# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2104535'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;


_cell_special_details            ?
#Added by publCIF



_audit_creation_date             2021-06-09T13:36:05-00:00
_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         'C54  H45  N4  O3  P2  Ru1  S1, P F6'
_chemical_formula_sum            'C54 H45 F6 N4 O3 P3 Ru S'
_chemical_formula_weight         1137.98

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.3556(4)
_cell_length_b                   22.3068(4)
_cell_length_c                   23.0775(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9964.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    194061
_cell_measurement_theta_min      2.747
_cell_measurement_theta_max      25.24
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.485
_exptl_crystal_size_min          0.269
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4640

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

_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.872

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_number            194061
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             9788
_reflns_number_gt                7389
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+30.5986P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9788
_refine_ls_number_parameters     690
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.05
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'
F F 0.0171 0.0103 '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 0.75903(2) 0.43389(2) 0.46163(2) 0.02933(10) Uani 1 1 d . . . . .
S1 S 0.88043(5) 0.43128(5) 0.46125(5) 0.0374(2) Uani 1 1 d . . . . .
P2 P 0.75422(6) 0.49721(5) 0.54278(4) 0.0329(2) Uani 1 1 d . . . . .
P1 P 0.76189(6) 0.50403(5) 0.38886(4) 0.0309(2) Uani 1 1 d . . . . .
O1 O 0.75557(15) 0.36422(12) 0.52365(12) 0.0366(7) Uani 1 1 d . . . . .
O2 O 0.7277(2) 0.30906(17) 0.62188(16) 0.0668(11) Uani 1 1 d . . . . .
O3 O 0.67164(17) 0.57214(14) 0.47169(13) 0.0447(8) Uani 1 1 d . . . . .
N2 N 0.9570(2) 0.33433(18) 0.4619(2) 0.0547(11) Uani 1 1 d . . . . .
N1 N 0.8690(2) 0.32905(18) 0.52649(19) 0.0503(10) Uani 1 1 d . . . . .
N4 N 0.75844(17) 0.36043(14) 0.40214(14) 0.0305(7) Uani 1 1 d . . . . .
N3 N 0.65225(19) 0.41679(16) 0.45101(15) 0.0373(8) Uani 1 1 d . . . . .
C8 C 0.9994(3) 0.3634(3) 0.4185(3) 0.0698(17) Uani 1 1 d . . . . .
H8A H 1.036965 0.337488 0.407973 0.105 Uiso 1 1 calc R U . . .
H8B H 0.971921 0.37183 0.384807 0.105 Uiso 1 1 calc R U . . .
H8C H 1.017438 0.400226 0.433835 0.105 Uiso 1 1 calc R U . . .
C7 C 0.9777(4) 0.2745(3) 0.4804(4) 0.088(2) Uani 1 1 d . . . . .
H7A H 1.01879 0.262781 0.459974 0.131 Uiso 1 1 calc R U . . .
H7B H 0.986775 0.274737 0.521293 0.131 Uiso 1 1 calc R U . . .
H7C H 0.94131 0.246596 0.472093 0.131 Uiso 1 1 calc R U . . .
C2 C 0.9003(2) 0.3597(2) 0.4852(2) 0.0436(11) Uani 1 1 d . . . . .
C1 C 0.8060(3) 0.33637(18) 0.5458(2) 0.0407(11) Uani 1 1 d . . . . .
C3 C 0.7924(3) 0.3056(2) 0.6004(2) 0.0535(13) Uani 1 1 d . . . . .
C4 C 0.8336(4) 0.2752(3) 0.6368(3) 0.0727(18) Uani 1 1 d . . . . .
H4 H 0.880117 0.266446 0.631325 0.087 Uiso 1 1 calc R U . . .
C5 C 0.7930(5) 0.2591(3) 0.6845(3) 0.093(2) Uani 1 1 d . . . . .
H5 H 0.807493 0.238254 0.717209 0.111 Uiso 1 1 calc R U . . .
C6 C 0.7300(5) 0.2793(3) 0.6740(3) 0.084(2) Uani 1 1 d . . . . .
H6 H 0.692357 0.274151 0.6985 0.101 Uiso 1 1 calc R U . . .
C18 C 0.8120(2) 0.3361(2) 0.3752(2) 0.0408(10) Uani 1 1 d . . . . .
H18 H 0.853504 0.357042 0.374566 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8090(3) 0.2809(2) 0.3479(2) 0.0520(13) Uani 1 1 d . . . . .
H17 H 0.847681 0.265356 0.329235 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7488(3) 0.2497(2) 0.3489(2) 0.0582(14) Uani 1 1 d . . . . .
H16 H 0.745766 0.212063 0.331734 0.07 Uiso 1 1 calc R U . . .
C15 C 0.6924(3) 0.2746(2) 0.3756(2) 0.0562(14) Uani 1 1 d . . . . .
H15 H 0.650485 0.254279 0.376313 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6983(2) 0.3305(2) 0.4017(2) 0.0419(11) Uani 1 1 d . . . . .
C13 C 0.6387(2) 0.3625(2) 0.42558(19) 0.0401(10) Uani 1 1 d . . . . .
C12 C 0.5721(3) 0.3422(3) 0.4190(3) 0.0603(15) Uani 1 1 d . . . . .
H12 H 0.564157 0.30461 0.402918 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5176(3) 0.3766(3) 0.4359(3) 0.0710(18) Uani 1 1 d . . . . .
H11 H 0.47243 0.363023 0.431915 0.085 Uiso 1 1 calc R U . . .
C10 C 0.5315(3) 0.4319(3) 0.4590(3) 0.0613(15) Uani 1 1 d . . . . .
H10 H 0.495571 0.457256 0.469753 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5980(2) 0.4493(2) 0.4660(2) 0.0461(11) Uani 1 1 d . . . . .
H9 H 0.606115 0.486714 0.482395 0.055 Uiso 1 1 calc R U . . .
C221 C 0.8205(3) 0.4781(2) 0.59635(19) 0.0402(10) Uani 1 1 d . . . . .
C222 C 0.8893(3) 0.4931(2) 0.5875(2) 0.0489(12) Uani 1 1 d . . . . .
H222 H 0.901521 0.51489 0.554735 0.059 Uiso 1 1 calc R U . . .
C223 C 0.9398(3) 0.4766(3) 0.6261(3) 0.0667(16) Uani 1 1 d . . . . .
H223 H 0.985254 0.488461 0.62008 0.08 Uiso 1 1 calc R U . . .
C224 C 0.9233(4) 0.4427(3) 0.6733(3) 0.077(2) Uani 1 1 d . . . . .
H224 H 0.957506 0.430627 0.699091 0.092 Uiso 1 1 calc R U . . .
C225 C 0.8566(4) 0.4268(3) 0.6823(2) 0.0744(19) Uani 1 1 d . . . . .
H225 H 0.845499 0.403508 0.714379 0.089 Uiso 1 1 calc R U . . .
C226 C 0.8048(3) 0.4443(2) 0.6449(2) 0.0538(13) Uani 1 1 d . . . . .
H226 H 0.759273 0.433442 0.6524 0.065 Uiso 1 1 calc R U . . .
C231 C 0.6759(2) 0.4914(2) 0.58764(19) 0.0433(11) Uani 1 1 d . . . . .
C236 C 0.6436(3) 0.4364(2) 0.5934(2) 0.0526(13) Uani 1 1 d . . . . .
H236 H 0.659763 0.403451 0.572804 0.063 Uiso 1 1 calc R U . . .
C235 C 0.5873(3) 0.4305(3) 0.6296(3) 0.0692(16) Uani 1 1 d . . . . .
H235 H 0.566113 0.39334 0.633671 0.083 Uiso 1 1 calc R U . . .
C234 C 0.5623(3) 0.4788(3) 0.6597(3) 0.0758(19) Uani 1 1 d . . . . .
H234 H 0.524204 0.474378 0.683888 0.091 Uiso 1 1 calc R U . . .
C233 C 0.5936(3) 0.5338(3) 0.6539(3) 0.0700(17) Uani 1 1 d . . . . .
H233 H 0.576629 0.566645 0.674162 0.084 Uiso 1 1 calc R U . . .
C232 C 0.6503(3) 0.5402(3) 0.6180(2) 0.0549(13) Uani 1 1 d . . . . .
H232 H 0.671412 0.577487 0.614137 0.066 Uiso 1 1 calc R U . . .
C211 C 0.7632(2) 0.57822(18) 0.53668(18) 0.0371(9) Uani 1 1 d . . . . .
C212 C 0.7227(3) 0.6075(2) 0.49619(19) 0.0410(10) Uani 1 1 d . . . . .
C213 C 0.7296(3) 0.6676(2) 0.4847(2) 0.0526(13) Uani 1 1 d . . . . .
H213 H 0.702276 0.685853 0.456577 0.063 Uiso 1 1 calc R U . . .
C214 C 0.7773(3) 0.7002(2) 0.5152(2) 0.0584(14) Uani 1 1 d . . . . .
H214 H 0.783684 0.740576 0.506758 0.07 Uiso 1 1 calc R U . . .
C215 C 0.8154(3) 0.6738(2) 0.5579(2) 0.0557(13) Uani 1 1 d . . . . .
H215 H 0.845781 0.696884 0.579745 0.067 Uiso 1 1 calc R U . . .
C216 C 0.8091(3) 0.6132(2) 0.5690(2) 0.0471(12) Uani 1 1 d . . . . .
H216 H 0.835593 0.595562 0.59801 0.057 Uiso 1 1 calc R U . . .
C121 C 0.8298(2) 0.56172(19) 0.38546(19) 0.0376(10) Uani 1 1 d . . . . .
C126 C 0.8361(3) 0.5968(2) 0.3367(2) 0.0517(13) Uani 1 1 d . . . . .
H126 H 0.804628 0.592138 0.306602 0.062 Uiso 1 1 calc R U . . .
C125 C 0.8879(3) 0.6387(2) 0.3316(2) 0.0562(14) Uani 1 1 d . . . . .
H125 H 0.891427 0.661788 0.298176 0.067 Uiso 1 1 calc R U . . .
C124 C 0.9340(3) 0.6465(2) 0.3754(3) 0.0591(14) Uani 1 1 d . . . . .
H124 H 0.969472 0.674343 0.371775 0.071 Uiso 1 1 calc R U . . .
C123 C 0.9279(3) 0.6131(2) 0.4249(2) 0.0557(13) Uani 1 1 d . . . . .
H123 H 0.958768 0.618809 0.455259 0.067 Uiso 1 1 calc R U . . .
C122 C 0.8761(3) 0.5709(2) 0.4298(2) 0.0436(11) Uani 1 1 d . . . . .
H122 H 0.872475 0.548295 0.463513 0.052 Uiso 1 1 calc R U . . .
C131 C 0.7739(3) 0.4640(2) 0.32041(19) 0.0452(12) Uani 1 1 d . . . . .
C132 C 0.7184(3) 0.4323(2) 0.2979(2) 0.0558(14) Uani 1 1 d . . . . .
H132 H 0.674844 0.436179 0.314574 0.067 Uiso 1 1 calc R U . . .
C133 C 0.7275(4) 0.3952(3) 0.2512(3) 0.076(2) Uani 1 1 d . . . . .
H133 H 0.690127 0.374336 0.235964 0.092 Uiso 1 1 calc R U . . .
C134 C 0.7911(5) 0.3891(3) 0.2273(3) 0.088(3) Uani 1 1 d . . . . .
H134 H 0.796893 0.363289 0.19598 0.105 Uiso 1 1 calc R U . . .
C135 C 0.8468(4) 0.4199(3) 0.2481(3) 0.080(2) Uani 1 1 d . . . . .
H135 H 0.889943 0.41575 0.230767 0.096 Uiso 1 1 calc R U . . .
C136 C 0.8381(3) 0.4578(2) 0.2957(2) 0.0584(15) Uani 1 1 d . . . . .
H136 H 0.875584 0.478745 0.310705 0.07 Uiso 1 1 calc R U . . .
C111 C 0.6877(2) 0.5523(2) 0.3712(2) 0.0415(11) Uani 1 1 d . . . . .
C116 C 0.6668(3) 0.5640(2) 0.3144(2) 0.0530(13) Uani 1 1 d . . . . .
H116 H 0.688462 0.544277 0.283847 0.064 Uiso 1 1 calc R U . . .
C115 C 0.6148(3) 0.6042(3) 0.3030(3) 0.0630(15) Uani 1 1 d . . . . .
H115 H 0.602539 0.612097 0.264754 0.076 Uiso 1 1 calc R U . . .
C114 C 0.5808(3) 0.6328(3) 0.3469(3) 0.0637(16) Uani 1 1 d . . . . .
H114 H 0.54519 0.659462 0.33876 0.076 Uiso 1 1 calc R U . . .
C113 C 0.5997(3) 0.6216(2) 0.4034(3) 0.0564(13) Uani 1 1 d . . . . .
H113 H 0.576323 0.63997 0.433792 0.068 Uiso 1 1 calc R U . . .
C112 C 0.6536(2) 0.5831(2) 0.4145(2) 0.0415(11) Uani 1 1 d . . . . .
P3 P 0.5 0.29984(15) 0.25 0.0848(8) Uani 1 2 d S T P . .
F1 F 0.4787(9) 0.2323(5) 0.2647(8) 0.168(4) Uani 0.5 1 d . . P A .
F2 F 0.4793(12) 0.2859(10) 0.3122(8) 0.141(8) Uani 0.5 1 d . . P A .
F3 F 0.5701(4) 0.2884(5) 0.2748(3) 0.209(4) Uani 1 1 d . . . . .
P4 P 1 0.27068(15) 0.25 0.143(2) Uani 1 2 d S T P . .
F7 F 1 0.3371(5) 0.25 0.247(10) Uani 0.8 2 d S T P B .
F6 F 1.0174(13) 0.2617(8) 0.1762(8) 0.140(9) Uani 0.5 1 d . . P B .
F5 F 0.9282(13) 0.2707(12) 0.2329(16) 0.183(16) Uani 0.4 1 d . . P B .
F4 F 1 0.2041(7) 0.25 0.285(18) Uani 0.8 2 d S T P B .
F1A F 0.5286(8) 0.3619(5) 0.2683(6) 0.168(4) Uani 0.5 1 d . . P A 2
F2A F 0.4595(14) 0.3176(9) 0.3077(11) 0.142(9) Uani 0.5 1 d . . P A 2
F6A F 0.9638(13) 0.2842(12) 0.2980(10) 0.186(12) Uani 0.5 1 d . . P B 2
F5A F 0.9366(17) 0.2303(10) 0.2399(12) 0.178(14) Uani 0.4 1 d . . P B 2
F7A F 1.0663(13) 0.3087(10) 0.2890(15) 0.203(13) Uani 0.4 1 d . . P B 2



#----------------------------------------------------------------------------#
#                   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 O1 2.114(3) . ?
Ru1 N3 2.116(4) . ?
Ru1 N4 2.138(3) . ?
Ru1 P1 2.2958(11) . ?
Ru1 P2 2.3476(11) . ?
Ru1 S1 2.3506(11) . ?
S1 C2 1.733(5) . ?
P2 C211 1.821(4) . ?
P2 C221 1.833(5) . ?
P2 C231 1.840(5) . ?
P1 C131 1.830(5) . ?
P1 C111 1.840(5) . ?
P1 C121 1.841(5) . ?
O1 C1 1.264(5) . ?
O2 C3 1.350(7) . ?
O2 C6 1.373(7) . ?
O3 C212 1.386(6) . ?
O3 C112 1.387(5) . ?
N2 C2 1.347(6) . ?
N2 C8 1.448(7) . ?
N2 C7 1.457(7) . ?
N1 C1 1.310(6) . ?
N1 C2 1.320(6) . ?
N4 C18 1.325(5) . ?
N4 C14 1.341(6) . ?
N3 C9 1.321(6) . ?
N3 C13 1.371(6) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C1 C3 1.458(7) . ?
C3 C4 1.342(7) . ?
C4 C5 1.399(10) . ?
C4 H4 0.93 . ?
C5 C6 1.323(10) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C18 C17 1.384(6) . ?
C18 H18 0.93 . ?
C17 C16 1.358(7) . ?
C17 H17 0.93 . ?
C16 C15 1.371(8) . ?
C16 H16 0.93 . ?
C15 C14 1.389(6) . ?
C15 H15 0.93 . ?
C14 C13 1.464(6) . ?
C13 C12 1.375(7) . ?
C12 C11 1.361(8) . ?
C12 H12 0.93 . ?
C11 C10 1.370(8) . ?
C11 H11 0.93 . ?
C10 C9 1.355(7) . ?
C10 H10 0.93 . ?
C9 H9 0.93 . ?
C221 C226 1.385(7) . ?
C221 C222 1.389(7) . ?
C222 C223 1.372(7) . ?
C222 H222 0.93 . ?
C223 C224 1.363(9) . ?
C223 H223 0.93 . ?
C224 C225 1.355(9) . ?
C224 H224 0.93 . ?
C225 C226 1.378(8) . ?
C225 H225 0.93 . ?
C226 H226 0.93 . ?
C231 C236 1.382(7) . ?
C231 C232 1.387(7) . ?
C236 C235 1.380(7) . ?
C236 H236 0.93 . ?
C235 C234 1.369(9) . ?
C235 H235 0.93 . ?
C234 C233 1.375(9) . ?
C234 H234 0.93 . ?
C233 C232 1.384(7) . ?
C233 H233 0.93 . ?
C232 H232 0.93 . ?
C211 C212 1.384(6) . ?
C211 C216 1.397(6) . ?
C212 C213 1.372(6) . ?
C213 C214 1.371(8) . ?
C213 H213 0.93 . ?
C214 C215 1.364(8) . ?
C214 H214 0.93 . ?
C215 C216 1.383(7) . ?
C215 H215 0.93 . ?
C216 H216 0.93 . ?
C121 C122 1.375(6) . ?
C121 C126 1.376(6) . ?
C126 C125 1.377(7) . ?
C126 H126 0.93 . ?
C125 C124 1.358(8) . ?
C125 H125 0.93 . ?
C124 C123 1.368(7) . ?
C124 H124 0.93 . ?
C123 C122 1.380(7) . ?
C123 H123 0.93 . ?
C122 H122 0.93 . ?
C131 C136 1.373(7) . ?
C131 C132 1.388(7) . ?
C132 C133 1.369(8) . ?
C132 H132 0.93 . ?
C133 C134 1.356(10) . ?
C133 H133 0.93 . ?
C134 C135 1.366(10) . ?
C134 H134 0.93 . ?
C135 C136 1.397(8) . ?
C135 H135 0.93 . ?
C136 H136 0.93 . ?
C111 C112 1.381(7) . ?
C111 C116 1.396(6) . ?
C116 C115 1.374(7) . ?
C116 H116 0.93 . ?
C115 C114 1.367(8) . ?
C115 H115 0.93 . ?
C114 C113 1.377(8) . ?
C114 H114 0.93 . ?
C113 C112 1.375(7) . ?
C113 H113 0.93 . ?
P3 F3 1.494(6) 3_655 ?
P3 F3 1.494(6) . ?
P3 F2 1.52(2) 3_655 ?
P3 F2 1.52(2) . ?
P3 F1A 1.549(10) . ?
P3 F1A 1.550(10) 3_655 ?
P3 F2A 1.59(2) 3_655 ?
P3 F2A 1.59(2) . ?
P3 F1 1.598(10) 3_655 ?
P3 F1 1.598(10) . ?
F1 F1 1.07(2) 3_655 ?
F1 F2 1.62(2) . ?
F2 F2A 0.81(3) . ?
P4 F6A 1.345(19) . ?
P4 F6A 1.345(19) 3_755 ?
P4 F5 1.45(3) . ?
P4 F5 1.45(3) 3_755 ?
P4 F7 1.483(12) . ?
P4 F4 1.486(16) . ?
P4 F5A 1.54(3) . ?
P4 F5A 1.54(3) 3_755 ?
P4 F6 1.746(18) 3_755 ?
P4 F6 1.746(18) . ?
P4 F7A 1.78(3) 3_755 ?
P4 F7A 1.78(3) . ?
F7 F7A 1.69(4) 3_755 ?
F7 F7A 1.69(4) . ?
F7 F6A 1.76(2) . ?
F7 F6A 1.76(2) 3_755 ?
F6 F6A 0.86(4) 3_755 ?
F5 F5A 0.93(3) . ?
F5 F7A 0.99(3) 3_755 ?
F5 F6A 1.68(4) . ?
F4 F5A 1.38(3) . ?
F4 F5A 1.38(3) 3_755 ?
F1A F1A 1.39(3) 3_655 ?

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
O1 Ru1 N3 85.12(12) . . ?
O1 Ru1 N4 82.59(12) . . ?
N3 Ru1 N4 77.42(14) . . ?
O1 Ru1 P1 175.60(8) . . ?
N3 Ru1 P1 93.54(10) . . ?
N4 Ru1 P1 93.03(9) . . ?
O1 Ru1 P2 84.31(8) . . ?
N3 Ru1 P2 99.34(11) . . ?
N4 Ru1 P2 166.72(9) . . ?
P1 Ru1 P2 100.05(4) . . ?
O1 Ru1 S1 90.91(9) . . ?
N3 Ru1 S1 166.30(11) . . ?
N4 Ru1 S1 89.08(9) . . ?
P1 Ru1 S1 89.43(4) . . ?
P2 Ru1 S1 93.30(4) . . ?
C2 S1 Ru1 104.13(17) . . ?
C211 P2 C221 102.5(2) . . ?
C211 P2 C231 101.1(2) . . ?
C221 P2 C231 100.4(2) . . ?
C211 P2 Ru1 122.11(14) . . ?
C221 P2 Ru1 111.72(14) . . ?
C231 P2 Ru1 116.02(16) . . ?
C131 P1 C111 101.2(2) . . ?
C131 P1 C121 102.3(2) . . ?
C111 P1 C121 98.0(2) . . ?
C131 P1 Ru1 107.58(15) . . ?
C111 P1 Ru1 122.81(15) . . ?
C121 P1 Ru1 121.65(15) . . ?
C1 O1 Ru1 127.6(3) . . ?
C3 O2 C6 105.3(5) . . ?
C212 O3 C112 117.9(4) . . ?
C2 N2 C8 123.3(4) . . ?
C2 N2 C7 119.5(5) . . ?
C8 N2 C7 117.2(5) . . ?
C1 N1 C2 127.5(4) . . ?
C18 N4 C14 118.1(4) . . ?
C18 N4 Ru1 127.7(3) . . ?
C14 N4 Ru1 113.0(3) . . ?
C9 N3 C13 116.4(4) . . ?
C9 N3 Ru1 130.3(3) . . ?
C13 N3 Ru1 113.3(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C2 N2 116.4(4) . . ?
N1 C2 S1 127.3(4) . . ?
N2 C2 S1 116.2(4) . . ?
O1 C1 N1 130.0(4) . . ?
O1 C1 C3 116.2(5) . . ?
N1 C1 C3 113.7(4) . . ?
C4 C3 O2 110.5(5) . . ?
C4 C3 C1 132.2(6) . . ?
O2 C3 C1 117.2(5) . . ?
C3 C4 C5 106.8(7) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
C6 C5 C4 106.6(6) . . ?
C6 C5 H5 126.7 . . ?
C4 C5 H5 126.7 . . ?
C5 C6 O2 110.8(6) . . ?
C5 C6 H6 124.6 . . ?
O2 C6 H6 124.6 . . ?
N4 C18 C17 123.1(5) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N4 C14 C15 121.4(4) . . ?
N4 C14 C13 116.0(4) . . ?
C15 C14 C13 122.3(5) . . ?
N3 C13 C12 121.1(4) . . ?
N3 C13 C14 116.1(4) . . ?
C12 C13 C14 122.5(4) . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C11 C10 117.8(5) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N3 C9 C10 124.5(5) . . ?
N3 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
C226 C221 C222 117.5(5) . . ?
C226 C221 P2 121.3(4) . . ?
C222 C221 P2 121.1(4) . . ?
C223 C222 C221 121.5(5) . . ?
C223 C222 H222 119.3 . . ?
C221 C222 H222 119.3 . . ?
C224 C223 C222 120.1(6) . . ?
C224 C223 H223 120 . . ?
C222 C223 H223 120 . . ?
C225 C224 C223 119.3(6) . . ?
C225 C224 H224 120.3 . . ?
C223 C224 H224 120.3 . . ?
C224 C225 C226 121.6(6) . . ?
C224 C225 H225 119.2 . . ?
C226 C225 H225 119.2 . . ?
C225 C226 C221 120.0(6) . . ?
C225 C226 H226 120 . . ?
C221 C226 H226 120 . . ?
C236 C231 C232 119.1(5) . . ?
C236 C231 P2 119.3(4) . . ?
C232 C231 P2 121.5(4) . . ?
C235 C236 C231 120.0(5) . . ?
C235 C236 H236 120 . . ?
C231 C236 H236 120 . . ?
C234 C235 C236 120.8(6) . . ?
C234 C235 H235 119.6 . . ?
C236 C235 H235 119.6 . . ?
C235 C234 C233 119.8(6) . . ?
C235 C234 H234 120.1 . . ?
C233 C234 H234 120.1 . . ?
C234 C233 C232 120.1(6) . . ?
C234 C233 H233 120 . . ?
C232 C233 H233 120 . . ?
C233 C232 C231 120.2(6) . . ?
C233 C232 H232 119.9 . . ?
C231 C232 H232 119.9 . . ?
C212 C211 C216 117.2(4) . . ?
C212 C211 P2 117.8(3) . . ?
C216 C211 P2 125.0(4) . . ?
C213 C212 C211 122.5(5) . . ?
C213 C212 O3 123.1(5) . . ?
C211 C212 O3 114.2(4) . . ?
C214 C213 C212 118.9(5) . . ?
C214 C213 H213 120.5 . . ?
C212 C213 H213 120.5 . . ?
C215 C214 C213 120.5(5) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C214 C215 C216 120.6(5) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C215 C216 C211 120.2(5) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C122 C121 C126 117.8(4) . . ?
C122 C121 P1 122.5(3) . . ?
C126 C121 P1 119.7(4) . . ?
C121 C126 C125 121.4(5) . . ?
C121 C126 H126 119.3 . . ?
C125 C126 H126 119.3 . . ?
C124 C125 C126 120.1(5) . . ?
C124 C125 H125 120 . . ?
C126 C125 H125 120 . . ?
C125 C124 C123 119.7(5) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C123 C122 120.2(5) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C121 C122 C123 120.9(5) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C136 C131 C132 119.6(5) . . ?
C136 C131 P1 121.5(4) . . ?
C132 C131 P1 118.2(4) . . ?
C133 C132 C131 120.1(6) . . ?
C133 C132 H132 119.9 . . ?
C131 C132 H132 119.9 . . ?
C134 C133 C132 120.0(7) . . ?
C134 C133 H133 120 . . ?
C132 C133 H133 120 . . ?
C133 C134 C135 121.5(6) . . ?
C133 C134 H134 119.3 . . ?
C135 C134 H134 119.3 . . ?
C134 C135 C136 119.0(7) . . ?
C134 C135 H135 120.5 . . ?
C136 C135 H135 120.5 . . ?
C131 C136 C135 119.8(6) . . ?
C131 C136 H136 120.1 . . ?
C135 C136 H136 120.1 . . ?
C112 C111 C116 116.6(4) . . ?
C112 C111 P1 120.3(3) . . ?
C116 C111 P1 122.9(4) . . ?
C115 C116 C111 120.9(5) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C114 C115 C116 121.0(5) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C115 C114 C113 119.3(5) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C112 C113 C114 119.4(5) . . ?
C112 C113 H113 120.3 . . ?
C114 C113 H113 120.3 . . ?
C113 C112 C111 122.6(5) . . ?
C113 C112 O3 118.6(4) . . ?
C111 C112 O3 118.7(4) . . ?
F3 P3 F3 160.3(9) 3_655 . ?
F3 P3 F2 81.0(9) 3_655 3_655 ?
F3 P3 F2 95.0(9) . 3_655 ?
F3 P3 F2 95.0(9) 3_655 . ?
F3 P3 F2 81.0(9) . . ?
F2 P3 F2 156.5(16) 3_655 . ?
F3 P3 F1A 125.5(7) 3_655 . ?
F3 P3 F1A 74.0(6) . . ?
F2 P3 F1A 110.2(10) 3_655 . ?
F2 P3 F1A 91.1(10) . . ?
F3 P3 F1A 74.0(6) 3_655 3_655 ?
F3 P3 F1A 125.5(8) . 3_655 ?
F2 P3 F1A 91.1(10) 3_655 3_655 ?
F2 P3 F1A 110.2(10) . 3_655 ?
F3 P3 F2A 99.8(10) 3_655 3_655 ?
F3 P3 F2A 85.1(11) . 3_655 ?
F2 P3 F2A 30.0(12) 3_655 3_655 ?
F2 P3 F2A 165.3(17) . 3_655 ?
F3 P3 F2A 85.1(11) 3_655 . ?
F3 P3 F2A 99.8(10) . . ?
F2 P3 F2A 165.3(17) 3_655 . ?
F2 P3 F2A 30.0(12) . . ?
F1A P3 F2A 74.1(11) . . ?
F1A P3 F2A 80.2(10) 3_655 . ?
F2A P3 F2A 151.3(17) 3_655 . ?
F3 P3 F1 89.6(10) 3_655 3_655 ?
F3 P3 F1 71.7(8) . 3_655 ?
F2 P3 F1 62.6(9) 3_655 3_655 ?
F2 P3 F1 94.4(10) . 3_655 ?
F3 P3 F1 71.7(8) 3_655 . ?
F3 P3 F1 89.6(10) . . ?
F2 P3 F1 94.4(10) 3_655 . ?
F2 P3 F1 62.6(9) . . ?
F1A P3 F1 151.2(9) . . ?
F1A P3 F1 143.9(9) 3_655 . ?
F2A P3 F1 122.6(10) 3_655 . ?
F2A P3 F1 86.0(9) . . ?
F1 P3 F1 39.1(9) 3_655 . ?
F1 F1 P3 70.4(4) 3_655 . ?
F1 F1 F2 115.1(19) 3_655 . ?
P3 F1 F2 56.5(8) . . ?
F2A F2 P3 80(3) . . ?
F2A F2 F1 123(4) . . ?
P3 F2 F1 61.0(8) . . ?
F6A P4 F5 73.9(16) . . ?
F6A P4 F5 106.1(17) 3_755 . ?
F5 P4 F5 180(2) . 3_755 ?
F6A P4 F7 77.1(11) . . ?
F6A P4 F7 77.1(11) 3_755 . ?
F5 P4 F7 90.0(11) . . ?
F5 P4 F7 90.0(11) 3_755 . ?
F6A P4 F4 102.9(11) . . ?
F6A P4 F4 102.9(11) 3_755 . ?
F5 P4 F4 90.0(11) . . ?
F5 P4 F4 90.0(11) 3_755 . ?
F7 P4 F4 180 . . ?
F6A P4 F5A 80.8(17) . . ?
F6A P4 F5A 114.9(16) 3_755 . ?
F5 P4 F5A 36.2(14) . . ?
F5 P4 F5A 143.8(17) 3_755 . ?
F7 P4 F5A 125.8(12) . . ?
F4 P4 F5A 54.2(12) . . ?
F5 P4 F5A 143.9(17) . 3_755 ?
F5 P4 F5A 36.2(14) 3_755 3_755 ?
F7 P4 F5A 125.8(12) . 3_755 ?
F4 P4 F5A 54.2(12) . 3_755 ?
F5 P4 F6 94.6(16) . 3_755 ?
F5 P4 F6 85.4(16) 3_755 3_755 ?
F7 P4 F6 96.6(6) . 3_755 ?
F4 P4 F6 83.4(6) . 3_755 ?
F6A P4 F6 158.2(17) . . ?
F6A P4 F6 28.7(17) 3_755 . ?
F5 P4 F6 85.4(16) . . ?
F5 P4 F6 94.6(16) 3_755 . ?
F7 P4 F6 96.6(6) . . ?
F4 P4 F6 83.4(6) . . ?
F5A P4 F6 86.5(14) . . ?
F5A P4 F6 85.8(12) 3_755 . ?
F6 P4 F6 166.9(12) 3_755 . ?
F6A P4 F7A 86.2(14) . 3_755 ?
F6A P4 F7A 81.6(14) 3_755 3_755 ?
F5 P4 F7A 33.8(11) . 3_755 ?
F5 P4 F7A 146.2(15) 3_755 3_755 ?
F7 P4 F7A 61.6(10) . 3_755 ?
F4 P4 F7A 118.4(10) . 3_755 ?
F5A P4 F7A 68.2(13) . 3_755 ?
F5A P4 F7A 158.2(16) 3_755 3_755 ?
F6 P4 F7A 114.1(12) 3_755 3_755 ?
F6 P4 F7A 72.6(12) . 3_755 ?
F6A P4 F7A 81.6(14) . . ?
F6A P4 F7A 86.2(14) 3_755 . ?
F5 P4 F7A 146.2(15) . . ?
F5 P4 F7A 33.8(11) 3_755 . ?
F7 P4 F7A 61.6(10) . . ?
F4 P4 F7A 118.4(10) . . ?
F5A P4 F7A 158.2(16) . . ?
F5A P4 F7A 68.2(13) 3_755 . ?
F6 P4 F7A 72.6(12) 3_755 . ?
F6 P4 F7A 114.1(12) . . ?
F7A P4 F7A 123(2) 3_755 . ?
P4 F7 F7A 67.9(8) . 3_755 ?
P4 F7 F7A 67.9(8) . . ?
F7A F7 F7A 135.9(16) 3_755 . ?
P4 F7 F6A 48.0(8) . . ?
F7A F7 F6A 77.3(13) 3_755 . ?
F7A F7 F6A 73.5(11) . . ?
P4 F7 F6A 48.0(8) . 3_755 ?
F6A F6 P4 49(2) 3_755 . ?
F5A F5 F7A 154(5) . 3_755 ?
F5A F5 P4 77(3) . . ?
F7A F5 P4 92(2) 3_755 . ?
F5A F5 F6A 87(4) . . ?
F7A F5 F6A 105(3) 3_755 . ?
P4 F5 F6A 50.3(13) . . ?
F5A F4 P4 64.9(12) . . ?
F5A F4 P4 64.9(12) 3_755 . ?
F1A F1A P3 63.3(5) 3_655 . ?
F2 F2A P3 70(3) . . ?
F6 F6A P4 103(3) 3_755 . ?
F6 F6A F5 134(4) 3_755 . ?
P4 F6A F5 55.8(12) . . ?
F6 F6A F7 131(4) 3_755 . ?
P4 F6A F7 55.0(9) . . ?
F5 F6A F7 73.9(13) . . ?
F5 F5A F4 127(4) . . ?
F5 F5A P4 66(2) . . ?
F4 F5A P4 60.9(16) . . ?
F5 F7A F7 98(3) 3_755 . ?
F5 F7A P4 54(2) 3_755 . ?
F7 F7A P4 50.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C2 N2 -162.3(5) . . . . ?
C1 N1 C2 S1 22.8(7) . . . . ?
C8 N2 C2 N1 -176.5(5) . . . . ?
C7 N2 C2 N1 3.7(7) . . . . ?
C8 N2 C2 S1 -1.1(7) . . . . ?
C7 N2 C2 S1 179.1(4) . . . . ?
Ru1 S1 C2 N1 -39.4(5) . . . . ?
Ru1 S1 C2 N2 145.7(3) . . . . ?
Ru1 O1 C1 N1 -22.5(7) . . . . ?
Ru1 O1 C1 C3 159.8(3) . . . . ?
C2 N1 C1 O1 16.2(8) . . . . ?
C2 N1 C1 C3 -166.0(5) . . . . ?
C6 O2 C3 C4 0.2(6) . . . . ?
C6 O2 C3 C1 -177.1(5) . . . . ?
O1 C1 C3 C4 -175.9(6) . . . . ?
N1 C1 C3 C4 6.0(8) . . . . ?
O1 C1 C3 O2 0.7(7) . . . . ?
N1 C1 C3 O2 -177.4(4) . . . . ?
O2 C3 C4 C5 -0.9(7) . . . . ?
C1 C3 C4 C5 175.9(6) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 O2 -1.2(9) . . . . ?
C3 O2 C6 C5 0.6(8) . . . . ?
C14 N4 C18 C17 -1.5(7) . . . . ?
Ru1 N4 C18 C17 165.0(4) . . . . ?
N4 C18 C17 C16 -0.4(8) . . . . ?
C18 C17 C16 C15 1.6(8) . . . . ?
C17 C16 C15 C14 -0.9(9) . . . . ?
C18 N4 C14 C15 2.2(7) . . . . ?
Ru1 N4 C14 C15 -166.2(4) . . . . ?
C18 N4 C14 C13 -172.6(4) . . . . ?
Ru1 N4 C14 C13 19.0(5) . . . . ?
C16 C15 C14 N4 -1.1(8) . . . . ?
C16 C15 C14 C13 173.4(5) . . . . ?
C9 N3 C13 C12 -3.3(7) . . . . ?
Ru1 N3 C13 C12 175.4(4) . . . . ?
C9 N3 C13 C14 171.6(4) . . . . ?
Ru1 N3 C13 C14 -9.7(5) . . . . ?
N4 C14 C13 N3 -6.4(6) . . . . ?
C15 C14 C13 N3 178.8(4) . . . . ?
N4 C14 C13 C12 168.4(5) . . . . ?
C15 C14 C13 C12 -6.4(8) . . . . ?
N3 C13 C12 C11 2.3(9) . . . . ?
C14 C13 C12 C11 -172.3(6) . . . . ?
C13 C12 C11 C10 0.6(10) . . . . ?
C12 C11 C10 C9 -2.3(10) . . . . ?
C13 N3 C9 C10 1.5(7) . . . . ?
Ru1 N3 C9 C10 -176.9(4) . . . . ?
C11 C10 C9 N3 1.2(9) . . . . ?
C211 P2 C221 C226 127.8(4) . . . . ?
C231 P2 C221 C226 23.8(4) . . . . ?
Ru1 P2 C221 C226 -99.8(4) . . . . ?
C211 P2 C221 C222 -57.0(4) . . . . ?
C231 P2 C221 C222 -161.0(4) . . . . ?
Ru1 P2 C221 C222 75.4(4) . . . . ?
C226 C221 C222 C223 -1.6(7) . . . . ?
P2 C221 C222 C223 -177.0(4) . . . . ?
C221 C222 C223 C224 2.5(8) . . . . ?
C222 C223 C224 C225 -1.5(10) . . . . ?
C223 C224 C225 C226 -0.3(10) . . . . ?
C224 C225 C226 C221 1.2(9) . . . . ?
C222 C221 C226 C225 -0.2(7) . . . . ?
P2 C221 C226 C225 175.2(4) . . . . ?
C211 P2 C231 C236 167.8(4) . . . . ?
C221 P2 C231 C236 -87.1(4) . . . . ?
Ru1 P2 C231 C236 33.4(4) . . . . ?
C211 P2 C231 C232 -15.2(5) . . . . ?
C221 P2 C231 C232 89.9(4) . . . . ?
Ru1 P2 C231 C232 -149.5(4) . . . . ?
C232 C231 C236 C235 -1.0(8) . . . . ?
P2 C231 C236 C235 176.1(4) . . . . ?
C231 C236 C235 C234 0.8(9) . . . . ?
C236 C235 C234 C233 -0.2(10) . . . . ?
C235 C234 C233 C232 -0.2(10) . . . . ?
C234 C233 C232 C231 0.0(9) . . . . ?
C236 C231 C232 C233 0.6(8) . . . . ?
P2 C231 C232 C233 -176.4(4) . . . . ?
C221 P2 C211 C212 176.1(4) . . . . ?
C231 P2 C211 C212 -80.5(4) . . . . ?
Ru1 P2 C211 C212 50.2(4) . . . . ?
C221 P2 C211 C216 -2.5(4) . . . . ?
C231 P2 C211 C216 100.9(4) . . . . ?
Ru1 P2 C211 C216 -128.4(4) . . . . ?
C216 C211 C212 C213 4.3(7) . . . . ?
P2 C211 C212 C213 -174.4(4) . . . . ?
C216 C211 C212 O3 -171.2(4) . . . . ?
P2 C211 C212 O3 10.1(5) . . . . ?
C112 O3 C212 C213 37.5(6) . . . . ?
C112 O3 C212 C211 -147.0(4) . . . . ?
C211 C212 C213 C214 -1.5(8) . . . . ?
O3 C212 C213 C214 173.6(4) . . . . ?
C212 C213 C214 C215 -2.5(8) . . . . ?
C213 C214 C215 C216 3.5(8) . . . . ?
C214 C215 C216 C211 -0.4(8) . . . . ?
C212 C211 C216 C215 -3.3(7) . . . . ?
P2 C211 C216 C215 175.3(4) . . . . ?
C131 P1 C121 C122 -128.8(4) . . . . ?
C111 P1 C121 C122 127.8(4) . . . . ?
Ru1 P1 C121 C122 -9.0(4) . . . . ?
C131 P1 C121 C126 50.0(4) . . . . ?
C111 P1 C121 C126 -53.3(4) . . . . ?
Ru1 P1 C121 C126 169.9(3) . . . . ?
C122 C121 C126 C125 1.6(7) . . . . ?
P1 C121 C126 C125 -177.3(4) . . . . ?
C121 C126 C125 C124 -0.5(8) . . . . ?
C126 C125 C124 C123 -1.0(8) . . . . ?
C125 C124 C123 C122 1.3(8) . . . . ?
C126 C121 C122 C123 -1.3(7) . . . . ?
P1 C121 C122 C123 177.6(4) . . . . ?
C124 C123 C122 C121 -0.2(8) . . . . ?
C111 P1 C131 C136 133.1(4) . . . . ?
C121 P1 C131 C136 32.3(4) . . . . ?
Ru1 P1 C131 C136 -97.0(4) . . . . ?
C111 P1 C131 C132 -56.2(4) . . . . ?
C121 P1 C131 C132 -157.0(4) . . . . ?
Ru1 P1 C131 C132 73.7(4) . . . . ?
C136 C131 C132 C133 -0.3(7) . . . . ?
P1 C131 C132 C133 -171.2(4) . . . . ?
C131 C132 C133 C134 0.6(8) . . . . ?
C132 C133 C134 C135 -1.1(10) . . . . ?
C133 C134 C135 C136 1.1(10) . . . . ?
C132 C131 C136 C135 0.3(8) . . . . ?
P1 C131 C136 C135 170.9(4) . . . . ?
C134 C135 C136 C131 -0.7(9) . . . . ?
C131 P1 C111 C112 168.7(4) . . . . ?
C121 P1 C111 C112 -86.9(4) . . . . ?
Ru1 P1 C111 C112 49.2(4) . . . . ?
C131 P1 C111 C116 -17.0(5) . . . . ?
C121 P1 C111 C116 87.3(4) . . . . ?
Ru1 P1 C111 C116 -136.6(4) . . . . ?
C112 C111 C116 C115 -0.1(8) . . . . ?
P1 C111 C116 C115 -174.5(4) . . . . ?
C111 C116 C115 C114 -1.7(9) . . . . ?
C116 C115 C114 C113 0.9(9) . . . . ?
C115 C114 C113 C112 1.6(9) . . . . ?
C114 C113 C112 C111 -3.5(8) . . . . ?
C114 C113 C112 O3 -179.6(5) . . . . ?
C116 C111 C112 C113 2.7(7) . . . . ?
P1 C111 C112 C113 177.3(4) . . . . ?
C116 C111 C112 O3 178.8(4) . . . . ?
P1 C111 C112 O3 -6.6(6) . . . . ?
C212 O3 C112 C113 -92.7(5) . . . . ?
C212 O3 C112 C111 91.0(5) . . . . ?
F3 P3 F1 F1 113(2) 3_655 . . 3_655 ?
F3 P3 F1 F1 -61(2) . . . 3_655 ?
F2 P3 F1 F1 34(3) 3_655 . . 3_655 ?
F2 P3 F1 F1 -141(3) . . . 3_655 ?
F1A P3 F1 F1 -115(2) . . . 3_655 ?
F1A P3 F1 F1 132(2) 3_655 . . 3_655 ?
F2A P3 F1 F1 23(3) 3_655 . . 3_655 ?
F2A P3 F1 F1 -161(3) . . . 3_655 ?
F3 P3 F1 F2 -105.9(11) 3_655 . . . ?
F3 P3 F1 F2 80.1(11) . . . . ?
F2 P3 F1 F2 175.0(5) 3_655 . . . ?
F1A P3 F1 F2 26(2) . . . . ?
F1A P3 F1 F2 -87.1(17) 3_655 . . . ?
F2A P3 F1 F2 164(2) 3_655 . . . ?
F2A P3 F1 F2 -19.7(18) . . . . ?
F1 P3 F1 F2 141(3) 3_655 . . . ?
F3 P3 F2 F2A -71(3) 3_655 . . . ?
F3 P3 F2 F2A 128(3) . . . . ?
F2 P3 F2 F2A -150(3) 3_655 . . . ?
F1A P3 F2 F2A 54(3) . . . . ?
F1A P3 F2 F2A 3(4) 3_655 . . . ?
F2A P3 F2 F2A 108(6) 3_655 . . . ?
F1 P3 F2 F2A -161(3) 3_655 . . . ?
F1 P3 F2 F2A -138(4) . . . . ?
F3 P3 F2 F1 66.4(10) 3_655 . . . ?
F3 P3 F2 F1 -94.2(11) . . . . ?
F2 P3 F2 F1 -12.5(9) 3_655 . . . ?
F1A P3 F2 F1 -167.8(11) . . . . ?
F1A P3 F2 F1 141.1(11) 3_655 . . . ?
F2A P3 F2 F1 -114(4) 3_655 . . . ?
F2A P3 F2 F1 138(4) . . . . ?
F1 P3 F2 F1 -23.6(17) 3_655 . . . ?
F1 F1 F2 F2A 94(5) 3_655 . . . ?
P3 F1 F2 F2A 53(4) . . . . ?
F1 F1 F2 P3 41(2) 3_655 . . . ?
F6A P4 F7 F7A -92.7(15) . . . 3_755 ?
F6A P4 F7 F7A 87.3(15) 3_755 . . 3_755 ?
F5 P4 F7 F7A -19.2(18) . . . 3_755 ?
F5 P4 F7 F7A 160.8(18) 3_755 . . 3_755 ?
F5A P4 F7 F7A -24.3(18) . . . 3_755 ?
F5A P4 F7 F7A 155.7(18) 3_755 . . 3_755 ?
F6 P4 F7 F7A -113.8(13) 3_755 . . 3_755 ?
F6 P4 F7 F7A 66.2(13) . . . 3_755 ?
F7A P4 F7 F7A 180.001(3) . . . 3_755 ?
F6A P4 F7 F7A 87.3(15) . . . . ?
F6A P4 F7 F7A -92.7(15) 3_755 . . . ?
F5 P4 F7 F7A 160.8(18) . . . . ?
F5 P4 F7 F7A -19.2(18) 3_755 . . . ?
F5A P4 F7 F7A 155.7(18) . . . . ?
F5A P4 F7 F7A -24.3(18) 3_755 . . . ?
F6 P4 F7 F7A 66.2(13) 3_755 . . . ?
F6 P4 F7 F7A -113.8(13) . . . . ?
F7A P4 F7 F7A 179.999(3) 3_755 . . . ?
F6A P4 F7 F6A 180.000(4) 3_755 . . . ?
F5 P4 F7 F6A 73.5(17) . . . . ?
F5 P4 F7 F6A -106.5(17) 3_755 . . . ?
F5A P4 F7 F6A 68.4(18) . . . . ?
F5A P4 F7 F6A -111.6(18) 3_755 . . . ?
F6 P4 F7 F6A -21.2(18) 3_755 . . . ?
F6 P4 F7 F6A 158.8(18) . . . . ?
F7A P4 F7 F6A 92.7(15) 3_755 . . . ?
F7A P4 F7 F6A -87.3(15) . . . . ?
F6A P4 F7 F6A 180.000(3) . . . 3_755 ?
F5 P4 F7 F6A -106.5(17) . . . 3_755 ?
F5 P4 F7 F6A 73.5(17) 3_755 . . 3_755 ?
F5A P4 F7 F6A -111.6(18) . . . 3_755 ?
F5A P4 F7 F6A 68.4(18) 3_755 . . 3_755 ?
F6 P4 F7 F6A 158.8(18) 3_755 . . 3_755 ?
F6 P4 F7 F6A -21.2(18) . . . 3_755 ?
F7A P4 F7 F6A -87.3(15) 3_755 . . 3_755 ?
F7A P4 F7 F6A 92.7(15) . . . 3_755 ?
F6A P4 F6 F6A 119(6) . . . 3_755 ?
F5 P4 F6 F6A 137(3) . . . 3_755 ?
F5 P4 F6 F6A -43(4) 3_755 . . 3_755 ?
F7 P4 F6 F6A 47(3) . . . 3_755 ?
F4 P4 F6 F6A -133(3) . . . 3_755 ?
F5A P4 F6 F6A 173(4) . . . 3_755 ?
F5A P4 F6 F6A -78(4) 3_755 . . 3_755 ?
F6 P4 F6 F6A -133(3) 3_755 . . 3_755 ?
F7A P4 F6 F6A 105(3) 3_755 . . 3_755 ?
F7A P4 F6 F6A -15(4) . . . 3_755 ?
F6A P4 F5 F5A -96(3) . . . . ?
F6A P4 F5 F5A 110(3) 3_755 . . . ?
F7 P4 F5 F5A -173(3) . . . . ?
F4 P4 F5 F5A 7(3) . . . . ?
F5A P4 F5 F5A 14(6) 3_755 . . . ?
F6 P4 F5 F5A -76(3) 3_755 . . . ?
F6 P4 F5 F5A 90(3) . . . . ?
F7A P4 F5 F5A 156(5) 3_755 . . . ?
F7A P4 F5 F5A -142(3) . . . . ?
F6A P4 F5 F7A 108(3) . . . 3_755 ?
F6A P4 F5 F7A -45(3) 3_755 . . 3_755 ?
F7 P4 F5 F7A 31(3) . . . 3_755 ?
F4 P4 F5 F7A -149(3) . . . 3_755 ?
F5A P4 F5 F7A -156(5) . . . 3_755 ?
F5A P4 F5 F7A -142(3) 3_755 . . 3_755 ?
F6 P4 F5 F7A 128(3) 3_755 . . 3_755 ?
F6 P4 F5 F7A -65(3) . . . 3_755 ?
F7A P4 F5 F7A 63(6) . . . 3_755 ?
F6A P4 F5 F6A -153(2) 3_755 . . . ?
F7 P4 F5 F6A -76.5(13) . . . . ?
F4 P4 F5 F6A 103.5(13) . . . . ?
F5A P4 F5 F6A 96(3) . . . . ?
F5A P4 F5 F6A 110(3) 3_755 . . . ?
F6 P4 F5 F6A 20.0(17) 3_755 . . . ?
F6 P4 F5 F6A -173.1(13) . . . . ?
F7A P4 F5 F6A -108(3) 3_755 . . . ?
F7A P4 F5 F6A -45(4) . . . . ?
F6A P4 F4 F5A 68.4(18) . . . . ?
F6A P4 F4 F5A -111.6(18) 3_755 . . . ?
F5 P4 F4 F5A -5(2) . . . . ?
F5 P4 F4 F5A 175(2) 3_755 . . . ?
F5A P4 F4 F5A 180.0000(10) 3_755 . . . ?
F6 P4 F4 F5A 89.6(15) 3_755 . . . ?
F6 P4 F4 F5A -90.4(15) . . . . ?
F7A P4 F4 F5A -24.3(18) 3_755 . . . ?
F7A P4 F4 F5A 155.7(18) . . . . ?
F6A P4 F4 F5A -111.6(18) . . . 3_755 ?
F6A P4 F4 F5A 68.4(18) 3_755 . . 3_755 ?
F5 P4 F4 F5A 175(2) . . . 3_755 ?
F5 P4 F4 F5A -5(2) 3_755 . . 3_755 ?
F5A P4 F4 F5A 180.0000(10) . . . 3_755 ?
F6 P4 F4 F5A -90.4(15) 3_755 . . 3_755 ?
F6 P4 F4 F5A 89.6(15) . . . 3_755 ?
F7A P4 F4 F5A 155.7(18) 3_755 . . 3_755 ?
F7A P4 F4 F5A -24.3(18) . . . 3_755 ?
F3 P3 F1A F1A -17.7(16) 3_655 . . 3_655 ?
F3 P3 F1A F1A 165.1(14) . . . 3_655 ?
F2 P3 F1A F1A 75.6(15) 3_655 . . 3_655 ?
F2 P3 F1A F1A -114.6(15) . . . 3_655 ?
F2A P3 F1A F1A 77.4(15) 3_655 . . 3_655 ?
F2A P3 F1A F1A -89.6(15) . . . 3_655 ?
F1 P3 F1A F1A 146.5(12) 3_655 . . 3_655 ?
F1 P3 F1A F1A -137.5(14) . . . 3_655 ?
F1 F2 F2A P3 -45(3) . . . . ?
F3 P3 F2A F2 109(3) 3_655 . . . ?
F3 P3 F2A F2 -52(3) . . . . ?
F2 P3 F2A F2 129(4) 3_655 . . . ?
F1A P3 F2A F2 -122(4) . . . . ?
F1A P3 F2A F2 -177(3) 3_655 . . . ?
F2A P3 F2A F2 -150(4) 3_655 . . . ?
F1 P3 F2A F2 22(4) 3_655 . . . ?
F1 P3 F2A F2 37(3) . . . . ?
F6A P4 F6A F6 -132(3) 3_755 . . 3_755 ?
F5 P4 F6A F6 135(4) . . . 3_755 ?
F5 P4 F6A F6 -45(3) 3_755 . . 3_755 ?
F7 P4 F6A F6 -132(3) . . . 3_755 ?
F4 P4 F6A F6 48(3) . . . 3_755 ?
F5A P4 F6A F6 98(3) . . . 3_755 ?
F5A P4 F6A F6 -8(4) 3_755 . . 3_755 ?
F6 P4 F6A F6 153(2) . . . 3_755 ?
F7A P4 F6A F6 167(3) 3_755 . . 3_755 ?
F7A P4 F6A F6 -69(3) . . . 3_755 ?
F6A P4 F6A F5 93.8(14) 3_755 . . . ?
F5 P4 F6A F5 180(2) 3_755 . . . ?
F7 P4 F6A F5 93.8(14) . . . . ?
F4 P4 F6A F5 -86.2(14) . . . . ?
F5A P4 F6A F5 -36.4(15) . . . . ?
F5A P4 F6A F5 -142(2) 3_755 . . . ?
F6 P4 F6A F5 -135(4) 3_755 . . . ?
F6 P4 F6A F5 19(4) . . . . ?
F7A P4 F6A F5 32.1(11) 3_755 . . . ?
F7A P4 F6A F5 156(2) . . . . ?
F6A P4 F6A F7 0.000(5) 3_755 . . . ?
F5 P4 F6A F7 -93.8(14) . . . . ?
F5 P4 F6A F7 86.2(11) 3_755 . . . ?
F4 P4 F6A F7 180.000(3) . . . . ?
F5A P4 F6A F7 -130.2(12) . . . . ?
F5A P4 F6A F7 123.8(13) 3_755 . . . ?
F6 P4 F6A F7 132(3) 3_755 . . . ?
F6 P4 F6A F7 -75(3) . . . . ?
F7A P4 F6A F7 -61.7(10) 3_755 . . . ?
F7A P4 F6A F7 62.7(11) . . . . ?
F5A F5 F6A F6 3(6) . . . 3_755 ?
F7A F5 F6A F6 -154(5) 3_755 . . 3_755 ?
P4 F5 F6A F6 -74(5) . . . 3_755 ?
F5A F5 F6A P4 76(3) . . . . ?
F7A F5 F6A P4 -80(2) 3_755 . . . ?
F5A F5 F6A F7 135(3) . . . . ?
F7A F5 F6A F7 -22(2) 3_755 . . . ?
P4 F5 F6A F7 58.3(8) . . . . ?
P4 F7 F6A F6 75(4) . . . 3_755 ?
F7A F7 F6A F6 147(4) 3_755 . . 3_755 ?
F7A F7 F6A F6 0(4) . . . 3_755 ?
F6A F7 F6A F6 75(4) 3_755 . . 3_755 ?
F7A F7 F6A P4 71.6(10) 3_755 . . . ?
F7A F7 F6A P4 -74.9(12) . . . . ?
F6A F7 F6A P4 0.000(2) 3_755 . . . ?
P4 F7 F6A F5 -59.2(13) . . . . ?
F7A F7 F6A F5 12.4(14) 3_755 . . . ?
F7A F7 F6A F5 -134.1(19) . . . . ?
F6A F7 F6A F5 -59.2(13) 3_755 . . . ?
F7A F5 F5A F4 59(13) 3_755 . . . ?
P4 F5 F5A F4 -9(4) . . . . ?
F6A F5 F5A F4 -59(4) . . . . ?
F7A F5 F5A P4 68(11) 3_755 . . . ?
F6A F5 F5A P4 -50.0(10) . . . . ?
F5A F4 F5A F5 10(4) 3_755 . . . ?
P4 F4 F5A F5 10(4) . . . . ?
F5A F4 F5A P4 0.0000(10) 3_755 . . . ?
F6A P4 F5A F5 75(3) . . . . ?
F6A P4 F5A F5 -83(3) 3_755 . . . ?
F5 P4 F5A F5 180.0(5) 3_755 . . . ?
F7 P4 F5A F5 9(4) . . . . ?
F4 P4 F5A F5 -171(4) . . . . ?
F5A P4 F5A F5 -171(4) 3_755 . . . ?
F6 P4 F5A F5 104(3) 3_755 . . . ?
F6 P4 F5A F5 -87(3) . . . . ?
F7A P4 F5A F5 -14(3) 3_755 . . . ?
F7A P4 F5A F5 112(4) . . . . ?
F6A P4 F5A F4 -113.4(14) . . . . ?
F6A P4 F5A F4 88.2(16) 3_755 . . . ?
F5 P4 F5A F4 171(4) . . . . ?
F5 P4 F5A F4 -9(4) 3_755 . . . ?
F7 P4 F5A F4 180 . . . . ?
F5A P4 F5A F4 0.0000(10) 3_755 . . . ?
F6 P4 F5A F4 -84.9(11) 3_755 . . . ?
F6 P4 F5A F4 84.4(9) . . . . ?
F7A P4 F5A F4 157.1(17) 3_755 . . . ?
F7A P4 F5A F4 -77(5) . . . . ?
P4 F7 F7A F5 29(2) . . . 3_755 ?
F7A F7 F7A F5 29(2) 3_755 . . 3_755 ?
F6A F7 F7A F5 80(2) . . . 3_755 ?
F6A F7 F7A F5 -21(2) 3_755 . . 3_755 ?
F7A F7 F7A P4 0.001(2) 3_755 . . . ?
F6A F7 F7A P4 50.7(8) . . . . ?
F6A F7 F7A P4 -49.5(8) 3_755 . . . ?
F6A P4 F7A F5 136(3) . . . 3_755 ?
F6A P4 F7A F5 -66(3) 3_755 . . 3_755 ?
F5 P4 F7A F5 -180(2) . . . 3_755 ?
F7 P4 F7A F5 -144(3) . . . 3_755 ?
F4 P4 F7A F5 36(3) . . . 3_755 ?
F5A P4 F7A F5 100(5) . . . 3_755 ?
F5A P4 F7A F5 15(3) 3_755 . . 3_755 ?
F6 P4 F7A F5 108(3) 3_755 . . 3_755 ?
F6 P4 F7A F5 -59(3) . . . 3_755 ?
F7A P4 F7A F5 -144(3) 3_755 . . 3_755 ?
F6A P4 F7A F7 -79.8(13) . . . . ?
F6A P4 F7A F7 77.3(12) 3_755 . . . ?
F5 P4 F7A F7 -36(4) . . . . ?
F5 P4 F7A F7 144(3) 3_755 . . . ?
F4 P4 F7A F7 180.000(2) . . . . ?
F5A P4 F7A F7 -116(4) . . . . ?
F5A P4 F7A F7 159.0(16) 3_755 . . . ?
F6 P4 F7A F7 -107.8(10) 3_755 . . . ?
F6 P4 F7A F7 84.3(9) . . . . ?
F7A P4 F7A F7 -0.0010(10) 3_755 . . . ?





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