# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_THDR04
_database_code_depnum_ccdc_archive 'CCDC 2351315'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;

_audit_creation_date             2024-04-17T17:45:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C66 H72 N6 Ru S6, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C66 H72 F12 N6 P2 Ru S6 [+ solvent]'
_chemical_formula_weight         1532.66

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.862(2)
_cell_length_b                   14.7053(14)
_cell_length_c                   19.5009(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.402(4)
_cell_angle_gamma                90
_cell_volume                     7416.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1927
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      20.02
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.966

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_number            99455
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             14061
_reflns_number_gt                8603
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²+4.4921P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14061
_refine_ls_number_parameters     940
_refine_ls_number_restraints     2862
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1813
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.74975(2) 0.21704(3) 0.01284(2) 0.02337(13) Uani 1 1 d . . . . .
S1 S 0.83468(5) 0.23723(9) -0.02823(7) 0.0296(3) Uani 1 1 d . . . . .
S2 S 0.80485(5) 0.22900(10) 0.10862(7) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.85462(19) 0.2418(3) 0.0542(3) 0.0269(12) Uani 1 1 d . . . . .
C2 C 0.9074(2) 0.2523(4) 0.0763(3) 0.0327(13) Uani 1 1 d . . . . .
N1 N 0.95037(16) 0.2202(3) 0.0458(2) 0.0367(11) Uani 1 1 d . . . . .
N2 N 0.92381(16) 0.2960(3) 0.1337(2) 0.0365(11) Uani 1 1 d . . . . .
C3 C 0.9934(2) 0.2415(4) 0.0846(3) 0.0460(16) Uani 1 1 d . . . . .
H3 H 1.028118 0.224993 0.075017 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9769(2) 0.2902(4) 0.1390(3) 0.0462(16) Uani 1 1 d . . . . .
H4 H 0.997946 0.315694 0.17422 0.055 Uiso 1 1 calc R U . . .
C5 C 0.95330(19) 0.1645(4) -0.0159(3) 0.0405(15) Uani 1 1 d . . . . .
C6 C 0.9739(2) 0.2047(4) -0.0750(3) 0.0400(15) Uani 1 1 d . . . . .
C7 C 0.9818(2) 0.1491(5) -0.1318(3) 0.0471(16) Uani 1 1 d . . . . .
H7 H 0.997271 0.174267 -0.171567 0.056 Uiso 1 1 calc R U . . .
C8 C 0.9680(2) 0.0588(5) -0.1318(3) 0.0535(18) Uani 1 1 d . . . . .
C9 C 0.9456(2) 0.0227(4) -0.0734(4) 0.0536(18) Uani 1 1 d . . . . .
H9 H 0.934894 -0.039103 -0.073935 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9381(2) 0.0738(4) -0.0134(3) 0.0439(16) Uani 1 1 d . . . . .
C11 C 0.9859(2) 0.3045(4) -0.0783(3) 0.0467(16) Uani 1 1 d . . . . .
H11A H 0.953852 0.339482 -0.073697 0.07 Uiso 1 1 calc R U . . .
H11B H 1.001987 0.31861 -0.122361 0.07 Uiso 1 1 calc R U . . .
H11C H 1.009719 0.320612 -0.040882 0.07 Uiso 1 1 calc R U . . .
C12 C 0.9770(3) -0.0012(5) -0.1928(4) 0.072(2) Uani 1 1 d . . . . .
H12A H 0.947946 0.004573 -0.22496 0.109 Uiso 1 1 calc R U . . .
H12B H 0.979983 -0.064557 -0.17763 0.109 Uiso 1 1 calc R U . . .
H12C H 1.009043 0.017154 -0.215474 0.109 Uiso 1 1 calc R U . . .
C13 C 0.9147(2) 0.0327(4) 0.0497(4) 0.0554(18) Uani 1 1 d . . . . .
H13A H 0.92918 0.062198 0.090538 0.083 Uiso 1 1 calc R U . . .
H13B H 0.922451 -0.032539 0.051088 0.083 Uiso 1 1 calc R U . . .
H13C H 0.877121 0.041488 0.048528 0.083 Uiso 1 1 calc R U . . .
C14 C 0.8919(2) 0.3477(4) 0.1812(3) 0.0389(14) Uani 1 1 d . . . . .
C15 C 0.8769(2) 0.4340(4) 0.1635(3) 0.0438(15) Uani 1 1 d . . . . .
C16 C 0.8496(3) 0.4829(6) 0.2110(3) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.838803 0.542991 0.200084 0.079 Uiso 1 1 calc R U . . .
C17 C 0.8375(3) 0.4469(6) 0.2745(4) 0.072(2) Uani 1 1 d . . . . .
C18 C 0.8525(3) 0.3602(6) 0.2901(3) 0.064(2) Uani 1 1 d . . . . .
H18 H 0.84371 0.335449 0.333438 0.077 Uiso 1 1 calc R U . . .
C19 C 0.8804(2) 0.3069(5) 0.2440(3) 0.0490(17) Uani 1 1 d . . . . .
C20 C 0.8895(3) 0.4751(5) 0.0950(3) 0.0602(19) Uani 1 1 d . . . . .
H20A H 0.926067 0.464492 0.084779 0.09 Uiso 1 1 calc R U . . .
H20B H 0.882766 0.540612 0.096301 0.09 Uiso 1 1 calc R U . . .
H20C H 0.867944 0.446866 0.05941 0.09 Uiso 1 1 calc R U . . .
C21 C 0.8087(4) 0.5032(8) 0.3276(4) 0.113(4) Uani 1 1 d . . . . .
H21A H 0.77141 0.492661 0.322696 0.17 Uiso 1 1 calc R U . . .
H21B H 0.816095 0.56786 0.320432 0.17 Uiso 1 1 calc R U . . .
H21C H 0.819969 0.485331 0.373714 0.17 Uiso 1 1 calc R U . . .
C22 C 0.8970(3) 0.2125(5) 0.2619(3) 0.062(2) Uani 1 1 d . . . . .
H22A H 0.885282 0.197627 0.308296 0.094 Uiso 1 1 calc R U . . .
H22B H 0.934752 0.208346 0.260125 0.094 Uiso 1 1 calc R U . . .
H22C H 0.881718 0.169516 0.229125 0.094 Uiso 1 1 calc R U . . .
S3 S 0.71177(5) 0.25895(8) -0.09095(7) 0.0295(3) Uani 1 1 d . . . . .
S4 S 0.72075(5) 0.36666(8) 0.02519(7) 0.0295(3) Uani 1 1 d . . . . .
C23 C 0.70090(19) 0.3633(3) -0.0578(3) 0.0274(12) Uani 1 1 d . . . . .
C24 C 0.6812(2) 0.4403(3) -0.0962(3) 0.0308(12) Uani 1 1 d . . . . .
N3 N 0.66327(17) 0.4399(3) -0.1615(2) 0.0344(11) Uani 1 1 d . . . . .
N4 N 0.67895(18) 0.5279(3) -0.0746(2) 0.0362(11) Uani 1 1 d . . . . .
C25 C 0.6497(2) 0.5279(4) -0.1808(3) 0.0443(15) Uani 1 1 d . . . . .
H25 H 0.635816 0.546145 -0.223814 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6599(2) 0.5815(4) -0.1275(3) 0.0469(16) Uani 1 1 d . . . . .
H26 H 0.654963 0.645436 -0.125909 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6530(2) 0.3605(4) -0.2026(3) 0.0351(14) Uani 1 1 d . . . . .
C28 C 0.6028(2) 0.3224(4) -0.1983(3) 0.0404(15) Uani 1 1 d . . . . .
C29 C 0.5933(3) 0.2461(4) -0.2359(3) 0.0495(17) Uani 1 1 d . . . . .
H29 H 0.559944 0.219161 -0.234255 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6310(3) 0.2064(4) -0.2766(3) 0.0567(19) Uani 1 1 d . . . . .
C31 C 0.6801(3) 0.2448(4) -0.2797(3) 0.0565(19) Uani 1 1 d . . . . .
H31 H 0.705828 0.217059 -0.307242 0.068 Uiso 1 1 calc R U . . .
C32 C 0.6922(2) 0.3242(4) -0.2425(3) 0.0421(15) Uani 1 1 d . . . . .
C33 C 0.5622(2) 0.3643(4) -0.1539(3) 0.0479(16) Uani 1 1 d . . . . .
H33A H 0.529307 0.332252 -0.160783 0.072 Uiso 1 1 calc R U . . .
H33B H 0.55788 0.428496 -0.166127 0.072 Uiso 1 1 calc R U . . .
H33C H 0.572726 0.359523 -0.105641 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6196(4) 0.1211(5) -0.3190(4) 0.093(3) Uani 1 1 d . . . . .
H34A H 0.626754 0.133376 -0.367369 0.139 Uiso 1 1 calc R U . . .
H34B H 0.583201 0.104265 -0.313768 0.139 Uiso 1 1 calc R U . . .
H34C H 0.641622 0.071111 -0.302878 0.139 Uiso 1 1 calc R U . . .
C35 C 0.7449(3) 0.3657(4) -0.2446(3) 0.0563(18) Uani 1 1 d . . . . .
H35A H 0.745665 0.420268 -0.215716 0.084 Uiso 1 1 calc R U . . .
H35B H 0.753165 0.382367 -0.291927 0.084 Uiso 1 1 calc R U . . .
H35C H 0.770398 0.321798 -0.227531 0.084 Uiso 1 1 calc R U . . .
C36 C 0.6926(2) 0.5607(3) -0.0070(3) 0.0375(14) Uani 1 1 d . . . . .
C37 C 0.6537(2) 0.5628(3) 0.0423(3) 0.0389(15) Uani 1 1 d . . . . .
C38 C 0.6676(3) 0.5943(4) 0.1078(3) 0.0454(16) Uani 1 1 d . . . . .
H38 H 0.642169 0.598113 0.142538 0.054 Uiso 1 1 calc R U . . .
C39 C 0.7184(3) 0.6203(4) 0.1226(3) 0.0483(17) Uani 1 1 d . . . . .
C40 C 0.7552(3) 0.6162(4) 0.0717(3) 0.0462(16) Uani 1 1 d . . . . .
H40 H 0.789684 0.633908 0.082111 0.055 Uiso 1 1 calc R U . . .
C41 C 0.7433(2) 0.5870(4) 0.0057(3) 0.0393(14) Uani 1 1 d . . . . .
C42 C 0.6001(2) 0.5278(4) 0.0271(3) 0.0486(16) Uani 1 1 d . . . . .
H42A H 0.586362 0.558122 -0.013919 0.073 Uiso 1 1 calc R U . . .
H42B H 0.577567 0.540607 0.06615 0.073 Uiso 1 1 calc R U . . .
H42C H 0.601458 0.462078 0.019212 0.073 Uiso 1 1 calc R U . . .
C43 C 0.7314(3) 0.6524(4) 0.1956(3) 0.064(2) Uani 1 1 d . . . . .
H43A H 0.73645 0.599501 0.225486 0.096 Uiso 1 1 calc R U . . .
H43B H 0.70296 0.689601 0.213102 0.096 Uiso 1 1 calc R U . . .
H43C H 0.763209 0.688733 0.194952 0.096 Uiso 1 1 calc R U . . .
C44 C 0.7841(2) 0.5778(4) -0.0472(3) 0.0511(17) Uani 1 1 d . . . . .
H44A H 0.787802 0.513622 -0.059835 0.077 Uiso 1 1 calc R U . . .
H44B H 0.816984 0.600483 -0.028797 0.077 Uiso 1 1 calc R U . . .
H44C H 0.774318 0.613182 -0.087857 0.077 Uiso 1 1 calc R U . . .
S5 S 0.74729(5) 0.06135(8) -0.01605(7) 0.0300(3) Uani 1 1 d . . . . .
S6 S 0.67804(5) 0.15330(8) 0.06864(7) 0.0266(3) Uani 1 1 d . . . . .
C45 C 0.69283(18) 0.0534(3) 0.0299(3) 0.0246(11) Uani 1 1 d . . . . .
C46 C 0.66154(19) -0.0274(3) 0.0359(3) 0.0266(12) Uani 1 1 d . . . . .
N5 N 0.67901(15) -0.1137(3) 0.0391(2) 0.0267(10) Uani 1 1 d . . . . .
N6 N 0.60962(15) -0.0315(3) 0.0413(2) 0.0277(10) Uani 1 1 d . . . . .
C47 C 0.6377(2) -0.1713(4) 0.0480(3) 0.0355(13) Uani 1 1 d . . . . .
H47 H 0.639354 -0.235603 0.052413 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5950(2) -0.1206(3) 0.0492(3) 0.0372(14) Uani 1 1 d . . . . .
H48 H 0.560599 -0.142166 0.054582 0.045 Uiso 1 1 calc R U . . .
C49 C 0.7327(2) -0.1416(3) 0.0365(3) 0.0294(12) Uani 1 1 d . . . . .
C50 C 0.7616(2) -0.1361(3) 0.0971(3) 0.0330(13) Uani 1 1 d . . . . .
C51 C 0.8128(2) -0.1636(4) 0.0932(4) 0.0456(16) Uani 1 1 d . . . . .
H51 H 0.833891 -0.161856 0.133251 0.055 Uiso 1 1 calc R U . . .
C52 C 0.8338(2) -0.1939(4) 0.0314(4) 0.0479(17) Uani 1 1 d . . . . .
C53 C 0.8037(2) -0.1959(4) -0.0270(4) 0.0433(15) Uani 1 1 d . . . . .
H53 H 0.818468 -0.21529 -0.068932 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7523(2) -0.1702(3) -0.0259(3) 0.0356(14) Uani 1 1 d . . . . .
C55 C 0.7389(2) -0.1024(4) 0.1625(3) 0.0423(15) Uani 1 1 d . . . . .
H55A H 0.763362 -0.113357 0.200276 0.063 Uiso 1 1 calc R U . . .
H55B H 0.706534 -0.134686 0.171528 0.063 Uiso 1 1 calc R U . . .
H55C H 0.732062 -0.037071 0.158725 0.063 Uiso 1 1 calc R U . . .
C56 C 0.8893(2) -0.2280(5) 0.0308(5) 0.072(2) Uani 1 1 d . . . . .
H56A H 0.891793 -0.281459 0.001013 0.109 Uiso 1 1 calc R U . . .
H56B H 0.899989 -0.244404 0.077481 0.109 Uiso 1 1 calc R U . . .
H56C H 0.912044 -0.179916 0.01345 0.109 Uiso 1 1 calc R U . . .
C57 C 0.7201(3) -0.1705(4) -0.0903(3) 0.0487(16) Uani 1 1 d . . . . .
H57A H 0.688216 -0.204814 -0.082502 0.073 Uiso 1 1 calc R U . . .
H57B H 0.739643 -0.199019 -0.127457 0.073 Uiso 1 1 calc R U . . .
H57C H 0.711468 -0.107804 -0.103077 0.073 Uiso 1 1 calc R U . . .
C58 C 0.57538(19) 0.0469(3) 0.0334(3) 0.0293(12) Uani 1 1 d . . . . .
C59 C 0.55201(19) 0.0822(4) 0.0913(3) 0.0318(13) Uani 1 1 d . . . . .
C60 C 0.5235(2) 0.1612(4) 0.0823(3) 0.0386(14) Uani 1 1 d . . . . .
H60 H 0.506909 0.187151 0.120904 0.046 Uiso 1 1 calc R U . . .
C61 C 0.5183(2) 0.2031(4) 0.0203(3) 0.0364(14) Uani 1 1 d . . . . .
C62 C 0.54038(19) 0.1626(4) -0.0370(3) 0.0360(13) Uani 1 1 d . . . . .
H62 H 0.535458 0.189934 -0.080678 0.043 Uiso 1 1 calc R U . . .
C63 C 0.56918(19) 0.0838(4) -0.0322(3) 0.0334(13) Uani 1 1 d . . . . .
C64 C 0.5596(2) 0.0396(4) 0.1609(3) 0.0447(15) Uani 1 1 d . . . . .
H64A H 0.595957 0.045168 0.17476 0.067 Uiso 1 1 calc R U . . .
H64B H 0.550031 -0.024796 0.158786 0.067 Uiso 1 1 calc R U . . .
H64C H 0.537763 0.070815 0.194334 0.067 Uiso 1 1 calc R U . . .
C65 C 0.4884(2) 0.2908(4) 0.0134(4) 0.0486(16) Uani 1 1 d . . . . .
H65A H 0.462458 0.294225 0.049705 0.073 Uiso 1 1 calc R U . . .
H65B H 0.471182 0.292766 -0.031451 0.073 Uiso 1 1 calc R U . . .
H65C H 0.512219 0.342417 0.017625 0.073 Uiso 1 1 calc R U . . .
C66 C 0.5935(2) 0.0414(4) -0.0945(3) 0.0433(15) Uani 1 1 d . . . . .
H66A H 0.576817 0.06545 -0.136043 0.065 Uiso 1 1 calc R U . . .
H66B H 0.588954 -0.024707 -0.092879 0.065 Uiso 1 1 calc R U . . .
H66C H 0.630448 0.055946 -0.095237 0.065 Uiso 1 1 calc R U . . .
P1_1 P 0.5783(3) 0.7415(4) 0.2501(3) 0.0585(11) Uani 0.49 1 d D U P A 1
F1_1 F 0.6261(3) 0.8048(7) 0.2330(5) 0.0580(19) Uani 0.49 1 d D U P A 1
F2_1 F 0.5674(5) 0.7270(9) 0.1694(5) 0.0713(19) Uani 0.49 1 d D U P A 1
F3_1 F 0.5308(5) 0.6788(9) 0.2667(8) 0.0767(16) Uani 0.49 1 d D U P A 1
F4_1 F 0.5881(4) 0.7590(7) 0.3297(4) 0.0719(19) Uani 0.49 1 d D U P A 1
F5_1 F 0.5394(4) 0.8277(6) 0.2496(6) 0.091(2) Uani 0.49 1 d D U P A 1
F6_1 F 0.6136(3) 0.6540(5) 0.2534(4) 0.0642(16) Uani 0.49 1 d D U P A 1
P1_2 P 0.5723(4) 0.7622(7) 0.2363(5) 0.0585(11) Uani 0.31 1 d D U P B 2
F1_2 F 0.6124(5) 0.8366(8) 0.2146(9) 0.0580(19) Uani 0.31 1 d D U P B 2
F2_2 F 0.5779(7) 0.7097(13) 0.1655(7) 0.0713(19) Uani 0.31 1 d D U P B 2
F3_2 F 0.5323(8) 0.6852(14) 0.2581(12) 0.0767(16) Uani 0.31 1 d D U P B 2
F4_2 F 0.5565(5) 0.8149(10) 0.3042(6) 0.0719(19) Uani 0.31 1 d D U P B 2
F5_2 F 0.6179(5) 0.7039(10) 0.2699(8) 0.091(2) Uani 0.31 1 d D U P B 2
F6_2 F 0.5270(4) 0.8210(8) 0.2022(7) 0.0642(16) Uani 0.31 1 d D U P B 2
P1_3 P 0.5696(5) 0.7685(9) 0.2466(7) 0.0585(11) Uani 0.2 1 d D U P C 3
F1_3 F 0.5766(7) 0.6646(9) 0.2276(9) 0.0580(19) Uani 0.2 1 d D U P C 3
F2_3 F 0.5171(6) 0.7305(13) 0.2789(10) 0.0713(19) Uani 0.2 1 d D U P C 3
F3_3 F 0.5509(8) 0.8620(10) 0.2769(11) 0.0767(16) Uani 0.2 1 d D U P C 3
F4_3 F 0.6183(8) 0.8105(17) 0.2116(13) 0.0719(19) Uani 0.2 1 d D U P C 3
F5_3 F 0.6028(8) 0.7468(16) 0.3150(10) 0.091(2) Uani 0.2 1 d D U P C 3
F6_3 F 0.5400(7) 0.7843(14) 0.1751(8) 0.0642(16) Uani 0.2 1 d D U P C 3
P1_4 P 0.8878(3) 0.7569(5) 0.2782(4) 0.0777(11) Uani 0.5 1 d D U P D 1
F1_4 F 0.8932(4) 0.8496(6) 0.2349(5) 0.089(2) Uani 0.5 1 d D U P D 1
F2_4 F 0.9461(3) 0.7390(8) 0.2566(5) 0.093(2) Uani 0.5 1 d D U P D 1
F3_4 F 0.8850(4) 0.6685(6) 0.3230(5) 0.095(2) Uani 0.5 1 d D U P D 1
F4_4 F 0.8297(3) 0.7823(7) 0.2915(4) 0.0717(18) Uani 0.5 1 d D U P D 1
F5_4 F 0.8708(5) 0.7023(8) 0.2113(5) 0.086(2) Uani 0.5 1 d D U P D 1
F6_4 F 0.9050(5) 0.8056(8) 0.3487(5) 0.103(2) Uani 0.5 1 d D U P D 1
P1_5 P 0.8817(3) 0.7940(5) 0.2883(4) 0.0777(11) Uani 0.36 1 d D U P E 2
F1_5 F 0.9353(4) 0.8051(10) 0.2526(7) 0.089(2) Uani 0.36 1 d D U P E 2
F2_5 F 0.8609(5) 0.8822(8) 0.2530(7) 0.093(2) Uani 0.36 1 d D U P E 2
F3_5 F 0.8257(4) 0.7819(11) 0.3215(7) 0.095(2) Uani 0.36 1 d D U P E 2
F4_5 F 0.9028(5) 0.7096(8) 0.3351(6) 0.0717(18) Uani 0.36 1 d D U P E 2
F5_5 F 0.8621(7) 0.7225(11) 0.2300(7) 0.086(2) Uani 0.36 1 d D U P E 2
F6_5 F 0.9034(6) 0.8544(9) 0.3483(7) 0.103(2) Uani 0.36 1 d D U P E 2
P1_6 P 0.8852(7) 0.7662(13) 0.2815(10) 0.0777(11) Uani 0.14 1 d D U P F 3
F1_6 F 0.9291(9) 0.6980(17) 0.2549(15) 0.089(2) Uani 0.14 1 d D U P F 3
F2_6 F 0.8446(10) 0.6852(17) 0.2862(16) 0.093(2) Uani 0.14 1 d D U P F 3
F3_6 F 0.8412(10) 0.8369(19) 0.3026(16) 0.095(2) Uani 0.14 1 d D U P F 3
F4_6 F 0.9256(9) 0.8475(15) 0.2740(14) 0.0717(18) Uani 0.14 1 d D U P F 3
F5_6 F 0.9013(12) 0.749(2) 0.3591(11) 0.086(2) Uani 0.14 1 d D U P F 3
F6_6 F 0.8697(11) 0.779(2) 0.2027(11) 0.103(2) Uani 0.14 1 d D U P F 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S3 2.3267(13) . ?
Ru1 S4 2.3375(13) . ?
Ru1 S2 2.3480(13) . ?
Ru1 S6 2.3516(13) . ?
Ru1 S5 2.3585(13) . ?
Ru1 S1 2.3621(14) . ?
S1 C1 1.686(5) . ?
S2 C1 1.684(5) . ?
C1 C2 1.437(7) . ?
C2 N1 1.348(7) . ?
C2 N2 1.357(7) . ?
N1 C3 1.378(7) . ?
N1 C5 1.458(7) . ?
N2 C4 1.379(7) . ?
N2 C14 1.458(7) . ?
C3 C4 1.351(9) . ?
C3 H3 0.95 . ?
C4 H4 0.95 . ?
C5 C10 1.391(8) . ?
C5 C6 1.403(8) . ?
C6 C7 1.393(8) . ?
C6 C11 1.502(8) . ?
C7 C8 1.376(9) . ?
C7 H7 0.95 . ?
C8 C9 1.388(9) . ?
C8 C12 1.499(9) . ?
C9 C10 1.404(9) . ?
C9 H9 0.95 . ?
C10 C13 1.503(9) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.370(8) . ?
C14 C19 1.397(8) . ?
C15 C16 1.373(9) . ?
C15 C20 1.503(8) . ?
C16 C17 1.385(10) . ?
C16 H16 0.95 . ?
C17 C18 1.366(11) . ?
C17 C21 1.525(10) . ?
C18 C19 1.396(9) . ?
C18 H18 0.95 . ?
C19 C22 1.494(9) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
S3 C23 1.690(5) . ?
S4 C23 1.695(5) . ?
C23 C24 1.449(7) . ?
C24 N3 1.351(6) . ?
C24 N4 1.356(6) . ?
N3 C25 1.391(7) . ?
N3 C27 1.440(7) . ?
N4 C26 1.385(7) . ?
N4 C36 1.445(7) . ?
C25 C26 1.329(8) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C32 1.388(8) . ?
C27 C28 1.417(8) . ?
C28 C29 1.362(8) . ?
C28 C33 1.498(8) . ?
C29 C30 1.390(10) . ?
C29 H29 0.95 . ?
C30 C31 1.391(10) . ?
C30 C34 1.529(9) . ?
C31 C32 1.409(9) . ?
C31 H31 0.95 . ?
C32 C35 1.495(9) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C41 1.388(8) . ?
C36 C37 1.396(8) . ?
C37 C38 1.404(8) . ?
C37 C42 1.506(8) . ?
C38 C39 1.395(9) . ?
C38 H38 0.95 . ?
C39 C40 1.381(9) . ?
C39 C43 1.537(8) . ?
C40 C41 1.389(8) . ?
C40 H40 0.95 . ?
C41 C44 1.488(8) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
S5 C45 1.678(5) . ?
S6 C45 1.697(5) . ?
C45 C46 1.443(7) . ?
C46 N5 1.349(6) . ?
C46 N6 1.349(6) . ?
N5 C47 1.375(6) . ?
N5 C49 1.449(6) . ?
N6 C48 1.372(6) . ?
N6 C58 1.461(6) . ?
C47 C48 1.335(7) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 C54 1.387(8) . ?
C49 C50 1.395(7) . ?
C50 C51 1.387(7) . ?
C50 C55 1.492(8) . ?
C51 C52 1.400(9) . ?
C51 H51 0.95 . ?
C52 C53 1.375(9) . ?
C52 C56 1.521(8) . ?
C53 C54 1.381(8) . ?
C53 H53 0.95 . ?
C54 C57 1.503(8) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C59 1.385(7) . ?
C58 C63 1.399(7) . ?
C59 C60 1.386(7) . ?
C59 C64 1.505(8) . ?
C60 C61 1.363(8) . ?
C60 H60 0.95 . ?
C61 C62 1.391(8) . ?
C61 C65 1.510(7) . ?
C62 C63 1.379(7) . ?
C62 H62 0.95 . ?
C63 C66 1.507(8) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
P1_1 F3_1 1.570(9) . ?
P1_1 F6_1 1.580(8) . ?
P1_1 F1_1 1.586(8) . ?
P1_1 F4_1 1.593(8) . ?
P1_1 F2_1 1.610(9) . ?
P1_1 F5_1 1.618(9) . ?
P1_2 F1_2 1.567(10) . ?
P1_2 F2_2 1.588(11) . ?
P1_2 F4_2 1.591(10) . ?
P1_2 F3_2 1.593(11) . ?
P1_2 F5_2 1.596(11) . ?
P1_2 F6_2 1.598(10) . ?
P1_3 F4_3 1.563(12) . ?
P1_3 F3_3 1.574(12) . ?
P1_3 F1_3 1.584(12) . ?
P1_3 F2_3 1.601(12) . ?
P1_3 F6_3 1.602(12) . ?
P1_3 F5_3 1.613(12) . ?
P1_4 F3_4 1.568(9) . ?
P1_4 F4_4 1.574(9) . ?
P1_4 F2_4 1.588(9) . ?
P1_4 F5_4 1.591(9) . ?
P1_4 F6_4 1.609(9) . ?
P1_4 F1_4 1.610(9) . ?
P1_5 F2_5 1.562(10) . ?
P1_5 F1_5 1.566(10) . ?
P1_5 F6_5 1.570(10) . ?
P1_5 F3_5 1.599(10) . ?
P1_5 F5_5 1.627(10) . ?
P1_5 F4_5 1.632(10) . ?
P1_6 F5_6 1.586(12) . ?
P1_6 F2_6 1.589(12) . ?
P1_6 F4_6 1.597(12) . ?
P1_6 F3_6 1.598(12) . ?
P1_6 F6_6 1.598(12) . ?
P1_6 F1_6 1.603(12) . ?

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
S3 Ru1 S4 72.93(5) . . ?
S3 Ru1 S2 157.27(5) . . ?
S4 Ru1 S2 92.34(5) . . ?
S3 Ru1 S6 100.29(5) . . ?
S4 Ru1 S6 94.18(5) . . ?
S2 Ru1 S6 97.93(5) . . ?
S3 Ru1 S5 92.22(5) . . ?
S4 Ru1 S5 158.47(5) . . ?
S2 Ru1 S5 106.14(5) . . ?
S6 Ru1 S5 72.76(5) . . ?
S3 Ru1 S1 93.42(5) . . ?
S4 Ru1 S1 102.49(5) . . ?
S2 Ru1 S1 72.52(5) . . ?
S6 Ru1 S1 160.96(5) . . ?
S5 Ru1 S1 93.70(5) . . ?
C1 S1 Ru1 87.75(18) . . ?
C1 S2 Ru1 88.27(17) . . ?
C2 C1 S2 123.5(4) . . ?
C2 C1 S1 125.0(4) . . ?
S2 C1 S1 111.5(3) . . ?
N1 C2 N2 106.1(4) . . ?
N1 C2 C1 127.9(5) . . ?
N2 C2 C1 126.0(5) . . ?
C2 N1 C3 110.0(5) . . ?
C2 N1 C5 127.5(4) . . ?
C3 N1 C5 122.3(5) . . ?
C2 N2 C4 109.7(5) . . ?
C2 N2 C14 126.6(4) . . ?
C4 N2 C14 123.5(5) . . ?
C4 C3 N1 107.1(5) . . ?
C4 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C3 C4 N2 107.1(5) . . ?
C3 C4 H4 126.5 . . ?
N2 C4 H4 126.5 . . ?
C10 C5 C6 122.8(6) . . ?
C10 C5 N1 119.6(6) . . ?
C6 C5 N1 117.5(5) . . ?
C7 C6 C5 117.7(6) . . ?
C7 C6 C11 120.5(6) . . ?
C5 C6 C11 121.8(5) . . ?
C8 C7 C6 121.8(6) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 118.6(6) . . ?
C7 C8 C12 121.8(7) . . ?
C9 C8 C12 119.6(7) . . ?
C8 C9 C10 122.7(6) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C5 C10 C9 116.3(6) . . ?
C5 C10 C13 122.0(6) . . ?
C9 C10 C13 121.7(6) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 123.8(6) . . ?
C15 C14 N2 118.9(5) . . ?
C19 C14 N2 117.2(6) . . ?
C14 C15 C16 117.5(6) . . ?
C14 C15 C20 122.2(6) . . ?
C16 C15 C20 120.3(6) . . ?
C15 C16 C17 121.5(7) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 C21 119.7(7) . . ?
C16 C17 C21 120.9(8) . . ?
C17 C18 C19 121.9(7) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 115.9(6) . . ?
C18 C19 C22 121.3(6) . . ?
C14 C19 C22 122.8(6) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 S3 Ru1 88.74(17) . . ?
C23 S4 Ru1 88.26(17) . . ?
C24 C23 S3 124.8(4) . . ?
C24 C23 S4 125.1(4) . . ?
S3 C23 S4 110.0(3) . . ?
N3 C24 N4 106.4(4) . . ?
N3 C24 C23 126.9(5) . . ?
N4 C24 C23 126.7(5) . . ?
C24 N3 C25 109.5(4) . . ?
C24 N3 C27 126.1(4) . . ?
C25 N3 C27 124.0(4) . . ?
C24 N4 C26 109.0(4) . . ?
C24 N4 C36 126.1(4) . . ?
C26 N4 C36 124.9(4) . . ?
C26 C25 N3 107.0(5) . . ?
C26 C25 H25 126.5 . . ?
N3 C25 H25 126.5 . . ?
C25 C26 N4 108.2(5) . . ?
C25 C26 H26 125.9 . . ?
N4 C26 H26 125.9 . . ?
C32 C27 C28 123.6(5) . . ?
C32 C27 N3 119.4(5) . . ?
C28 C27 N3 117.0(5) . . ?
C29 C28 C27 117.1(6) . . ?
C29 C28 C33 121.7(6) . . ?
C27 C28 C33 121.2(5) . . ?
C28 C29 C30 122.0(7) . . ?
C28 C29 H29 119 . . ?
C30 C29 H29 119 . . ?
C29 C30 C31 119.9(6) . . ?
C29 C30 C34 121.3(7) . . ?
C31 C30 C34 118.8(7) . . ?
C30 C31 C32 120.8(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 116.6(6) . . ?
C27 C32 C35 121.9(6) . . ?
C31 C32 C35 121.5(6) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 123.6(5) . . ?
C41 C36 N4 118.7(6) . . ?
C37 C36 N4 117.7(5) . . ?
C36 C37 C38 116.9(6) . . ?
C36 C37 C42 121.5(5) . . ?
C38 C37 C42 121.5(6) . . ?
C39 C38 C37 120.9(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 119.5(6) . . ?
C40 C39 C43 122.1(6) . . ?
C38 C39 C43 118.4(6) . . ?
C39 C40 C41 122.0(6) . . ?
C39 C40 H40 119 . . ?
C41 C40 H40 119 . . ?
C36 C41 C40 117.1(6) . . ?
C36 C41 C44 121.6(6) . . ?
C40 C41 C44 121.1(6) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 S5 Ru1 87.80(17) . . ?
C45 S6 Ru1 87.58(18) . . ?
C46 C45 S5 125.1(4) . . ?
C46 C45 S6 123.2(4) . . ?
S5 C45 S6 111.7(3) . . ?
N5 C46 N6 106.7(4) . . ?
N5 C46 C45 126.2(4) . . ?
N6 C46 C45 127.1(4) . . ?
C46 N5 C47 109.0(4) . . ?
C46 N5 C49 125.8(4) . . ?
C47 N5 C49 125.1(4) . . ?
C46 N6 C48 109.2(4) . . ?
C46 N6 C58 124.0(4) . . ?
C48 N6 C58 126.7(4) . . ?
C48 C47 N5 107.6(5) . . ?
C48 C47 H47 126.2 . . ?
N5 C47 H47 126.2 . . ?
C47 C48 N6 107.6(5) . . ?
C47 C48 H48 126.2 . . ?
N6 C48 H48 126.2 . . ?
C54 C49 C50 124.3(5) . . ?
C54 C49 N5 118.2(5) . . ?
C50 C49 N5 117.5(5) . . ?
C51 C50 C49 116.3(5) . . ?
C51 C50 C55 121.6(5) . . ?
C49 C50 C55 122.2(5) . . ?
C50 C51 C52 121.1(6) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 C56 121.1(7) . . ?
C51 C52 C56 118.9(7) . . ?
C52 C53 C54 121.5(6) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C49 117.0(6) . . ?
C53 C54 C57 120.9(5) . . ?
C49 C54 C57 122.0(5) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 123.5(5) . . ?
C59 C58 N6 118.5(5) . . ?
C63 C58 N6 117.9(5) . . ?
C58 C59 C60 116.4(5) . . ?
C58 C59 C64 121.6(5) . . ?
C60 C59 C64 121.9(5) . . ?
C61 C60 C59 122.7(6) . . ?
C61 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
C60 C61 C62 118.7(5) . . ?
C60 C61 C65 120.8(6) . . ?
C62 C61 C65 120.5(5) . . ?
C63 C62 C61 122.0(5) . . ?
C63 C62 H62 119 . . ?
C61 C62 H62 119 . . ?
C62 C63 C58 116.5(5) . . ?
C62 C63 C66 121.4(5) . . ?
C58 C63 C66 122.1(5) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F3_1 P1_1 F6_1 88.1(7) . . ?
F3_1 P1_1 F1_1 179.8(8) . . ?
F6_1 P1_1 F1_1 91.9(6) . . ?
F3_1 P1_1 F4_1 90.8(7) . . ?
F6_1 P1_1 F4_1 90.2(5) . . ?
F1_1 P1_1 F4_1 89.4(5) . . ?
F3_1 P1_1 F2_1 89.6(7) . . ?
F6_1 P1_1 F2_1 91.7(6) . . ?
F1_1 P1_1 F2_1 90.2(6) . . ?
F4_1 P1_1 F2_1 178.1(7) . . ?
F3_1 P1_1 F5_1 88.5(7) . . ?
F6_1 P1_1 F5_1 176.4(7) . . ?
F1_1 P1_1 F5_1 91.5(6) . . ?
F4_1 P1_1 F5_1 88.5(6) . . ?
F2_1 P1_1 F5_1 89.7(7) . . ?
F1_2 P1_2 F2_2 92.3(9) . . ?
F1_2 P1_2 F4_2 93.3(8) . . ?
F2_2 P1_2 F4_2 170.3(11) . . ?
F1_2 P1_2 F3_2 179.0(12) . . ?
F2_2 P1_2 F3_2 87.2(10) . . ?
F4_2 P1_2 F3_2 87.3(10) . . ?
F1_2 P1_2 F5_2 89.9(9) . . ?
F2_2 P1_2 F5_2 91.4(10) . . ?
F4_2 P1_2 F5_2 96.5(9) . . ?
F3_2 P1_2 F5_2 89.3(10) . . ?
F1_2 P1_2 F6_2 89.6(8) . . ?
F2_2 P1_2 F6_2 88.5(9) . . ?
F4_2 P1_2 F6_2 83.7(8) . . ?
F3_2 P1_2 F6_2 91.2(10) . . ?
F5_2 P1_2 F6_2 179.5(11) . . ?
F4_3 P1_3 F3_3 94.0(11) . . ?
F4_3 P1_3 F1_3 100.6(12) . . ?
F3_3 P1_3 F1_3 165.3(12) . . ?
F4_3 P1_3 F2_3 175.6(14) . . ?
F3_3 P1_3 F2_3 83.9(10) . . ?
F1_3 P1_3 F2_3 81.6(9) . . ?
F4_3 P1_3 F6_3 86.7(12) . . ?
F3_3 P1_3 F6_3 93.1(11) . . ?
F1_3 P1_3 F6_3 89.5(10) . . ?
F2_3 P1_3 F6_3 89.6(10) . . ?
F4_3 P1_3 F5_3 90.8(12) . . ?
F3_3 P1_3 F5_3 91.5(11) . . ?
F1_3 P1_3 F5_3 86.6(10) . . ?
F2_3 P1_3 F5_3 93.0(11) . . ?
F6_3 P1_3 F5_3 175.0(13) . . ?
F3_4 P1_4 F4_4 93.2(6) . . ?
F3_4 P1_4 F2_4 93.4(6) . . ?
F4_4 P1_4 F2_4 172.9(7) . . ?
F3_4 P1_4 F5_4 91.4(7) . . ?
F4_4 P1_4 F5_4 89.7(6) . . ?
F2_4 P1_4 F5_4 87.5(6) . . ?
F3_4 P1_4 F6_4 84.6(6) . . ?
F4_4 P1_4 F6_4 90.6(6) . . ?
F2_4 P1_4 F6_4 92.6(7) . . ?
F5_4 P1_4 F6_4 176.0(8) . . ?
F3_4 P1_4 F1_4 176.9(8) . . ?
F4_4 P1_4 F1_4 88.3(6) . . ?
F2_4 P1_4 F1_4 85.2(6) . . ?
F5_4 P1_4 F1_4 91.2(6) . . ?
F6_4 P1_4 F1_4 92.7(7) . . ?
F2_5 P1_5 F1_5 91.2(8) . . ?
F2_5 P1_5 F6_5 88.8(8) . . ?
F1_5 P1_5 F6_5 87.6(8) . . ?
F2_5 P1_5 F3_5 87.7(8) . . ?
F1_5 P1_5 F3_5 177.4(9) . . ?
F6_5 P1_5 F3_5 94.7(8) . . ?
F2_5 P1_5 F5_5 97.1(9) . . ?
F1_5 P1_5 F5_5 91.6(8) . . ?
F6_5 P1_5 F5_5 174.1(10) . . ?
F3_5 P1_5 F5_5 86.2(8) . . ?
F2_5 P1_5 F4_5 172.1(9) . . ?
F1_5 P1_5 F4_5 91.9(8) . . ?
F6_5 P1_5 F4_5 84.1(8) . . ?
F3_5 P1_5 F4_5 89.4(7) . . ?
F5_5 P1_5 F4_5 90.1(8) . . ?
F5_6 P1_6 F2_6 89.9(13) . . ?
F5_6 P1_6 F4_6 92.0(13) . . ?
F2_6 P1_6 F4_6 178.0(15) . . ?
F5_6 P1_6 F3_6 92.2(12) . . ?
F2_6 P1_6 F3_6 90.1(12) . . ?
F4_6 P1_6 F3_6 90.2(12) . . ?
F5_6 P1_6 F6_6 177.9(15) . . ?
F2_6 P1_6 F6_6 89.2(13) . . ?
F4_6 P1_6 F6_6 88.9(13) . . ?
F3_6 P1_6 F6_6 89.7(12) . . ?
F5_6 P1_6 F1_6 91.7(12) . . ?
F2_6 P1_6 F1_6 91.1(12) . . ?
F4_6 P1_6 F1_6 88.4(12) . . ?
F3_6 P1_6 F1_6 175.9(14) . . ?
F6_6 P1_6 F1_6 86.4(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S2 C1 C2 -178.6(4) . . . . ?
Ru1 S2 C1 S1 -0.5(3) . . . . ?
Ru1 S1 C1 C2 178.6(5) . . . . ?
Ru1 S1 C1 S2 0.5(3) . . . . ?
S2 C1 C2 N1 144.4(5) . . . . ?
S1 C1 C2 N1 -33.5(8) . . . . ?
S2 C1 C2 N2 -34.4(8) . . . . ?
S1 C1 C2 N2 147.7(5) . . . . ?
N2 C2 N1 C3 1.6(6) . . . . ?
C1 C2 N1 C3 -177.4(5) . . . . ?
N2 C2 N1 C5 176.7(5) . . . . ?
C1 C2 N1 C5 -2.3(9) . . . . ?
N1 C2 N2 C4 -0.6(6) . . . . ?
C1 C2 N2 C4 178.5(5) . . . . ?
N1 C2 N2 C14 175.2(5) . . . . ?
C1 C2 N2 C14 -5.8(9) . . . . ?
C2 N1 C3 C4 -2.1(7) . . . . ?
C5 N1 C3 C4 -177.5(5) . . . . ?
N1 C3 C4 N2 1.6(7) . . . . ?
C2 N2 C4 C3 -0.7(7) . . . . ?
C14 N2 C4 C3 -176.6(5) . . . . ?
C2 N1 C5 C10 -71.9(7) . . . . ?
C3 N1 C5 C10 102.7(6) . . . . ?
C2 N1 C5 C6 111.0(6) . . . . ?
C3 N1 C5 C6 -74.5(7) . . . . ?
C10 C5 C6 C7 -3.7(8) . . . . ?
N1 C5 C6 C7 173.3(5) . . . . ?
C10 C5 C6 C11 174.8(5) . . . . ?
N1 C5 C6 C11 -8.1(7) . . . . ?
C5 C6 C7 C8 3.0(8) . . . . ?
C11 C6 C7 C8 -175.6(5) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C6 C7 C8 C12 -179.4(6) . . . . ?
C7 C8 C9 C10 -2.2(9) . . . . ?
C12 C8 C9 C10 177.1(6) . . . . ?
C6 C5 C10 C9 1.5(8) . . . . ?
N1 C5 C10 C9 -175.5(5) . . . . ?
C6 C5 C10 C13 -178.1(5) . . . . ?
N1 C5 C10 C13 4.9(8) . . . . ?
C8 C9 C10 C5 1.5(8) . . . . ?
C8 C9 C10 C13 -178.8(6) . . . . ?
C2 N2 C14 C15 -78.2(7) . . . . ?
C4 N2 C14 C15 97.0(7) . . . . ?
C2 N2 C14 C19 104.6(6) . . . . ?
C4 N2 C14 C19 -80.2(7) . . . . ?
C19 C14 C15 C16 1.0(9) . . . . ?
N2 C14 C15 C16 -176.0(6) . . . . ?
C19 C14 C15 C20 -179.3(6) . . . . ?
N2 C14 C15 C20 3.7(9) . . . . ?
C14 C15 C16 C17 -0.2(11) . . . . ?
C20 C15 C16 C17 -179.9(7) . . . . ?
C15 C16 C17 C18 -0.7(12) . . . . ?
C15 C16 C17 C21 178.1(8) . . . . ?
C16 C17 C18 C19 0.8(12) . . . . ?
C21 C17 C18 C19 -177.9(7) . . . . ?
C17 C18 C19 C14 -0.1(10) . . . . ?
C17 C18 C19 C22 179.5(7) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
N2 C14 C19 C18 176.2(5) . . . . ?
C15 C14 C19 C22 179.6(6) . . . . ?
N2 C14 C19 C22 -3.4(8) . . . . ?
Ru1 S3 C23 C24 172.9(5) . . . . ?
Ru1 S3 C23 S4 -2.7(3) . . . . ?
Ru1 S4 C23 C24 -172.9(5) . . . . ?
Ru1 S4 C23 S3 2.7(3) . . . . ?
S3 C23 C24 N3 7.5(8) . . . . ?
S4 C23 C24 N3 -177.4(4) . . . . ?
S3 C23 C24 N4 -169.7(4) . . . . ?
S4 C23 C24 N4 5.3(8) . . . . ?
N4 C24 N3 C25 0.0(6) . . . . ?
C23 C24 N3 C25 -177.7(5) . . . . ?
N4 C24 N3 C27 -172.4(5) . . . . ?
C23 C24 N3 C27 9.9(9) . . . . ?
N3 C24 N4 C26 -0.5(6) . . . . ?
C23 C24 N4 C26 177.2(5) . . . . ?
N3 C24 N4 C36 177.7(5) . . . . ?
C23 C24 N4 C36 -4.6(9) . . . . ?
C24 N3 C25 C26 0.6(7) . . . . ?
C27 N3 C25 C26 173.1(5) . . . . ?
N3 C25 C26 N4 -0.9(7) . . . . ?
C24 N4 C26 C25 0.9(7) . . . . ?
C36 N4 C26 C25 -177.4(6) . . . . ?
C24 N3 C27 C32 -89.6(7) . . . . ?
C25 N3 C27 C32 99.2(7) . . . . ?
C24 N3 C27 C28 89.0(6) . . . . ?
C25 N3 C27 C28 -82.2(7) . . . . ?
C32 C27 C28 C29 0.0(8) . . . . ?
N3 C27 C28 C29 -178.6(5) . . . . ?
C32 C27 C28 C33 179.6(5) . . . . ?
N3 C27 C28 C33 1.0(7) . . . . ?
C27 C28 C29 C30 0.3(9) . . . . ?
C33 C28 C29 C30 -179.3(5) . . . . ?
C28 C29 C30 C31 0.0(10) . . . . ?
C28 C29 C30 C34 -179.5(6) . . . . ?
C29 C30 C31 C32 -0.6(10) . . . . ?
C34 C30 C31 C32 178.9(6) . . . . ?
C28 C27 C32 C31 -0.5(8) . . . . ?
N3 C27 C32 C31 178.0(5) . . . . ?
C28 C27 C32 C35 -179.0(5) . . . . ?
N3 C27 C32 C35 -0.5(8) . . . . ?
C30 C31 C32 C27 0.8(9) . . . . ?
C30 C31 C32 C35 179.3(6) . . . . ?
C24 N4 C36 C41 89.5(7) . . . . ?
C26 N4 C36 C41 -92.5(7) . . . . ?
C24 N4 C36 C37 -89.5(7) . . . . ?
C26 N4 C36 C37 88.5(7) . . . . ?
C41 C36 C37 C38 0.7(8) . . . . ?
N4 C36 C37 C38 179.6(4) . . . . ?
C41 C36 C37 C42 -176.0(5) . . . . ?
N4 C36 C37 C42 3.0(7) . . . . ?
C36 C37 C38 C39 -1.4(8) . . . . ?
C42 C37 C38 C39 175.3(5) . . . . ?
C37 C38 C39 C40 1.1(8) . . . . ?
C37 C38 C39 C43 -178.8(5) . . . . ?
C38 C39 C40 C41 0.0(9) . . . . ?
C43 C39 C40 C41 179.9(5) . . . . ?
C37 C36 C41 C40 0.4(8) . . . . ?
N4 C36 C41 C40 -178.6(4) . . . . ?
C37 C36 C41 C44 175.9(5) . . . . ?
N4 C36 C41 C44 -3.0(8) . . . . ?
C39 C40 C41 C36 -0.7(8) . . . . ?
C39 C40 C41 C44 -176.3(5) . . . . ?
Ru1 S5 C45 C46 176.1(4) . . . . ?
Ru1 S5 C45 S6 -3.4(2) . . . . ?
Ru1 S6 C45 C46 -176.1(4) . . . . ?
Ru1 S6 C45 S5 3.5(2) . . . . ?
S5 C45 C46 N5 36.4(7) . . . . ?
S6 C45 C46 N5 -144.1(4) . . . . ?
S5 C45 C46 N6 -145.4(4) . . . . ?
S6 C45 C46 N6 34.0(7) . . . . ?
N6 C46 N5 C47 -1.3(6) . . . . ?
C45 C46 N5 C47 177.2(5) . . . . ?
N6 C46 N5 C49 -179.0(5) . . . . ?
C45 C46 N5 C49 -0.5(8) . . . . ?
N5 C46 N6 C48 1.2(6) . . . . ?
C45 C46 N6 C48 -177.2(5) . . . . ?
N5 C46 N6 C58 -173.8(4) . . . . ?
C45 C46 N6 C58 7.7(8) . . . . ?
C46 N5 C47 C48 0.9(6) . . . . ?
C49 N5 C47 C48 178.6(5) . . . . ?
N5 C47 C48 N6 -0.1(6) . . . . ?
C46 N6 C48 C47 -0.7(6) . . . . ?
C58 N6 C48 C47 174.2(5) . . . . ?
C46 N5 C49 C54 -97.5(6) . . . . ?
C47 N5 C49 C54 85.2(6) . . . . ?
C46 N5 C49 C50 81.4(6) . . . . ?
C47 N5 C49 C50 -95.9(6) . . . . ?
C54 C49 C50 C51 -1.5(7) . . . . ?
N5 C49 C50 C51 179.7(4) . . . . ?
C54 C49 C50 C55 178.3(5) . . . . ?
N5 C49 C50 C55 -0.5(7) . . . . ?
C49 C50 C51 C52 0.7(8) . . . . ?
C55 C50 C51 C52 -179.1(5) . . . . ?
C50 C51 C52 C53 0.6(8) . . . . ?
C50 C51 C52 C56 -176.8(5) . . . . ?
C51 C52 C53 C54 -1.3(8) . . . . ?
C56 C52 C53 C54 176.1(5) . . . . ?
C52 C53 C54 C49 0.6(8) . . . . ?
C52 C53 C54 C57 178.5(5) . . . . ?
C50 C49 C54 C53 0.9(8) . . . . ?
N5 C49 C54 C53 179.7(4) . . . . ?
C50 C49 C54 C57 -177.0(5) . . . . ?
N5 C49 C54 C57 1.8(7) . . . . ?
C46 N6 C58 C59 -107.5(6) . . . . ?
C48 N6 C58 C59 78.4(7) . . . . ?
C46 N6 C58 C63 70.7(6) . . . . ?
C48 N6 C58 C63 -103.4(6) . . . . ?
C63 C58 C59 C60 -3.5(7) . . . . ?
N6 C58 C59 C60 174.6(4) . . . . ?
C63 C58 C59 C64 179.6(5) . . . . ?
N6 C58 C59 C64 -2.3(7) . . . . ?
C58 C59 C60 C61 -0.1(8) . . . . ?
C64 C59 C60 C61 176.7(5) . . . . ?
C59 C60 C61 C62 3.3(8) . . . . ?
C59 C60 C61 C65 -177.8(5) . . . . ?
C60 C61 C62 C63 -3.0(8) . . . . ?
C65 C61 C62 C63 178.1(5) . . . . ?
C61 C62 C63 C58 -0.4(7) . . . . ?
C61 C62 C63 C66 -179.1(5) . . . . ?
C59 C58 C63 C62 3.8(7) . . . . ?
N6 C58 C63 C62 -174.4(4) . . . . ?
C59 C58 C63 C66 -177.5(5) . . . . ?
N6 C58 C63 C66 4.4(7) . . . . ?

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
C3 H3 F6_4^a 0.95 2.56 3.072(12) 113.7 2_745 yes
C3 H3 F4_5^b 0.95 2.5 3.132(12) 123.7 2_745 yes
C3 H3 F5_6^c 0.95 2.25 2.93(3) 127.5 2_745 yes
C4 H4 F2_4^a 0.95 2.27 2.937(11) 126.4 2_745 yes
C4 H4 F6_4^a 0.95 2.56 3.071(13) 114.1 2_745 yes
C4 H4 F1_5^b 0.95 2.24 3.098(15) 150.3 2_745 yes
C4 H4 F4_6^c 0.95 2.26 3.14(3) 153.9 2_745 yes
C25 H25 F1_1^a 0.95 2.36 3.041(11) 128.1 4_575 yes
C25 H25 F1_2^b 0.95 2.19 3.008(16) 144.2 4_575 yes
C25 H25 F3_3^c 0.95 2.58 3.13(2) 117.4 4_575 yes
C25 H25 F4_3^c 0.95 2.5 3.27(3) 138.7 4_575 yes
C26 H26 F4_1^a 0.95 2.39 3.103(10) 132 4_575 yes
C26 H26 F5_3^c 0.95 2.38 3.13(2) 136.2 4_575 yes


