(3) 1 calc R U P H 1
C56A C 0.4531(2) 0.36123(17) 0.01107(19) 0.1021(16) Uani 0.827(3) 1 d DG U P H
1
H56A H 0.402618 0.396391 0.015850 0.122 Uiso 0.827(3) 1 calc R U P H 1
C55A C 0.4734(2) 0.3105(2) 0.07132(15) 0.0937(15) Uani 0.827(3) 1 d DG U P H 1
H55A H 0.436418 0.311737 0.116411 0.112 Uiso 0.827(3) 1 calc R U P H 1
C54A C 0.5489(2) 0.25795(16) 0.06418(13) 0.0724(12) Uani 0.827(3) 1 d DG U P H
1
H54A H 0.562474 0.224017 0.104488 0.087 Uiso 0.827(3) 1 calc R U P H 1
C53C C 0.5945(9) 0.2465(8) -0.0027(8) 0.0494(7) Uani 0.173(3) 1 d DG U P H 2
C54C C 0.5851(10) 0.2915(9) 0.0460(8) 0.0724(12) Uani 0.173(3) 1 d DG U P H 2
H54C H 0.635829 0.292011 0.072514 0.087 Uiso 0.173(3) 1 calc R U P H 2
C55C C 0.4999(13) 0.3358(9) 0.0551(9) 0.0937(15) Uani 0.173(3) 1 d DG U P H 2
H55C H 0.493634 0.365914 0.087668 0.112 Uiso 0.173(3) 1 calc R U P H 2
C56C C 0.4241(10) 0.3350(10) 0.0155(10) 0.1021(16) Uani 0.173(3) 1 d DG U P H 2
H56C H 0.367076 0.364639 0.021547 0.122 Uiso 0.173(3) 1 calc R U P H 2
C57C C 0.4334(9) 0.2900(9) -0.0332(9) 0.0855(12) Uani 0.173(3) 1 d DG U P H 2
H57C H 0.382710 0.289460 -0.059728 0.103 Uiso 0.173(3) 1 calc R U P H 2
C58C C 0.5186(10) 0.2457(8) -0.0423(7) 0.0682(10) Uani 0.173(3) 1 d DG U P H 2
H58C H 0.524905 0.215557 -0.074883 0.082 Uiso 0.173(3) 1 calc R U P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C15 1.845(3) . ?
Ru1 C1 2.052(2) . ?
Ru1 N1 2.0763(19) . ?
Ru1 N3 2.220(2) . ?
Ru1 P2 2.4009(7) . ?
Ru1 P1 2.4099(7) . ?
S1 C9 1.743(3) . ?
S1 C8 1.751(3) . ?
P1 C35B 1.831(4) . ?
P1 C29 1.832(3) . ?
P1 C23 1.840(3) . ?
P1 C35 1.847(3) . ?
P2 C47 1.820(3) . ?
P2 C53 1.840(3) . ?
P2 C41 1.859(4) . ?
P2 C41B 1.864(8) . ?
O1 C15 1.153(3) . ?
O2 C16 1.410(3) . ?
O2 H2 0.8200 . ?
N1 C7 1.309(3) . ?
N1 N2 1.390(3) . ?
N2 C8 1.332(3) . ?
N3 C8 1.336(3) . ?
N3 C14 1.398(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.382(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4B 0.9300 . ?
C5 C6 1.405(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(3) . ?
C7 C16 1.522(3) . ?
C9 C10 1.387(4) . ?
C9 C14 1.399(4) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C16 C17 1.533(4) . ?
C16 H16 0.9800 . ?
C17 C18B 1.365(10) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 C22B 1.394(9) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C18B C19B 1.388(11) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.335(13) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.344(13) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.377(11) . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
C23 C24 1.381(4) . ?
C23 C28 1.383(4) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.386(3) . ?
C29 C34 1.387(3) . ?
C30 C31 1.380(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35B C40 1.389(5) . ?
C35B C36 1.418(6) . ?
C36B C37B 1.381(11) . ?
C36B C35 1.396(10) . ?
C36B H36B 0.9300 . ?
C37B C38B 1.365(13) . ?
C37B H37B 0.9300 . ?
C38B C39B 1.347(12) . ?
C38B H38B 0.9300 . ?
C39B C40 1.370(10) . ?
C39B H39B 0.9300 . ?
C40 C39 1.3900 . ?
C40 C35 1.3900 . ?
C40 H40 0.9300 . ?
C40 H40B 0.9300 . ?
C39 C38 1.3900 . ?
C39 H39 0.9300 . ?
C38 C37 1.3900 . ?
C38 H38 0.9300 . ?
C37 C36 1.3900 . ?
C37 H37 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9300 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9300 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9300 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9300 . ?
C46B H46B 0.9300 . ?
C47 C48 1.386(4) . ?
C47 C52 1.391(4) . ?
C48 C49 1.391(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.370(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.370(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.376(4) . ?
C53 C54 1.386(4) . ?
C54 C55 1.379(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.367(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.357(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.379(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
Ru1A C15A 1.849(3) . ?
Ru1A C1A 2.064(2) . ?
Ru1A N009 2.0837(19) . ?
Ru1A N00G 2.182(2) . ?
Ru1A P1A 2.4030(7) . ?
Ru1A P2A 2.4221(7) . ?
S008 C9A 1.741(3) . ?
S008 C8A 1.754(3) . ?
P1A C29A 1.831(2) . ?
P1A C23A 1.841(3) . ?
P1A C35A 1.8527(17) . ?
P2A C41A 1.839(3) . ?
P2A C53C 1.842(8) . ?
P2A C53A 1.856(2) . ?
P2A C47A 1.866(2) . ?
O1A C15A 1.152(3) . ?
O2A C16A 1.442(11) . ?
O2A H2A 0.8200 . ?
O4 C01L 1.493(16) . ?
O4 H4 0.8200 . ?
N00F C8A 1.321(3) . ?
N00F N009 1.386(3) . ?
N00G C8A 1.341(3) . ?
N00G C14A 1.388(3) . ?
N009 C7A 1.308(3) . ?
C1A C2A 1.396(3) . ?
C1A C6A 1.421(3) . ?
C01L C17C 1.536(11) . ?
C01L C7A 1.549(13) . ?
C01L H01L 0.9800 . ?
C2A C3A 1.380(4) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.379(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.378(4) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.401(3) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.468(3) . ?
C7A C16A 1.515(7) . ?
C9A C10A 1.379(4) . ?
C9A C14A 1.400(4) . ?
C10A C11A 1.372(5) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.381(5) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.385(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.390(4) . ?
C13A H13A 0.9300 . ?
C16A C17A 1.518(6) . ?
C16A H16A 0.9800 . ?
C17A C22A 1.3900 . ?
C17A C18A 1.3900 . ?
C22A C21A 1.3900 . ?
C22A H22A 0.9300 . ?
C21A C20A 1.3900 . ?
C21A H21A 0.9300 . ?
C20A C19A 1.3900 . ?
C20A H20A 0.9300 . ?
C19A C18A 1.3900 . ?
C19A H19A 0.9300 . ?
C18A H18A 0.9300 . ?
C17C C22C 1.3900 . ?
C17C C18C 1.3900 . ?
C22C C21C 1.3900 . ?
C22C H22C 0.9300 . ?
C21C C20C 1.3900 . ?
C21C H21C 0.9300 . ?
C20C C19C 1.3900 . ?
C20C H20C 0.9300 . ?
C19C C18C 1.3900 . ?
C19C H19C 0.9300 . ?
C18C H18C 0.9300 . ?
C23A C28A 1.381(4) . ?
C23A C24A 1.382(4) . ?
C24A C25A 1.384(4) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.373(5) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.356(5) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.389(4) . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
C29A C30A 1.385(5) . ?
C29A C30C 1.3900 . ?
C29A C34C 1.3900 . ?
C29A C34A 1.390(5) . ?
C30C C31C 1.3900 . ?
C30C H30C 0.9300 . ?
C31C C32C 1.3900 . ?
C31C H31C 0.9300 . ?
C32C C33C 1.3900 . ?
C32C H32C 0.9300 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9300 . ?
C34C H34C 0.9300 . ?
C30A C31A 1.401(5) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.370(7) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.361(7) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.383(5) . ?
C33A H33A 0.9300 . ?
C34A H34A 0.9300 . ?
C35A C40C 1.365(10) . ?
C35A C40A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A C36C 1.412(10) . ?
C40A C39A 1.3900 . ?
C40A H40A 0.9300 . ?
C39A C38A 1.3900 . ?
C39A H39A 0.9300 . ?
C38A C37A 1.3900 . ?
C38A H38A 0.9300 . ?
C37A C36A 1.3900 . ?
C37A H37A 0.9300 . ?
C36A H36A 0.9300 . ?
C36C C37C 1.394(11) . ?
C36C H36C 0.9300 . ?
C37C C38C 1.374(13) . ?
C37C H37C 0.9300 . ?
C38C C39C 1.337(13) . ?
C38C H38C 0.9300 . ?
C39C C40C 1.376(11) . ?
C39C H39C 0.9300 . ?
C40C H40C 0.9300 . ?
C41A C42A 1.363(4) . ?
C41A C46A 1.406(4) . ?
C42A C43A 1.396(4) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.353(5) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.378(5) . ?
C44A H44A 0.9300 . ?
C45A C46A 1.378(5) . ?
C45A H45A 0.9300 . ?
C46A H46A 0.9300 . ?
C47A C52C 1.312(9) . ?
C47A C48A 1.3900 . ?
C47A C52A 1.3900 . ?
C47A C48C 1.427(9) . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9300 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9300 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9300 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9300 . ?
C52A H52A 0.9300 . ?
C48C C49C 1.405(9) . ?
C48C H48C 0.9300 . ?
C49C C50C 1.354(11) . ?
C49C H49C 0.9300 . ?
C50C C51C 1.377(10) . ?
C50C H50C 0.9300 . ?
C51C C52C 1.399(9) . ?
C51C H51C 0.9300 . ?
C52C H52C 0.9300 . ?
C53A C58A 1.3900 . ?
C53A C54A 1.3900 . ?
C58A C57A 1.3900 . ?
C58A H58A 0.9300 . ?
C57A C56A 1.3900 . ?
C57A H57A 0.9300 . ?
C56A C55A 1.3900 . ?
C56A H56A 0.9300 . ?
C55A C54A 1.3900 . ?
C55A H55A 0.9300 . ?
C54A H54A 0.9300 . ?
C53C C54C 1.3900 . ?
C53C C58C 1.3900 . ?
C54C C55C 1.3900 . ?
C54C H54C 0.9300 . ?
C55C C56C 1.3900 . ?
C55C H55C 0.9300 . ?
C56C C57C 1.3900 . ?
C56C H56C 0.9300 . ?
C57C C58C 1.3900 . ?
C57C H57C 0.9300 . ?
C58C H58C 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Ru1 C1 92.19(11) . . ?
C15 Ru1 N1 170.58(10) . . ?
C1 Ru1 N1 78.52(9) . . ?
C15 Ru1 N3 114.57(10) . . ?
C1 Ru1 N3 153.16(9) . . ?
N1 Ru1 N3 74.77(8) . . ?
C15 Ru1 P2 86.41(8) . . ?
C1 Ru1 P2 89.92(7) . . ?
N1 Ru1 P2 91.93(6) . . ?
N3 Ru1 P2 93.61(5) . . ?
C15 Ru1 P1 92.23(8) . . ?
C1 Ru1 P1 87.31(7) . . ?
N1 Ru1 P1 88.95(6) . . ?
N3 Ru1 P1 89.52(5) . . ?
P2 Ru1 P1 176.87(2) . . ?
C9 S1 C8 89.51(13) . . ?
C35B P1 C29 105.7(2) . . ?
C35B P1 C23 100.55(15) . . ?
C29 P1 C23 100.45(12) . . ?
C29 P1 C35 107.90(19) . . ?
C23 P1 C35 100.94(13) . . ?
C35B P1 Ru1 115.72(18) . . ?
C29 P1 Ru1 112.17(8) . . ?
C23 P1 Ru1 120.16(8) . . ?
C35 P1 Ru1 113.68(18) . . ?
C47 P2 C53 103.65(13) . . ?
C47 P2 C41 103.68(18) . . ?
C53 P2 C41 99.59(18) . . ?
C47 P2 C41B 104.0(3) . . ?
C53 P2 C41B 97.3(4) . . ?
C47 P2 Ru1 110.50(8) . . ?
C53 P2 Ru1 120.64(9) . . ?
C41 P2 Ru1 116.70(14) . . ?
C41B P2 Ru1 118.5(3) . . ?
C16 O2 H2 109.5 . . ?
C7 N1 N2 120.9(2) . . ?
C7 N1 Ru1 118.78(17) . . ?
N2 N1 Ru1 120.30(15) . . ?
C8 N2 N1 109.3(2) . . ?
C8 N3 C14 111.0(2) . . ?
C8 N3 Ru1 108.34(16) . . ?
C14 N3 Ru1 140.51(18) . . ?
C2 C1 C6 116.6(2) . . ?
C2 C1 Ru1 130.44(19) . . ?
C6 C1 Ru1 113.01(17) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2B 119.1 . . ?
C1 C2 H2B 119.1 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4B 120.2 . . ?
C5 C4 H4B 120.2 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C7 123.1(2) . . ?
C1 C6 C7 116.5(2) . . ?
N1 C7 C6 113.0(2) . . ?
N1 C7 C16 124.5(2) . . ?
C6 C7 C16 122.5(2) . . ?
N2 C8 N3 127.1(2) . . ?
N2 C8 S1 118.23(19) . . ?
N3 C8 S1 114.70(18) . . ?
C10 C9 C14 121.9(3) . . ?
C10 C9 S1 128.0(3) . . ?
C14 C9 S1 110.16(19) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 N3 126.5(3) . . ?
C13 C14 C9 118.8(3) . . ?
N3 C14 C9 114.7(2) . . ?
O1 C15 Ru1 172.4(3) . . ?
O2 C16 C7 113.7(2) . . ?
O2 C16 C17 111.7(2) . . ?
C7 C16 C17 110.9(2) . . ?
O2 C16 H16 106.7 . . ?
C7 C16 H16 106.7 . . ?
C17 C16 H16 106.7 . . ?
C18 C17 C22 120.0 . . ?
C18B C17 C22B 115.7(7) . . ?
C18B C17 C16 120.4(5) . . ?
C18 C17 C16 121.5(3) . . ?
C22 C17 C16 118.5(3) . . ?
C22B C17 C16 123.8(6) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C17 C18B C19B 122.1(8) . . ?
C17 C18B H18B 119.0 . . ?
C19B C18B H18B 119.0 . . ?
C20B C19B C18B 120.6(9) . . ?
C20B C19B H19B 119.7 . . ?
C18B C19B H19B 119.7 . . ?
C19B C20B C21B 119.3(8) . . ?
C19B C20B H20B 120.4 . . ?
C21B C20B H20B 120.4 . . ?
C20B C21B C22B 121.1(9) . . ?
C20B C21B H21B 119.4 . . ?
C22B C21B H21B 119.4 . . ?
C21B C22B C17 121.2(8) . . ?
C21B C22B H22B 119.4 . . ?
C17 C22B H22B 119.4 . . ?
C24 C23 C28 118.0(3) . . ?
C24 C23 P1 120.3(2) . . ?
C28 C23 P1 121.5(2) . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.6(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C34 118.4(2) . . ?
C30 C29 P1 125.1(2) . . ?
C34 C29 P1 116.48(19) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 121.0(2) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C40 C35B C36 118.1(4) . . ?
C40 C35B P1 121.5(3) . . ?
C36 C35B P1 118.8(3) . . ?
C37B C36B C35 120.2(9) . . ?
C37B C36B H36B 119.9 . . ?
C35 C36B H36B 119.9 . . ?
C38B C37B C36B 120.9(10) . . ?
C38B C37B H37B 119.6 . . ?
C36B C37B H37B 119.6 . . ?
C39B C38B C37B 118.8(9) . . ?
C39B C38B H38B 120.6 . . ?
C37B C38B H38B 120.6 . . ?
C38B C39B C40 121.9(9) . . ?
C38B C39B H39B 119.1 . . ?
C40 C39B H39B 119.1 . . ?
C35B C40 C39 121.1(2) . . ?
C39B C40 C35 120.5(7) . . ?
C35B C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C39B C40 H40B 119.7 . . ?
C35 C40 H40B 119.7 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C35B 120.40(19) . . ?
C37 C36 H36 119.8 . . ?
C35B C36 H36 119.8 . . ?
C40 C35 C36B 116.7(7) . . ?
C40 C35 P1 120.40(18) . . ?
C36B C35 P1 121.0(6) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P2 122.5(3) . . ?
C46 C41 P2 117.4(3) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C42B C41B C46B 120.0 . . ?
C42B C41B P2 115.4(5) . . ?
C46B C41B P2 124.6(5) . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B C41B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C41B C46B H46B 120.0 . . ?
C48 C47 C52 118.2(3) . . ?
C48 C47 P2 121.4(2) . . ?
C52 C47 P2 119.7(2) . . ?
C47 C48 C49 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.3(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.9(3) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C58 C53 C54 118.2(3) . . ?
C58 C53 P2 118.5(2) . . ?
C54 C53 P2 123.0(2) . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 121.1(4) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C57 C56 C55 119.1(3) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C58 120.7(3) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 120.8(3) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C15A Ru1A C1A 98.96(11) . . ?
C15A Ru1A N009 176.10(10) . . ?
C1A Ru1A N009 78.34(9) . . ?
C15A Ru1A N00G 107.57(10) . . ?
C1A Ru1A N00G 153.42(9) . . ?
N009 Ru1A N00G 75.08(8) . . ?
C15A Ru1A P1A 87.89(9) . . ?
C1A Ru1A P1A 86.05(7) . . ?
N009 Ru1A P1A 89.12(6) . . ?
N00G Ru1A P1A 93.05(6) . . ?
C15A Ru1A P2A 88.64(9) . . ?
C1A Ru1A P2A 94.15(7) . . ?
N009 Ru1A P2A 94.33(6) . . ?
N00G Ru1A P2A 88.34(6) . . ?
P1A Ru1A P2A 176.52(2) . . ?
C9A S008 C8A 89.86(14) . . ?
C29A P1A C23A 100.47(12) . . ?
C29A P1A C35A 104.42(11) . . ?
C23A P1A C35A 99.78(12) . . ?
C29A P1A Ru1A 114.05(9) . . ?
C23A P1A Ru1A 117.57(9) . . ?
C35A P1A Ru1A 118.02(8) . . ?
C41A P2A C53C 94.4(5) . . ?
C41A P2A C53A 99.55(13) . . ?
C41A P2A C47A 97.08(13) . . ?
C53C P2A C47A 106.5(4) . . ?
C53A P2A C47A 110.18(13) . . ?
C41A P2A Ru1A 125.87(9) . . ?
C53C P2A Ru1A 119.5(5) . . ?
C53A P2A Ru1A 112.60(11) . . ?
C47A P2A Ru1A 110.01(9) . . ?
C16A O2A H2A 109.5 . . ?
C01L O4 H4 109.5 . . ?
C8A N00F N009 109.0(2) . . ?
C8A N00G C14A 111.6(2) . . ?
C8A N00G Ru1A 108.68(17) . . ?
C14A N00G Ru1A 139.57(17) . . ?
C7A N009 N00F 121.27(19) . . ?
C7A N009 Ru1A 118.76(16) . . ?
N00F N009 Ru1A 119.73(15) . . ?
C2A C1A C6A 116.3(2) . . ?
C2A C1A Ru1A 131.00(18) . . ?
C6A C1A Ru1A 112.71(17) . . ?
O4 C01L C17C 107.4(12) . . ?
O4 C01L C7A 104.6(11) . . ?
C17C C01L C7A 109.3(11) . . ?
O4 C01L H01L 111.7 . . ?
C17C C01L H01L 111.7 . . ?
C7A C01L H01L 111.7 . . ?
C3A C2A C1A 122.1(2) . . ?
C3A C2A H2AA 118.9 . . ?
C1A C2A H2AA 118.9 . . ?
C4A C3A C2A 121.0(3) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C5A C4A C3A 119.0(2) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C4A C5A C6A 120.7(2) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C5A C6A C1A 120.8(2) . . ?
C5A C6A C7A 122.3(2) . . ?
C1A C6A C7A 116.8(2) . . ?
N009 C7A C6A 112.9(2) . . ?
N009 C7A C16A 127.6(5) . . ?
C6A C7A C16A 119.2(5) . . ?
N009 C7A C01L 119.0(9) . . ?
C6A C7A C01L 128.0(9) . . ?
N00F C8A N00G 127.5(2) . . ?
N00F C8A S008 118.74(19) . . ?
N00G C8A S008 113.7(2) . . ?
C10A C9A C14A 121.3(3) . . ?
C10A C9A S008 128.7(3) . . ?
C14A C9A S008 110.0(2) . . ?
C11A C10A C9A 119.1(3) . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A H10A 120.5 . . ?
C10A C11A C12A 120.8(3) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A C13A 120.5(3) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C12A C13A C14A 119.6(3) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A H13A 120.2 . . ?
N00G C14A C13A 126.5(3) . . ?
N00G C14A C9A 114.7(3) . . ?
C13A C14A C9A 118.8(3) . . ?
O1A C15A Ru1A 178.5(3) . . ?
O2A C16A C7A 114.0(6) . . ?
O2A C16A C17A 106.8(7) . . ?
C7A C16A C17A 114.2(5) . . ?
O2A C16A H16A 107.1 . . ?
C7A C16A H16A 107.1 . . ?
C17A C16A H16A 107.1 . . ?
C22A C17A C18A 120.0 . . ?
C22A C17A C16A 122.6(5) . . ?
C18A C17A C16A 117.2(5) . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C22C C17C C18C 120.0 . . ?
C22C C17C C01L 118.5(9) . . ?
C18C C17C C01L 121.1(9) . . ?
C21C C22C C17C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C17C C22C H22C 120.0 . . ?
C22C C21C C20C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C19C C20C C21C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C21C C20C H20C 120.0 . . ?
C18C C19C C20C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
C19C C18C C17C 120.0 . . ?
C19C C18C H18C 120.0 . . ?
C17C C18C H18C 120.0 . . ?
C28A C23A C24A 118.3(3) . . ?
C28A C23A P1A 120.7(2) . . ?
C24A C23A P1A 121.0(2) . . ?
C23A C24A C25A 120.7(3) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 . . ?
C26A C25A C24A 120.0(3) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C27A C26A C25A 120.1(3) . . ?
C27A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C26A C27A C28A 120.1(3) . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A H27A 119.9 . . ?
C23A C28A C27A 120.7(3) . . ?
C23A C28A H28A 119.6 . . ?
C27A C28A H28A 119.6 . . ?
C30C C29A C34C 120.0 . . ?
C30A C29A C34A 119.0(3) . . ?
C30A C29A P1A 123.2(3) . . ?
C30C C29A P1A 122.9(3) . . ?
C34C C29A P1A 116.8(3) . . ?
C34A C29A P1A 117.5(3) . . ?
C29A C30C C31C 120.0 . . ?
C29A C30C H30C 120.0 . . ?
C31C C30C H30C 120.0 . . ?
C32C C31C C30C 120.0 . . ?
C32C C31C H31C 120.0 . . ?
C30C C31C H31C 120.0 . . ?
C31C C32C C33C 120.0 . . ?
C31C C32C H32C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C33C C34C C29A 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C29A C34C H34C 120.0 . . ?
C29A C30A C31A 119.9(4) . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A H30A 120.1 . . ?
C32A C31A C30A 119.8(4) . . ?
C32A C31A H31A 120.1 . . ?
C30A C31A H31A 120.1 . . ?
C33A C32A C31A 120.6(4) . . ?
C33A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
C32A C33A C34A 120.4(5) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A C29A 120.2(4) . . ?
C33A C34A H34A 119.9 . . ?
C29A C34A H34A 119.9 . . ?
C40A C35A C36A 120.0 . . ?
C40C C35A C36C 116.6(6) . . ?
C40C C35A P1A 118.0(4) . . ?
C40A C35A P1A 120.46(12) . . ?
C36A C35A P1A 119.38(12) . . ?
C36C C35A P1A 118.9(4) . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37C C36C C35A 118.8(9) . . ?
C37C C36C H36C 120.6 . . ?
C35A C36C H36C 120.6 . . ?
C38C C37C C36C 119.6(10) . . ?
C38C C37C H37C 120.2 . . ?
C36C C37C H37C 120.2 . . ?
C39C C38C C37C 120.0(10) . . ?
C39C C38C H38C 120.0 . . ?
C37C C38C H38C 120.0 . . ?
C38C C39C C40C 120.9(11) . . ?
C38C C39C H39C 119.6 . . ?
C40C C39C H39C 119.6 . . ?
C35A C40C C39C 120.7(9) . . ?
C35A C40C H40C 119.7 . . ?
C39C C40C H40C 119.7 . . ?
C42A C41A C46A 117.8(3) . . ?
C42A C41A P2A 125.3(2) . . ?
C46A C41A P2A 116.9(2) . . ?
C41A C42A C43A 120.9(3) . . ?
C41A C42A H42A 119.6 . . ?
C43A C42A H42A 119.6 . . ?
C44A C43A C42A 120.7(3) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C43A C44A C45A 119.8(3) . . ?
C43A C44A H44A 120.1 . . ?
C45A C44A H44A 120.1 . . ?
C44A C45A C46A 119.8(3) . . ?
C44A C45A H45A 120.1 . . ?
C46A C45A H45A 120.1 . . ?
C45A C46A C41A 120.9(3) . . ?
C45A C46A H46A 119.5 . . ?
C41A C46A H46A 119.5 . . ?
C48A C47A C52A 120.0 . . ?
C52C C47A C48C 120.0(6) . . ?
C52C C47A P2A 123.1(4) . . ?
C48A C47A P2A 128.36(19) . . ?
C52A C47A P2A 111.44(19) . . ?
C48C C47A P2A 116.7(4) . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C47A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C47A C52A H52A 120.0 . . ?
C49C C48C C47A 116.7(8) . . ?
C49C C48C H48C 121.7 . . ?
C47A C48C H48C 121.7 . . ?
C50C C49C C48C 121.1(8) . . ?
C50C C49C H49C 119.5 . . ?
C48C C49C H49C 119.5 . . ?
C49C C50C C51C 121.7(7) . . ?
C49C C50C H50C 119.1 . . ?
C51C C50C H50C 119.1 . . ?
C50C C51C C52C 116.5(8) . . ?
C50C C51C H51C 121.8 . . ?
C52C C51C H51C 121.8 . . ?
C47A C52C C51C 123.8(8) . . ?
C47A C52C H52C 118.1 . . ?
C51C C52C H52C 118.1 . . ?
C58A C53A C54A 120.0 . . ?
C58A C53A P2A 123.59(16) . . ?
C54A C53A P2A 116.35(16) . . ?
C57A C58A C53A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C53A C58A H58A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54C C53C C58C 120.0 . . ?
C54C C53C P2A 115.9(7) . . ?
C58C C53C P2A 124.0(7) . . ?
C53C C54C C55C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C54C C55C C56C 120.0 . . ?
C54C C55C H55C 120.0 . . ?
C56C C55C H55C 120.0 . . ?
C57C C56C C55C 120.0 . . ?
C57C C56C H56C 120.0 . . ?
C55C C56C H56C 120.0 . . ?
C56C C57C C58C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C58C C57C H57C 120.0 . . ?
C57C C58C C53C 120.0 . . ?
C57C C58C H58C 120.0 . . ?
C53C C58C H58C 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
C7 N1 N2 C8 175.7(2) . . . . ?
Ru1 N1 N2 C8 -1.2(2) . . . . ?
C6 C1 C2 C3 -2.5(4) . . . . ?
Ru1 C1 C2 C3 177.3(2) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C2 C3 C4 C5 3.5(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -4.4(4) . . . . ?
C4 C5 C6 C7 177.2(3) . . . . ?
C2 C1 C6 C5 5.7(4) . . . . ?
Ru1 C1 C6 C5 -174.2(2) . . . . ?
C2 C1 C6 C7 -175.9(2) . . . . ?
Ru1 C1 C6 C7 4.2(3) . . . . ?
N2 N1 C7 C6 -173.9(2) . . . . ?
Ru1 N1 C7 C6 3.1(3) . . . . ?
N2 N1 C7 C16 7.3(4) . . . . ?
Ru1 N1 C7 C16 -175.74(18) . . . . ?
C5 C6 C7 N1 173.6(2) . . . . ?
C1 C6 C7 N1 -4.8(3) . . . . ?
C5 C6 C7 C16 -7.6(4) . . . . ?
C1 C6 C7 C16 174.0(2) . . . . ?
N1 N2 C8 N3 4.7(3) . . . . ?
N1 N2 C8 S1 -176.72(16) . . . . ?
C14 N3 C8 N2 178.6(2) . . . . ?
Ru1 N3 C8 N2 -5.4(3) . . . . ?
C14 N3 C8 S1 0.0(3) . . . . ?
Ru1 N3 C8 S1 175.97(11) . . . . ?
C9 S1 C8 N2 -179.2(2) . . . . ?
C9 S1 C8 N3 -0.4(2) . . . . ?
C8 S1 C9 C10 179.9(3) . . . . ?
C8 S1 C9 C14 0.7(2) . . . . ?
C14 C9 C10 C11 1.0(5) . . . . ?
S1 C9 C10 C11 -178.0(3) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 N3 179.2(3) . . . . ?
C12 C13 C14 C9 -1.2(4) . . . . ?
C8 N3 C14 C13 -179.8(3) . . . . ?
Ru1 N3 C14 C13 6.2(4) . . . . ?
C8 N3 C14 C9 0.6(3) . . . . ?
Ru1 N3 C14 C9 -173.41(19) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
S1 C9 C14 C13 179.4(2) . . . . ?
C10 C9 C14 N3 179.9(3) . . . . ?
S1 C9 C14 N3 -0.9(3) . . . . ?
N1 C7 C16 O2 -33.0(4) . . . . ?
C6 C7 C16 O2 148.3(2) . . . . ?
N1 C7 C16 C17 93.9(3) . . . . ?
C6 C7 C16 C17 -84.8(3) . . . . ?
O2 C16 C17 C18B 20.0(9) . . . . ?
C7 C16 C17 C18B -108.0(9) . . . . ?
O2 C16 C17 C18 40.2(7) . . . . ?
C7 C16 C17 C18 -87.8(7) . . . . ?
O2 C16 C17 C22 -138.9(7) . . . . ?
C7 C16 C17 C22 93.1(7) . . . . ?
O2 C16 C17 C22B -156.9(9) . . . . ?
C7 C16 C17 C22B 75.1(9) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C19 -179.1(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C16 C17 C22 C21 179.2(4) . . . . ?
C22B C17 C18B C19B -0.1(13) . . . . ?
C16 C17 C18B C19B -177.2(9) . . . . ?
C17 C18B C19B C20B 0.3(16) . . . . ?
C18B C19B C20B C21B -1.7(16) . . . . ?
C19B C20B C21B C22B 2.9(15) . . . . ?
C20B C21B C22B C17 -2.7(14) . . . . ?
C18B C17 C22B C21B 1.3(12) . . . . ?
C16 C17 C22B C21B 178.3(8) . . . . ?
C35B P1 C23 C24 -80.6(3) . . . . ?
C29 P1 C23 C24 27.7(2) . . . . ?
C35 P1 C23 C24 -83.0(3) . . . . ?
Ru1 P1 C23 C24 151.17(19) . . . . ?
C35B P1 C23 C28 94.1(3) . . . . ?
C29 P1 C23 C28 -157.5(2) . . . . ?
C35 P1 C23 C28 91.7(3) . . . . ?
Ru1 P1 C23 C28 -34.1(3) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?
P1 C23 C24 C25 175.2(2) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C24 C23 C28 C27 -0.5(4) . . . . ?
P1 C23 C28 C27 -175.4(2) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
C35B P1 C29 C30 -15.4(3) . . . . ?
C23 P1 C29 C30 -119.6(2) . . . . ?
C35 P1 C29 C30 -14.3(3) . . . . ?
Ru1 P1 C29 C30 111.6(2) . . . . ?
C35B P1 C29 C34 165.9(2) . . . . ?
C23 P1 C29 C34 61.7(2) . . . . ?
C35 P1 C29 C34 166.9(2) . . . . ?
Ru1 P1 C29 C34 -67.1(2) . . . . ?
C34 C29 C30 C31 2.0(4) . . . . ?
P1 C29 C30 C31 -176.7(2) . . . . ?
C29 C30 C31 C32 -1.6(5) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C30 C29 C34 C33 -1.0(4) . . . . ?
P1 C29 C34 C33 177.8(2) . . . . ?
C29 P1 C35B C40 60.9(5) . . . . ?
C23 P1 C35B C40 165.0(4) . . . . ?
Ru1 P1 C35B C40 -63.9(5) . . . . ?
C29 P1 C35B C36 -133.9(8) . . . . ?
C23 P1 C35B C36 -29.8(9) . . . . ?
Ru1 P1 C35B C36 101.3(8) . . . . ?
C35 C36B C37B C38B -8(3) . . . . ?
C36B C37B C38B C39B 2(3) . . . . ?
C37B C38B C39B C40 -1(2) . . . . ?
C38B C39B C40 C35 5.0(19) . . . . ?
C36 C35B C40 C39 6.8(10) . . . . ?
P1 C35B C40 C39 172.1(4) . . . . ?
C35B C40 C39 C38 -3.5(5) . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35B 3.4(5) . . . . ?
C40 C35B C36 C37 -6.7(10) . . . . ?
P1 C35B C36 C37 -172.5(4) . . . . ?
C39B C40 C35 C36B -10.5(18) . . . . ?
C39B C40 C35 P1 -174.9(8) . . . . ?
C37B C36B C35 C40 12(2) . . . . ?
C37B C36B C35 P1 176.4(11) . . . . ?
C29 P1 C35 C40 55.5(4) . . . . ?
C23 P1 C35 C40 160.4(4) . . . . ?
Ru1 P1 C35 C40 -69.6(4) . . . . ?
C29 P1 C35 C36B -108.2(12) . . . . ?
C23 P1 C35 C36B -3.3(12) . . . . ?
Ru1 P1 C35 C36B 126.7(12) . . . . ?
C47 P2 C41 C42 -123.3(4) . . . . ?
C53 P2 C41 C42 130.0(4) . . . . ?
Ru1 P2 C41 C42 -1.5(5) . . . . ?
C47 P2 C41 C46 59.5(4) . . . . ?
C53 P2 C41 C46 -47.2(4) . . . . ?
Ru1 P2 C41 C46 -178.7(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
P2 C41 C42 C43 -177.1(4) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
P2 C41 C46 C45 177.3(4) . . . . ?
C47 P2 C41B C42B -146.4(7) . . . . ?
C53 P2 C41B C42B 107.5(7) . . . . ?
Ru1 P2 C41B C42B -23.3(8) . . . . ?
C47 P2 C41B C46B 35.9(8) . . . . ?
C53 P2 C41B C46B -70.2(8) . . . . ?
Ru1 P2 C41B C46B 159.0(7) . . . . ?
C46B C41B C42B C43B 0.0 . . . . ?
P2 C41B C42B C43B -177.8(8) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C41B 0.0 . . . . ?
C42B C41B C46B C45B 0.0 . . . . ?
P2 C41B C46B C45B 177.6(9) . . . . ?
C53 P2 C47 C48 136.2(2) . . . . ?
C41 P2 C47 C48 32.6(3) . . . . ?
C41B P2 C47 C48 34.9(4) . . . . ?
Ru1 P2 C47 C48 -93.2(2) . . . . ?
C53 P2 C47 C52 -53.2(2) . . . . ?
C41 P2 C47 C52 -156.8(3) . . . . ?
C41B P2 C47 C52 -154.5(4) . . . . ?
Ru1 P2 C47 C52 77.4(2) . . . . ?
C52 C47 C48 C49 2.1(4) . . . . ?
P2 C47 C48 C49 172.9(2) . . . . ?
C47 C48 C49 C50 -1.4(5) . . . . ?
C48 C49 C50 C51 0.3(6) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C50 C51 C52 C47 0.5(5) . . . . ?
C48 C47 C52 C51 -1.7(4) . . . . ?
P2 C47 C52 C51 -172.6(2) . . . . ?
C47 P2 C53 C58 171.7(2) . . . . ?
C41 P2 C53 C58 -81.6(3) . . . . ?
C41B P2 C53 C58 -81.9(4) . . . . ?
Ru1 P2 C53 C58 47.4(3) . . . . ?
C47 P2 C53 C54 -14.0(3) . . . . ?
C41 P2 C53 C54 92.7(3) . . . . ?
C41B P2 C53 C54 92.4(4) . . . . ?
Ru1 P2 C53 C54 -138.3(2) . . . . ?
C58 C53 C54 C55 -1.7(5) . . . . ?
P2 C53 C54 C55 -176.1(3) . . . . ?
C53 C54 C55 C56 -0.1(7) . . . . ?
C54 C55 C56 C57 1.5(7) . . . . ?
C55 C56 C57 C58 -1.0(6) . . . . ?
C54 C53 C58 C57 2.3(5) . . . . ?
P2 C53 C58 C57 176.8(2) . . . . ?
C56 C57 C58 C53 -0.9(5) . . . . ?
C8A N00F N009 C7A 173.0(2) . . . . ?
C8A N00F N009 Ru1A -1.3(3) . . . . ?
C6A C1A C2A C3A -2.8(4) . . . . ?
Ru1A C1A C2A C3A 177.3(2) . . . . ?
C1A C2A C3A C4A 0.2(4) . . . . ?
C2A C3A C4A C5A 1.6(4) . . . . ?
C3A C4A C5A C6A -0.7(4) . . . . ?
C4A C5A C6A C1A -2.0(4) . . . . ?
C4A C5A C6A C7A 176.3(2) . . . . ?
C2A C1A C6A C5A 3.7(4) . . . . ?
Ru1A C1A C6A C5A -176.44(19) . . . . ?
C2A C1A C6A C7A -174.7(2) . . . . ?
Ru1A C1A C6A C7A 5.2(3) . . . . ?
N00F N009 C7A C6A -179.1(2) . . . . ?
Ru1A N009 C7A C6A -4.8(3) . . . . ?
N00F N009 C7A C16A -4.9(5) . . . . ?
Ru1A N009 C7A C16A 169.4(4) . . . . ?
N00F N009 C7A C01L 4.4(7) . . . . ?
Ru1A N009 C7A C01L 178.7(6) . . . . ?
C5A C6A C7A N009 -178.8(2) . . . . ?
C1A C6A C7A N009 -0.4(3) . . . . ?
C5A C6A C7A C16A 6.5(5) . . . . ?
C1A C6A C7A C16A -175.1(4) . . . . ?
C5A C6A C7A C01L -2.6(8) . . . . ?
C1A C6A C7A C01L 175.8(7) . . . . ?
O4 C01L C7A N009 -120.5(10) . . . . ?
C17C C01L C7A N009 124.8(12) . . . . ?
O4 C01L C7A C6A 63.6(11) . . . . ?
C17C C01L C7A C6A -51.2(15) . . . . ?
N009 N00F C8A N00G 1.1(4) . . . . ?
N009 N00F C8A S008 -178.84(18) . . . . ?
C14A N00G C8A N00F 176.4(3) . . . . ?
Ru1A N00G C8A N00F -0.4(4) . . . . ?
C14A N00G C8A S008 -3.7(3) . . . . ?
Ru1A N00G C8A S008 179.53(13) . . . . ?
C9A S008 C8A N00F -177.6(3) . . . . ?
C9A S008 C8A N00G 2.4(2) . . . . ?
C8A S008 C9A C10A 178.7(4) . . . . ?
C8A S008 C9A C14A -0.5(3) . . . . ?
C14A C9A C10A C11A 0.5(6) . . . . ?
S008 C9A C10A C11A -178.7(3) . . . . ?
C9A C10A C11A C12A 1.4(6) . . . . ?
C10A C11A C12A C13A -1.6(6) . . . . ?
C11A C12A C13A C14A 0.0(5) . . . . ?
C8A N00G C14A C13A -175.3(3) . . . . ?
Ru1A N00G C14A C13A 0.0(5) . . . . ?
C8A N00G C14A C9A 3.4(4) . . . . ?
Ru1A N00G C14A C9A 178.6(2) . . . . ?
C12A C13A C14A N00G -179.6(3) . . . . ?
C12A C13A C14A C9A 1.8(5) . . . . ?
C10A C9A C14A N00G 179.2(3) . . . . ?
S008 C9A C14A N00G -1.5(4) . . . . ?
C10A C9A C14A C13A -2.0(5) . . . . ?
S008 C9A C14A C13A 177.3(2) . . . . ?
N009 C7A C16A O2A -6.9(8) . . . . ?
C6A C7A C16A O2A 167.0(4) . . . . ?
N009 C7A C16A C17A 116.3(7) . . . . ?
C6A C7A C16A C17A -69.8(8) . . . . ?
O2A C16A C17A C22A 92.2(7) . . . . ?
C7A C16A C17A C22A -34.9(11) . . . . ?
O2A C16A C17A C18A -92.4(7) . . . . ?
C7A C16A C17A C18A 140.6(6) . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C16A C17A C22A C21A 175.3(9) . . . . ?
C17A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C21A C20A C19A C18A 0.0 . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A C19A -175.6(8) . . . . ?
O4 C01L C17C C22C -157.5(10) . . . . ?
C7A C01L C17C C22C -44.5(18) . . . . ?
O4 C01L C17C C18C 29.7(17) . . . . ?
C7A C01L C17C C18C 142.7(10) . . . . ?
C18C C17C C22C C21C 0.0 . . . . ?
C01L C17C C22C C21C -172.9(16) . . . . ?
C17C C22C C21C C20C 0.0 . . . . ?
C22C C21C C20C C19C 0.0 . . . . ?
C21C C20C C19C C18C 0.0 . . . . ?
C20C C19C C18C C17C 0.0 . . . . ?
C22C C17C C18C C19C 0.0 . . . . ?
C01L C17C C18C C19C 172.7(17) . . . . ?
C29A P1A C23A C28A -142.0(2) . . . . ?
C35A P1A C23A C28A 111.2(2) . . . . ?
Ru1A P1A C23A C28A -17.7(3) . . . . ?
C29A P1A C23A C24A 38.9(3) . . . . ?
C35A P1A C23A C24A -67.9(3) . . . . ?
Ru1A P1A C23A C24A 163.3(2) . . . . ?
C28A C23A C24A C25A 1.5(5) . . . . ?
P1A C23A C24A C25A -179.4(3) . . . . ?
C23A C24A C25A C26A 0.2(5) . . . . ?
C24A C25A C26A C27A -1.8(6) . . . . ?
C25A C26A C27A C28A 1.6(5) . . . . ?
C24A C23A C28A C27A -1.7(4) . . . . ?
P1A C23A C28A C27A 179.3(2) . . . . ?
C26A C27A C28A C23A 0.1(5) . . . . ?
C23A P1A C29A C30A -142.4(4) . . . . ?
C35A P1A C29A C30A -39.3(4) . . . . ?
Ru1A P1A C29A C30A 90.9(4) . . . . ?
C23A P1A C29A C30C -112.7(6) . . . . ?
C35A P1A C29A C30C -9.6(6) . . . . ?
Ru1A P1A C29A C30C 120.6(6) . . . . ?
C23A P1A C29A C34C 60.5(7) . . . . ?
C35A P1A C29A C34C 163.6(7) . . . . ?
Ru1A P1A C29A C34C -66.2(7) . . . . ?
C23A P1A C29A C34A 43.2(4) . . . . ?
C35A P1A C29A C34A 146.2(3) . . . . ?
Ru1A P1A C29A C34A -83.5(3) . . . . ?
C34C C29A C30C C31C 0.0 . . . . ?
P1A C29A C30C C31C 172.9(5) . . . . ?
C29A C30C C31C C32C 0.0 . . . . ?
C30C C31C C32C C33C 0.0 . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C29A 0.0 . . . . ?
C30C C29A C34C C33C 0.0 . . . . ?
P1A C29A C34C C33C -173.4(5) . . . . ?
C34A C29A C30A C31A -4.2(6) . . . . ?
P1A C29A C30A C31A -178.6(3) . . . . ?
C29A C30A C31A C32A 3.7(8) . . . . ?
C30A C31A C32A C33A -2.6(9) . . . . ?
C31A C32A C33A C34A 2.2(8) . . . . ?
C32A C33A C34A C29A -2.7(7) . . . . ?
C30A C29A C34A C33A 3.8(6) . . . . ?
P1A C29A C34A C33A 178.5(4) . . . . ?
C29A P1A C35A C40C -147.6(6) . . . . ?
C23A P1A C35A C40C -44.1(6) . . . . ?
Ru1A P1A C35A C40C 84.5(6) . . . . ?
C29A P1A C35A C40A 157.17(16) . . . . ?
C23A P1A C35A C40A -99.26(17) . . . . ?
Ru1A P1A C35A C40A 29.33(17) . . . . ?
C29A P1A C35A C36A -27.40(18) . . . . ?
C23A P1A C35A C36A 76.18(17) . . . . ?
Ru1A P1A C35A C36A -155.24(13) . . . . ?
C29A P1A C35A C36C 61.8(5) . . . . ?
C23A P1A C35A C36C 165.4(5) . . . . ?
Ru1A P1A C35A C36C -66.0(5) . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
P1A C35A C40A C39A 175.40(19) . . . . ?
C35A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C39A C38A C37A C36A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
P1A C35A C36A C37A -175.45(19) . . . . ?
C40C C35A C36C C37C 21.6(13) . . . . ?
P1A C35A C36C C37C 172.6(8) . . . . ?
C35A C36C C37C C38C -13.0(17) . . . . ?
C36C C37C C38C C39C 2(2) . . . . ?
C37C C38C C39C C40C 0(2) . . . . ?
C36C C35A C40C C39C -20.1(13) . . . . ?
P1A C35A C40C C39C -171.4(9) . . . . ?
C38C C39C C40C C35A 9.8(19) . . . . ?
C53C P2A C41A C42A -126.9(5) . . . . ?
C53A P2A C41A C42A -122.2(3) . . . . ?
C47A P2A C41A C42A 125.9(3) . . . . ?
Ru1A P2A C41A C42A 4.8(3) . . . . ?
C53C P2A C41A C46A 53.5(5) . . . . ?
C53A P2A C41A C46A 58.2(3) . . . . ?
C47A P2A C41A C46A -53.7(3) . . . . ?
Ru1A P2A C41A C46A -174.7(2) . . . . ?
C46A C41A C42A C43A -3.0(5) . . . . ?
P2A C41A C42A C43A 177.4(3) . . . . ?
C41A C42A C43A C44A 0.1(6) . . . . ?
C42A C43A C44A C45A 2.5(6) . . . . ?
C43A C44A C45A C46A -2.0(6) . . . . ?
C44A C45A C46A C41A -1.1(6) . . . . ?
C42A C41A C46A C45A 3.5(5) . . . . ?
P2A C41A C46A C45A -176.9(3) . . . . ?
C41A P2A C47A C52C -67.8(7) . . . . ?
C53A P2A C47A C52C -170.8(7) . . . . ?
Ru1A P2A C47A C52C 64.5(7) . . . . ?
C41A P2A C47A C48A 136.8(3) . . . . ?
C53C P2A C47A C48A 40.1(6) . . . . ?
Ru1A P2A C47A C48A -90.8(3) . . . . ?
C41A P2A C47A C52A -48.4(3) . . . . ?
C53C P2A C47A C52A -145.1(6) . . . . ?
Ru1A P2A C47A C52A 83.9(3) . . . . ?
C41A P2A C47A C48C 116.6(6) . . . . ?
C53A P2A C47A C48C 13.7(7) . . . . ?
Ru1A P2A C47A C48C -111.1(6) . . . . ?
C52A C47A C48A C49A 0.0 . . . . ?
P2A C47A C48A C49A 174.4(3) . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C47A 0.0 . . . . ?
C48A C47A C52A C51A 0.0 . . . . ?
P2A C47A C52A C51A -175.3(2) . . . . ?
C52C C47A C48C C49C 0.1(13) . . . . ?
P2A C47A C48C C49C 175.8(7) . . . . ?
C47A C48C C49C C50C -2.2(16) . . . . ?
C48C C49C C50C C51C 5.2(17) . . . . ?
C49C C50C C51C C52C -5.8(15) . . . . ?
C48C C47A C52C C51C -0.9(14) . . . . ?
P2A C47A C52C C51C -176.3(7) . . . . ?
C50C C51C C52C C47A 3.7(15) . . . . ?
C41A P2A C53A C58A -143.2(2) . . . . ?
C47A P2A C53A C58A -41.9(2) . . . . ?
Ru1A P2A C53A C58A 81.3(2) . . . . ?
C41A P2A C53A C54A 39.5(2) . . . . ?
C47A P2A C53A C54A 140.79(18) . . . . ?
Ru1A P2A C53A C54A -95.99(17) . . . . ?
C54A C53A C58A C57A 0.0 . . . . ?
P2A C53A C58A C57A -177.2(2) . . . . ?
C53A C58A C57A C56A 0.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C57A C56A C55A C54A 0.0 . . . . ?
C56A C55A C54A C53A 0.0 . . . . ?
C58A C53A C54A C55A 0.0 . . . . ?
P2A C53A C54A C55A 177.4(2) . . . . ?
C41A P2A C53C C54C 90.8(8) . . . . ?
C47A P2A C53C C54C -170.5(8) . . . . ?
Ru1A P2A C53C C54C -45.1(10) . . . . ?
C41A P2A C53C C58C -85.5(9) . . . . ?
C47A P2A C53C C58C 13.2(10) . . . . ?
Ru1A P2A C53C C58C 138.5(8) . . . . ?
C58C C53C C54C C55C 0.0 . . . . ?
P2A C53C C54C C55C -176.5(12) . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C54C C55C C56C C57C 0.0 . . . . ?
C55C C56C C57C C58C 0.0 . . . . ?
C56C C57C C58C C53C 0.0 . . . . ?
C54C C53C C58C C57C 0.0 . . . . ?
P2A C53C C58C C57C 176.2(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 N2 0.82 1.95 2.641(3) 141.2 . yes
C40A^a H40A^a O1A 0.93 2.50 3.342(3) 151.1 . yes
C40 H40B^b N1 0.93 2.64 3.138(3) 114.2 . yes
C58 H58 N3 0.93 2.57 3.389(4) 146.8 . yes
O2A^a H2A^a N009 0.82 2.49 2.918(4) 114.0 . yes
O2A^a H2A^a N00F 0.82 1.90 2.625(4) 147.2 . yes
C54C^b H54C^b N009 0.93 2.65 3.487(12) 150.0 . yes
C54C^b H54C^b N00F 0.93 2.26 3.119(12) 152.6 . yes
C42^a H42^a O1 0.93 2.62 3.216(6) 122.4 . yes

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 2215427'
loop_
_audit_author_name
_audit_author_address
'GAYATHRI SEKAR'
;PERIYAR UNIVERSITY
India
;
_audit_update_record             
;
2023-09-16 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H47 As2 N3 O2 Ru, C6 H6'
_chemical_formula_sum            'C66 H53 As2 N3 O2 Ru'
_chemical_formula_weight         1171.02

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'
As As 0.0499 2.0058 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5967(13)
_cell_length_b                   23.825(3)
_cell_length_c                   24.227(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.021(5)
_cell_angle_gamma                90
_cell_volume                     5538.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.27

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.516
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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            24755
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.425
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11534
_reflns_number_gt                7423
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0753P)²+12.8338P] 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_number_reflns         11534
_refine_ls_number_parameters     633
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.022
_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 0.49179(5) 0.40167(2) 0.25475(2) 0.02498(14) Uani 1 1 d . . . . .
As2 As 0.44655(6) 0.31257(3) 0.30585(3) 0.02826(17) Uani 1 1 d . . . . .
As1 As 0.56177(7) 0.48538(3) 0.20217(3) 0.03083(17) Uani 1 1 d D U . . .
N3 N 0.6100(5) 0.4293(2) 0.3212(2) 0.0302(12) Uani 1 1 d . . . . .
N2 N 0.7487(5) 0.4159(2) 0.3254(2) 0.0347(13) Uani 1 1 d . . . . .
N1 N 0.7056(3) 0.36871(12) 0.23976(12) 0.0298(12) Uani 1 1 d G . . . .
C8 C 0.7907(4) 0.38280(14) 0.28468(12) 0.0348(15) Uani 1 1 d G . . . .
C9 C 0.9269(3) 0.36311(16) 0.28780(13) 0.0475(19) Uani 1 1 d G . . . .
H9 H 0.985070 0.372730 0.318498 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9781(3) 0.32934(16) 0.24599(14) 0.051(2) Uani 1 1 d G . . . .
H10 H 1.071219 0.315878 0.248122 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8930(3) 0.31525(11) 0.20107(12) 0.0418(17) Uani 1 1 d G . . . .
C12 C 0.7568(2) 0.33494(10) 0.19795(10) 0.0335(15) Uani 1 1 d G . . . .
C13 C 0.6717(3) 0.32086(15) 0.15303(12) 0.0374(16) Uani 1 1 d G . . . .
H13 H 0.578545 0.334321 0.150899 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7228(4) 0.28709(16) 0.11122(12) 0.054(2) Uani 1 1 d G . . . .
H14 H 0.664689 0.277469 0.080521 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8591(5) 0.26740(16) 0.11434(14) 0.065(3) Uani 1 1 d G . . . .
H15 H 0.894068 0.244322 0.085767 0.079 Uiso 1 1 calc R U . . .
C16 C 0.9442(4) 0.28148(15) 0.15926(15) 0.057(2) Uani 1 1 d G . . . .
H16 H 1.037305 0.268025 0.161391 0.069 Uiso 1 1 calc R U . . .
O1 O 0.2771(5) 0.3683(2) 0.1690(2) 0.0585(15) Uani 1 1 d . . . . .
C49 C 0.3387(6) 0.3085(3) 0.3737(3) 0.0322(14) Uani 1 1 d . . . . .
O2 O 0.7648(6) 0.5014(2) 0.3958(2) 0.0628(15) Uani 1 1 d . . . . .
H2 H 0.798731 0.480548 0.371575 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3607(6) 0.2515(3) 0.2628(3) 0.0314(14) Uani 1 1 d . . . . .
C7 C 0.5517(7) 0.4604(3) 0.3591(3) 0.0318(14) Uani 1 1 d . . . . .
C17 C 0.3644(7) 0.3805(3) 0.2001(3) 0.0355(15) Uani 1 1 d . . . . .
C6 C 0.4048(7) 0.4720(3) 0.3468(3) 0.0324(15) Uani 1 1 d . . . . .
C25 C 0.6558(7) 0.5447(3) 0.2441(3) 0.0355(15) Uani 1 1 d . . . . .
C31 C 0.4233(7) 0.5309(3) 0.1628(3) 0.0349(15) Uani 1 1 d . . . . .
C54 C 0.3582(7) 0.2641(3) 0.4100(3) 0.0430(17) Uani 1 1 d . . . . .
H54 H 0.427568 0.236754 0.402744 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6839(7) 0.2995(3) 0.3798(3) 0.0396(16) Uani 1 1 d . . . . .
H60 H 0.637326 0.326867 0.401288 0.047 Uiso 1 1 calc R U . . .
C37A C 0.6991(13) 0.4688(6) 0.1459(5) 0.0333(19) Uani 0.48(3) 1 d DG U P A 1
C42A C 0.8338(13) 0.4511(6) 0.1589(7) 0.042(2) Uani 0.48(3) 1 d DG U P A 1
H42A H 0.864872 0.449901 0.196334 0.051 Uiso 0.48(3) 1 calc R U P A 1
C41A C 0.9230(14) 0.4352(6) 0.1171(9) 0.053(3) Uani 0.48(3) 1 d DG U P A 1
H41A H 1.015062 0.423161 0.125987 0.063 Uiso 0.48(3) 1 calc R U P A 1
C40A C 0.878(2) 0.4370(7) 0.0623(8) 0.066(3) Uani 0.48(3) 1 d DG U P A 1
H40A H 0.938538 0.426175 0.033789 0.079 Uiso 0.48(3) 1 calc R U P A 1
C39A C 0.743(2) 0.4547(7) 0.0494(5) 0.074(4) Uani 0.48(3) 1 d DG U P A 1
H39A H 0.711822 0.455929 0.011936 0.089 Uiso 0.48(3) 1 calc R U P A 1
C38A C 0.6537(18) 0.4706(6) 0.0912(5) 0.050(3) Uani 0.48(3) 1 d DG U P A 1
H38A H 0.561629 0.482670 0.082282 0.060 Uiso 0.48(3) 1 calc R U P A 1
C48 C 0.4048(8) 0.2423(3) 0.2090(3) 0.0442(18) Uani 1 1 d . . . . .
H48 H 0.471901 0.266784 0.193500 0.053 Uiso 1 1 calc R U . . .
C55 C 0.6210(7) 0.2782(3) 0.3322(3) 0.0354(15) Uani 1 1 d . . . . .
C18 C 0.6308(7) 0.4817(3) 0.4095(3) 0.0422(17) Uani 1 1 d . . . . .
H18 H 0.577784 0.514600 0.423862 0.051 Uiso 1 1 calc R U . . .
C1 C 0.3460(6) 0.4481(2) 0.2972(3) 0.0295(14) Uani 1 1 d . . . . .
C50 C 0.2369(7) 0.3479(3) 0.3845(3) 0.0396(16) Uani 1 1 d . . . . .
H50 H 0.220947 0.378207 0.359659 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3209(8) 0.5047(3) 0.3816(3) 0.0455(18) Uani 1 1 d . . . . .
H5 H 0.360878 0.520642 0.414204 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1256(8) 0.4915(3) 0.3214(3) 0.0474(19) Uani 1 1 d . . . . .
H3 H 0.030142 0.497877 0.312406 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5753(8) 0.5729(3) 0.2829(3) 0.0435(17) Uani 1 1 d . . . . .
H30 H 0.480714 0.562585 0.287761 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2060(7) 0.4594(3) 0.2857(3) 0.0370(16) Uani 1 1 d . . . . .
H2A H 0.164233 0.444981 0.252758 0.044 Uiso 1 1 calc R U . . .
C47 C 0.3530(8) 0.1988(3) 0.1781(3) 0.051(2) Uani 1 1 d . . . . .
H47 H 0.383734 0.193363 0.141436 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1810(8) 0.5141(3) 0.3692(3) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.124785 0.535665 0.393124 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6340(8) 0.4373(3) 0.4556(3) 0.0448(18) Uani 1 1 d . . . . .
C53 C 0.2783(9) 0.2590(4) 0.4566(3) 0.056(2) Uani 1 1 d . . . . .
H53 H 0.291885 0.228215 0.481129 0.067 Uiso 1 1 calc R U . . .
C56 C 0.6872(8) 0.2373(3) 0.3018(3) 0.0464(18) Uani 1 1 d . . . . .
H56 H 0.643363 0.222067 0.269718 0.056 Uiso 1 1 calc R U . . .
C32 C 0.4644(8) 0.5812(3) 0.1386(3) 0.0468(18) Uani 1 1 d . . . . .
H32 H 0.558519 0.593132 0.142154 0.056 Uiso 1 1 calc R U . . .
C59 C 0.8147(8) 0.2807(4) 0.3958(3) 0.053(2) Uani 1 1 d . . . . .
H59 H 0.858560 0.295654 0.428056 0.064 Uiso 1 1 calc R U . . .
C51 C 0.1586(8) 0.3430(3) 0.4314(3) 0.055(2) Uani 1 1 d . . . . .
H51 H 0.089636 0.370380 0.439080 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7933(8) 0.5601(3) 0.2389(4) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.849559 0.541141 0.213012 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5107(9) 0.4163(3) 0.4765(3) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.424540 0.429800 0.461864 0.066 Uiso 1 1 calc R U . . .
C33 C 0.3699(10) 0.6137(3) 0.1095(3) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.399449 0.647416 0.092337 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7566(9) 0.4178(4) 0.4781(3) 0.059(2) Uani 1 1 d . . . . .
H24 H 0.842451 0.431712 0.464674 0.070 Uiso 1 1 calc R U . . .
C52 C 0.1793(8) 0.2988(4) 0.4671(3) 0.054(2) Uani 1 1 d . . . . .
H52 H 0.124493 0.295869 0.499246 0.065 Uiso 1 1 calc R U . . .
C57 C 0.8193(8) 0.2184(3) 0.3188(4) 0.059(2) Uani 1 1 d . . . . .
H57 H 0.865774 0.190353 0.298273 0.071 Uiso 1 1 calc R U . . .
C58 C 0.8815(8) 0.2409(4) 0.3657(4) 0.056(2) Uani 1 1 d . . . . .
H58 H 0.971586 0.228431 0.377082 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6333(10) 0.6159(3) 0.3141(4) 0.062(2) Uani 1 1 d . . . . .
H29 H 0.578260 0.635381 0.340043 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2852(8) 0.5159(3) 0.1570(4) 0.059(2) Uani 1 1 d . . . . .
H36 H 0.254501 0.481867 0.173323 0.071 Uiso 1 1 calc R U . . .
C44 C 0.2638(8) 0.2159(3) 0.2837(3) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.230570 0.221684 0.319989 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7716(10) 0.6303(3) 0.3074(4) 0.069(3) Uani 1 1 d . . . . .
H28 H 0.810967 0.659895 0.328842 0.083 Uiso 1 1 calc R U . . .
C27 C 0.8512(9) 0.6029(3) 0.2708(4) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.946419 0.612774 0.266809 0.080 Uiso 1 1 calc R U . . .
C46 C 0.2564(9) 0.1627(3) 0.2001(4) 0.057(2) Uani 1 1 d . . . . .
H46 H 0.220383 0.132142 0.178983 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2320(9) 0.5972(4) 0.1052(4) 0.062(2) Uani 1 1 d . . . . .
H34 H 0.166422 0.620179 0.085922 0.074 Uiso 1 1 calc R U . . .
C35 C 0.1901(8) 0.5485(4) 0.1284(4) 0.071(3) Uani 1 1 d . . . . .
H35 H 0.095683 0.536938 0.124879 0.085 Uiso 1 1 calc R U . . .
C45 C 0.2136(10) 0.1717(4) 0.2527(4) 0.074(3) Uani 1 1 d . . . . .
H45 H 0.147565 0.146844 0.268256 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5093(12) 0.3764(4) 0.5176(4) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.423690 0.361916 0.530549 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7580(12) 0.3779(4) 0.5202(4) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.844482 0.364958 0.535092 0.087 Uiso 1 1 calc R U . . .
C22 C 0.6376(13) 0.3575(4) 0.5401(4) 0.079(3) Uani 1 1 d . . . . .
H22 H 0.639164 0.330629 0.569079 0.095 Uiso 1 1 calc R U . . .
C1T C 0.208(3) 0.3821(11) -0.0027(12) 0.211(8) Uani 0.5 1 d DG U P B 1
H1T H 0.156312 0.412051 -0.018687 0.253 Uiso 0.5 1 calc R U P B 1
C6T C 0.140(2) 0.3345(13) 0.0161(12) 0.190(7) Uani 0.5 1 d DG U P B 1
H6T H 0.041327 0.331946 0.012894 0.228 Uiso 0.5 1 calc R U P B 1
C5T C 0.216(3) 0.2906(10) 0.0395(11) 0.184(7) Uani 0.5 1 d DG U P B 1
H5T H 0.169219 0.258088 0.052366 0.221 Uiso 0.5 1 calc R U P B 1
C4T C 0.360(3) 0.2943(11) 0.0442(11) 0.168(6) Uani 0.5 1 d DG U P B 1
H4T H 0.412097 0.264333 0.060258 0.201 Uiso 0.5 1 calc R U P B 1
C3T C 0.4285(19) 0.3419(14) 0.0255(14) 0.199(7) Uani 0.5 1 d DG U P B 1
H3T H 0.527084 0.344438 0.028677 0.239 Uiso 0.5 1 calc R U P B 1
C2T C 0.353(3) 0.3858(11) 0.0020(14) 0.221(7) Uani 0.5 1 d DG U P B 1
H2T H 0.399194 0.418297 -0.010795 0.265 Uiso 0.5 1 calc R U P B 1
C5S C 0.195(3) 0.3895(12) -0.0439(11) 0.211(8) Uani 0.5 1 d DG U P C 2
H5S H 0.166708 0.416752 -0.070300 0.253 Uiso 0.5 1 calc R U P C 2
C6S C 0.313(3) 0.3988(11) -0.0110(14) 0.221(7) Uani 0.5 1 d DG U P C 2
H6S H 0.365360 0.432448 -0.015041 0.265 Uiso 0.5 1 calc R U P C 2
C1S C 0.355(2) 0.3589(14) 0.0277(13) 0.199(7) Uani 0.5 1 d DG U P C 2
H1S H 0.436084 0.365246 0.050086 0.239 Uiso 0.5 1 calc R U P C 2
C2S C 0.279(3) 0.3096(11) 0.0335(11) 0.168(6) Uani 0.5 1 d DG U P C 2
H2S H 0.308158 0.282348 0.059953 0.201 Uiso 0.5 1 calc R U P C 2
C3S C 0.161(3) 0.3003(10) 0.0007(12) 0.184(7) Uani 0.5 1 d DG U P C 2
H3S H 0.109507 0.266652 0.004695 0.221 Uiso 0.5 1 calc R U P C 2
C4S C 0.119(2) 0.3402(13) -0.0380(10) 0.190(7) Uani 0.5 1 d DG U P C 2
H4S H 0.038780 0.333853 -0.060432 0.228 Uiso 0.5 1 calc R U P C 2
C37 C 0.6762(13) 0.4668(6) 0.1373(5) 0.0333(19) Uani 0.52(3) 1 d DG U P A 2
C42 C 0.8155(12) 0.4522(6) 0.1446(6) 0.042(2) Uani 0.52(3) 1 d DG U P A 2
H42 H 0.857289 0.453096 0.180490 0.051 Uiso 0.52(3) 1 calc R U P A 2
C41 C 0.8938(14) 0.4362(6) 0.0995(8) 0.053(3) Uani 0.52(3) 1 d DG U P A 2
H41 H 0.989022 0.426221 0.104555 0.063 Uiso 0.52(3) 1 calc R U P A 2
C40 C 0.833(2) 0.4349(6) 0.0471(7) 0.066(3) Uani 0.52(3) 1 d DG U P A 2
H40 H 0.886209 0.423955 0.016276 0.079 Uiso 0.52(3) 1 calc R U P A 2
C39 C 0.693(2) 0.4495(6) 0.0398(4) 0.074(4) Uani 0.52(3) 1 d DG U P A 2
H39 H 0.651664 0.448562 0.003931 0.089 Uiso 0.52(3) 1 calc R U P A 2
C38 C 0.6152(17) 0.4654(6) 0.0849(5) 0.050(3) Uani 0.52(3) 1 d DG U P A 2
H38 H 0.519929 0.475436 0.079865 0.060 Uiso 0.52(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C17 1.856(7) . ?
Ru1 N3 2.062(5) . ?
Ru1 C1 2.071(6) . ?
Ru1 N1 2.233(2) . ?
Ru1 As1 2.4661(8) . ?
Ru1 As2 2.4994(8) . ?
As2 C55 1.960(6) . ?
As2 C49 1.961(6) . ?
As2 C43 1.963(6) . ?
As1 C31 1.950(6) . ?
As1 C37A 1.953(7) . ?
As1 C25 1.954(7) . ?
As1 C37 1.983(7) . ?
N3 C7 1.312(8) . ?
N3 N2 1.371(7) . ?
N2 C8 1.331(6) . ?
N1 C8 1.3900 . ?
N1 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O1 C17 1.153(8) . ?
C49 C50 1.383(9) . ?
C49 C54 1.387(9) . ?
O2 C18 1.414(8) . ?
O2 H2 0.8400 . ?
C43 C44 1.363(9) . ?
C43 C48 1.395(9) . ?
C7 C6 1.462(9) . ?
C7 C18 1.514(9) . ?
C6 C5 1.411(9) . ?
C6 C1 1.437(8) . ?
C25 C26 1.377(9) . ?
C25 C30 1.398(9) . ?
C31 C36 1.378(10) . ?
C31 C32 1.395(9) . ?
C54 C53 1.382(10) . ?
C54 H54 0.9500 . ?
C60 C59 1.382(10) . ?
C60 C55 1.389(9) . ?
C60 H60 0.9500 . ?
C37A C42A 1.3900 . ?
C37A C38A 1.3900 . ?
C42A C41A 1.3900 . ?
C42A H42A 0.9500 . ?
C41A C40A 1.3900 . ?
C41A H41A 0.9500 . ?
C40A C39A 1.3900 . ?
C40A H40A 0.9500 . ?
C39A C38A 1.3900 . ?
C39A H39A 0.9500 . ?
C38A H38A 0.9500 . ?
C48 C47 1.368(10) . ?
C48 H48 0.9500 . ?
C55 C56 1.383(9) . ?
C18 C19 1.538(10) . ?
C18 H18 1.0000 . ?
C1 C2 1.394(8) . ?
C50 C51 1.378(10) . ?
C50 H50 0.9500 . ?
C5 C4 1.389(10) . ?
C5 H5 0.9500 . ?
C3 C4 1.375(10) . ?
C3 C2 1.397(9) . ?
C3 H3 0.9500 . ?
C30 C29 1.383(10) . ?
C30 H30 0.9500 . ?
C2 H2A 0.9500 . ?
C47 C46 1.379(10) . ?
C47 H47 0.9500 . ?
C4 H4 0.9500 . ?
C19 C24 1.369(10) . ?
C19 C20 1.388(11) . ?
C53 C52 1.370(11) . ?
C53 H53 0.9500 . ?
C56 C57 1.400(10) . ?
C56 H56 0.9500 . ?
C32 C33 1.377(10) . ?
C32 H32 0.9500 . ?
C59 C58 1.364(11) . ?
C59 H59 0.9500 . ?
C51 C52 1.375(11) . ?
C51 H51 0.9500 . ?
C26 C27 1.388(11) . ?
C26 H26 0.9500 . ?
C20 C21 1.377(11) . ?
C20 H20 0.9500 . ?
C33 C34 1.382(11) . ?
C33 H33 0.9500 . ?
C24 C23 1.395(12) . ?
C24 H24 0.9500 . ?
C52 H52 0.9500 . ?
C57 C58 1.381(11) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C29 C28 1.383(12) . ?
C29 H29 0.9500 . ?
C36 C35 1.378(10) . ?
C36 H36 0.9500 . ?
C44 C45 1.377(10) . ?
C44 H44 0.9500 . ?
C28 C27 1.351(12) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C46 C45 1.362(11) . ?
C46 H46 0.9500 . ?
C34 C35 1.353(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C45 H45 0.9500 . ?
C21 C22 1.411(13) . ?
C21 H21 0.9500 . ?
C23 C22 1.351(13) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C1T C6T 1.3900 . ?
C1T C2T 1.3900 . ?
C1T H1T 0.9500 . ?
C6T C5T 1.3900 . ?
C6T H6T 0.9500 . ?
C5T C4T 1.3900 . ?
C5T H5T 0.9500 . ?
C4T C3T 1.3900 . ?
C4T H4T 0.9500 . ?
C3T C2T 1.3900 . ?
C3T H3T 0.9500 . ?
C2T H2T 0.9500 . ?
C5S C6S 1.3900 . ?
C5S C4S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S C1S 1.3900 . ?
C6S H6S 0.9500 . ?
C1S C2S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S H4S 0.9500 . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C42 C41 1.3900 . ?
C42 H42 0.9500 . ?
C41 C40 1.3900 . ?
C41 H41 0.9500 . ?
C40 C39 1.3900 . ?
C40 H40 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39 0.9500 . ?
C38 H38 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
C17 Ru1 N3 172.1(2) . . ?
C17 Ru1 C1 93.3(3) . . ?
N3 Ru1 C1 79.0(2) . . ?
C17 Ru1 N1 112.6(2) . . ?
C1 Ru1 N1 154.10(19) . . ?
C17 Ru1 As1 91.9(2) . . ?
N3 Ru1 As1 89.65(14) . . ?
C1 Ru1 As1 90.98(16) . . ?
N1 Ru1 As1 86.61(9) . . ?
C17 Ru1 As2 90.2(2) . . ?
N3 Ru1 As2 89.00(14) . . ?
C1 Ru1 As2 94.76(16) . . ?
N1 Ru1 As2 87.14(9) . . ?
As1 Ru1 As2 173.75(3) . . ?
C55 As2 C49 99.6(3) . . ?
C55 As2 C43 102.2(3) . . ?
C49 As2 C43 100.8(3) . . ?
C55 As2 Ru1 111.16(19) . . ?
C49 As2 Ru1 123.77(19) . . ?
C43 As2 Ru1 116.18(19) . . ?
C31 As1 C37A 103.5(5) . . ?
C31 As1 C25 99.0(3) . . ?
C37A As1 C25 101.4(5) . . ?
C31 As1 C37 96.8(4) . . ?
C25 As1 C37 108.5(5) . . ?
C31 As1 Ru1 120.8(2) . . ?
C37A As1 Ru1 113.0(4) . . ?
C25 As1 Ru1 116.36(19) . . ?
C37 As1 Ru1 112.9(4) . . ?
C7 N3 N2 120.4(5) . . ?
C7 N3 Ru1 119.4(4) . . ?
N2 N3 Ru1 120.2(4) . . ?
C8 N2 N3 113.0(4) . . ?
C8 N1 C12 120.0 . . ?
C8 N1 Ru1 108.45(13) . . ?
C12 N1 Ru1 131.28(13) . . ?
N2 C8 N1 122.8(3) . . ?
N2 C8 C9 117.2(3) . . ?
N1 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C16 120.0 . . ?
C12 C11 C16 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 N1 120.0 . . ?
C11 C12 N1 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C50 C49 C54 119.1(6) . . ?
C50 C49 As2 120.7(5) . . ?
C54 C49 As2 120.1(5) . . ?
C18 O2 H2 109.5 . . ?
C44 C43 C48 118.1(6) . . ?
C44 C43 As2 123.1(5) . . ?
C48 C43 As2 118.7(5) . . ?
N3 C7 C6 112.7(5) . . ?
N3 C7 C18 122.6(6) . . ?
C6 C7 C18 124.7(6) . . ?
O1 C17 Ru1 174.6(6) . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 C7 122.7(6) . . ?
C1 C6 C7 117.3(5) . . ?
C26 C25 C30 118.4(7) . . ?
C26 C25 As1 125.4(6) . . ?
C30 C25 As1 116.2(5) . . ?
C36 C31 C32 117.3(6) . . ?
C36 C31 As1 123.5(5) . . ?
C32 C31 As1 119.2(5) . . ?
C53 C54 C49 121.0(7) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C59 C60 C55 119.6(7) . . ?
C59 C60 H60 120.2 . . ?
C55 C60 H60 120.2 . . ?
C42A C37A C38A 120.0 . . ?
C42A C37A As1 122.7(6) . . ?
C38A C37A As1 117.1(6) . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C47 C48 C43 121.1(7) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C56 C55 C60 120.1(6) . . ?
C56 C55 As2 121.3(5) . . ?
C60 C55 As2 118.3(5) . . ?
O2 C18 C7 111.5(6) . . ?
O2 C18 C19 113.1(6) . . ?
C7 C18 C19 111.0(5) . . ?
O2 C18 H18 106.9 . . ?
C7 C18 H18 106.9 . . ?
C19 C18 H18 106.9 . . ?
C2 C1 C6 117.0(6) . . ?
C2 C1 Ru1 131.4(5) . . ?
C6 C1 Ru1 111.6(4) . . ?
C51 C50 C49 119.7(7) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C4 C3 C2 121.8(7) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C29 C30 C25 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C1 C2 C3 121.5(7) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C24 C19 C20 117.8(8) . . ?
C24 C19 C18 121.8(7) . . ?
C20 C19 C18 120.4(7) . . ?
C52 C53 C54 119.1(7) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C56 C57 119.5(7) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C33 C32 C31 120.7(7) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C58 C59 C60 120.6(8) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C52 C51 C50 120.6(7) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C25 C26 C27 121.3(8) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C21 C20 C19 122.1(9) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C32 C33 C34 120.0(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C19 C24 C23 121.2(9) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C53 C52 C51 120.5(7) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C58 C57 C56 119.6(7) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 120.6(7) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C30 C29 C28 119.8(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C35 C36 C31 122.1(7) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
C43 C44 C45 120.5(7) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C27 C28 C29 120.8(8) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C27 C26 119.7(8) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C45 C46 C47 118.6(7) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C35 C34 C33 120.2(8) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.7(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C46 C45 C44 121.6(8) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C20 C21 C22 118.7(10) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C22 C23 C24 120.6(9) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C22 C21 119.6(9) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C6T C1T C2T 120.0 . . ?
C6T C1T H1T 120.0 . . ?
C2T C1T H1T 120.0 . . ?
C1T C6T C5T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C1S C6S C5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C42 C37 C38 120.0 . . ?
C42 C37 As1 120.0(5) . . ?
C38 C37 As1 119.9(5) . . ?
C37 C42 C41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 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
C7 N3 N2 C8 178.0(5) . . . . ?
Ru1 N3 N2 C8 -2.8(6) . . . . ?
N3 N2 C8 N1 6.6(6) . . . . ?
N3 N2 C8 C9 -174.8(4) . . . . ?
C12 N1 C8 N2 178.5(4) . . . . ?
Ru1 N1 C8 N2 -6.8(3) . . . . ?
C12 N1 C8 C9 0.0 . . . . ?
Ru1 N1 C8 C9 174.68(19) . . . . ?
N2 C8 C9 C10 -178.6(4) . . . . ?
N1 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C16 180.0 . . . . ?
C10 C11 C12 C13 180.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 N1 0.0 . . . . ?
C16 C11 C12 N1 180.0 . . . . ?
C8 N1 C12 C13 180.0 . . . . ?
Ru1 N1 C12 C13 6.7(2) . . . . ?
C8 N1 C12 C11 0.0 . . . . ?
Ru1 N1 C12 C11 -173.3(2) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
N1 C12 C13 C14 180.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C10 C11 C16 C15 180.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
N2 N3 C7 C6 177.9(5) . . . . ?
Ru1 N3 C7 C6 -1.3(7) . . . . ?
N2 N3 C7 C18 -1.6(9) . . . . ?
Ru1 N3 C7 C18 179.1(4) . . . . ?
N3 C7 C6 C5 -179.8(6) . . . . ?
C18 C7 C6 C5 -0.2(10) . . . . ?
N3 C7 C6 C1 0.8(8) . . . . ?
C18 C7 C6 C1 -179.6(6) . . . . ?
C50 C49 C54 C53 -0.5(11) . . . . ?
As2 C49 C54 C53 -176.7(6) . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
As1 C37A C42A C41A 174.4(11) . . . . ?
C37A C42A C41A C40A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
As1 C37A C38A C39A -174.7(10) . . . . ?
C44 C43 C48 C47 -0.4(11) . . . . ?
As2 C43 C48 C47 177.0(6) . . . . ?
C59 C60 C55 C56 1.9(10) . . . . ?
C59 C60 C55 As2 -172.5(5) . . . . ?
N3 C7 C18 O2 42.7(9) . . . . ?
C6 C7 C18 O2 -136.8(7) . . . . ?
N3 C7 C18 C19 -84.4(8) . . . . ?
C6 C7 C18 C19 96.1(8) . . . . ?
C5 C6 C1 C2 0.7(9) . . . . ?
C7 C6 C1 C2 -179.9(6) . . . . ?
C5 C6 C1 Ru1 -179.4(5) . . . . ?
C7 C6 C1 Ru1 0.0(7) . . . . ?
C54 C49 C50 C51 1.2(10) . . . . ?
As2 C49 C50 C51 177.4(5) . . . . ?
C1 C6 C5 C4 0.5(10) . . . . ?
C7 C6 C5 C4 -178.8(7) . . . . ?
C26 C25 C30 C29 1.2(11) . . . . ?
As1 C25 C30 C29 -179.5(6) . . . . ?
C6 C1 C2 C3 -1.4(10) . . . . ?
Ru1 C1 C2 C3 178.7(5) . . . . ?
C4 C3 C2 C1 0.9(11) . . . . ?
C43 C48 C47 C46 -0.5(12) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C6 C5 C4 C3 -1.1(11) . . . . ?
O2 C18 C19 C24 -3.1(9) . . . . ?
C7 C18 C19 C24 123.1(7) . . . . ?
O2 C18 C19 C20 175.8(6) . . . . ?
C7 C18 C19 C20 -58.0(9) . . . . ?
C49 C54 C53 C52 -0.5(12) . . . . ?
C60 C55 C56 C57 -1.4(11) . . . . ?
As2 C55 C56 C57 172.7(6) . . . . ?
C36 C31 C32 C33 -0.9(11) . . . . ?
As1 C31 C32 C33 178.6(6) . . . . ?
C55 C60 C59 C58 -1.0(11) . . . . ?
C49 C50 C51 C52 -1.1(12) . . . . ?
C30 C25 C26 C27 -0.6(11) . . . . ?
As1 C25 C26 C27 -179.8(6) . . . . ?
C24 C19 C20 C21 -1.2(12) . . . . ?
C18 C19 C20 C21 179.9(7) . . . . ?
C31 C32 C33 C34 1.6(12) . . . . ?
C20 C19 C24 C23 0.4(12) . . . . ?
C18 C19 C24 C23 179.3(7) . . . . ?
C54 C53 C52 C51 0.7(13) . . . . ?
C50 C51 C52 C53 0.1(13) . . . . ?
C55 C56 C57 C58 0.1(12) . . . . ?
C60 C59 C58 C57 -0.3(12) . . . . ?
C56 C57 C58 C59 0.7(12) . . . . ?
C25 C30 C29 C28 -0.9(12) . . . . ?
C32 C31 C36 C35 0.3(12) . . . . ?
As1 C31 C36 C35 -179.2(7) . . . . ?
C48 C43 C44 C45 1.3(12) . . . . ?
As2 C43 C44 C45 -175.9(7) . . . . ?
C30 C29 C28 C27 -0.2(14) . . . . ?
C29 C28 C27 C26 0.8(14) . . . . ?
C25 C26 C27 C28 -0.5(14) . . . . ?
C48 C47 C46 C45 0.4(13) . . . . ?
C32 C33 C34 C35 -1.6(14) . . . . ?
C33 C34 C35 C36 1.1(15) . . . . ?
C31 C36 C35 C34 -0.4(15) . . . . ?
C47 C46 C45 C44 0.5(15) . . . . ?
C43 C44 C45 C46 -1.4(15) . . . . ?
C19 C20 C21 C22 1.6(13) . . . . ?
C19 C24 C23 C22 -0.1(14) . . . . ?
C24 C23 C22 C21 0.6(15) . . . . ?
C20 C21 C22 C23 -1.3(14) . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C1T C6T C5T C4T 0.0 . . . . ?
C6T C5T C4T C3T 0.0 . . . . ?
C5T C4T C3T C2T 0.0 . . . . ?
C4T C3T C2T C1T 0.0 . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C5S C6S C1S C2S 0.0 . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C6S C5S C4S C3S 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
As1 C37 C42 C41 176.5(10) . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
As1 C37 C38 C39 -176.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 N3 0.84 2.49 2.886(7) 110.2 . yes
O2 H2 N2 0.84 1.96 2.661(7) 140.5 . yes

_refine_diff_density_max         1.786
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 2215425'
loop_
_audit_author_name
_audit_author_address
'GAYATHRI SEKAR'
;PERIYAR UNIVERSITY
India
;
_audit_update_record             
;
2023-09-16 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex_2           
;
PROBLEM:Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE:  The low angle reflections are probably missing due to the beamstop
and the geometry of our goniometer, this happens quite frequent.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H45 As2 N3 O2 Ru S'
_chemical_formula_sum            'C58 H45 As2 N3 O2 Ru S'
_chemical_formula_weight         1098.94

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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                   13.6675(6)
_cell_length_b                   18.7286(7)
_cell_length_c                   19.5232(7)
_cell_angle_alpha                76.3971(15)
_cell_angle_beta                 78.4290(14)
_cell_angle_gamma                86.6551(15)
_cell_volume                     4758.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      33.40

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0132
_exptl_crystal_size_mid          0.0122
_exptl_crystal_size_min          0.0121
_exptl_absorpt_coefficient_mu    1.802
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            84458
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             22603
_reflns_number_gt                18716
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0257P)²+2.7665P] 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_number_reflns         22603
_refine_ls_number_parameters     1214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.004
_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
Ru1A Ru 0.62640(2) 0.76384(2) 0.00852(2) 0.02508(4) Uani 1 1 d . . . . .
As1A As 0.45854(2) 0.71672(2) 0.01633(2) 0.02780(4) Uani 1 1 d . . . . .
As2A As 0.79228(2) 0.81317(2) 0.00494(2) 0.03140(5) Uani 1 1 d . . . . .
S1A S 0.77791(6) 0.54189(3) -0.00517(4) 0.05674(17) Uani 1 1 d . . . . .
O1A O 0.54670(13) 0.81491(10) 0.14406(8) 0.0540(4) Uani 1 1 d . . . . .
O2A O 0.6879(3) 0.68026(15) -0.21962(14) 0.0642(7) Uani 0.656(3) 1 d . . P A 1
H2AA H 0.701528 0.658486 -0.180979 0.096 Uiso 0.656(3) 1 calc R U P A 1
O12B O 0.5851(5) 0.7468(3) -0.2443(3) 0.0642(7) Uani 0.344(3) 1 d . . P A 2
H12B H 0.577545 0.703561 -0.244039 0.096 Uiso 0.344(3) 1 calc R U P A 2
N1A N 0.68957(13) 0.65447(9) 0.03819(9) 0.0332(4) Uani 1 1 d . . . . .
N2A N 0.71783(14) 0.66321(9) -0.08802(9) 0.0384(4) Uani 1 1 d . . . . .
N3A N 0.67150(12) 0.73134(9) -0.08800(8) 0.0291(3) Uani 1 1 d . . . . .
C1A C 0.58663(14) 0.85444(10) -0.06402(10) 0.0284(4) Uani 1 1 d . . . . .
C2A C 0.54811(16) 0.92320(11) -0.05478(11) 0.0359(4) Uani 1 1 d . . . . .
H2A H 0.540700 0.933848 -0.009814 0.043 Uiso 1 1 calc R U . . .
C3A C 0.52066(18) 0.97592(12) -0.11085(12) 0.0429(5) Uani 1 1 d . . . . .
H3A H 0.495186 1.021010 -0.102821 0.051 Uiso 1 1 calc R U . . .
C4A C 0.53069(17) 0.96229(12) -0.17803(12) 0.0420(5) Uani 1 1 d . . . . .
H4A H 0.510280 0.997383 -0.214912 0.050 Uiso 1 1 calc R U . . .
C5A C 0.57123(16) 0.89619(11) -0.19052(11) 0.0359(4) Uani 1 1 d . . . . .
H5A H 0.579281 0.887239 -0.236213 0.043 Uiso 1 1 calc R U . . .
C6A C 0.60031(14) 0.84253(10) -0.13485(10) 0.0291(4) Uani 1 1 d . . . . .
C7A C 0.64869(15) 0.77320(11) -0.14625(10) 0.0310(4) Uani 1 1 d . . . . .
C8A C 0.72284(16) 0.62940(11) -0.02138(11) 0.0367(4) Uani 1 1 d . . . . .
C9A C 0.75888(19) 0.54056(13) 0.08612(13) 0.0464(5) Uani 1 1 d . . . . .
C10A C 0.7852(2) 0.48675(15) 0.14136(15) 0.0613(7) Uani 1 1 d . . . . .
H10A H 0.816753 0.443652 0.132307 0.074 Uiso 1 1 calc R U . . .
C11A C 0.7639(2) 0.49794(16) 0.20968(15) 0.0647(8) Uani 1 1 d . . . . .
H11A H 0.779834 0.461600 0.247430 0.078 Uiso 1 1 calc R U . . .
C12A C 0.7191(2) 0.56256(15) 0.22318(14) 0.0566(7) Uani 1 1 d . . . . .
H12A H 0.706298 0.569490 0.269800 0.068 Uiso 1 1 calc R U . . .
C13A C 0.69298(18) 0.61728(13) 0.16814(12) 0.0456(5) Uani 1 1 d . . . . .
H13A H 0.663694 0.660975 0.177410 0.055 Uiso 1 1 calc R U . . .
C14A C 0.71127(16) 0.60570(11) 0.09906(11) 0.0372(4) Uani 1 1 d . . . . .
C15A C 0.57879(15) 0.79512(11) 0.09237(11) 0.0334(4) Uani 1 1 d . . . . .
C16A C 0.6668(2) 0.75301(13) -0.21870(11) 0.0447(5) Uani 1 1 d . . . . .
H16B H 0.700305 0.704855 -0.212686 0.054 Uiso 0.344(3) 1 calc R U P A 2
H16A H 0.601906 0.761799 -0.233483 0.054 Uiso 0.656(3) 1 calc R U P A 1
C17A C 0.73578(18) 0.80573(13) -0.27642(11) 0.0436(5) Uani 1 1 d . . . . .
C18A C 0.7164(3) 0.82767(18) -0.34486(14) 0.0706(8) Uani 1 1 d . . . . .
H18A H 0.661120 0.809327 -0.355844 0.085 Uiso 1 1 calc R U . . .
C19A C 0.7787(3) 0.8771(2) -0.39779(16) 0.0910(13) Uani 1 1 d . . . . .
H19A H 0.764620 0.891859 -0.443729 0.109 Uiso 1 1 calc R U . . .
C20A C 0.8597(3) 0.9035(2) -0.3825(2) 0.0958(14) Uani 1 1 d . . . . .
H20A H 0.901127 0.936596 -0.417935 0.115 Uiso 1 1 calc R U . . .
C21A C 0.8806(3) 0.8820(2) -0.3160(2) 0.0890(11) Uani 1 1 d . . . . .
H21A H 0.936632 0.900008 -0.305689 0.107 Uiso 1 1 calc R U . . .
C22A C 0.8186(2) 0.83306(16) -0.26283(16) 0.0621(7) Uani 1 1 d . . . . .
H22A H 0.833699 0.818619 -0.217152 0.075 Uiso 1 1 calc R U . . .
C23A C 0.44464(16) 0.67422(12) -0.06274(11) 0.0362(4) Uani 1 1 d . . . . .
C24A C 0.4067(3) 0.71256(16) -0.12089(15) 0.0662(8) Uani 1 1 d . . . . .
H24A H 0.386126 0.761224 -0.123853 0.079 Uiso 1 1 calc R U . . .
C25A C 0.3993(3) 0.6779(2) -0.17559(17) 0.0924(12) Uani 1 1 d . . . . .
H25A H 0.373524 0.703592 -0.215096 0.111 Uiso 1 1 calc R U . . .
C26A C 0.4295(3) 0.6065(2) -0.17147(17) 0.0785(10) Uani 1 1 d . . . . .
H26A H 0.422930 0.583408 -0.207534 0.094 Uiso 1 1 calc R U . . .
C27A C 0.4691(2) 0.56943(17) -0.11498(16) 0.0662(8) Uani 1 1 d . . . . .
H27A H 0.490511 0.521021 -0.112680 0.079 Uiso 1 1 calc R U . . .
C28A C 0.4780(2) 0.60290(14) -0.06074(14) 0.0513(6) Uani 1 1 d . . . . .
H28A H 0.506536 0.577258 -0.022579 0.062 Uiso 1 1 calc R U . . .
C29A C 0.40909(15) 0.63547(11) 0.09681(11) 0.0355(4) Uani 1 1 d . . . . .
C30A C 0.33359(19) 0.59092(14) 0.09400(14) 0.0535(6) Uani 1 1 d . . . . .
H30A H 0.304057 0.600179 0.053769 0.064 Uiso 1 1 calc R U . . .
C31A C 0.3019(2) 0.53236(16) 0.15126(16) 0.0682(8) Uani 1 1 d . . . . .
H31A H 0.251071 0.502441 0.149168 0.082 Uiso 1 1 calc R U . . .
C32A C 0.3446(2) 0.51828(15) 0.21072(14) 0.0637(8) Uani 1 1 d . . . . .
H32A H 0.323801 0.478327 0.248448 0.076 Uiso 1 1 calc R U . . .
C33A C 0.4179(2) 0.56285(14) 0.21477(12) 0.0541(6) Uani 1 1 d . . . . .
H33A H 0.446170 0.553818 0.255561 0.065 Uiso 1 1 calc R U . . .
C34A C 0.45006(18) 0.62180(12) 0.15768(11) 0.0421(5) Uani 1 1 d . . . . .
H34A H 0.499675 0.652258 0.160636 0.051 Uiso 1 1 calc R U . . .
C35A C 0.34506(15) 0.78439(11) 0.02361(12) 0.0370(4) Uani 1 1 d . . . . .
C36A C 0.2570(2) 0.76987(18) 0.00369(19) 0.0727(9) Uani 1 1 d . . . . .
H36A H 0.253053 0.728684 -0.014478 0.087 Uiso 1 1 calc R U . . .
C37A C 0.1753(2) 0.8171(2) 0.0111(2) 0.0889(11) Uani 1 1 d . . . . .
H37A H 0.116692 0.807931 -0.002507 0.107 Uiso 1 1 calc R U . . .
C38A C 0.1817(2) 0.87801(19) 0.03882(18) 0.0764(9) Uani 1 1 d . . . . .
H38A H 0.128072 0.910752 0.042374 0.092 Uiso 1 1 calc R U . . .
C39A C 0.2640(2) 0.88945(18) 0.06018(19) 0.0743(9) Uani 1 1 d . . . . .
H39A H 0.266537 0.929017 0.080954 0.089 Uiso 1 1 calc R U . . .
C40A C 0.3472(2) 0.84316(15) 0.05212(15) 0.0566(6) Uani 1 1 d . . . . .
H40A H 0.404844 0.852938 0.066583 0.068 Uiso 1 1 calc R U . . .
C41A C 0.90256(16) 0.74189(12) 0.00141(14) 0.0444(5) Uani 1 1 d . . . . .
C42A C 0.9193(2) 0.68915(16) 0.06043(18) 0.0707(8) Uani 1 1 d . . . . .
H42A H 0.878858 0.687789 0.105130 0.085 Uiso 1 1 calc R U . . .
C43A C 0.9967(3) 0.6377(2) 0.0533(2) 0.0931(12) Uani 1 1 d . . . . .
H43A H 1.008297 0.602396 0.093253 0.112 Uiso 1 1 calc R U . . .
C44A C 1.0553(3) 0.6395(2) -0.0124(2) 0.0993(13) Uani 1 1 d . . . . .
H44A H 1.108860 0.606826 -0.016894 0.119 Uiso 1 1 calc R U . . .
C45A C 1.0358(3) 0.6881(2) -0.0706(2) 0.1046(14) Uani 1 1 d . . . . .
H45A H 1.073567 0.686999 -0.115646 0.126 Uiso 1 1 calc R U . . .
C46A C 0.9598(2) 0.74010(19) -0.06436(18) 0.0789(10) Uani 1 1 d . . . . .
H46A H 0.947691 0.773930 -0.105103 0.095 Uiso 1 1 calc R U . . .
C47A C 0.85944(15) 0.89516(11) -0.06732(11) 0.0365(4) Uani 1 1 d . . . . .
C48A C 0.94831(17) 0.91873(14) -0.05547(14) 0.0524(6) Uani 1 1 d . . . . .
H48A H 0.970999 0.896966 -0.013463 0.063 Uiso 1 1 calc R U . . .
C49A C 1.00285(19) 0.97405(16) -0.10549(16) 0.0617(7) Uani 1 1 d . . . . .
H49A H 1.062397 0.989065 -0.097440 0.074 Uiso 1 1 calc R U . . .
C50A C 0.9691(2) 1.00667(15) -0.16681(16) 0.0617(7) Uani 1 1 d . . . . .
H50A H 1.006541 1.043167 -0.201097 0.074 Uiso 1 1 calc R U . . .
C51A C 0.8805(2) 0.98576(16) -0.17793(15) 0.0651(8) Uani 1 1 d . . . . .
H51A H 0.857028 1.009107 -0.219210 0.078 Uiso 1 1 calc R U . . .
C52A C 0.82517(18) 0.93003(14) -0.12818(13) 0.0493(6) Uani 1 1 d . . . . .
H52A H 0.764826 0.916307 -0.136108 0.059 Uiso 1 1 calc R U . . .
C53A C 0.8265(3) 0.82226(18) 0.14866(16) 0.0768(9) Uani 1 1 d . . . . .
H53A H 0.860324 0.777413 0.151672 0.092 Uiso 1 1 calc R U . . .
C54A C 0.8120(3) 0.8577(2) 0.20630(17) 0.0943(13) Uani 1 1 d . . . . .
H54A H 0.835691 0.835470 0.247765 0.113 Uiso 1 1 calc R U . . .
C55A C 0.7642(3) 0.9233(2) 0.20230(18) 0.0835(11) Uani 1 1 d . . . . .
H55A H 0.755146 0.945812 0.240828 0.100 Uiso 1 1 calc R U . . .
C56A C 0.7296(2) 0.9562(2) 0.14221(19) 0.0796(10) Uani 1 1 d . . . . .
H56A H 0.697143 1.001554 0.139162 0.095 Uiso 1 1 calc R U . . .
C57A C 0.7425(2) 0.92221(17) 0.08540(16) 0.0637(8) Uani 1 1 d . . . . .
H57A H 0.718523 0.945286 0.044264 0.076 Uiso 1 1 calc R U . . .
C58A C 0.79002(17) 0.85499(13) 0.08816(12) 0.0423(5) Uani 1 1 d . . . . .
Ru2 Ru 0.16677(2) 0.76694(2) 0.50360(2) 0.02496(4) Uani 1 1 d . . . . .
As1 As 0.02620(2) 0.74833(2) 0.44770(2) 0.02711(4) Uani 1 1 d . . . . .
As2 As 0.31042(2) 0.79117(2) 0.55363(2) 0.03100(5) Uani 1 1 d . . . . .
S1 S 0.13831(5) 0.52214(3) 0.61900(3) 0.04418(13) Uani 1 1 d . . . . .
O1 O 0.08063(14) 0.90844(10) 0.53614(11) 0.0629(5) Uani 1 1 d . . . . .
O2 O 0.32615(13) 0.57279(8) 0.38168(9) 0.0473(4) Uani 1 1 d . . . . .
H2 H 0.297404 0.564518 0.423814 0.071 Uiso 1 1 calc R U . . .
N1 N 0.12594(12) 0.66505(9) 0.58684(8) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.23280(13) 0.61065(8) 0.49998(9) 0.0321(3) Uani 1 1 d . . . . .
N3 N 0.24294(11) 0.68320(8) 0.46093(8) 0.0270(3) Uani 1 1 d . . . . .
C1 C 0.23582(14) 0.82391(10) 0.40366(10) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.23480(15) 0.89916(11) 0.37233(12) 0.0365(4) Uani 1 1 d . . . . .
H2B H 0.201196 0.931201 0.399169 0.044 Uiso 1 1 calc R U . . .
C3 C 0.28280(17) 0.92709(12) 0.30209(13) 0.0442(5) Uani 1 1 d . . . . .
H3 H 0.282775 0.977524 0.283090 0.053 Uiso 1 1 calc R U . . .
C4 C 0.33033(19) 0.88091(13) 0.26040(13) 0.0490(6) Uani 1 1 d . . . . .
H4 H 0.359309 0.899791 0.212619 0.059 Uiso 1 1 calc R U . . .
C5 C 0.33501(17) 0.80645(12) 0.28953(11) 0.0415(5) Uani 1 1 d . . . . .
H5 H 0.367172 0.775175 0.261298 0.050 Uiso 1 1 calc R U . . .
C6 C 0.29156(14) 0.77780(10) 0.36137(10) 0.0315(4) Uani 1 1 d . . . . .
C7 C 0.29762(14) 0.69972(10) 0.39646(10) 0.0298(4) Uani 1 1 d . . . . .
C8 C 0.16944(15) 0.60822(10) 0.56160(10) 0.0304(4) Uani 1 1 d . . . . .
C9 C 0.06185(16) 0.56546(12) 0.68015(11) 0.0402(5) Uani 1 1 d . . . . .
C10 C 0.0049(2) 0.53353(16) 0.74638(13) 0.0565(7) Uani 1 1 d . . . . .
H10 H 0.002592 0.482737 0.762815 0.068 Uiso 1 1 calc R U . . .
C11 C -0.0481(2) 0.57885(18) 0.78728(14) 0.0642(8) Uani 1 1 d . . . . .
H11 H -0.085578 0.558467 0.832286 0.077 Uiso 1 1 calc R U . . .
C12 C -0.04612(19) 0.65382(17) 0.76230(14) 0.0585(7) Uani 1 1 d . . . . .
H12 H -0.082928 0.683398 0.790586 0.070 Uiso 1 1 calc R U . . .
C13 C 0.00960(17) 0.68630(14) 0.69577(12) 0.0456(5) Uani 1 1 d . . . . .
H13 H 0.009594 0.737103 0.679229 0.055 Uiso 1 1 calc R U . . .
C14 C 0.06545(15) 0.64183(12) 0.65418(11) 0.0347(4) Uani 1 1 d . . . . .
C15 C 0.10927(15) 0.85137(12) 0.52761(12) 0.0375(5) Uani 1 1 d . . . . .
C16 C 0.36379(16) 0.64512(11) 0.36096(11) 0.0356(4) Uani 1 1 d . . . . .
H16 H 0.366238 0.661750 0.309154 0.043 Uiso 1 1 calc R U . . .
C17 C 0.47075(16) 0.64696(12) 0.37278(12) 0.0404(5) Uani 1 1 d . . . . .
C18 C 0.5033(2) 0.59816(17) 0.42813(16) 0.0671(8) Uani 1 1 d . . . . .
H18 H 0.459126 0.563939 0.459728 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6007(3) 0.5991(2) 0.4376(2) 0.0850(10) Uani 1 1 d . . . . .
H19 H 0.621143 0.565386 0.475422 0.102 Uiso 1 1 calc R U . . .
C20 C 0.6666(2) 0.6482(2) 0.3930(2) 0.0786(10) Uani 1 1 d . . . . .
H20 H 0.732272 0.647942 0.399423 0.094 Uiso 1 1 calc R U . . .
C21 C 0.6357(2) 0.69807(19) 0.3383(2) 0.0820(10) Uani 1 1 d . . . . .
H21 H 0.680061 0.732970 0.308102 0.098 Uiso 1 1 calc R U . . .
C22 C 0.5384(2) 0.69732(16) 0.32737(17) 0.0650(8) Uani 1 1 d . . . . .
H22 H 0.518627 0.730946 0.289193 0.078 Uiso 1 1 calc R U . . .
C23 C 0.11075(17) 0.65822(13) 0.34692(13) 0.0437(5) Uani 1 1 d . . . . .
H23 H 0.121216 0.623429 0.387517 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1427(2) 0.64390(18) 0.27949(16) 0.0665(8) Uani 1 1 d . . . . .
H24 H 0.174260 0.599419 0.275041 0.080 Uiso 1 1 calc R U . . .
C25 C 0.1281(3) 0.6946(2) 0.21964(17) 0.0941(12) Uani 1 1 d . . . . .
H25 H 0.149358 0.684525 0.174523 0.113 Uiso 1 1 calc R U . . .
C26 C 0.0821(3) 0.7605(2) 0.22591(16) 0.1014(14) Uani 1 1 d . . . . .
H26 H 0.072722 0.795214 0.184955 0.122 Uiso 1 1 calc R U . . .
C27 C 0.0495(2) 0.77553(17) 0.29310(14) 0.0669(8) Uani 1 1 d . . . . .
H27 H 0.018344 0.820252 0.297093 0.080 Uiso 1 1 calc R U . . .
C28 C -0.06243(14) 0.67077(10) 0.50704(10) 0.0302(4) Uani 1 1 d . . . . .
C29 C -0.07350(18) 0.60478(12) 0.48944(13) 0.0444(5) Uani 1 1 d . . . . .
H29 H -0.040640 0.596348 0.445452 0.053 Uiso 1 1 calc R U . . .
C30 C -0.1340(2) 0.55127(13) 0.53797(14) 0.0536(6) Uani 1 1 d . . . . .
H30 H -0.141445 0.506828 0.526213 0.064 Uiso 1 1 calc R U . . .
C31 C -0.18324(18) 0.56282(13) 0.60311(13) 0.0471(5) Uani 1 1 d . . . . .
H31 H -0.222558 0.526083 0.635552 0.057 Uiso 1 1 calc R U . . .
C32 C -0.17404(16) 0.62916(13) 0.62014(12) 0.0432(5) Uani 1 1 d . . . . .
H32 H -0.208187 0.637794 0.663729 0.052 Uiso 1 1 calc R U . . .
C33 C -0.11375(15) 0.68282(12) 0.57206(11) 0.0373(4) Uani 1 1 d . . . . .
H33 H -0.107643 0.727583 0.583589 0.045 Uiso 1 1 calc R U . . .
C34 C -0.07063(15) 0.82681(11) 0.42655(11) 0.0341(4) Uani 1 1 d . . . . .
C35 C -0.0420(2) 0.89930(12) 0.40575(14) 0.0499(6) Uani 1 1 d . . . . .
H35 H 0.023422 0.911528 0.404354 0.060 Uiso 1 1 calc R U . . .
C36 C -0.1113(2) 0.95415(14) 0.38686(16) 0.0649(8) Uani 1 1 d . . . . .
H36 H -0.091894 1.003035 0.373008 0.078 Uiso 1 1 calc R U . . .
C37 C -0.2074(2) 0.93685(16) 0.38848(15) 0.0629(8) Uani 1 1 d . . . . .
H37 H -0.253143 0.973831 0.375552 0.076 Uiso 1 1 calc R U . . .
C38 C -0.2364(2) 0.86501(18) 0.40914(15) 0.0617(7) Uani 1 1 d . . . . .
H38 H -0.302015 0.853231 0.410300 0.074 Uiso 1 1 calc R U . . .
C39 C -0.16828(17) 0.80967(14) 0.42837(13) 0.0482(6) Uani 1 1 d . . . . .
H39 H -0.188368 0.760943 0.442516 0.058 Uiso 1 1 calc R U . . .
C40 C 0.28154(17) 0.82617(12) 0.64259(11) 0.0382(5) Uani 1 1 d . . . . .
C41 C 0.1852(2) 0.82891(19) 0.67957(15) 0.0683(8) Uani 1 1 d . . . . .
H41 H 0.132954 0.816442 0.660749 0.082 Uiso 1 1 calc R U . . .
C42 C 0.1647(3) 0.8500(2) 0.74451(17) 0.0851(11) Uani 1 1 d . . . . .
H42 H 0.099020 0.851160 0.769015 0.102 Uiso 1 1 calc R U . . .
C43 C 0.2406(3) 0.86896(17) 0.77266(15) 0.0699(8) Uani 1 1 d . . . . .
H43 H 0.227123 0.882661 0.816439 0.084 Uiso 1 1 calc R U . . .
C44 C 0.3350(3) 0.86759(17) 0.73632(15) 0.0701(9) Uani 1 1 d . . . . .
H44 H 0.386613 0.881163 0.755069 0.084 Uiso 1 1 calc R U . . .
C45 C 0.3570(2) 0.84637(16) 0.67142(14) 0.0591(7) Uani 1 1 d . . . . .
H45 H 0.422910 0.845756 0.647254 0.071 Uiso 1 1 calc R U . . .
C46 C 0.40863(16) 0.71494(11) 0.57891(12) 0.0383(5) Uani 1 1 d . . . . .
C47 C 0.50935(19) 0.72986(15) 0.56718(17) 0.0609(7) Uani 1 1 d . . . . .
H47 H 0.532397 0.776978 0.544766 0.073 Uiso 1 1 calc R U . . .
C48 C 0.5759(2) 0.67435(18) 0.58892(19) 0.0743(9) Uani 1 1 d . . . . .
H48 H 0.643542 0.684533 0.581213 0.089 Uiso 1 1 calc R U . . .
C49 C 0.5429(2) 0.60484(16) 0.62157(16) 0.0666(8) Uani 1 1 d . . . . .
H49 H 0.587988 0.567672 0.635301 0.080 Uiso 1 1 calc R U . . .
C50 C 0.4435(2) 0.59024(15) 0.63391(15) 0.0604(7) Uani 1 1 d . . . . .
H50 H 0.421025 0.543011 0.656425 0.072 Uiso 1 1 calc R U . . .
C51 C 0.37564(19) 0.64511(13) 0.61325(13) 0.0484(6) Uani 1 1 d . . . . .
H51 H 0.307885 0.634766 0.622557 0.058 Uiso 1 1 calc R U . . .
C52 C 0.39306(15) 0.86807(12) 0.48716(12) 0.0384(5) Uani 1 1 d . . . . .
C53 C 0.45702(17) 0.85107(15) 0.42841(13) 0.0498(6) Uani 1 1 d . . . . .
H53 H 0.466442 0.802382 0.424909 0.060 Uiso 1 1 calc R U . . .
C54 C 0.5070(2) 0.9063(2) 0.37489(15) 0.0682(8) Uani 1 1 d . . . . .
H54 H 0.549923 0.894774 0.335492 0.082 Uiso 1 1 calc R U . . .
C55 C 0.4930(3) 0.9779(2) 0.38013(18) 0.0806(11) Uani 1 1 d . . . . .
H55 H 0.526929 1.015002 0.344331 0.097 Uiso 1 1 calc R U . . .
C56 C 0.4296(3) 0.99530(16) 0.43748(19) 0.0764(10) Uani 1 1 d . . . . .
H56 H 0.420641 1.044168 0.440442 0.092 Uiso 1 1 calc R U . . .
C57 C 0.3782(2) 0.94068(13) 0.49159(15) 0.0537(6) Uani 1 1 d . . . . .
H57 H 0.334392 0.952812 0.530300 0.064 Uiso 1 1 calc R U . . .
C58 C 0.06325(16) 0.72421(12) 0.35410(11) 0.0367(4) 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
Ru1A C15A 1.851(2) . ?
Ru1A C1A 2.0619(18) . ?
Ru1A N3A 2.0812(15) . ?
Ru1A N1A 2.1709(16) . ?
Ru1A As1A 2.4695(3) . ?
Ru1A As2A 2.4797(3) . ?
As1A C23A 1.941(2) . ?
As1A C35A 1.949(2) . ?
As1A C29A 1.952(2) . ?
As2A C47A 1.954(2) . ?
As2A C41A 1.956(2) . ?
As2A C58A 1.957(2) . ?
S1A C9A 1.743(2) . ?
S1A C8A 1.749(2) . ?
O1A C15A 1.152(2) . ?
O2A C16A 1.380(3) . ?
O2A H2AA 0.8200 . ?
O12B C16A 1.334(6) . ?
O12B H12B 0.8200 . ?
N1A C8A 1.341(3) . ?
N1A C14A 1.391(3) . ?
N2A C8A 1.320(3) . ?
N2A N3A 1.391(2) . ?
N3A C7A 1.304(2) . ?
C1A C2A 1.400(3) . ?
C1A C6A 1.426(3) . ?
C2A C3A 1.388(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.373(3) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.381(3) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.401(3) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.466(3) . ?
C7A C16A 1.518(3) . ?
C9A C10A 1.382(3) . ?
C9A C14A 1.401(3) . ?
C10A C11A 1.370(4) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.381(4) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.388(3) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.387(3) . ?
C13A H13A 0.9300 . ?
C16A C17A 1.514(3) . ?
C16A H16B 0.9800 . ?
C16A H16A 0.9800 . ?
C17A C22A 1.366(4) . ?
C17A C18A 1.377(3) . ?
C18A C19A 1.392(5) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.351(6) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.350(5) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.387(4) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.372(3) . ?
C23A C28A 1.380(3) . ?
C24A C25A 1.397(4) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.364(5) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.351(5) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.379(3) . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
C29A C34A 1.378(3) . ?
C29A C30A 1.381(3) . ?
C30A C31A 1.387(4) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.367(4) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.366(4) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.391(3) . ?
C33A H33A 0.9300 . ?
C34A H34A 0.9300 . ?
C35A C40A 1.349(3) . ?
C35A C36A 1.396(4) . ?
C36A C37A 1.389(4) . ?
C36A H36A 0.9300 . ?
C37A C38A 1.387(5) . ?
C37A H37A 0.9300 . ?
C38A C39A 1.320(4) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.395(4) . ?
C39A H39A 0.9300 . ?
C40A H40A 0.9300 . ?
C41A C46A 1.370(4) . ?
C41A C42A 1.378(4) . ?
C42A C43A 1.398(4) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.364(5) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.341(5) . ?
C44A H44A 0.9300 . ?
C45A C46A 1.389(4) . ?
C45A H45A 0.9300 . ?
C46A H46A 0.9300 . ?
C47A C52A 1.371(3) . ?
C47A C48A 1.395(3) . ?
C48A C49A 1.380(4) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.365(4) . ?
C49A H49A 0.9300 . ?
C50A C51A 1.367(4) . ?
C50A H50A 0.9300 . ?
C51A C52A 1.387(3) . ?
C51A H51A 0.9300 . ?
C52A H52A 0.9300 . ?
C53A C58A 1.371(4) . ?
C53A C54A 1.412(4) . ?
C53A H53A 0.9300 . ?
C54A C55A 1.350(5) . ?
C54A H54A 0.9300 . ?
C55A C56A 1.352(5) . ?
C55A H55A 0.9300 . ?
C56A C57A 1.381(4) . ?
C56A H56A 0.9300 . ?
C57A C58A 1.377(4) . ?
C57A H57A 0.9300 . ?
Ru2 C15 1.842(2) . ?
Ru2 C1 2.0579(19) . ?
Ru2 N3 2.0769(15) . ?
Ru2 N1 2.2126(16) . ?
Ru2 As2 2.4691(3) . ?
Ru2 As1 2.4702(2) . ?
As1 C28 1.9417(19) . ?
As1 C34 1.946(2) . ?
As1 C58 1.947(2) . ?
As2 C52 1.938(2) . ?
As2 C46 1.948(2) . ?
As2 C40 1.958(2) . ?
S1 C9 1.741(2) . ?
S1 C8 1.7536(19) . ?
O1 C15 1.154(3) . ?
O2 C16 1.416(2) . ?
O2 H2 0.8200 . ?
N1 C8 1.336(2) . ?
N1 C14 1.392(2) . ?
N2 C8 1.327(2) . ?
N2 N3 1.392(2) . ?
N3 C7 1.306(2) . ?
C1 C2 1.399(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.388(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.373(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.467(3) . ?
C7 C16 1.522(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9300 . ?
C16 C17 1.529(3) . ?
C16 H16 0.9800 . ?
C17 C18 1.371(4) . ?
C17 C22 1.382(3) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.349(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.385(3) . ?
C23 C58 1.386(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C27 C58 1.381(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(3) . ?
C28 C33 1.383(3) . ?
C29 C30 1.386(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.378(3) . ?
C34 C39 1.382(3) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.363(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.373(3) . ?
C40 C45 1.379(3) . ?
C41 C42 1.386(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.368(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.343(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.378(3) . ?
C46 C47 1.383(3) . ?
C47 C48 1.388(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.367(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.363(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.387(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.383(3) . ?
C52 C53 1.385(3) . ?
C53 C54 1.384(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.364(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.390(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15A Ru1A C1A 98.88(8) . . ?
C15A Ru1A N3A 176.30(8) . . ?
C1A Ru1A N3A 78.41(7) . . ?
C15A Ru1A N1A 107.49(8) . . ?
C1A Ru1A N1A 153.62(7) . . ?
N3A Ru1A N1A 75.21(6) . . ?
C15A Ru1A As1A 88.89(6) . . ?
C1A Ru1A As1A 86.34(5) . . ?
N3A Ru1A As1A 88.43(4) . . ?
N1A Ru1A As1A 93.09(5) . . ?
C15A Ru1A As2A 88.83(6) . . ?
C1A Ru1A As2A 93.84(5) . . ?
N3A Ru1A As2A 93.84(4) . . ?
N1A Ru1A As2A 87.76(5) . . ?
As1A Ru1A As2A 177.715(9) . . ?
C23A As1A C35A 103.57(9) . . ?
C23A As1A C29A 99.57(9) . . ?
C35A As1A C29A 99.99(9) . . ?
C23A As1A Ru1A 114.87(6) . . ?
C35A As1A Ru1A 118.21(6) . . ?
C29A As1A Ru1A 117.79(6) . . ?
C47A As2A C41A 97.92(9) . . ?
C47A As2A C58A 96.66(9) . . ?
C41A As2A C58A 107.71(10) . . ?
C47A As2A Ru1A 126.26(6) . . ?
C41A As2A Ru1A 114.97(7) . . ?
C58A As2A Ru1A 110.78(6) . . ?
C9A S1A C8A 89.94(10) . . ?
C16A O2A H2AA 109.5 . . ?
C16A O12B H12B 109.5 . . ?
C8A N1A C14A 111.80(17) . . ?
C8A N1A Ru1A 109.05(13) . . ?
C14A N1A Ru1A 138.97(14) . . ?
C8A N2A N3A 108.99(16) . . ?
C7A N3A N2A 121.54(16) . . ?
C7A N3A Ru1A 118.76(13) . . ?
N2A N3A Ru1A 119.49(12) . . ?
C2A C1A C6A 116.47(17) . . ?
C2A C1A Ru1A 131.04(14) . . ?
C6A C1A Ru1A 112.48(13) . . ?
C3A C2A C1A 121.84(19) . . ?
C3A C2A H2A 119.1 . . ?
C1A C2A H2A 119.1 . . ?
C4A C3A C2A 120.8(2) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C5A 119.64(19) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A C6A 120.47(19) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A C1A 120.71(18) . . ?
C5A C6A C7A 122.52(17) . . ?
C1A C6A C7A 116.73(16) . . ?
N3A C7A C6A 113.04(16) . . ?
N3A C7A C16A 124.65(18) . . ?
C6A C7A C16A 122.30(17) . . ?
N2A C8A N1A 127.23(18) . . ?
N2A C8A S1A 118.99(15) . . ?
N1A C8A S1A 113.78(15) . . ?
C10A C9A C14A 121.1(2) . . ?
C10A C9A S1A 128.9(2) . . ?
C14A C9A S1A 110.01(16) . . ?
C11A C10A C9A 118.9(2) . . ?
C11A C10A H10A 120.6 . . ?
C9A C10A H10A 120.6 . . ?
C10A C11A C12A 120.8(2) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A C13A 120.9(2) . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A H12A 119.5 . . ?
C14A C13A C12A 118.9(2) . . ?
C14A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
C13A C14A N1A 126.18(19) . . ?
C13A C14A C9A 119.4(2) . . ?
N1A C14A C9A 114.40(19) . . ?
O1A C15A Ru1A 178.18(19) . . ?
O12B C16A C17A 107.4(3) . . ?
O2A C16A C17A 113.2(2) . . ?
O12B C16A C7A 115.6(3) . . ?
O2A C16A C7A 117.2(2) . . ?
C17A C16A C7A 112.93(18) . . ?
O12B C16A H16B 106.8 . . ?
C17A C16A H16B 106.8 . . ?
C7A C16A H16B 106.8 . . ?
O2A C16A H16A 103.9 . . ?
C17A C16A H16A 103.9 . . ?
C7A C16A H16A 103.9 . . ?
C22A C17A C18A 117.8(3) . . ?
C22A C17A C16A 121.7(2) . . ?
C18A C17A C16A 120.5(3) . . ?
C17A C18A C19A 120.7(3) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A H18A 119.7 . . ?
C20A C19A C18A 120.1(3) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C21A C20A C19A 120.1(3) . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C22A 120.2(4) . . ?
C20A C21A H21A 119.9 . . ?
C22A C21A H21A 119.9 . . ?
C17A C22A C21A 121.2(3) . . ?
C17A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C24A C23A C28A 119.2(2) . . ?
C24A C23A As1A 123.03(18) . . ?
C28A C23A As1A 117.71(17) . . ?
C23A C24A C25A 119.4(3) . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A H24A 120.3 . . ?
C26A C25A C24A 120.4(3) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C27A C26A C25A 120.0(3) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.4(3) . . ?
C26A C27A H27A 119.8 . . ?
C28A C27A H27A 119.8 . . ?
C27A C28A C23A 120.4(3) . . ?
C27A C28A H28A 119.8 . . ?
C23A C28A H28A 119.8 . . ?
C34A C29A C30A 119.0(2) . . ?
C34A C29A As1A 119.74(16) . . ?
C30A C29A As1A 121.25(17) . . ?
C29A C30A C31A 119.9(2) . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A C30A 120.5(3) . . ?
C32A C31A H31A 119.7 . . ?
C30A C31A H31A 119.7 . . ?
C33A C32A C31A 120.1(2) . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 119.8(2) . . ?
C32A C33A H33A 120.1 . . ?
C34A C33A H33A 120.1 . . ?
C29A C34A C33A 120.6(2) . . ?
C29A C34A H34A 119.7 . . ?
C33A C34A H34A 119.7 . . ?
C40A C35A C36A 118.6(2) . . ?
C40A C35A As1A 121.19(17) . . ?
C36A C35A As1A 120.08(18) . . ?
C37A C36A C35A 119.8(3) . . ?
C37A C36A H36A 120.1 . . ?
C35A C36A H36A 120.1 . . ?
C38A C37A C36A 119.7(3) . . ?
C38A C37A H37A 120.2 . . ?
C36A C37A H37A 120.2 . . ?
C39A C38A C37A 119.9(3) . . ?
C39A C38A H38A 120.1 . . ?
C37A C38A H38A 120.1 . . ?
C38A C39A C40A 121.1(3) . . ?
C38A C39A H39A 119.4 . . ?
C40A C39A H39A 119.4 . . ?
C35A C40A C39A 120.9(3) . . ?
C35A C40A H40A 119.6 . . ?
C39A C40A H40A 119.6 . . ?
C46A C41A C42A 118.6(2) . . ?
C46A C41A As2A 117.9(2) . . ?
C42A C41A As2A 123.2(2) . . ?
C41A C42A C43A 120.2(3) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A H42A 119.9 . . ?
C44A C43A C42A 119.7(3) . . ?
C44A C43A H43A 120.1 . . ?
C42A C43A H43A 120.1 . . ?
C45A C44A C43A 120.2(3) . . ?
C45A C44A H44A 119.9 . . ?
C43A C44A H44A 119.9 . . ?
C44A C45A C46A 120.7(4) . . ?
C44A C45A H45A 119.7 . . ?
C46A C45A H45A 119.7 . . ?
C41A C46A C45A 120.4(3) . . ?
C41A C46A H46A 119.8 . . ?
C45A C46A H46A 119.8 . . ?
C52A C47A C48A 118.8(2) . . ?
C52A C47A As2A 124.31(16) . . ?
C48A C47A As2A 116.94(17) . . ?
C49A C48A C47A 120.6(2) . . ?
C49A C48A H48A 119.7 . . ?
C47A C48A H48A 119.7 . . ?
C50A C49A C48A 119.8(2) . . ?
C50A C49A H49A 120.1 . . ?
C48A C49A H49A 120.1 . . ?
C49A C50A C51A 120.1(2) . . ?
C49A C50A H50A 119.9 . . ?
C51A C50A H50A 119.9 . . ?
C50A C51A C52A 120.6(2) . . ?
C50A C51A H51A 119.7 . . ?
C52A C51A H51A 119.7 . . ?
C47A C52A C51A 120.0(2) . . ?
C47A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C58A C53A C54A 119.0(3) . . ?
C58A C53A H53A 120.5 . . ?
C54A C53A H53A 120.5 . . ?
C55A C54A C53A 121.2(3) . . ?
C55A C54A H54A 119.4 . . ?
C53A C54A H54A 119.4 . . ?
C54A C55A C56A 119.9(3) . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A C57A 119.8(3) . . ?
C55A C56A H56A 120.1 . . ?
C57A C56A H56A 120.1 . . ?
C58A C57A C56A 121.6(3) . . ?
C58A C57A H57A 119.2 . . ?
C56A C57A H57A 119.2 . . ?
C53A C58A C57A 118.5(2) . . ?
C53A C58A As2A 126.2(2) . . ?
C57A C58A As2A 115.18(18) . . ?
C15 Ru2 C1 92.16(9) . . ?
C15 Ru2 N3 170.55(8) . . ?
C1 Ru2 N3 78.41(7) . . ?
C15 Ru2 N1 114.58(8) . . ?
C1 Ru2 N1 153.18(7) . . ?
N3 Ru2 N1 74.86(6) . . ?
C15 Ru2 As2 87.02(7) . . ?
C1 Ru2 As2 89.64(5) . . ?
N3 Ru2 As2 92.31(4) . . ?
N1 Ru2 As2 93.59(4) . . ?
C15 Ru2 As1 92.10(7) . . ?
C1 Ru2 As1 87.33(5) . . ?
N3 Ru2 As1 88.05(4) . . ?
N1 Ru2 As1 89.57(4) . . ?
As2 Ru2 As1 176.811(10) . . ?
C28 As1 C34 100.17(8) . . ?
C28 As1 C58 105.69(8) . . ?
C34 As1 C58 99.81(9) . . ?
C28 As1 Ru2 112.73(6) . . ?
C34 As1 Ru2 120.61(6) . . ?
C58 As1 Ru2 115.60(6) . . ?
C52 As2 C46 102.18(9) . . ?
C52 As2 C40 103.12(9) . . ?
C46 As2 C40 99.10(9) . . ?
C52 As2 Ru2 110.82(6) . . ?
C46 As2 Ru2 121.65(6) . . ?
C40 As2 Ru2 117.42(7) . . ?
C9 S1 C8 89.56(10) . . ?
C16 O2 H2 109.5 . . ?
C8 N1 C14 111.46(16) . . ?
C8 N1 Ru2 108.35(12) . . ?
C14 N1 Ru2 140.04(13) . . ?
C8 N2 N3 109.27(15) . . ?
C7 N3 N2 121.08(16) . . ?
C7 N3 Ru2 118.83(13) . . ?
N2 N3 Ru2 120.06(11) . . ?
C2 C1 C6 116.95(18) . . ?
C2 C1 Ru2 130.00(15) . . ?
C6 C1 Ru2 113.05(13) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2B 119.3 . . ?
C1 C2 H2B 119.3 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.55(18) . . ?
C5 C6 C7 122.99(18) . . ?
C1 C6 C7 116.43(17) . . ?
N3 C7 C6 113.07(16) . . ?
N3 C7 C16 124.42(17) . . ?
C6 C7 C16 122.49(17) . . ?
N2 C8 N1 127.29(17) . . ?
N2 C8 S1 118.41(14) . . ?
N1 C8 S1 114.29(14) . . ?
C10 C9 C14 121.6(2) . . ?
C10 C9 S1 128.2(2) . . ?
C14 C9 S1 110.19(15) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.0(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 N1 126.6(2) . . ?
C13 C14 C9 118.9(2) . . ?
N1 C14 C9 114.49(18) . . ?
O1 C15 Ru2 172.4(2) . . ?
O2 C16 C7 113.73(16) . . ?
O2 C16 C17 111.62(18) . . ?
C7 C16 C17 110.60(16) . . ?
O2 C16 H16 106.8 . . ?
C7 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
C18 C17 C22 117.8(2) . . ?
C18 C17 C16 121.2(2) . . ?
C22 C17 C16 121.0(2) . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.5(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C58 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C58 C23 H23 119.9 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C58 C27 C26 120.1(3) . . ?
C58 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C33 119.37(19) . . ?
C29 C28 As1 124.22(15) . . ?
C33 C28 As1 116.36(14) . . ?
C28 C29 C30 119.4(2) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.85(19) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C35 C34 C39 119.3(2) . . ?
C35 C34 As1 120.90(17) . . ?
C39 C34 As1 119.74(16) . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.2(2) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C45 117.9(2) . . ?
C41 C40 As2 120.70(17) . . ?
C45 C40 As2 121.36(18) . . ?
C40 C41 C42 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C40 C45 C44 120.2(3) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C51 C46 C47 119.3(2) . . ?
C51 C46 As2 118.65(17) . . ?
C47 C46 As2 121.98(17) . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 119.7(2) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 120.7(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 120.0(2) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C57 C52 C53 119.6(2) . . ?
C57 C52 As2 120.88(19) . . ?
C53 C52 As2 118.75(17) . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C56 119.2(3) . . ?
C52 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C27 C58 C23 119.0(2) . . ?
C27 C58 As1 119.93(18) . . ?
C23 C58 As1 120.85(17) . . ?

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
C8A N2A N3A C7A -173.53(19) . . . . ?
C8A N2A N3A Ru1A 1.2(2) . . . . ?
C6A C1A C2A C3A 2.6(3) . . . . ?
Ru1A C1A C2A C3A -176.23(17) . . . . ?
C1A C2A C3A C4A -0.1(4) . . . . ?
C2A C3A C4A C5A -1.9(4) . . . . ?
C3A C4A C5A C6A 1.3(3) . . . . ?
C4A C5A C6A C1A 1.4(3) . . . . ?
C4A C5A C6A C7A -176.57(19) . . . . ?
C2A C1A C6A C5A -3.2(3) . . . . ?
Ru1A C1A C6A C5A 175.84(15) . . . . ?
C2A C1A C6A C7A 174.82(17) . . . . ?
Ru1A C1A C6A C7A -6.1(2) . . . . ?
N2A N3A C7A C6A 179.93(16) . . . . ?
Ru1A N3A C7A C6A 5.2(2) . . . . ?
N2A N3A C7A C16A 1.5(3) . . . . ?
Ru1A N3A C7A C16A -173.28(16) . . . . ?
C5A C6A C7A N3A 178.80(18) . . . . ?
C1A C6A C7A N3A 0.8(2) . . . . ?
C5A C6A C7A C16A -2.7(3) . . . . ?
C1A C6A C7A C16A 179.26(18) . . . . ?
N3A N2A C8A N1A 0.1(3) . . . . ?
N3A N2A C8A S1A 179.97(14) . . . . ?
C14A N1A C8A N2A -177.3(2) . . . . ?
Ru1A N1A C8A N2A -1.2(3) . . . . ?
C14A N1A C8A S1A 2.8(2) . . . . ?
Ru1A N1A C8A S1A 178.92(10) . . . . ?
C9A S1A C8A N2A 178.1(2) . . . . ?
C9A S1A C8A N1A -2.02(18) . . . . ?
C8A S1A C9A C10A -178.5(3) . . . . ?
C8A S1A C9A C14A 0.62(19) . . . . ?
C14A C9A C10A C11A 0.0(4) . . . . ?
S1A C9A C10A C11A 179.0(2) . . . . ?
C9A C10A C11A C12A -1.5(5) . . . . ?
C10A C11A C12A C13A 1.1(5) . . . . ?
C11A C12A C13A C14A 0.9(4) . . . . ?
C12A C13A C14A N1A 179.8(2) . . . . ?
C12A C13A C14A C9A -2.4(4) . . . . ?
C8A N1A C14A C13A 175.5(2) . . . . ?
Ru1A N1A C14A C13A 1.2(4) . . . . ?
C8A N1A C14A C9A -2.4(3) . . . . ?
Ru1A N1A C14A C9A -176.72(17) . . . . ?
C10A C9A C14A C13A 2.0(4) . . . . ?
S1A C9A C14A C13A -177.21(18) . . . . ?
C10A C9A C14A N1A -180.0(2) . . . . ?
S1A C9A C14A N1A 0.8(3) . . . . ?
N3A C7A C16A O12B 116.5(3) . . . . ?
C6A C7A C16A O12B -61.9(4) . . . . ?
N3A C7A C16A O2A 14.9(4) . . . . ?
C6A C7A C16A O2A -163.4(2) . . . . ?
N3A C7A C16A C17A -119.4(2) . . . . ?
C6A C7A C16A C17A 62.3(3) . . . . ?
O12B C16A C17A C22A 169.2(3) . . . . ?
O2A C16A C17A C22A -95.5(3) . . . . ?
C7A C16A C17A C22A 40.6(3) . . . . ?
O12B C16A C17A C18A -10.8(4) . . . . ?
O2A C16A C17A C18A 84.5(3) . . . . ?
C7A C16A C17A C18A -139.3(2) . . . . ?
C22A C17A C18A C19A -1.0(4) . . . . ?
C16A C17A C18A C19A 179.0(3) . . . . ?
C17A C18A C19A C20A 0.6(5) . . . . ?
C18A C19A C20A C21A 0.2(5) . . . . ?
C19A C20A C21A C22A -0.5(5) . . . . ?
C18A C17A C22A C21A 0.7(4) . . . . ?
C16A C17A C22A C21A -179.2(3) . . . . ?
C20A C21A C22A C17A 0.0(5) . . . . ?
C28A C23A C24A C25A 2.3(4) . . . . ?
As1A C23A C24A C25A 180.0(3) . . . . ?
C23A C24A C25A C26A -0.1(6) . . . . ?
C24A C25A C26A C27A -1.5(6) . . . . ?
C25A C26A C27A C28A 0.9(5) . . . . ?
C26A C27A C28A C23A 1.3(4) . . . . ?
C24A C23A C28A C27A -2.9(4) . . . . ?
As1A C23A C28A C27A 179.3(2) . . . . ?
C34A C29A C30A C31A -1.6(4) . . . . ?
As1A C29A C30A C31A 178.2(2) . . . . ?
C29A C30A C31A C32A 0.1(4) . . . . ?
C30A C31A C32A C33A 1.3(5) . . . . ?
C31A C32A C33A C34A -1.1(4) . . . . ?
C30A C29A C34A C33A 1.7(3) . . . . ?
As1A C29A C34A C33A -178.11(17) . . . . ?
C32A C33A C34A C29A -0.4(4) . . . . ?
C40A C35A C36A C37A 2.3(5) . . . . ?
As1A C35A C36A C37A 178.0(3) . . . . ?
C35A C36A C37A C38A -0.6(6) . . . . ?
C36A C37A C38A C39A -2.2(6) . . . . ?
C37A C38A C39A C40A 3.2(6) . . . . ?
C36A C35A C40A C39A -1.3(4) . . . . ?
As1A C35A C40A C39A -177.0(2) . . . . ?
C38A C39A C40A C35A -1.4(5) . . . . ?
C46A C41A C42A C43A 3.4(5) . . . . ?
As2A C41A C42A C43A 176.9(3) . . . . ?
C41A C42A C43A C44A -0.6(6) . . . . ?
C42A C43A C44A C45A -3.1(7) . . . . ?
C43A C44A C45A C46A 3.8(7) . . . . ?
C42A C41A C46A C45A -2.8(5) . . . . ?
As2A C41A C46A C45A -176.6(3) . . . . ?
C44A C45A C46A C41A -0.9(7) . . . . ?
C52A C47A C48A C49A -2.7(4) . . . . ?
As2A C47A C48A C49A 177.0(2) . . . . ?
C47A C48A C49A C50A 0.7(4) . . . . ?
C48A C49A C50A C51A 1.5(5) . . . . ?
C49A C50A C51A C52A -1.7(5) . . . . ?
C48A C47A C52A C51A 2.4(4) . . . . ?
As2A C47A C52A C51A -177.2(2) . . . . ?
C50A C51A C52A C47A -0.2(4) . . . . ?
C58A C53A C54A C55A -0.9(6) . . . . ?
C53A C54A C55A C56A -0.1(6) . . . . ?
C54A C55A C56A C57A 0.5(5) . . . . ?
C55A C56A C57A C58A 0.1(5) . . . . ?
C54A C53A C58A C57A 1.5(5) . . . . ?
C54A C53A C58A As2A -175.1(2) . . . . ?
C56A C57A C58A C53A -1.1(4) . . . . ?
C56A C57A C58A As2A 175.9(2) . . . . ?
C8 N2 N3 C7 -176.51(17) . . . . ?
C8 N2 N3 Ru2 1.4(2) . . . . ?
C6 C1 C2 C3 2.5(3) . . . . ?
Ru2 C1 C2 C3 -176.82(16) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 4.7(3) . . . . ?
C4 C5 C6 C7 -177.3(2) . . . . ?
C2 C1 C6 C5 -5.9(3) . . . . ?
Ru2 C1 C6 C5 173.58(16) . . . . ?
C2 C1 C6 C7 176.03(17) . . . . ?
Ru2 C1 C6 C7 -4.5(2) . . . . ?
N2 N3 C7 C6 174.53(16) . . . . ?
Ru2 N3 C7 C6 -3.5(2) . . . . ?
N2 N3 C7 C16 -7.1(3) . . . . ?
Ru2 N3 C7 C16 174.89(14) . . . . ?
C5 C6 C7 N3 -172.83(19) . . . . ?
C1 C6 C7 N3 5.2(3) . . . . ?
C5 C6 C7 C16 8.8(3) . . . . ?
C1 C6 C7 C16 -173.14(18) . . . . ?
N3 N2 C8 N1 -4.4(3) . . . . ?
N3 N2 C8 S1 176.66(13) . . . . ?
C14 N1 C8 N2 -178.67(19) . . . . ?
Ru2 N1 C8 N2 4.9(2) . . . . ?
C14 N1 C8 S1 0.3(2) . . . . ?
Ru2 N1 C8 S1 -176.19(9) . . . . ?
C9 S1 C8 N2 179.35(17) . . . . ?
C9 S1 C8 N1 0.32(16) . . . . ?
C8 S1 C9 C10 -179.6(2) . . . . ?
C8 S1 C9 C14 -0.80(16) . . . . ?
C14 C9 C10 C11 -0.7(4) . . . . ?
S1 C9 C10 C11 178.0(2) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 N1 -179.4(2) . . . . ?
C12 C13 C14 C9 1.4(3) . . . . ?
C8 N1 C14 C13 179.9(2) . . . . ?
Ru2 N1 C14 C13 -5.4(3) . . . . ?
C8 N1 C14 C9 -0.9(2) . . . . ?
Ru2 N1 C14 C9 173.84(15) . . . . ?
C10 C9 C14 C13 -0.7(3) . . . . ?
S1 C9 C14 C13 -179.59(17) . . . . ?
C10 C9 C14 N1 -180.0(2) . . . . ?
S1 C9 C14 N1 1.1(2) . . . . ?
N3 C7 C16 O2 32.2(3) . . . . ?
C6 C7 C16 O2 -149.59(19) . . . . ?
N3 C7 C16 C17 -94.3(2) . . . . ?
C6 C7 C16 C17 83.9(2) . . . . ?
O2 C16 C17 C18 -32.4(3) . . . . ?
C7 C16 C17 C18 95.3(3) . . . . ?
O2 C16 C17 C22 146.7(2) . . . . ?
C7 C16 C17 C22 -85.6(3) . . . . ?
C22 C17 C18 C19 -0.5(4) . . . . ?
C16 C17 C18 C19 178.6(3) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 -1.8(5) . . . . ?
C18 C17 C22 C21 -0.3(4) . . . . ?
C16 C17 C22 C21 -179.5(3) . . . . ?
C20 C21 C22 C17 1.5(5) . . . . ?
C58 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C26 C27 C58 0.0(6) . . . . ?
C33 C28 C29 C30 -1.5(3) . . . . ?
As1 C28 C29 C30 175.82(19) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C31 C32 C33 C28 -0.1(3) . . . . ?
C29 C28 C33 C32 1.4(3) . . . . ?
As1 C28 C33 C32 -176.04(17) . . . . ?
C39 C34 C35 C36 -0.1(4) . . . . ?
As1 C34 C35 C36 176.2(2) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C35 C34 C39 C38 0.3(4) . . . . ?
As1 C34 C39 C38 -176.08(19) . . . . ?
C37 C38 C39 C34 -0.2(4) . . . . ?
C45 C40 C41 C42 -1.2(5) . . . . ?
As2 C40 C41 C42 176.6(3) . . . . ?
C40 C41 C42 C43 0.5(6) . . . . ?
C41 C42 C43 C44 0.6(6) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C41 C40 C45 C44 0.9(4) . . . . ?
As2 C40 C45 C44 -176.9(2) . . . . ?
C43 C44 C45 C40 0.1(5) . . . . ?
C51 C46 C47 C48 1.1(4) . . . . ?
As2 C46 C47 C48 177.2(2) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
C47 C48 C49 C50 -1.1(5) . . . . ?
C48 C49 C50 C51 0.4(5) . . . . ?
C47 C46 C51 C50 -1.7(4) . . . . ?
As2 C46 C51 C50 -178.00(19) . . . . ?
C49 C50 C51 C46 1.0(4) . . . . ?
C57 C52 C53 C54 0.9(3) . . . . ?
As2 C52 C53 C54 171.29(18) . . . . ?
C52 C53 C54 C55 0.0(4) . . . . ?
C53 C54 C55 C56 -0.5(4) . . . . ?
C54 C55 C56 C57 0.1(5) . . . . ?
C53 C52 C57 C56 -1.3(4) . . . . ?
As2 C52 C57 C56 -171.5(2) . . . . ?
C55 C56 C57 C52 0.8(4) . . . . ?
C26 C27 C58 C23 0.6(5) . . . . ?
C26 C27 C58 As1 175.5(3) . . . . ?
C24 C23 C58 C27 -0.8(4) . . . . ?
C24 C23 C58 As1 -175.6(2) . . . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.054

