# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_Ru2acac
_database_code_depnum_ccdc_archive 'CCDC 2234300'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H26 O10 Ru2'
_chemical_formula_sum            'C16 H26 O10 Ru2'
_chemical_formula_weight         580.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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                   7.494(7)
_cell_length_b                   17.150(15)
_cell_length_c                   7.979(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.56(5)
_cell_angle_gamma                90
_cell_volume                     1023.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1917
_cell_measurement_theta_min      4.487
_cell_measurement_theta_max      49.019

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    8.402
_shelx_estimated_absorpt_T_min   0.284
_shelx_estimated_absorpt_T_max   0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10077
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.486
_diffrn_reflns_theta_max         54.944
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1933
_reflns_number_gt                1367
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect 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)+(0.0531P)²+1.7330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00095(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1933
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.55774(6) 0.56504(3) 0.54334(6) 0.0187(2) Uani 1 1 d . . . . .
O1 O 0.7777(6) 0.6054(3) 0.6749(6) 0.0256(11) Uani 1 1 d . . . . .
O2 O 0.4646(6) 0.6751(3) 0.5121(6) 0.0262(12) Uani 1 1 d . . . . .
O3 O 0.6952(6) 0.5660(3) 0.3247(6) 0.0231(11) Uani 1 1 d . . . . .
O4 O 0.5884(6) 0.4464(3) 0.2449(6) 0.0266(12) Uani 1 1 d . . . . .
O5 O 0.3471(6) 0.5399(3) 0.3866(6) 0.0226(11) Uani 1 1 d . . . . .
C1 C 0.6929(9) 0.7389(4) 0.6827(10) 0.0294(18) Uani 1 1 d . . . . .
H1A H 0.729544 0.788641 0.728241 0.035 Uiso 1 1 d R U . . .
C2 C 0.8050(8) 0.6766(4) 0.7160(9) 0.0229(16) Uani 1 1 d . . . . .
C3 C 0.5300(9) 0.7354(4) 0.5868(9) 0.0235(17) Uani 1 1 d . . . . .
C4 C 0.9817(9) 0.6905(5) 0.8142(10) 0.037(2) Uani 1 1 d . . . . .
H4A H 1.044971 0.642078 0.828312 0.056 Uiso 1 1 d R U . . .
H4B H 1.051571 0.726378 0.752992 0.056 Uiso 1 1 d R U . . .
H4C H 0.961251 0.712108 0.922352 0.056 Uiso 1 1 d R U . . .
C5 C 0.4187(9) 0.8072(4) 0.5624(10) 0.0326(18) Uani 1 1 d . . . . .
H5A H 0.312097 0.795143 0.494398 0.049 Uiso 1 1 d R U . . .
H5B H 0.386767 0.826303 0.669678 0.049 Uiso 1 1 d R U . . .
H5C H 0.485527 0.846443 0.507638 0.049 Uiso 1 1 d R U . . .
C6 C 0.6743(9) 0.5090(4) 0.2213(8) 0.0224(16) Uani 1 1 d . . . . .
C7 C 0.7649(10) 0.5158(5) 0.0595(9) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.740537 0.470025 -0.007300 0.055 Uiso 1 1 d R U . . .
H7B H 0.720297 0.560935 -0.000740 0.055 Uiso 1 1 d R U . . .
H7C H 0.891577 0.520885 0.082790 0.055 Uiso 1 1 d R U . . .
C8 C 0.1699(9) 0.5660(4) 0.4131(10) 0.0282(17) Uani 1 1 d . . . . .
H8A H 0.089044 0.547598 0.323723 0.042 Uiso 1 1 d R U . . .
H8B H 0.134004 0.545908 0.518213 0.042 Uiso 1 1 d R U . . .
H8C H 0.167744 0.621918 0.415733 0.042 Uiso 1 1 d 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 O5 1.999(5) . ?
Ru1 O5 2.003(5) 3_666 ?
Ru1 O1 2.021(5) . ?
Ru1 O2 2.023(5) . ?
Ru1 O4 2.079(5) 3_666 ?
Ru1 O3 2.081(4) . ?
Ru1 Ru1 2.476(2) 3_666 ?
O1 C2 1.278(8) . ?
O2 C3 1.275(8) . ?
O3 C6 1.283(8) . ?
O4 C6 1.272(8) . ?
O5 C8 1.429(8) . ?
C1 C2 1.375(10) . ?
C1 C3 1.402(9) . ?
C1 H1A 0.9600 . ?
C2 C4 1.515(9) . ?
C3 C5 1.495(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.500(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9599 . ?

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
O5 Ru1 O5 103.57(17) . 3_666 ?
O5 Ru1 O1 170.31(18) . . ?
O5 Ru1 O1 84.15(19) 3_666 . ?
O5 Ru1 O2 82.6(2) . . ?
O5 Ru1 O2 170.85(19) 3_666 . ?
O1 Ru1 O2 90.47(19) . . ?
O5 Ru1 O4 93.02(19) . 3_666 ?
O5 Ru1 O4 83.37(18) 3_666 3_666 ?
O1 Ru1 O4 93.69(19) . 3_666 ?
O2 Ru1 O4 89.61(18) . 3_666 ?
O5 Ru1 O3 83.70(18) . . ?
O5 Ru1 O3 93.17(18) 3_666 . ?
O1 Ru1 O3 90.11(19) . . ?
O2 Ru1 O3 94.24(19) . . ?
O4 Ru1 O3 174.57(18) 3_666 . ?
O5 Ru1 Ru1 51.85(14) . 3_666 ?
O5 Ru1 Ru1 51.72(14) 3_666 3_666 ?
O1 Ru1 Ru1 135.53(14) . 3_666 ?
O2 Ru1 Ru1 133.99(15) . 3_666 ?
O4 Ru1 Ru1 87.09(13) 3_666 3_666 ?
O3 Ru1 Ru1 87.48(13) . 3_666 ?
C2 O1 Ru1 125.0(4) . . ?
C3 O2 Ru1 125.4(4) . . ?
C6 O3 Ru1 119.1(4) . . ?
C6 O4 Ru1 119.8(4) . 3_666 ?
C8 O5 Ru1 123.0(4) . . ?
C8 O5 Ru1 123.9(4) . 3_666 ?
Ru1 O5 Ru1 76.43(17) . 3_666 ?
C2 C1 C3 124.9(7) . . ?
C2 C1 H1A 117.4 . . ?
C3 C1 H1A 117.7 . . ?
O1 C2 C1 127.4(6) . . ?
O1 C2 C4 113.8(6) . . ?
C1 C2 C4 118.8(7) . . ?
O2 C3 C1 125.9(7) . . ?
O2 C3 C5 114.4(6) . . ?
C1 C3 C5 119.7(7) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 108.9 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 110.0 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O3 126.3(6) . . ?
O4 C6 C7 116.9(6) . . ?
O3 C6 C7 116.8(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.6 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 H8A 109.7 . . ?
O5 C8 H8B 109.3 . . ?
H8A C8 H8B 109.5 . . ?
O5 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.192



####################################################################### 
# 
# 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_5tfacbing_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234304'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT149_5tfacbing_0m_a      
;
PROBLEM: s.u. on the beta Angle is Too Large ....... 0.10 Degree
RESPONSE: disordered CF3 groups resulted in the Alert level B problem
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H24 F6 O10 Ru2'
_chemical_formula_sum            'C18 H24 F6 O10 Ru2'
_chemical_formula_weight         716.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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                   8.408(19)
_cell_length_b                   17.66(4)
_cell_length_c                   8.367(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.14(10)
_cell_angle_gamma                90
_cell_volume                     1227(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8114
_cell_measurement_theta_min      4.615
_cell_measurement_theta_max      54.179

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    7.340
_shelx_estimated_absorpt_T_min   0.183
_shelx_estimated_absorpt_T_max   0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4490
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11804
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.356
_diffrn_reflns_theta_max         55.239
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2313
_reflns_number_gt                1838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'The high values of Rint(0.1162), R1(0.0899) and wR2(0.2169) are due to low crystal quality leading to poor diffraction data'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+35.1177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2313
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2306
_refine_ls_wR_factor_gt          0.2169
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.53374(10) 0.43654(6) 0.55409(12) 0.0249(4) Uani 1 1 d . . . . .
O1 O 0.3425(9) 0.4685(5) 0.3997(10) 0.0263(19) Uani 1 1 d . . . . .
O2 O 0.3640(9) 0.5843(5) 0.6505(10) 0.0230(18) Uani 1 1 d . . . . .
O3 O 0.4251(10) 0.4665(5) 0.7518(10) 0.0265(19) Uani 1 1 d . . . . .
O4 O 0.4197(9) 0.3362(5) 0.5385(10) 0.0277(19) Uani 1 1 d . . . . .
O5 O 0.7272(9) 0.3887(5) 0.6920(11) 0.029(2) Uani 1 1 d . . . . .
F1 F 1.0169(11) 0.3198(8) 0.7266(15) 0.088(4) Uani 1 1 d . . . . .
F2 F 0.9390(11) 0.3323(7) 0.9557(12) 0.072(3) Uani 1 1 d . . . . .
F3 F 0.9252(13) 0.2251(6) 0.8397(17) 0.088(4) Uani 1 1 d . . . . .
C1 C 0.1808(14) 0.4582(8) 0.4284(19) 0.037(3) Uani 1 1 d . . . . .
H1A H 0.107571 0.477813 0.338078 0.056 Uiso 1 1 d R U . . .
H1B H 0.160251 0.405283 0.441017 0.056 Uiso 1 1 d R U . . .
H1C H 0.165701 0.484793 0.525007 0.056 Uiso 1 1 d R U . . .
C2 C 0.3666(14) 0.5340(8) 0.7561(16) 0.030(3) Uani 1 1 d . . . . .
C3 C 0.2925(18) 0.5528(8) 0.9025(17) 0.039(3) Uani 1 1 d . . . . .
H3A H 0.212637 0.591326 0.873111 0.046 Uiso 1 1 d R U . . .
H3B H 0.374717 0.573906 0.982901 0.046 Uiso 1 1 d R U . . .
C4 C 0.2146(16) 0.4877(9) 0.9759(19) 0.045(4) Uani 1 1 d . . . . .
H4A H 0.170843 0.505305 1.068389 0.067 Uiso 1 1 d R U . . .
H4B H 0.129823 0.467006 0.897790 0.067 Uiso 1 1 d R U . . .
H4C H 0.293913 0.449366 1.008941 0.067 Uiso 1 1 d R U . . .
C5 C 0.9042(15) 0.2983(7) 0.8177(16) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.7370(13) 0.3198(8) 0.7287(14) 0.025(3) Uani 1 1 d . . . . .
C7 C 0.6188(16) 0.2644(9) 0.6988(17) 0.036(3) Uani 1 1 d . . . . .
H7A H 0.644818 0.214444 0.740004 0.044 Uiso 1 1 d R U . . .
C8 C 0.4664(15) 0.2767(7) 0.6128(16) 0.029(3) Uani 1 1 d . . . . .
C9 C 0.3513(17) 0.2104(9) 0.589(2) 0.045(4) Uani 1 1 d . . . . .
H9A H 0.250324 0.226664 0.528416 0.068 Uiso 1 1 d R U . . .
H9B H 0.396574 0.171464 0.529886 0.068 Uiso 1 1 d R U . . .
H9C H 0.334094 0.190964 0.691856 0.068 Uiso 1 1 d 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 O1 1.978(9) . ?
Ru1 O1 1.978(9) 3_666 ?
Ru1 O4 2.010(9) . ?
Ru1 O5 2.024(9) . ?
Ru1 O2 2.067(9) 3_666 ?
Ru1 O3 2.081(9) . ?
Ru1 Ru1 2.450(5) 3_666 ?
O1 C1 1.430(13) . ?
O2 C2 1.250(16) . ?
O3 C2 1.292(16) . ?
O4 C8 1.251(15) . ?
O5 C6 1.254(16) . ?
F1 C5 1.361(16) . ?
F2 C5 1.293(16) . ?
F3 C5 1.313(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9599 . ?
C1 H1C 0.9600 . ?
C2 C3 1.497(17) . ?
C3 C4 1.50(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.530(17) . ?
C6 C7 1.388(19) . ?
C7 C8 1.384(18) . ?
C7 H7A 0.9601 . ?
C8 C9 1.512(18) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O1 103.5(3) . 3_666 ?
O1 Ru1 O4 83.1(4) . . ?
O1 Ru1 O4 172.2(3) 3_666 . ?
O1 Ru1 O5 171.1(4) . . ?
O1 Ru1 O5 83.8(4) 3_666 . ?
O4 Ru1 O5 90.0(4) . . ?
O1 Ru1 O2 84.9(4) . 3_666 ?
O1 Ru1 O2 92.1(3) 3_666 3_666 ?
O4 Ru1 O2 92.6(3) . 3_666 ?
O5 Ru1 O2 89.7(4) . 3_666 ?
O1 Ru1 O3 91.9(4) . . ?
O1 Ru1 O3 85.0(3) 3_666 . ?
O4 Ru1 O3 90.6(4) . . ?
O5 Ru1 O3 93.9(4) . . ?
O2 Ru1 O3 175.1(3) 3_666 . ?
O1 Ru1 Ru1 51.7(3) . 3_666 ?
O1 Ru1 Ru1 51.7(3) 3_666 3_666 ?
O4 Ru1 Ru1 134.7(3) . 3_666 ?
O5 Ru1 Ru1 135.3(2) . 3_666 ?
O2 Ru1 Ru1 87.7(2) 3_666 3_666 ?
O3 Ru1 Ru1 87.5(3) . 3_666 ?
C1 O1 Ru1 123.4(8) . . ?
C1 O1 Ru1 124.0(8) . 3_666 ?
Ru1 O1 Ru1 76.5(3) . 3_666 ?
C2 O2 Ru1 119.8(8) . 3_666 ?
C2 O3 Ru1 118.3(8) . . ?
C8 O4 Ru1 126.8(8) . . ?
C6 O5 Ru1 124.1(8) . . ?
O1 C1 H1A 109.2 . . ?
O1 C1 H1B 109.6 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.6 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O3 126.8(11) . . ?
O2 C2 C3 117.3(12) . . ?
O3 C2 C3 115.9(12) . . ?
C2 C3 C4 115.5(12) . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3B 108.2 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.3 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F2 C5 F3 108.9(13) . . ?
F2 C5 F1 107.0(13) . . ?
F3 C5 F1 105.3(12) . . ?
F2 C5 C6 112.3(10) . . ?
F3 C5 C6 113.9(11) . . ?
F1 C5 C6 109.0(11) . . ?
O5 C6 C7 128.4(12) . . ?
O5 C6 C5 112.3(11) . . ?
C7 C6 C5 119.3(12) . . ?
C8 C7 C6 124.1(14) . . ?
C8 C7 H7A 118.0 . . ?
C6 C7 H7A 117.9 . . ?
O4 C8 C7 125.5(12) . . ?
O4 C8 C9 116.1(12) . . ?
C7 C8 C9 117.9(13) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 110.0 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_refine_diff_density_max         1.692
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.271



####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 2234302'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT902_p21c                
;
PROBLEM: No (Interpretable) Reflections Found in FCF .... Please Check 
RESPONSE: disordered CF3 groups resulted in the Alert level A problem
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 F12 O10 Ru2'
_chemical_formula_sum            'C18 H18 F12 O10 Ru2'
_chemical_formula_weight         824.46

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'
O O 0.0106 0.0060 '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'

_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                   8.6541(15)
_cell_length_b                   17.954(3)
_cell_length_c                   8.3730(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.844(8)
_cell_angle_gamma                90
_cell_volume                     1296.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4016
_cell_measurement_theta_min      4.285
_cell_measurement_theta_max      54.447

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   0.802
_exptl_transmission_factor_max   0.910
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.302
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13798
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         25.838
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2475
_reflns_number_gt                1653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'The high Rint value (0.1162) is due to low crystal quality leading to poor diffraction data, to produce and collect better diffracting crystals without success'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1330P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2475
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2146
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.46466(8) 0.56405(4) 0.46051(9) 0.0295(3) Uani 1 1 d . . . . .
O1 O 0.5726(8) 0.5444(4) 0.2536(8) 0.0383(15) Uani 1 1 d . . . . .
O2 O 0.3595(7) 0.5733(3) 0.6732(8) 0.0357(15) Uani 1 1 d . . . . .
O3 O 0.3507(7) 0.4711(3) 0.4016(8) 0.0356(14) Uani 1 1 d . . . . .
O4 O 0.5689(7) 0.6645(3) 0.4896(8) 0.0383(15) Uani 1 1 d . . . . .
O5 O 0.2808(7) 0.6148(3) 0.3394(8) 0.0391(16) Uani 1 1 d . . . . .
C1 C 0.3662(11) 0.5182(6) 0.7696(13) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.2953(13) 0.5286(7) 0.9243(13) 0.056(3) Uani 1 1 d . . . . .
H2A H 0.307902 0.483659 0.986261 0.084 Uiso 1 1 d R U . . .
H2B H 0.345142 0.569069 0.983161 0.084 Uiso 1 1 d R U . . .
H2C H 0.186872 0.539289 0.902961 0.084 Uiso 1 1 d R U . . .
C3 C 0.1911(11) 0.4557(6) 0.4408(14) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.150106 0.498919 0.489840 0.057 Uiso 1 1 d R U . . .
H3B H 0.191196 0.415129 0.515550 0.057 Uiso 1 1 d R U . . .
C4 C 0.0944(13) 0.4356(7) 0.2957(16) 0.076(5) Uani 1 1 d . . . . .
H4A H -0.009698 0.425857 0.321247 0.113 Uiso 1 1 d R U . . .
H4B H 0.094262 0.476567 0.221827 0.113 Uiso 1 1 d R U . . .
H4C H 0.135642 0.392177 0.247717 0.113 Uiso 1 1 d R U . . .
C5 C 0.6350(12) 0.7891(5) 0.4665(14) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.5170(11) 0.7258(5) 0.4307(12) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.3772(12) 0.7388(5) 0.3456(13) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.353251 0.788864 0.311534 0.052 Uiso 1 1 d R U . . .
C8 C 0.2685(11) 0.6831(5) 0.3071(12) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.1135(12) 0.7018(5) 0.2199(14) 0.047(3) Uani 1 1 d . . . . .
F1 F -0.0008(7) 0.6796(5) 0.2964(11) 0.095(3) Uani 1 1 d . . . . .
F2 F 0.0943(9) 0.7735(4) 0.1944(12) 0.101(3) Uani 1 1 d . . . . .
F3 F 0.0975(9) 0.6699(5) 0.0785(9) 0.089(3) Uani 1 1 d . . . . .
F4 F 0.6543(11) 0.8022(4) 0.6193(9) 0.094(3) Uani 1 1 d . . . . .
F5 F 0.5936(9) 0.8507(4) 0.3952(11) 0.099(3) Uani 1 1 d . . . . .
F6 F 0.7716(9) 0.7721(4) 0.4261(13) 0.098(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 O3 1.980(6) . ?
Ru1 O3 1.993(6) 3_666 ?
Ru1 O4 2.023(6) . ?
Ru1 O5 2.029(6) . ?
Ru1 O1 2.067(6) . ?
Ru1 O2 2.074(6) . ?
Ru1 Ru1 2.4560(13) 3_666 ?
O1 C1 1.264(11) 3_666 ?
O2 C1 1.275(12) . ?
O3 C3 1.473(10) . ?
O4 C6 1.272(10) . ?
O5 C8 1.259(11) . ?
C1 C2 1.491(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.461(17) . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9601 . ?
C4 H4C 0.9600 . ?
C5 F5 1.293(11) . ?
C5 F6 1.294(11) . ?
C5 F4 1.298(13) . ?
C5 C6 1.540(13) . ?
C6 C7 1.371(14) . ?
C7 C8 1.392(14) . ?
C7 H7A 0.9600 . ?
C8 C9 1.510(14) . ?
C9 F1 1.285(12) . ?
C9 F3 1.312(12) . ?
C9 F2 1.315(11) . ?

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
O3 Ru1 O3 103.6(2) . 3_666 ?
O3 Ru1 O4 171.8(3) . . ?
O3 Ru1 O4 83.4(3) 3_666 . ?
O3 Ru1 O5 84.3(2) . . ?
O3 Ru1 O5 171.1(2) 3_666 . ?
O4 Ru1 O5 89.0(2) . . ?
O3 Ru1 O1 84.1(3) . . ?
O3 Ru1 O1 92.0(3) 3_666 . ?
O4 Ru1 O1 91.4(3) . . ?
O5 Ru1 O1 92.8(3) . . ?
O3 Ru1 O2 92.1(2) . . ?
O3 Ru1 O2 85.2(3) 3_666 . ?
O4 Ru1 O2 92.8(3) . . ?
O5 Ru1 O2 90.6(3) . . ?
O1 Ru1 O2 174.6(2) . . ?
O3 Ru1 Ru1 52.06(17) . 3_666 ?
O3 Ru1 Ru1 51.58(18) 3_666 3_666 ?
O4 Ru1 Ru1 134.77(18) . 3_666 ?
O5 Ru1 Ru1 136.20(18) . 3_666 ?
O1 Ru1 Ru1 86.88(18) . 3_666 ?
O2 Ru1 Ru1 87.78(17) . 3_666 ?
C1 O1 Ru1 120.4(6) 3_666 . ?
C1 O2 Ru1 118.8(6) . . ?
C3 O3 Ru1 124.0(5) . . ?
C3 O3 Ru1 122.2(6) . 3_666 ?
Ru1 O3 Ru1 76.4(2) . 3_666 ?
C6 O4 Ru1 125.8(6) . . ?
C8 O5 Ru1 126.4(6) . . ?
O1 C1 O2 126.1(9) 3_666 . ?
O1 C1 C2 116.9(10) 3_666 . ?
O2 C1 C2 117.0(9) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.3 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 O3 110.0(9) . . ?
C4 C3 H3A 110.4 . . ?
O3 C3 H3A 109.3 . . ?
C4 C3 H3B 109.0 . . ?
O3 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 110.0 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F5 C5 F6 107.7(9) . . ?
F5 C5 F4 108.0(9) . . ?
F6 C5 F4 104.8(10) . . ?
F5 C5 C6 112.8(9) . . ?
F6 C5 C6 112.3(8) . . ?
F4 C5 C6 110.8(8) . . ?
O4 C6 C7 128.0(9) . . ?
O4 C6 C5 110.8(9) . . ?
C7 C6 C5 121.1(9) . . ?
C6 C7 C8 123.2(9) . . ?
C6 C7 H7A 118.2 . . ?
C8 C7 H7A 118.6 . . ?
O5 C8 C7 127.4(9) . . ?
O5 C8 C9 112.0(9) . . ?
C7 C8 C9 120.5(9) . . ?
F1 C9 F3 106.7(10) . . ?
F1 C9 F2 107.0(9) . . ?
F3 C9 F2 106.1(9) . . ?
F1 C9 C8 112.3(9) . . ?
F3 C9 C8 111.2(9) . . ?
F2 C9 C8 113.0(9) . . ?

_refine_diff_density_max         1.430
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.241



####################################################################### 
# 
# 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_3tfac_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234301'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 F6 O10 Ru2'
_chemical_formula_sum            'C16 H20 F6 O10 Ru2'
_chemical_formula_weight         688.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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                   7.9040(5)
_cell_length_b                   17.5442(11)
_cell_length_c                   17.1910(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.411(3)
_cell_angle_gamma                90
_cell_volume                     2234.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8640
_cell_measurement_theta_min      3.239
_cell_measurement_theta_max      54.898

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    8.039
_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25020
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.240
_diffrn_reflns_theta_max         54.892
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4232
_reflns_number_gt                3420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+2.0732P] 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         4232
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.013
_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 0.27619(5) 0.52590(2) 0.72942(2) 0.01903(12) Uani 1 1 d . . . . .
Ru2 Ru 0.22419(5) 0.39132(2) 0.75596(2) 0.01994(12) Uani 1 1 d . . . . .
F1 F 0.3995(5) 0.75440(17) 0.55268(19) 0.0490(9) Uani 1 1 d . . . . .
F2 F 0.5003(4) 0.64481(19) 0.5391(2) 0.0464(8) Uani 1 1 d . . . . .
F3 F 0.2163(4) 0.66594(19) 0.49139(18) 0.0450(8) Uani 1 1 d . . . . .
F4 F 0.0902(5) 0.09991(17) 0.6722(2) 0.0473(9) Uani 1 1 d . . . . .
F5 F -0.0223(4) 0.18667(19) 0.5818(2) 0.0474(8) Uani 1 1 d . . . . .
F6 F 0.2609(4) 0.16201(17) 0.6206(2) 0.0425(8) Uani 1 1 d . . . . .
O1 O 0.2066(4) 0.48287(17) 0.82087(19) 0.0220(7) Uani 1 1 d . . . . .
O2 O 0.2951(4) 0.43412(17) 0.66482(19) 0.0221(7) Uani 1 1 d . . . . .
O3 O -0.0009(4) 0.53405(17) 0.6676(2) 0.0224(7) Uani 1 1 d . . . . .
O4 O -0.0468(4) 0.41006(18) 0.69436(19) 0.0231(7) Uani 1 1 d . . . . .
O5 O 0.5478(4) 0.50664(18) 0.7939(2) 0.0234(7) Uani 1 1 d . . . . .
O6 O 0.4988(4) 0.38269(17) 0.8174(2) 0.0249(7) Uani 1 1 d . . . . .
O7 O 0.2929(4) 0.62494(17) 0.79189(19) 0.0219(7) Uani 1 1 d . . . . .
O8 O 0.3207(4) 0.58277(17) 0.63593(19) 0.0241(7) Uani 1 1 d . . . . .
O9 O 0.1761(4) 0.33475(18) 0.84806(19) 0.0245(7) Uani 1 1 d . . . . .
O10 O 0.2062(4) 0.29209(17) 0.6927(2) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.3123(8) 0.4933(3) 0.9077(3) 0.0360(13) Uani 1 1 d . . . . .
H1A H 0.307202 0.546902 0.922866 0.054 Uiso 1 1 calc R U . . .
H1B H 0.437901 0.478921 0.917732 0.054 Uiso 1 1 calc R U . . .
H1C H 0.263292 0.461200 0.941481 0.054 Uiso 1 1 calc R U . . .
C2 C 0.1876(7) 0.4250(3) 0.5784(3) 0.0290(12) Uani 1 1 d . . . . .
H2A H 0.186298 0.371136 0.562972 0.043 Uiso 1 1 calc R U . . .
H2B H 0.239354 0.455523 0.544524 0.043 Uiso 1 1 calc R U . . .
H2C H 0.063887 0.441999 0.568911 0.043 Uiso 1 1 calc R U . . .
C3 C -0.1016(6) 0.4771(3) 0.6660(3) 0.0229(10) Uani 1 1 d . . . . .
C4 C -0.2996(7) 0.4882(3) 0.6282(3) 0.0325(12) Uani 1 1 d . . . . .
H4A H -0.328635 0.511292 0.573173 0.049 Uiso 1 1 calc R U . . .
H4B H -0.340553 0.521839 0.663586 0.049 Uiso 1 1 calc R U . . .
H4C H -0.360487 0.438788 0.622861 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5993(7) 0.4406(3) 0.8225(3) 0.0261(11) Uani 1 1 d . . . . .
C6 C 0.7997(7) 0.4297(3) 0.8674(4) 0.0396(14) Uani 1 1 d . . . . .
H6A H 0.857682 0.479452 0.883260 0.059 Uiso 1 1 calc R U . . .
H6B H 0.852094 0.403542 0.830802 0.059 Uiso 1 1 calc R U . . .
H6C H 0.819017 0.398867 0.917368 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3593(7) 0.7531(3) 0.8349(3) 0.0285(11) Uani 1 1 d . . . . .
H7A H 0.401506 0.731697 0.891130 0.043 Uiso 1 1 calc R U . . .
H7B H 0.242405 0.778030 0.824026 0.043 Uiso 1 1 calc R U . . .
H7C H 0.447168 0.790479 0.830040 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3394(6) 0.6904(3) 0.7731(3) 0.0273(11) Uani 1 1 d . . . . .
C9 C 0.3663(6) 0.7069(3) 0.6980(3) 0.0257(11) Uani 1 1 d . . . . .
H9A H 0.397609 0.757632 0.689393 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3504(6) 0.6544(3) 0.6365(3) 0.0211(10) Uani 1 1 d . . . . .
C11 C 0.3690(7) 0.6804(3) 0.5551(3) 0.0259(11) Uani 1 1 d . . . . .
C12 C 0.1177(7) 0.2367(3) 0.9295(3) 0.0332(12) Uani 1 1 d . . . . .
H12A H 0.018983 0.265009 0.938295 0.050 Uiso 1 1 calc R U . . .
H12B H 0.229669 0.245302 0.976472 0.050 Uiso 1 1 calc R U . . .
H12C H 0.089072 0.182197 0.924806 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1413(6) 0.2640(3) 0.8504(3) 0.0239(10) Uani 1 1 d . . . . .
C14 C 0.1266(6) 0.2114(3) 0.7862(3) 0.0256(11) Uani 1 1 d . . . . .
H14A H 0.093735 0.160482 0.793143 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1567(6) 0.2293(3) 0.7150(3) 0.0201(10) Uani 1 1 d . . . . .
C16 C 0.1240(7) 0.1687(3) 0.6490(3) 0.0262(11) 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 O1 1.987(3) . ?
Ru1 O2 1.991(3) . ?
Ru1 O7 2.023(3) . ?
Ru1 O8 2.024(3) . ?
Ru1 O5 2.072(3) . ?
Ru1 O3 2.080(3) . ?
Ru1 Ru2 2.4664(5) . ?
Ru2 O2 1.986(3) . ?
Ru2 O1 1.988(3) . ?
Ru2 O9 2.014(3) . ?
Ru2 O10 2.031(3) . ?
Ru2 O4 2.058(3) . ?
Ru2 O6 2.062(3) . ?
F1 C11 1.324(5) . ?
F2 C11 1.320(6) . ?
F3 C11 1.341(6) . ?
F4 C16 1.328(5) . ?
F5 C16 1.355(6) . ?
F6 C16 1.339(5) . ?
O1 C1 1.446(6) . ?
O2 C2 1.440(6) . ?
O3 C3 1.272(5) . ?
O4 C3 1.289(6) . ?
O5 C5 1.268(6) . ?
O6 C5 1.274(6) . ?
O7 C8 1.280(6) . ?
O8 C10 1.278(5) . ?
O9 C13 1.274(6) . ?
O10 C15 1.273(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.483(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.513(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.499(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.410(7) . ?
C9 C10 1.374(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.528(6) . ?
C12 C13 1.512(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.412(7) . ?
C14 C15 1.362(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.510(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
O1 Ru1 O2 103.27(12) . . ?
O1 Ru1 O7 83.75(12) . . ?
O2 Ru1 O7 170.82(12) . . ?
O1 Ru1 O8 171.26(13) . . ?
O2 Ru1 O8 83.57(12) . . ?
O7 Ru1 O8 90.05(12) . . ?
O1 Ru1 O5 92.06(13) . . ?
O2 Ru1 O5 84.32(13) . . ?
O7 Ru1 O5 89.57(13) . . ?
O8 Ru1 O5 94.04(13) . . ?
O1 Ru1 O3 84.14(12) . . ?
O2 Ru1 O3 92.35(12) . . ?
O7 Ru1 O3 94.28(12) . . ?
O8 Ru1 O3 90.21(12) . . ?
O5 Ru1 O3 174.26(12) . . ?
O1 Ru1 Ru2 51.67(9) . . ?
O2 Ru1 Ru2 51.59(9) . . ?
O7 Ru1 Ru2 135.11(9) . . ?
O8 Ru1 Ru2 134.84(9) . . ?
O5 Ru1 Ru2 87.33(9) . . ?
O3 Ru1 Ru2 86.94(8) . . ?
O2 Ru2 O1 103.38(12) . . ?
O2 Ru2 O9 171.48(12) . . ?
O1 Ru2 O9 83.54(12) . . ?
O2 Ru2 O10 83.58(12) . . ?
O1 Ru2 O10 170.89(13) . . ?
O9 Ru2 O10 90.07(12) . . ?
O2 Ru2 O4 93.61(13) . . ?
O1 Ru2 O4 84.02(13) . . ?
O9 Ru2 O4 92.03(12) . . ?
O10 Ru2 O4 89.74(13) . . ?
O2 Ru2 O6 83.99(13) . . ?
O1 Ru2 O6 92.24(13) . . ?
O9 Ru2 O6 90.85(13) . . ?
O10 Ru2 O6 94.35(13) . . ?
O4 Ru2 O6 174.99(12) . . ?
O2 Ru2 Ru1 51.76(9) . . ?
O1 Ru2 Ru1 51.62(9) . . ?
O9 Ru2 Ru1 134.95(9) . . ?
O10 Ru2 Ru1 134.97(9) . . ?
O4 Ru2 Ru1 87.85(9) . . ?
O6 Ru2 Ru1 87.21(9) . . ?
C1 O1 Ru1 123.3(3) . . ?
C1 O1 Ru2 123.6(3) . . ?
Ru1 O1 Ru2 76.71(10) . . ?
C2 O2 Ru2 123.0(3) . . ?
C2 O2 Ru1 122.2(3) . . ?
Ru2 O2 Ru1 76.64(10) . . ?
C3 O3 Ru1 119.8(3) . . ?
C3 O4 Ru2 119.5(3) . . ?
C5 O5 Ru1 119.3(3) . . ?
C5 O6 Ru2 119.8(3) . . ?
C8 O7 Ru1 127.4(3) . . ?
C10 O8 Ru1 124.1(3) . . ?
C13 O9 Ru2 127.4(3) . . ?
C15 O10 Ru2 123.5(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O4 125.7(4) . . ?
O3 C3 C4 117.6(4) . . ?
O4 C3 C4 116.7(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 O6 126.4(5) . . ?
O5 C5 C6 116.8(4) . . ?
O6 C5 C6 116.7(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 C8 C9 124.3(4) . . ?
O7 C8 C7 116.6(4) . . ?
C9 C8 C7 119.1(4) . . ?
C10 C9 C8 124.4(4) . . ?
C10 C9 H9A 117.8 . . ?
C8 C9 H9A 117.8 . . ?
O8 C10 C9 129.2(4) . . ?
O8 C10 C11 111.2(4) . . ?
C9 C10 C11 119.5(4) . . ?
F2 C11 F1 107.0(4) . . ?
F2 C11 F3 106.8(4) . . ?
F1 C11 F3 106.4(4) . . ?
F2 C11 C10 112.5(4) . . ?
F1 C11 C10 113.5(4) . . ?
F3 C11 C10 110.2(4) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O9 C13 C14 124.8(4) . . ?
O9 C13 C12 115.6(4) . . ?
C14 C13 C12 119.5(4) . . ?
C15 C14 C13 124.0(4) . . ?
C15 C14 H14A 118.0 . . ?
C13 C14 H14A 118.0 . . ?
O10 C15 C14 129.6(4) . . ?
O10 C15 C16 111.9(4) . . ?
C14 C15 C16 118.5(4) . . ?
F4 C16 F6 107.6(4) . . ?
F4 C16 F5 105.4(4) . . ?
F6 C16 F5 105.5(4) . . ?
F4 C16 C15 114.4(4) . . ?
F6 C16 C15 112.8(4) . . ?
F5 C16 C15 110.4(4) . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2234305'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_p21c                
;
PROBLEM: Atom F1', F4, F5' and F6'  has ADP max/min Ratio .....  prolat
RESPONSE: disordered CF3 groups resulted in the Alert level A problem
PROBLEM: Atom F1' F6'  has ADP max/min Ratio ..... 7.2 prolat
RESPONSE: disordered CF3 groups resulted in the Alert level A problem
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 F12 O10 Ru2'
_chemical_formula_sum            'C20 H22 F12 O10 Ru2'
_chemical_formula_weight         852.51

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'
O O 0.0106 0.0060 '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'

_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                   8.7030(6)
_cell_length_b                   18.5622(13)
_cell_length_c                   8.6999(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.218(3)
_cell_angle_gamma                90
_cell_volume                     1391.01(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      4.144
_cell_measurement_theta_max      54.643

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.217
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32286
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         25.651
_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             2627
_reflns_number_gt                2142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+7.4399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2627
_refine_ls_number_parameters     255
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.077
_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 0.03094(4) 0.43933(2) 0.05228(5) 0.01873(16) Uani 1 1 d . . . . .
O1 O 0.1253(4) 0.41726(19) -0.1481(4) 0.0256(8) Uani 1 1 d . . . . .
O2 O 0.0646(4) 0.5289(2) -0.2466(4) 0.0289(9) Uani 1 1 d . . . . .
O3 O 0.1561(4) 0.5286(2) 0.0910(4) 0.0255(8) Uani 1 1 d . . . . .
O4 O -0.0829(4) 0.34356(19) 0.0428(4) 0.0273(8) Uani 1 1 d . . . . .
O5 O 0.2150(4) 0.3912(2) 0.1819(4) 0.0293(9) Uani 1 1 d . . . . .
C1 C 0.1191(6) 0.4653(3) -0.2545(6) 0.0262(12) Uani 1 1 d . . . . .
C2 C 0.1813(7) 0.4448(3) -0.3990(7) 0.0339(13) Uani 1 1 d . . . . .
H2A H 0.096226 0.431160 -0.476193 0.041 Uiso 1 1 d R U . . .
H2B H 0.247006 0.403430 -0.377213 0.041 Uiso 1 1 d R U . . .
C3 C 0.2736(8) 0.5038(4) -0.4644(8) 0.0467(17) Uani 1 1 d . . . . .
H3A H 0.310539 0.486976 -0.556929 0.070 Uiso 1 1 d R U . . .
H3B H 0.207999 0.544956 -0.488769 0.070 Uiso 1 1 d R U . . .
H3C H 0.360409 0.516936 -0.388719 0.070 Uiso 1 1 d R U . . .
C4 C 0.3133(6) 0.5357(3) 0.0511(7) 0.0316(13) Uani 1 1 d . . . . .
H4A H 0.308096 0.551541 -0.054544 0.038 Uiso 1 1 d R U . . .
H4B H 0.365076 0.489961 0.061246 0.038 Uiso 1 1 d R U . . .
C5 C 0.4022(7) 0.5893(4) 0.1566(8) 0.0392(15) Uani 1 1 d . . . . .
H5A H 0.505475 0.594486 0.131230 0.059 Uiso 1 1 d R U . . .
H5B H 0.350004 0.634956 0.145290 0.059 Uiso 1 1 d R U . . .
H5C H 0.407374 0.572956 0.261861 0.059 Uiso 1 1 d R U . . .
C6 C 0.1150(7) 0.2714(3) 0.1852(7) 0.0365(14) Uani 1 1 d . . . . .
H6A H 0.139570 0.223359 0.221429 0.044 Uiso 1 1 d R U . . .
C7 C -0.0306(6) 0.2855(3) 0.1019(7) 0.0280(12) Uani 1 1 d . . . . .
C8 C 0.2260(6) 0.3253(3) 0.2169(7) 0.0307(13) Uani 1 1 d . . . . .
C9 C -0.1453(7) 0.2231(3) 0.0686(7) 0.0356(14) Uani 1 1 d D . . . .
C10 C 0.3846(7) 0.3057(3) 0.3069(7) 0.0415(16) Uani 1 1 d D . . . .
F1 F -0.1401(15) 0.1942(8) -0.0698(13) 0.078(5) Uani 0.69(2) 1 d D . P A 1
F2 F -0.2915(12) 0.2431(6) 0.0722(13) 0.054(3) Uani 0.69(2) 1 d D . P A 1
F3 F -0.1168(14) 0.1701(7) 0.1718(16) 0.051(3) Uani 0.69(2) 1 d D . P A 1
F1' F -0.154(5) 0.207(2) -0.073(3) 0.16(2) Uani 0.31(2) 1 d D . P A 2
F2' F -0.276(4) 0.246(2) 0.092(6) 0.18(2) Uani 0.31(2) 1 d D . P A 2
F3' F -0.117(5) 0.1661(17) 0.145(5) 0.123(18) Uani 0.31(2) 1 d D . P A 2
F4 F 0.4020(18) 0.2385(5) 0.339(3) 0.127(9) Uani 0.69(2) 1 d D . P A 3
F5 F 0.4168(14) 0.3409(8) 0.4362(14) 0.075(5) Uani 0.69(2) 1 d D . P A 3
F6 F 0.4934(10) 0.3244(11) 0.2261(13) 0.099(6) Uani 0.69(2) 1 d D . P A 3
F4' F 0.368(3) 0.297(3) 0.449(2) 0.126(19) Uani 0.31(2) 1 d D . P A 4
F5' F 0.491(3) 0.3513(12) 0.303(6) 0.16(3) Uani 0.31(2) 1 d D . P A 4
F6' F 0.433(4) 0.2463(16) 0.264(4) 0.092(14) Uani 0.31(2) 1 d D . P A 4


_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 O3 1.985(4) . ?
Ru1 O3 1.994(4) 3_565 ?
Ru1 O5 2.029(4) . ?
Ru1 O4 2.031(4) . ?
Ru1 O1 2.071(4) . ?
Ru1 O2 2.073(4) 3_565 ?
Ru1 Ru1 2.4597(8) 3_565 ?
O1 C1 1.281(7) . ?
O2 C1 1.277(7) . ?
O3 C4 1.464(6) . ?
O4 C7 1.252(6) . ?
O5 C8 1.261(7) . ?
C1 C2 1.487(8) . ?
C2 C3 1.516(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.492(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9599 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9599 . ?
C6 C7 1.391(8) . ?
C6 C8 1.392(8) . ?
C6 H6A 0.9600 . ?
C7 C9 1.528(8) . ?
C8 C10 1.530(8) . ?
C9 F2' 1.25(3) . ?
C9 F3' 1.25(2) . ?
C9 F1' 1.26(2) . ?
C9 F1 1.326(11) . ?
C9 F2 1.330(10) . ?
C9 F3 1.331(11) . ?
C10 F6' 1.257(18) . ?
C10 F5' 1.258(17) . ?
C10 F4' 1.273(18) . ?
C10 F4 1.283(11) . ?
C10 F5 1.296(10) . ?
C10 F6 1.305(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
O3 Ru1 O3 103.65(13) . 3_565 ?
O3 Ru1 O5 84.43(14) . . ?
O3 Ru1 O5 170.91(15) 3_565 . ?
O3 Ru1 O4 171.94(15) . . ?
O3 Ru1 O4 83.46(15) 3_565 . ?
O5 Ru1 O4 88.79(15) . . ?
O3 Ru1 O1 91.93(15) . . ?
O3 Ru1 O1 85.39(14) 3_565 . ?
O5 Ru1 O1 90.23(15) . . ?
O4 Ru1 O1 92.44(15) . . ?
O3 Ru1 O2 84.18(15) . 3_565 ?
O3 Ru1 O2 92.18(15) 3_565 3_565 ?
O5 Ru1 O2 92.80(15) . 3_565 ?
O4 Ru1 O2 91.83(15) . 3_565 ?
O1 Ru1 O2 174.82(14) . 3_565 ?
O3 Ru1 Ru1 51.98(10) . 3_565 ?
O3 Ru1 Ru1 51.66(11) 3_565 3_565 ?
O5 Ru1 Ru1 136.23(11) . 3_565 ?
O4 Ru1 Ru1 134.98(10) . 3_565 ?
O1 Ru1 Ru1 87.83(10) . 3_565 ?
O2 Ru1 Ru1 87.07(11) 3_565 3_565 ?
C1 O1 Ru1 119.3(3) . . ?
C1 O2 Ru1 120.1(4) . 3_565 ?
C4 O3 Ru1 122.9(3) . . ?
C4 O3 Ru1 122.1(3) . 3_565 ?
Ru1 O3 Ru1 76.35(13) . 3_565 ?
C7 O4 Ru1 126.2(3) . . ?
C8 O5 Ru1 126.0(4) . . ?
O2 C1 O1 125.6(5) . . ?
O2 C1 C2 117.7(5) . . ?
O1 C1 C2 116.7(5) . . ?
C1 C2 C3 114.1(5) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 C5 109.6(5) . . ?
O3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.5 . . ?
O3 C4 H4B 109.9 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.0 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C8 121.6(5) . . ?
C7 C6 H6A 119.3 . . ?
C8 C6 H6A 119.2 . . ?
O4 C7 C6 128.7(5) . . ?
O4 C7 C9 112.7(5) . . ?
C6 C7 C9 118.6(5) . . ?
O5 C8 C6 128.5(5) . . ?
O5 C8 C10 112.7(5) . . ?
C6 C8 C10 118.7(5) . . ?
F2' C9 F3' 107.7(17) . . ?
F2' C9 F1' 108.0(17) . . ?
F3' C9 F1' 107.6(17) . . ?
F1 C9 F2 106.9(8) . . ?
F1 C9 F3 106.6(8) . . ?
F2 C9 F3 106.0(7) . . ?
F2' C9 C7 107(2) . . ?
F3' C9 C7 118(2) . . ?
F1' C9 C7 107.9(18) . . ?
F1 C9 C7 111.9(7) . . ?
F2 C9 C7 112.7(7) . . ?
F3 C9 C7 112.2(8) . . ?
F6' C10 F5' 107.5(14) . . ?
F6' C10 F4' 105.6(14) . . ?
F5' C10 F4' 107.1(13) . . ?
F4 C10 F5 107.4(9) . . ?
F4 C10 F6 107.6(9) . . ?
F5 C10 F6 104.5(8) . . ?
F6' C10 C8 111.9(15) . . ?
F5' C10 C8 116.1(11) . . ?
F4' C10 C8 108.1(13) . . ?
F4 C10 C8 114.3(7) . . ?
F5 C10 C8 113.1(6) . . ?
F6 C10 C8 109.4(7) . . ?

_refine_diff_density_max         0.719
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.137



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_p21c_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2234303'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 O10 Ru2'
_chemical_formula_sum            'C18 H30 O10 Ru2'
_chemical_formula_weight         608.56

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'
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/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                   7.8332(8)
_cell_length_b                   17.5642(17)
_cell_length_c                   16.970(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.706(5)
_cell_angle_gamma                90
_cell_volume                     2334.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5554
_cell_measurement_theta_min      4.379
_cell_measurement_theta_max      54.936

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   0.765
_exptl_transmission_factor_max   0.818
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.342
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24011
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         25.716
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4440
_reflns_number_gt                2753
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'The high Rint value (0.1471) is due to low crystal quality leading to poor diffraction data, to produce and collect better diffracting crystals without success'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4440
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.28351(8) 0.36166(3) 0.26789(4) 0.0294(2) Uani 1 1 d . . . . .
Ru2 Ru 0.22524(8) 0.49891(3) 0.24858(4) 0.0284(2) Uani 1 1 d . . . . .
O1 O 0.1477(7) 0.4106(3) 0.1834(3) 0.0307(13) Uani 1 1 d . . . . .
O2 O 0.3631(7) 0.4491(3) 0.3351(3) 0.0354(14) Uani 1 1 d . . . . .
O3 O 0.5128(7) 0.3786(3) 0.2113(3) 0.0364(14) Uani 1 1 d . . . . .
O4 O 0.4588(7) 0.5042(3) 0.1912(3) 0.0327(13) Uani 1 1 d . . . . .
O5 O 0.0506(7) 0.3560(3) 0.3256(3) 0.0372(14) Uani 1 1 d . . . . .
O6 O -0.0019(8) 0.4824(3) 0.3082(3) 0.0372(14) Uani 1 1 d . . . . .
O7 O 0.2378(8) 0.2677(3) 0.2020(4) 0.0419(15) Uani 1 1 d . . . . .
O8 O 0.3965(7) 0.2980(3) 0.3531(4) 0.0416(15) Uani 1 1 d . . . . .
O9 O 0.1097(7) 0.5598(3) 0.1631(3) 0.0375(14) Uani 1 1 d . . . . .
O10 O 0.2719(8) 0.5950(3) 0.3120(3) 0.0388(15) Uani 1 1 d . . . . .
C1 C 0.1871(12) 0.4034(5) 0.1022(5) 0.044(2) Uani 1 1 d . . . . .
H1A H 0.156547 0.352230 0.083933 0.066 Uiso 1 1 calc R U . . .
H1B H 0.309603 0.411780 0.094992 0.066 Uiso 1 1 calc R U . . .
H1C H 0.122348 0.441317 0.071820 0.066 Uiso 1 1 calc R U . . .
C2 C 0.3210(13) 0.4559(5) 0.4169(5) 0.048(2) Uani 1 1 d . . . . .
H2A H 0.365571 0.411756 0.445798 0.071 Uiso 1 1 calc R U . . .
H2B H 0.196662 0.458140 0.422246 0.071 Uiso 1 1 calc R U . . .
H2C H 0.372000 0.502545 0.438460 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5520(11) 0.4462(5) 0.1885(5) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.7250(11) 0.4544(5) 0.1514(5) 0.041(2) Uani 1 1 d . . . . .
H4A H 0.782992 0.500103 0.173088 0.049 Uiso 1 1 calc R U . . .
H4B H 0.795927 0.409424 0.164523 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7079(15) 0.4618(9) 0.0635(7) 0.096(5) Uani 1 1 d . . . . .
H5A H 0.820461 0.471356 0.040914 0.144 Uiso 1 1 calc R U . . .
H5B H 0.631347 0.504235 0.050615 0.144 Uiso 1 1 calc R U . . .
H5C H 0.660811 0.414517 0.041544 0.144 Uiso 1 1 calc R U . . .
C6 C -0.0419(12) 0.4160(5) 0.3314(5) 0.042(2) Uani 1 1 d . . . . .
C7 C -0.2083(11) 0.4063(6) 0.3719(6) 0.048(2) Uani 1 1 d . . . . .
H7A H -0.267408 0.456076 0.373603 0.057 Uiso 1 1 calc R U . . .
H7B H -0.280714 0.370943 0.340710 0.057 Uiso 1 1 calc R U . . .
C8 C -0.1904(16) 0.3764(7) 0.4536(6) 0.073(4) Uani 1 1 d . . . . .
H8A H -0.302574 0.375574 0.478611 0.109 Uiso 1 1 calc R U . . .
H8B H -0.112940 0.409226 0.484060 0.109 Uiso 1 1 calc R U . . .
H8C H -0.144031 0.324576 0.452085 0.109 Uiso 1 1 calc R U . . .
C9 C 0.2617(14) 0.1426(5) 0.1533(7) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.211450 0.167336 0.106730 0.091 Uiso 1 1 calc R U . . .
H9B H 0.181439 0.104889 0.173818 0.091 Uiso 1 1 calc R U . . .
H9C H 0.368167 0.117235 0.138797 0.091 Uiso 1 1 calc R U . . .
C10 C 0.2983(12) 0.2014(5) 0.2154(6) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.3852(12) 0.1792(5) 0.2847(6) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.417722 0.127219 0.289095 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4276(12) 0.2271(5) 0.3475(6) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.5159(13) 0.1930(6) 0.4190(6) 0.060(3) Uani 1 1 d . . . . .
H13A H 0.617402 0.223121 0.432366 0.090 Uiso 1 1 calc R U . . .
H13B H 0.549826 0.140499 0.407334 0.090 Uiso 1 1 calc R U . . .
H13C H 0.437517 0.193167 0.463569 0.090 Uiso 1 1 calc R U . . .
C14 C -0.0102(12) 0.6620(5) 0.0927(5) 0.045(2) Uani 1 1 d . . . . .
H14A H -0.108877 0.629537 0.080785 0.068 Uiso 1 1 calc R U . . .
H14B H 0.068577 0.661054 0.048316 0.068 Uiso 1 1 calc R U . . .
H14C H -0.048880 0.714359 0.101596 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0783(11) 0.6336(5) 0.1644(5) 0.037(2) Uani 1 1 d . . . . .
C16 C 0.1287(13) 0.6802(4) 0.2266(5) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.097397 0.732230 0.221367 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2158(11) 0.6625(4) 0.2935(6) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.2556(14) 0.7237(5) 0.3542(5) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.339945 0.704259 0.392343 0.075 Uiso 1 1 calc R U . . .
H18B H 0.150876 0.737550 0.381750 0.075 Uiso 1 1 calc R U . . .
H18C H 0.301763 0.768645 0.327769 0.075 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 O1 1.971(5) . ?
Ru1 O2 2.008(5) . ?
Ru1 O8 2.023(6) . ?
Ru1 O7 2.023(6) . ?
Ru1 O3 2.069(6) . ?
Ru1 O5 2.083(6) . ?
Ru1 Ru2 2.4746(9) . ?
Ru2 O1 1.995(5) . ?
Ru2 O9 2.009(6) . ?
Ru2 O2 2.012(6) . ?
Ru2 O10 2.033(5) . ?
Ru2 O6 2.078(6) . ?
Ru2 O4 2.085(5) . ?
O1 C1 1.422(10) . ?
O2 C2 1.436(10) . ?
O3 C3 1.286(9) . ?
O4 C3 1.256(9) . ?
O5 C6 1.284(10) . ?
O6 C6 1.271(10) . ?
O7 C10 1.277(10) . ?
O8 C12 1.273(10) . ?
O9 C15 1.319(10) . ?
O10 C17 1.301(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.508(11) . ?
C4 C5 1.503(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.491(12) . ?
C7 C8 1.488(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.500(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.406(13) . ?
C11 C12 1.395(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.512(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.480(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(12) . ?
C16 C17 1.354(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.518(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O2 103.9(2) . . ?
O1 Ru1 O8 171.1(2) . . ?
O2 Ru1 O8 83.5(2) . . ?
O1 Ru1 O7 82.2(2) . . ?
O2 Ru1 O7 171.8(2) . . ?
O8 Ru1 O7 91.0(2) . . ?
O1 Ru1 O3 93.6(2) . . ?
O2 Ru1 O3 83.6(2) . . ?
O8 Ru1 O3 92.1(2) . . ?
O7 Ru1 O3 90.6(2) . . ?
O1 Ru1 O5 83.9(2) . . ?
O2 Ru1 O5 92.1(2) . . ?
O8 Ru1 O5 90.9(2) . . ?
O7 Ru1 O5 94.0(2) . . ?
O3 Ru1 O5 174.4(2) . . ?
O1 Ru1 Ru2 51.84(15) . . ?
O2 Ru1 Ru2 52.07(16) . . ?
O8 Ru1 Ru2 135.37(17) . . ?
O7 Ru1 Ru2 133.68(17) . . ?
O3 Ru1 Ru2 87.58(14) . . ?
O5 Ru1 Ru2 87.00(15) . . ?
O1 Ru2 O9 83.2(2) . . ?
O1 Ru2 O2 102.9(2) . . ?
O9 Ru2 O2 172.5(2) . . ?
O1 Ru2 O10 172.1(2) . . ?
O9 Ru2 O10 91.0(2) . . ?
O2 Ru2 O10 83.3(2) . . ?
O1 Ru2 O6 84.5(2) . . ?
O9 Ru2 O6 92.6(2) . . ?
O2 Ru2 O6 92.2(2) . . ?
O10 Ru2 O6 90.4(2) . . ?
O1 Ru2 O4 92.2(2) . . ?
O9 Ru2 O4 91.7(2) . . ?
O2 Ru2 O4 83.9(2) . . ?
O10 Ru2 O4 93.3(2) . . ?
O6 Ru2 O4 174.3(2) . . ?
O1 Ru2 Ru1 50.97(15) . . ?
O9 Ru2 Ru1 134.02(16) . . ?
O2 Ru2 Ru1 51.93(15) . . ?
O10 Ru2 Ru1 135.02(16) . . ?
O6 Ru2 Ru1 87.54(15) . . ?
O4 Ru2 Ru1 86.79(14) . . ?
C1 O1 Ru1 123.0(5) . . ?
C1 O1 Ru2 122.5(5) . . ?
Ru1 O1 Ru2 77.19(19) . . ?
C2 O2 Ru1 122.6(5) . . ?
C2 O2 Ru2 122.8(5) . . ?
Ru1 O2 Ru2 76.0(2) . . ?
C3 O3 Ru1 119.0(5) . . ?
C3 O4 Ru2 119.6(5) . . ?
C6 O5 Ru1 119.7(5) . . ?
C6 O6 Ru2 119.7(6) . . ?
C10 O7 Ru1 125.7(6) . . ?
C12 O8 Ru1 124.8(6) . . ?
C15 O9 Ru2 126.4(5) . . ?
C17 O10 Ru2 124.8(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C3 O3 126.7(8) . . ?
O4 C3 C4 117.6(7) . . ?
O3 C3 C4 115.7(7) . . ?
C5 C4 C3 110.7(8) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C6 O5 126.0(8) . . ?
O6 C6 C7 117.9(8) . . ?
O5 C6 C7 116.0(8) . . ?
C8 C7 C6 113.4(8) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 C10 C11 125.2(8) . . ?
O7 C10 C9 115.8(9) . . ?
C11 C10 C9 118.9(8) . . ?
C12 C11 C10 125.4(8) . . ?
C12 C11 H11A 117.3 . . ?
C10 C11 H11A 117.3 . . ?
O8 C12 C11 127.1(9) . . ?
O8 C12 C13 114.5(9) . . ?
C11 C12 C13 118.4(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O9 C15 C16 122.7(8) . . ?
O9 C15 C14 113.8(8) . . ?
C16 C15 C14 123.4(8) . . ?
C17 C16 C15 129.6(8) . . ?
C17 C16 H16A 115.2 . . ?
C15 C16 H16A 115.2 . . ?
O10 C17 C16 125.2(8) . . ?
O10 C17 C18 114.5(8) . . ?
C16 C17 C18 120.3(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.171



####################################################################### 
# 
# 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_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234306'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H18 Cl2 F6 O10 Ru2'
_chemical_formula_sum            'C16 H18 Cl2 F6 O10 Ru2'
_chemical_formula_weight         757.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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                   9.314(15)
_cell_length_b                   17.92(3)
_cell_length_c                   8.011(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.34(5)
_cell_angle_gamma                90
_cell_volume                     1269(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1998
_cell_measurement_theta_min      4.404
_cell_measurement_theta_max      43.643

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    8.388
_shelx_estimated_absorpt_T_min   0.174
_shelx_estimated_absorpt_T_max   0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11642
_diffrn_reflns_av_unetI/netI     0.1204
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.293
_diffrn_reflns_theta_max         54.849
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2398
_reflns_number_gt                1262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'The high Rint value (0.1417) is due to low crystal quality leading to poor diffraction data, to produce and collect better diffracting crystals without success'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0038(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2398
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2295
_refine_ls_wR_factor_gt          0.1919
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.53369(10) 0.43442(4) 0.97557(13) 0.0523(5) Uani 1 1 d . . . . .
O1 O 0.6423(8) 0.5279(4) 0.9516(10) 0.055(2) Uani 1 1 d . . . . .
O2 O 0.4199(10) 0.4515(4) 0.7096(11) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.3548(10) 0.5718(4) 0.7528(12) 0.061(2) Uani 1 1 d . . . . .
O4 O 0.7117(9) 0.3834(4) 0.9257(11) 0.061(2) Uani 1 1 d . . . . .
O5 O 0.4315(9) 0.3323(4) 0.9663(11) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.8002(16) 0.5428(7) 1.058(2) 0.079(4) Uani 1 1 d . . . . .
H1A H 0.831281 0.590426 1.026381 0.118 Uiso 1 1 d R U . . .
H1B H 0.806991 0.543186 1.180001 0.118 Uiso 1 1 d R U . . .
H1C H 0.864961 0.504536 1.037731 0.118 Uiso 1 1 d R U . . .
C2 C 0.3528(15) 0.5153(7) 0.6577(18) 0.065(3) Uani 1 1 d . . . . .
C3 C 0.262(2) 0.5250(9) 0.463(2) 0.104(5) Uani 1 1 d . . . . .
H3A H 0.331706 0.522998 0.396667 0.124 Uiso 1 1 d R U . . .
H3B H 0.212646 0.572678 0.443277 0.124 Uiso 1 1 d R U . . .
C4 C 0.3594(16) 0.2063(7) 0.905(2) 0.089(5) Uani 1 1 d . . . . .
H4A H 0.269863 0.224203 0.926673 0.134 Uiso 1 1 d R U . . .
H4B H 0.333293 0.186823 0.787383 0.134 Uiso 1 1 d R U . . .
H4C H 0.404643 0.167583 0.987393 0.134 Uiso 1 1 d R U . . .
C5 C 0.4727(14) 0.2704(6) 0.9248(16) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.6162(15) 0.2574(6) 0.8972(17) 0.064(4) Uani 1 1 d . . . . .
H6A H 0.639746 0.207175 0.873473 0.077 Uiso 1 1 d R U . . .
C7 C 0.7253(13) 0.3126(6) 0.9045(16) 0.055(3) Uani 1 1 d . . . . .
C8 C 0.8751(17) 0.2896(6) 0.886(2) 0.065(4) Uani 1 1 d . . . . .
Cl1 Cl 0.1250(6) 0.4503(3) 0.3893(6) 0.1127(16) Uani 1 1 d . . . . .
F1 F 0.8955(11) 0.2171(5) 0.8634(14) 0.121(3) Uani 1 1 d . . . . .
F2 F 0.9902(11) 0.3108(6) 1.0373(14) 0.121(3) Uani 1 1 d . . . . .
F3 F 0.9104(12) 0.3278(5) 0.7579(15) 0.120(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 O1 1.996(8) . ?
Ru1 O1 2.021(8) 3_667 ?
Ru1 O4 2.040(8) . ?
Ru1 O5 2.053(8) . ?
Ru1 O2 2.082(9) . ?
Ru1 O3 2.098(10) 3_667 ?
Ru1 Ru1 2.495(4) 3_667 ?
O1 C1 1.474(15) . ?
O2 C2 1.306(14) . ?
O3 C2 1.264(14) . ?
O4 C7 1.292(13) . ?
O5 C5 1.253(13) . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9599 . ?
C2 C3 1.532(19) . ?
C3 Cl1 1.816(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 C5 1.533(16) . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9601 . ?
C4 H4C 0.9601 . ?
C5 C6 1.440(16) . ?
C6 C7 1.406(15) . ?
C6 H6A 0.9601 . ?
C7 C8 1.505(17) . ?
C8 F1 1.333(13) . ?
C8 F3 1.360(15) . ?
C8 F2 1.393(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O1 103.2(3) . 3_667 ?
O1 Ru1 O4 83.6(3) . . ?
O1 Ru1 O4 171.6(3) 3_667 . ?
O1 Ru1 O5 170.8(3) . . ?
O1 Ru1 O5 84.2(3) 3_667 . ?
O4 Ru1 O5 89.4(3) . . ?
O1 Ru1 O2 83.6(3) . . ?
O1 Ru1 O2 92.8(4) 3_667 . ?
O4 Ru1 O2 92.8(4) . . ?
O5 Ru1 O2 90.7(3) . . ?
O1 Ru1 O3 92.5(3) . 3_667 ?
O1 Ru1 O3 84.3(3) 3_667 3_667 ?
O4 Ru1 O3 90.7(3) . 3_667 ?
O5 Ru1 O3 93.6(3) . 3_667 ?
O2 Ru1 O3 174.5(3) . 3_667 ?
O1 Ru1 Ru1 52.0(2) . 3_667 ?
O1 Ru1 Ru1 51.2(2) 3_667 3_667 ?
O4 Ru1 Ru1 135.5(2) . 3_667 ?
O5 Ru1 Ru1 135.1(2) . 3_667 ?
O2 Ru1 Ru1 87.1(2) . 3_667 ?
O3 Ru1 Ru1 87.4(2) 3_667 3_667 ?
C1 O1 Ru1 122.7(7) . . ?
C1 O1 Ru1 121.7(7) . 3_667 ?
Ru1 O1 Ru1 76.8(3) . 3_667 ?
C2 O2 Ru1 119.5(8) . . ?
C2 O3 Ru1 119.4(8) . 3_667 ?
C7 O4 Ru1 125.8(7) . . ?
C5 O5 Ru1 128.4(8) . . ?
O1 C1 H1A 109.8 . . ?
O1 C1 H1B 108.9 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.8 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 O2 126.5(12) . . ?
O3 C2 C3 114.9(11) . . ?
O2 C2 C3 118.6(12) . . ?
C2 C3 Cl1 110.7(10) . . ?
C2 C3 H3A 107.9 . . ?
Cl1 C3 H3A 108.7 . . ?
C2 C3 H3B 110.6 . . ?
Cl1 C3 H3B 110.5 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.3 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 C6 124.1(11) . . ?
O5 C5 C4 115.6(11) . . ?
C6 C5 C4 120.3(11) . . ?
C7 C6 C5 125.0(11) . . ?
C7 C6 H6A 117.5 . . ?
C5 C6 H6A 117.5 . . ?
O4 C7 C6 126.6(11) . . ?
O4 C7 C8 114.5(10) . . ?
C6 C7 C8 118.9(10) . . ?
F1 C8 F3 107.8(11) . . ?
F1 C8 F2 106.3(12) . . ?
F3 C8 F2 102.5(12) . . ?
F1 C8 C7 117.2(12) . . ?
F3 C8 C7 112.8(11) . . ?
F2 C8 C7 109.0(11) . . ?

_refine_diff_density_max         1.212
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.194



####################################################################### 
# 
# 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_p21c_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2234309'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_p21c                
;
PROBLEM: Short Inter XH3 .. XHn H7B ..H7B . 1.89 Ang. 
RESPONSE: low crystal quality leading to poor diffraction data
;
_vrf_PLAT910_p21c                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note 
RESPONSE: low crystal quality leading to poor diffraction data
;
_vrf_PLAT911_p21c                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 108 Report
RESPONSE: low crystal quality leading to poor diffraction data
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H22 O10 Ru2'
_chemical_formula_sum            'C14 H22 O10 Ru2'
_chemical_formula_weight         552.45

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'
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/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                   9.6765(6)
_cell_length_b                   7.1727(5)
_cell_length_c                   14.9719(11)
_cell_angle_alpha                90
_cell_angle_beta                 119.223(2)
_cell_angle_gamma                90
_cell_volume                     906.89(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6269
_cell_measurement_theta_min      2.942
_cell_measurement_theta_max      57.038

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   0.321
_exptl_transmission_factor_max   0.453
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.716
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6717
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.140
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             1726
_reflns_number_gt                1708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+2.2907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1726
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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 0.13514(3) 0.05890(4) 0.02710(2) 0.01772(15) Uani 1 1 d . . . . .
C1 C 0.0759(5) -0.0452(6) 0.2017(3) 0.0327(9) Uani 1 1 d . . . . .
H1A H 0.034674 -0.141551 0.226574 0.049 Uiso 1 1 d R U . . .
H1B H 0.185244 -0.023661 0.250413 0.049 Uiso 1 1 d R U . . .
H1C H 0.016774 0.067489 0.192074 0.049 Uiso 1 1 d R U . . .
C2 C 0.0723(4) -0.3206(6) -0.0520(3) 0.0291(7) Uani 1 1 d . . . . .
H2A H 0.101797 -0.441127 -0.065056 0.035 Uiso 1 1 d R U . . .
C3 C 0.6195(4) 0.0686(5) 0.2707(3) 0.0260(7) Uani 1 1 d . . . . .
H3A H 0.584057 0.018947 0.315537 0.039 Uiso 1 1 d R U . . .
H3B H 0.692188 -0.017223 0.266327 0.039 Uiso 1 1 d R U . . .
H3C H 0.671687 0.185717 0.296967 0.039 Uiso 1 1 d R U . . .
C4 C 0.4797(4) 0.0970(5) 0.1660(3) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.5025(4) 0.1689(5) 0.0873(3) 0.0228(7) Uani 1 1 d . . . . .
H5A H 0.609842 0.184572 0.101396 0.027 Uiso 1 1 d R U . . .
C6 C 0.3839(4) 0.2191(5) -0.0097(3) 0.0210(6) Uani 1 1 d . . . . .
C7 C 0.4254(4) 0.3078(5) -0.0838(3) 0.0268(7) Uani 1 1 d . . . . .
H7A H 0.330546 0.334103 -0.146775 0.040 Uiso 1 1 d R U . . .
H7B H 0.481886 0.421752 -0.055285 0.040 Uiso 1 1 d R U . . .
H7C H 0.490976 0.224162 -0.096875 0.040 Uiso 1 1 d R U . . .
O1 O 0.0626(3) -0.1017(4) 0.10598(19) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.1787(3) -0.1976(4) -0.02061(19) 0.0278(5) Uani 1 1 d . . . . .
O3 O -0.0691(3) -0.3048(4) -0.06945(19) 0.0281(5) Uani 1 1 d . . . . .
O4 O 0.3461(3) 0.0536(3) 0.1581(2) 0.0255(6) Uani 1 1 d . . . . .
O5 O 0.2348(3) 0.2008(4) -0.04295(19) 0.0273(5) 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 O1 2.001(2) 3 ?
Ru1 O1 2.006(2) . ?
Ru1 O5 2.013(2) . ?
Ru1 O4 2.026(3) . ?
Ru1 O3 2.078(3) 3 ?
Ru1 O2 2.089(3) . ?
Ru1 Ru1 2.4781(5) 3 ?
C1 O1 1.433(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.259(5) . ?
C2 O3 1.266(4) . ?
C2 H2A 0.9600 . ?
C3 C4 1.503(5) . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9601 . ?
C3 H3C 0.9600 . ?
C4 O4 1.278(4) . ?
C4 C5 1.399(5) . ?
C5 C6 1.389(5) . ?
C5 H5A 0.9600 . ?
C6 O5 1.282(4) . ?
C6 C7 1.494(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O1 103.59(9) 3 . ?
O1 Ru1 O5 82.65(10) 3 . ?
O1 Ru1 O5 172.42(10) . . ?
O1 Ru1 O4 171.31(10) 3 . ?
O1 Ru1 O4 84.04(10) . . ?
O5 Ru1 O4 90.06(10) . . ?
O1 Ru1 O3 83.47(10) 3 3 ?
O1 Ru1 O3 93.42(10) . 3 ?
O5 Ru1 O3 91.54(10) . 3 ?
O4 Ru1 O3 92.03(10) . 3 ?
O1 Ru1 O2 92.82(10) 3 . ?
O1 Ru1 O2 83.25(10) . . ?
O5 Ru1 O2 92.24(10) . . ?
O4 Ru1 O2 92.19(10) . . ?
O3 Ru1 O2 174.33(9) 3 . ?
O1 Ru1 Ru1 51.89(7) 3 3 ?
O1 Ru1 Ru1 51.70(7) . 3 ?
O5 Ru1 Ru1 134.37(7) . 3 ?
O4 Ru1 Ru1 135.57(7) . 3 ?
O3 Ru1 Ru1 87.51(7) 3 3 ?
O2 Ru1 Ru1 86.82(7) . 3 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.4 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O3 128.2(4) . . ?
O2 C2 H2A 115.9 . . ?
O3 C2 H2A 115.9 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 C5 125.5(3) . . ?
O4 C4 C3 114.8(3) . . ?
C5 C4 C3 119.8(3) . . ?
C6 C5 C4 125.9(3) . . ?
C6 C5 H5A 116.9 . . ?
C4 C5 H5A 117.2 . . ?
O5 C6 C5 125.3(3) . . ?
O5 C6 C7 114.5(3) . . ?
C5 C6 C7 120.2(3) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.2 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 O1 Ru1 121.9(2) . 3 ?
C1 O1 Ru1 122.6(2) . . ?
Ru1 O1 Ru1 76.40(9) 3 . ?
C2 O2 Ru1 118.7(2) . . ?
C2 O3 Ru1 118.4(2) . 3 ?
C4 O4 Ru1 125.5(2) . . ?
C6 O5 Ru1 125.7(2) . . ?

_refine_diff_density_max         0.721
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_5_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234308'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_5_1_0m_a            
;
PROBLEM: Hirshfeld Test Diff for F8 --C39 . 7.5 s.u. 
RESPONSE: disordered CF3 groups resulted in the Alert problem.
;
_vrf_PLAT934_5_1_0m_a            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check 
RESPONSE: disordered CF3 groups resulted in the Alert problem
;
# end Validation Reply For 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 F6 O10 Ru2'
_chemical_formula_sum            'C26 H24 F6 O10 Ru2'
_chemical_formula_weight         812.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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                   11.899(4)
_cell_length_b                   14.482(4)
_cell_length_c                   15.387(4)
_cell_angle_alpha                65.673(8)
_cell_angle_beta                 87.772(9)
_cell_angle_gamma                75.159(10)
_cell_volume                     2328.8(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8829
_cell_measurement_theta_min      3.353
_cell_measurement_theta_max      54.844

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             1206
_exptl_transmission_factor_min   0.265
_exptl_transmission_factor_max   0.386
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    5.858
_shelx_estimated_absorpt_T_min   0.281
_shelx_estimated_absorpt_T_max   0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29572
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         54.902
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8756
_reflns_number_gt                7825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+4.2699P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8756
_refine_ls_number_parameters     632
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.006
_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
F2 F -0.159(2) -0.027(2) 0.4070(15) 0.195(12) Uani 0.5 1 d D . P . .
Ru1 Ru -0.06700(3) 0.01370(3) 0.05930(3) 0.04805(14) Uani 1 1 d . . . . .
Ru2 Ru 0.34261(3) 0.47871(3) 0.26740(3) 0.05175(15) Uani 1 1 d . . . . .
Ru3 Ru 0.54436(3) 0.39839(3) 0.34061(3) 0.05285(15) Uani 1 1 d . . . . .
O1 O 0.0886(3) -0.0886(3) 0.0826(2) 0.0553(8) Uani 1 1 d . . . . .
O2 O 0.0270(3) 0.1098(3) 0.0717(3) 0.0559(8) Uani 1 1 d . . . . .
O3 O 0.1516(3) 0.0849(3) -0.0374(3) 0.0550(8) Uani 1 1 d . . . . .
O4 O -0.0695(3) -0.0571(3) 0.2037(3) 0.0635(9) Uani 1 1 d . . . . .
O5 O -0.2185(3) 0.1191(3) 0.0537(3) 0.0607(9) Uani 1 1 d . . . . .
O6 O 0.4837(3) 0.4258(3) 0.2104(2) 0.0568(8) Uani 1 1 d . . . . .
O7 O 0.4031(3) 0.4522(3) 0.3967(3) 0.0623(9) Uani 1 1 d . . . . .
O8 O 0.3243(3) 0.3281(3) 0.3114(3) 0.0638(9) Uani 1 1 d . . . . .
O9 O 0.5115(3) 0.2542(3) 0.3764(3) 0.0634(9) Uani 1 1 d . . . . .
O10 O 0.3788(3) 0.6230(3) 0.2269(3) 0.0562(8) Uani 1 1 d . . . . .
O11 O 0.5632(3) 0.5489(3) 0.2960(3) 0.0592(8) Uani 1 1 d . . . . .
O12 O 0.2640(3) 0.5268(3) 0.1360(3) 0.0617(9) Uani 1 1 d . . . . .
O13 O 0.1851(3) 0.5223(3) 0.3142(3) 0.0664(9) Uani 1 1 d . . . . .
O14 O 0.7016(3) 0.3499(3) 0.2955(3) 0.0646(9) Uani 1 1 d . . . . .
O15 O 0.6212(3) 0.3537(3) 0.4715(3) 0.0666(10) Uani 1 1 d . . . . .
C1 C 0.1007(5) -0.1999(4) 0.1321(4) 0.0674(14) Uani 1 1 d . . . . .
H1A H 0.181071 -0.237490 0.137362 0.101 Uiso 1 1 d R U . . .
H1B H 0.073461 -0.215740 0.194892 0.101 Uiso 1 1 d R U . . .
H1C H 0.055091 -0.220570 0.096672 0.101 Uiso 1 1 d R U . . .
C2 C 0.1153(4) 0.1227(4) 0.0233(4) 0.0539(11) Uani 1 1 d . . . . .
C3 C 0.1817(5) 0.1908(4) 0.0367(4) 0.0591(13) Uani 1 1 d . . . . .
C4 C 0.1667(6) 0.2176(5) 0.1137(5) 0.0723(15) Uani 1 1 d . . . . .
H4A H 0.113593 0.190437 0.159925 0.087 Uiso 1 1 d R U . . .
C5 C 0.2268(6) 0.2827(5) 0.1252(6) 0.084(2) Uani 1 1 d . . . . .
H5A H 0.214763 0.301218 0.178689 0.101 Uiso 1 1 d R U . . .
C6 C 0.3016(7) 0.3201(7) 0.0605(8) 0.112(3) Uani 1 1 d . . . . .
H6A H 0.345688 0.363329 0.068827 0.134 Uiso 1 1 d R U . . .
C7 C 0.3175(10) 0.2937(10) -0.0156(10) 0.150(5) Uani 1 1 d . . . . .
H7A H 0.368323 0.323073 -0.063123 0.180 Uiso 1 1 d R U . . .
C8 C 0.2587(7) 0.2284(7) -0.0269(6) 0.100(3) Uani 1 1 d . . . . .
H8A H 0.272148 0.209391 -0.079965 0.120 Uiso 1 1 d R U . . .
C9 C -0.3736(8) 0.2272(7) 0.0952(8) 0.131(4) Uani 1 1 d . . . . .
H9A H -0.385894 0.261216 0.026677 0.197 Uiso 1 1 d R U . . .
H9B H -0.440845 0.203637 0.121597 0.197 Uiso 1 1 d R U . . .
H9C H -0.361455 0.275897 0.118937 0.197 Uiso 1 1 d R U . . .
C10 C -0.2649(5) 0.1318(5) 0.1248(5) 0.0707(16) Uani 1 1 d . . . . .
C11 C -0.2286(7) 0.0683(7) 0.2202(5) 0.095(2) Uani 1 1 d . . . . .
H11A H -0.270598 0.087524 0.267353 0.114 Uiso 1 1 d R U . . .
C12 C -0.1373(6) -0.0181(6) 0.2513(5) 0.0763(17) Uani 1 1 d . . . . .
C13 C -0.1103(10) -0.0806(11) 0.3574(7) 0.122(3) Uani 1 1 d D . . . .
C14 C 0.5263(5) 0.4913(5) 0.1255(4) 0.0673(14) Uani 1 1 d . . . . .
H14A H 0.486964 0.494828 0.070496 0.101 Uiso 1 1 d R U . . .
H14B H 0.511713 0.560588 0.123406 0.101 Uiso 1 1 d R U . . .
H14C H 0.608623 0.462998 0.125546 0.101 Uiso 1 1 d R U . . .
C15 C 0.3625(6) 0.3868(6) 0.4844(4) 0.0840(19) Uani 1 1 d . . . . .
H15A H 0.402716 0.384951 0.538259 0.126 Uiso 1 1 d R U . . .
H15B H 0.280196 0.414451 0.485339 0.126 Uiso 1 1 d R U . . .
H15C H 0.377606 0.316991 0.487839 0.126 Uiso 1 1 d R U . . .
C16 C 0.4133(5) 0.2491(4) 0.3506(4) 0.0637(13) Uani 1 1 d . . . . .
C17 C 0.3994(6) 0.1443(5) 0.3674(4) 0.0700(15) Uani 1 1 d . . . . .
C18 C 0.2912(8) 0.1251(6) 0.3705(6) 0.098(2) Uani 1 1 d . . . . .
H18A H 0.221844 0.179667 0.363793 0.118 Uiso 1 1 d R U . . .
C19 C 0.2836(11) 0.0265(9) 0.3849(8) 0.133(4) Uani 1 1 d . . . . .
H19A H 0.208300 0.012853 0.388932 0.159 Uiso 1 1 d R U . . .
C20 C 0.3807(13) -0.0518(7) 0.3936(7) 0.126(4) Uani 1 1 d . . . . .
H20A H 0.372073 -0.119216 0.402489 0.151 Uiso 1 1 d R U . . .
C21 C 0.4879(11) -0.0343(6) 0.3890(6) 0.114(3) Uani 1 1 d . . . . .
H21A H 0.555636 -0.089593 0.393923 0.137 Uiso 1 1 d R U . . .
C22 C 0.4988(8) 0.0645(5) 0.3767(5) 0.086(2) Uani 1 1 d . . . . .
H22A H 0.574467 0.076990 0.374864 0.103 Uiso 1 1 d R U . . .
C23 C 0.4779(5) 0.6277(4) 0.2497(4) 0.0570(12) Uani 1 1 d . . . . .
C24 C 0.4982(5) 0.7339(4) 0.2196(4) 0.0613(13) Uani 1 1 d . . . . .
C25 C 0.5994(6) 0.7459(5) 0.2501(5) 0.0724(15) Uani 1 1 d . . . . .
H25A H 0.656202 0.684714 0.292811 0.087 Uiso 1 1 d R U . . .
C26 C 0.6178(8) 0.8450(7) 0.2203(6) 0.095(2) Uani 1 1 d . . . . .
H26A H 0.688244 0.852029 0.242233 0.114 Uiso 1 1 d R U . . .
C27 C 0.5373(9) 0.9318(7) 0.1593(8) 0.111(3) Uani 1 1 d . . . . .
H27A H 0.550877 1.000028 0.138448 0.133 Uiso 1 1 d R U . . .
C28 C 0.4365(8) 0.9210(6) 0.1287(8) 0.114(3) Uani 1 1 d . . . . .
H28A H 0.379848 0.982398 0.086109 0.136 Uiso 1 1 d R U . . .
C29 C 0.4169(7) 0.8229(5) 0.1577(6) 0.088(2) Uani 1 1 d . . . . .
H29A H 0.346738 0.815739 0.135346 0.106 Uiso 1 1 d R U . . .
C30 C 0.1241(6) 0.5870(6) 0.0083(5) 0.092(2) Uani 1 1 d . . . . .
H30A H 0.193716 0.581864 -0.025025 0.138 Uiso 1 1 d R U . . .
H30B H 0.080886 0.542294 0.001845 0.138 Uiso 1 1 d R U . . .
H30C H 0.077136 0.658405 -0.018415 0.138 Uiso 1 1 d R U . . .
C32 C 0.0696(5) 0.5541(5) 0.1763(5) 0.0763(17) Uani 1 1 d . . . . .
H32A H -0.006272 0.564872 0.153975 0.092 Uiso 1 1 calc R U . . .
C33 C 0.0883(5) 0.5407(5) 0.2689(5) 0.0709(15) Uani 1 1 d . . . . .
C34 C -0.0133(7) 0.5559(9) 0.3264(8) 0.101(2) Uani 1 1 d D . . . .
C35 C 0.7575(7) 0.2915(6) 0.6016(5) 0.094(2) Uani 1 1 d . . . . .
H35A H 0.687809 0.309482 0.631216 0.141 Uiso 1 1 d R U . . .
H35B H 0.794749 0.217922 0.635076 0.141 Uiso 1 1 d R U . . .
H35C H 0.809629 0.331442 0.603936 0.141 Uiso 1 1 d R U . . .
C36 C 0.7272(5) 0.3169(5) 0.4978(4) 0.0649(14) Uani 1 1 d . . . . .
C37 C 0.8144(6) 0.2981(6) 0.4400(5) 0.0836(19) Uani 1 1 d . . . . .
H37A H 0.893317 0.269860 0.467774 0.100 Uiso 1 1 d R U . . .
C38 C 0.7961(5) 0.3158(5) 0.3468(5) 0.0706(15) Uani 1 1 d . . . . .
C39 C 0.9003(6) 0.2880(8) 0.2933(6) 0.104(3) Uani 1 1 d D . . . .
C31 C 0.1570(5) 0.5524(4) 0.1143(4) 0.0640(14) Uani 1 1 d . . . . .
F1 F -0.0975(12) -0.1740(8) 0.3857(6) 0.230(5) Uani 1 1 d . . . . .
F2' F -0.203(3) -0.071(4) 0.406(2) 0.34(3) Uani 0.5 1 d D . P . .
F3 F -0.0065(10) -0.0759(9) 0.3823(6) 0.223(4) Uani 1 1 d . . . . .
F4 F -0.1122(5) 0.5571(9) 0.2922(7) 0.216(4) Uani 1 1 d . . . . .
F5 F -0.0023(8) 0.4712(9) 0.4079(7) 0.211(4) Uani 1 1 d . . . . .
F6 F -0.014(3) 0.622(3) 0.359(3) 0.202(15) Uani 0.5 1 d D . P . .
F6' F -0.043(4) 0.638(2) 0.338(4) 0.31(3) Uani 0.5 1 d D . P . .
F7 F 0.8811(13) 0.2485(15) 0.2361(11) 0.120(5) Uani 0.5 1 d D . P . .
F7' F 0.911(3) 0.1974(16) 0.295(2) 0.208(14) Uani 0.5 1 d D . P . .
F8 F 0.9065(8) 0.3708(9) 0.2171(7) 0.201(4) Uani 1 1 d . . . . .
F9 F 0.9940(10) 0.3027(14) 0.3221(15) 0.139(6) Uani 0.5 1 d D . P . .
F9' F 0.9937(15) 0.225(3) 0.3497(14) 0.228(15) Uani 0.5 1 d D . P . .


_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
F2 C13 1.317(16) . ?
Ru1 O1 1.990(3) . ?
Ru1 O1 1.990(4) 2 ?
Ru1 O5 2.020(3) . ?
Ru1 O4 2.030(4) . ?
Ru1 O2 2.064(3) . ?
Ru1 O3 2.081(3) 2 ?
Ru1 Ru1 2.4649(9) 2 ?
Ru2 O6 1.989(4) . ?
Ru2 O7 1.991(4) . ?
Ru2 O13 2.024(4) . ?
Ru2 O12 2.025(4) . ?
Ru2 O8 2.068(4) . ?
Ru2 O10 2.075(4) . ?
Ru2 Ru3 2.4669(9) . ?
Ru3 O7 1.987(4) . ?
Ru3 O6 2.001(3) . ?
Ru3 O15 2.020(4) . ?
Ru3 O14 2.025(4) . ?
Ru3 O9 2.066(4) . ?
Ru3 O11 2.068(4) . ?
O1 C1 1.441(6) . ?
O2 C2 1.273(6) . ?
O3 C2 1.274(6) . ?
O4 C12 1.252(7) . ?
O5 C10 1.266(7) . ?
O6 C14 1.427(7) . ?
O7 C15 1.443(7) . ?
O8 C16 1.287(7) . ?
O9 C16 1.278(7) . ?
O10 C23 1.270(6) . ?
O11 C23 1.279(6) . ?
O12 C31 1.248(7) . ?
O13 C33 1.279(7) . ?
O14 C38 1.264(7) . ?
O15 C36 1.247(7) . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9599 . ?
C2 C3 1.489(7) . ?
C3 C8 1.357(9) . ?
C3 C4 1.383(8) . ?
C4 C5 1.388(9) . ?
C4 H4A 0.9599 . ?
C5 C6 1.346(11) . ?
C5 H5A 0.9600 . ?
C6 C7 1.368(12) . ?
C6 H6A 0.9600 . ?
C7 C8 1.377(10) . ?
C7 H7A 0.9600 . ?
C8 H8A 0.9599 . ?
C9 C10 1.550(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9599 . ?
C10 C11 1.386(10) . ?
C11 C12 1.351(10) . ?
C11 H11A 0.9600 . ?
C12 C13 1.505(12) . ?
C13 F1 1.207(14) . ?
C13 F2' 1.317(19) . ?
C13 F3 1.333(14) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9601 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9601 . ?
C16 C17 1.483(8) . ?
C17 C18 1.380(10) . ?
C17 C22 1.390(10) . ?
C18 C19 1.380(12) . ?
C18 H18A 0.9601 . ?
C19 C20 1.362(15) . ?
C19 H19A 0.9601 . ?
C20 C21 1.357(15) . ?
C20 H20A 0.9601 . ?
C21 C22 1.402(10) . ?
C21 H21A 0.9601 . ?
C22 H22A 0.9600 . ?
C23 C24 1.494(8) . ?
C24 C25 1.385(8) . ?
C24 C29 1.389(9) . ?
C25 C26 1.388(10) . ?
C25 H25A 0.9600 . ?
C26 C27 1.364(12) . ?
C26 H26A 0.9600 . ?
C27 C28 1.373(13) . ?
C27 H27A 0.9600 . ?
C28 C29 1.382(10) . ?
C28 H28A 0.9600 . ?
C29 H29A 0.9601 . ?
C30 C31 1.530(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9601 . ?
C32 C33 1.375(10) . ?
C32 C31 1.387(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.494(10) . ?
C34 F6' 1.237(16) . ?
C34 F6 1.246(16) . ?
C34 F4 1.302(11) . ?
C34 F5 1.326(12) . ?
C35 C36 1.520(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.387(9) . ?
C37 C38 1.365(9) . ?
C37 H37A 0.9600 . ?
C38 C39 1.521(10) . ?
C39 F7' 1.276(14) . ?
C39 F7 1.285(13) . ?
C39 F8 1.303(12) . ?
C39 F9 1.313(12) . ?
C39 F9' 1.313(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O1 103.48(12) . 2 ?
O1 Ru1 O5 171.42(15) . . ?
O1 Ru1 O5 83.58(15) 2 . ?
O1 Ru1 O4 83.77(15) . . ?
O1 Ru1 O4 172.02(15) 2 . ?
O5 Ru1 O4 89.49(15) . . ?
O1 Ru1 O2 83.96(14) . . ?
O1 Ru1 O2 93.36(14) 2 . ?
O5 Ru1 O2 90.84(14) . . ?
O4 Ru1 O2 90.70(15) . . ?
O1 Ru1 O3 92.90(14) . 2 ?
O1 Ru1 O3 83.28(14) 2 2 ?
O5 Ru1 O3 92.77(14) . 2 ?
O4 Ru1 O3 93.13(15) . 2 ?
O2 Ru1 O3 174.76(13) . 2 ?
O1 Ru1 Ru1 51.74(10) . 2 ?
O1 Ru1 Ru1 51.74(10) 2 2 ?
O5 Ru1 Ru1 135.09(11) . 2 ?
O4 Ru1 Ru1 135.40(11) . 2 ?
O2 Ru1 Ru1 87.84(10) . 2 ?
O3 Ru1 Ru1 86.92(10) 2 2 ?
O6 Ru2 O7 103.64(14) . . ?
O6 Ru2 O13 170.37(15) . . ?
O7 Ru2 O13 84.00(16) . . ?
O6 Ru2 O12 83.73(15) . . ?
O7 Ru2 O12 170.90(15) . . ?
O13 Ru2 O12 89.27(16) . . ?
O6 Ru2 O8 83.82(15) . . ?
O7 Ru2 O8 93.41(16) . . ?
O13 Ru2 O8 89.94(16) . . ?
O12 Ru2 O8 92.70(15) . . ?
O6 Ru2 O10 91.83(14) . . ?
O7 Ru2 O10 83.92(15) . . ?
O13 Ru2 O10 94.85(15) . . ?
O12 Ru2 O10 90.57(15) . . ?
O8 Ru2 O10 174.24(14) . . ?
O6 Ru2 Ru3 52.03(10) . . ?
O7 Ru2 Ru3 51.61(10) . . ?
O13 Ru2 Ru3 135.22(12) . . ?
O12 Ru2 Ru3 135.50(11) . . ?
O8 Ru2 Ru3 87.55(11) . . ?
O10 Ru2 Ru3 86.80(10) . . ?
O7 Ru3 O6 103.33(14) . . ?
O7 Ru3 O15 83.22(15) . . ?
O6 Ru3 O15 172.32(15) . . ?
O7 Ru3 O14 171.44(15) . . ?
O6 Ru3 O14 84.03(15) . . ?
O15 Ru3 O14 89.76(15) . . ?
O7 Ru3 O9 94.02(16) . . ?
O6 Ru3 O9 82.73(15) . . ?
O15 Ru3 O9 92.91(16) . . ?
O14 Ru3 O9 91.21(16) . . ?
O7 Ru3 O11 83.82(16) . . ?
O6 Ru3 O11 92.92(15) . . ?
O15 Ru3 O11 91.76(16) . . ?
O14 Ru3 O11 91.54(15) . . ?
O9 Ru3 O11 174.58(14) . . ?
O7 Ru3 Ru2 51.75(11) . . ?
O6 Ru3 Ru2 51.58(10) . . ?
O15 Ru3 Ru2 134.78(11) . . ?
O14 Ru3 Ru2 135.46(11) . . ?
O9 Ru3 Ru2 87.13(11) . . ?
O11 Ru3 Ru2 87.63(10) . . ?
C1 O1 Ru1 120.6(3) . . ?
C1 O1 Ru1 122.3(3) . 2 ?
Ru1 O1 Ru1 76.52(12) . 2 ?
C2 O2 Ru1 119.2(3) . . ?
C2 O3 Ru1 119.4(3) . 2 ?
C12 O4 Ru1 123.9(4) . . ?
C10 O5 Ru1 125.6(4) . . ?
C14 O6 Ru2 123.0(3) . . ?
C14 O6 Ru3 121.8(3) . . ?
Ru2 O6 Ru3 76.38(13) . . ?
C15 O7 Ru3 122.6(4) . . ?
C15 O7 Ru2 123.5(4) . . ?
Ru3 O7 Ru2 76.64(13) . . ?
C16 O8 Ru2 119.5(4) . . ?
C16 O9 Ru3 120.3(3) . . ?
C23 O10 Ru2 120.4(3) . . ?
C23 O11 Ru3 119.6(3) . . ?
C31 O12 Ru2 126.8(4) . . ?
C33 O13 Ru2 123.5(4) . . ?
C38 O14 Ru3 123.3(4) . . ?
C36 O15 Ru3 127.7(4) . . ?
O1 C1 H1A 109.6 . . ?
O1 C1 H1B 109.7 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.1 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 O2 126.6(4) . . ?
O3 C2 C3 116.4(5) . . ?
O2 C2 C3 117.0(4) . . ?
C8 C3 C4 118.2(5) . . ?
C8 C3 C2 120.5(5) . . ?
C4 C3 C2 121.3(5) . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 119.8(7) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C8 121.0(8) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C3 C8 C7 120.4(7) . . ?
C3 C8 H8A 119.7 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C11 126.1(6) . . ?
O5 C10 C9 112.7(7) . . ?
C11 C10 C9 121.2(6) . . ?
C12 C11 C10 124.5(6) . . ?
C12 C11 H11A 117.7 . . ?
C10 C11 H11A 117.8 . . ?
O4 C12 C11 129.1(6) . . ?
O4 C12 C13 112.6(7) . . ?
C11 C12 C13 118.3(7) . . ?
F1 C13 F2' 92(3) . . ?
F1 C13 F2 122.9(18) . . ?
F2' C13 F2 41(3) . . ?
F1 C13 F3 102.2(11) . . ?
F2' C13 F3 124(2) . . ?
F2 C13 F3 88.7(16) . . ?
F1 C13 C12 115.4(11) . . ?
F2' C13 C12 112.7(19) . . ?
F2 C13 C12 112.7(15) . . ?
F3 C13 C12 109.4(10) . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.2 . . ?
H14A C14 H14B 109.5 . . ?
O6 C14 H14C 109.7 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C15 H15A 109.9 . . ?
O7 C15 H15B 109.7 . . ?
H15A C15 H15B 109.5 . . ?
O7 C15 H15C 108.9 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 O8 125.0(5) . . ?
O9 C16 C17 118.1(5) . . ?
O8 C16 C17 116.9(5) . . ?
C18 C17 C22 119.4(7) . . ?
C18 C17 C16 122.0(6) . . ?
C22 C17 C16 118.5(6) . . ?
C19 C18 C17 119.5(9) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.3 . . ?
C20 C19 C18 121.3(10) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.2 . . ?
C21 C20 C19 120.3(9) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 119.9(9) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 120.6 . . ?
C17 C22 C21 119.7(8) . . ?
C17 C22 H22A 120.0 . . ?
C21 C22 H22A 120.3 . . ?
O10 C23 O11 125.5(5) . . ?
O10 C23 C24 118.0(5) . . ?
O11 C23 C24 116.5(5) . . ?
C25 C24 C29 118.4(6) . . ?
C25 C24 C23 121.3(5) . . ?
C29 C24 C23 120.3(6) . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 118.9 . . ?
C27 C26 C25 120.5(8) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C28 119.6(7) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.4 . . ?
C27 C28 C29 120.7(8) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 C24 120.3(7) . . ?
C28 C29 H29A 120.3 . . ?
C24 C29 H29A 119.4 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.7 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C32 C31 124.0(5) . . ?
C33 C32 H32A 118.0 . . ?
C31 C32 H32A 118.0 . . ?
O13 C33 C32 128.1(6) . . ?
O13 C33 C34 111.9(7) . . ?
C32 C33 C34 119.8(6) . . ?
F6' C34 F6 20(4) . . ?
F6' C34 F4 100(2) . . ?
F6 C34 F4 117.8(17) . . ?
F6' C34 F5 112(3) . . ?
F6 C34 F5 99(2) . . ?
F4 C34 F5 98.3(9) . . ?
F6' C34 C33 118.9(17) . . ?
F6 C34 C33 113.3(17) . . ?
F4 C34 C33 115.3(9) . . ?
F5 C34 C33 110.1(8) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.1 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O15 C36 C37 124.8(6) . . ?
O15 C36 C35 115.0(6) . . ?
C37 C36 C35 120.2(6) . . ?
C38 C37 C36 124.8(6) . . ?
C38 C37 H37A 117.5 . . ?
C36 C37 H37A 117.7 . . ?
O14 C38 C37 129.5(6) . . ?
O14 C38 C39 111.6(6) . . ?
C37 C38 C39 118.8(6) . . ?
F7' C39 F7 41.6(15) . . ?
F7' C39 F8 124.2(16) . . ?
F7 C39 F8 86.7(11) . . ?
F7' C39 F9 115.7(17) . . ?
F7 C39 F9 133.7(12) . . ?
F8 C39 F9 82.2(11) . . ?
F7' C39 F9' 73.3(18) . . ?
F7 C39 F9' 108.2(17) . . ?
F8 C39 F9' 121.0(18) . . ?
F9 C39 F9' 45.9(16) . . ?
F7' C39 C38 110.5(13) . . ?
F7 C39 C38 114.8(9) . . ?
F8 C39 C38 109.9(8) . . ?
F9 C39 C38 111.3(10) . . ?
F9' C39 C38 113.5(11) . . ?
O12 C31 C32 126.0(6) . . ?
O12 C31 C30 114.6(6) . . ?
C32 C31 C30 119.4(5) . . ?

_refine_diff_density_max         1.260
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_4_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234307'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Cl2 F12 O10 Ru2'
_chemical_formula_sum            'C18 H16 Cl2 F12 O10 Ru2'
_chemical_formula_weight         893.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 '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                   8.7048(4)
_cell_length_b                   18.4734(8)
_cell_length_c                   8.7051(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.066(2)
_cell_angle_gamma                90
_cell_volume                     1382.36(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      6.118
_cell_measurement_theta_max      54.871

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    7.993
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_T_max  0.189
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17502
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0459
_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       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.937
_diffrn_reflns_theta_max         54.871
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2613
_reflns_number_gt                2434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+2.1536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2613
_refine_ls_number_parameters     228
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.53094(2) 0.56134(2) 0.55078(2) 0.01816(12) Uani 1 1 d . . . . .
O1 O 0.6575(2) 0.47178(10) 0.5906(2) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.6213(2) 0.58256(11) 0.3496(2) 0.0228(4) Uani 1 1 d . . . . .
O3 O 0.5601(2) 0.46968(11) 0.2538(2) 0.0234(4) Uani 1 1 d . . . . .
O4 O 0.4163(2) 0.65696(10) 0.5394(2) 0.0238(4) Uani 1 1 d . . . . .
O5 O 0.7157(2) 0.61045(11) 0.6798(2) 0.0250(4) Uani 1 1 d . . . . .
Cl1 Cl 0.77815(14) 0.48647(6) 0.02696(13) 0.0569(3) Uani 1 1 d . . . . .
C1 C 0.8144(4) 0.46518(17) 0.5507(4) 0.0287(7) Uani 1 1 d . . . . .
H1A H 0.863441 0.511836 0.555225 0.034 Uiso 1 1 d R U . . .
H1B H 0.808561 0.446736 0.446875 0.034 Uiso 1 1 d R U . . .
C2 C 0.9083(4) 0.4152(2) 0.6633(5) 0.0428(9) Uani 1 1 d . . . . .
H2A H 1.011194 0.410522 0.637868 0.064 Uiso 1 1 d R U . . .
H2B H 0.914324 0.434092 0.766758 0.064 Uiso 1 1 d R U . . .
H2C H 0.859044 0.368512 0.657618 0.064 Uiso 1 1 d R U . . .
C3 C 0.6119(3) 0.53354(16) 0.2454(3) 0.0230(6) Uani 1 1 d . . . . .
C4 C 0.6707(4) 0.55534(17) 0.0982(4) 0.0319(7) Uani 1 1 d . . . . .
H4A H 0.583719 0.567657 0.020436 0.038 Uiso 1 1 d R U . . .
H4B H 0.734919 0.597587 0.118376 0.038 Uiso 1 1 d R U . . .
C5 C 0.3486(4) 0.77734(17) 0.5680(4) 0.0312(7) Uani 1 1 d . . . . .
C6 C 0.4659(4) 0.71542(15) 0.6024(3) 0.0246(6) Uani 1 1 d . . . . .
C7 C 0.6095(4) 0.72954(16) 0.6909(4) 0.0306(7) Uani 1 1 d . . . . .
H7A H 0.630758 0.777134 0.733268 0.037 Uiso 1 1 d R U . . .
C8 C 0.7234(4) 0.67604(16) 0.7207(4) 0.0268(6) Uani 1 1 d . . . . .
C9 C 0.8807(4) 0.69599(17) 0.8156(4) 0.0367(8) Uani 1 1 d D . . . .
F1 F 0.2064(3) 0.75603(13) 0.5727(4) 0.0712(9) Uani 1 1 d . . . . .
F2 F 0.3501(4) 0.80275(16) 0.4272(3) 0.0855(11) Uani 1 1 d . . . . .
F3 F 0.3763(3) 0.83153(12) 0.6654(3) 0.0625(7) Uani 1 1 d . . . . .
F4 F 0.8859(17) 0.7635(5) 0.866(2) 0.105(5) Uani 0.58(2) 1 d D . P A 1
F5 F 0.9147(14) 0.6567(5) 0.9401(13) 0.066(3) Uani 0.58(2) 1 d D . P A 1
F6 F 0.9916(11) 0.6866(10) 0.7378(10) 0.100(5) Uani 0.58(2) 1 d D . P A 1
F4' F 0.9211(17) 0.7613(7) 0.793(2) 0.068(5) Uani 0.42(2) 1 d D . P A 2
F5' F 0.877(2) 0.6875(15) 0.9595(15) 0.112(8) Uani 0.42(2) 1 d D . P A 2
F6' F 0.9926(14) 0.6569(8) 0.777(3) 0.109(8) Uani 0.42(2) 1 d D . 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 O1 1.9859(19) 3_666 ?
Ru1 O1 1.9877(19) . ?
Ru1 O4 2.024(2) . ?
Ru1 O5 2.025(2) . ?
Ru1 O2 2.067(2) . ?
Ru1 O3 2.068(2) 3_666 ?
Ru1 Ru1 2.4613(4) 3_666 ?
O1 C1 1.466(4) . ?
O2 C3 1.275(4) . ?
O3 C3 1.269(4) . ?
O4 C6 1.257(4) . ?
O5 C8 1.262(4) . ?
Cl1 C4 1.750(3) . ?
C1 C2 1.493(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.507(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9601 . ?
C5 F1 1.306(4) . ?
C5 F3 1.310(4) . ?
C5 F2 1.314(4) . ?
C5 C6 1.531(4) . ?
C6 C7 1.386(4) . ?
C7 C8 1.395(5) . ?
C7 H7A 0.9601 . ?
C8 C9 1.529(4) . ?
C9 F5' 1.267(13) . ?
C9 F6 1.275(9) . ?
C9 F4' 1.280(11) . ?
C9 F6' 1.298(12) . ?
C9 F5 1.299(9) . ?
C9 F4 1.321(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O1 103.45(7) 3_666 . ?
O1 Ru1 O4 83.44(8) 3_666 . ?
O1 Ru1 O4 172.16(8) . . ?
O1 Ru1 O5 171.09(8) 3_666 . ?
O1 Ru1 O5 84.62(8) . . ?
O4 Ru1 O5 88.77(8) . . ?
O1 Ru1 O2 85.46(8) 3_666 . ?
O1 Ru1 O2 91.78(8) . . ?
O4 Ru1 O2 92.50(8) . . ?
O5 Ru1 O2 90.58(8) . . ?
O1 Ru1 O3 92.18(8) 3_666 3_666 ?
O1 Ru1 O3 84.25(8) . 3_666 ?
O4 Ru1 O3 91.83(8) . 3_666 ?
O5 Ru1 O3 92.39(8) . 3_666 ?
O2 Ru1 O3 174.80(7) . 3_666 ?
O1 Ru1 Ru1 51.76(5) 3_666 3_666 ?
O1 Ru1 Ru1 51.69(5) . 3_666 ?
O4 Ru1 Ru1 135.06(6) . 3_666 ?
O5 Ru1 Ru1 136.17(6) . 3_666 ?
O2 Ru1 Ru1 87.78(6) . 3_666 ?
O3 Ru1 Ru1 87.12(5) 3_666 3_666 ?
C1 O1 Ru1 122.48(18) . 3_666 ?
C1 O1 Ru1 122.65(17) . . ?
Ru1 O1 Ru1 76.55(7) 3_666 . ?
C3 O2 Ru1 118.55(18) . . ?
C3 O3 Ru1 119.40(19) . 3_666 ?
C6 O4 Ru1 126.57(19) . . ?
C8 O5 Ru1 126.07(19) . . ?
O1 C1 C2 109.3(3) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.2 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O2 127.0(3) . . ?
O3 C3 C4 118.0(3) . . ?
O2 C3 C4 115.0(3) . . ?
C3 C4 Cl1 112.3(2) . . ?
C3 C4 H4A 109.1 . . ?
Cl1 C4 H4A 109.2 . . ?
C3 C4 H4B 109.1 . . ?
Cl1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
F1 C5 F3 106.8(3) . . ?
F1 C5 F2 106.6(3) . . ?
F3 C5 F2 107.6(3) . . ?
F1 C5 C6 112.0(3) . . ?
F3 C5 C6 113.3(3) . . ?
F2 C5 C6 110.2(3) . . ?
O4 C6 C7 128.5(3) . . ?
O4 C6 C5 112.6(3) . . ?
C7 C6 C5 118.9(3) . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.3 . . ?
O5 C8 C7 128.6(3) . . ?
O5 C8 C9 112.8(3) . . ?
C7 C8 C9 118.7(3) . . ?
F5' C9 F4' 108.4(9) . . ?
F5' C9 F6' 108.6(9) . . ?
F4' C9 F6' 104.6(8) . . ?
F6 C9 F5 106.0(7) . . ?
F6 C9 F4 108.5(7) . . ?
F5 C9 F4 104.9(7) . . ?
F5' C9 C8 110.2(9) . . ?
F6 C9 C8 111.6(5) . . ?
F4' C9 C8 112.9(7) . . ?
F6' C9 C8 111.8(6) . . ?
F5 C9 C8 112.5(6) . . ?
F4 C9 C8 112.9(6) . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.091



