# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2320423'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 F3 N O6 Ru2 S'
_chemical_formula_weight         621.51

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'
F F 0.0171 0.0103 '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                   8.9719(4)
_cell_length_b                   10.3691(5)
_cell_length_c                   11.3983(5)
_cell_angle_alpha                92.9110(10)
_cell_angle_beta                 104.6700(10)
_cell_angle_gamma                96.868(2)
_cell_volume                     1014.83(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.369
_cell_measurement_theta_max      30.586

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.653
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1679 (selected reflections only, before parameter refinement)
 R(int) =  0.0510 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13509
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3970
_reflns_number_gt                3786
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.5274P] 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         3970
_refine_ls_number_parameters     346
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.003
_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 0.82559(2) 0.23425(2) 0.67224(2) 0.01301(6) Uani 1 1 d . . . . .
Ru2 Ru 0.59696(2) 0.36709(2) 0.71184(2) 0.01689(6) Uani 1 1 d . . . . .
C1 C 0.7081(3) 0.1247(3) 0.5363(2) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.4352(3) 0.2903(3) 0.5788(2) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.7314(3) 0.3907(2) 0.5921(2) 0.0169(5) Uani 1 1 d . . . . .
O1 O 0.6389(3) 0.0557(2) 0.45425(18) 0.0399(6) Uani 1 1 d . . . . .
O2 O 0.3376(2) 0.2434(2) 0.49797(18) 0.0339(5) Uani 1 1 d . . . . .
O3 O 0.7546(2) 0.46180(18) 0.52108(16) 0.0248(4) Uani 1 1 d . . . . .
C4 C 0.6500(3) 0.1895(2) 0.7475(2) 0.0186(5) Uani 1 1 d . . . . .
N1 N 0.5950(3) 0.0926(2) 0.79701(19) 0.0252(5) Uani 1 1 d . . . . .
C5 C 0.6658(4) -0.0282(3) 0.8131(3) 0.0369(8) Uani 1 1 d . . . . .
H5A H 0.7401 -0.0309 0.7634 0.055 Uiso 1 1 calc R U . . .
H5B H 0.5844 -0.1035 0.7878 0.055 Uiso 1 1 calc R U . . .
H5C H 0.7201 -0.0307 0.8990 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4570(4) 0.0958(3) 0.8447(3) 0.0382(8) Uani 1 1 d . . . . .
H6A H 0.4899 0.1097 0.9337 0.057 Uiso 1 1 calc R U . . .
H6B H 0.3883 0.0127 0.8205 0.057 Uiso 1 1 calc R U . . .
H6C H 0.4010 0.1669 0.8115 0.057 Uiso 1 1 calc R U . . .
C101 C 1.0303(4) 0.1427(3) 0.7701(3) 0.0360(7) Uani 1 1 d . . . . .
H101 H 1.0281 0.0515 0.7951 0.043 Uiso 1 1 calc R U . . .
C102 C 1.0249(3) 0.2547(3) 0.8431(2) 0.0336(7) Uani 1 1 d . . . . .
H102 H 1.0150 0.2570 0.9286 0.040 Uiso 1 1 calc R U . . .
C103 C 1.0448(3) 0.3636(3) 0.7771(3) 0.0315(7) Uani 1 1 d . . . . .
H103 H 1.0514 0.4567 0.8079 0.038 Uiso 1 1 calc R U . . .
C104 C 1.0671(3) 0.3203(3) 0.6649(3) 0.0274(6) Uani 1 1 d . . . . .
H104 H 1.0925 0.3770 0.6023 0.033 Uiso 1 1 calc R U . . .
C105 C 1.0558(3) 0.1850(3) 0.6592(3) 0.0298(6) Uani 1 1 d . . . . .
H105 H 1.0743 0.1280 0.5923 0.036 Uiso 1 1 calc R U . . .
C201 C 0.5016(5) 0.5494(4) 0.7498(3) 0.0583(13) Uani 1 1 d . . . . .
H201 H 0.4242 0.5917 0.6902 0.070 Uiso 1 1 calc R U . . .
C202 C 0.4667(4) 0.4550(4) 0.8290(3) 0.0525(11) Uani 1 1 d . . . . .
H202 H 0.3602 0.4201 0.8348 0.063 Uiso 1 1 calc R U . . .
C203 C 0.6064(4) 0.4319(3) 0.9069(2) 0.0303(6) Uani 1 1 d . . . . .
H203 H 0.6173 0.3750 0.9760 0.036 Uiso 1 1 calc R U . . .
C204 C 0.7288(3) 0.5069(3) 0.8748(2) 0.0252(6) Uani 1 1 d . . . . .
H204 H 0.8419 0.5124 0.9170 0.030 Uiso 1 1 calc R U . . .
C205 C 0.6633(5) 0.5818(3) 0.7792(3) 0.0392(8) Uani 1 1 d . . . . .
H205 H 0.7220 0.6492 0.7421 0.047 Uiso 1 1 calc R U . . .
C301 C 0.9251(10) 0.2325(9) 0.2896(7) 0.0327(18) Uani 0.564(4) 1 d D U P A 1
F1 F 0.8634(8) 0.1302(8) 0.3377(8) 0.0436(18) Uani 0.564(4) 1 d D U P A 1
F2 F 0.9132(9) 0.3398(4) 0.3493(4) 0.0685(16) Uani 0.564(4) 1 d D U P A 1
F3 F 1.0759(5) 0.2215(6) 0.3090(4) 0.0781(16) Uani 0.564(4) 1 d D U P A 1
S1 S 0.8353(3) 0.22899(15) 0.12894(14) 0.0172(4) Uani 0.564(4) 1 d D U P A 1
O11 O 0.910(2) 0.3417(11) 0.0896(17) 0.024(2) Uani 0.564(4) 1 d D U P A 1
O12 O 0.8626(7) 0.1077(4) 0.0808(4) 0.0426(12) Uani 0.564(4) 1 d D U P A 1
O13 O 0.6764(4) 0.2363(4) 0.1262(4) 0.0437(11) Uani 0.564(4) 1 d D U P A 1
C311 C 0.9042(12) 0.2453(11) 0.2948(8) 0.028(2) Uani 0.436(4) 1 d D U P A 2
F11 F 0.9218(9) 0.1373(9) 0.3526(9) 0.0308(16) Uani 0.436(4) 1 d D U P A 2
F12 F 0.7721(7) 0.2832(5) 0.3054(5) 0.0553(15) Uani 0.436(4) 1 d D U P A 2
F13 F 1.0177(8) 0.3337(6) 0.3566(5) 0.0512(16) Uani 0.436(4) 1 d D U P A 2
S11 S 0.9067(4) 0.2204(2) 0.13668(19) 0.0224(5) Uani 0.436(4) 1 d D U P A 2
O21 O 0.918(3) 0.3515(14) 0.102(2) 0.026(3) Uani 0.436(4) 1 d D U P A 2
O22 O 1.0467(7) 0.1634(5) 0.1451(5) 0.0468(15) Uani 0.436(4) 1 d D U P A 2
O23 O 0.7658(9) 0.1373(7) 0.0844(5) 0.058(2) Uani 0.436(4) 1 d D 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 C1 1.873(3) . ?
Ru1 C4 1.995(2) . ?
Ru1 C3 2.066(2) . ?
Ru1 C105 2.225(3) . ?
Ru1 C101 2.237(3) . ?
Ru1 C103 2.261(3) . ?
Ru1 C104 2.266(3) . ?
Ru1 C102 2.266(3) . ?
Ru1 Ru2 2.7186(3) . ?
Ru2 C2 1.878(3) . ?
Ru2 C4 1.992(3) . ?
Ru2 C3 2.043(2) . ?
Ru2 C202 2.214(3) . ?
Ru2 C201 2.233(3) . ?
Ru2 C203 2.267(3) . ?
Ru2 C204 2.270(2) . ?
Ru2 C205 2.276(3) . ?
C1 O1 1.142(3) . ?
C2 O2 1.138(3) . ?
C3 O3 1.163(3) . ?
C4 N1 1.285(3) . ?
N1 C5 1.470(4) . ?
N1 C6 1.476(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C101 C102 1.407(5) . ?
C101 C105 1.422(4) . ?
C101 H101 1.0000 . ?
C102 C103 1.406(5) . ?
C102 H102 1.0000 . ?
C103 C104 1.403(4) . ?
C103 H103 1.0000 . ?
C104 C105 1.392(4) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.398(6) . ?
C201 C202 1.425(6) . ?
C201 H201 1.0000 . ?
C202 C203 1.396(5) . ?
C202 H202 1.0000 . ?
C203 C204 1.405(4) . ?
C203 H203 1.0000 . ?
C204 C205 1.417(4) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F2 1.303(9) . ?
C301 F3 1.335(9) . ?
C301 F1 1.343(9) . ?
C301 S1 1.801(8) . ?
S1 O12 1.419(4) . ?
S1 O11 1.428(9) . ?
S1 O13 1.429(4) . ?
C311 F13 1.312(10) . ?
C311 F12 1.324(11) . ?
C311 F11 1.333(10) . ?
C311 S11 1.814(9) . ?
S11 O23 1.415(6) . ?
S11 O21 1.435(11) . ?
S11 O22 1.435(6) . ?

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
C1 Ru1 C4 86.77(10) . . ?
C1 Ru1 C3 89.25(11) . . ?
C4 Ru1 C3 93.04(10) . . ?
C1 Ru1 C105 95.90(11) . . ?
C4 Ru1 C105 144.51(11) . . ?
C3 Ru1 C105 122.32(11) . . ?
C1 Ru1 C101 110.20(13) . . ?
C4 Ru1 C101 109.08(11) . . ?
C3 Ru1 C101 150.83(10) . . ?
C105 Ru1 C101 37.16(11) . . ?
C1 Ru1 C103 152.21(12) . . ?
C4 Ru1 C103 120.87(10) . . ?
C3 Ru1 C103 91.84(10) . . ?
C105 Ru1 C103 60.46(10) . . ?
C101 Ru1 C103 60.75(11) . . ?
C1 Ru1 C104 116.12(11) . . ?
C4 Ru1 C104 156.77(10) . . ?
C3 Ru1 C104 91.29(10) . . ?
C105 Ru1 C104 36.10(11) . . ?
C101 Ru1 C104 60.96(10) . . ?
C103 Ru1 C104 36.10(11) . . ?
C1 Ru1 C102 146.04(12) . . ?
C4 Ru1 C102 98.66(10) . . ?
C3 Ru1 C102 123.59(11) . . ?
C105 Ru1 C102 60.88(10) . . ?
C101 Ru1 C102 36.39(12) . . ?
C103 Ru1 C102 36.20(12) . . ?
C104 Ru1 C102 60.40(10) . . ?
C1 Ru1 Ru2 98.56(9) . . ?
C4 Ru1 Ru2 46.98(8) . . ?
C3 Ru1 Ru2 48.21(7) . . ?
C105 Ru1 Ru2 162.38(8) . . ?
C101 Ru1 Ru2 142.01(9) . . ?
C103 Ru1 Ru2 102.80(7) . . ?
C104 Ru1 Ru2 126.87(8) . . ?
C102 Ru1 Ru2 109.66(8) . . ?
C2 Ru2 C4 88.60(11) . . ?
C2 Ru2 C3 86.92(10) . . ?
C4 Ru2 C3 93.82(10) . . ?
C2 Ru2 C202 101.68(11) . . ?
C4 Ru2 C202 116.05(15) . . ?
C3 Ru2 C202 148.84(14) . . ?
C2 Ru2 C201 99.32(13) . . ?
C4 Ru2 C201 153.23(14) . . ?
C3 Ru2 C201 112.00(15) . . ?
C202 Ru2 C201 37.38(17) . . ?
C2 Ru2 C203 133.19(11) . . ?
C4 Ru2 C203 95.03(10) . . ?
C3 Ru2 C203 139.01(10) . . ?
C202 Ru2 C203 36.26(12) . . ?
C201 Ru2 C203 61.01(12) . . ?
C2 Ru2 C204 159.75(11) . . ?
C4 Ru2 C204 107.71(10) . . ?
C3 Ru2 C204 103.42(10) . . ?
C202 Ru2 C204 60.72(11) . . ?
C201 Ru2 C204 60.77(12) . . ?
C203 Ru2 C204 36.06(10) . . ?
C2 Ru2 C205 128.22(13) . . ?
C4 Ru2 C205 143.15(11) . . ?
C3 Ru2 C205 90.09(11) . . ?
C202 Ru2 C205 60.96(14) . . ?
C201 Ru2 C205 36.12(15) . . ?
C203 Ru2 C205 60.33(11) . . ?
C204 Ru2 C205 36.32(11) . . ?
C2 Ru2 Ru1 98.36(8) . . ?
C4 Ru2 Ru1 47.07(7) . . ?
C3 Ru2 Ru1 48.94(7) . . ?
C202 Ru2 Ru1 153.47(11) . . ?
C201 Ru2 Ru1 153.00(14) . . ?
C203 Ru2 Ru1 117.85(8) . . ?
C204 Ru2 Ru1 101.55(7) . . ?
C205 Ru2 Ru1 117.61(10) . . ?
O1 C1 Ru1 178.4(3) . . ?
O2 C2 Ru2 179.6(3) . . ?
O3 C3 Ru2 139.5(2) . . ?
O3 C3 Ru1 137.4(2) . . ?
Ru2 C3 Ru1 82.85(9) . . ?
N1 C4 Ru2 136.2(2) . . ?
N1 C4 Ru1 137.8(2) . . ?
Ru2 C4 Ru1 85.95(9) . . ?
C4 N1 C5 123.0(2) . . ?
C4 N1 C6 122.2(3) . . ?
C5 N1 C6 114.8(2) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C102 C101 C105 107.2(3) . . ?
C102 C101 Ru1 72.93(17) . . ?
C105 C101 Ru1 70.94(16) . . ?
C102 C101 H101 126.3 . . ?
C105 C101 H101 126.3 . . ?
Ru1 C101 H101 126.3 . . ?
C103 C102 C101 107.9(2) . . ?
C103 C102 Ru1 71.69(16) . . ?
C101 C102 Ru1 70.68(17) . . ?
C103 C102 H102 126.0 . . ?
C101 C102 H102 126.0 . . ?
Ru1 C102 H102 126.0 . . ?
C104 C103 C102 108.5(2) . . ?
C104 C103 Ru1 72.15(15) . . ?
C102 C103 Ru1 72.12(16) . . ?
C104 C103 H103 125.7 . . ?
C102 C103 H103 125.7 . . ?
Ru1 C103 H103 125.7 . . ?
C105 C104 C103 107.8(2) . . ?
C105 C104 Ru1 70.34(16) . . ?
C103 C104 Ru1 71.75(16) . . ?
C105 C104 H104 126.0 . . ?
C103 C104 H104 126.0 . . ?
Ru1 C104 H104 126.0 . . ?
C104 C105 C101 108.6(3) . . ?
C104 C105 Ru1 73.56(16) . . ?
C101 C105 Ru1 71.90(16) . . ?
C104 C105 H105 125.6 . . ?
C101 C105 H105 125.6 . . ?
Ru1 C105 H105 125.6 . . ?
C205 C201 C202 107.6(3) . . ?
C205 C201 Ru2 73.62(18) . . ?
C202 C201 Ru2 70.6(2) . . ?
C205 C201 H201 126.1 . . ?
C202 C201 H201 126.1 . . ?
Ru2 C201 H201 126.1 . . ?
C203 C202 C201 108.2(3) . . ?
C203 C202 Ru2 73.94(17) . . ?
C201 C202 Ru2 72.02(18) . . ?
C203 C202 H202 125.7 . . ?
C201 C202 H202 125.7 . . ?
Ru2 C202 H202 125.7 . . ?
C202 C203 C204 108.1(3) . . ?
C202 C203 Ru2 69.80(16) . . ?
C204 C203 Ru2 72.09(15) . . ?
C202 C203 H203 125.9 . . ?
C204 C203 H203 125.9 . . ?
Ru2 C203 H203 125.9 . . ?
C203 C204 C205 108.0(3) . . ?
C203 C204 Ru2 71.85(15) . . ?
C205 C204 Ru2 72.05(16) . . ?
C203 C204 H204 125.9 . . ?
C205 C204 H204 125.9 . . ?
Ru2 C204 H204 125.9 . . ?
C201 C205 C204 108.0(3) . . ?
C201 C205 Ru2 70.3(2) . . ?
C204 C205 Ru2 71.63(16) . . ?
C201 C205 H205 126.0 . . ?
C204 C205 H205 126.0 . . ?
Ru2 C205 H205 126.0 . . ?
F2 C301 F3 108.1(7) . . ?
F2 C301 F1 109.1(8) . . ?
F3 C301 F1 105.7(7) . . ?
F2 C301 S1 112.5(6) . . ?
F3 C301 S1 110.3(6) . . ?
F1 C301 S1 111.0(6) . . ?
O12 S1 O11 115.3(8) . . ?
O12 S1 O13 114.5(4) . . ?
O11 S1 O13 113.6(7) . . ?
O12 S1 C301 104.0(4) . . ?
O11 S1 C301 105.3(8) . . ?
O13 S1 C301 102.2(4) . . ?
F13 C311 F12 107.4(9) . . ?
F13 C311 F11 105.7(8) . . ?
F12 C311 F11 107.4(8) . . ?
F13 C311 S11 112.2(7) . . ?
F12 C311 S11 111.7(6) . . ?
F11 C311 S11 112.1(8) . . ?
O23 S11 O21 117.3(11) . . ?
O23 S11 O22 116.0(5) . . ?
O21 S11 O22 113.2(10) . . ?
O23 S11 C311 102.9(5) . . ?
O21 S11 C311 101.9(10) . . ?
O22 S11 C311 102.6(4) . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.087


####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2320425'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 F3 N O6 Ru2 S'
_chemical_formula_weight         711.62

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'
F F 0.0171 0.0103 '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                   10.0364(4)
_cell_length_b                   10.2272(4)
_cell_length_c                   12.5765(5)
_cell_angle_alpha                95.5780(10)
_cell_angle_beta                 97.7480(10)
_cell_angle_gamma                100.7070(10)
_cell_volume                     1246.90(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9758
_cell_measurement_theta_min      3.126
_cell_measurement_theta_max      30.563

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.359
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1228 (selected reflections only, before parameter refinement)
 R(int) =  0.0338 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21088
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6014
_reflns_number_gt                5932
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+1.2284P] 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         6014
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0411
_refine_ls_wR_factor_gt          0.0408
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.88110(2) 0.70258(2) 0.31321(2) 0.00863(3) Uani 1 1 d . . . . .
Ru2 Ru 0.62272(2) 0.70035(2) 0.35817(2) 0.00880(3) Uani 1 1 d . . . . .
C1 C 0.83140(15) 0.57428(16) 0.18867(13) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.52991(16) 0.56574(17) 0.24563(13) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.75490(16) 0.57217(15) 0.38863(13) 0.0128(3) Uani 1 1 d . . . . .
O1 O 0.80249(13) 0.49727(13) 0.11353(10) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.47285(14) 0.48079(14) 0.18120(11) 0.0283(3) Uani 1 1 d . . . . .
O3 O 0.75978(13) 0.47687(12) 0.43134(10) 0.0190(2) Uani 1 1 d . . . . .
C4 C 0.73207(15) 0.79285(15) 0.25610(12) 0.0105(3) Uani 1 1 d . . . . .
N1 N 0.71584(13) 0.87935(13) 0.18919(10) 0.0112(2) Uani 1 1 d . . . . .
C5 C 0.82150(17) 0.93342(17) 0.12505(13) 0.0165(3) Uani 1 1 d . . . . .
H5A H 0.8621 1.0269 0.1541 0.025 Uiso 1 1 calc R U . . .
H5B H 0.7793 0.9291 0.0495 0.025 Uiso 1 1 calc R U . . .
H5C H 0.8933 0.8801 0.1290 0.025 Uiso 1 1 calc R U . . .
C6 C 0.58698(16) 0.92700(15) 0.17153(12) 0.0119(3) Uani 1 1 d . . . . .
C7 C 0.47791(16) 0.84785(16) 0.09864(13) 0.0145(3) Uani 1 1 d . . . . .
C8 C 0.35268(17) 0.88942(19) 0.09012(14) 0.0201(3) Uani 1 1 d . . . . .
H8 H 0.2756 0.8368 0.0426 0.024 Uiso 1 1 calc R U . . .
C9 C 0.33844(18) 1.0061(2) 0.14961(15) 0.0223(4) Uani 1 1 d . . . . .
H9 H 0.2513 1.0307 0.1450 0.027 Uiso 1 1 calc R U . . .
C10 C 0.45126(19) 1.08665(18) 0.21583(14) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.4416 1.1686 0.2536 0.024 Uiso 1 1 calc R U . . .
C11 C 0.57880(17) 1.04930(16) 0.22792(13) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.49258(19) 0.72557(18) 0.02773(14) 0.0209(3) Uani 1 1 d . . . . .
H12A H 0.4995 0.7479 -0.0456 0.031 Uiso 1 1 calc R U . . .
H12B H 0.4122 0.6539 0.0256 0.031 Uiso 1 1 calc R U . . .
H12C H 0.5756 0.6954 0.0571 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7010(2) 1.14119(17) 0.29728(15) 0.0234(4) Uani 1 1 d . . . . .
H13A H 0.7672 1.0883 0.3246 0.035 Uiso 1 1 calc R U . . .
H13B H 0.6708 1.1885 0.3583 0.035 Uiso 1 1 calc R U . . .
H13C H 0.7445 1.2066 0.2540 0.035 Uiso 1 1 calc R U . . .
C101 C 1.04942(17) 0.88808(16) 0.35700(14) 0.0175(3) Uani 1 1 d . . . . .
H101 H 1.0444 0.9796 0.3371 0.021 Uiso 1 1 calc R U . . .
C102 C 1.09578(16) 0.78643(18) 0.29548(14) 0.0198(3) Uani 1 1 d . . . . .
H102 H 1.1318 0.7948 0.2256 0.024 Uiso 1 1 calc R U . . .
C103 C 1.09728(16) 0.67554(17) 0.35761(15) 0.0193(3) Uani 1 1 d . . . . .
H103 H 1.1329 0.5929 0.3376 0.023 Uiso 1 1 calc R U . . .
C104 C 1.05071(16) 0.70847(16) 0.45491(14) 0.0165(3) Uani 1 1 d . . . . .
H104 H 1.0447 0.6521 0.5154 0.020 Uiso 1 1 calc R U . . .
C105 C 1.01823(16) 0.83888(16) 0.45445(13) 0.0154(3) Uani 1 1 d . . . . .
H105 H 0.9864 0.8896 0.5149 0.018 Uiso 1 1 calc R U . . .
C201 C 0.59719(18) 0.89058(16) 0.45572(14) 0.0171(3) Uani 1 1 d . . . . .
H201 H 0.6411 0.9842 0.4471 0.020 Uiso 1 1 calc R U . . .
C202 C 0.46807(17) 0.81824(17) 0.40001(13) 0.0165(3) Uani 1 1 d . . . . .
H202 H 0.4035 0.8532 0.3476 0.020 Uiso 1 1 calc R U . . .
C203 C 0.44004(16) 0.69189(17) 0.44180(13) 0.0157(3) Uani 1 1 d . . . . .
H203 H 0.3527 0.6234 0.4229 0.019 Uiso 1 1 calc R U . . .
C204 C 0.55183(16) 0.68705(16) 0.52202(13) 0.0148(3) Uani 1 1 d . . . . .
H204 H 0.5585 0.6132 0.5678 0.018 Uiso 1 1 calc R U . . .
C205 C 0.65011(17) 0.80905(17) 0.52953(13) 0.0156(3) Uani 1 1 d . . . . .
H205 H 0.7383 0.8352 0.5812 0.019 Uiso 1 1 calc R U . . .
C301 C 0.09990(19) 0.33851(19) 0.11603(14) 0.0218(3) Uani 1 1 d . . . . .
F1 F 0.20667(13) 0.30276(13) 0.07666(10) 0.0335(3) Uani 1 1 d . . . . .
F2 F 0.10511(14) 0.46759(13) 0.10595(10) 0.0330(3) Uani 1 1 d . . . . .
F3 F -0.01379(13) 0.26779(15) 0.05349(10) 0.0410(3) Uani 1 1 d . . . . .
S1 S 0.10253(4) 0.30990(4) 0.25720(3) 0.01573(8) Uani 1 1 d . . . . .
O11 O 0.22953(13) 0.39520(12) 0.31008(10) 0.0211(3) Uani 1 1 d . . . . .
O12 O 0.09973(15) 0.16769(13) 0.25430(13) 0.0303(3) Uani 1 1 d . . . . .
O13 O -0.01934(14) 0.35165(14) 0.28391(11) 0.0260(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.8896(16) . ?
Ru1 C4 1.9894(15) . ?
Ru1 C3 2.0554(15) . ?
Ru1 C102 2.2153(16) . ?
Ru1 C103 2.2410(16) . ?
Ru1 C101 2.2608(16) . ?
Ru1 C105 2.2670(15) . ?
Ru1 C104 2.2804(16) . ?
Ru1 Ru2 2.72416(19) . ?
Ru2 C2 1.8855(17) . ?
Ru2 C4 1.9943(15) . ?
Ru2 C3 2.0572(15) . ?
Ru2 C202 2.2207(15) . ?
Ru2 C203 2.2257(15) . ?
Ru2 C201 2.2720(16) . ?
Ru2 C204 2.2771(15) . ?
Ru2 C205 2.2841(16) . ?
C1 O1 1.137(2) . ?
C2 O2 1.137(2) . ?
C3 O3 1.163(2) . ?
C4 N1 1.2956(19) . ?
N1 C6 1.4619(19) . ?
N1 C5 1.4766(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.396(2) . ?
C6 C11 1.398(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.506(2) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(2) . ?
C10 H10 0.9500 . ?
C11 C13 1.507(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C101 C102 1.420(2) . ?
C101 C105 1.421(2) . ?
C101 H101 1.0000 . ?
C102 C103 1.440(3) . ?
C102 H102 1.0000 . ?
C103 C104 1.401(2) . ?
C103 H103 1.0000 . ?
C104 C105 1.431(2) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C202 1.420(2) . ?
C201 C205 1.422(2) . ?
C201 H201 1.0000 . ?
C202 C203 1.436(2) . ?
C202 H202 1.0000 . ?
C203 C204 1.416(2) . ?
C203 H203 1.0000 . ?
C204 C205 1.426(2) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F2 1.330(2) . ?
C301 F1 1.334(2) . ?
C301 F3 1.336(2) . ?
C301 S1 1.8247(19) . ?
S1 O13 1.4381(14) . ?
S1 O11 1.4400(13) . ?
S1 O12 1.4463(13) . ?

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
C1 Ru1 C4 89.00(6) . . ?
C1 Ru1 C3 87.37(6) . . ?
C4 Ru1 C3 93.94(6) . . ?
C1 Ru1 C102 99.68(7) . . ?
C4 Ru1 C102 119.33(7) . . ?
C3 Ru1 C102 145.89(7) . . ?
C1 Ru1 C103 97.68(6) . . ?
C4 Ru1 C103 156.79(6) . . ?
C3 Ru1 C103 108.50(6) . . ?
C102 Ru1 C103 37.69(7) . . ?
C1 Ru1 C101 131.92(7) . . ?
C4 Ru1 C101 97.36(6) . . ?
C3 Ru1 C101 139.02(6) . . ?
C102 Ru1 C101 36.97(6) . . ?
C103 Ru1 C101 61.81(6) . . ?
C1 Ru1 C105 158.46(6) . . ?
C4 Ru1 C105 108.98(6) . . ?
C3 Ru1 C105 102.64(6) . . ?
C102 Ru1 C105 61.52(6) . . ?
C103 Ru1 C105 61.17(6) . . ?
C101 Ru1 C105 36.57(6) . . ?
C1 Ru1 C104 126.83(6) . . ?
C4 Ru1 C104 144.15(6) . . ?
C3 Ru1 C104 87.53(6) . . ?
C102 Ru1 C104 61.47(6) . . ?
C103 Ru1 C104 36.08(6) . . ?
C101 Ru1 C104 61.14(6) . . ?
C105 Ru1 C104 36.68(6) . . ?
C1 Ru1 Ru2 97.11(5) . . ?
C4 Ru1 Ru2 46.93(4) . . ?
C3 Ru1 Ru2 48.55(4) . . ?
C102 Ru1 Ru2 158.13(5) . . ?
C103 Ru1 Ru2 151.84(5) . . ?
C101 Ru1 Ru2 121.64(5) . . ?
C105 Ru1 Ru2 103.82(4) . . ?
C104 Ru1 Ru2 117.60(4) . . ?
C2 Ru2 C4 90.87(6) . . ?
C2 Ru2 C3 85.39(7) . . ?
C4 Ru2 C3 93.74(6) . . ?
C2 Ru2 C202 105.81(7) . . ?
C4 Ru2 C202 109.19(6) . . ?
C3 Ru2 C202 153.97(6) . . ?
C2 Ru2 C203 93.21(6) . . ?
C4 Ru2 C203 146.11(6) . . ?
C3 Ru2 C203 120.12(6) . . ?
C202 Ru2 C203 37.68(6) . . ?
C2 Ru2 C201 141.83(7) . . ?
C4 Ru2 C201 95.87(6) . . ?
C3 Ru2 C201 131.30(6) . . ?
C202 Ru2 C201 36.82(6) . . ?
C203 Ru2 C201 61.65(6) . . ?
C2 Ru2 C204 116.15(6) . . ?
C4 Ru2 C204 152.73(6) . . ?
C3 Ru2 C204 92.20(6) . . ?
C202 Ru2 C204 61.77(6) . . ?
C203 Ru2 C204 36.63(6) . . ?
C201 Ru2 C204 60.95(6) . . ?
C2 Ru2 C205 152.20(6) . . ?
C4 Ru2 C205 116.31(6) . . ?
C3 Ru2 C205 97.83(6) . . ?
C202 Ru2 C205 61.39(6) . . ?
C203 Ru2 C205 61.22(6) . . ?
C201 Ru2 C205 36.36(6) . . ?
C204 Ru2 C205 36.44(6) . . ?
C2 Ru2 Ru1 97.02(5) . . ?
C4 Ru2 Ru1 46.78(4) . . ?
C3 Ru2 Ru1 48.49(4) . . ?
C202 Ru2 Ru1 147.57(4) . . ?
C203 Ru2 Ru1 163.59(4) . . ?
C201 Ru2 Ru1 114.78(4) . . ?
C204 Ru2 Ru1 126.98(4) . . ?
C205 Ru2 Ru1 105.79(4) . . ?
O1 C1 Ru1 179.47(15) . . ?
O2 C2 Ru2 176.91(15) . . ?
O3 C3 Ru1 137.93(12) . . ?
O3 C3 Ru2 139.02(12) . . ?
Ru1 C3 Ru2 82.97(6) . . ?
N1 C4 Ru1 137.17(12) . . ?
N1 C4 Ru2 136.38(11) . . ?
Ru1 C4 Ru2 86.29(6) . . ?
C4 N1 C6 120.57(13) . . ?
C4 N1 C5 123.46(13) . . ?
C6 N1 C5 115.95(12) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 123.19(15) . . ?
C7 C6 N1 118.14(14) . . ?
C11 C6 N1 118.67(14) . . ?
C8 C7 C6 117.07(15) . . ?
C8 C7 C12 120.01(15) . . ?
C6 C7 C12 122.87(15) . . ?
C9 C8 C7 121.25(16) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.01(16) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.03(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 117.17(15) . . ?
C10 C11 C13 119.93(15) . . ?
C6 C11 C13 122.88(15) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C102 C101 C105 107.64(15) . . ?
C102 C101 Ru1 69.77(9) . . ?
C105 C101 Ru1 71.95(9) . . ?
C102 C101 H101 126.1 . . ?
C105 C101 H101 126.1 . . ?
Ru1 C101 H101 126.1 . . ?
C101 C102 C103 107.91(15) . . ?
C101 C102 Ru1 73.26(9) . . ?
C103 C102 Ru1 72.12(9) . . ?
C101 C102 H102 125.9 . . ?
C103 C102 H102 125.9 . . ?
Ru1 C102 H102 125.9 . . ?
C104 C103 C102 108.02(15) . . ?
C104 C103 Ru1 73.49(9) . . ?
C102 C103 Ru1 70.19(9) . . ?
C104 C103 H103 125.9 . . ?
C102 C103 H103 125.9 . . ?
Ru1 C103 H103 125.9 . . ?
C103 C104 C105 108.19(15) . . ?
C103 C104 Ru1 70.43(9) . . ?
C105 C104 Ru1 71.15(9) . . ?
C103 C104 H104 125.9 . . ?
C105 C104 H104 125.9 . . ?
Ru1 C104 H104 125.9 . . ?
C101 C105 C104 108.18(15) . . ?
C101 C105 Ru1 71.48(9) . . ?
C104 C105 Ru1 72.17(9) . . ?
C101 C105 H105 125.8 . . ?
C104 C105 H105 125.8 . . ?
Ru1 C105 H105 125.8 . . ?
C202 C201 C205 108.10(14) . . ?
C202 C201 Ru2 69.63(9) . . ?
C205 C201 Ru2 72.28(9) . . ?
C202 C201 H201 125.9 . . ?
C205 C201 H201 125.9 . . ?
Ru2 C201 H201 125.9 . . ?
C201 C202 C203 107.63(14) . . ?
C201 C202 Ru2 73.55(9) . . ?
C203 C202 Ru2 71.35(9) . . ?
C201 C202 H202 126.0 . . ?
C203 C202 H202 126.0 . . ?
Ru2 C202 H202 126.0 . . ?
C204 C203 C202 108.16(14) . . ?
C204 C203 Ru2 73.66(9) . . ?
C202 C203 Ru2 70.97(9) . . ?
C204 C203 H203 125.8 . . ?
C202 C203 H203 125.8 . . ?
Ru2 C203 H203 125.8 . . ?
C203 C204 C205 107.85(14) . . ?
C203 C204 Ru2 69.71(9) . . ?
C205 C204 Ru2 72.05(9) . . ?
C203 C204 H204 126.0 . . ?
C205 C204 H204 126.0 . . ?
Ru2 C204 H204 126.0 . . ?
C201 C205 C204 108.23(14) . . ?
C201 C205 Ru2 71.36(9) . . ?
C204 C205 Ru2 71.51(9) . . ?
C201 C205 H205 125.8 . . ?
C204 C205 H205 125.8 . . ?
Ru2 C205 H205 125.8 . . ?
F2 C301 F1 107.78(15) . . ?
F2 C301 F3 108.02(15) . . ?
F1 C301 F3 107.21(15) . . ?
F2 C301 S1 110.67(12) . . ?
F1 C301 S1 111.43(13) . . ?
F3 C301 S1 111.54(13) . . ?
O13 S1 O11 114.84(8) . . ?
O13 S1 O12 115.12(9) . . ?
O11 S1 O12 114.81(8) . . ?
O13 S1 C301 103.17(8) . . ?
O11 S1 C301 102.87(8) . . ?
O12 S1 C301 103.65(9) . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.066


####################################################################### 
# 
# 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_2g
_database_code_depnum_ccdc_archive 'CCDC 2320427'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 F3 N O6 Ru2 S'
_chemical_formula_weight         711.62

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'
F F 0.0171 0.0103 '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           1
_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'

_cell_length_a                   9.195(5)
_cell_length_b                   10.654(7)
_cell_length_c                   13.106(7)
_cell_angle_alpha                103.45(4)
_cell_angle_beta                 90.26(5)
_cell_angle_gamma                91.24(4)
_cell_volume                     1248.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.7225
_cell_measurement_theta_max      28.768

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.357
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3998
_exptl_absorpt_correction_T_max  0.5635
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1233 (selected reflections only, before parameter refinement)
 R(int) =  0.0813 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18111
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10701
_reflns_number_gt                10501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10701
_refine_ls_number_parameters     672
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.086
_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 0.78862(5) 0.07917(5) 0.76045(4) 0.01252(13) Uani 1 1 d . . . . .
Ru2 Ru 0.55835(5) 0.21774(5) 0.72333(4) 0.01207(13) Uani 1 1 d . . . . .
O1 O 0.9946(8) 0.0985(7) 0.5855(5) 0.0362(15) Uani 1 1 d . . . . .
O2 O 0.6600(7) 0.2814(6) 0.5225(5) 0.0276(13) Uani 1 1 d . . . . .
O3 O 0.5906(6) -0.0484(5) 0.5787(4) 0.0231(12) Uani 1 1 d . . . . .
N1 N 0.8274(7) 0.3755(7) 0.8252(5) 0.0178(12) Uani 1 1 d . . . . .
C1 C 0.9159(8) 0.0914(8) 0.6501(6) 0.0195(15) Uani 1 1 d . . . . .
C2 C 0.6237(8) 0.2622(7) 0.5996(6) 0.0164(14) Uani 1 1 d . . . . .
C3 C 0.6274(8) 0.0371(7) 0.6507(6) 0.0151(14) Uani 1 1 d . . . . .
C4 C 0.7553(7) 0.2681(7) 0.7862(6) 0.0117(13) Uani 1 1 d . . . . .
C5 C 0.9751(8) 0.3745(8) 0.8675(6) 0.0197(15) Uani 1 1 d . . . . .
H5A H 0.9710 0.3860 0.9438 0.030 Uiso 1 1 calc R U . . .
H5B H 1.0334 0.4449 0.8507 0.030 Uiso 1 1 calc R U . . .
H5C H 1.0196 0.2918 0.8363 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7583(7) 0.5025(7) 0.8277(5) 0.0128(13) Uani 1 1 d . . . . .
H6 H 0.6516 0.4894 0.8374 0.015 Uiso 1 1 calc R U . . .
C7 C 0.8104(9) 0.6088(7) 0.9211(6) 0.0189(14) Uani 1 1 d . . . . .
H7A H 0.8025 0.5777 0.9856 0.028 Uiso 1 1 calc R U . . .
H7B H 0.7500 0.6848 0.9267 0.028 Uiso 1 1 calc R U . . .
H7C H 0.9120 0.6322 0.9108 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7747(8) 0.5433(7) 0.7248(6) 0.0173(14) Uani 1 1 d . . . . .
C9 C 0.9107(9) 0.5461(7) 0.6755(6) 0.0178(15) Uani 1 1 d . . . . .
H9 H 0.9950 0.5175 0.7048 0.021 Uiso 1 1 calc R U . . .
C10 C 0.9207(9) 0.5905(8) 0.5849(6) 0.0226(16) Uani 1 1 d . . . . .
H10 H 1.0125 0.5924 0.5523 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7990(9) 0.6324(7) 0.5406(6) 0.0217(15) Uani 1 1 d . . . . .
H11 H 0.8072 0.6628 0.4782 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6659(9) 0.6292(8) 0.5882(7) 0.0229(16) Uani 1 1 d . . . . .
H12 H 0.5817 0.6583 0.5593 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6560(9) 0.5830(8) 0.6791(6) 0.0200(15) Uani 1 1 d . . . . .
H13 H 0.5635 0.5790 0.7103 0.024 Uiso 1 1 calc R U . . .
C101 C 0.8658(9) 0.0731(7) 0.9227(6) 0.0222(16) Uani 1 1 d . . . . .
H101 H 0.9046 0.1483 0.9773 0.027 Uiso 1 1 calc R U . . .
C102 C 0.9486(9) -0.0100(8) 0.8467(6) 0.0210(15) Uani 1 1 d . . . . .
H102 H 1.0567 -0.0052 0.8396 0.025 Uiso 1 1 calc R U . . .
C103 C 0.8540(10) -0.1122(8) 0.7899(6) 0.0221(16) Uani 1 1 d . . . . .
H103 H 0.8840 -0.1896 0.7358 0.026 Uiso 1 1 calc R U . . .
C104 C 0.7110(9) -0.0868(8) 0.8305(6) 0.0204(15) Uani 1 1 d . . . . .
H104 H 0.6222 -0.1425 0.8084 0.024 Uiso 1 1 calc R U . . .
C105 C 0.7184(10) 0.0284(8) 0.9113(6) 0.0237(17) Uani 1 1 d . . . . .
H105 H 0.6357 0.0671 0.9563 0.028 Uiso 1 1 calc R U . . .
C201 C 0.4286(9) 0.2987(9) 0.8706(7) 0.0250(17) Uani 1 1 d . . . . .
H201 H 0.4698 0.3445 0.9404 0.030 Uiso 1 1 calc R U . . .
C202 C 0.3952(9) 0.1650(9) 0.8381(7) 0.0249(17) Uani 1 1 d . . . . .
H202 H 0.4091 0.0996 0.8808 0.030 Uiso 1 1 calc R U . . .
C203 C 0.3283(8) 0.1418(8) 0.7372(7) 0.0224(16) Uani 1 1 d . . . . .
H203 H 0.2867 0.0571 0.6969 0.027 Uiso 1 1 calc R U . . .
C204 C 0.3236(8) 0.2593(8) 0.7064(6) 0.0200(15) Uani 1 1 d . . . . .
H204 H 0.2754 0.2731 0.6415 0.024 Uiso 1 1 calc R U . . .
C205 C 0.3855(8) 0.3575(8) 0.7888(7) 0.0214(16) Uani 1 1 d . . . . .
H205 H 0.3883 0.4522 0.7917 0.026 Uiso 1 1 calc R U . . .
Ru3 Ru 0.21955(5) 0.71280(5) 0.24018(4) 0.01432(14) Uani 1 1 d . . . . .
Ru4 Ru 0.44460(5) 0.88588(5) 0.28401(4) 0.01448(13) Uani 1 1 d . . . . .
N2 N 0.1810(7) 0.9673(6) 0.1723(5) 0.0146(12) Uani 1 1 d . . . . .
O31 O 0.0074(7) 0.8263(8) 0.4107(6) 0.0388(16) Uani 1 1 d . . . . .
O32 O 0.3237(7) 1.0599(6) 0.4790(5) 0.0280(13) Uani 1 1 d . . . . .
O33 O 0.4189(7) 0.6903(6) 0.4181(5) 0.0270(13) Uani 1 1 d . . . . .
C31 C 0.0882(9) 0.7854(9) 0.3472(6) 0.0235(16) Uani 1 1 d . . . . .
C32 C 0.3685(8) 0.9973(8) 0.4044(6) 0.0191(15) Uani 1 1 d . . . . .
C33 C 0.3788(9) 0.7379(8) 0.3539(6) 0.0203(15) Uani 1 1 d . . . . .
C34 C 0.2533(8) 0.8872(7) 0.2135(6) 0.0143(13) Uani 1 1 d . . . . .
C35 C 0.0370(9) 0.9322(8) 0.1226(7) 0.0223(16) Uani 1 1 d . . . . .
H35A H 0.0487 0.8982 0.0470 0.033 Uiso 1 1 calc R U . . .
H35B H -0.0234 1.0088 0.1347 0.033 Uiso 1 1 calc R U . . .
H35C H -0.0100 0.8662 0.1531 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2463(9) 1.0990(7) 0.1726(6) 0.0167(14) Uani 1 1 d . . . . .
H36 H 0.3534 1.0884 0.1622 0.020 Uiso 1 1 calc R U . . .
C37 C 0.1883(9) 1.1545(8) 0.0832(6) 0.0225(16) Uani 1 1 d . . . . .
H37A H 0.1876 1.0876 0.0178 0.034 Uiso 1 1 calc R U . . .
H37B H 0.2511 1.2272 0.0755 0.034 Uiso 1 1 calc R U . . .
H37C H 0.0892 1.1845 0.0992 0.034 Uiso 1 1 calc R U . . .
C38 C 0.2252(8) 1.1908(7) 0.2790(6) 0.0166(14) Uani 1 1 d . U . . .
C39 C 0.0903(9) 1.2029(8) 0.3299(7) 0.0209(16) Uani 1 1 d . . . . .
H39 H 0.0094 1.1505 0.2991 0.025 Uiso 1 1 calc R U . . .
C40 C 0.0752(10) 1.2911(9) 0.4249(7) 0.0253(17) Uani 1 1 d . . . . .
H40 H -0.0161 1.2983 0.4592 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1912(9) 1.3688(8) 0.4704(6) 0.0250(16) Uani 1 1 d . . . . .
H41 H 0.1801 1.4290 0.5356 0.030 Uiso 1 1 calc R U . . .
C42 C 0.3240(9) 1.3580(8) 0.4198(6) 0.0221(16) Uani 1 1 d . . . . .
H42 H 0.4037 1.4122 0.4502 0.026 Uiso 1 1 calc R U . . .
C43 C 0.3416(8) 1.2681(7) 0.3247(6) 0.0187(14) Uani 1 1 d . . . . .
H43 H 0.4337 1.2602 0.2915 0.022 Uiso 1 1 calc R U . . .
C301 C 0.1588(10) 0.6065(8) 0.0743(6) 0.0254(17) Uani 1 1 d . U . . .
H301 H 0.1274 0.6464 0.0161 0.030 Uiso 1 1 calc R U . . .
C302 C 0.0675(9) 0.5662(7) 0.1473(6) 0.0211(15) Uani 1 1 d . U . . .
H302 H -0.0410 0.5709 0.1484 0.025 Uiso 1 1 calc R U . . .
C303 C 0.1540(9) 0.5054(7) 0.2128(7) 0.0230(16) Uani 1 1 d . . . . .
H303 H 0.1171 0.4599 0.2665 0.028 Uiso 1 1 calc R U . . .
C304 C 0.2983(10) 0.5095(8) 0.1785(7) 0.0241(17) Uani 1 1 d . . . . .
H304 H 0.3836 0.4704 0.2061 0.029 Uiso 1 1 calc R U . . .
C305 C 0.3009(10) 0.5734(8) 0.0950(7) 0.0258(17) Uani 1 1 d . . . . .
H305 H 0.3890 0.5876 0.0543 0.031 Uiso 1 1 calc R U . . .
C401 C 0.5855(10) 0.8800(13) 0.1416(8) 0.039(2) Uani 1 1 d . . . . .
H401 H 0.5497 0.8739 0.0684 0.047 Uiso 1 1 calc R U . . .
C402 C 0.6228(12) 0.7762(10) 0.1842(12) 0.049(3) Uani 1 1 d . . . . .
H402 H 0.6174 0.6831 0.1466 0.058 Uiso 1 1 calc R U . . .
C403 C 0.6767(10) 0.8246(13) 0.2851(11) 0.048(3) Uani 1 1 d . . . . .
H403 H 0.7190 0.7727 0.3320 0.058 Uiso 1 1 calc R U . . .
C404 C 0.6727(11) 0.9597(14) 0.3062(9) 0.050(3) Uani 1 1 d . . . . .
H404 H 0.7132 1.0207 0.3703 0.060 Uiso 1 1 calc R U . . .
C405 C 0.6163(10) 0.9945(9) 0.2172(10) 0.037(2) Uani 1 1 d . . . . .
H405 H 0.6090 1.0843 0.2069 0.045 Uiso 1 1 calc R U . . .
C501 C 0.2896(9) 0.7581(8) 0.7185(6) 0.0210(15) Uani 1 1 d . . . . .
F1 F 0.2816(7) 0.6347(5) 0.6636(5) 0.0369(13) Uani 1 1 d . . . . .
F2 F 0.1754(6) 0.8187(6) 0.6897(4) 0.0320(12) Uani 1 1 d . . . . .
F3 F 0.4083(6) 0.8110(6) 0.6874(4) 0.0311(12) Uani 1 1 d . . . . .
S1 S 0.2923(2) 0.7679(2) 0.85873(16) 0.0227(4) Uani 1 1 d . . . . .
O101 O 0.4110(7) 0.6879(6) 0.8730(5) 0.0295(14) Uani 1 1 d . . . . .
O102 O 0.1499(8) 0.7203(9) 0.8751(6) 0.047(2) Uani 1 1 d . . . . .
O103 O 0.3165(10) 0.9029(7) 0.9033(6) 0.0466(19) Uani 1 1 d . . . . .
S2 S 0.6975(2) 0.35818(18) 0.13215(15) 0.0195(4) Uani 1 1 d . . . . .
O201 O 0.5875(7) 0.2577(6) 0.1209(5) 0.0272(13) Uani 1 1 d . . . . .
O202 O 0.8410(7) 0.3185(7) 0.0974(5) 0.0365(16) Uani 1 1 d . . . . .
O203 O 0.6504(9) 0.4727(7) 0.1009(6) 0.0431(18) Uani 1 1 d . . . . .
C601 C 0.7219(9) 0.4135(9) 0.2732(7) 0.0268(18) Uani 1 1 d . . . . .
F11 F 0.6049(6) 0.4703(6) 0.3197(4) 0.0377(14) Uani 1 1 d . . . . .
F12 F 0.8323(7) 0.4996(8) 0.2959(5) 0.055(2) Uani 1 1 d . . . . .
F13 F 0.7508(8) 0.3151(8) 0.3163(5) 0.0517(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.891(7) . ?
Ru1 C4 1.993(7) . ?
Ru1 C3 2.030(7) . ?
Ru1 C102 2.212(8) . ?
Ru1 C101 2.254(8) . ?
Ru1 C103 2.255(8) . ?
Ru1 C105 2.262(8) . ?
Ru1 C104 2.277(8) . ?
Ru1 Ru2 2.7129(15) . ?
Ru2 C2 1.888(7) . ?
Ru2 C4 1.996(7) . ?
Ru2 C3 2.054(8) . ?
Ru2 C204 2.234(8) . ?
Ru2 C205 2.236(8) . ?
Ru2 C203 2.272(7) . ?
Ru2 C201 2.277(8) . ?
Ru2 C202 2.282(8) . ?
O1 C1 1.132(10) . ?
O2 C2 1.128(9) . ?
O3 C3 1.191(10) . ?
N1 C4 1.304(10) . ?
N1 C5 1.465(10) . ?
N1 C6 1.501(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.519(10) . ?
C6 C7 1.529(10) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.364(11) . ?
C8 C9 1.412(11) . ?
C9 C10 1.380(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C101 C102 1.408(12) . ?
C101 C105 1.422(13) . ?
C101 H101 1.0000 . ?
C102 C103 1.439(11) . ?
C102 H102 1.0000 . ?
C103 C104 1.428(12) . ?
C103 H103 1.0000 . ?
C104 C105 1.422(12) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C202 1.416(13) . ?
C201 C205 1.421(12) . ?
C201 H201 1.0000 . ?
C202 C203 1.421(13) . ?
C202 H202 1.0000 . ?
C203 C204 1.403(11) . ?
C203 H203 1.0000 . ?
C204 C205 1.424(11) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
Ru3 C31 1.891(8) . ?
Ru3 C34 1.987(7) . ?
Ru3 C33 2.053(8) . ?
Ru3 C302 2.209(7) . ?
Ru3 C303 2.224(8) . ?
Ru3 C304 2.265(8) . ?
Ru3 C305 2.266(9) . ?
Ru3 C301 2.266(8) . ?
Ru3 Ru4 2.7098(17) . ?
Ru4 C32 1.888(8) . ?
Ru4 C34 1.985(7) . ?
Ru4 C33 2.080(8) . ?
Ru4 C404 2.218(9) . ?
Ru4 C405 2.237(9) . ?
Ru4 C403 2.247(9) . ?
Ru4 C401 2.267(10) . ?
Ru4 C402 2.270(11) . ?
N2 C34 1.303(10) . ?
N2 C35 1.474(10) . ?
N2 C36 1.513(9) . ?
O31 C31 1.134(11) . ?
O32 C32 1.132(10) . ?
O33 C33 1.142(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.522(10) . ?
C36 C37 1.529(10) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.382(11) . ?
C38 C39 1.405(11) . ?
C39 C40 1.385(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(11) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C301 C305 1.402(13) . ?
C301 C302 1.409(12) . ?
C301 H301 1.0000 . ?
C302 C303 1.437(11) . ?
C302 H302 1.0000 . ?
C303 C304 1.406(12) . ?
C303 H303 1.0000 . ?
C304 C305 1.418(12) . ?
C304 H304 1.0000 . ?
C305 H305 1.0000 . ?
C401 C402 1.397(17) . ?
C401 C405 1.404(16) . ?
C401 H401 1.0000 . ?
C402 C403 1.39(2) . ?
C402 H402 1.0000 . ?
C403 C404 1.403(19) . ?
C403 H403 1.0000 . ?
C404 C405 1.403(18) . ?
C404 H404 1.0000 . ?
C405 H405 1.0000 . ?
C501 F3 1.327(9) . ?
C501 F2 1.342(10) . ?
C501 F1 1.345(10) . ?
C501 S1 1.816(9) . ?
S1 O102 1.429(7) . ?
S1 O103 1.433(7) . ?
S1 O101 1.438(6) . ?
S2 O201 1.438(6) . ?
S2 O202 1.438(7) . ?
S2 O203 1.449(7) . ?
S2 C601 1.816(9) . ?
C601 F11 1.326(10) . ?
C601 F13 1.333(12) . ?
C601 F12 1.338(10) . ?

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
C1 Ru1 C4 89.5(3) . . ?
C1 Ru1 C3 87.1(3) . . ?
C4 Ru1 C3 92.3(3) . . ?
C1 Ru1 C102 95.0(3) . . ?
C4 Ru1 C102 124.7(3) . . ?
C3 Ru1 C102 142.9(3) . . ?
C1 Ru1 C101 123.4(3) . . ?
C4 Ru1 C101 98.3(3) . . ?
C3 Ru1 C101 147.5(3) . . ?
C102 Ru1 C101 36.7(3) . . ?
C1 Ru1 C103 100.4(3) . . ?
C4 Ru1 C103 159.9(3) . . ?
C3 Ru1 C103 105.6(3) . . ?
C102 Ru1 C103 37.6(3) . . ?
C101 Ru1 C103 61.6(3) . . ?
C1 Ru1 C105 156.7(3) . . ?
C4 Ru1 C105 103.9(3) . . ?
C3 Ru1 C105 110.8(3) . . ?
C102 Ru1 C105 61.7(3) . . ?
C101 Ru1 C105 36.7(3) . . ?
C103 Ru1 C105 61.4(3) . . ?
C1 Ru1 C104 133.8(3) . . ?
C4 Ru1 C104 136.7(3) . . ?
C3 Ru1 C104 90.4(3) . . ?
C102 Ru1 C104 61.8(3) . . ?
C101 Ru1 C104 61.1(3) . . ?
C103 Ru1 C104 36.7(3) . . ?
C105 Ru1 C104 36.5(3) . . ?
C1 Ru1 Ru2 102.5(2) . . ?
C4 Ru1 Ru2 47.2(2) . . ?
C3 Ru1 Ru2 48.8(2) . . ?
C102 Ru1 Ru2 160.1(2) . . ?
C101 Ru1 Ru2 123.5(2) . . ?
C103 Ru1 Ru2 143.9(2) . . ?
C105 Ru1 Ru2 100.5(2) . . ?
C104 Ru1 Ru2 110.0(2) . . ?
C2 Ru2 C4 88.4(3) . . ?
C2 Ru2 C3 83.8(3) . . ?
C4 Ru2 C3 91.5(3) . . ?
C2 Ru2 C204 97.3(3) . . ?
C4 Ru2 C204 150.9(3) . . ?
C3 Ru2 C204 117.5(3) . . ?
C2 Ru2 C205 106.4(3) . . ?
C4 Ru2 C205 113.9(3) . . ?
C3 Ru2 C205 152.5(3) . . ?
C204 Ru2 C205 37.2(3) . . ?
C2 Ru2 C203 121.8(3) . . ?
C4 Ru2 C203 149.8(3) . . ?
C3 Ru2 C203 91.8(3) . . ?
C204 Ru2 C203 36.3(3) . . ?
C205 Ru2 C203 61.0(3) . . ?
C2 Ru2 C201 140.9(3) . . ?
C4 Ru2 C201 96.9(3) . . ?
C3 Ru2 C201 134.4(3) . . ?
C204 Ru2 C201 61.3(3) . . ?
C205 Ru2 C201 36.7(3) . . ?
C203 Ru2 C201 60.6(3) . . ?
C2 Ru2 C202 157.3(3) . . ?
C4 Ru2 C202 113.7(3) . . ?
C3 Ru2 C202 100.1(3) . . ?
C204 Ru2 C202 60.9(3) . . ?
C205 Ru2 C202 61.0(3) . . ?
C203 Ru2 C202 36.4(3) . . ?
C201 Ru2 C202 36.2(3) . . ?
C2 Ru2 Ru1 99.1(2) . . ?
C4 Ru2 Ru1 47.1(2) . . ?
C3 Ru2 Ru1 48.0(2) . . ?
C204 Ru2 Ru1 156.1(2) . . ?
C205 Ru2 Ru1 148.0(2) . . ?
C203 Ru2 Ru1 119.9(2) . . ?
C201 Ru2 Ru1 112.8(2) . . ?
C202 Ru2 Ru1 99.9(2) . . ?
C4 N1 C5 121.1(6) . . ?
C4 N1 C6 119.7(6) . . ?
C5 N1 C6 119.2(6) . . ?
O1 C1 Ru1 178.5(8) . . ?
O2 C2 Ru2 175.8(7) . . ?
O3 C3 Ru1 139.0(6) . . ?
O3 C3 Ru2 137.8(6) . . ?
Ru1 C3 Ru2 83.3(3) . . ?
N1 C4 Ru1 137.7(5) . . ?
N1 C4 Ru2 136.7(5) . . ?
Ru1 C4 Ru2 85.7(3) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C8 112.4(6) . . ?
N1 C6 C7 112.6(6) . . ?
C8 C6 C7 111.7(6) . . ?
N1 C6 H6 106.6 . . ?
C8 C6 H6 106.6 . . ?
C7 C6 H6 106.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118.2(7) . . ?
C13 C8 C6 119.6(7) . . ?
C9 C8 C6 122.2(7) . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.2(8) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.5(7) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 122.1(8) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C102 C101 C105 108.2(7) . . ?
C102 C101 Ru1 70.0(4) . . ?
C105 C101 Ru1 71.9(4) . . ?
C102 C101 H101 125.9 . . ?
C105 C101 H101 125.9 . . ?
Ru1 C101 H101 125.9 . . ?
C101 C102 C103 108.3(7) . . ?
C101 C102 Ru1 73.3(4) . . ?
C103 C102 Ru1 72.8(4) . . ?
C101 C102 H102 125.6 . . ?
C103 C102 H102 125.6 . . ?
Ru1 C102 H102 125.6 . . ?
C104 C103 C102 107.2(7) . . ?
C104 C103 Ru1 72.5(4) . . ?
C102 C103 Ru1 69.6(4) . . ?
C104 C103 H103 126.4 . . ?
C102 C103 H103 126.4 . . ?
Ru1 C103 H103 126.4 . . ?
C105 C104 C103 108.1(7) . . ?
C105 C104 Ru1 71.2(5) . . ?
C103 C104 Ru1 70.8(4) . . ?
C105 C104 H104 125.9 . . ?
C103 C104 H104 125.9 . . ?
Ru1 C104 H104 125.9 . . ?
C104 C105 C101 108.2(7) . . ?
C104 C105 Ru1 72.3(5) . . ?
C101 C105 Ru1 71.4(5) . . ?
C104 C105 H105 125.8 . . ?
C101 C105 H105 125.8 . . ?
Ru1 C105 H105 125.8 . . ?
C202 C201 C205 107.9(7) . . ?
C202 C201 Ru2 72.1(5) . . ?
C205 C201 Ru2 70.1(5) . . ?
C202 C201 H201 126.0 . . ?
C205 C201 H201 126.0 . . ?
Ru2 C201 H201 126.0 . . ?
C201 C202 C203 107.9(7) . . ?
C201 C202 Ru2 71.7(5) . . ?
C203 C202 Ru2 71.4(4) . . ?
C201 C202 H202 126.0 . . ?
C203 C202 H202 126.0 . . ?
Ru2 C202 H202 126.0 . . ?
C204 C203 C202 108.3(7) . . ?
C204 C203 Ru2 70.4(4) . . ?
C202 C203 Ru2 72.2(4) . . ?
C204 C203 H203 125.8 . . ?
C202 C203 H203 125.8 . . ?
Ru2 C203 H203 125.8 . . ?
C203 C204 C205 108.1(7) . . ?
C203 C204 Ru2 73.3(4) . . ?
C205 C204 Ru2 71.5(5) . . ?
C203 C204 H204 125.8 . . ?
C205 C204 H204 125.8 . . ?
Ru2 C204 H204 125.8 . . ?
C201 C205 C204 107.8(7) . . ?
C201 C205 Ru2 73.2(5) . . ?
C204 C205 Ru2 71.3(4) . . ?
C201 C205 H205 126.0 . . ?
C204 C205 H205 126.0 . . ?
Ru2 C205 H205 126.0 . . ?
C31 Ru3 C34 88.9(3) . . ?
C31 Ru3 C33 87.7(3) . . ?
C34 Ru3 C33 93.6(3) . . ?
C31 Ru3 C302 97.1(3) . . ?
C34 Ru3 C302 123.8(3) . . ?
C33 Ru3 C302 142.3(3) . . ?
C31 Ru3 C303 100.2(3) . . ?
C34 Ru3 C303 160.0(3) . . ?
C33 Ru3 C303 104.5(3) . . ?
C302 Ru3 C303 37.8(3) . . ?
C31 Ru3 C304 132.8(3) . . ?
C34 Ru3 C304 138.3(3) . . ?
C33 Ru3 C304 88.2(3) . . ?
C302 Ru3 C304 61.3(3) . . ?
C303 Ru3 C304 36.5(3) . . ?
C31 Ru3 C305 157.6(3) . . ?
C34 Ru3 C305 105.2(3) . . ?
C33 Ru3 C305 108.2(3) . . ?
C302 Ru3 C305 60.7(3) . . ?
C303 Ru3 C305 61.2(3) . . ?
C304 Ru3 C305 36.5(3) . . ?
C31 Ru3 C301 126.0(4) . . ?
C34 Ru3 C301 98.1(3) . . ?
C33 Ru3 C301 144.2(3) . . ?
C302 Ru3 C301 36.7(3) . . ?
C303 Ru3 C301 62.1(3) . . ?
C304 Ru3 C301 60.9(3) . . ?
C305 Ru3 C301 36.0(3) . . ?
C31 Ru3 Ru4 100.9(3) . . ?
C34 Ru3 Ru4 47.0(2) . . ?
C33 Ru3 Ru4 49.5(2) . . ?
C302 Ru3 Ru4 159.3(2) . . ?
C303 Ru3 Ru4 145.2(2) . . ?
C304 Ru3 Ru4 111.5(2) . . ?
C305 Ru3 Ru4 101.4(2) . . ?
C301 Ru3 Ru4 122.7(2) . . ?
C32 Ru4 C34 88.5(3) . . ?
C32 Ru4 C33 85.3(3) . . ?
C34 Ru4 C33 92.8(3) . . ?
C32 Ru4 C404 96.9(4) . . ?
C34 Ru4 C404 148.1(4) . . ?
C33 Ru4 C404 118.9(5) . . ?
C32 Ru4 C405 108.4(4) . . ?
C34 Ru4 C405 111.9(4) . . ?
C33 Ru4 C405 151.5(3) . . ?
C404 Ru4 C405 36.7(5) . . ?
C32 Ru4 C403 119.5(5) . . ?
C34 Ru4 C403 151.9(4) . . ?
C33 Ru4 C403 90.6(4) . . ?
C404 Ru4 C403 36.6(5) . . ?
C405 Ru4 C403 60.9(4) . . ?
C32 Ru4 C401 143.5(4) . . ?
C34 Ru4 C401 97.3(3) . . ?
C33 Ru4 C401 130.0(4) . . ?
C404 Ru4 C401 60.6(4) . . ?
C405 Ru4 C401 36.3(4) . . ?
C403 Ru4 C401 60.1(4) . . ?
C32 Ru4 C402 155.0(4) . . ?
C34 Ru4 C402 116.1(4) . . ?
C33 Ru4 C402 96.7(4) . . ?
C404 Ru4 C402 60.3(4) . . ?
C405 Ru4 C402 60.4(4) . . ?
C403 Ru4 C402 35.8(5) . . ?
C401 Ru4 C402 35.9(5) . . ?
C32 Ru4 Ru3 98.7(2) . . ?
C34 Ru4 Ru3 47.0(2) . . ?
C33 Ru4 Ru3 48.6(2) . . ?
C404 Ru4 Ru3 158.7(4) . . ?
C405 Ru4 Ru3 145.7(3) . . ?
C403 Ru4 Ru3 122.2(3) . . ?
C401 Ru4 Ru3 111.7(3) . . ?
C402 Ru4 Ru3 101.2(3) . . ?
C34 N2 C35 121.6(6) . . ?
C34 N2 C36 119.9(6) . . ?
C35 N2 C36 118.5(6) . . ?
O31 C31 Ru3 178.4(8) . . ?
O32 C32 Ru4 176.9(7) . . ?
O33 C33 Ru3 139.7(7) . . ?
O33 C33 Ru4 138.2(7) . . ?
Ru3 C33 Ru4 81.9(3) . . ?
N2 C34 Ru4 137.0(5) . . ?
N2 C34 Ru3 137.0(5) . . ?
Ru4 C34 Ru3 86.0(3) . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C38 110.2(6) . . ?
N2 C36 C37 112.9(6) . . ?
C38 C36 C37 111.7(6) . . ?
N2 C36 H36 107.3 . . ?
C38 C36 H36 107.3 . . ?
C37 C36 H36 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 119.2(7) . . ?
C43 C38 C36 118.5(7) . . ?
C39 C38 C36 122.2(7) . . ?
C40 C39 C38 120.1(8) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.7(8) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.3(8) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 120.6(8) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 120.0(7) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C305 C301 C302 107.1(7) . . ?
C305 C301 Ru3 72.0(5) . . ?
C302 C301 Ru3 69.5(4) . . ?
C305 C301 H301 126.4 . . ?
C302 C301 H301 126.4 . . ?
Ru3 C301 H301 126.4 . . ?
C301 C302 C303 108.9(7) . . ?
C301 C302 Ru3 73.9(4) . . ?
C303 C302 Ru3 71.7(4) . . ?
C301 C302 H302 125.4 . . ?
C303 C302 H302 125.4 . . ?
Ru3 C302 H302 125.4 . . ?
C304 C303 C302 106.7(7) . . ?
C304 C303 Ru3 73.3(4) . . ?
C302 C303 Ru3 70.5(4) . . ?
C304 C303 H303 126.5 . . ?
C302 C303 H303 126.5 . . ?
Ru3 C303 H303 126.5 . . ?
C303 C304 C305 108.2(8) . . ?
C303 C304 Ru3 70.2(5) . . ?
C305 C304 Ru3 71.8(5) . . ?
C303 C304 H304 125.9 . . ?
C305 C304 H304 125.9 . . ?
Ru3 C304 H304 125.9 . . ?
C301 C305 C304 109.1(8) . . ?
C301 C305 Ru3 72.0(5) . . ?
C304 C305 Ru3 71.7(5) . . ?
C301 C305 H305 125.4 . . ?
C304 C305 H305 125.4 . . ?
Ru3 C305 H305 125.4 . . ?
C402 C401 C405 108.0(10) . . ?
C402 C401 Ru4 72.2(6) . . ?
C405 C401 Ru4 70.7(5) . . ?
C402 C401 H401 125.9 . . ?
C405 C401 H401 125.9 . . ?
Ru4 C401 H401 125.9 . . ?
C403 C402 C401 108.5(10) . . ?
C403 C402 Ru4 71.2(6) . . ?
C401 C402 Ru4 71.9(6) . . ?
C403 C402 H402 125.7 . . ?
C401 C402 H402 125.7 . . ?
Ru4 C402 H402 125.7 . . ?
C402 C403 C404 107.8(10) . . ?
C402 C403 Ru4 73.0(6) . . ?
C404 C403 Ru4 70.6(6) . . ?
C402 C403 H403 126.0 . . ?
C404 C403 H403 126.0 . . ?
Ru4 C403 H403 126.0 . . ?
C403 C404 C405 108.2(10) . . ?
C403 C404 Ru4 72.8(6) . . ?
C405 C404 Ru4 72.4(6) . . ?
C403 C404 H404 125.7 . . ?
C405 C404 H404 125.7 . . ?
Ru4 C404 H404 125.7 . . ?
C404 C405 C401 107.4(9) . . ?
C404 C405 Ru4 70.9(6) . . ?
C401 C405 Ru4 73.0(5) . . ?
C404 C405 H405 126.2 . . ?
C401 C405 H405 126.2 . . ?
Ru4 C405 H405 126.2 . . ?
F3 C501 F2 107.0(7) . . ?
F3 C501 F1 107.0(7) . . ?
F2 C501 F1 107.4(7) . . ?
F3 C501 S1 112.1(6) . . ?
F2 C501 S1 111.9(6) . . ?
F1 C501 S1 111.1(6) . . ?
O102 S1 O103 114.6(6) . . ?
O102 S1 O101 116.1(5) . . ?
O103 S1 O101 114.4(5) . . ?
O102 S1 C501 101.9(4) . . ?
O103 S1 C501 103.2(4) . . ?
O101 S1 C501 104.0(4) . . ?
O201 S2 O202 116.5(4) . . ?
O201 S2 O203 114.2(5) . . ?
O202 S2 O203 114.0(5) . . ?
O201 S2 C601 103.8(4) . . ?
O202 S2 C601 102.7(4) . . ?
O203 S2 C601 103.2(5) . . ?
F11 C601 F13 107.6(8) . . ?
F11 C601 F12 107.1(8) . . ?
F13 C601 F12 108.2(8) . . ?
F11 C601 S2 112.4(6) . . ?
F13 C601 S2 110.8(7) . . ?
F12 C601 S2 110.7(6) . . ?

_refine_diff_density_max         2.401
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.186





####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2320424'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 F3 N O6 Ru2 S'
_chemical_formula_weight         689.62

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'
F F 0.0171 0.0103 '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      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                   9.0966(5)
_cell_length_b                   17.9290(10)
_cell_length_c                   14.9387(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.888(2)
_cell_angle_gamma                90
_cell_volume                     2384.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9566
_cell_measurement_theta_min      2.272
_cell_measurement_theta_max      31.647

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.418
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2138
_exptl_absorpt_correction_T_max  0.3380
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1593 (selected reflections only, before parameter refinement)
 R(int) =  0.0551 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50560
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.797
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5208
_reflns_number_gt                5081
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+2.2908P] 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         5208
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0416
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.15942(2) 0.36167(2) 0.66686(2) 0.01002(4) Uani 1 1 d . . . . .
Ru2 Ru 0.42869(2) 0.29191(2) 0.68085(2) 0.00967(4) Uani 1 1 d . . . . .
C1 C 0.0905(2) 0.31627(10) 0.76414(13) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.41103(19) 0.22123(10) 0.77112(12) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.35769(19) 0.37305(10) 0.75978(12) 0.0131(3) Uani 1 1 d . . . . .
O1 O 0.04894(16) 0.29417(8) 0.82618(10) 0.0241(3) Uani 1 1 d . . . . .
O2 O 0.40023(16) 0.17739(8) 0.82454(10) 0.0240(3) Uani 1 1 d . . . . .
O3 O 0.40758(14) 0.40950(7) 0.82349(9) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.21918(19) 0.26416(10) 0.62021(11) 0.0123(3) Uani 1 1 d . . . . .
N1 N 0.15460(16) 0.21010(8) 0.57070(10) 0.0136(3) Uani 1 1 d . . . . .
C5 C -0.0085(2) 0.21092(11) 0.53186(14) 0.0203(4) Uani 1 1 d . . . . .
H5A H -0.0601 0.2396 0.5720 0.030 Uiso 1 1 calc R U . . .
H5B H -0.0468 0.1597 0.5267 0.030 Uiso 1 1 calc R U . . .
H5C H -0.0269 0.2340 0.4711 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2420(2) 0.14555(10) 0.54554(12) 0.0136(3) Uani 1 1 d . . . . .
H6 H 0.3487 0.1524 0.5781 0.016 Uiso 1 1 calc R U . . .
C7 C 0.2400(2) 0.14603(10) 0.44297(12) 0.0169(4) Uani 1 1 d . . . . .
H7A H 0.2794 0.1942 0.4256 0.020 Uiso 1 1 calc R U . . .
H7B H 0.1355 0.1403 0.4082 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3367(2) 0.08202(11) 0.41963(13) 0.0193(4) Uani 1 1 d . . . . .
H8A H 0.3300 0.0806 0.3527 0.023 Uiso 1 1 calc R U . . .
H8B H 0.4429 0.0909 0.4494 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2859(2) 0.00718(11) 0.45130(14) 0.0235(4) Uani 1 1 d . . . . .
H9A H 0.1830 -0.0040 0.4172 0.028 Uiso 1 1 calc R U . . .
H9B H 0.3535 -0.0327 0.4380 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2879(3) 0.00859(11) 0.55359(15) 0.0248(4) Uani 1 1 d . . . . .
H10A H 0.3922 0.0159 0.5879 0.030 Uiso 1 1 calc R U . . .
H10B H 0.2516 -0.0399 0.5723 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1885(2) 0.07130(10) 0.57702(14) 0.0225(4) Uani 1 1 d . . . . .
H11A H 0.0827 0.0624 0.5463 0.027 Uiso 1 1 calc R U . . .
H11B H 0.1939 0.0725 0.6439 0.027 Uiso 1 1 calc R U . . .
C101 C 0.0752(2) 0.40989(10) 0.52565(12) 0.0183(4) Uani 1 1 d . . . . .
H101 H 0.0790 0.3848 0.4664 0.022 Uiso 1 1 calc R U . . .
C102 C 0.1847(2) 0.45932(10) 0.57422(13) 0.0173(4) Uani 1 1 d . . . . .
H102 H 0.2796 0.4747 0.5554 0.021 Uiso 1 1 calc R U . . .
C103 C 0.1316(2) 0.48719(10) 0.65133(13) 0.0183(4) Uani 1 1 d . . . . .
H103 H 0.1822 0.5256 0.6956 0.022 Uiso 1 1 calc R U . . .
C104 C -0.0089(2) 0.45401(11) 0.65079(13) 0.0199(4) Uani 1 1 d . . . . .
H104 H -0.0764 0.4657 0.6939 0.024 Uiso 1 1 calc R U . . .
C105 C -0.0443(2) 0.40555(11) 0.57284(13) 0.0198(4) Uani 1 1 d . . . . .
H105 H -0.1410 0.3781 0.5519 0.024 Uiso 1 1 calc R U . . .
C201 C 0.5362(2) 0.28238(11) 0.55605(13) 0.0178(4) Uani 1 1 d . . . . .
H201 H 0.4875 0.2615 0.4951 0.021 Uiso 1 1 calc R U . . .
C202 C 0.6194(2) 0.24130(11) 0.63100(13) 0.0167(4) Uani 1 1 d . . . . .
H202 H 0.6434 0.1869 0.6309 0.020 Uiso 1 1 calc R U . . .
C203 C 0.67897(19) 0.29352(11) 0.70245(13) 0.0167(4) Uani 1 1 d . . . . .
H203 H 0.7509 0.2816 0.7609 0.020 Uiso 1 1 calc R U . . .
C204 C 0.6290(2) 0.36518(10) 0.67188(13) 0.0171(4) Uani 1 1 d . . . . .
H204 H 0.6567 0.4129 0.7060 0.021 Uiso 1 1 calc R U . . .
C205 C 0.5388(2) 0.35865(11) 0.58175(13) 0.0176(4) Uani 1 1 d . . . . .
H205 H 0.4918 0.4008 0.5422 0.021 Uiso 1 1 calc R U . . .
C301 C 0.5240(2) 0.60436(11) 0.70598(14) 0.0225(4) Uani 1 1 d . . . . .
F1 F 0.41170(14) 0.62563(8) 0.63876(10) 0.0345(3) Uani 1 1 d . . . . .
F2 F 0.53404(16) 0.65392(7) 0.77419(9) 0.0337(3) Uani 1 1 d . . . . .
F3 F 0.48593(16) 0.53890(7) 0.73761(10) 0.0369(3) Uani 1 1 d . . . . .
S1 S 0.70024(5) 0.59624(2) 0.66677(3) 0.01457(9) Uani 1 1 d . . . . .
O11 O 0.72033(16) 0.66943(8) 0.63074(10) 0.0222(3) Uani 1 1 d . . . . .
O12 O 0.80638(17) 0.57646(9) 0.74895(10) 0.0269(3) Uani 1 1 d . . . . .
O13 O 0.66694(16) 0.53784(8) 0.59921(9) 0.0219(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.8825(19) . ?
Ru1 C4 1.9984(17) . ?
Ru1 C3 2.0469(18) . ?
Ru1 C105 2.2258(18) . ?
Ru1 C104 2.2341(18) . ?
Ru1 C101 2.2624(18) . ?
Ru1 C103 2.2712(18) . ?
Ru1 C102 2.2725(18) . ?
Ru1 Ru2 2.7197(2) . ?
Ru2 C2 1.8814(19) . ?
Ru2 C4 1.9973(17) . ?
Ru2 C3 2.0585(17) . ?
Ru2 C202 2.2177(17) . ?
Ru2 C203 2.2329(17) . ?
Ru2 C204 2.2728(18) . ?
Ru2 C201 2.2833(18) . ?
Ru2 C205 2.2884(18) . ?
C1 O1 1.141(2) . ?
C2 O2 1.139(2) . ?
C3 O3 1.167(2) . ?
C4 N1 1.286(2) . ?
N1 C5 1.478(2) . ?
N1 C6 1.495(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.525(2) . ?
C6 C7 1.529(2) . ?
C6 H6 1.0000 . ?
C7 C8 1.529(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.525(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.528(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C101 C105 1.415(3) . ?
C101 C102 1.416(3) . ?
C101 H101 1.0000 . ?
C102 C103 1.428(3) . ?
C102 H102 1.0000 . ?
C103 C104 1.408(3) . ?
C103 H103 1.0000 . ?
C104 C105 1.435(3) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.419(3) . ?
C201 C202 1.421(3) . ?
C201 H201 1.0000 . ?
C202 C203 1.439(3) . ?
C202 H202 1.0000 . ?
C203 C204 1.407(3) . ?
C203 H203 1.0000 . ?
C204 C205 1.430(3) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F1 1.332(2) . ?
C301 F3 1.337(2) . ?
C301 F2 1.341(2) . ?
C301 S1 1.823(2) . ?
S1 O12 1.4412(15) . ?
S1 O13 1.4424(14) . ?
S1 O11 1.4442(14) . ?

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
C1 Ru1 C4 92.80(7) . . ?
C1 Ru1 C3 84.65(7) . . ?
C4 Ru1 C3 93.36(7) . . ?
C1 Ru1 C105 105.86(7) . . ?
C4 Ru1 C105 109.88(7) . . ?
C3 Ru1 C105 153.58(7) . . ?
C1 Ru1 C104 94.21(7) . . ?
C4 Ru1 C104 147.19(7) . . ?
C3 Ru1 C104 119.18(7) . . ?
C105 Ru1 C104 37.55(7) . . ?
C1 Ru1 C101 141.49(7) . . ?
C4 Ru1 C101 94.20(7) . . ?
C3 Ru1 C101 132.53(7) . . ?
C105 Ru1 C101 36.74(7) . . ?
C104 Ru1 C101 61.56(7) . . ?
C1 Ru1 C103 117.35(7) . . ?
C4 Ru1 C103 149.75(7) . . ?
C3 Ru1 C103 91.98(7) . . ?
C105 Ru1 C103 61.61(7) . . ?
C104 Ru1 C103 36.41(7) . . ?
C101 Ru1 C103 61.11(7) . . ?
C1 Ru1 C102 153.49(7) . . ?
C4 Ru1 C102 113.12(7) . . ?
C3 Ru1 C102 98.67(7) . . ?
C105 Ru1 C102 61.25(7) . . ?
C104 Ru1 C102 61.10(7) . . ?
C101 Ru1 C102 36.39(7) . . ?
C103 Ru1 C102 36.63(7) . . ?
C1 Ru1 Ru2 100.36(5) . . ?
C4 Ru1 Ru2 47.09(5) . . ?
C3 Ru1 Ru2 48.69(5) . . ?
C105 Ru1 Ru2 146.17(5) . . ?
C104 Ru1 Ru2 159.30(5) . . ?
C101 Ru1 Ru2 111.95(5) . . ?
C103 Ru1 Ru2 122.90(5) . . ?
C102 Ru1 Ru2 101.45(5) . . ?
C2 Ru2 C4 86.72(7) . . ?
C2 Ru2 C3 88.98(7) . . ?
C4 Ru2 C3 93.05(7) . . ?
C2 Ru2 C202 98.81(7) . . ?
C4 Ru2 C202 119.01(7) . . ?
C3 Ru2 C202 147.24(7) . . ?
C2 Ru2 C203 98.06(7) . . ?
C4 Ru2 C203 156.64(7) . . ?
C3 Ru2 C203 109.82(7) . . ?
C202 Ru2 C203 37.74(7) . . ?
C2 Ru2 C204 128.28(7) . . ?
C4 Ru2 C204 144.99(7) . . ?
C3 Ru2 C204 88.59(7) . . ?
C202 Ru2 C204 61.62(7) . . ?
C203 Ru2 C204 36.38(7) . . ?
C2 Ru2 C201 130.46(7) . . ?
C4 Ru2 C201 98.06(7) . . ?
C3 Ru2 C201 139.32(7) . . ?
C202 Ru2 C201 36.77(7) . . ?
C203 Ru2 C201 61.53(7) . . ?
C204 Ru2 C201 60.76(7) . . ?
C2 Ru2 C205 158.32(7) . . ?
C4 Ru2 C205 109.92(7) . . ?
C3 Ru2 C205 103.41(7) . . ?
C202 Ru2 C205 61.32(7) . . ?
C203 Ru2 C205 61.16(7) . . ?
C204 Ru2 C205 36.54(7) . . ?
C201 Ru2 C205 36.17(7) . . ?
C2 Ru2 Ru1 98.99(5) . . ?
C4 Ru2 Ru1 47.12(5) . . ?
C3 Ru2 Ru1 48.33(5) . . ?
C202 Ru2 Ru1 156.44(5) . . ?
C203 Ru2 Ru1 151.71(5) . . ?
C204 Ru2 Ru1 116.75(5) . . ?
C201 Ru2 Ru1 120.15(5) . . ?
C205 Ru2 Ru1 102.54(5) . . ?
O1 C1 Ru1 174.61(16) . . ?
O2 C2 Ru2 178.69(16) . . ?
O3 C3 Ru1 138.54(14) . . ?
O3 C3 Ru2 138.41(14) . . ?
Ru1 C3 Ru2 82.98(7) . . ?
N1 C4 Ru2 136.81(13) . . ?
N1 C4 Ru1 137.33(13) . . ?
Ru2 C4 Ru1 85.79(7) . . ?
C4 N1 C5 121.42(15) . . ?
C4 N1 C6 121.64(15) . . ?
C5 N1 C6 116.85(14) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C11 112.24(14) . . ?
N1 C6 C7 110.51(14) . . ?
C11 C6 C7 112.05(15) . . ?
N1 C6 H6 107.2 . . ?
C11 C6 H6 107.2 . . ?
C7 C6 H6 107.2 . . ?
C6 C7 C8 109.61(15) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C7 111.37(16) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 110.76(16) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.89(17) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C6 C11 C10 109.29(15) . . ?
C6 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C6 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C105 C101 C102 108.10(17) . . ?
C105 C101 Ru1 70.22(10) . . ?
C102 C101 Ru1 72.19(10) . . ?
C105 C101 H101 125.9 . . ?
C102 C101 H101 125.9 . . ?
Ru1 C101 H101 125.9 . . ?
C101 C102 C103 108.26(17) . . ?
C101 C102 Ru1 71.42(10) . . ?
C103 C102 Ru1 71.64(10) . . ?
C101 C102 H102 125.8 . . ?
C103 C102 H102 125.8 . . ?
Ru1 C102 H102 125.8 . . ?
C104 C103 C102 107.75(17) . . ?
C104 C103 Ru1 70.36(10) . . ?
C102 C103 Ru1 71.73(10) . . ?
C104 C103 H103 126.1 . . ?
C102 C103 H103 126.1 . . ?
Ru1 C103 H103 126.1 . . ?
C103 C104 C105 108.20(17) . . ?
C103 C104 Ru1 73.23(10) . . ?
C105 C104 Ru1 70.92(10) . . ?
C103 C104 H104 125.8 . . ?
C105 C104 H104 125.8 . . ?
Ru1 C104 H104 125.8 . . ?
C101 C105 C104 107.67(17) . . ?
C101 C105 Ru1 73.03(10) . . ?
C104 C105 Ru1 71.54(10) . . ?
C101 C105 H105 126.0 . . ?
C104 C105 H105 126.0 . . ?
Ru1 C105 H105 126.0 . . ?
C205 C201 C202 108.05(16) . . ?
C205 C201 Ru2 72.11(10) . . ?
C202 C201 Ru2 69.11(10) . . ?
C205 C201 H201 126.0 . . ?
C202 C201 H201 126.0 . . ?
Ru2 C201 H201 126.0 . . ?
C201 C202 C203 107.77(16) . . ?
C201 C202 Ru2 74.12(10) . . ?
C203 C202 Ru2 71.70(10) . . ?
C201 C202 H202 125.9 . . ?
C203 C202 H202 125.9 . . ?
Ru2 C202 H202 125.9 . . ?
C204 C203 C202 107.83(16) . . ?
C204 C203 Ru2 73.35(10) . . ?
C202 C203 Ru2 70.56(10) . . ?
C204 C203 H203 126.0 . . ?
C202 C203 H203 126.0 . . ?
Ru2 C203 H203 126.0 . . ?
C203 C204 C205 108.37(16) . . ?
C203 C204 Ru2 70.26(10) . . ?
C205 C204 Ru2 72.32(10) . . ?
C203 C204 H204 125.8 . . ?
C205 C204 H204 125.8 . . ?
Ru2 C204 H204 125.8 . . ?
C201 C205 C204 107.93(16) . . ?
C201 C205 Ru2 71.72(10) . . ?
C204 C205 Ru2 71.13(10) . . ?
C201 C205 H205 126.0 . . ?
C204 C205 H205 126.0 . . ?
Ru2 C205 H205 126.0 . . ?
F1 C301 F3 107.67(17) . . ?
F1 C301 F2 107.74(16) . . ?
F3 C301 F2 107.17(16) . . ?
F1 C301 S1 111.67(14) . . ?
F3 C301 S1 110.64(14) . . ?
F2 C301 S1 111.75(14) . . ?
O12 S1 O13 115.13(9) . . ?
O12 S1 O11 115.28(9) . . ?
O13 S1 O11 115.04(8) . . ?
O12 S1 C301 103.01(9) . . ?
O13 S1 C301 102.19(9) . . ?
O11 S1 C301 103.56(9) . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.062


####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2320426'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_2d                  
;
PROBLEM: The value of sine(theta_max)/wavelegth is less
RESPONSE: These crystals were very thin plates
and their quality was very low. Therefore,
the data have been cut at 2theta = 46.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19 F3 N2 O6 Ru2 S'
_chemical_formula_weight         722.61

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.2614(18)
_cell_length_b                   20.816(4)
_cell_length_c                   12.842(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.530(5)
_cell_angle_gamma                90
_cell_volume                     2448.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.2145
_cell_measurement_theta_max      27.302

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.387
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3905
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1807 (selected reflections only, before parameter refinement)
 R(int) =  0.0933 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16763
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         22.994
_diffrn_reflns_theta_full        22.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3347
_reflns_number_gt                2676
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+229.0045P] 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         3347
_refine_ls_number_parameters     344
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.1457
_refine_ls_wR_factor_ref         0.3228
_refine_ls_wR_factor_gt          0.3133
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.213
_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 0.1874(2) 0.58195(11) 0.68819(15) 0.0249(6) Uani 1 1 d . . . . .
Ru2 Ru 0.4731(2) 0.59071(10) 0.76206(15) 0.0235(6) Uani 1 1 d . . . . .
N1 N 0.369(2) 0.6557(11) 0.5514(16) 0.028(4) Uani 1 1 d . U . . .
N2 N 0.887(2) 0.7467(11) 0.4509(16) 0.033(4) Uani 1 1 d . U . . .
H2 H 0.9485 0.7775 0.4741 0.039 Uiso 1 1 calc R U . . .
O1 O 0.308(2) 0.4792(10) 0.8403(18) 0.052(6) Uani 1 1 d . U . . .
O2 O 0.595(2) 0.4970(11) 0.6209(18) 0.055(6) Uani 1 1 d . U . . .
O3 O 0.182(2) 0.4820(10) 0.5237(16) 0.047(5) Uani 1 1 d . U . . .
C1 C 0.186(3) 0.5188(14) 0.585(2) 0.034(6) Uani 1 1 d . U . . .
C2 C 0.546(3) 0.5304(17) 0.676(2) 0.046(7) Uani 1 1 d . U . . .
C3 C 0.322(3) 0.5229(14) 0.789(2) 0.038(6) Uani 1 1 d . U . . .
C4 C 0.350(3) 0.6251(12) 0.6348(19) 0.024(4) Uani 1 1 d . U . . .
C5 C 0.245(3) 0.6718(14) 0.468(2) 0.032(6) Uani 1 1 d . U . . .
H5A H 0.1588 0.6469 0.4793 0.049 Uiso 1 1 calc R U . . .
H5B H 0.2713 0.6614 0.3989 0.049 Uiso 1 1 calc R U . . .
H5C H 0.2231 0.7178 0.4712 0.049 Uiso 1 1 calc R U . . .
C6 C 0.511(3) 0.6808(13) 0.5344(19) 0.027(4) Uani 1 1 d . U . . .
C7 C 0.571(3) 0.6555(13) 0.4555(19) 0.029(4) Uani 1 1 d . U . . .
H7 H 0.5249 0.6206 0.4162 0.034 Uiso 1 1 calc R U . . .
C8 C 0.701(3) 0.6802(13) 0.431(2) 0.030(4) Uani 1 1 d . U . . .
C9 C 0.760(3) 0.7313(13) 0.491(2) 0.031(4) Uani 1 1 d . U . . .
C10 C 0.702(3) 0.7589(14) 0.5717(19) 0.030(4) Uani 1 1 d . U . . .
H10 H 0.7485 0.7926 0.6138 0.036 Uiso 1 1 calc R U . . .
C11 C 0.568(3) 0.7331(13) 0.5869(19) 0.029(4) Uani 1 1 d . U . . .
H11 H 0.5156 0.7530 0.6362 0.034 Uiso 1 1 calc R U . . .
C12 C 0.791(3) 0.6680(14) 0.355(2) 0.033(4) Uani 1 1 d . U . . .
H12 H 0.7740 0.6366 0.3008 0.039 Uiso 1 1 calc R U . . .
C13 C 0.900(3) 0.7067(13) 0.371(2) 0.032(4) Uani 1 1 d . U . . .
H13 H 0.9793 0.7069 0.3324 0.038 Uiso 1 1 calc R U . . .
C101 C 0.050(3) 0.6714(16) 0.685(2) 0.041(5) Uani 1 1 d . U . . .
H101 H 0.0695 0.7131 0.6509 0.050 Uiso 1 1 calc R U . . .
C102 C -0.034(3) 0.6232(15) 0.639(2) 0.042(5) Uani 1 1 d . U . . .
H102 H -0.0865 0.6238 0.5649 0.050 Uiso 1 1 calc R U . . .
C103 C -0.044(3) 0.5729(16) 0.712(2) 0.043(5) Uani 1 1 d . U . . .
H103 H -0.1074 0.5338 0.7023 0.052 Uiso 1 1 calc R U . . .
C104 C 0.045(3) 0.5955(16) 0.811(2) 0.044(5) Uani 1 1 d . U . . .
H104 H 0.0559 0.5731 0.8805 0.053 Uiso 1 1 calc R U . . .
C105 C 0.096(3) 0.6547(16) 0.793(2) 0.043(5) Uani 1 1 d . U . . .
H105 H 0.1548 0.6825 0.8473 0.051 Uiso 1 1 calc R U . . .
C201 C 0.526(3) 0.6862(14) 0.839(2) 0.032(4) Uani 1 1 d . U . . .
H201 H 0.4889 0.7292 0.8125 0.039 Uiso 1 1 calc R U . . .
C202 C 0.650(3) 0.6562(13) 0.820(2) 0.033(4) Uani 1 1 d . U . . .
H202 H 0.7207 0.6745 0.7761 0.040 Uiso 1 1 calc R U . . .
C203 C 0.672(3) 0.5989(14) 0.877(2) 0.034(4) Uani 1 1 d . U . . .
H203 H 0.7600 0.5704 0.8828 0.041 Uiso 1 1 calc R U . . .
C204 C 0.557(3) 0.5949(15) 0.936(2) 0.037(4) Uani 1 1 d . U . . .
H204 H 0.5440 0.5616 0.9903 0.045 Uiso 1 1 calc R U . . .
C205 C 0.471(3) 0.6487(14) 0.911(2) 0.036(4) Uani 1 1 d . U . . .
H205 H 0.3810 0.6590 0.9423 0.043 Uiso 1 1 calc R U . . .
C301 C 0.912(6) 0.400(3) 0.842(4) 0.094(5) Uani 1 1 d . U . . .
F1 F 0.923(3) 0.4516(13) 0.906(2) 0.108(7) Uani 1 1 d . U . . .
F2 F 0.890(3) 0.4246(13) 0.7403(19) 0.109(7) Uani 1 1 d . U . . .
F3 F 1.040(3) 0.3700(16) 0.848(2) 0.121(8) Uani 1 1 d . U . . .
O11 O 0.663(4) 0.3945(17) 0.865(2) 0.104(8) Uani 1 1 d . U . . .
O12 O 0.764(4) 0.3056(15) 0.784(2) 0.093(7) Uani 1 1 d . U . . .
O13 O 0.839(3) 0.3222(11) 0.9643(16) 0.058(5) Uani 1 1 d . U . . .
S1 S 0.7880(13) 0.3445(6) 0.8654(8) 0.077(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.87(3) . ?
Ru1 C4 1.96(2) . ?
Ru1 C3 2.07(3) . ?
Ru1 C104 2.22(3) . ?
Ru1 C103 2.22(3) . ?
Ru1 C102 2.23(3) . ?
Ru1 C101 2.25(3) . ?
Ru1 C105 2.28(3) . ?
Ru1 Ru2 2.681(3) . ?
Ru2 C2 1.86(3) . ?
Ru2 C4 1.98(2) . ?
Ru2 C3 2.05(3) . ?
Ru2 C202 2.18(3) . ?
Ru2 C203 2.19(3) . ?
Ru2 C201 2.24(3) . ?
Ru2 C204 2.26(3) . ?
Ru2 C205 2.27(3) . ?
N1 C4 1.28(3) . ?
N1 C6 1.46(3) . ?
N1 C5 1.49(3) . ?
N2 C13 1.34(3) . ?
N2 C9 1.39(3) . ?
N2 H2 0.8800 . ?
O1 C3 1.14(3) . ?
O2 C2 1.14(3) . ?
O3 C1 1.09(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.34(4) . ?
C6 C11 1.35(4) . ?
C7 C8 1.39(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.38(4) . ?
C8 C12 1.40(4) . ?
C9 C10 1.37(4) . ?
C10 C11 1.39(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.29(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C101 C102 1.35(4) . ?
C101 C105 1.44(4) . ?
C101 H101 1.0000 . ?
C102 C103 1.42(4) . ?
C102 H102 1.0000 . ?
C103 C104 1.48(4) . ?
C103 H103 1.0000 . ?
C104 C105 1.35(4) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.36(4) . ?
C201 C202 1.37(4) . ?
C201 H201 1.0000 . ?
C202 C203 1.40(4) . ?
C202 H202 1.0000 . ?
C203 C204 1.40(4) . ?
C203 H203 1.0000 . ?
C204 C205 1.39(4) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F3 1.33(6) . ?
C301 F1 1.35(5) . ?
C301 F2 1.39(5) . ?
C301 S1 1.68(5) . ?
O11 S1 1.56(3) . ?
O12 S1 1.31(3) . ?
O13 S1 1.37(2) . ?

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
C1 Ru1 C4 89.9(11) . . ?
C1 Ru1 C3 88.1(12) . . ?
C4 Ru1 C3 93.9(11) . . ?
C1 Ru1 C104 130.8(12) . . ?
C4 Ru1 C104 139.3(11) . . ?
C3 Ru1 C104 89.8(12) . . ?
C1 Ru1 C103 97.8(12) . . ?
C4 Ru1 C103 153.5(11) . . ?
C3 Ru1 C103 111.6(11) . . ?
C104 Ru1 C103 39.0(10) . . ?
C1 Ru1 C102 99.3(12) . . ?
C4 Ru1 C102 116.6(11) . . ?
C3 Ru1 C102 148.5(11) . . ?
C104 Ru1 C102 62.2(11) . . ?
C103 Ru1 C102 37.2(11) . . ?
C1 Ru1 C101 128.7(11) . . ?
C4 Ru1 C101 94.4(11) . . ?
C3 Ru1 C101 142.2(11) . . ?
C104 Ru1 C101 60.9(12) . . ?
C103 Ru1 C101 61.1(12) . . ?
C102 Ru1 C101 35.1(10) . . ?
C1 Ru1 C105 158.0(11) . . ?
C4 Ru1 C105 106.0(11) . . ?
C3 Ru1 C105 105.4(11) . . ?
C104 Ru1 C105 34.9(11) . . ?
C103 Ru1 C105 61.3(11) . . ?
C102 Ru1 C105 60.3(11) . . ?
C101 Ru1 C105 37.1(10) . . ?
C1 Ru1 Ru2 101.6(8) . . ?
C4 Ru1 Ru2 47.5(7) . . ?
C3 Ru1 Ru2 49.2(8) . . ?
C104 Ru1 Ru2 113.5(8) . . ?
C103 Ru1 Ru2 151.6(7) . . ?
C102 Ru1 Ru2 153.3(8) . . ?
C101 Ru1 Ru2 118.4(8) . . ?
C105 Ru1 Ru2 100.4(7) . . ?
C2 Ru2 C4 88.1(12) . . ?
C2 Ru2 C3 87.3(13) . . ?
C4 Ru2 C3 93.9(11) . . ?
C2 Ru2 C202 107.7(12) . . ?
C4 Ru2 C202 111.6(10) . . ?
C3 Ru2 C202 150.4(11) . . ?
C2 Ru2 C203 96.3(12) . . ?
C4 Ru2 C203 148.2(10) . . ?
C3 Ru2 C203 117.7(11) . . ?
C202 Ru2 C203 37.3(10) . . ?
C2 Ru2 C201 141.8(12) . . ?
C4 Ru2 C201 96.0(10) . . ?
C3 Ru2 C201 130.0(11) . . ?
C202 Ru2 C201 36.0(10) . . ?
C203 Ru2 C201 61.8(10) . . ?
C2 Ru2 C204 120.9(12) . . ?
C4 Ru2 C204 150.9(10) . . ?
C3 Ru2 C204 90.1(11) . . ?
C202 Ru2 C204 60.3(10) . . ?
C203 Ru2 C204 36.7(10) . . ?
C201 Ru2 C204 60.5(10) . . ?
C2 Ru2 C205 155.5(12) . . ?
C4 Ru2 C205 115.4(10) . . ?
C3 Ru2 C205 97.5(11) . . ?
C202 Ru2 C205 58.5(10) . . ?
C203 Ru2 C205 60.1(10) . . ?
C201 Ru2 C205 35.2(10) . . ?
C204 Ru2 C205 35.6(10) . . ?
C2 Ru2 Ru1 99.7(9) . . ?
C4 Ru2 Ru1 46.9(7) . . ?
C3 Ru2 Ru1 49.7(8) . . ?
C202 Ru2 Ru1 144.9(7) . . ?
C203 Ru2 Ru1 158.7(7) . . ?
C201 Ru2 Ru1 110.8(7) . . ?
C204 Ru2 Ru1 122.0(7) . . ?
C205 Ru2 Ru1 101.8(7) . . ?
C4 N1 C6 123(2) . . ?
C4 N1 C5 122(2) . . ?
C6 N1 C5 115(2) . . ?
C13 N2 C9 108(2) . . ?
C13 N2 H2 125.9 . . ?
C9 N2 H2 125.9 . . ?
O3 C1 Ru1 178(3) . . ?
O2 C2 Ru2 175(3) . . ?
O1 C3 Ru2 142(2) . . ?
O1 C3 Ru1 137(2) . . ?
Ru2 C3 Ru1 81.2(10) . . ?
N1 C4 Ru1 136.4(19) . . ?
N1 C4 Ru2 137.6(19) . . ?
Ru1 C4 Ru2 85.6(10) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121(2) . . ?
C7 C6 N1 117(2) . . ?
C11 C6 N1 121(2) . . ?
C6 C7 C8 120(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 116(3) . . ?
C9 C8 C12 108(2) . . ?
C7 C8 C12 136(3) . . ?
C10 C9 C8 126(2) . . ?
C10 C9 N2 129(3) . . ?
C8 C9 N2 105(2) . . ?
C9 C10 C11 114(3) . . ?
C9 C10 H10 123.2 . . ?
C11 C10 H10 123.2 . . ?
C6 C11 C10 123(3) . . ?
C6 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C12 C8 108(3) . . ?
C13 C12 H12 126.1 . . ?
C8 C12 H12 126.1 . . ?
C12 C13 N2 111(2) . . ?
C12 C13 H13 124.5 . . ?
N2 C13 H13 124.5 . . ?
C102 C101 C105 108(3) . . ?
C102 C101 Ru1 71.4(18) . . ?
C105 C101 Ru1 72.3(17) . . ?
C102 C101 H101 125.8 . . ?
C105 C101 H101 125.8 . . ?
Ru1 C101 H101 125.8 . . ?
C101 C102 C103 110(3) . . ?
C101 C102 Ru1 73.5(17) . . ?
C103 C102 Ru1 71.1(16) . . ?
C101 C102 H102 124.8 . . ?
C103 C102 H102 124.8 . . ?
Ru1 C102 H102 124.8 . . ?
C102 C103 C104 105(3) . . ?
C102 C103 Ru1 71.7(16) . . ?
C104 C103 Ru1 70.4(15) . . ?
C102 C103 H103 127.5 . . ?
C104 C103 H103 127.5 . . ?
Ru1 C103 H103 127.5 . . ?
C105 C104 C103 108(3) . . ?
C105 C104 Ru1 74.9(18) . . ?
C103 C104 Ru1 70.6(16) . . ?
C105 C104 H104 125.7 . . ?
C103 C104 H104 125.7 . . ?
Ru1 C104 H104 125.7 . . ?
C104 C105 C101 109(3) . . ?
C104 C105 Ru1 70.2(18) . . ?
C101 C105 Ru1 70.6(17) . . ?
C104 C105 H105 125.6 . . ?
C101 C105 H105 125.6 . . ?
Ru1 C105 H105 125.6 . . ?
C205 C201 C202 106(3) . . ?
C205 C201 Ru2 73.4(17) . . ?
C202 C201 Ru2 69.5(16) . . ?
C205 C201 H201 127.1 . . ?
C202 C201 H201 127.1 . . ?
Ru2 C201 H201 127.1 . . ?
C201 C202 C203 111(3) . . ?
C201 C202 Ru2 74.5(16) . . ?
C203 C202 Ru2 71.8(15) . . ?
C201 C202 H202 124.4 . . ?
C203 C202 H202 124.4 . . ?
Ru2 C202 H202 124.4 . . ?
C202 C203 C204 106(3) . . ?
C202 C203 Ru2 70.9(15) . . ?
C204 C203 Ru2 74.4(15) . . ?
C202 C203 H203 126.8 . . ?
C204 C203 H203 126.8 . . ?
Ru2 C203 H203 126.8 . . ?
C205 C204 C203 106(3) . . ?
C205 C204 Ru2 72.3(16) . . ?
C203 C204 Ru2 68.9(15) . . ?
C205 C204 H204 126.8 . . ?
C203 C204 H204 126.8 . . ?
Ru2 C204 H204 126.8 . . ?
C201 C205 C204 111(3) . . ?
C201 C205 Ru2 71.4(16) . . ?
C204 C205 Ru2 72.0(16) . . ?
C201 C205 H205 124.3 . . ?
C204 C205 H205 124.3 . . ?
Ru2 C205 H205 124.3 . . ?
F3 C301 F1 110(4) . . ?
F3 C301 F2 104(4) . . ?
F1 C301 F2 105(4) . . ?
F3 C301 S1 107(4) . . ?
F1 C301 S1 116(4) . . ?
F2 C301 S1 114(3) . . ?
O12 S1 O13 121.6(19) . . ?
O12 S1 O11 112(2) . . ?
O13 S1 O11 112.3(16) . . ?
O12 S1 C301 109(2) . . ?
O13 S1 C301 104(2) . . ?
O11 S1 C301 94(2) . . ?

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
N2 H2 O13 0.88 2.22 3.05(3) 157.5 2_756
C5 H5B O12 0.98 2.42 3.26(4) 143.1 3_666
C5 H5C O13 0.98 2.43 3.37(4) 161.7 2_656

_refine_diff_density_max         2.893
_refine_diff_density_min         -2.922
_refine_diff_density_rms         0.269


