# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_120709_Ru2(26(CF3)2)2(AcO)2(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1450743'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H28 F12 O10 Ru2'
_chemical_formula_moiety         'C30 H28 F12 O10 Ru2'
_chemical_formula_weight         978.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.172(8)
_cell_length_b                   10.241(8)
_cell_length_c                   18.093(13)
_cell_angle_alpha                98.064(9)
_cell_angle_beta                 92.357(12)
_cell_angle_gamma                112.881(10)
_cell_volume                     1710(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5712
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      31.06
_cell_measurement_temperature    98
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.00
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.932

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      98
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            12483
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6815
_reflns_number_gt                4128
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1264
_refine_ls_number_restraints     440
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6815
_refine_ls_number_parameters     487
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.34
_refine_diff_density_min         -2.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.06206(6) 0.57001(5) 0.95956(3) 0.01001(15) Uani 1 1 d . U . . .
Ru2 Ru 0.56898(6) 0.57176(5) 0.55244(3) 0.01149(15) Uani 1 1 d . U . . .
F1 F 0.7173(4) 0.6986(4) 1.01986(19) 0.0221(9) Uani 1 1 d . U . . .
F2 F 0.7681(4) 0.8013(4) 0.9226(2) 0.0254(9) Uani 1 1 d . U . . .
F3 F 0.5829(4) 0.7957(4) 0.9769(2) 0.0287(9) Uani 1 1 d . U . . .
F4 F 0.7093(4) 0.2594(4) 0.8055(2) 0.0288(10) Uani 1 1 d . U . . .
F5 F 0.4895(4) 0.1128(4) 0.7734(2) 0.0272(10) Uani 1 1 d . U . . .
F6 F 0.5792(4) 0.1536(4) 0.8874(2) 0.0249(9) Uani 1 1 d . U . . .
F7 F 0.2840(5) 0.8098(4) 0.6343(2) 0.0297(10) Uani 1 1 d . U . . .
F8 F 0.0968(5) 0.8078(4) 0.5743(2) 0.0341(10) Uani 1 1 d . U . . .
F9 F 0.2284(4) 0.7121(4) 0.5173(2) 0.0277(9) Uani 1 1 d . U . . .
F10 F 0.0479(5) 0.1485(4) 0.6779(2) 0.0382(11) Uani 1 1 d . U . . .
F11 F 0.0483(5) 0.1343(4) 0.5582(2) 0.0396(11) Uani 1 1 d . U . . .
F12 F 0.2391(4) 0.2655(4) 0.6309(2) 0.0278(9) Uani 1 1 d . U . . .
O1 O 0.8723(5) 0.5579(4) 0.9064(2) 0.0125(8) Uani 1 1 d . U . . .
O2 O 0.7506(5) 0.4173(4) 0.9864(2) 0.0118(8) Uani 1 1 d . U . . .
O3 O 1.0453(5) 0.3874(4) 0.8869(2) 0.0147(9) Uani 1 1 d . U . . .
O4 O 0.9250(5) 0.2497(4) 0.9678(2) 0.0150(9) Uani 1 1 d . U . . .
O5 O 1.2077(5) 0.7137(4) 0.8815(2) 0.0183(8) Uani 1 1 d . U . . .
O6 O 0.3866(5) 0.5638(4) 0.6022(2) 0.0155(9) Uani 1 1 d . U . . .
O7 O 0.2501(5) 0.4176(4) 0.4983(2) 0.0150(9) Uani 1 1 d . U . . .
O8 O 0.5579(5) 0.3909(4) 0.5949(2) 0.0148(9) Uani 1 1 d . U . . .
O9 O 0.4232(5) 0.2489(4) 0.4899(2) 0.0162(9) Uani 1 1 d . U . . .
O10 O 0.7154(5) 0.7092(4) 0.6624(2) 0.0160(8) Uani 1 1 d . U . . .
C1 C 0.7584(7) 0.4809(6) 0.9313(3) 0.0123(8) Uani 1 1 d . U . . .
C2 C 0.6164(7) 0.4659(6) 0.8925(3) 0.0135(8) Uani 1 1 d . U . . .
C3 C 0.5299(7) 0.3396(7) 0.8435(3) 0.0159(8) Uani 1 1 d . U . . .
C4 C 0.3985(7) 0.3260(7) 0.8088(3) 0.0173(10) Uani 1 1 d . U . . .
H4 H 0.3416 0.2409 0.7747 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3508(8) 0.4354(7) 0.8238(3) 0.0177(10) Uani 1 1 d . U . . .
H5 H 0.2610 0.4251 0.8007 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4361(7) 0.5619(7) 0.8736(3) 0.0160(9) Uani 1 1 d . U . . .
H6 H 0.4032 0.6368 0.8850 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5664(7) 0.5770(6) 0.9057(3) 0.0148(8) Uani 1 1 d . U . . .
C8 C 0.6586(8) 0.7179(7) 0.9557(4) 0.0176(9) Uani 1 1 d . U . . .
C9 C 0.5773(8) 0.2170(7) 0.8278(4) 0.0200(10) Uani 1 1 d . U . . .
C10 C 0.9794(7) 0.2665(7) 0.9068(3) 0.0153(9) Uani 1 1 d . U . . .
C11 C 0.9691(7) 0.1333(6) 0.8543(3) 0.0185(14) Uani 1 1 d . U . . .
H9A H 1.0152 0.1611 0.8092 0.022 Uiso 1 1 calc R U . . .
H9B H 1.0174 0.0831 0.8796 0.022 Uiso 1 1 calc R U . . .
H9C H 0.8679 0.0694 0.8401 0.022 Uiso 1 1 calc R U . . .
C12 C 1.1438(8) 0.7072(7) 0.8076(4) 0.0217(10) Uani 1 1 d . U . . .
H10A H 1.0566 0.6174 0.7931 0.026 Uiso 1 1 calc R U . . .
H10B H 1.2125 0.7108 0.7700 0.026 Uiso 1 1 calc R U . . .
C13 C 1.1058(8) 0.8384(7) 0.8130(4) 0.0249(11) Uani 1 1 d . U . . .
H11A H 1.0013 0.8098 0.8145 0.030 Uiso 1 1 calc R U . . .
H11B H 1.1358 0.8882 0.7697 0.030 Uiso 1 1 calc R U . . .
C14 C 1.1896(8) 0.9363(7) 0.8871(4) 0.0225(11) Uani 1 1 d . U . . .
H12A H 1.2461 1.0354 0.8788 0.027 Uiso 1 1 calc R U . . .
H12B H 1.1235 0.9394 0.9254 0.027 Uiso 1 1 calc R U . . .
C15 C 1.2867(8) 0.8664(7) 0.9111(4) 0.0205(10) Uani 1 1 d . U . . .
H13A H 1.3795 0.9046 0.8896 0.025 Uiso 1 1 calc R U . . .
H13B H 1.3052 0.8829 0.9664 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2680(8) 0.4873(7) 0.5642(3) 0.0161(8) Uani 1 1 d . U . . .
C17 C 0.1331(8) 0.4755(7) 0.6003(3) 0.0189(9) Uani 1 1 d . U . . .
C18 C 0.0851(8) 0.5881(7) 0.6063(4) 0.0205(9) Uani 1 1 d . U . . .
C19 C -0.0414(8) 0.5724(7) 0.6357(3) 0.0223(10) Uani 1 1 d . U . . .
H12 H -0.0736 0.6483 0.6389 0.027 Uiso 1 1 calc R U . . .
C20 C -0.1226(8) 0.4460(7) 0.6607(4) 0.0247(11) Uani 1 1 d . U . . .
H22 H -0.2112 0.4349 0.6798 0.030 Uiso 1 1 calc R U . . .
C21 C -0.0753(8) 0.3364(7) 0.6578(4) 0.0237(10) Uani 1 1 d . U . . .
H17 H -0.1295 0.2513 0.6765 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0505(8) 0.3506(7) 0.6277(4) 0.0219(9) Uani 1 1 d . U . . .
C23 C 0.0954(9) 0.2245(8) 0.6223(4) 0.0263(10) Uani 1 1 d . U . . .
C24 C 0.1730(8) 0.7285(7) 0.5832(4) 0.0235(10) Uani 1 1 d . U . . .
C25 C 0.4886(8) 0.2666(6) 0.5544(3) 0.0163(9) Uani 1 1 d . U . . .
C26 C 0.4847(8) 0.1375(6) 0.5854(3) 0.0223(14) Uani 1 1 d . U . . .
H20A H 0.5394 0.1681 0.6350 0.027 Uiso 1 1 calc R U . . .
H20B H 0.3850 0.0750 0.5897 0.027 Uiso 1 1 calc R U . . .
H20C H 0.5271 0.0847 0.5517 0.027 Uiso 1 1 calc R U . . .
C27 C 0.7764(7) 0.8626(6) 0.6636(4) 0.0174(10) Uani 1 1 d . U . . .
H21A H 0.7983 0.8851 0.6129 0.021 Uiso 1 1 calc R U . . .
H21B H 0.8654 0.9102 0.6986 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6590(7) 0.9101(7) 0.6908(3) 0.0191(10) Uani 1 1 d . U . . .
H32A H 0.5875 0.8972 0.6486 0.023 Uiso 1 1 calc R U . . .
H32B H 0.7002 1.0121 0.7155 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5908(8) 0.8090(7) 0.7475(4) 0.0200(10) Uani 1 1 d . U . . .
H31A H 0.6209 0.8608 0.7998 0.024 Uiso 1 1 calc R U . . .
H31B H 0.4847 0.7680 0.7387 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6492(7) 0.6901(7) 0.7316(3) 0.0180(10) Uani 1 1 d . U . . .
H15A H 0.7206 0.6998 0.7732 0.022 Uiso 1 1 calc R U . . .
H15B H 0.5701 0.5936 0.7262 0.022 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.055(4) 2_767 ?
Ru1 O4 2.066(4) 2_767 ?
Ru1 O1 2.072(4) . ?
Ru1 O3 2.073(4) . ?
Ru1 Ru1 2.2636(14) 2_767 ?
Ru1 O5 2.327(5) . ?
Ru2 O7 2.062(5) 2_666 ?
Ru2 O9 2.063(4) 2_666 ?
Ru2 O8 2.068(4) . ?
Ru2 O6 2.074(5) . ?
Ru2 Ru2 2.2637(15) 2_666 ?
Ru2 O10 2.345(4) . ?
F1 C8 1.357(7) . ?
F2 C8 1.337(8) . ?
F3 C8 1.337(7) . ?
F4 C9 1.341(8) . ?
F5 C9 1.341(7) . ?
F6 C9 1.337(7) . ?
F7 C24 1.338(8) . ?
F8 C24 1.342(7) . ?
F9 C24 1.357(8) . ?
F10 C23 1.348(7) . ?
F11 C23 1.318(8) . ?
F12 C23 1.350(8) . ?
O1 C1 1.265(7) . ?
O2 C1 1.254(7) . ?
O2 Ru1 2.055(4) 2_767 ?
O3 C10 1.269(7) . ?
O4 C10 1.259(7) . ?
O4 Ru1 2.066(4) 2_767 ?
O5 C12 1.443(7) . ?
O5 C15 1.459(7) . ?
O6 C16 1.260(8) . ?
O7 C16 1.268(7) . ?
O7 Ru2 2.062(5) 2_666 ?
O8 C25 1.285(7) . ?
O9 C25 1.274(7) . ?
O9 Ru2 2.062(4) 2_666 ?
O10 C27 1.444(7) . ?
O10 C30 1.447(7) . ?
C1 C2 1.522(9) . ?
C2 C3 1.402(8) . ?
C2 C7 1.412(8) . ?
C3 C4 1.400(9) . ?
C3 C9 1.506(8) . ?
C4 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.513(9) . ?
C10 C11 1.513(8) . ?
C11 H9A 0.9800 . ?
C11 H9B 0.9800 . ?
C11 H9C 0.9800 . ?
C12 C13 1.527(8) . ?
C12 H10A 0.9900 . ?
C12 H10B 0.9900 . ?
C13 C14 1.548(9) . ?
C13 H11A 0.9900 . ?
C13 H11B 0.9900 . ?
C14 C15 1.509(8) . ?
C14 H12A 0.9900 . ?
C14 H12B 0.9900 . ?
C15 H13A 0.9900 . ?
C15 H13B 0.9900 . ?
C16 C17 1.513(9) . ?
C17 C22 1.402(9) . ?
C17 C18 1.410(9) . ?
C18 C19 1.372(9) . ?
C18 C24 1.497(9) . ?
C19 C20 1.387(9) . ?
C19 H12 0.9500 . ?
C20 C21 1.378(9) . ?
C20 H22 0.9500 . ?
C21 C22 1.375(9) . ?
C21 H17 0.9500 . ?
C22 C23 1.520(9) . ?
C25 C26 1.493(8) . ?
C26 H20A 0.9800 . ?
C26 H20B 0.9800 . ?
C26 H20C 0.9800 . ?
C27 C28 1.529(9) . ?
C27 H21A 0.9900 . ?
C27 H21B 0.9900 . ?
C28 C29 1.551(8) . ?
C28 H32A 0.9900 . ?
C28 H32B 0.9900 . ?
C29 C30 1.549(8) . ?
C29 H31A 0.9900 . ?
C29 H31B 0.9900 . ?
C30 H15A 0.9900 . ?
C30 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 O4 89.80(17) 2_767 2_767 ?
O2 Ru1 O1 179.26(16) 2_767 . ?
O4 Ru1 O1 89.64(17) 2_767 . ?
O2 Ru1 O3 90.92(16) 2_767 . ?
O4 Ru1 O3 179.00(18) 2_767 . ?
O1 Ru1 O3 89.64(17) . . ?
O2 Ru1 Ru1 89.14(13) 2_767 2_767 ?
O4 Ru1 Ru1 89.57(13) 2_767 2_767 ?
O1 Ru1 Ru1 90.38(13) . 2_767 ?
O3 Ru1 Ru1 89.75(13) . 2_767 ?
O2 Ru1 O5 85.89(17) 2_767 . ?
O4 Ru1 O5 90.72(17) 2_767 . ?
O1 Ru1 O5 94.60(16) . . ?
O3 Ru1 O5 90.02(16) . . ?
Ru1 Ru1 O5 175.02(12) 2_767 . ?
O7 Ru2 O9 89.45(17) 2_666 2_666 ?
O7 Ru2 O8 91.29(17) 2_666 . ?
O9 Ru2 O8 179.16(18) 2_666 . ?
O7 Ru2 O6 178.90(15) 2_666 . ?
O9 Ru2 O6 89.48(17) 2_666 . ?
O8 Ru2 O6 89.78(17) . . ?
O7 Ru2 Ru2 89.51(13) 2_666 2_666 ?
O9 Ru2 Ru2 90.20(12) 2_666 2_666 ?
O8 Ru2 Ru2 89.40(12) . 2_666 ?
O6 Ru2 Ru2 90.23(13) . 2_666 ?
O7 Ru2 O10 89.36(17) 2_666 . ?
O9 Ru2 O10 92.95(16) 2_666 . ?
O8 Ru2 O10 87.46(16) . . ?
O6 Ru2 O10 90.96(17) . . ?
Ru2 Ru2 O10 176.64(11) 2_666 . ?
C1 O1 Ru1 115.9(4) . . ?
C1 O2 Ru1 118.3(4) . 2_767 ?
C10 O3 Ru1 117.6(4) . . ?
C10 O4 Ru1 118.4(4) . 2_767 ?
C12 O5 C15 105.7(5) . . ?
C12 O5 Ru1 117.4(4) . . ?
C15 O5 Ru1 117.9(4) . . ?
C16 O6 Ru2 116.4(4) . . ?
C16 O7 Ru2 117.5(4) . 2_666 ?
C25 O8 Ru2 118.8(4) . . ?
C25 O9 Ru2 118.5(4) . 2_666 ?
C27 O10 C30 105.2(5) . . ?
C27 O10 Ru2 115.1(3) . . ?
C30 O10 Ru2 115.9(4) . . ?
O2 C1 O1 126.2(6) . . ?
O2 C1 C2 116.2(6) . . ?
O1 C1 C2 117.6(5) . . ?
C3 C2 C7 118.0(6) . . ?
C3 C2 C1 120.7(5) . . ?
C7 C2 C1 121.3(6) . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 C9 119.5(6) . . ?
C2 C3 C9 120.2(6) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 121.7(6) . . ?
C6 C7 C8 118.3(6) . . ?
C2 C7 C8 120.0(6) . . ?
F2 C8 F3 106.6(5) . . ?
F2 C8 F1 106.2(6) . . ?
F3 C8 F1 106.2(5) . . ?
F2 C8 C7 113.1(5) . . ?
F3 C8 C7 111.7(6) . . ?
F1 C8 C7 112.5(5) . . ?
F6 C9 F4 106.8(6) . . ?
F6 C9 F5 105.9(5) . . ?
F4 C9 F5 106.7(5) . . ?
F6 C9 C3 113.2(6) . . ?
F4 C9 C3 112.1(5) . . ?
F5 C9 C3 111.6(6) . . ?
O4 C10 O3 124.6(6) . . ?
O4 C10 C11 117.7(5) . . ?
O3 C10 C11 117.7(5) . . ?
C10 C11 H9A 109.5 . . ?
C10 C11 H9B 109.5 . . ?
H9A C11 H9B 109.5 . . ?
C10 C11 H9C 109.5 . . ?
H9A C11 H9C 109.5 . . ?
H9B C11 H9C 109.5 . . ?
O5 C12 C13 105.6(5) . . ?
O5 C12 H10A 110.6 . . ?
C13 C12 H10A 110.6 . . ?
O5 C12 H10B 110.6 . . ?
C13 C12 H10B 110.6 . . ?
H10A C12 H10B 108.7 . . ?
C12 C13 C14 104.9(5) . . ?
C12 C13 H11A 110.8 . . ?
C14 C13 H11A 110.8 . . ?
C12 C13 H11B 110.8 . . ?
C14 C13 H11B 110.8 . . ?
H11A C13 H11B 108.9 . . ?
C15 C14 C13 103.9(5) . . ?
C15 C14 H12A 111.0 . . ?
C13 C14 H12A 111.0 . . ?
C15 C14 H12B 111.0 . . ?
C13 C14 H12B 111.0 . . ?
H12A C14 H12B 109.0 . . ?
O5 C15 C14 104.4(5) . . ?
O5 C15 H13A 110.9 . . ?
C14 C15 H13A 110.9 . . ?
O5 C15 H13B 110.9 . . ?
C14 C15 H13B 110.9 . . ?
H13A C15 H13B 108.9 . . ?
O6 C16 O7 126.3(7) . . ?
O6 C16 C17 117.5(6) . . ?
O7 C16 C17 116.2(6) . . ?
C22 C17 C18 117.8(7) . . ?
C22 C17 C16 120.8(6) . . ?
C18 C17 C16 121.4(6) . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 C24 118.7(6) . . ?
C17 C18 C24 120.8(7) . . ?
C18 C19 C20 120.3(7) . . ?
C18 C19 H12 119.9 . . ?
C20 C19 H12 119.9 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H22 119.8 . . ?
C19 C20 H22 119.8 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H17 120.1 . . ?
C20 C21 H17 120.1 . . ?
C21 C22 C17 121.3(7) . . ?
C21 C22 C23 118.1(6) . . ?
C17 C22 C23 120.6(7) . . ?
F11 C23 F10 107.5(6) . . ?
F11 C23 F12 106.5(6) . . ?
F10 C23 F12 104.5(5) . . ?
F11 C23 C22 113.8(6) . . ?
F10 C23 C22 110.9(6) . . ?
F12 C23 C22 113.1(6) . . ?
F7 C24 F8 106.2(5) . . ?
F7 C24 F9 106.7(6) . . ?
F8 C24 F9 106.4(5) . . ?
F7 C24 C18 111.8(5) . . ?
F8 C24 C18 112.4(6) . . ?
F9 C24 C18 112.9(6) . . ?
O9 C25 O8 123.1(5) . . ?
O9 C25 C26 119.0(5) . . ?
O8 C25 C26 118.0(5) . . ?
C25 C26 H20A 109.5 . . ?
C25 C26 H20B 109.5 . . ?
H20A C26 H20B 109.5 . . ?
C25 C26 H20C 109.5 . . ?
H20A C26 H20C 109.5 . . ?
H20B C26 H20C 109.5 . . ?
O10 C27 C28 103.7(5) . . ?
O10 C27 H21A 111.0 . . ?
C28 C27 H21A 111.0 . . ?
O10 C27 H21B 111.0 . . ?
C28 C27 H21B 111.0 . . ?
H21A C27 H21B 109.0 . . ?
C27 C28 C29 103.3(5) . . ?
C27 C28 H32A 111.1 . . ?
C29 C28 H32A 111.1 . . ?
C27 C28 H32B 111.1 . . ?
C29 C28 H32B 111.1 . . ?
H32A C28 H32B 109.1 . . ?
C30 C29 C28 103.6(5) . . ?
C30 C29 H31A 111.0 . . ?
C28 C29 H31A 111.0 . . ?
C30 C29 H31B 111.0 . . ?
C28 C29 H31B 111.0 . . ?
H31A C29 H31B 109.0 . . ?
O10 C30 C29 106.3(5) . . ?
O10 C30 H15A 110.5 . . ?
C29 C30 H15A 110.5 . . ?
O10 C30 H15B 110.5 . . ?
C29 C30 H15B 110.5 . . ?
H15A C30 H15B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O2 C1 O1 -2.6(8) 2_767 . . . ?
Ru1 O2 C1 C2 179.0(4) 2_767 . . . ?
Ru1 O1 C1 O2 3.2(8) . . . . ?
Ru1 O1 C1 C2 -178.4(4) . . . . ?
O2 C1 C2 C3 -77.4(8) . . . . ?
O1 C1 C2 C3 104.0(7) . . . . ?
O2 C1 C2 C7 101.3(7) . . . . ?
O1 C1 C2 C7 -77.3(8) . . . . ?
C7 C2 C3 C4 0.4(9) . . . . ?
C1 C2 C3 C4 179.1(6) . . . . ?
C7 C2 C3 C9 -179.4(6) . . . . ?
C1 C2 C3 C9 -0.7(9) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C9 C3 C4 C5 178.2(6) . . . . ?
C3 C4 C5 C6 0.8(10) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C5 C6 C7 C2 -2.4(9) . . . . ?
C5 C6 C7 C8 176.7(6) . . . . ?
C3 C2 C7 C6 1.7(9) . . . . ?
C1 C2 C7 C6 -177.1(6) . . . . ?
C3 C2 C7 C8 -177.5(6) . . . . ?
C1 C2 C7 C8 3.7(9) . . . . ?
C6 C7 C8 F2 -104.2(7) . . . . ?
C2 C7 C8 F2 75.0(7) . . . . ?
C6 C7 C8 F3 16.2(8) . . . . ?
C2 C7 C8 F3 -164.7(6) . . . . ?
C6 C7 C8 F1 135.5(6) . . . . ?
C2 C7 C8 F1 -45.3(8) . . . . ?
C4 C3 C9 F6 -112.0(7) . . . . ?
C2 C3 C9 F6 67.8(8) . . . . ?
C4 C3 C9 F4 127.1(6) . . . . ?
C2 C3 C9 F4 -53.1(8) . . . . ?
C4 C3 C9 F5 7.4(9) . . . . ?
C2 C3 C9 F5 -172.8(5) . . . . ?
Ru1 O4 C10 O3 1.7(9) 2_767 . . . ?
Ru1 O4 C10 C11 180.0(4) 2_767 . . . ?
Ru1 O3 C10 O4 -0.9(9) . . . . ?
Ru1 O3 C10 C11 -179.1(4) . . . . ?
C15 O5 C12 C13 -34.5(7) . . . . ?
Ru1 O5 C12 C13 99.3(5) . . . . ?
O5 C12 C13 C14 14.9(7) . . . . ?
C12 C13 C14 C15 9.2(7) . . . . ?
C12 O5 C15 C14 40.8(7) . . . . ?
Ru1 O5 C15 C14 -92.8(5) . . . . ?
C13 C14 C15 O5 -29.9(7) . . . . ?
Ru2 O6 C16 O7 -1.6(8) . . . . ?
Ru2 O6 C16 C17 177.9(4) . . . . ?
Ru2 O7 C16 O6 0.4(8) 2_666 . . . ?
Ru2 O7 C16 C17 -179.1(4) 2_666 . . . ?
O6 C16 C17 C22 -104.4(7) . . . . ?
O7 C16 C17 C22 75.2(8) . . . . ?
O6 C16 C17 C18 76.7(8) . . . . ?
O7 C16 C17 C18 -103.8(7) . . . . ?
C22 C17 C18 C19 -2.4(10) . . . . ?
C16 C17 C18 C19 176.6(6) . . . . ?
C22 C17 C18 C24 175.7(6) . . . . ?
C16 C17 C18 C24 -5.3(9) . . . . ?
C17 C18 C19 C20 0.9(10) . . . . ?
C24 C18 C19 C20 -177.3(6) . . . . ?
C18 C19 C20 C21 1.5(10) . . . . ?
C19 C20 C21 C22 -2.2(10) . . . . ?
C20 C21 C22 C17 0.6(10) . . . . ?
C20 C21 C22 C23 -177.2(6) . . . . ?
C18 C17 C22 C21 1.7(10) . . . . ?
C16 C17 C22 C21 -177.3(6) . . . . ?
C18 C17 C22 C23 179.4(6) . . . . ?
C16 C17 C22 C23 0.5(9) . . . . ?
C21 C22 C23 F11 91.1(8) . . . . ?
C17 C22 C23 F11 -86.7(8) . . . . ?
C21 C22 C23 F10 -30.2(9) . . . . ?
C17 C22 C23 F10 152.0(6) . . . . ?
C21 C22 C23 F12 -147.2(6) . . . . ?
C17 C22 C23 F12 35.0(9) . . . . ?
C19 C18 C24 F7 101.4(7) . . . . ?
C17 C18 C24 F7 -76.7(8) . . . . ?
C19 C18 C24 F8 -18.0(9) . . . . ?
C17 C18 C24 F8 163.9(6) . . . . ?
C19 C18 C24 F9 -138.3(6) . . . . ?
C17 C18 C24 F9 43.6(9) . . . . ?
Ru2 O9 C25 O8 0.9(9) 2_666 . . . ?
Ru2 O9 C25 C26 -179.5(5) 2_666 . . . ?
Ru2 O8 C25 O9 -1.7(9) . . . . ?
Ru2 O8 C25 C26 178.6(4) . . . . ?
C30 O10 C27 C28 -43.7(6) . . . . ?
Ru2 O10 C27 C28 85.1(5) . . . . ?
O10 C27 C28 C29 35.1(6) . . . . ?
C27 C28 C29 C30 -14.1(6) . . . . ?
C27 O10 C30 C29 34.4(6) . . . . ?
Ru2 O10 C30 C29 -93.9(5) . . . . ?
C28 C29 C30 O10 -11.4(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Ru2(Pro)2(THF)2(2.6-CF3)2
_database_code_depnum_ccdc_archive 'CCDC 1450744'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H40 F12 O11 Ru2'
_chemical_formula_moiety         'C36 H40 F12 O11 Ru2'
_chemical_formula_weight         1078.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   22.369(7)
_cell_length_b                   8.967(2)
_cell_length_c                   24.188(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 124.523(8)
_cell_angle_gamma                90.0000
_cell_volume                     3997(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7775
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      27.57
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160.00
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  0.917

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            19166
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.456
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4527
_reflns_number_gt                3675
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1054
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4527
_refine_ls_number_parameters     276
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0568P)²+3.6558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.58
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.477856(12) 0.88195(3) 0.489591(12) 0.01442(11) Uani 1 1 d . . .
F1 F 0.60835(12) 0.8849(2) 0.69823(11) 0.0318(5) Uani 1 1 d . . .
F2 F 0.60977(13) 0.6469(3) 0.68962(12) 0.0375(6) Uani 1 1 d . . .
F3 F 0.67644(13) 0.7514(3) 0.78583(11) 0.0417(6) Uani 1 1 d . . .
F4 F 0.68907(12) 0.8713(3) 0.53075(10) 0.0329(5) Uani 1 1 d . . .
F5 F 0.80361(13) 0.8477(3) 0.57899(12) 0.0423(6) Uani 1 1 d . . .
F6 F 0.76056(15) 1.0529(3) 0.58817(12) 0.0427(6) Uani 1 1 d . . .
O1 O 0.57926(12) 0.8073(3) 0.56706(11) 0.0186(5) Uani 1 1 d . . .
O2 O 0.62386(12) 1.0404(3) 0.58883(11) 0.0185(5) Uani 1 1 d . . .
O3 O 0.50577(13) 0.8544(3) 0.42193(12) 0.0206(5) Uani 1 1 d . . .
O4 O 0.55064(13) 1.0869(3) 0.44374(12) 0.0209(5) Uani 1 1 d . . .
O5 O 0.44468(14) 0.6333(3) 0.48227(12) 0.0240(5) Uani 1 1 d . . .
O6 O 0.5000 0.6345(4) 0.2500 0.0294(8) Uani 1 2 d S . .
C1 C 0.53672(18) 0.9627(4) 0.41367(16) 0.0215(7) Uani 1 1 d . . .
C2 C 0.5554(2) 0.9452(5) 0.3631(2) 0.0365(9) Uani 1 1 d . . .
H2A H 0.5624 0.8378 0.3590 0.044 Uiso 1 1 calc R . .
H2B H 0.5135 0.9794 0.3189 0.044 Uiso 1 1 calc R . .
C3 C 0.6219(2) 1.0281(5) 0.3788(2) 0.0373(10) Uani 1 1 d . . .
H3A H 0.6265 1.0187 0.3410 0.045 Uiso 1 1 calc R . .
H3B H 0.6650 0.9858 0.4192 0.045 Uiso 1 1 calc R . .
H3C H 0.6174 1.1336 0.3865 0.045 Uiso 1 1 calc R . .
C4 C 0.62899(18) 0.9009(4) 0.59873(16) 0.0167(6) Uani 1 1 d . . .
C5 C 0.70227(16) 0.8416(4) 0.65409(15) 0.0170(6) Uani 1 1 d . . .
C6 C 0.71322(18) 0.7772(4) 0.71252(16) 0.0193(7) Uani 1 1 d . . .
C7 C 0.6519(2) 0.7648(4) 0.72092(17) 0.0264(8) Uani 1 1 d . . .
C8 C 0.78047(19) 0.7210(4) 0.76250(16) 0.0251(8) Uani 1 1 d . . .
H8 H 0.7868 0.6765 0.8011 0.030 Uiso 1 1 calc R . .
C9 C 0.83852(19) 0.7288(4) 0.75686(17) 0.0271(8) Uani 1 1 d . . .
H9 H 0.8848 0.6929 0.7921 0.032 Uiso 1 1 calc R . .
C10 C 0.82883(19) 0.7894(4) 0.69960(18) 0.0251(8) Uani 1 1 d . . .
H10 H 0.8682 0.7931 0.6950 0.030 Uiso 1 1 calc R . .
C11 C 0.76155(18) 0.8445(4) 0.64919(17) 0.0205(7) Uani 1 1 d . . .
C12 C 0.7532(2) 0.9045(4) 0.58662(19) 0.0271(8) Uani 1 1 d . . .
C13 C 0.4329(2) 0.5674(4) 0.52961(19) 0.0313(9) Uani 1 1 d . . .
H13A H 0.4520 0.6326 0.5693 0.038 Uiso 1 1 calc R . .
H13B H 0.4568 0.4688 0.5447 0.038 Uiso 1 1 calc R . .
C14 C 0.3511(3) 0.5517(8) 0.4914(3) 0.0657(16) Uani 1 1 d . . .
H14A H 0.3381 0.4518 0.4990 0.079 Uiso 1 1 calc R . .
H14B H 0.3312 0.6281 0.5063 0.079 Uiso 1 1 calc R . .
C15 C 0.3213(2) 0.5726(6) 0.4184(2) 0.0480(12) Uani 1 1 d . . .
H15A H 0.2950 0.6685 0.4014 0.058 Uiso 1 1 calc R . .
H15B H 0.2882 0.4901 0.3909 0.058 Uiso 1 1 calc R . .
C16 C 0.3884(2) 0.5720(4) 0.41792(18) 0.0299(8) Uani 1 1 d . . .
H16A H 0.4008 0.4693 0.4127 0.036 Uiso 1 1 calc R . .
H16B H 0.3813 0.6344 0.3809 0.036 Uiso 1 1 calc R . .
C17 C 0.5240(3) 0.3857(5) 0.2884(3) 0.0469(12) Uani 1 1 d . . .
H17A H 0.5080 0.3094 0.3070 0.056 Uiso 1 1 calc R . .
H17B H 0.5756 0.3680 0.3059 0.056 Uiso 1 1 calc R . .
C18 C 0.5125(2) 0.5416(5) 0.3044(2) 0.0370(9) Uani 1 1 d . . .
H18A H 0.4701 0.5444 0.3073 0.044 Uiso 1 1 calc R . .
H18B H 0.5559 0.5759 0.3476 0.044 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O4 2.061(2) 5_676 ?
Ru1 O1 2.070(2) . ?
Ru1 O3 2.071(2) . ?
Ru1 O2 2.090(2) 5_676 ?
Ru1 Ru1 2.2697(7) 5_676 ?
Ru1 O5 2.324(2) . ?
F1 C7 1.344(4) . ?
F2 C7 1.330(4) . ?
F3 C7 1.343(4) . ?
F4 C12 1.332(4) . ?
F5 C12 1.342(4) . ?
F6 C12 1.339(5) . ?
O1 C4 1.250(4) . ?
O2 C4 1.266(4) . ?
O2 Ru1 2.090(2) 5_676 ?
O3 C1 1.272(4) . ?
O4 C1 1.269(4) . ?
O4 Ru1 2.061(2) 5_676 ?
O5 C13 1.440(4) . ?
O5 C16 1.445(4) . ?
O6 C18 1.444(5) 2_655 ?
O6 C18 1.444(5) . ?
C1 C2 1.507(5) . ?
C2 C3 1.506(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.508(4) . ?
C5 C11 1.397(5) . ?
C5 C6 1.414(4) . ?
C6 C8 1.385(5) . ?
C6 C7 1.499(5) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.515(5) . ?
C13 C14 1.518(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.507(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.511(6) . ?
C17 C17 1.531(10) 2_655 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ru1 O1 90.09(10) 5_676 . ?
O4 Ru1 O3 178.97(9) 5_676 . ?
O1 Ru1 O3 90.60(10) . . ?
O4 Ru1 O2 90.27(10) 5_676 5_676 ?
O1 Ru1 O2 179.26(9) . 5_676 ?
O3 Ru1 O2 89.04(10) . 5_676 ?
O4 Ru1 Ru1 89.41(7) 5_676 5_676 ?
O1 Ru1 Ru1 89.10(7) . 5_676 ?
O3 Ru1 Ru1 89.84(7) . 5_676 ?
O2 Ru1 Ru1 90.25(7) 5_676 5_676 ?
O4 Ru1 O5 87.86(9) 5_676 . ?
O1 Ru1 O5 84.12(9) . . ?
O3 Ru1 O5 92.97(9) . . ?
O2 Ru1 O5 96.55(9) 5_676 . ?
Ru1 Ru1 O5 172.68(6) 5_676 . ?
C4 O1 Ru1 118.4(2) . . ?
C4 O2 Ru1 115.9(2) . 5_676 ?
C1 O3 Ru1 117.9(2) . . ?
C1 O4 Ru1 118.9(2) . 5_676 ?
C13 O5 C16 105.1(3) . . ?
C13 O5 Ru1 121.9(2) . . ?
C16 O5 Ru1 119.5(2) . . ?
C18 O6 C18 109.5(4) 2_655 . ?
O4 C1 O3 123.9(3) . . ?
O4 C1 C2 117.7(3) . . ?
O3 C1 C2 118.3(3) . . ?
C3 C2 C1 115.6(3) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 O2 126.4(3) . . ?
O1 C4 C5 116.7(3) . . ?
O2 C4 C5 116.9(3) . . ?
C11 C5 C6 117.2(3) . . ?
C11 C5 C4 121.6(3) . . ?
C6 C5 C4 121.1(3) . . ?
C8 C6 C5 120.6(3) . . ?
C8 C6 C7 118.6(3) . . ?
C5 C6 C7 120.8(3) . . ?
F2 C7 F3 106.4(3) . . ?
F2 C7 F1 106.7(3) . . ?
F3 C7 F1 105.7(3) . . ?
F2 C7 C6 112.9(3) . . ?
F3 C7 C6 111.5(3) . . ?
F1 C7 C6 113.1(3) . . ?
C9 C8 C6 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C6 C8 H8 119.6 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C5 121.9(3) . . ?
C10 C11 C12 117.6(3) . . ?
C5 C11 C12 120.4(3) . . ?
F4 C12 F6 107.2(3) . . ?
F4 C12 F5 106.3(3) . . ?
F6 C12 F5 106.3(3) . . ?
F4 C12 C11 112.7(3) . . ?
F6 C12 C11 112.4(3) . . ?
F5 C12 C11 111.4(3) . . ?
O5 C13 C14 104.8(3) . . ?
O5 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
O5 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C15 C14 C13 106.3(4) . . ?
C15 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 C16 103.2(4) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
O5 C16 C15 104.7(3) . . ?
O5 C16 H16A 110.8 . . ?
C15 C16 H16A 110.8 . . ?
O5 C16 H16B 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 C17 101.9(3) . 2_655 ?
C18 C17 H17A 111.4 . . ?
C17 C17 H17A 111.4 2_655 . ?
C18 C17 H17B 111.4 . . ?
C17 C17 H17B 111.4 2_655 . ?
H17A C17 H17B 109.3 . . ?
O6 C18 C17 105.9(4) . . ?
O6 C18 H18A 110.5 . . ?
C17 C18 H18A 110.5 . . ?
O6 C18 H18B 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ru1 O1 C4 -89.4(2) 5_676 . . . ?
O3 Ru1 O1 C4 89.8(2) . . . . ?
O2 Ru1 O1 C4 29(7) 5_676 . . . ?
Ru1 Ru1 O1 C4 0.0(2) 5_676 . . . ?
O5 Ru1 O1 C4 -177.3(2) . . . . ?
O4 Ru1 O3 C1 44(5) 5_676 . . . ?
O1 Ru1 O3 C1 -88.0(2) . . . . ?
O2 Ru1 O3 C1 91.3(2) 5_676 . . . ?
Ru1 Ru1 O3 C1 1.1(2) 5_676 . . . ?
O5 Ru1 O3 C1 -172.2(2) . . . . ?
O4 Ru1 O5 C13 -13.8(3) 5_676 . . . ?
O1 Ru1 O5 C13 76.5(3) . . . . ?
O3 Ru1 O5 C13 166.8(3) . . . . ?
O2 Ru1 O5 C13 -103.9(3) 5_676 . . . ?
Ru1 Ru1 O5 C13 54.3(7) 5_676 . . . ?
O4 Ru1 O5 C16 120.9(3) 5_676 . . . ?
O1 Ru1 O5 C16 -148.8(3) . . . . ?
O3 Ru1 O5 C16 -58.5(3) . . . . ?
O2 Ru1 O5 C16 30.8(3) 5_676 . . . ?
Ru1 Ru1 O5 C16 -171.0(4) 5_676 . . . ?
Ru1 O4 C1 O3 0.1(5) 5_676 . . . ?
Ru1 O4 C1 C2 177.6(3) 5_676 . . . ?
Ru1 O3 C1 O4 -0.9(5) . . . . ?
Ru1 O3 C1 C2 -178.4(3) . . . . ?
O4 C1 C2 C3 33.5(5) . . . . ?
O3 C1 C2 C3 -148.9(4) . . . . ?
Ru1 O1 C4 O2 0.8(4) . . . . ?
Ru1 O1 C4 C5 -179.1(2) . . . . ?
Ru1 O2 C4 O1 -1.2(4) 5_676 . . . ?
Ru1 O2 C4 C5 178.7(2) 5_676 . . . ?
O1 C4 C5 C11 111.8(4) . . . . ?
O2 C4 C5 C11 -68.1(4) . . . . ?
O1 C4 C5 C6 -66.6(4) . . . . ?
O2 C4 C5 C6 113.5(4) . . . . ?
C11 C5 C6 C8 0.5(5) . . . . ?
C4 C5 C6 C8 178.9(3) . . . . ?
C11 C5 C6 C7 -177.9(3) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C8 C6 C7 F2 -96.4(4) . . . . ?
C5 C6 C7 F2 82.0(4) . . . . ?
C8 C6 C7 F3 23.3(5) . . . . ?
C5 C6 C7 F3 -158.2(3) . . . . ?
C8 C6 C7 F1 142.2(3) . . . . ?
C5 C6 C7 F1 -39.3(4) . . . . ?
C5 C6 C8 C9 1.1(5) . . . . ?
C7 C6 C8 C9 179.5(3) . . . . ?
C6 C8 C9 C10 -2.0(5) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C5 0.2(5) . . . . ?
C9 C10 C11 C12 -177.9(3) . . . . ?
C6 C5 C11 C10 -1.1(5) . . . . ?
C4 C5 C11 C10 -179.6(3) . . . . ?
C6 C5 C11 C12 176.9(3) . . . . ?
C4 C5 C11 C12 -1.6(5) . . . . ?
C10 C11 C12 F4 141.9(3) . . . . ?
C5 C11 C12 F4 -36.2(5) . . . . ?
C10 C11 C12 F6 -96.9(4) . . . . ?
C5 C11 C12 F6 85.0(4) . . . . ?
C10 C11 C12 F5 22.4(5) . . . . ?
C5 C11 C12 F5 -155.7(3) . . . . ?
C16 O5 C13 C14 -34.4(4) . . . . ?
Ru1 O5 C13 C14 105.8(4) . . . . ?
O5 C13 C14 C15 14.6(5) . . . . ?
C13 C14 C15 C16 9.7(6) . . . . ?
C13 O5 C16 C15 41.2(4) . . . . ?
Ru1 O5 C16 C15 -100.1(3) . . . . ?
C14 C15 C16 O5 -30.7(5) . . . . ?
C18 O6 C18 C17 12.4(2) 2_655 . . . ?
C17 C17 C18 O6 -31.5(5) 2_655 . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_Ru2(but)2(THF)2(2.6-CF3)2
_database_code_depnum_ccdc_archive 'CCDC 1450745'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H36 F12 O10 Ru2'
_chemical_formula_moiety         'C34 H36 F12 O10 Ru2'
_chemical_formula_weight         1034.77
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   19.302(2)
_cell_length_b                   10.5836(11)
_cell_length_c                   19.7267(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4029.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16299
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    88
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064.00
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.958

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      88
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            42087
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4598
_reflns_number_gt                4223
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0804
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4598
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0379P)²+5.4442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.50958(2) 0.58431(2) 0.53420(2) 0.01337(7) Uani 1 1 d . . . . .
F1 F 0.59028(8) 0.86478(15) 0.39203(8) 0.0332(3) Uani 1 1 d . . . . .
F2 F 0.60199(8) 0.68183(13) 0.34602(8) 0.0294(3) Uani 1 1 d . . . . .
F3 F 0.62763(8) 0.84951(16) 0.28993(8) 0.0373(4) Uani 1 1 d . . . . .
F4 F 0.33213(8) 0.67001(17) 0.41136(8) 0.0372(4) Uani 1 1 d . . . . .
F5 F 0.32535(10) 0.55730(18) 0.32114(10) 0.0458(4) Uani 1 1 d . . . . .
F6 F 0.26772(9) 0.7301(2) 0.32867(10) 0.0554(6) Uani 1 1 d . . . . .
O1 O 0.48607(8) 0.70590(16) 0.45477(8) 0.0182(3) Uani 1 1 d . . . . .
O2 O 0.46679(8) 0.53671(14) 0.38712(7) 0.0171(3) Uani 1 1 d . . . . .
O3 O 0.40656(8) 0.58078(13) 0.56269(8) 0.0176(3) Uani 1 1 d . . . . .
O4 O 0.38806(8) 0.41435(14) 0.49494(8) 0.0178(3) Uani 1 1 d . . . . .
O5 O 0.53747(8) 0.74799(15) 0.60902(8) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.47054(11) 0.6535(2) 0.39846(11) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.45535(12) 0.7392(2) 0.33914(11) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.50858(12) 0.8079(2) 0.30771(12) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.58170(13) 0.8010(2) 0.33387(12) 0.0249(5) Uani 1 1 d . . . . .
C5 C 0.49483(14) 0.8824(2) 0.25131(13) 0.0264(5) Uani 1 1 d . . . . .
H5 H 0.5313 0.9281 0.2302 0.032 Uiso 1 1 calc R U . . .
C6 C 0.42834(15) 0.8903(3) 0.22579(13) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.4192 0.9411 0.1871 0.037 Uiso 1 1 calc R U . . .
C7 C 0.37495(15) 0.8244(3) 0.25657(13) 0.0319(6) Uani 1 1 d . . . . .
H7 H 0.3292 0.8306 0.2392 0.038 Uiso 1 1 calc R U . . .
C8 C 0.38826(13) 0.7489(2) 0.31293(12) 0.0245(5) Uani 1 1 d . . . . .
C9 C 0.32868(14) 0.6762(3) 0.34346(14) 0.0336(6) Uani 1 1 d . . . . .
C10 C 0.36770(12) 0.4956(2) 0.53714(10) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.29293(12) 0.4928(2) 0.55929(12) 0.0224(5) Uani 1 1 d . . . . .
H11A H 0.2683 0.5643 0.5376 0.027 Uiso 1 1 calc R U . . .
H11B H 0.2910 0.5059 0.6089 0.027 Uiso 1 1 calc R U . . .
C12 C 0.25506(14) 0.3715(3) 0.54225(17) 0.0363(7) Uani 1 1 d . . . . .
H12A H 0.2807 0.2991 0.5618 0.044 Uiso 1 1 calc R U . . .
H12B H 0.2540 0.3606 0.4924 0.044 Uiso 1 1 calc R U . . .
C13 C 0.18138(14) 0.3708(3) 0.56925(19) 0.0423(8) Uani 1 1 d . . . . .
H13A H 0.1589 0.2910 0.5571 0.051 Uiso 1 1 calc R U . . .
H13B H 0.1822 0.3798 0.6187 0.051 Uiso 1 1 calc R U . . .
H13C H 0.1555 0.4413 0.5494 0.051 Uiso 1 1 calc R U . . .
C14 C 0.50748(12) 0.8711(2) 0.59789(14) 0.0250(5) Uani 1 1 d . . . . .
H14A H 0.4945 0.9110 0.6415 0.030 Uiso 1 1 calc R U . . .
H14B H 0.4657 0.8649 0.5690 0.030 Uiso 1 1 calc R U . . .
C15 C 0.56345(15) 0.9466(3) 0.56272(16) 0.0359(6) Uani 1 1 d . . . . .
H15A H 0.5631 1.0355 0.5783 0.043 Uiso 1 1 calc R U . . .
H15B H 0.5569 0.9450 0.5130 0.043 Uiso 1 1 calc R U . . .
C16 C 0.63106(15) 0.8815(3) 0.58250(16) 0.0364(6) Uani 1 1 d . . . . .
H16A H 0.6561 0.8513 0.5418 0.044 Uiso 1 1 calc R U . . .
H16B H 0.6615 0.9400 0.6079 0.044 Uiso 1 1 calc R U . . .
C17 C 0.60912(13) 0.7716(2) 0.62670(13) 0.0260(5) Uani 1 1 d . . . . .
H17A H 0.6380 0.6963 0.6173 0.031 Uiso 1 1 calc R U . . .
H17B H 0.6134 0.7936 0.6753 0.031 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O4 2.0576(16) 5_666 ?
Ru1 O2 2.0633(15) 5_666 ?
Ru1 O3 2.0668(16) . ?
Ru1 O1 2.0778(16) . ?
Ru1 Ru1 2.2678(4) 5_666 ?
Ru1 O5 2.3386(15) . ?
F1 C4 1.341(3) . ?
F2 C4 1.343(3) . ?
F3 C4 1.342(3) . ?
F4 C9 1.343(3) . ?
F5 C9 1.335(4) . ?
F6 C9 1.339(3) . ?
O1 C1 1.277(3) . ?
O2 C1 1.258(3) . ?
O2 Ru1 2.0633(15) 5_666 ?
O3 C10 1.277(3) . ?
O4 C10 1.260(3) . ?
O4 Ru1 2.0576(16) 5_666 ?
O5 C14 1.443(3) . ?
O5 C17 1.448(3) . ?
C1 C2 1.510(3) . ?
C2 C8 1.398(3) . ?
C2 C3 1.403(3) . ?
C3 C5 1.390(3) . ?
C3 C4 1.504(3) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.509(4) . ?
C10 C11 1.508(3) . ?
C11 C12 1.516(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.519(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.512(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ru1 O2 90.13(6) 5_666 5_666 ?
O4 Ru1 O3 179.22(6) 5_666 . ?
O2 Ru1 O3 89.82(6) 5_666 . ?
O4 Ru1 O1 89.70(6) 5_666 . ?
O2 Ru1 O1 179.80(7) 5_666 . ?
O3 Ru1 O1 90.35(6) . . ?
O4 Ru1 Ru1 89.76(4) 5_666 5_666 ?
O2 Ru1 Ru1 89.72(4) 5_666 5_666 ?
O3 Ru1 Ru1 89.46(4) . 5_666 ?
O1 Ru1 Ru1 90.17(5) . 5_666 ?
O4 Ru1 O5 87.15(6) 5_666 . ?
O2 Ru1 O5 86.23(6) 5_666 . ?
O3 Ru1 O5 93.62(6) . . ?
O1 Ru1 O5 93.87(6) . . ?
Ru1 Ru1 O5 174.90(4) 5_666 . ?
C1 O1 Ru1 115.97(14) . . ?
C1 O2 Ru1 117.61(13) . 5_666 ?
C10 O3 Ru1 118.08(14) . . ?
C10 O4 Ru1 118.66(14) . 5_666 ?
C14 O5 C17 105.29(17) . . ?
C14 O5 Ru1 118.74(13) . . ?
C17 O5 Ru1 119.98(14) . . ?
O2 C1 O1 126.51(19) . . ?
O2 C1 C2 116.22(19) . . ?
O1 C1 C2 117.27(19) . . ?
C8 C2 C3 118.5(2) . . ?
C8 C2 C1 120.7(2) . . ?
C3 C2 C1 120.8(2) . . ?
C5 C3 C2 120.5(2) . . ?
C5 C3 C4 118.8(2) . . ?
C2 C3 C4 120.7(2) . . ?
F1 C4 F3 106.18(19) . . ?
F1 C4 F2 106.5(2) . . ?
F3 C4 F2 106.4(2) . . ?
F1 C4 C3 112.7(2) . . ?
F3 C4 C3 112.3(2) . . ?
F2 C4 C3 112.34(19) . . ?
C6 C5 C3 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C3 C5 H5 119.9 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C2 120.5(2) . . ?
C7 C8 C9 118.0(2) . . ?
C2 C8 C9 121.4(2) . . ?
F5 C9 F6 106.7(2) . . ?
F5 C9 F4 106.6(2) . . ?
F6 C9 F4 106.4(2) . . ?
F5 C9 C8 112.7(2) . . ?
F6 C9 C8 111.5(2) . . ?
F4 C9 C8 112.7(2) . . ?
O4 C10 O3 124.0(2) . . ?
O4 C10 C11 118.5(2) . . ?
O3 C10 C11 117.49(19) . . ?
C10 C11 C12 114.4(2) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 112.2(2) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
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 . . ?
O5 C14 C15 105.08(19) . . ?
O5 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
O5 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C16 104.8(2) . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 C15 104.7(2) . . ?
C17 C16 H16A 110.8 . . ?
C15 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
O5 C17 C16 105.15(19) . . ?
O5 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
O5 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O2 C1 O1 -1.8(3) 5_666 . . . ?
Ru1 O2 C1 C2 177.93(14) 5_666 . . . ?
Ru1 O1 C1 O2 1.6(3) . . . . ?
Ru1 O1 C1 C2 -178.14(14) . . . . ?
O2 C1 C2 C8 69.3(3) . . . . ?
O1 C1 C2 C8 -110.9(2) . . . . ?
O2 C1 C2 C3 -108.6(2) . . . . ?
O1 C1 C2 C3 71.1(3) . . . . ?
C8 C2 C3 C5 -0.8(3) . . . . ?
C1 C2 C3 C5 177.2(2) . . . . ?
C8 C2 C3 C4 179.9(2) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C5 C3 C4 F1 107.1(2) . . . . ?
C2 C3 C4 F1 -73.6(3) . . . . ?
C5 C3 C4 F3 -12.8(3) . . . . ?
C2 C3 C4 F3 166.5(2) . . . . ?
C5 C3 C4 F2 -132.6(2) . . . . ?
C2 C3 C4 F2 46.7(3) . . . . ?
C2 C3 C5 C6 0.4(4) . . . . ?
C4 C3 C5 C6 179.7(2) . . . . ?
C3 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 C2 0.2(4) . . . . ?
C6 C7 C8 C9 -178.4(3) . . . . ?
C3 C2 C8 C7 0.5(3) . . . . ?
C1 C2 C8 C7 -177.5(2) . . . . ?
C3 C2 C8 C9 179.0(2) . . . . ?
C1 C2 C8 C9 1.0(3) . . . . ?
C7 C8 C9 F5 96.1(3) . . . . ?
C2 C8 C9 F5 -82.4(3) . . . . ?
C7 C8 C9 F6 -23.8(4) . . . . ?
C2 C8 C9 F6 157.7(2) . . . . ?
C7 C8 C9 F4 -143.2(2) . . . . ?
C2 C8 C9 F4 38.2(3) . . . . ?
Ru1 O4 C10 O3 1.0(3) 5_666 . . . ?
Ru1 O4 C10 C11 -178.94(15) 5_666 . . . ?
Ru1 O3 C10 O4 -0.9(3) . . . . ?
Ru1 O3 C10 C11 179.00(14) . . . . ?
O4 C10 C11 C12 15.3(3) . . . . ?
O3 C10 C11 C12 -164.6(2) . . . . ?
C10 C11 C12 C13 176.7(2) . . . . ?
C17 O5 C14 C15 38.2(2) . . . . ?
Ru1 O5 C14 C15 -99.6(2) . . . . ?
O5 C14 C15 C16 -23.5(3) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C14 O5 C17 C16 -37.6(3) . . . . ?
Ru1 O5 C17 C16 99.6(2) . . . . ?
C15 C16 C17 O5 21.8(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Ru2(Pen)2(2.6-CF3)2(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1450746'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H40 F12 O10 Ru2'
_chemical_formula_moiety         'C36 H40 F12 O10 Ru2'
_chemical_formula_weight         1062.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.2128(18)
_cell_length_b                   19.643(3)
_cell_length_c                   10.2777(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.857(4)
_cell_angle_gamma                90.0000
_cell_volume                     1973.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8092
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064.00
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21623
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.230
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4468
_reflns_number_gt                4015
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0812
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4468
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0297P)²+3.7434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.11
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.56663(2) 0.51419(2) 0.60510(2) 0.01584(8) Uani 1 1 d . . . . .
F1 F 0.1631(2) 0.58706(9) 0.55448(18) 0.0311(4) Uani 1 1 d . . . . .
F2 F 0.24138(19) 0.59779(10) 0.77122(19) 0.0343(4) Uani 1 1 d . . . . .
F3 F 0.0286(2) 0.61634(10) 0.6714(2) 0.0390(5) Uani 1 1 d . . . . .
F4 F 0.3672(2) 0.33803(10) 0.6797(2) 0.0417(5) Uani 1 1 d . . . . .
F5 F 0.1910(3) 0.30597(12) 0.5234(2) 0.0549(6) Uani 1 1 d . . . . .
F6 F 0.2260(2) 0.26936(11) 0.7268(3) 0.0525(6) Uani 1 1 d . . . . .
O1 O 0.40872(19) 0.48869(10) 0.68521(19) 0.0180(4) Uani 1 1 d . . . . .
O2 O 0.27820(19) 0.45854(10) 0.47737(19) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.6372(2) 0.41508(10) 0.63294(19) 0.0192(4) Uani 1 1 d . . . . .
O4 O 0.5063(2) 0.38772(10) 0.4243(2) 0.0205(4) Uani 1 1 d . . . . .
O5 O 0.7168(2) 0.54415(10) 0.8176(2) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.2993(3) 0.46679(14) 0.6025(3) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.1830(3) 0.45006(15) 0.6606(3) 0.0196(6) Uani 1 1 d . . . . .
C3 C 0.1027(3) 0.50209(16) 0.6903(3) 0.0226(6) Uani 1 1 d . . . . .
C4 C 0.1334(3) 0.57562(16) 0.6714(3) 0.0260(6) Uani 1 1 d . . . . .
C5 C -0.0064(3) 0.48671(17) 0.7403(3) 0.0263(7) Uani 1 1 d . . . . .
H5 H -0.0621 0.5223 0.7578 0.032 Uiso 1 1 calc R U . . .
C6 C -0.0342(3) 0.41997(19) 0.7646(3) 0.0311(7) Uani 1 1 d . . . . .
H6 H -0.1086 0.4097 0.7994 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0456(3) 0.36832(18) 0.7386(3) 0.0303(7) Uani 1 1 d . . . . .
H7 H 0.0272 0.3225 0.7571 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1532(3) 0.38279(16) 0.6851(3) 0.0239(6) Uani 1 1 d . . . . .
C9 C 0.2337(3) 0.32475(16) 0.6535(3) 0.0303(7) Uani 1 1 d . . . . .
C10 C 0.5932(3) 0.37315(14) 0.5362(3) 0.0190(5) Uani 1 1 d . . . . .
C11 C 0.6490(3) 0.30171(15) 0.5566(3) 0.0237(6) Uani 1 1 d . . . . .
H11A H 0.6050 0.2771 0.6167 0.028 Uiso 1 1 calc R U . . .
H11B H 0.7483 0.3039 0.6037 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6274(3) 0.26113(15) 0.4256(3) 0.0280(7) Uani 1 1 d . . . . .
H12A H 0.5280 0.2557 0.3816 0.034 Uiso 1 1 calc R U . . .
H12B H 0.6659 0.2870 0.3625 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6938(4) 0.19113(16) 0.4493(3) 0.0321(7) Uani 1 1 d . . . . .
H13A H 0.6580 0.1662 0.5155 0.039 Uiso 1 1 calc R U . . .
H13B H 0.6668 0.1655 0.3627 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8484(4) 0.1928(2) 0.5017(4) 0.0478(10) Uani 1 1 d . . . . .
H14A H 0.8838 0.1461 0.5146 0.057 Uiso 1 1 calc R U . . .
H14B H 0.8852 0.2163 0.4359 0.057 Uiso 1 1 calc R U . . .
H14C H 0.8763 0.2171 0.5888 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6825(3) 0.51911(16) 0.9358(3) 0.0262(7) Uani 1 1 d . . . . .
H15A H 0.7658 0.5132 1.0134 0.031 Uiso 1 1 calc R U . . .
H15B H 0.6338 0.4750 0.9162 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5904(3) 0.57388(17) 0.9662(3) 0.0298(7) Uani 1 1 d . . . . .
H16A H 0.6006 0.5764 1.0648 0.036 Uiso 1 1 calc R U . . .
H16B H 0.4932 0.5649 0.9169 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6400(4) 0.64004(17) 0.9156(3) 0.0338(7) Uani 1 1 d . . . . .
H17A H 0.5628 0.6647 0.8524 0.041 Uiso 1 1 calc R U . . .
H17B H 0.6844 0.6703 0.9928 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7426(3) 0.61630(16) 0.8428(3) 0.0278(7) Uani 1 1 d . . . . .
H18A H 0.7290 0.6412 0.7562 0.033 Uiso 1 1 calc R U . . .
H18B H 0.8375 0.6240 0.9005 0.033 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O4 2.0562(19) 3_666 ?
Ru1 O3 2.0667(19) . ?
Ru1 O2 2.0727(19) 3_666 ?
Ru1 O1 2.0735(19) . ?
Ru1 Ru1 2.2638(5) 3_666 ?
Ru1 O5 2.3507(19) . ?
F1 C4 1.341(4) . ?
F2 C4 1.343(4) . ?
F3 C4 1.336(3) . ?
F4 C9 1.337(4) . ?
F5 C9 1.332(4) . ?
F6 C9 1.339(4) . ?
O1 C1 1.267(3) . ?
O2 C1 1.251(3) . ?
O2 Ru1 2.0727(19) 3_666 ?
O3 C10 1.269(3) . ?
O4 C10 1.265(3) . ?
O4 Ru1 2.0562(19) 3_666 ?
O5 C15 1.445(4) . ?
O5 C18 1.451(4) . ?
C1 C2 1.512(4) . ?
C2 C8 1.395(4) . ?
C2 C3 1.398(4) . ?
C3 C5 1.389(4) . ?
C3 C4 1.502(4) . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.495(4) . ?
C10 C11 1.507(4) . ?
C11 C12 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.521(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.520(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.539(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ru1 O3 179.16(8) 3_666 . ?
O4 Ru1 O2 89.14(8) 3_666 3_666 ?
O3 Ru1 O2 91.31(8) . 3_666 ?
O4 Ru1 O1 89.68(8) 3_666 . ?
O3 Ru1 O1 89.86(8) . . ?
O2 Ru1 O1 178.71(7) 3_666 . ?
O4 Ru1 Ru1 89.92(6) 3_666 3_666 ?
O3 Ru1 Ru1 89.38(6) . 3_666 ?
O2 Ru1 Ru1 89.58(5) 3_666 3_666 ?
O1 Ru1 Ru1 89.88(5) . 3_666 ?
O4 Ru1 O5 90.73(7) 3_666 . ?
O3 Ru1 O5 89.99(7) . . ?
O2 Ru1 O5 86.86(7) 3_666 . ?
O1 Ru1 O5 93.69(7) . . ?
Ru1 Ru1 O5 176.37(5) 3_666 . ?
C1 O1 Ru1 116.85(17) . . ?
C1 O2 Ru1 117.56(17) . 3_666 ?
C10 O3 Ru1 118.21(17) . . ?
C10 O4 Ru1 118.32(17) . 3_666 ?
C15 O5 C18 105.0(2) . . ?
C15 O5 Ru1 116.38(17) . . ?
C18 O5 Ru1 116.51(17) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 117.2(2) . . ?
O1 C1 C2 116.7(2) . . ?
C8 C2 C3 118.7(3) . . ?
C8 C2 C1 121.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C5 C3 C2 120.4(3) . . ?
C5 C3 C4 118.5(3) . . ?
C2 C3 C4 121.1(3) . . ?
F3 C4 F1 106.8(2) . . ?
F3 C4 F2 106.6(2) . . ?
F1 C4 F2 106.3(3) . . ?
F3 C4 C3 112.2(3) . . ?
F1 C4 C3 112.8(2) . . ?
F2 C4 C3 111.7(2) . . ?
C6 C5 C3 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C3 C5 H5 119.9 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C2 120.2(3) . . ?
C7 C8 C9 118.5(3) . . ?
C2 C8 C9 121.4(3) . . ?
F5 C9 F4 105.9(3) . . ?
F5 C9 F6 106.5(3) . . ?
F4 C9 F6 105.5(3) . . ?
F5 C9 C8 112.9(3) . . ?
F4 C9 C8 113.6(3) . . ?
F6 C9 C8 111.8(3) . . ?
O4 C10 O3 124.1(3) . . ?
O4 C10 C11 118.4(2) . . ?
O3 C10 C11 117.5(2) . . ?
C10 C11 C12 114.3(2) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 112.8(3) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 114.1(3) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C16 104.3(2) . . ?
O5 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
O5 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 C17 104.1(3) . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C17 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 C16 104.3(3) . . ?
C18 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
O5 C18 C17 105.7(2) . . ?
O5 C18 H18A 110.6 . . ?
C17 C18 H18A 110.6 . . ?
O5 C18 H18B 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O2 C1 O1 -2.1(4) 3_666 . . . ?
Ru1 O2 C1 C2 177.04(18) 3_666 . . . ?
Ru1 O1 C1 O2 0.7(4) . . . . ?
Ru1 O1 C1 C2 -178.39(18) . . . . ?
O2 C1 C2 C8 78.3(3) . . . . ?
O1 C1 C2 C8 -102.5(3) . . . . ?
O2 C1 C2 C3 -101.3(3) . . . . ?
O1 C1 C2 C3 77.9(3) . . . . ?
C8 C2 C3 C5 -1.4(4) . . . . ?
C1 C2 C3 C5 178.3(3) . . . . ?
C8 C2 C3 C4 177.5(3) . . . . ?
C1 C2 C3 C4 -2.8(4) . . . . ?
C5 C3 C4 F3 -16.9(4) . . . . ?
C2 C3 C4 F3 164.2(3) . . . . ?
C5 C3 C4 F1 -137.5(3) . . . . ?
C2 C3 C4 F1 43.6(4) . . . . ?
C5 C3 C4 F2 102.8(3) . . . . ?
C2 C3 C4 F2 -76.1(3) . . . . ?
C2 C3 C5 C6 1.7(4) . . . . ?
C4 C3 C5 C6 -177.2(3) . . . . ?
C3 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C2 1.6(5) . . . . ?
C6 C7 C8 C9 -177.7(3) . . . . ?
C3 C2 C8 C7 -0.2(4) . . . . ?
C1 C2 C8 C7 -179.9(3) . . . . ?
C3 C2 C8 C9 179.0(3) . . . . ?
C1 C2 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 F5 96.2(3) . . . . ?
C2 C8 C9 F5 -83.0(4) . . . . ?
C7 C8 C9 F4 -143.2(3) . . . . ?
C2 C8 C9 F4 37.6(4) . . . . ?
C7 C8 C9 F6 -23.8(4) . . . . ?
C2 C8 C9 F6 156.9(3) . . . . ?
Ru1 O4 C10 O3 1.1(4) 3_666 . . . ?
Ru1 O4 C10 C11 -178.64(19) 3_666 . . . ?
Ru1 O3 C10 O4 -1.6(4) . . . . ?
Ru1 O3 C10 C11 178.12(19) . . . . ?
O4 C10 C11 C12 17.7(4) . . . . ?
O3 C10 C11 C12 -162.0(3) . . . . ?
C10 C11 C12 C13 176.0(3) . . . . ?
C11 C12 C13 C14 -65.2(4) . . . . ?
C18 O5 C15 C16 41.6(3) . . . . ?
Ru1 O5 C15 C16 -88.8(2) . . . . ?
O5 C15 C16 C17 -29.8(3) . . . . ?
C15 C16 C17 C18 7.7(3) . . . . ?
C15 O5 C18 C17 -36.6(3) . . . . ?
Ru1 O5 C18 C17 93.7(2) . . . . ?
C16 C17 C18 O5 17.0(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Ru2(CF3)2PhCO2(piv)2(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1450747'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H40 F12 O10 Ru2'
_chemical_formula_moiety         'C36 H40 F12 O10 Ru2'
_chemical_formula_weight         1062.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.642(2)
_cell_length_b                   9.6284(16)
_cell_length_c                   18.579(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.218(5)
_cell_angle_gamma                90.0000
_cell_volume                     2061.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9419
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.176
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064.00
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.862

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21272
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4680
_reflns_number_gt                4307
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1338
_refine_ls_number_restraints     247
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4680
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0770P)²+6.6790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.31
_refine_diff_density_min         -2.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 -0.03908(2) 0.54242(3) 0.54787(2) 0.01604(12) Uani 1 1 d . U . . .
F1 F 0.0041(2) 0.1567(3) 0.63833(13) 0.0331(5) Uani 1 1 d . U . . .
F2 F 0.0558(3) 0.0469(3) 0.73835(17) 0.0423(7) Uani 1 1 d . U . . .
F3 F 0.0330(2) 0.2683(3) 0.73974(14) 0.0374(6) Uani 1 1 d . U . . .
F4 F 0.4014(2) 0.3206(3) 0.51954(14) 0.0430(6) Uani 1 1 d . U . . .
F5 F 0.3445(2) 0.4969(3) 0.57705(16) 0.0392(6) Uani 1 1 d . U . . .
F6 F 0.5136(2) 0.4104(3) 0.60936(16) 0.0427(6) Uani 1 1 d . U . . .
O1 O 0.0794(2) 0.4289(3) 0.61798(13) 0.0199(5) Uani 1 1 d . U . . .
O2 O 0.1526(2) 0.3384(3) 0.52280(13) 0.0203(5) Uani 1 1 d . U . . .
O3 O 0.0770(2) 0.7050(3) 0.55729(14) 0.0218(5) Uani 1 1 d . U . . .
O4 O 0.1539(2) 0.6229(3) 0.46213(14) 0.0211(5) Uani 1 1 d . U . . .
O5 O -0.1299(3) 0.6314(3) 0.64248(18) 0.0390(6) Uani 1 1 d . U . . .
C1 C 0.1486(3) 0.3522(4) 0.59000(19) 0.0199(5) Uani 1 1 d . U . . .
C2 C 0.2355(3) 0.2704(4) 0.64148(19) 0.0222(5) Uani 1 1 d . U . . .
C3 C 0.1994(3) 0.1825(4) 0.6942(2) 0.0258(6) Uani 1 1 d . U . . .
C4 C 0.0736(4) 0.1651(4) 0.7022(2) 0.0300(6) Uani 1 1 d . U . . .
C5 C 0.2804(4) 0.1072(4) 0.7413(2) 0.0307(6) Uani 1 1 d . U . . .
H5 H 0.2549 0.0488 0.7771 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3973(4) 0.1169(5) 0.7363(2) 0.0334(7) Uani 1 1 d . U . . .
H6 H 0.4521 0.0643 0.7680 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4342(4) 0.2035(4) 0.6850(2) 0.0306(6) Uani 1 1 d . U . . .
H7 H 0.5147 0.2105 0.6817 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3548(3) 0.2805(4) 0.6381(2) 0.0259(6) Uani 1 1 d . U . . .
C9 C 0.4020(3) 0.3764(5) 0.5855(2) 0.0312(6) Uani 1 1 d . U . . .
C10 C 0.1491(3) 0.7117(4) 0.5119(2) 0.0221(5) Uani 1 1 d . U . . .
C11 C 0.2326(3) 0.8355(4) 0.5185(2) 0.0292(6) Uani 1 1 d . U . . .
C12 C 0.1612(4) 0.9681(4) 0.5167(3) 0.0344(9) Uani 1 1 d . U . . .
H12A H 0.1152 0.9673 0.5570 0.041 Uiso 1 1 calc R U . . .
H12B H 0.2131 1.0486 0.5216 0.041 Uiso 1 1 calc R U . . .
H12C H 0.1091 0.9737 0.4705 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3038(5) 0.8362(5) 0.4563(3) 0.0482(11) Uani 1 1 d . U . . .
H13A H 0.3497 0.7507 0.4576 0.058 Uiso 1 1 calc R U . . .
H13B H 0.2518 0.8417 0.4100 0.058 Uiso 1 1 calc R U . . .
H13C H 0.3559 0.9166 0.4611 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3104(5) 0.8270(5) 0.5926(3) 0.0469(11) Uani 1 1 d . U . . .
H14A H 0.2619 0.8267 0.6316 0.056 Uiso 1 1 calc R U . . .
H14B H 0.3564 0.7415 0.5950 0.056 Uiso 1 1 calc R U . . .
H14C H 0.3625 0.9074 0.5985 0.056 Uiso 1 1 calc R U . . .
C15 C -0.2301(6) 0.5621(7) 0.6595(4) 0.0583(9) Uani 1 1 d . U . . .
H15A H -0.2080 0.4843 0.6935 0.070 Uiso 1 1 calc R U . . .
H15B H -0.2764 0.5248 0.6148 0.070 Uiso 1 1 calc R U . . .
C16 C -0.2978(6) 0.6687(7) 0.6939(4) 0.0706(10) Uani 1 1 d . U . . .
H16A H -0.3823 0.6520 0.6816 0.085 Uiso 1 1 calc R U . . .
H16B H -0.2769 0.6680 0.7475 0.085 Uiso 1 1 calc R U . . .
C17 C -0.2666(6) 0.7935(8) 0.6647(4) 0.0724(10) Uani 1 1 d . U . . .
H17A H -0.2678 0.8689 0.7009 0.087 Uiso 1 1 calc R U . . .
H17B H -0.3225 0.8172 0.6212 0.087 Uiso 1 1 calc R U . . .
C18 C -0.1476(5) 0.7797(6) 0.6444(3) 0.0535(8) Uani 1 1 d . U . . .
H18A H -0.1433 0.8220 0.5963 0.064 Uiso 1 1 calc R U . . .
H18B H -0.0891 0.8242 0.6812 0.064 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O3 2.059(3) . ?
Ru1 O1 2.069(2) . ?
Ru1 O4 2.070(2) 3_566 ?
Ru1 O2 2.071(2) 3_566 ?
Ru1 Ru1 2.2632(6) 3_566 ?
Ru1 O5 2.339(3) . ?
F1 C4 1.340(5) . ?
F2 C4 1.353(5) . ?
F3 C4 1.339(5) . ?
F4 C9 1.337(5) . ?
F5 C9 1.338(5) . ?
F6 C9 1.353(5) . ?
O1 C1 1.258(4) . ?
O2 C1 1.263(4) . ?
O2 Ru1 2.071(2) 3_566 ?
O3 C10 1.274(4) . ?
O4 C10 1.266(4) . ?
O4 Ru1 2.070(2) 3_566 ?
O5 C15 1.418(7) . ?
O5 C18 1.444(6) . ?
C1 C2 1.511(5) . ?
C2 C3 1.403(5) . ?
C2 C8 1.404(5) . ?
C3 C5 1.394(5) . ?
C3 C4 1.502(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.504(6) . ?
C10 C11 1.532(5) . ?
C11 C13 1.514(6) . ?
C11 C12 1.522(6) . ?
C11 C14 1.538(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.492(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.388(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.493(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ru1 O1 88.72(10) . . ?
O3 Ru1 O4 179.16(10) . 3_566 ?
O1 Ru1 O4 90.82(10) . 3_566 ?
O3 Ru1 O2 89.08(10) . 3_566 ?
O1 Ru1 O2 177.73(10) . 3_566 ?
O4 Ru1 O2 91.37(10) 3_566 3_566 ?
O3 Ru1 Ru1 90.49(7) . 3_566 ?
O1 Ru1 Ru1 89.84(7) . 3_566 ?
O4 Ru1 Ru1 88.79(7) 3_566 3_566 ?
O2 Ru1 Ru1 89.63(7) 3_566 3_566 ?
O3 Ru1 O5 91.11(11) . . ?
O1 Ru1 O5 93.02(11) . . ?
O4 Ru1 O5 89.63(11) 3_566 . ?
O2 Ru1 O5 87.57(11) 3_566 . ?
Ru1 Ru1 O5 176.75(9) 3_566 . ?
C1 O1 Ru1 117.3(2) . . ?
C1 O2 Ru1 117.3(2) . 3_566 ?
C10 O3 Ru1 117.9(2) . . ?
C10 O4 Ru1 119.3(2) . 3_566 ?
C15 O5 C18 109.5(4) . . ?
C15 O5 Ru1 118.0(3) . . ?
C18 O5 Ru1 117.5(3) . . ?
O1 C1 O2 125.9(3) . . ?
O1 C1 C2 117.0(3) . . ?
O2 C1 C2 117.1(3) . . ?
C3 C2 C8 118.1(3) . . ?
C3 C2 C1 121.1(3) . . ?
C8 C2 C1 120.8(3) . . ?
C5 C3 C2 120.6(4) . . ?
C5 C3 C4 117.5(4) . . ?
C2 C3 C4 121.9(3) . . ?
F3 C4 F1 107.0(3) . . ?
F3 C4 F2 106.0(3) . . ?
F1 C4 F2 105.8(3) . . ?
F3 C4 C3 113.0(3) . . ?
F1 C4 C3 113.2(3) . . ?
F2 C4 C3 111.3(3) . . ?
C6 C5 C3 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C3 C5 H5 119.8 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C2 120.5(4) . . ?
C7 C8 C9 117.6(3) . . ?
C2 C8 C9 121.8(3) . . ?
F4 C9 F5 107.8(3) . . ?
F4 C9 F6 106.1(3) . . ?
F5 C9 F6 105.6(3) . . ?
F4 C9 C8 113.2(4) . . ?
F5 C9 C8 112.7(3) . . ?
F6 C9 C8 111.0(3) . . ?
O4 C10 O3 123.5(3) . . ?
O4 C10 C11 119.4(3) . . ?
O3 C10 C11 117.2(3) . . ?
C13 C11 C12 109.7(4) . . ?
C13 C11 C10 110.6(3) . . ?
C12 C11 C10 108.2(3) . . ?
C13 C11 C14 111.5(4) . . ?
C12 C11 C14 108.3(4) . . ?
C10 C11 C14 108.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C16 105.9(5) . . ?
O5 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O5 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C15 104.1(6) . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 109.0 . . ?
C16 C17 C18 109.0(6) . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O5 C18 C17 103.6(5) . . ?
O5 C18 H18A 111.0 . . ?
C17 C18 H18A 111.0 . . ?
O5 C18 H18B 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 O2 0.3(5) . . . . ?
Ru1 O1 C1 C2 179.6(2) . . . . ?
Ru1 O2 C1 O1 2.2(5) 3_566 . . . ?
Ru1 O2 C1 C2 -177.1(2) 3_566 . . . ?
O1 C1 C2 C3 54.6(5) . . . . ?
O2 C1 C2 C3 -126.1(4) . . . . ?
O1 C1 C2 C8 -125.2(4) . . . . ?
O2 C1 C2 C8 54.2(5) . . . . ?
C8 C2 C3 C5 -0.4(6) . . . . ?
C1 C2 C3 C5 179.8(4) . . . . ?
C8 C2 C3 C4 179.9(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C5 C3 C4 F3 99.6(4) . . . . ?
C2 C3 C4 F3 -80.7(5) . . . . ?
C5 C3 C4 F1 -138.5(4) . . . . ?
C2 C3 C4 F1 41.2(5) . . . . ?
C5 C3 C4 F2 -19.5(5) . . . . ?
C2 C3 C4 F2 160.2(4) . . . . ?
C2 C3 C5 C6 -0.6(6) . . . . ?
C4 C3 C5 C6 179.1(4) . . . . ?
C3 C5 C6 C7 1.0(7) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C2 -0.8(6) . . . . ?
C6 C7 C8 C9 177.8(4) . . . . ?
C3 C2 C8 C7 1.1(6) . . . . ?
C1 C2 C8 C7 -179.1(4) . . . . ?
C3 C2 C8 C9 -177.4(4) . . . . ?
C1 C2 C8 C9 2.3(6) . . . . ?
C7 C8 C9 F4 96.5(4) . . . . ?
C2 C8 C9 F4 -84.9(5) . . . . ?
C7 C8 C9 F5 -140.8(4) . . . . ?
C2 C8 C9 F5 37.8(5) . . . . ?
C7 C8 C9 F6 -22.6(5) . . . . ?
C2 C8 C9 F6 156.0(4) . . . . ?
Ru1 O4 C10 O3 0.4(5) 3_566 . . . ?
Ru1 O4 C10 C11 -179.0(3) 3_566 . . . ?
Ru1 O3 C10 O4 -0.9(5) . . . . ?
Ru1 O3 C10 C11 178.5(2) . . . . ?
O4 C10 C11 C13 5.2(5) . . . . ?
O3 C10 C11 C13 -174.2(4) . . . . ?
O4 C10 C11 C12 125.3(4) . . . . ?
O3 C10 C11 C12 -54.1(5) . . . . ?
O4 C10 C11 C14 -117.4(4) . . . . ?
O3 C10 C11 C14 63.2(5) . . . . ?
C18 O5 C15 C16 -16.7(7) . . . . ?
Ru1 O5 C15 C16 -154.8(4) . . . . ?
O5 C15 C16 C17 27.0(8) . . . . ?
C15 C16 C17 C18 -27.2(8) . . . . ?
C15 O5 C18 C17 0.5(7) . . . . ?
Ru1 O5 C18 C17 138.9(4) . . . . ?
C16 C17 C18 O5 17.4(8) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Ru2-2356F4-26(CF3)2
_database_code_depnum_ccdc_archive 'CCDC 1450748'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H24 F20 O10 Ru2'
_chemical_formula_moiety         'C40 H24 F20 O10 Ru2'
_chemical_formula_weight         1246.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.425(2)
_cell_length_b                   10.840(2)
_cell_length_c                   11.572(2)
_cell_angle_alpha                104.622(5)
_cell_angle_beta                 109.022(3)
_cell_angle_gamma                108.258(4)
_cell_volume                     1078.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3992
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      30.78
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.00
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.975

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      97
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            7316
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3720
_reflns_number_gt                3368
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0707
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3720
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0348P)²+0.7007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.61636(2) 0.51293(2) 1.06400(2) 0.01088(9) Uani 1 1 d . . . . .
F1 F 0.46612(18) 0.12096(17) 1.15207(16) 0.0192(4) Uani 1 1 d . . . . .
F2 F 0.34546(19) -0.15018(18) 1.11045(17) 0.0240(4) Uani 1 1 d . . . . .
F3 F 0.06888(19) -0.26920(18) 0.65234(18) 0.0258(4) Uani 1 1 d . . . . .
F4 F 0.16840(18) 0.00403(17) 0.69495(16) 0.0217(4) Uani 1 1 d . . . . .
F5 F 0.25992(18) 0.16852(19) 0.53191(18) 0.0267(4) Uani 1 1 d . . . . .
F6 F 0.43882(19) 0.16575(18) 0.68960(17) 0.0255(4) Uani 1 1 d . . . . .
F7 F 0.3733(2) 0.04207(19) 0.48480(19) 0.0321(4) Uani 1 1 d . . . . .
F8 F 0.89287(18) 0.68784(18) 0.86396(17) 0.0242(4) Uani 1 1 d . . . . .
F9 F 0.69005(18) 0.71787(17) 0.82234(17) 0.0218(4) Uani 1 1 d . . . . .
F10 F 0.82588(19) 0.77904(18) 0.72294(18) 0.0260(4) Uani 1 1 d . . . . .
O1 O 0.6558(2) 0.4714(2) 0.89666(18) 0.0129(4) Uani 1 1 d . . . . .
O2 O 0.4256(2) 0.4463(2) 0.77049(18) 0.0133(4) Uani 1 1 d . . . . .
O3 O 0.5252(2) 0.30014(19) 1.02606(18) 0.0127(4) Uani 1 1 d . . . . .
O4 O 0.2956(2) 0.2740(2) 0.89683(18) 0.0134(4) Uani 1 1 d . . . . .
O5 O 0.8637(2) 0.5536(2) 1.19345(18) 0.0127(4) Uani 1 1 d . . . . .
C1 C 0.5531(3) 0.4490(3) 0.7885(3) 0.0133(6) Uani 1 1 d . . . . .
C2 C 0.5829(3) 0.4223(3) 0.6669(3) 0.0144(6) Uani 1 1 d . . . . .
C3 C 0.6853(3) 0.5335(3) 0.6552(3) 0.0177(6) Uani 1 1 d . . . . .
C4 C 0.7725(3) 0.6782(3) 0.7654(3) 0.0181(6) Uani 1 1 d . . . . .
C5 C 0.7086(3) 0.5104(3) 0.5409(3) 0.0199(6) Uani 1 1 d . . . . .
H5 H 0.7763 0.5865 0.5331 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6339(3) 0.3777(3) 0.4392(3) 0.0235(7) Uani 1 1 d . . . . .
H6 H 0.6507 0.3630 0.3619 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5350(3) 0.2664(3) 0.4495(3) 0.0206(6) Uani 1 1 d . . . . .
H7 H 0.4855 0.1746 0.3805 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5080(3) 0.2898(3) 0.5624(3) 0.0171(6) Uani 1 1 d . . . . .
C9 C 0.3951(3) 0.1667(3) 0.5676(3) 0.0198(6) Uani 1 1 d . . . . .
C10 C 0.3854(3) 0.2272(3) 0.9510(3) 0.0130(6) Uani 1 1 d . . . . .
C11 C 0.3217(3) 0.0733(3) 0.9246(3) 0.0133(6) Uani 1 1 d . . . . .
C12 C 0.3653(3) 0.0272(3) 1.0278(3) 0.0150(6) Uani 1 1 d . . . . .
C13 C 0.3052(3) -0.1139(3) 1.0053(3) 0.0174(6) Uani 1 1 d . . . . .
C14 C 0.2069(3) -0.2161(3) 0.8796(3) 0.0188(6) Uani 1 1 d . . . . .
H14 H 0.1691 -0.3137 0.8639 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1651(3) -0.1718(3) 0.7772(3) 0.0177(6) Uani 1 1 d . . . . .
C16 C 0.2175(3) -0.0307(3) 0.7992(3) 0.0158(6) Uani 1 1 d . . . . .
C17 C 0.9305(3) 0.6329(3) 1.3366(3) 0.0232(7) Uani 1 1 d . . . . .
H17A H 0.9604 0.5752 1.3844 0.028 Uiso 1 1 calc R U . . .
H17B H 0.8569 0.6580 1.3615 0.028 Uiso 1 1 calc R U . . .
C18 C 1.0667(4) 0.7651(4) 1.3734(4) 0.0494(11) Uani 1 1 d . . . . .
C19 C 1.1181(9) 0.7127(10) 1.2681(9) 0.031(2) Uani 0.43 1 d . . P . .
C20 C 0.9763(3) 0.6112(3) 1.1471(3) 0.0247(7) Uani 1 1 d . . . . .
C21 C 1.0727(8) 0.7617(7) 1.2452(7) 0.0316(15) Uani 0.57 1 d . . P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O4 2.0628(19) 2_667 ?
Ru1 O3 2.0640(19) . ?
Ru1 O2 2.0722(17) 2_667 ?
Ru1 O1 2.0773(17) . ?
Ru1 Ru1 2.2761(6) 2_667 ?
Ru1 O5 2.3505(18) . ?
F1 C12 1.346(3) . ?
F2 C13 1.351(3) . ?
F3 C15 1.353(3) . ?
F4 C16 1.345(3) . ?
F5 C9 1.342(3) . ?
F6 C9 1.338(3) . ?
F7 C9 1.344(3) . ?
F8 C4 1.346(3) . ?
F9 C4 1.347(3) . ?
F10 C4 1.347(3) . ?
O1 C1 1.258(3) . ?
O2 C1 1.266(3) . ?
O2 Ru1 2.0722(17) 2_667 ?
O3 C10 1.268(3) . ?
O4 C10 1.266(3) . ?
O4 Ru1 2.0628(19) 2_667 ?
O5 C17 1.457(3) . ?
O5 C20 1.474(3) . ?
C1 C2 1.516(4) . ?
C2 C8 1.393(4) . ?
C2 C3 1.407(4) . ?
C3 C5 1.397(4) . ?
C3 C4 1.501(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.508(4) . ?
C10 C11 1.495(4) . ?
C11 C16 1.391(4) . ?
C11 C12 1.404(4) . ?
C12 C13 1.375(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(4) . ?
C17 C18 1.507(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.497(7) . ?
C18 C19 1.537(9) . ?
C19 C21 0.851(9) . ?
C19 C20 1.487(9) . ?
C20 C21 1.502(8) . ?

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
O4 Ru1 O3 178.88(6) 2_667 . ?
O4 Ru1 O2 89.98(7) 2_667 2_667 ?
O3 Ru1 O2 89.12(7) . 2_667 ?
O4 Ru1 O1 90.13(7) 2_667 . ?
O3 Ru1 O1 90.76(7) . . ?
O2 Ru1 O1 179.33(7) 2_667 . ?
O4 Ru1 Ru1 90.16(5) 2_667 2_667 ?
O3 Ru1 Ru1 89.18(5) . 2_667 ?
O2 Ru1 Ru1 89.98(5) 2_667 2_667 ?
O1 Ru1 Ru1 89.35(5) . 2_667 ?
O4 Ru1 O5 86.22(7) 2_667 . ?
O3 Ru1 O5 94.47(7) . . ?
O2 Ru1 O5 91.61(7) 2_667 . ?
O1 Ru1 O5 89.06(7) . . ?
Ru1 Ru1 O5 176.04(4) 2_667 . ?
C1 O1 Ru1 117.45(15) . . ?
C1 O2 Ru1 116.89(17) . 2_667 ?
C10 O3 Ru1 118.04(16) . . ?
C10 O4 Ru1 117.15(17) . 2_667 ?
C17 O5 C20 107.4(2) . . ?
C17 O5 Ru1 118.31(15) . . ?
C20 O5 Ru1 116.27(16) . . ?
O1 C1 O2 126.3(2) . . ?
O1 C1 C2 117.6(2) . . ?
O2 C1 C2 116.1(2) . . ?
C8 C2 C3 118.0(2) . . ?
C8 C2 C1 121.7(2) . . ?
C3 C2 C1 120.2(3) . . ?
C5 C3 C2 120.3(3) . . ?
C5 C3 C4 118.8(2) . . ?
C2 C3 C4 120.8(2) . . ?
F8 C4 F10 106.1(2) . . ?
F8 C4 F9 106.5(2) . . ?
F10 C4 F9 106.0(2) . . ?
F8 C4 C3 112.3(2) . . ?
F10 C4 C3 112.3(2) . . ?
F9 C4 C3 113.2(2) . . ?
C6 C5 C3 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C3 C5 H5 119.7 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C2 C8 C7 121.4(3) . . ?
C2 C8 C9 120.7(2) . . ?
C7 C8 C9 117.9(3) . . ?
F6 C9 F5 107.2(2) . . ?
F6 C9 F7 107.0(2) . . ?
F5 C9 F7 106.5(2) . . ?
F6 C9 C8 112.1(2) . . ?
F5 C9 C8 111.9(2) . . ?
F7 C9 C8 111.8(2) . . ?
O4 C10 O3 125.5(3) . . ?
O4 C10 C11 117.4(2) . . ?
O3 C10 C11 117.2(2) . . ?
C16 C11 C12 116.7(3) . . ?
C16 C11 C10 122.7(2) . . ?
C12 C11 C10 120.6(3) . . ?
F1 C12 C13 118.4(2) . . ?
F1 C12 C11 120.5(2) . . ?
C13 C12 C11 121.1(3) . . ?
F2 C13 C12 118.1(3) . . ?
F2 C13 C14 120.4(2) . . ?
C12 C13 C14 121.5(3) . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
F3 C15 C16 119.0(2) . . ?
F3 C15 C14 119.4(3) . . ?
C16 C15 C14 121.6(3) . . ?
F4 C16 C15 118.0(3) . . ?
F4 C16 C11 120.7(2) . . ?
C15 C16 C11 121.3(2) . . ?
O5 C17 C18 107.9(2) . . ?
O5 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O5 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C21 C18 C17 105.7(4) . . ?
C21 C18 C19 32.5(3) . . ?
C17 C18 C19 100.7(4) . . ?
C21 C19 C20 74.4(8) . . ?
C21 C19 C18 71.2(8) . . ?
C20 C19 C18 104.6(5) . . ?
O5 C20 C19 106.7(4) . . ?
O5 C20 C21 105.1(3) . . ?
C19 C20 C21 33.1(4) . . ?
C19 C21 C18 76.3(8) . . ?
C19 C21 C20 72.5(9) . . ?
C18 C21 C20 105.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 O2 -1.7(4) . . . . ?
Ru1 O1 C1 C2 178.49(17) . . . . ?
Ru1 O2 C1 O1 1.5(4) 2_667 . . . ?
Ru1 O2 C1 C2 -178.61(17) 2_667 . . . ?
O1 C1 C2 C8 110.5(3) . . . . ?
O2 C1 C2 C8 -69.4(3) . . . . ?
O1 C1 C2 C3 -71.4(3) . . . . ?
O2 C1 C2 C3 108.7(3) . . . . ?
C8 C2 C3 C5 0.7(4) . . . . ?
C1 C2 C3 C5 -177.5(2) . . . . ?
C8 C2 C3 C4 -178.6(2) . . . . ?
C1 C2 C3 C4 3.2(4) . . . . ?
C5 C3 C4 F8 -99.0(3) . . . . ?
C2 C3 C4 F8 80.4(3) . . . . ?
C5 C3 C4 F10 20.5(3) . . . . ?
C2 C3 C4 F10 -160.1(2) . . . . ?
C5 C3 C4 F9 140.4(2) . . . . ?
C2 C3 C4 F9 -40.2(3) . . . . ?
C2 C3 C5 C6 -1.3(4) . . . . ?
C4 C3 C5 C6 178.0(3) . . . . ?
C3 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C3 C2 C8 C7 1.1(4) . . . . ?
C1 C2 C8 C7 179.2(2) . . . . ?
C3 C2 C8 C9 -179.1(2) . . . . ?
C1 C2 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C2 -2.2(4) . . . . ?
C6 C7 C8 C9 177.9(3) . . . . ?
C2 C8 C9 F6 -38.9(3) . . . . ?
C7 C8 C9 F6 141.0(2) . . . . ?
C2 C8 C9 F5 81.6(3) . . . . ?
C7 C8 C9 F5 -98.5(3) . . . . ?
C2 C8 C9 F7 -159.0(2) . . . . ?
C7 C8 C9 F7 20.9(4) . . . . ?
Ru1 O4 C10 O3 -0.8(3) 2_667 . . . ?
Ru1 O4 C10 C11 179.06(15) 2_667 . . . ?
Ru1 O3 C10 O4 -0.3(3) . . . . ?
Ru1 O3 C10 C11 179.92(15) . . . . ?
O4 C10 C11 C16 42.2(3) . . . . ?
O3 C10 C11 C16 -138.0(2) . . . . ?
O4 C10 C11 C12 -137.7(2) . . . . ?
O3 C10 C11 C12 42.2(3) . . . . ?
C16 C11 C12 F1 179.7(2) . . . . ?
C10 C11 C12 F1 -0.4(3) . . . . ?
C16 C11 C12 C13 -1.1(4) . . . . ?
C10 C11 C12 C13 178.7(2) . . . . ?
F1 C12 C13 F2 3.0(3) . . . . ?
C11 C12 C13 F2 -176.2(2) . . . . ?
F1 C12 C13 C14 -176.9(2) . . . . ?
C11 C12 C13 C14 3.9(4) . . . . ?
F2 C13 C14 C15 177.2(2) . . . . ?
C12 C13 C14 C15 -2.8(4) . . . . ?
C13 C14 C15 F3 179.9(2) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
F3 C15 C16 F4 1.0(3) . . . . ?
C14 C15 C16 F4 -178.2(2) . . . . ?
F3 C15 C16 C11 -177.1(2) . . . . ?
C14 C15 C16 C11 3.7(4) . . . . ?
C12 C11 C16 F4 179.4(2) . . . . ?
C10 C11 C16 F4 -0.5(4) . . . . ?
C12 C11 C16 C15 -2.6(4) . . . . ?
C10 C11 C16 C15 177.6(2) . . . . ?
C20 O5 C17 C18 15.5(3) . . . . ?
Ru1 O5 C17 C18 -118.6(2) . . . . ?
O5 C17 C18 C21 2.0(5) . . . . ?
O5 C17 C18 C19 -31.1(5) . . . . ?
C17 C18 C19 C21 102.5(8) . . . . ?
C21 C18 C19 C20 -67.5(8) . . . . ?
C17 C18 C19 C20 34.9(7) . . . . ?
C17 O5 C20 C19 7.5(5) . . . . ?
Ru1 O5 C20 C19 142.7(5) . . . . ?
C17 O5 C20 C21 -26.9(4) . . . . ?
Ru1 O5 C20 C21 108.3(4) . . . . ?
C21 C19 C20 O5 -92.2(7) . . . . ?
C18 C19 C20 O5 -27.0(7) . . . . ?
C18 C19 C20 C21 65.2(7) . . . . ?
C20 C19 C21 C18 111.9(3) . . . . ?
C18 C19 C21 C20 -111.9(3) . . . . ?
C17 C18 C21 C19 -85.3(9) . . . . ?
C17 C18 C21 C20 -18.4(6) . . . . ?
C19 C18 C21 C20 67.0(8) . . . . ?
O5 C20 C21 C19 97.5(7) . . . . ?
O5 C20 C21 C18 27.8(5) . . . . ?
C19 C20 C21 C18 -69.6(8) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


