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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2184393'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-09-27 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            'C26 H21 Cl O2 Ru2'
_chemical_formula_weight         603.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4345(4)
_cell_length_b                   14.0906(5)
_cell_length_c                   16.9952(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.7350(10)
_cell_angle_gamma                90
_cell_volume                     2185.00(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9681
_cell_measurement_theta_min      2.659
_cell_measurement_theta_max      33.791

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             1192
_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    1.526
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_T_max  0.4359
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1690 (selected reflections only, before parameter refinement)
 R(int) =  0.0504 (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            32458
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4749
_reflns_number_gt                4722
_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)+(0.0070P)²+3.1888P] 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         4749
_refine_ls_number_parameters     280
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.199
_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 0.25986(2) 0.19075(2) 0.26116(2) 0.01275(5) Uani 1 1 d . . . . .
Ru2 Ru 0.52354(2) 0.17577(2) 0.37494(2) 0.01129(5) Uani 1 1 d . . . . .
Cl1 Cl 0.40356(5) 0.21202(4) 0.48237(3) 0.01923(10) Uani 1 1 d . . . . .
C1 C 0.44724(19) 0.27334(13) 0.27427(11) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.4839(2) 0.33045(13) 0.34494(12) 0.0138(4) Uani 1 1 d . . . . .
H2 H 0.3944 0.3542 0.3600 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5064(2) 0.29784(14) 0.20351(11) 0.0134(4) Uani 1 1 d . . . . .
C4 C 0.5796(2) 0.23610(14) 0.16318(12) 0.0162(4) Uani 1 1 d . . . . .
H4 H 0.5921 0.1715 0.1794 0.019 Uiso 1 1 calc R U . . .
C5 C 0.6345(2) 0.26840(15) 0.09930(12) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.6875 0.2262 0.0738 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6126(2) 0.36132(15) 0.07259(12) 0.0182(4) Uani 1 1 d . . . . .
H6 H 0.6503 0.3829 0.0290 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5352(2) 0.42269(15) 0.11016(12) 0.0178(4) Uani 1 1 d . . . . .
H7 H 0.5172 0.4861 0.0913 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4841(2) 0.39157(14) 0.17509(12) 0.0157(4) Uani 1 1 d . . . . .
H8 H 0.4328 0.4345 0.2010 0.019 Uiso 1 1 calc R U . . .
C9 C 0.6067(2) 0.39892(14) 0.36808(11) 0.0147(4) Uani 1 1 d . . . . .
C10 C 0.5923(2) 0.47197(15) 0.42084(12) 0.0183(4) Uani 1 1 d . . . . .
H10 H 0.5036 0.4779 0.4371 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7050(3) 0.53636(15) 0.45017(13) 0.0224(4) Uani 1 1 d . . . . .
H11 H 0.6922 0.5861 0.4855 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8356(2) 0.52804(15) 0.42803(13) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.9142 0.5704 0.4496 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8510(2) 0.45732(15) 0.37404(13) 0.0209(4) Uani 1 1 d . . . . .
H13 H 0.9398 0.4522 0.3577 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7378(2) 0.39414(15) 0.34370(13) 0.0191(4) Uani 1 1 d . . . . .
H14 H 0.7492 0.3469 0.3059 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3023(2) 0.11907(17) 0.17806(13) 0.0232(5) Uani 1 1 d . . . . .
C22 C 0.3450(2) 0.08594(14) 0.33821(12) 0.0169(4) Uani 1 1 d . . . . .
O21 O 0.3195(2) 0.07171(15) 0.12668(11) 0.0392(5) Uani 1 1 d . . . . .
O22 O 0.31520(17) 0.01044(11) 0.35743(10) 0.0272(4) Uani 1 1 d . . . . .
C101 C 0.1093(3) 0.3179(2) 0.2450(2) 0.0470(8) Uani 1 1 d . U . . .
H101 H 0.1328 0.3837 0.2301 0.056 Uiso 1 1 calc R U . . .
C102 C 0.1232(2) 0.28310(18) 0.32435(16) 0.0296(5) Uani 1 1 d . U . . .
H102 H 0.1604 0.3193 0.3761 0.035 Uiso 1 1 calc R U . . .
C103 C 0.0656(2) 0.19224(18) 0.31734(15) 0.0277(5) Uani 1 1 d . U . . .
H103 H 0.0566 0.1518 0.3641 0.033 Uiso 1 1 calc R U . . .
C104 C 0.0165(2) 0.1670(2) 0.23647(18) 0.0384(6) Uani 1 1 d . U . . .
H104 H -0.0375 0.1076 0.2148 0.046 Uiso 1 1 calc R U . . .
C105 C 0.0447(3) 0.2444(3) 0.18999(16) 0.0519(9) Uani 1 1 d . U . . .
H105 H 0.0124 0.2500 0.1294 0.062 Uiso 1 1 calc R U . . .
C201 C 0.7047(2) 0.11460(18) 0.47375(14) 0.0254(5) Uani 1 1 d . . . . .
H201 H 0.7102 0.1165 0.5333 0.030 Uiso 1 1 calc R U . . .
C202 C 0.7624(2) 0.18392(17) 0.43046(14) 0.0246(5) Uani 1 1 d . . . . .
H202 H 0.8184 0.2419 0.4541 0.030 Uiso 1 1 calc R U . . .
C203 C 0.7345(2) 0.15280(17) 0.34783(14) 0.0230(4) Uani 1 1 d . . . . .
H203 H 0.7694 0.1847 0.3037 0.028 Uiso 1 1 calc R U . . .
C204 C 0.6585(2) 0.06523(16) 0.34085(15) 0.0255(5) Uani 1 1 d . . . . .
H204 H 0.6306 0.0246 0.2910 0.031 Uiso 1 1 calc R U . . .
C205 C 0.6398(2) 0.04145(16) 0.41951(15) 0.0255(5) Uani 1 1 d . . . . .
H205 H 0.5941 -0.0179 0.4341 0.031 Uiso 1 1 calc R 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 C21 1.861(2) . ?
Ru1 C22 2.001(2) . ?
Ru1 C1 2.0806(19) . ?
Ru1 C105 2.215(2) . ?
Ru1 C104 2.252(2) . ?
Ru1 C101 2.259(2) . ?
Ru1 C103 2.272(2) . ?
Ru1 C102 2.284(2) . ?
Ru1 Ru2 2.7433(2) . ?
Ru2 C22 2.072(2) . ?
Ru2 C1 2.1700(18) . ?
Ru2 C203 2.178(2) . ?
Ru2 C204 2.181(2) . ?
Ru2 C202 2.213(2) . ?
Ru2 C205 2.222(2) . ?
Ru2 C201 2.241(2) . ?
Ru2 C2 2.2480(19) . ?
Ru2 Cl1 2.4345(5) . ?
C1 C2 1.413(3) . ?
C1 C3 1.489(3) . ?
C2 C9 1.482(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.394(3) . ?
C3 C8 1.404(3) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 C14 1.403(3) . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C21 O21 1.143(3) . ?
C22 O22 1.168(3) . ?
C101 C102 1.410(4) . ?
C101 C105 1.424(5) . ?
C101 H101 1.0000 . ?
C102 C103 1.384(4) . ?
C102 H102 1.0000 . ?
C103 C104 1.381(4) . ?
C103 H103 1.0000 . ?
C104 C105 1.411(5) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C202 1.412(3) . ?
C201 C205 1.414(4) . ?
C201 H201 1.0000 . ?
C202 C203 1.430(3) . ?
C202 H202 1.0000 . ?
C203 C204 1.417(3) . ?
C203 H203 1.0000 . ?
C204 C205 1.432(3) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?

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
C21 Ru1 C22 88.17(10) . . ?
C21 Ru1 C1 92.52(8) . . ?
C22 Ru1 C1 98.85(7) . . ?
C21 Ru1 C105 96.61(11) . . ?
C22 Ru1 C105 140.24(12) . . ?
C1 Ru1 C105 120.21(12) . . ?
C21 Ru1 C104 100.60(9) . . ?
C22 Ru1 C104 103.47(10) . . ?
C1 Ru1 C104 154.35(10) . . ?
C105 Ru1 C104 36.82(12) . . ?
C21 Ru1 C101 126.02(12) . . ?
C22 Ru1 C101 143.14(10) . . ?
C1 Ru1 C101 93.44(9) . . ?
C105 Ru1 C101 37.10(13) . . ?
C104 Ru1 C101 61.02(11) . . ?
C21 Ru1 C103 132.55(9) . . ?
C22 Ru1 C103 87.96(8) . . ?
C1 Ru1 C103 134.76(8) . . ?
C105 Ru1 C103 60.07(9) . . ?
C104 Ru1 C103 35.53(9) . . ?
C101 Ru1 C103 59.64(9) . . ?
C21 Ru1 C102 157.29(9) . . ?
C22 Ru1 C102 107.07(9) . . ?
C1 Ru1 C102 101.36(8) . . ?
C105 Ru1 C102 60.89(10) . . ?
C104 Ru1 C102 60.07(9) . . ?
C101 Ru1 C102 36.16(11) . . ?
C103 Ru1 C102 35.37(9) . . ?
C21 Ru1 Ru2 99.31(7) . . ?
C22 Ru1 Ru2 48.77(6) . . ?
C1 Ru1 Ru2 51.25(5) . . ?
C105 Ru1 Ru2 162.17(10) . . ?
C104 Ru1 Ru2 144.97(8) . . ?
C101 Ru1 Ru2 125.17(10) . . ?
C103 Ru1 Ru2 112.85(6) . . ?
C102 Ru1 Ru2 103.40(6) . . ?
C22 Ru2 C1 93.91(7) . . ?
C22 Ru2 C203 124.18(9) . . ?
C1 Ru2 C203 93.73(7) . . ?
C22 Ru2 C204 88.19(8) . . ?
C1 Ru2 C204 109.99(8) . . ?
C203 Ru2 C204 37.93(9) . . ?
C22 Ru2 C202 145.23(8) . . ?
C1 Ru2 C202 113.62(8) . . ?
C203 Ru2 C202 38.01(9) . . ?
C204 Ru2 C202 63.30(9) . . ?
C22 Ru2 C205 82.83(8) . . ?
C1 Ru2 C205 147.62(8) . . ?
C203 Ru2 C205 63.08(8) . . ?
C204 Ru2 C205 37.95(9) . . ?
C202 Ru2 C205 62.50(8) . . ?
C22 Ru2 C201 113.41(9) . . ?
C1 Ru2 C201 150.59(8) . . ?
C203 Ru2 C201 62.47(8) . . ?
C204 Ru2 C201 62.55(9) . . ?
C202 Ru2 C201 36.96(8) . . ?
C205 Ru2 C201 36.95(9) . . ?
C22 Ru2 C2 116.64(7) . . ?
C1 Ru2 C2 37.27(7) . . ?
C203 Ru2 C2 101.79(8) . . ?
C204 Ru2 C2 134.97(8) . . ?
C202 Ru2 C2 97.99(8) . . ?
C205 Ru2 C2 160.48(8) . . ?
C201 Ru2 C2 126.44(8) . . ?
C22 Ru2 Cl1 81.77(6) . . ?
C1 Ru2 Cl1 109.52(5) . . ?
C203 Ru2 Cl1 144.49(6) . . ?
C204 Ru2 Cl1 139.74(7) . . ?
C202 Ru2 Cl1 106.65(7) . . ?
C205 Ru2 Cl1 101.91(6) . . ?
C201 Ru2 Cl1 86.00(6) . . ?
C2 Ru2 Cl1 83.37(5) . . ?
C22 Ru2 Ru1 46.59(6) . . ?
C1 Ru2 Ru1 48.39(5) . . ?
C203 Ru2 Ru1 125.16(6) . . ?
C204 Ru2 Ru1 110.71(6) . . ?
C202 Ru2 Ru1 159.85(6) . . ?
C205 Ru2 Ru1 125.90(6) . . ?
C201 Ru2 Ru1 160.00(6) . . ?
C2 Ru2 Ru1 72.35(5) . . ?
Cl1 Ru2 Ru1 90.072(13) . . ?
C2 C1 C3 119.55(17) . . ?
C2 C1 Ru1 115.28(13) . . ?
C3 C1 Ru1 121.72(13) . . ?
C2 C1 Ru2 74.36(11) . . ?
C3 C1 Ru2 131.78(13) . . ?
Ru1 C1 Ru2 80.36(7) . . ?
C1 C2 C9 127.01(17) . . ?
C1 C2 Ru2 68.37(11) . . ?
C9 C2 Ru2 119.82(13) . . ?
C1 C2 H2 111.6 . . ?
C9 C2 H2 111.6 . . ?
Ru2 C2 H2 111.6 . . ?
C4 C3 C8 117.88(17) . . ?
C4 C3 C1 125.90(18) . . ?
C8 C3 C1 116.22(17) . . ?
C5 C4 C3 120.53(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.73(19) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.37(18) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 120.04(19) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 121.38(18) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C10 C9 C14 117.56(18) . . ?
C10 C9 C2 117.01(18) . . ?
C14 C9 C2 125.38(18) . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.44(19) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C9 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O21 C21 Ru1 175.3(2) . . ?
O22 C22 Ru1 140.34(17) . . ?
O22 C22 Ru2 135.01(17) . . ?
Ru1 C22 Ru2 84.65(8) . . ?
C102 C101 C105 107.1(2) . . ?
C102 C101 Ru1 72.86(13) . . ?
C105 C101 Ru1 69.77(15) . . ?
C102 C101 H101 126.3 . . ?
C105 C101 H101 126.3 . . ?
Ru1 C101 H101 126.3 . . ?
C103 C102 C101 107.5(2) . . ?
C103 C102 Ru1 71.85(13) . . ?
C101 C102 Ru1 70.99(14) . . ?
C103 C102 H102 126.2 . . ?
C101 C102 H102 126.2 . . ?
Ru1 C102 H102 126.2 . . ?
C104 C103 C102 110.4(2) . . ?
C104 C103 Ru1 71.45(13) . . ?
C102 C103 Ru1 72.78(13) . . ?
C104 C103 H103 124.8 . . ?
C102 C103 H103 124.8 . . ?
Ru1 C103 H103 124.8 . . ?
C103 C104 C105 107.1(3) . . ?
C103 C104 Ru1 73.01(13) . . ?
C105 C104 Ru1 70.18(14) . . ?
C103 C104 H104 126.3 . . ?
C105 C104 H104 126.3 . . ?
Ru1 C104 H104 126.3 . . ?
C104 C105 C101 107.8(2) . . ?
C104 C105 Ru1 73.00(15) . . ?
C101 C105 Ru1 73.13(14) . . ?
C104 C105 H105 125.9 . . ?
C101 C105 H105 125.9 . . ?
Ru1 C105 H105 125.9 . . ?
C202 C201 C205 109.0(2) . . ?
C202 C201 Ru2 70.44(12) . . ?
C205 C201 Ru2 70.77(12) . . ?
C202 C201 H201 125.5 . . ?
C205 C201 H201 125.5 . . ?
Ru2 C201 H201 125.5 . . ?
C201 C202 C203 107.5(2) . . ?
C201 C202 Ru2 72.60(12) . . ?
C203 C202 Ru2 69.66(12) . . ?
C201 C202 H202 126.2 . . ?
C203 C202 H202 126.2 . . ?
Ru2 C202 H202 126.2 . . ?
C204 C203 C202 108.2(2) . . ?
C204 C203 Ru2 71.16(12) . . ?
C202 C203 Ru2 72.34(12) . . ?
C204 C203 H203 125.8 . . ?
C202 C203 H203 125.8 . . ?
Ru2 C203 H203 125.8 . . ?
C203 C204 C205 107.8(2) . . ?
C203 C204 Ru2 70.91(12) . . ?
C205 C204 Ru2 72.56(12) . . ?
C203 C204 H204 126.0 . . ?
C205 C204 H204 126.0 . . ?
Ru2 C204 H204 126.0 . . ?
C201 C205 C204 107.6(2) . . ?
C201 C205 Ru2 72.29(12) . . ?
C204 C205 Ru2 69.49(12) . . ?
C201 C205 H205 126.2 . . ?
C204 C205 H205 126.2 . . ?
Ru2 C205 H205 126.2 . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.071


####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2184395'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-09-27 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            'C40 H31 B F4 O2 Ru2'
_chemical_formula_weight         832.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   27.3698(8)
_cell_length_b                   18.0419(5)
_cell_length_c                   16.5162(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.7910(10)
_cell_angle_gamma                90
_cell_volume                     6697.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.4295
_cell_measurement_theta_max      32.6265

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.960
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2690
_exptl_absorpt_correction_T_max  0.3393
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1704 (selected reflections only, before parameter refinement)
 R(int) =  0.0636 (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            50921
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.672
_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             7307
_reflns_number_gt                6372
_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)+(0.0463P)²+17.4780P] 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         7307
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.34852(2) 0.22355(2) 0.26416(2) 0.01434(7) Uani 1 1 d . . . . .
Ru2 Ru 0.33804(2) 0.37091(2) 0.29907(2) 0.01378(7) Uani 1 1 d . . . . .
O1 O 0.24776(11) 0.13823(13) 0.2449(2) 0.0341(6) Uani 1 1 d . . . . .
O2 O 0.26716(10) 0.31570(12) 0.08410(16) 0.0218(5) Uani 1 1 d . . . . .
C1 C 0.28352(14) 0.17451(17) 0.2505(2) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.29845(14) 0.30064(17) 0.1670(2) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.36464(13) 0.27388(16) 0.3921(2) 0.0155(6) Uani 1 1 d . . . . .
C4 C 0.33025(13) 0.31703(17) 0.4149(2) 0.0167(6) Uani 1 1 d . . . . .
C5 C 0.27558(14) 0.35650(17) 0.3435(2) 0.0172(6) Uani 1 1 d . . . . .
C6 C 0.24302(13) 0.34034(17) 0.2412(2) 0.0172(6) Uani 1 1 d . . . . .
H6 H 0.2364 0.2858 0.2292 0.021 Uiso 1 1 calc R U . . .
C7 C 0.42077(13) 0.24396(16) 0.4804(2) 0.0139(6) Uani 1 1 d . . . . .
C8 C 0.41688(14) 0.18364(18) 0.5294(2) 0.0199(6) Uani 1 1 d . . . . .
H8 H 0.3788 0.1650 0.5080 0.024 Uiso 1 1 calc R U . . .
C9 C 0.46756(16) 0.1503(2) 0.6090(3) 0.0277(8) Uani 1 1 d . . . . .
H9 H 0.4640 0.1091 0.6411 0.033 Uiso 1 1 calc R U . . .
C10 C 0.52365(15) 0.1775(2) 0.6416(3) 0.0299(8) Uani 1 1 d . . . . .
H10 H 0.5585 0.1546 0.6954 0.036 Uiso 1 1 calc R U . . .
C11 C 0.52811(15) 0.2375(2) 0.5950(3) 0.0252(7) Uani 1 1 d . . . . .
H11 H 0.5663 0.2563 0.6175 0.030 Uiso 1 1 calc R U . . .
C12 C 0.47761(14) 0.27129(18) 0.5157(2) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.4816 0.3132 0.4851 0.024 Uiso 1 1 calc R U . . .
C13 C 0.35422(14) 0.33290(17) 0.5212(2) 0.0180(6) Uani 1 1 d . . . . .
C14 C 0.32543(17) 0.29853(19) 0.5583(3) 0.0269(7) Uani 1 1 d . . . . .
H14 H 0.2943 0.2642 0.5185 0.032 Uiso 1 1 calc R U . . .
C15 C 0.34189(19) 0.3141(2) 0.6535(3) 0.0337(9) Uani 1 1 d . . . . .
H15 H 0.3218 0.2905 0.6780 0.040 Uiso 1 1 calc R U . . .
C16 C 0.38680(19) 0.3633(2) 0.7116(3) 0.0338(9) Uani 1 1 d . . . . .
H16 H 0.3978 0.3740 0.7763 0.041 Uiso 1 1 calc R U . . .
C17 C 0.41625(17) 0.3974(2) 0.6755(3) 0.0318(8) Uani 1 1 d . . . . .
H17 H 0.4474 0.4317 0.7154 0.038 Uiso 1 1 calc R U . . .
C18 C 0.40020(15) 0.3814(2) 0.5811(3) 0.0254(7) Uani 1 1 d . . . . .
H18 H 0.4211 0.4040 0.5574 0.030 Uiso 1 1 calc R U . . .
C19 C 0.25075(13) 0.41032(17) 0.3804(2) 0.0173(6) Uani 1 1 d . . . . .
C20 C 0.19552(14) 0.39133(17) 0.3618(2) 0.0204(6) Uani 1 1 d . . . . .
H20 H 0.1753 0.3482 0.3243 0.024 Uiso 1 1 calc R U . . .
C21 C 0.17035(15) 0.43487(19) 0.3976(3) 0.0241(7) Uani 1 1 d . . . . .
H21 H 0.1337 0.4206 0.3869 0.029 Uiso 1 1 calc R U . . .
C22 C 0.19839(15) 0.49950(19) 0.4491(2) 0.0228(7) Uani 1 1 d . . . . .
H22 H 0.1811 0.5294 0.4738 0.027 Uiso 1 1 calc R U . . .
C23 C 0.25189(14) 0.52004(18) 0.4643(2) 0.0213(7) Uani 1 1 d . . . . .
H23 H 0.2703 0.5653 0.4969 0.026 Uiso 1 1 calc R U . . .
C24 C 0.27843(14) 0.47499(17) 0.4323(2) 0.0188(6) Uani 1 1 d . . . . .
H24 H 0.3160 0.4884 0.4459 0.023 Uiso 1 1 calc R U . . .
C25 C 0.19076(14) 0.38256(18) 0.1621(2) 0.0184(6) Uani 1 1 d . . . . .
C26 C 0.14623(14) 0.34260(19) 0.0802(3) 0.0229(7) Uani 1 1 d . . . . .
H26 H 0.1510 0.2908 0.0766 0.027 Uiso 1 1 calc R U . . .
C27 C 0.09512(15) 0.3776(2) 0.0038(3) 0.0287(8) Uani 1 1 d . . . . .
H27 H 0.0652 0.3498 -0.0514 0.034 Uiso 1 1 calc R U . . .
C28 C 0.08775(16) 0.4530(2) 0.0083(3) 0.0296(8) Uani 1 1 d . . . . .
H28 H 0.0523 0.4767 -0.0428 0.036 Uiso 1 1 calc R U . . .
C29 C 0.13240(16) 0.4939(2) 0.0878(3) 0.0258(7) Uani 1 1 d . . . . .
H29 H 0.1280 0.5460 0.0899 0.031 Uiso 1 1 calc R U . . .
C30 C 0.18351(14) 0.45884(18) 0.1642(2) 0.0210(7) Uani 1 1 d . . . . .
H30 H 0.2138 0.4872 0.2184 0.025 Uiso 1 1 calc R U . . .
C101 C 0.37977(15) 0.11555(18) 0.2435(2) 0.0212(7) Uani 1 1 d . . . . .
H101 H 0.3624 0.0659 0.2398 0.025 Uiso 1 1 calc R U . . .
C102 C 0.36298(15) 0.16169(18) 0.1618(2) 0.0222(7) Uani 1 1 d . . . . .
H102 H 0.3321 0.1503 0.0908 0.027 Uiso 1 1 calc R U . . .
C103 C 0.40189(16) 0.22346(19) 0.1986(3) 0.0249(7) Uani 1 1 d . . . . .
H103 H 0.4025 0.2640 0.1579 0.030 Uiso 1 1 calc R U . . .
C104 C 0.44308(15) 0.21485(18) 0.3023(3) 0.0235(7) Uani 1 1 d . . . . .
H104 H 0.4770 0.2487 0.3472 0.028 Uiso 1 1 calc R U . . .
C105 C 0.42949(15) 0.14797(18) 0.3298(3) 0.0220(7) Uani 1 1 d . . . . .
H105 H 0.4523 0.1259 0.3974 0.026 Uiso 1 1 calc R U . . .
C201 C 0.32674(15) 0.47323(17) 0.2159(2) 0.0209(7) Uani 1 1 d . . . . .
H201 H 0.2888 0.4913 0.1553 0.025 Uiso 1 1 calc R U . . .
C202 C 0.36970(15) 0.42767(17) 0.2183(3) 0.0213(7) Uani 1 1 d . . . . .
H202 H 0.3670 0.4077 0.1594 0.026 Uiso 1 1 calc R U . . .
C203 C 0.41884(15) 0.41908(18) 0.3178(3) 0.0244(7) Uani 1 1 d . . . . .
H203 H 0.4567 0.3922 0.3414 0.029 Uiso 1 1 calc R U . . .
C204 C 0.40620(15) 0.45996(18) 0.3767(3) 0.0248(7) Uani 1 1 d . . . . .
H204 H 0.4336 0.4666 0.4497 0.030 Uiso 1 1 calc R U . . .
C205 C 0.34906(15) 0.49271(17) 0.3139(2) 0.0218(7) Uani 1 1 d . . . . .
H205 H 0.3296 0.5270 0.3351 0.026 Uiso 1 1 calc R U . . .
B1 B 0.5951(2) 0.3703(2) 0.4783(3) 0.0294(9) Uani 1 1 d . . . . .
F1 F 0.55001(10) 0.32481(15) 0.4080(2) 0.0501(7) Uani 1 1 d . . . . .
F2 F 0.58177(14) 0.44361(15) 0.4522(2) 0.0643(8) Uani 1 1 d . . . . .
F3 F 0.60642(16) 0.35771(16) 0.5694(2) 0.0652(9) Uani 1 1 d . . . . .
F4 F 0.64580(11) 0.35316(16) 0.4822(2) 0.0524(7) 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 1.882(3) . ?
Ru1 C2 1.969(3) . ?
Ru1 C3 2.102(3) . ?
Ru1 C101 2.231(3) . ?
Ru1 C102 2.242(3) . ?
Ru1 C103 2.261(3) . ?
Ru1 C105 2.281(3) . ?
Ru1 C104 2.293(3) . ?
Ru1 Ru2 2.7698(3) . ?
Ru2 C3 2.163(3) . ?
Ru2 C2 2.200(3) . ?
Ru2 C205 2.213(3) . ?
Ru2 C202 2.213(3) . ?
Ru2 C201 2.215(3) . ?
Ru2 C5 2.227(3) . ?
Ru2 C203 2.228(3) . ?
Ru2 C204 2.231(3) . ?
Ru2 C4 2.261(3) . ?
Ru2 C6 2.268(3) . ?
O1 C1 1.136(4) . ?
O2 C2 1.159(4) . ?
C3 C4 1.427(4) . ?
C3 C7 1.490(4) . ?
C4 C5 1.457(4) . ?
C4 C13 1.511(4) . ?
C5 C6 1.421(4) . ?
C5 C19 1.500(4) . ?
C6 C25 1.483(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.397(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.381(5) . ?
C13 C14 1.390(4) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.389(4) . ?
C19 C20 1.402(4) . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.394(4) . ?
C25 C26 1.398(5) . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C101 C105 1.418(5) . ?
C101 C102 1.421(5) . ?
C101 H101 1.0000 . ?
C102 C103 1.417(5) . ?
C102 H102 1.0000 . ?
C103 C104 1.424(5) . ?
C103 H103 1.0000 . ?
C104 C105 1.412(5) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.411(5) . ?
C201 C202 1.416(5) . ?
C201 H201 1.0000 . ?
C202 C203 1.418(5) . ?
C202 H202 1.0000 . ?
C203 C204 1.412(5) . ?
C203 H203 1.0000 . ?
C204 C205 1.421(5) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
B1 F3 1.371(5) . ?
B1 F2 1.374(5) . ?
B1 F1 1.382(4) . ?
B1 F4 1.388(5) . ?

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 C2 93.66(13) . . ?
C1 Ru1 C3 88.01(13) . . ?
C2 Ru1 C3 99.40(12) . . ?
C1 Ru1 C101 89.41(13) . . ?
C2 Ru1 C101 129.92(13) . . ?
C3 Ru1 C101 130.68(12) . . ?
C1 Ru1 C102 103.73(13) . . ?
C2 Ru1 C102 94.44(12) . . ?
C3 Ru1 C102 161.26(12) . . ?
C101 Ru1 C102 37.05(12) . . ?
C1 Ru1 C103 140.12(13) . . ?
C2 Ru1 C103 87.12(12) . . ?
C3 Ru1 C103 131.24(12) . . ?
C101 Ru1 C103 61.14(12) . . ?
C102 Ru1 C103 36.67(12) . . ?
C1 Ru1 C105 111.80(13) . . ?
C2 Ru1 C105 147.70(12) . . ?
C3 Ru1 C105 100.98(12) . . ?
C101 Ru1 C105 36.62(12) . . ?
C102 Ru1 C105 61.27(12) . . ?
C103 Ru1 C105 60.62(12) . . ?
C1 Ru1 C104 147.39(13) . . ?
C2 Ru1 C104 115.08(12) . . ?
C3 Ru1 C104 101.33(12) . . ?
C101 Ru1 C104 60.74(12) . . ?
C102 Ru1 C104 61.06(12) . . ?
C103 Ru1 C104 36.42(13) . . ?
C105 Ru1 C104 35.96(12) . . ?
C1 Ru1 Ru2 105.85(9) . . ?
C2 Ru1 Ru2 52.05(9) . . ?
C3 Ru1 Ru2 50.47(8) . . ?
C101 Ru1 Ru2 164.67(9) . . ?
C102 Ru1 Ru2 135.95(9) . . ?
C103 Ru1 Ru2 105.80(9) . . ?
C105 Ru1 Ru2 131.50(9) . . ?
C104 Ru1 Ru2 104.07(8) . . ?
C3 Ru2 C2 90.78(11) . . ?
C3 Ru2 C205 139.08(12) . . ?
C2 Ru2 C205 129.87(12) . . ?
C3 Ru2 C202 135.54(12) . . ?
C2 Ru2 C202 79.04(12) . . ?
C205 Ru2 C202 62.09(12) . . ?
C3 Ru2 C201 170.53(12) . . ?
C2 Ru2 C201 92.86(12) . . ?
C205 Ru2 C201 37.16(12) . . ?
C202 Ru2 C201 37.30(12) . . ?
C3 Ru2 C5 71.46(11) . . ?
C2 Ru2 C5 102.88(11) . . ?
C205 Ru2 C5 99.26(12) . . ?
C202 Ru2 C5 152.97(12) . . ?
C201 Ru2 C5 116.10(11) . . ?
C3 Ru2 C203 108.18(12) . . ?
C2 Ru2 C203 104.52(12) . . ?
C205 Ru2 C203 62.32(12) . . ?
C202 Ru2 C203 37.24(13) . . ?
C201 Ru2 C203 62.42(12) . . ?
C5 Ru2 C203 152.59(12) . . ?
C3 Ru2 C204 110.03(12) . . ?
C2 Ru2 C204 139.64(12) . . ?
C205 Ru2 C204 37.30(13) . . ?
C202 Ru2 C204 61.73(12) . . ?
C201 Ru2 C204 62.04(12) . . ?
C5 Ru2 C204 116.24(12) . . ?
C203 Ru2 C204 36.93(13) . . ?
C3 Ru2 C4 37.56(11) . . ?
C2 Ru2 C4 111.10(11) . . ?
C205 Ru2 C4 113.94(11) . . ?
C202 Ru2 C4 165.23(12) . . ?
C201 Ru2 C4 146.69(11) . . ?
C5 Ru2 C4 37.87(11) . . ?
C203 Ru2 C4 128.00(12) . . ?
C204 Ru2 C4 105.97(12) . . ?
C3 Ru2 C6 86.73(11) . . ?
C2 Ru2 C6 69.16(11) . . ?
C205 Ru2 C6 109.83(12) . . ?
C202 Ru2 C6 127.41(12) . . ?
C201 Ru2 C6 102.74(11) . . ?
C5 Ru2 C6 36.83(11) . . ?
C203 Ru2 C6 164.19(12) . . ?
C204 Ru2 C6 143.06(12) . . ?
C4 Ru2 C6 67.25(11) . . ?
C3 Ru2 Ru1 48.56(8) . . ?
C2 Ru2 Ru1 44.89(8) . . ?
C205 Ru2 Ru1 162.30(9) . . ?
C202 Ru2 Ru1 101.31(8) . . ?
C201 Ru2 Ru1 131.70(9) . . ?
C5 Ru2 Ru1 98.44(8) . . ?
C203 Ru2 Ru1 101.00(9) . . ?
C204 Ru2 Ru1 131.23(9) . . ?
C4 Ru2 Ru1 80.47(8) . . ?
C6 Ru2 Ru1 84.77(8) . . ?
O1 C1 Ru1 172.7(3) . . ?
O2 C2 Ru1 146.0(3) . . ?
O2 C2 Ru2 130.5(2) . . ?
Ru1 C2 Ru2 83.06(12) . . ?
C4 C3 C7 114.0(3) . . ?
C4 C3 Ru1 135.1(2) . . ?
C7 C3 Ru1 109.57(19) . . ?
C4 C3 Ru2 74.95(17) . . ?
C7 C3 Ru2 136.8(2) . . ?
Ru1 C3 Ru2 80.97(10) . . ?
C3 C4 C5 125.5(3) . . ?
C3 C4 C13 119.7(3) . . ?
C5 C4 C13 114.3(3) . . ?
C3 C4 Ru2 67.49(16) . . ?
C5 C4 Ru2 69.81(17) . . ?
C13 C4 Ru2 135.6(2) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 C19 119.6(3) . . ?
C4 C5 C19 118.8(3) . . ?
C6 C5 Ru2 73.14(17) . . ?
C4 C5 Ru2 72.32(17) . . ?
C19 C5 Ru2 132.0(2) . . ?
C5 C6 C25 125.2(3) . . ?
C5 C6 Ru2 70.03(17) . . ?
C25 C6 Ru2 123.0(2) . . ?
C5 C6 H6 110.9 . . ?
C25 C6 H6 110.9 . . ?
Ru2 C6 H6 110.9 . . ?
C8 C7 C12 117.8(3) . . ?
C8 C7 C3 118.2(3) . . ?
C12 C7 C3 124.0(3) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 C4 124.5(3) . . ?
C14 C13 C4 116.7(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 118.7(3) . . ?
C24 C19 C5 125.5(3) . . ?
C20 C19 C5 115.7(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 118.4(3) . . ?
C30 C25 C6 124.4(3) . . ?
C26 C25 C6 117.2(3) . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.7(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C105 C101 C102 108.5(3) . . ?
C105 C101 Ru1 73.62(18) . . ?
C102 C101 Ru1 71.89(18) . . ?
C105 C101 H101 125.6 . . ?
C102 C101 H101 125.6 . . ?
Ru1 C101 H101 125.6 . . ?
C103 C102 C101 107.2(3) . . ?
C103 C102 Ru1 72.40(18) . . ?
C101 C102 Ru1 71.06(18) . . ?
C103 C102 H102 126.3 . . ?
C101 C102 H102 126.3 . . ?
Ru1 C102 H102 126.3 . . ?
C102 C103 C104 108.4(3) . . ?
C102 C103 Ru1 70.93(18) . . ?
C104 C103 Ru1 73.02(18) . . ?
C102 C103 H103 125.7 . . ?
C104 C103 H103 125.7 . . ?
Ru1 C103 H103 125.7 . . ?
C105 C104 C103 107.9(3) . . ?
C105 C104 Ru1 71.56(18) . . ?
C103 C104 Ru1 70.55(18) . . ?
C105 C104 H104 126.0 . . ?
C103 C104 H104 126.0 . . ?
Ru1 C104 H104 126.0 . . ?
C104 C105 C101 107.9(3) . . ?
C104 C105 Ru1 72.48(18) . . ?
C101 C105 Ru1 69.76(18) . . ?
C104 C105 H105 126.0 . . ?
C101 C105 H105 126.0 . . ?
Ru1 C105 H105 126.0 . . ?
C205 C201 C202 107.7(3) . . ?
C205 C201 Ru2 71.32(18) . . ?
C202 C201 Ru2 71.27(18) . . ?
C205 C201 H201 126.1 . . ?
C202 C201 H201 126.1 . . ?
Ru2 C201 H201 126.1 . . ?
C201 C202 C203 108.6(3) . . ?
C201 C202 Ru2 71.43(17) . . ?
C203 C202 Ru2 71.93(18) . . ?
C201 C202 H202 125.6 . . ?
C203 C202 H202 125.6 . . ?
Ru2 C202 H202 125.6 . . ?
C204 C203 C202 107.3(3) . . ?
C204 C203 Ru2 71.66(18) . . ?
C202 C203 Ru2 70.82(18) . . ?
C204 C203 H203 126.3 . . ?
C202 C203 H203 126.3 . . ?
Ru2 C203 H203 126.3 . . ?
C203 C204 C205 108.4(3) . . ?
C203 C204 Ru2 71.41(18) . . ?
C205 C204 Ru2 70.66(18) . . ?
C203 C204 H204 125.8 . . ?
C205 C204 H204 125.8 . . ?
Ru2 C204 H204 125.8 . . ?
C201 C205 C204 108.0(3) . . ?
C201 C205 Ru2 71.52(18) . . ?
C204 C205 Ru2 72.04(18) . . ?
C201 C205 H205 125.9 . . ?
C204 C205 H205 125.9 . . ?
Ru2 C205 H205 125.9 . . ?
F3 B1 F2 111.0(3) . . ?
F3 B1 F1 111.0(3) . . ?
F2 B1 F1 111.0(4) . . ?
F3 B1 F4 108.5(4) . . ?
F2 B1 F4 108.0(3) . . ?
F1 B1 F4 107.2(3) . . ?

_refine_diff_density_max         1.545
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.108





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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2184394'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-09-27 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            'C34 H29 Cl2 F3 O9 Ru2 S'
_chemical_formula_weight         943.67

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'
Cl Cl 0.1484 0.1585 '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'
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                   8.3190(7)
_cell_length_b                   13.7514(12)
_cell_length_c                   15.7743(13)
_cell_angle_alpha                86.749(3)
_cell_angle_beta                 77.108(3)
_cell_angle_gamma                81.442(3)
_cell_volume                     1739.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.5365
_cell_measurement_theta_max      27.155

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.153
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4240
_exptl_absorpt_correction_T_max  0.5627
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1984 (selected reflections only, before parameter refinement)
 R(int) =  0.0535 (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            19181
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6136
_reflns_number_gt                5265
_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)+(0.0357P)²+7.2224P] 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         6136
_refine_ls_number_parameters     490
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.158
_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 0.55511(5) 0.30705(3) 0.24928(3) 0.01155(11) Uani 1 1 d . . . . .
Ru2 Ru 0.55234(5) 0.11597(3) 0.19682(2) 0.01162(11) Uani 1 1 d . . . . .
O1 O 0.1984(5) 0.2984(3) 0.2421(3) 0.0263(9) Uani 1 1 d . . . . .
O2 O 0.6187(5) 0.2125(3) 0.0160(3) 0.0289(10) Uani 1 1 d . . . . .
O3 O 0.1739(4) 0.4141(3) 0.4043(3) 0.0246(9) Uani 1 1 d . . . . .
O4 O 0.3907(5) 0.4731(3) 0.4345(2) 0.0224(8) Uani 1 1 d . . . . .
O5 O 0.3783(4) 0.1487(3) 0.5654(2) 0.0201(8) Uani 1 1 d . . . . .
O6 O 0.3094(6) 0.3129(3) 0.5606(3) 0.0359(11) Uani 1 1 d . . . . .
C1 C 0.3351(7) 0.2965(4) 0.2434(3) 0.0182(11) Uani 1 1 d . . . . .
C2 C 0.5976(6) 0.1811(4) 0.0845(4) 0.0179(11) Uani 1 1 d . U . . .
C3 C 0.6491(6) 0.1714(3) 0.2974(3) 0.0106(10) Uani 1 1 d . U . . .
C4 C 0.5959(6) 0.1527(3) 0.3961(3) 0.0111(10) Uani 1 1 d . U . . .
H4 H 0.5485 0.0894 0.4077 0.013 Uiso 1 1 calc R U . . .
C5 C 0.4653(6) 0.2368(4) 0.4331(3) 0.0144(10) Uani 1 1 d . . . . .
C6 C 0.4391(6) 0.3141(4) 0.3802(3) 0.0128(10) Uani 1 1 d . U . . .
C7 C 0.3171(7) 0.4035(4) 0.4085(3) 0.0194(12) Uani 1 1 d . . . . .
C8 C 0.2792(8) 0.5610(4) 0.4661(4) 0.0347(15) Uani 1 1 d . . . . .
H8A H 0.2302 0.5929 0.4188 0.052 Uiso 1 1 calc R U . . .
H8B H 0.3416 0.6064 0.4868 0.052 Uiso 1 1 calc R U . . .
H8C H 0.1904 0.5433 0.5140 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3821(6) 0.2266(4) 0.5259(3) 0.0175(11) Uani 1 1 d . . . . .
C10 C 0.2202(12) 0.3108(6) 0.6505(5) 0.061(2) Uani 1 1 d . U . . .
H10A H 0.1198 0.2798 0.6549 0.091 Uiso 1 1 calc R U . . .
H10B H 0.1885 0.3781 0.6715 0.091 Uiso 1 1 calc R U . . .
H10C H 0.2918 0.2729 0.6859 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7398(6) 0.1503(4) 0.4416(3) 0.0134(10) Uani 1 1 d . . . . .
C12 C 0.8506(6) 0.2194(4) 0.4211(3) 0.0173(11) Uani 1 1 d . . . . .
H12 H 0.8408 0.2661 0.3752 0.021 Uiso 1 1 calc R U . . .
C13 C 0.9751(6) 0.2209(4) 0.4667(3) 0.0188(11) Uani 1 1 d . . . . .
H13 H 1.0506 0.2677 0.4516 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9880(7) 0.1541(4) 0.5340(4) 0.0247(13) Uani 1 1 d . . . . .
H14 H 1.0714 0.1557 0.5662 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8801(7) 0.0843(4) 0.5551(4) 0.0263(13) Uani 1 1 d . . . . .
H15 H 0.8893 0.0383 0.6016 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7585(6) 0.0822(4) 0.5079(3) 0.0194(11) Uani 1 1 d . . . . .
H16 H 0.6868 0.0332 0.5214 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7856(6) 0.1016(4) 0.2515(3) 0.0121(10) Uani 1 1 d . U . . .
C18 C 0.8357(6) 0.0069(4) 0.2891(3) 0.0157(11) Uani 1 1 d . . . . .
H18 H 0.7921 -0.0067 0.3489 0.019 Uiso 1 1 calc R U . . .
C19 C 0.9443(6) -0.0634(4) 0.2405(3) 0.0167(11) Uani 1 1 d . . . . .
H19 H 0.9765 -0.1247 0.2671 0.020 Uiso 1 1 calc R U . . .
C20 C 1.0099(6) -0.0467(4) 0.1511(3) 0.0179(11) Uani 1 1 d . . . . .
H20 H 1.0845 -0.0968 0.1179 0.021 Uiso 1 1 calc R U . . .
C21 C 0.9662(6) 0.0409(4) 0.1128(3) 0.0154(10) Uani 1 1 d . . . . .
H21 H 1.0106 0.0523 0.0527 0.018 Uiso 1 1 calc R U . . .
C22 C 0.8540(6) 0.1160(4) 0.1622(3) 0.0130(10) Uani 1 1 d . U . . .
H22 H 0.8865 0.1832 0.1478 0.016 Uiso 1 1 calc R U . . .
C101 C 0.8027(6) 0.3667(4) 0.2056(4) 0.0197(11) Uani 1 1 d . U . . .
H101 H 0.9131 0.3317 0.2131 0.024 Uiso 1 1 calc R U . . .
C102 C 0.6907(7) 0.4284(4) 0.2671(4) 0.0217(12) Uani 1 1 d . . . . .
H102 H 0.7108 0.4483 0.3234 0.026 Uiso 1 1 calc R U . . .
C103 C 0.5533(7) 0.4665(4) 0.2294(4) 0.0201(12) Uani 1 1 d . . . . .
H103 H 0.4600 0.5186 0.2543 0.024 Uiso 1 1 calc R U . . .
C104 C 0.5838(6) 0.4267(4) 0.1460(4) 0.0201(12) Uani 1 1 d . . . . .
H104 H 0.5117 0.4434 0.1028 0.024 Uiso 1 1 calc R U . . .
C105 C 0.7390(7) 0.3659(4) 0.1306(4) 0.0213(12) Uani 1 1 d . . . . .
H105 H 0.7941 0.3300 0.0761 0.026 Uiso 1 1 calc R U . . .
C201 C 0.3190(6) 0.0740(4) 0.2763(4) 0.0201(11) Uani 1 1 d . . . . .
H201 H 0.2437 0.1113 0.3259 0.024 Uiso 1 1 calc R U . . .
C202 C 0.4485(6) -0.0036(4) 0.2822(3) 0.0166(11) Uani 1 1 d . . . . .
H202 H 0.4826 -0.0294 0.3371 0.020 Uiso 1 1 calc R U . . .
C203 C 0.5174(7) -0.0419(4) 0.1976(3) 0.0190(11) Uani 1 1 d . . . . .
H203 H 0.6077 -0.0989 0.1828 0.023 Uiso 1 1 calc R U . . .
C204 C 0.4306(7) 0.0112(4) 0.1399(4) 0.0235(12) Uani 1 1 d . . . . .
H204 H 0.4476 -0.0015 0.0765 0.028 Uiso 1 1 calc R U . . .
C205 C 0.3092(6) 0.0849(4) 0.1873(4) 0.0217(12) Uani 1 1 d . U . . .
H205 H 0.2241 0.1307 0.1634 0.026 Uiso 1 1 calc R U . . .
C301 C 0.2317(9) 0.3457(5) 0.9775(5) 0.0378(16) Uani 1 1 d . . . . .
F1 F 0.3874(5) 0.3576(3) 0.9409(3) 0.0540(12) Uani 1 1 d . . . . .
F2 F 0.1357(5) 0.4226(3) 0.9544(3) 0.0477(11) Uani 1 1 d . . . . .
F3 F 0.2181(8) 0.3477(4) 1.0639(3) 0.0835(18) Uani 1 1 d . . . . .
S1 S 0.17792(17) 0.23073(10) 0.94858(9) 0.0204(3) Uani 1 1 d . . . . .
O11 O 0.2097(5) 0.2376(3) 0.8550(3) 0.0298(9) Uani 1 1 d . . . . .
O12 O 0.2875(5) 0.1563(3) 0.9829(3) 0.0258(9) Uani 1 1 d . . . . .
O13 O 0.0051(5) 0.2359(3) 0.9893(3) 0.0305(10) Uani 1 1 d . . . . .
C401 C 0.1850(10) 0.6630(5) 0.1686(5) 0.040(2) Uani 0.801(4) 1 d D U P A 1
H40A H 0.0804 0.7043 0.1617 0.048 Uiso 0.801(4) 1 calc R U P A 1
H40B H 0.2628 0.6610 0.1110 0.048 Uiso 0.801(4) 1 calc R U P A 1
Cl1 Cl 0.2728(4) 0.7234(2) 0.2418(2) 0.0696(10) Uani 0.801(4) 1 d D U P A 1
Cl2 Cl 0.1427(4) 0.54892(19) 0.1957(2) 0.0678(9) Uani 0.801(4) 1 d D U P A 1
C411 C 0.397(5) 0.726(3) 0.2109(14) 0.079(7) Uani 0.199(4) 1 d D U P A 2
H41A H 0.4986 0.6937 0.1719 0.095 Uiso 0.199(4) 1 calc R U P A 2
H41B H 0.3554 0.7894 0.1846 0.095 Uiso 0.199(4) 1 calc R U P A 2
Cl11 Cl 0.2446(14) 0.6497(8) 0.2447(8) 0.060(3) Uani 0.199(4) 1 d D U P A 2
Cl21 Cl 0.421(2) 0.7374(12) 0.3161(11) 0.103(5) Uani 0.199(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 1.880(5) . ?
Ru1 C6 2.077(5) . ?
Ru1 C3 2.083(5) . ?
Ru1 C103 2.195(5) . ?
Ru1 C102 2.212(5) . ?
Ru1 C104 2.249(5) . ?
Ru1 C101 2.280(5) . ?
Ru1 C105 2.328(5) . ?
Ru1 Ru2 2.8041(6) . ?
Ru2 C2 1.925(5) . ?
Ru2 C3 2.153(5) . ?
Ru2 C205 2.167(5) . ?
Ru2 C201 2.200(5) . ?
Ru2 C204 2.212(5) . ?
Ru2 C202 2.218(5) . ?
Ru2 C203 2.232(5) . ?
Ru2 C17 2.272(5) . ?
Ru2 C22 2.446(5) . ?
O1 C1 1.139(6) . ?
O2 C2 1.127(6) . ?
O3 C7 1.194(7) . ?
O4 C7 1.339(7) . ?
O4 C8 1.448(7) . ?
O5 C9 1.208(6) . ?
O6 C9 1.337(7) . ?
O6 C10 1.447(7) . ?
C3 C17 1.457(7) . ?
C3 C4 1.538(6) . ?
C4 C5 1.509(7) . ?
C4 C11 1.522(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.336(7) . ?
C5 C9 1.482(7) . ?
C6 C7 1.493(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.384(7) . ?
C11 C12 1.396(7) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.411(7) . ?
C17 C18 1.443(7) . ?
C18 C19 1.361(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.354(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.424(7) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C101 C105 1.401(8) . ?
C101 C102 1.409(8) . ?
C101 H101 1.0000 . ?
C102 C103 1.423(8) . ?
C102 H102 1.0000 . ?
C103 C104 1.410(8) . ?
C103 H103 1.0000 . ?
C104 C105 1.409(7) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C202 1.414(7) . ?
C201 C205 1.422(8) . ?
C201 H201 1.0000 . ?
C202 C203 1.428(7) . ?
C202 H202 1.0000 . ?
C203 C204 1.394(8) . ?
C203 H203 1.0000 . ?
C204 C205 1.432(8) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F2 1.312(7) . ?
C301 F1 1.326(8) . ?
C301 F3 1.343(8) . ?
C301 S1 1.814(6) . ?
S1 O13 1.431(4) . ?
S1 O12 1.432(4) . ?
S1 O11 1.441(4) . ?
C401 Cl2 1.670(7) . ?
C401 Cl1 1.795(7) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C411 Cl21 1.734(13) . ?
C411 Cl11 1.741(13) . ?
C411 H41A 0.9900 . ?
C411 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C6 79.4(2) . . ?
C1 Ru1 C3 105.7(2) . . ?
C6 Ru1 C3 78.06(19) . . ?
C1 Ru1 C103 100.3(2) . . ?
C6 Ru1 C103 95.3(2) . . ?
C3 Ru1 C103 151.3(2) . . ?
C1 Ru1 C102 135.4(2) . . ?
C6 Ru1 C102 88.92(19) . . ?
C3 Ru1 C102 113.72(19) . . ?
C103 Ru1 C102 37.7(2) . . ?
C1 Ru1 C104 94.2(2) . . ?
C6 Ru1 C104 130.4(2) . . ?
C3 Ru1 C104 148.53(19) . . ?
C103 Ru1 C104 37.0(2) . . ?
C102 Ru1 C104 61.6(2) . . ?
C1 Ru1 C101 154.0(2) . . ?
C6 Ru1 C101 118.11(19) . . ?
C3 Ru1 C101 97.04(18) . . ?
C103 Ru1 C101 61.19(19) . . ?
C102 Ru1 C101 36.5(2) . . ?
C104 Ru1 C101 59.89(19) . . ?
C1 Ru1 C105 121.0(2) . . ?
C6 Ru1 C105 149.5(2) . . ?
C3 Ru1 C105 113.08(18) . . ?
C103 Ru1 C105 60.87(19) . . ?
C102 Ru1 C105 60.6(2) . . ?
C104 Ru1 C105 35.81(18) . . ?
C101 Ru1 C105 35.4(2) . . ?
C1 Ru1 Ru2 72.63(16) . . ?
C6 Ru1 Ru2 107.07(13) . . ?
C3 Ru1 Ru2 49.64(13) . . ?
C103 Ru1 Ru2 154.48(15) . . ?
C102 Ru1 Ru2 150.92(15) . . ?
C104 Ru1 Ru2 117.88(15) . . ?
C101 Ru1 Ru2 115.51(14) . . ?
C105 Ru1 Ru2 101.01(14) . . ?
C2 Ru2 C3 116.6(2) . . ?
C2 Ru2 C205 94.8(2) . . ?
C3 Ru2 C205 134.3(2) . . ?
C2 Ru2 C201 130.8(2) . . ?
C3 Ru2 C201 99.28(19) . . ?
C205 Ru2 C201 38.0(2) . . ?
C2 Ru2 C204 88.3(2) . . ?
C3 Ru2 C204 154.90(19) . . ?
C205 Ru2 C204 38.2(2) . . ?
C201 Ru2 C204 63.0(2) . . ?
C2 Ru2 C202 150.2(2) . . ?
C3 Ru2 C202 93.11(18) . . ?
C205 Ru2 C202 62.8(2) . . ?
C201 Ru2 C202 37.33(19) . . ?
C204 Ru2 C202 61.9(2) . . ?
C2 Ru2 C203 116.3(2) . . ?
C3 Ru2 C203 120.77(18) . . ?
C205 Ru2 C203 62.8(2) . . ?
C201 Ru2 C203 62.8(2) . . ?
C204 Ru2 C203 36.6(2) . . ?
C202 Ru2 C203 37.43(19) . . ?
C2 Ru2 C17 108.09(19) . . ?
C3 Ru2 C17 38.33(17) . . ?
C205 Ru2 C17 156.26(19) . . ?
C201 Ru2 C17 120.74(19) . . ?
C204 Ru2 C17 133.9(2) . . ?
C202 Ru2 C17 93.60(18) . . ?
C203 Ru2 C17 100.22(18) . . ?
C2 Ru2 C22 75.47(19) . . ?
C3 Ru2 C22 65.24(17) . . ?
C205 Ru2 C22 159.92(19) . . ?
C201 Ru2 C22 153.50(19) . . ?
C204 Ru2 C22 122.73(19) . . ?
C202 Ru2 C22 118.74(17) . . ?
C203 Ru2 C22 105.29(18) . . ?
C17 Ru2 C22 34.55(17) . . ?
C2 Ru2 Ru1 80.55(16) . . ?
C3 Ru2 Ru1 47.48(12) . . ?
C205 Ru2 Ru1 114.31(15) . . ?
C201 Ru2 Ru1 103.87(14) . . ?
C204 Ru2 Ru1 149.51(15) . . ?
C202 Ru2 Ru1 125.35(13) . . ?
C203 Ru2 Ru1 162.74(14) . . ?
C17 Ru2 Ru1 76.58(12) . . ?
C22 Ru2 Ru1 81.88(11) . . ?
C7 O4 C8 114.7(4) . . ?
C9 O6 C10 116.8(5) . . ?
O1 C1 Ru1 174.1(5) . . ?
O2 C2 Ru2 173.7(5) . . ?
C17 C3 C4 115.7(4) . . ?
C17 C3 Ru1 126.5(3) . . ?
C4 C3 Ru1 116.5(3) . . ?
C17 C3 Ru2 75.2(3) . . ?
C4 C3 Ru2 127.2(3) . . ?
Ru1 C3 Ru2 82.87(17) . . ?
C5 C4 C11 107.3(4) . . ?
C5 C4 C3 108.0(4) . . ?
C11 C4 C3 112.1(4) . . ?
C5 C4 H4 109.8 . . ?
C11 C4 H4 109.8 . . ?
C3 C4 H4 109.8 . . ?
C6 C5 C9 126.3(5) . . ?
C6 C5 C4 117.3(4) . . ?
C9 C5 C4 116.4(4) . . ?
C5 C6 C7 123.2(4) . . ?
C5 C6 Ru1 119.5(4) . . ?
C7 C6 Ru1 117.1(3) . . ?
O3 C7 O4 123.9(5) . . ?
O3 C7 C6 124.6(5) . . ?
O4 C7 C6 111.3(4) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 O6 123.8(5) . . ?
O5 C9 C5 123.7(5) . . ?
O6 C9 C5 112.4(4) . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.2(5) . . ?
C16 C11 C4 120.3(4) . . ?
C12 C11 C4 121.4(4) . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.6(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 121.1(5) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C22 C17 C18 116.2(4) . . ?
C22 C17 C3 120.6(4) . . ?
C18 C17 C3 122.1(4) . . ?
C22 C17 Ru2 79.5(3) . . ?
C18 C17 Ru2 116.4(3) . . ?
C3 C17 Ru2 66.4(3) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 121.4(4) . . ?
C17 C22 Ru2 66.0(3) . . ?
C21 C22 Ru2 122.4(3) . . ?
C17 C22 H22 113.1 . . ?
C21 C22 H22 113.1 . . ?
Ru2 C22 H22 113.1 . . ?
C105 C101 C102 109.4(5) . . ?
C105 C101 Ru1 74.2(3) . . ?
C102 C101 Ru1 69.1(3) . . ?
C105 C101 H101 125.3 . . ?
C102 C101 H101 125.3 . . ?
Ru1 C101 H101 125.3 . . ?
C101 C102 C103 107.2(5) . . ?
C101 C102 Ru1 74.4(3) . . ?
C103 C102 Ru1 70.5(3) . . ?
C101 C102 H102 126.2 . . ?
C103 C102 H102 126.2 . . ?
Ru1 C102 H102 126.2 . . ?
C104 C103 C102 107.4(5) . . ?
C104 C103 Ru1 73.6(3) . . ?
C102 C103 Ru1 71.8(3) . . ?
C104 C103 H103 126.1 . . ?
C102 C103 H103 126.1 . . ?
Ru1 C103 H103 126.1 . . ?
C105 C104 C103 108.9(5) . . ?
C105 C104 Ru1 75.1(3) . . ?
C103 C104 Ru1 69.5(3) . . ?
C105 C104 H104 125.4 . . ?
C103 C104 H104 125.4 . . ?
Ru1 C104 H104 125.4 . . ?
C101 C105 C104 107.1(5) . . ?
C101 C105 Ru1 70.4(3) . . ?
C104 C105 Ru1 69.0(3) . . ?
C101 C105 H105 126.4 . . ?
C104 C105 H105 126.4 . . ?
Ru1 C105 H105 126.4 . . ?
C202 C201 C205 107.3(5) . . ?
C202 C201 Ru2 72.0(3) . . ?
C205 C201 Ru2 69.8(3) . . ?
C202 C201 H201 126.3 . . ?
C205 C201 H201 126.3 . . ?
Ru2 C201 H201 126.3 . . ?
C201 C202 C203 108.7(5) . . ?
C201 C202 Ru2 70.6(3) . . ?
C203 C202 Ru2 71.8(3) . . ?
C201 C202 H202 125.6 . . ?
C203 C202 H202 125.6 . . ?
Ru2 C202 H202 125.6 . . ?
C204 C203 C202 107.7(5) . . ?
C204 C203 Ru2 70.9(3) . . ?
C202 C203 Ru2 70.7(3) . . ?
C204 C203 H203 126.1 . . ?
C202 C203 H203 126.1 . . ?
Ru2 C203 H203 126.1 . . ?
C203 C204 C205 108.5(5) . . ?
C203 C204 Ru2 72.5(3) . . ?
C205 C204 Ru2 69.2(3) . . ?
C203 C204 H204 125.7 . . ?
C205 C204 H204 125.7 . . ?
Ru2 C204 H204 125.7 . . ?
C201 C205 C204 107.8(5) . . ?
C201 C205 Ru2 72.2(3) . . ?
C204 C205 Ru2 72.6(3) . . ?
C201 C205 H205 126.0 . . ?
C204 C205 H205 126.0 . . ?
Ru2 C205 H205 126.0 . . ?
F2 C301 F1 107.0(5) . . ?
F2 C301 F3 108.2(6) . . ?
F1 C301 F3 106.5(6) . . ?
F2 C301 S1 112.4(5) . . ?
F1 C301 S1 112.4(5) . . ?
F3 C301 S1 110.1(5) . . ?
O13 S1 O12 115.6(2) . . ?
O13 S1 O11 113.7(3) . . ?
O12 S1 O11 114.7(2) . . ?
O13 S1 C301 103.3(3) . . ?
O12 S1 C301 104.4(3) . . ?
O11 S1 C301 103.0(3) . . ?
Cl2 C401 Cl1 117.5(5) . . ?
Cl2 C401 H40A 107.9 . . ?
Cl1 C401 H40A 107.9 . . ?
Cl2 C401 H40B 107.9 . . ?
Cl1 C401 H40B 107.9 . . ?
H40A C401 H40B 107.2 . . ?
Cl21 C411 Cl11 92.5(11) . . ?
Cl21 C411 H41A 113.2 . . ?
Cl11 C411 H41A 113.2 . . ?
Cl21 C411 H41B 113.2 . . ?
Cl11 C411 H41B 113.2 . . ?
H41A C411 H41B 110.5 . . ?

_refine_diff_density_max         1.195
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.127


