# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Ru2-2345Cl4
_database_code_depnum_ccdc_archive 'CCDC 1041309'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C40 H28 Cl16 O11 Ru2'
_chemical_formula_moiety         'C40 H28 Cl16 O11 Ru2'
_chemical_formula_weight         1454.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.008(2)
_cell_length_b                   11.722(3)
_cell_length_c                   12.262(3)
_cell_angle_alpha                97.328(4)
_cell_angle_beta                 97.679(4)
_cell_angle_gamma                93.683(4)
_cell_volume                     1268.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3795
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.98
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716.00
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# 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            8793
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             4385
_reflns_number_gt                3585
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1042
_refine_ls_number_restraints     347
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4382
_refine_ls_number_parameters     371
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0519P)²+1.6276P] 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         0.880
_refine_diff_density_min         -0.950
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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 0.87665(8) -0.02953(6) 0.97147(6) 0.0147(3) Uani 1.0 2 d . . .
Cl1 Cl 1.2124(3) 0.3725(3) 0.8855(3) 0.0263(6) Uani 0.9300 2 d . . .
Cl2 Cl 1.1083(4) 0.5850(3) 0.7853(3) 0.0296(7) Uani 0.9300 2 d . . .
Cl3 Cl 1.168(6) 0.555(4) 0.796(4) 0.029(3) Uani 0.0700 2 d . . .
Cl4 Cl 0.7739(4) 0.6394(3) 0.7668(3) 0.0300(7) Uani 0.9300 2 d . . .
Cl5 Cl 0.855(6) 0.655(4) 0.757(4) 0.031(3) Uani 0.0700 2 d . . .
Cl6 Cl 0.5406(3) 0.4753(3) 0.8536(3) 0.0324(7) Uani 0.9300 2 d . . .
Cl7 Cl 0.576(5) 0.521(4) 0.819(4) 0.033(3) Uani 0.0700 2 d . . .
Cl8 Cl 0.618(4) 0.297(3) 0.923(3) 0.022(3) Uani 0.0700 2 d . . .
Cl9 Cl 1.2284(4) 0.1427(3) 0.6960(2) 0.0333(7) Uani 1.0 2 d . . .
Cl10 Cl 1.3170(4) 0.0695(3) 0.4630(3) 0.0402(7) Uani 1.0 2 d . . .
Cl11 Cl 1.2110(4) -0.1751(3) 0.3351(3) 0.0504(9) Uani 1.0 2 d . . .
Cl12 Cl 1.0157(5) -0.3487(3) 0.4449(3) 0.0513(9) Uani 1.0 2 d . . .
O1 O 0.8395(7) 0.1349(5) 0.9379(5) 0.0180(12) Uani 1.0 2 d . . .
O2 O 1.0825(7) 0.1935(6) 0.9938(5) 0.0184(13) Uani 1.0 2 d . . .
O3 O 0.9211(7) -0.0693(6) 0.8102(5) 0.0181(12) Uani 1.0 2 d . . .
O4 O 1.1650(7) -0.0095(6) 0.8678(5) 0.0186(13) Uani 1.0 2 d . . .
O5 O 0.6223(7) -0.0730(6) 0.9167(6) 0.0253(13) Uani 1.0 2 d . . .
O6 O 0.393(3) 0.519(3) 0.5513(19) 0.135(8) Uani 0.5000 2 d . . .
C1 C 0.9517(11) 0.2094(8) 0.9518(8) 0.0176(13) Uani 1.0 2 d . . .
C2 C 0.9193(11) 0.3222(8) 0.9125(8) 0.0187(13) Uani 1.0 2 d . . .
C3 C 1.0264(11) 0.3969(8) 0.8785(8) 0.0200(15) Uani 1.0 2 d . . .
C4 C 0.9812(11) 0.4944(8) 0.8325(8) 0.0211(15) Uani 1.0 2 d . . .
C5 C 0.8326(11) 0.5199(8) 0.8232(8) 0.0226(15) Uani 1.0 2 d . . .
C6 C 0.7270(11) 0.4475(9) 0.8606(8) 0.0230(15) Uani 1.0 2 d . . .
C7 C 0.7702(11) 0.3503(8) 0.9036(8) 0.0212(14) Uani 1.0 2 d . . .
C8 C 1.0551(11) -0.0484(8) 0.7940(8) 0.0184(13) Uani 1.0 2 d . . .
C9 C 1.0886(11) -0.0732(9) 0.6772(8) 0.0221(14) Uani 1.0 2 d . . .
C10 C 1.1744(12) 0.0051(9) 0.6289(8) 0.0244(16) Uani 1.0 2 d . . .
C11 C 1.2128(12) -0.0261(9) 0.5230(8) 0.0270(16) Uani 1.0 2 d . . .
C12 C 1.1642(13) -0.1365(10) 0.4652(8) 0.0292(16) Uani 1.0 2 d . . .
C13 C 1.0776(13) -0.2124(9) 0.5127(9) 0.0301(16) Uani 1.0 2 d . . .
C14 C 1.0401(12) -0.1806(9) 0.6184(8) 0.0266(16) Uani 1.0 2 d . . .
C15 C 0.5491(12) -0.0441(9) 0.8126(9) 0.0309(17) Uani 1.0 2 d . . .
C16 C 0.4837(13) -0.1579(10) 0.7488(10) 0.0360(18) Uani 1.0 2 d . . .
C17 C 0.4275(13) -0.2180(10) 0.8379(10) 0.0365(18) Uani 1.0 2 d . . .
C18 C 0.5410(12) -0.1740(10) 0.9423(9) 0.0308(17) Uani 1.0 2 d . . .
C19 C 0.544(7) 0.373(7) 0.460(5) 0.136(8) Uani 0.5000 2 d . . .
C21 C 0.517(7) 0.402(9) 0.532(6) 0.136(8) Uani 0.5000 2 d . . .
C22 C 0.453(7) 0.404(10) 0.527(6) 0.135(8) Uani 0.5000 2 d . . .
C23 C 0.393(3) 0.519(3) 0.5513(19) 0.214(8) Uani 0.5000 2 d . . .
H14 H 0.9773 -0.2382 0.6565 0.0302 Uiso 1.0 2 calc R . .
H15A H 0.6224 -0.0064 0.7724 0.0371 Uiso 1.0 2 calc R . .
H15B H 0.4692 0.0082 0.8253 0.0371 Uiso 1.0 2 calc R . .
H16A H 0.4006 -0.1478 0.6901 0.0432 Uiso 1.0 2 calc R . .
H16B H 0.5611 -0.2004 0.7147 0.0432 Uiso 1.0 2 calc R . .
H17A H 0.4259 -0.3028 0.8193 0.0438 Uiso 1.0 2 calc R . .
H17B H 0.3251 -0.1975 0.8487 0.0438 Uiso 1.0 2 calc R . .
H18A H 0.4882 -0.1540 1.0071 0.0370 Uiso 1.0 2 calc R . .
H18B H 0.6103 -0.2336 0.9593 0.0370 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2738(11) yes . 2_757
Ru1 O1 2.060(7) yes . .
Ru1 O2 2.066(7) yes . 2_757
Ru1 O3 2.071(6) yes . .
Ru1 O4 2.056(6) yes . 2_757
Ru1 O5 2.305(7) yes . .
Cl1 C3 1.711(10) yes . .
Cl2 C4 1.718(11) yes . .
Cl3 C4 1.91(5) yes . .
Cl4 C5 1.722(11) yes . .
Cl5 C5 1.87(5) yes . .
Cl6 Cl7 0.80(5) yes . .
Cl6 C6 1.724(11) yes . .
Cl7 C6 1.71(5) yes . .
Cl8 C7 1.53(4) yes . .
Cl9 C10 1.723(10) yes . .
Cl10 C11 1.715(12) yes . .
Cl11 C12 1.717(11) yes . .
Cl12 C13 1.725(11) yes . .
O1 C1 1.271(11) yes . .
O2 C1 1.257(11) yes . .
O3 C8 1.263(12) yes . .
O4 C8 1.266(10) yes . .
O5 C15 1.446(13) yes . .
O5 C18 1.444(13) yes . .
O6 C19 1.39(9) yes . 2_666
O6 C21 1.83(10) yes . .
O6 C21 1.71(10) yes . 2_666
O6 C22 1.49(12) yes . .
C1 C2 1.497(14) yes . .
C2 C3 1.401(14) yes . .
C2 C7 1.397(14) yes . .
C3 C4 1.397(14) yes . .
C4 C5 1.384(15) yes . .
C5 C6 1.396(15) yes . .
C6 C7 1.373(14) yes . .
C8 C9 1.499(13) yes . .
C9 C10 1.401(15) yes . .
C9 C14 1.382(13) yes . .
C10 C11 1.398(14) yes . .
C11 C12 1.407(14) yes . .
C12 C13 1.379(16) yes . .
C13 C14 1.395(15) yes . .
C15 C16 1.499(15) yes . .
C16 C17 1.499(18) yes . .
C17 C18 1.537(14) yes . .
C19 C21 0.97(10) yes . .
C19 C22 1.28(10) yes . .
C19 C23 1.39(9) yes . 2_666
C21 C22 0.57(9) yes . .
C21 C23 1.83(10) yes . .
C21 C23 1.71(10) yes . 2_666
C22 C23 1.49(12) yes . .
C22 C23 2.02(9) yes . 2_666
C14 H14 1.047 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.27(17) yes 2_757 . .
Ru1 Ru1 O2 89.80(17) yes 2_757 . 2_757
Ru1 Ru1 O3 90.03(17) yes 2_757 . .
Ru1 Ru1 O4 89.41(17) yes 2_757 . 2_757
Ru1 Ru1 O5 175.06(18) yes 2_757 . .
O1 Ru1 O2 179.1(3) yes . . 2_757
O1 Ru1 O3 88.4(3) yes . . .
O1 Ru1 O4 91.9(3) yes . . 2_757
O1 Ru1 O5 86.2(3) yes . . .
O2 Ru1 O3 91.7(3) yes 2_757 . .
O2 Ru1 O4 88.0(3) yes 2_757 . 2_757
O2 Ru1 O5 94.8(3) yes 2_757 . .
O3 Ru1 O4 179.3(3) yes . . 2_757
O3 Ru1 O5 91.7(3) yes . . .
O4 Ru1 O5 88.9(3) yes 2_757 . .
Cl7 Cl6 C6 76(3) yes . . .
Cl6 Cl7 C6 77(4) yes . . .
Ru1 O1 C1 118.1(6) yes . . .
Ru1 O2 C1 117.6(6) yes 2_757 . .
Ru1 O3 C8 116.6(5) yes . . .
Ru1 O4 C8 117.9(6) yes 2_757 . .
Ru1 O5 C15 121.1(6) yes . . .
Ru1 O5 C18 123.2(6) yes . . .
C15 O5 C18 108.4(7) yes . . .
C19 O6 C21 115(5) yes 2_666 . .
C19 O6 C21 35(4) yes 2_666 . 2_666
C19 O6 C22 129(5) yes 2_666 . .
C21 O6 C21 92(5) yes . . 2_666
C21 O6 C22 16(4) yes . . .
C21 O6 C22 102(5) yes 2_666 . .
O1 C1 O2 124.9(9) yes . . .
O1 C1 C2 115.0(8) yes . . .
O2 C1 C2 120.1(8) yes . . .
C1 C2 C3 124.3(9) yes . . .
C1 C2 C7 117.0(9) yes . . .
C3 C2 C7 118.6(9) yes . . .
Cl1 C3 C2 123.2(8) yes . . .
Cl1 C3 C4 117.1(8) yes . . .
C2 C3 C4 119.7(9) yes . . .
Cl2 C4 Cl3 20.4(14) yes . . .
Cl2 C4 C3 120.9(8) yes . . .
Cl2 C4 C5 118.3(8) yes . . .
Cl3 C4 C3 100.6(16) yes . . .
Cl3 C4 C5 138.7(16) yes . . .
C3 C4 C5 120.7(9) yes . . .
Cl4 C5 Cl5 24.0(15) yes . . .
Cl4 C5 C4 121.7(8) yes . . .
Cl4 C5 C6 118.8(8) yes . . .
Cl5 C5 C4 97.6(16) yes . . .
Cl5 C5 C6 142.9(17) yes . . .
C4 C5 C6 119.5(9) yes . . .
Cl6 C6 Cl7 27.0(16) yes . . .
Cl6 C6 C5 122.0(8) yes . . .
Cl6 C6 C7 118.1(8) yes . . .
Cl7 C6 C5 95.2(17) yes . . .
Cl7 C6 C7 144.6(17) yes . . .
C5 C6 C7 120.0(10) yes . . .
Cl8 C7 C2 137.9(15) yes . . .
Cl8 C7 C6 100.5(15) yes . . .
C2 C7 C6 121.4(10) yes . . .
O3 C8 O4 126.0(9) yes . . .
O3 C8 C9 117.4(8) yes . . .
O4 C8 C9 116.6(9) yes . . .
C8 C9 C10 122.5(8) yes . . .
C8 C9 C14 118.0(9) yes . . .
C10 C9 C14 119.3(9) yes . . .
Cl9 C10 C9 120.9(8) yes . . .
Cl9 C10 C11 118.9(8) yes . . .
C9 C10 C11 120.2(9) yes . . .
Cl10 C11 C10 120.5(8) yes . . .
Cl10 C11 C12 120.0(8) yes . . .
C10 C11 C12 119.6(10) yes . . .
Cl11 C12 C11 119.7(9) yes . . .
Cl11 C12 C13 120.4(8) yes . . .
C11 C12 C13 119.9(10) yes . . .
Cl12 C13 C12 121.5(8) yes . . .
Cl12 C13 C14 118.4(9) yes . . .
C12 C13 C14 120.2(9) yes . . .
C9 C14 C13 120.8(10) yes . . .
O5 C15 C16 104.4(9) yes . . .
C15 C16 C17 101.8(9) yes . . .
C16 C17 C18 104.1(9) yes . . .
O5 C18 C17 105.7(9) yes . . .
O6 C19 C21 91(8) yes 2_666 . .
O6 C19 C22 98(7) yes 2_666 . .
O6 C19 C23 0(2) yes 2_666 . 2_666
C21 C19 C22 25(5) yes . . .
C21 C19 C23 91(8) yes . . 2_666
C22 C19 C23 98(7) yes . . 2_666
O6 C21 O6 88(5) yes . . 2_666
O6 C21 C19 123(9) yes . . .
O6 C21 C22 46(14) yes . . .
O6 C21 C23 0.0(17) yes . . .
O6 C21 C23 88(5) yes . . 2_666
O6 C21 C19 54(7) yes 2_666 . .
O6 C21 C22 115(15) yes 2_666 . .
O6 C21 C23 88(5) yes 2_666 . .
O6 C21 C23 0.0(19) yes 2_666 . 2_666
C19 C21 C22 109(12) yes . . .
C19 C21 C23 123(9) yes . . .
C19 C21 C23 54(7) yes . . 2_666
C22 C21 C23 46(14) yes . . .
C22 C21 C23 115(15) yes . . 2_666
C23 C21 C23 88(5) yes . . 2_666
O6 C22 C19 129(9) yes . . .
O6 C22 C21 119(17) yes . . .
O6 C22 C23 0(2) yes . . .
O6 C22 C23 88(6) yes . . 2_666
C19 C22 C21 46(10) yes . . .
C19 C22 C23 129(9) yes . . .
C19 C22 C23 43(5) yes . . 2_666
C21 C22 C23 119(17) yes . . .
C21 C22 C23 50(13) yes . . 2_666
C23 C22 C23 88(6) yes . . 2_666
C19 C23 C21 115(5) yes 2_666 . .
C19 C23 C21 35(4) yes 2_666 . 2_666
C19 C23 C22 129(5) yes 2_666 . .
C19 C23 C22 39(4) yes 2_666 . 2_666
C21 C23 C21 92(5) yes . . 2_666
C21 C23 C22 16(4) yes . . .
C21 C23 C22 80(5) yes . . 2_666
C21 C23 C22 102(5) yes 2_666 . .
C21 C23 C22 15(4) yes 2_666 . 2_666
C22 C23 C22 92(5) yes . . 2_666
C9 C14 H14 118.074 no . . .
C13 C14 H14 121.066 no . . .
O5 C15 H15A 110.873 no . . .
O5 C15 H15B 110.875 no . . .
C16 C15 H15A 110.870 no . . .
C16 C15 H15B 110.870 no . . .
H15A C15 H15B 108.912 no . . .
C15 C16 H16A 111.402 no . . .
C15 C16 H16B 111.397 no . . .
C17 C16 H16A 111.401 no . . .
C17 C16 H16B 111.401 no . . .
H16A C16 H16B 109.264 no . . .
C16 C17 H17A 110.924 no . . .
C16 C17 H17B 110.931 no . . .
C18 C17 H17A 110.923 no . . .
C18 C17 H17B 110.928 no . . .
H17A C17 H17B 108.948 no . . .
O5 C18 H18A 110.605 no . . .
O5 C18 H18B 110.610 no . . .
C17 C18 H18A 110.608 no . . .
C17 C18 H18B 110.612 no . . .
H18A C18 H18B 108.742 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 Cl2 3.061(5) no . .
Cl1 Cl3 2.55(5) no . .
Cl1 Cl9 3.350(4) no . .
Cl1 O2 2.889(7) no . .
Cl1 C1 3.188(10) no . .
Cl2 Cl4 3.104(5) no . .
Cl2 Cl5 2.47(5) no . .
Cl3 Cl5 3.13(7) no . .
Cl4 Cl6 3.139(5) no . .
Cl4 Cl7 2.39(5) no . .
Cl5 Cl7 3.10(7) no . .
Cl6 Cl8 2.47(4) no . .
Cl7 Cl8 3.09(6) no . .
Cl8 O1 2.84(4) no . .
Cl8 C1 3.23(4) no . .
Cl8 C5 3.59(4) no . .
Cl9 Cl10 3.100(4) no . .
Cl9 O4 3.015(7) no . .
Cl9 C8 3.104(10) no . .
Cl10 Cl11 3.114(5) no . .
Cl11 Cl12 3.150(5) no . .
O1 C7 2.710(12) no . .
O1 C8 3.463(12) no . .
O1 C8 3.588(11) no . 2_757
O1 C15 3.317(11) no . .
O2 C3 2.960(12) no . .
O2 C7 3.587(12) no . .
O2 C8 3.476(11) no . .
O2 C8 3.595(12) no . 2_757
O2 C18 3.407(12) no . 2_757
O3 C1 3.474(11) no . .
O3 C10 3.536(13) no . .
O3 C14 2.907(12) no . .
O3 C15 3.386(13) no . .
O4 C1 3.438(12) no . .
O4 C10 2.968(12) no . .
O4 C14 3.445(11) no . .
C2 C5 2.798(14) no . .
C3 C6 2.785(14) no . .
C4 C7 2.763(14) no . .
C9 C12 2.796(14) no . .
C10 C13 2.783(14) no . .
C11 C14 2.781(16) no . .
C19 C19 3.20(11) no . 2_666
Cl1 Cl6 3.212(4) no . 1_655
Cl1 C6 3.488(10) no . 2_767
Cl2 C17 3.505(11) no . 1_665
Cl3 Cl6 3.55(5) no . 1_655
Cl3 C17 3.37(5) no . 1_665
Cl4 O2 3.364(6) no . 2_767
Cl4 O3 3.531(7) no . 1_565
Cl5 O2 3.29(4) no . 2_767
Cl5 O3 3.22(4) no . 1_565
Cl5 C14 3.26(5) no . 1_565
Cl6 Cl1 3.212(4) no . 1_455
Cl6 Cl3 3.55(5) no . 1_455
Cl7 O6 3.47(5) no . .
Cl7 C17 3.41(5) no . 1_565
Cl7 C21 3.58(9) no . .
Cl7 C23 3.47(5) no . .
Cl8 C17 3.25(4) no . 2_657
Cl8 C18 2.80(4) no . 2_657
Cl10 C16 3.568(13) no . 2_756
Cl11 O1 3.414(7) no . 2_756
Cl11 C1 3.587(9) no . 2_756
Cl11 C2 3.319(9) no . 2_756
Cl11 C7 3.384(10) no . 2_756
O1 Cl11 3.414(7) no . 2_756
O2 Cl4 3.364(6) no . 2_767
O2 Cl5 3.29(4) no . 2_767
O3 Cl4 3.531(7) no . 1_545
O3 Cl5 3.22(4) no . 1_545
O4 C17 3.528(14) no . 1_655
O5 O5 3.571(10) no . 2_657
O6 Cl7 3.47(5) no . .
C1 Cl11 3.587(9) no . 2_756
C2 Cl11 3.319(9) no . 2_756
C2 C4 3.534(12) no . 2_767
C4 C2 3.534(12) no . 2_767
C6 Cl1 3.488(10) no . 2_767
C7 Cl11 3.384(10) no . 2_756
C14 Cl5 3.26(5) no . 1_545
C16 Cl10 3.568(13) no . 2_756
C16 C19 3.33(7) no . 2_656
C17 Cl2 3.505(11) no . 1_445
C17 Cl3 3.37(5) no . 1_445
C17 Cl7 3.41(5) no . 1_545
C17 Cl8 3.25(4) no . 2_657
C17 O4 3.528(14) no . 1_455
C18 Cl8 2.80(4) no . 2_657
C19 C16 3.33(7) no . 2_656
C21 Cl7 3.58(9) no . .
C23 Cl7 3.47(5) no . .
Ru1 H15A 3.1671 no . .
Ru1 H18B 3.2518 no . .
Cl1 H18B 3.0217 no . 2_757
Cl8 H15B 3.5514 no . .
Cl12 H14 2.8237 no . .
O1 H15A 2.8897 no . .
O1 H15B 3.5844 no . .
O2 H18B 2.7467 no . 2_757
O3 H14 2.6757 no . .
O3 H15A 2.8290 no . .
O3 H16B 3.4829 no . .
O5 H16A 3.1848 no . .
O5 H16B 2.6935 no . .
O5 H17A 3.1330 no . .
O5 H17B 2.9300 no . .
C8 H14 2.6097 no . .
C10 H14 3.3406 no . .
C12 H14 3.3569 no . .
C15 H17A 3.1764 no . .
C15 H17B 2.7345 no . .
C15 H18A 2.9480 no . .
C15 H18B 3.0636 no . .
C16 H18A 3.1572 no . .
C16 H18B 2.9466 no . .
C17 H15A 3.1947 no . .
C17 H15B 2.6811 no . .
C18 H15A 3.1638 no . .
C18 H15B 2.7845 no . .
C18 H16A 3.2409 no . .
C18 H16B 2.8007 no . .
H15A H16A 2.5233 no . .
H15A H16B 2.3027 no . .
H15B H16A 2.2979 no . .
H15B H16B 2.8670 no . .
H15B H17B 2.7309 no . .
H15B H18A 3.1046 no . .
H16A H17A 2.5594 no . .
H16A H17B 2.2748 no . .
H16B H17A 2.2785 no . .
H16B H17B 2.8553 no . .
H16B H18B 3.0515 no . .
H17A H18A 2.6777 no . .
H17A H18B 2.2533 no . .
H17B H18A 2.2546 no . .
H17B H18B 2.8246 no . .
Cl2 H14 2.9720 no . 1_565
Cl2 H17A 3.0240 no . 1_665
Cl2 H17B 3.0600 no . 1_665
Cl3 H14 3.5457 no . 1_565
Cl3 H17A 2.7330 no . 1_665
Cl3 H17B 3.0980 no . 1_665
Cl4 H14 2.8396 no . 1_565
Cl4 H16B 2.8374 no . 1_565
Cl4 H17A 3.3765 no . 1_565
Cl4 H18B 3.2055 no . 1_565
Cl5 H14 2.2174 no . 1_565
Cl5 H16B 3.2529 no . 1_565
Cl6 H17A 2.9185 no . 1_565
Cl6 H18B 3.4780 no . 1_565
Cl7 H17A 2.5354 no . 1_565
Cl7 H18B 3.1267 no . 1_565
Cl8 H17A 3.2305 no . 2_657
Cl8 H17B 3.1592 no . 2_657
Cl8 H18A 2.1963 no . 2_657
Cl8 H18B 2.7801 no . 2_657
Cl9 H15B 3.1400 no . 1_655
Cl10 H15A 3.0170 no . 2_756
Cl10 H16A 3.5000 no . 2_756
Cl10 H16B 3.0950 no . 2_756
Cl11 H15A 3.0577 no . 2_756
O1 H17B 3.2045 no . 2_657
O1 H18A 3.1295 no . 2_657
O4 H15B 2.8563 no . 1_655
O4 H16A 3.5576 no . 1_655
O4 H17B 2.7129 no . 1_655
O5 H15B 3.3815 no . 2_657
O5 H18A 2.9825 no . 2_657
C7 H18A 3.5419 no . 2_657
C8 H17B 3.1346 no . 1_655
C9 H16A 2.9869 no . 1_655
C9 H17B 3.3262 no . 1_655
C10 H15B 3.3333 no . 1_655
C10 H16A 2.8873 no . 1_655
C11 H16A 3.0372 no . 1_655
C12 H16A 3.2737 no . 1_655
C13 H16A 3.3732 no . 1_655
C14 H16A 3.2342 no . 1_655
C14 H17B 3.5881 no . 1_655
C15 H18A 3.0623 no . 2_657
C18 H15B 3.2539 no . 2_657
C19 H16A 3.1252 no . 2_656
C19 H16B 2.7708 no . 2_656
C19 H17A 3.4675 no . 2_656
C21 H16B 3.5513 no . 2_656
C22 H16B 3.5477 no . 2_656
H14 Cl2 2.9720 no . 1_545
H14 Cl3 3.5457 no . 1_545
H14 Cl4 2.8396 no . 1_545
H14 Cl5 2.2174 no . 1_545
H15A Cl10 3.0170 no . 2_756
H15A Cl11 3.0577 no . 2_756
H15A H18A 3.3909 no . 2_657
H15B Cl9 3.1400 no . 1_455
H15B O4 2.8563 no . 1_455
H15B O5 3.3815 no . 2_657
H15B C10 3.3333 no . 1_455
H15B C18 3.2539 no . 2_657
H15B H18A 2.4698 no . 2_657
H16A Cl10 3.5000 no . 2_756
H16A O4 3.5576 no . 1_455
H16A C9 2.9869 no . 1_455
H16A C10 2.8873 no . 1_455
H16A C11 3.0372 no . 1_455
H16A C12 3.2737 no . 1_455
H16A C13 3.3732 no . 1_455
H16A C14 3.2342 no . 1_455
H16A C19 3.1252 no . 2_656
H16B Cl4 2.8374 no . 1_545
H16B Cl5 3.2529 no . 1_545
H16B Cl10 3.0950 no . 2_756
H16B C19 2.7708 no . 2_656
H16B C21 3.5513 no . 2_656
H16B C22 3.5477 no . 2_656
H17A Cl2 3.0240 no . 1_445
H17A Cl3 2.7330 no . 1_445
H17A Cl4 3.3765 no . 1_545
H17A Cl6 2.9185 no . 1_545
H17A Cl7 2.5354 no . 1_545
H17A Cl8 3.2305 no . 2_657
H17A C19 3.4675 no . 2_656
H17B Cl2 3.0600 no . 1_445
H17B Cl3 3.0980 no . 1_445
H17B Cl8 3.1592 no . 2_657
H17B O1 3.2045 no . 2_657
H17B O4 2.7129 no . 1_455
H17B C8 3.1346 no . 1_455
H17B C9 3.3262 no . 1_455
H17B C14 3.5881 no . 1_455
H18A Cl8 2.1963 no . 2_657
H18A O1 3.1295 no . 2_657
H18A O5 2.9825 no . 2_657
H18A C7 3.5419 no . 2_657
H18A C15 3.0623 no . 2_657
H18A H15A 3.3909 no . 2_657
H18A H15B 2.4698 no . 2_657
H18B Cl4 3.2055 no . 1_545
H18B Cl6 3.4780 no . 1_545
H18B Cl7 3.1267 no . 1_545
H18B Cl8 2.7801 no . 2_657

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

#==============================================================================
# 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_Ru2-234-Cl3
_database_code_depnum_ccdc_archive 'CCDC 1041310'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H24 Cl12 O10 Ru2'
_chemical_formula_moiety         'C36 H24 Cl12 O10 Ru2'
_chemical_formula_weight         1244.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   10.5437(11)
_cell_length_b                   12.9354(14)
_cell_length_c                   15.4899(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.213(4)
_cell_angle_gamma                90.0000
_cell_volume                     2111.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9346
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.115
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224.00
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  0.839

#==============================================================================
# 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            21201
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             4353
_reflns_number_gt                3920
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1333
_refine_ls_number_restraints     216
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4353
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0691P)²+5.1995P] 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         1.960
_refine_diff_density_min         -1.080
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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 0.91681(3) 0.52029(2) 0.459016(18) 0.02055(13) Uani 1.0 4 d . . .
Cl1 Cl 0.64931(10) 0.61241(8) 0.69981(7) 0.0353(3) Uani 1.0 4 d . . .
Cl2 Cl 0.45762(11) 0.53583(10) 0.84508(8) 0.0405(3) Uani 1.0 4 d . . .
Cl3 Cl 0.47601(13) 0.31092(10) 0.91362(8) 0.0497(4) Uani 1.0 4 d . . .
Cl4 Cl 0.77690(12) 0.17772(10) 0.52584(8) 0.0460(3) Uani 1.0 4 d . . .
Cl5 Cl 0.75991(13) -0.05038(10) 0.46097(9) 0.0496(4) Uani 1.0 4 d . . .
Cl6 Cl 0.96076(14) -0.13057(10) 0.32085(10) 0.0529(4) Uani 1.0 4 d . . .
O1 O 0.7930(3) 0.4813(3) 0.56115(18) 0.0260(6) Uani 1.0 4 d . . .
O2 O 0.9579(3) 0.4389(3) 0.64132(17) 0.0260(6) Uani 1.0 4 d . . .
O3 O 0.9111(3) 0.3684(3) 0.41687(18) 0.0285(6) Uani 1.0 4 d . . .
O4 O 1.0777(3) 0.3295(3) 0.49710(19) 0.0290(6) Uani 1.0 4 d . . .
O5 O 0.7519(3) 0.5567(3) 0.3672(2) 0.0341(7) Uani 1.0 4 d . . .
C1 C 0.8406(4) 0.4499(4) 0.6296(3) 0.0256(8) Uani 1.0 4 d . . .
C2 C 0.7513(4) 0.4200(4) 0.7029(3) 0.0273(8) Uani 1.0 4 d . . .
C3 C 0.6579(4) 0.4865(3) 0.7371(3) 0.0273(9) Uani 1.0 4 d . . .
C4 C 0.5725(4) 0.4536(4) 0.8024(3) 0.0315(9) Uani 1.0 4 d . . .
C5 C 0.5828(5) 0.3540(4) 0.8336(3) 0.0357(10) Uani 1.0 4 d . . .
C6 C 0.6764(5) 0.2883(4) 0.8021(3) 0.0384(10) Uani 1.0 4 d . . .
C7 C 0.7604(5) 0.3215(4) 0.7367(3) 0.0344(9) Uani 1.0 4 d . . .
C8 C 0.9899(4) 0.3065(4) 0.4460(3) 0.0292(8) Uani 1.0 4 d . . .
C9 C 0.9825(5) 0.1964(4) 0.4176(3) 0.0324(9) Uani 1.0 4 d . . .
C10 C 0.8874(5) 0.1310(4) 0.4494(3) 0.0354(9) Uani 1.0 4 d . . .
C11 C 0.8788(5) 0.0285(4) 0.4213(3) 0.0366(10) Uani 1.0 4 d . . .
C12 C 0.9692(5) -0.0060(4) 0.3608(4) 0.0389(10) Uani 1.0 4 d . . .
C13 C 1.0659(5) 0.0573(4) 0.3291(4) 0.0404(10) Uani 1.0 4 d . . .
C14 C 1.0729(5) 0.1587(4) 0.3586(3) 0.0377(10) Uani 1.0 4 d . . .
C15 C 0.6312(4) 0.5101(4) 0.3918(3) 0.0283(9) Uani 1.0 4 d . . .
C16 C 0.5567(5) 0.5968(4) 0.4356(3) 0.0384(10) Uani 1.0 4 d . . .
C17 C 0.6045(8) 0.6910(5) 0.3862(5) 0.0664(16) Uani 1.0 4 d . . .
C18 C 0.7252(5) 0.6595(5) 0.3419(4) 0.0543(14) Uani 1.0 4 d . . .
H6 H 0.6843 0.2202 0.8245 0.0461 Uiso 1.0 4 calc R . .
H7 H 0.8227 0.2752 0.7166 0.0412 Uiso 1.0 4 calc R . .
H13 H 1.1241 0.0316 0.2890 0.0484 Uiso 1.0 4 calc R . .
H14 H 1.1378 0.2032 0.3395 0.0453 Uiso 1.0 4 calc R . .
H15A H 0.6469 0.4519 0.4323 0.0339 Uiso 1.0 4 calc R . .
H15B H 0.5831 0.4840 0.3401 0.0339 Uiso 1.0 4 calc R . .
H16A H 0.4639 0.5876 0.4269 0.0460 Uiso 1.0 4 calc R . .
H16B H 0.5788 0.6015 0.4981 0.0460 Uiso 1.0 4 calc R . .
H17A H 0.5393 0.7139 0.3427 0.0797 Uiso 1.0 4 calc R . .
H17B H 0.6226 0.7489 0.4266 0.0797 Uiso 1.0 4 calc R . .
H18A H 0.7124 0.6639 0.2783 0.0652 Uiso 1.0 4 calc R . .
H18B H 0.7963 0.7056 0.3599 0.0652 Uiso 1.0 4 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 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.1893(5) yes . 3_766
Ru1 O1 2.149(3) yes . .
Ru1 O2 2.144(3) yes . 3_766
Ru1 O3 2.070(3) yes . .
Ru1 O4 2.059(3) yes . 3_766
Ru1 O5 2.254(3) yes . .
Cl1 C3 1.729(5) yes . .
Cl2 C4 1.760(5) yes . .
Cl3 C5 1.795(5) yes . .
Cl4 C10 1.797(5) yes . .
Cl5 C11 1.747(5) yes . .
Cl6 C12 1.727(5) yes . .
O1 C1 1.225(5) yes . .
O2 C1 1.252(5) yes . .
O3 C8 1.227(5) yes . .
O4 C8 1.232(5) yes . .
O5 C15 1.472(5) yes . .
O5 C18 1.412(7) yes . .
C1 C2 1.551(6) yes . .
C2 C3 1.425(6) yes . .
C2 C7 1.380(7) yes . .
C3 C4 1.444(7) yes . .
C4 C5 1.378(7) yes . .
C5 C6 1.404(7) yes . .
C6 C7 1.436(7) yes . .
C8 C9 1.492(6) yes . .
C9 C10 1.415(7) yes . .
C9 C14 1.431(7) yes . .
C10 C11 1.397(7) yes . .
C11 C12 1.434(8) yes . .
C12 C13 1.410(8) yes . .
C13 C14 1.390(7) yes . .
C15 C16 1.541(7) yes . .
C16 C17 1.534(8) yes . .
C17 C18 1.524(10) yes . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 90.72(8) yes 3_766 . .
Ru1 Ru1 O2 88.70(8) yes 3_766 . 3_766
Ru1 Ru1 O3 88.18(8) yes 3_766 . .
Ru1 Ru1 O4 91.33(8) yes 3_766 . 3_766
Ru1 Ru1 O5 176.13(8) yes 3_766 . .
O1 Ru1 O2 178.95(11) yes . . 3_766
O1 Ru1 O3 89.91(11) yes . . .
O1 Ru1 O4 89.34(12) yes . . 3_766
O1 Ru1 O5 92.18(11) yes . . .
O2 Ru1 O3 90.94(11) yes 3_766 . .
O2 Ru1 O4 89.80(12) yes 3_766 . 3_766
O2 Ru1 O5 88.44(11) yes 3_766 . .
O3 Ru1 O4 179.10(12) yes . . 3_766
O3 Ru1 O5 89.26(12) yes . . .
O4 Ru1 O5 91.27(12) yes 3_766 . .
Ru1 O1 C1 118.4(3) yes . . .
Ru1 O2 C1 120.0(3) yes 3_766 . .
Ru1 O3 C8 119.5(3) yes . . .
Ru1 O4 C8 116.8(3) yes 3_766 . .
Ru1 O5 C15 113.9(3) yes . . .
Ru1 O5 C18 120.9(3) yes . . .
C15 O5 C18 107.0(4) yes . . .
O1 C1 O2 122.2(4) yes . . .
O1 C1 C2 118.5(4) yes . . .
O2 C1 C2 119.3(4) yes . . .
C1 C2 C3 124.7(4) yes . . .
C1 C2 C7 118.2(4) yes . . .
C3 C2 C7 117.0(4) yes . . .
Cl1 C3 C2 118.2(4) yes . . .
Cl1 C3 C4 119.1(4) yes . . .
C2 C3 C4 122.8(4) yes . . .
Cl2 C4 C3 122.8(4) yes . . .
Cl2 C4 C5 118.6(4) yes . . .
C3 C4 C5 118.6(4) yes . . .
Cl3 C5 C4 119.3(4) yes . . .
Cl3 C5 C6 121.4(4) yes . . .
C4 C5 C6 119.3(5) yes . . .
C5 C6 C7 121.7(5) yes . . .
C2 C7 C6 120.5(5) yes . . .
O3 C8 O4 124.0(4) yes . . .
O3 C8 C9 119.2(4) yes . . .
O4 C8 C9 116.7(4) yes . . .
C8 C9 C10 119.8(4) yes . . .
C8 C9 C14 119.0(4) yes . . .
C10 C9 C14 121.2(5) yes . . .
Cl4 C10 C9 121.0(4) yes . . .
Cl4 C10 C11 119.3(4) yes . . .
C9 C10 C11 119.7(5) yes . . .
Cl5 C11 C10 118.9(4) yes . . .
Cl5 C11 C12 123.5(4) yes . . .
C10 C11 C12 117.6(5) yes . . .
Cl6 C12 C11 119.9(4) yes . . .
Cl6 C12 C13 116.4(4) yes . . .
C11 C12 C13 123.7(5) yes . . .
C12 C13 C14 117.6(5) yes . . .
C9 C14 C13 120.2(5) yes . . .
O5 C15 C16 106.0(4) yes . . .
C15 C16 C17 100.1(5) yes . . .
C16 C17 C18 108.0(5) yes . . .
O5 C18 C17 106.7(5) yes . . .
C5 C6 H6 119.147 no . . .
C7 C6 H6 119.144 no . . .
C2 C7 H7 119.741 no . . .
C6 C7 H7 119.738 no . . .
C12 C13 H13 121.208 no . . .
C14 C13 H13 121.188 no . . .
C9 C14 H14 119.900 no . . .
C13 C14 H14 119.909 no . . .
O5 C15 H15A 110.527 no . . .
O5 C15 H15B 110.529 no . . .
C16 C15 H15A 110.536 no . . .
C16 C15 H15B 110.534 no . . .
H15A C15 H15B 108.700 no . . .
C15 C16 H16A 111.743 no . . .
C15 C16 H16B 111.746 no . . .
C17 C16 H16A 111.736 no . . .
C17 C16 H16B 111.746 no . . .
H16A C16 H16B 109.497 no . . .
C16 C17 H17A 110.112 no . . .
C16 C17 H17B 110.111 no . . .
C18 C17 H17A 110.111 no . . .
C18 C17 H17B 110.115 no . . .
H17A C17 H17B 108.436 no . . .
O5 C18 H18A 110.387 no . . .
O5 C18 H18B 110.377 no . . .
C17 C18 H18A 110.381 no . . .
C17 C18 H18B 110.383 no . . .
H18A C18 H18B 108.606 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 Cl2 3.2374(17) no . .
Cl1 O1 3.168(3) no . .
Cl1 C1 3.137(5) no . .
Cl2 Cl3 3.1005(19) no . .
Cl4 Cl5 3.1199(19) no . .
Cl4 O3 3.335(4) no . .
Cl4 C8 3.092(5) no . .
Cl5 Cl6 3.260(2) no . .
O1 C3 3.125(6) no . .
O1 C7 3.444(6) no . .
O1 C8 3.590(5) no . .
O1 C8 3.579(5) no . 3_766
O1 C15 3.096(5) no . .
O1 C16 3.442(6) no . .
O2 C3 3.599(6) no . .
O2 C7 3.011(6) no . .
O2 C8 3.504(5) no . .
O2 C18 3.575(6) no . 3_766
O3 C1 3.565(5) no . .
O3 C10 3.124(6) no . .
O3 C14 3.347(6) no . .
O3 C15 3.483(5) no . .
O4 C1 3.587(5) no . 3_766
O4 C10 3.324(6) no . .
O4 C14 3.079(6) no . .
O4 C18 3.188(7) no . 3_766
C2 C5 2.875(6) no . .
C3 C6 2.758(7) no . .
C4 C7 2.835(7) no . .
C9 C12 2.763(7) no . .
C10 C13 2.863(7) no . .
C11 C14 2.849(7) no . .
Cl1 Cl3 3.3537(17) no . 2_656
Cl1 C15 3.598(5) no . 3_666
Cl3 Cl1 3.3537(17) no . 2_646
Cl3 Cl4 3.5612(19) no . 4_555
Cl3 C17 3.598(7) no . 2_646
Cl4 Cl3 3.5612(19) no . 4_554
Cl4 C5 3.571(5) no . 4_554
Cl5 C4 3.336(5) no . 4_554
Cl5 C14 3.537(5) no . 3_756
O2 C12 3.506(6) no . 4_555
O2 C13 3.083(6) no . 4_555
C2 C12 3.473(7) no . 4_555
C3 C15 3.579(6) no . 3_666
C4 Cl5 3.336(5) no . 4_555
C5 Cl4 3.571(5) no . 4_555
C6 C10 3.295(7) no . 4_555
C7 C9 3.589(7) no . 4_555
C7 C10 3.561(7) no . 4_555
C9 C7 3.589(7) no . 4_554
C10 C6 3.295(7) no . 4_554
C10 C7 3.561(7) no . 4_554
C11 C11 3.541(7) no . 3_756
C12 O2 3.506(6) no . 4_554
C12 C2 3.473(7) no . 4_554
C13 O2 3.083(6) no . 4_554
C14 Cl5 3.537(5) no . 3_756
C15 Cl1 3.598(5) no . 3_666
C15 C3 3.579(6) no . 3_666
C16 C16 3.446(7) no . 3_666
C17 Cl3 3.598(7) no . 2_656
Ru1 H15A 2.9937 no . .
Ru1 H18B 3.0930 no . .
Cl1 H14 3.3476 no . 3_766
Cl1 H16B 3.1862 no . .
Cl3 H6 2.8878 no . .
Cl4 H7 3.2325 no . .
Cl6 H13 2.7703 no . .
O1 H7 3.5980 no . .
O1 H15A 2.5031 no . .
O1 H16B 2.8811 no . .
O2 H7 2.8286 no . .
O2 H18B 3.1954 no . 3_766
O3 H14 3.4555 no . .
O3 H15A 3.0057 no . .
O4 H14 3.0254 no . .
O4 H17B 3.4818 no . 3_766
O4 H18B 2.5784 no . 3_766
O5 H16A 3.2329 no . .
O5 H16B 2.8401 no . .
O5 H17A 3.0394 no . .
O5 H17B 2.9971 no . .
C1 H7 2.6412 no . .
C2 H6 3.2913 no . .
C3 H7 3.2605 no . .
C4 H6 3.2539 no . .
C5 H7 3.3282 no . .
C8 H14 2.6717 no . .
C9 H13 3.3119 no . .
C10 H14 3.3302 no . .
C11 H13 3.3612 no . .
C12 H14 3.2606 no . .
C15 H17A 2.9005 no . .
C15 H17B 3.1377 no . .
C15 H18A 2.8106 no . .
C15 H18B 3.1209 no . .
C16 H18A 3.1127 no . .
C16 H18B 3.1567 no . .
C17 H15A 3.2023 no . .
C17 H15B 2.7786 no . .
C18 H15A 3.1541 no . .
C18 H15B 2.7200 no . .
C18 H16A 3.2361 no . .
C18 H16B 3.0158 no . .
H6 H7 2.3701 no . .
H13 H14 2.3556 no . .
H15A H16A 2.6076 no . .
H15A H16B 2.3145 no . .
H15B H16A 2.3054 no . .
H15B H16B 2.8831 no . .
H15B H17A 3.0106 no . .
H15B H18A 2.8798 no . .
H16A H17A 2.2549 no . .
H16A H17B 2.6746 no . .
H16B H17A 2.8307 no . .
H16B H17B 2.2620 no . .
H16B H18B 3.4697 no . .
H17A H18A 2.2101 no . .
H17A H18B 2.7157 no . .
H17B H18A 2.7477 no . .
H17B H18B 2.2100 no . .
Cl1 H15B 2.7977 no . 3_666
Cl1 H16A 3.4337 no . 3_666
Cl1 H17A 3.3893 no . 4_565
Cl1 H18A 3.1982 no . 4_565
Cl2 H15B 2.8956 no . 3_666
Cl2 H17A 3.3501 no . 4_565
Cl2 H17B 3.4934 no . 4_565
Cl3 H16B 3.0989 no . 2_646
Cl3 H17B 2.8366 no . 2_646
Cl3 H18A 3.5264 no . 3_666
Cl4 H6 3.4913 no . 4_554
Cl5 H17B 3.0102 no . 1_545
Cl5 H18B 3.5504 no . 1_545
Cl6 H7 3.0254 no . 3_756
Cl6 H14 3.4164 no . 2_745
Cl6 H18B 2.8182 no . 1_545
O1 H16A 2.8646 no . 3_666
O2 H13 2.8533 no . 4_555
O3 H6 2.9695 no . 4_554
O5 H13 2.8131 no . 2_755
C1 H16A 3.3302 no . 3_666
C2 H16A 2.9751 no . 3_666
C2 H17A 3.5667 no . 3_666
C3 H15B 2.7930 no . 3_666
C3 H16A 2.9615 no . 3_666
C3 H17A 3.5170 no . 3_666
C4 H15B 2.8182 no . 3_666
C4 H16A 3.5982 no . 3_666
C4 H17A 3.3059 no . 3_666
C4 H18A 3.5510 no . 3_666
C5 H17A 3.1003 no . 3_666
C5 H18A 3.5114 no . 3_666
C6 H17A 3.1304 no . 3_666
C7 H16A 3.5969 no . 3_666
C7 H17A 3.3769 no . 3_666
C9 H6 3.5753 no . 4_554
C9 H7 3.5012 no . 4_554
C10 H6 3.4226 no . 4_554
C13 H18A 3.2306 no . 2_745
C14 H7 3.4742 no . 4_554
C14 H18A 3.1619 no . 2_745
C15 H6 3.2124 no . 4_554
C15 H16A 3.2719 no . 3_666
C15 H16B 3.1910 no . 3_666
C16 H15A 3.0880 no . 3_666
C16 H16A 3.2113 no . 3_666
C16 H16B 3.1289 no . 3_666
C18 H13 3.1021 no . 2_755
C18 H14 3.2569 no . 2_755
H6 Cl4 3.4913 no . 4_555
H6 O3 2.9695 no . 4_555
H6 C9 3.5753 no . 4_555
H6 C10 3.4226 no . 4_555
H6 C15 3.2124 no . 4_555
H6 H15A 2.8192 no . 4_555
H6 H15B 2.8619 no . 4_555
H6 H17A 3.5375 no . 3_666
H7 Cl6 3.0254 no . 3_756
H7 C9 3.5012 no . 4_555
H7 C14 3.4742 no . 4_555
H13 O2 2.8533 no . 4_554
H13 O5 2.8131 no . 2_745
H13 C18 3.1021 no . 2_745
H13 H18A 2.6702 no . 2_745
H13 H18B 3.3533 no . 2_745
H14 Cl6 3.4164 no . 2_755
H14 C18 3.2569 no . 2_745
H14 H18A 2.5108 no . 2_745
H14 H18B 3.1918 no . 2_745
H15A C16 3.0880 no . 3_666
H15A H6 2.8192 no . 4_554
H15A H16A 2.5650 no . 3_666
H15A H16B 2.7385 no . 3_666
H15B Cl1 2.7977 no . 3_666
H15B Cl2 2.8956 no . 3_666
H15B C3 2.7930 no . 3_666
H15B C4 2.8182 no . 3_666
H15B H6 2.8619 no . 4_554
H15B H16B 3.2779 no . 3_666
H16A Cl1 3.4337 no . 3_666
H16A O1 2.8646 no . 3_666
H16A C1 3.3302 no . 3_666
H16A C2 2.9751 no . 3_666
H16A C3 2.9615 no . 3_666
H16A C4 3.5982 no . 3_666
H16A C7 3.5969 no . 3_666
H16A C15 3.2719 no . 3_666
H16A C16 3.2113 no . 3_666
H16A H15A 2.5650 no . 3_666
H16A H16A 3.2725 no . 3_666
H16A H16B 2.7519 no . 3_666
H16B Cl3 3.0989 no . 2_656
H16B C15 3.1910 no . 3_666
H16B C16 3.1289 no . 3_666
H16B H15A 2.7385 no . 3_666
H16B H15B 3.2779 no . 3_666
H16B H16A 2.7519 no . 3_666
H16B H16B 3.1089 no . 3_666
H17A Cl1 3.3893 no . 4_564
H17A Cl2 3.3501 no . 4_564
H17A C2 3.5667 no . 3_666
H17A C3 3.5170 no . 3_666
H17A C4 3.3059 no . 3_666
H17A C5 3.1003 no . 3_666
H17A C6 3.1304 no . 3_666
H17A C7 3.3769 no . 3_666
H17A H6 3.5375 no . 3_666
H17B Cl2 3.4934 no . 4_564
H17B Cl3 2.8366 no . 2_656
H17B Cl5 3.0102 no . 1_565
H18A Cl1 3.1982 no . 4_564
H18A Cl3 3.5264 no . 3_666
H18A C4 3.5510 no . 3_666
H18A C5 3.5114 no . 3_666
H18A C13 3.2306 no . 2_755
H18A C14 3.1619 no . 2_755
H18A H13 2.6702 no . 2_755
H18A H14 2.5108 no . 2_755
H18B Cl5 3.5504 no . 1_565
H18B Cl6 2.8182 no . 1_565
H18B H13 3.3533 no . 2_755
H18B H14 3.1918 no . 2_755

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

#==============================================================================
# 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_Ru2-235Cl3
_database_code_depnum_ccdc_archive 'CCDC 1041311'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H38 Cl12 O10 Ru2'
_chemical_formula_moiety         'C42 H38 Cl12 O10 Ru2'
_chemical_formula_weight         1330.33
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.988(3)
_cell_length_b                   10.925(4)
_cell_length_c                   11.720(4)
_cell_angle_alpha                86.02(4)
_cell_angle_beta                 76.50(4)
_cell_angle_gamma                76.40(4)
_cell_volume                     1208.4(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5655
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.61
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662.00
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.973

#==============================================================================
# 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            11573
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             4227
_reflns_number_gt                3223
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0975
_refine_ls_wR_factor_ref         0.2707
_refine_ls_number_restraints     231
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4225
_refine_ls_number_parameters     298
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1927P)²+0.0000P] 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         7.640
_refine_diff_density_min         -1.370
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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 0.11022(5) 0.44752(5) 0.45720(5) 0.0154(3) Uani 1.0 2 d . . .
Cl1 Cl 0.3617(3) 0.7581(2) 0.3217(2) 0.0348(6) Uani 1.0 2 d . . .
Cl2 Cl 0.4457(3) 1.0034(3) 0.3608(3) 0.0404(6) Uani 1.0 2 d . . .
Cl3 Cl 0.0059(3) 1.1172(2) 0.72696(19) 0.0334(6) Uani 1.0 2 d . . .
Cl4 Cl -0.1821(2) 0.3494(2) 0.91639(17) 0.0273(5) Uani 1.0 2 d . . .
Cl5 Cl -0.0855(3) 0.2870(3) 1.15277(18) 0.0327(6) Uani 1.0 2 d . . .
Cl6 Cl 0.4284(2) 0.3576(3) 0.95059(19) 0.0368(6) Uani 1.0 2 d . . .
O1 O 0.1844(5) 0.6069(5) 0.4684(5) 0.0164(11) Uani 1.0 2 d . . .
O2 O -0.0346(5) 0.7102(5) 0.5525(5) 0.0158(11) Uani 1.0 2 d . . .
O3 O 0.1486(5) 0.3889(5) 0.6199(5) 0.0166(11) Uani 1.0 2 d . . .
O4 O -0.0705(5) 0.4933(5) 0.7049(5) 0.0173(11) Uani 1.0 2 d . . .
O5 O 0.3381(5) 0.3394(5) 0.3801(5) 0.0167(11) Uani 1.0 2 d . . .
C1 C 0.0961(8) 0.7038(7) 0.5109(7) 0.0195(14) Uani 1.0 2 d . . .
C2 C 0.1446(8) 0.8216(8) 0.5165(7) 0.0209(14) Uani 1.0 2 d . . .
C3 C 0.2638(8) 0.8520(8) 0.4395(7) 0.0236(15) Uani 1.0 2 d . . .
C4 C 0.3009(8) 0.9635(8) 0.4544(7) 0.0237(15) Uani 1.0 2 d . . .
C5 C 0.2227(9) 1.0440(8) 0.5447(7) 0.0254(16) Uani 1.0 2 d . . .
C6 C 0.1098(9) 1.0146(8) 0.6174(7) 0.0242(16) Uani 1.0 2 d . . .
C7 C 0.0678(9) 0.9042(8) 0.6045(8) 0.0247(16) Uani 1.0 2 d . . .
C8 C 0.0490(8) 0.4243(8) 0.7072(7) 0.0202(14) Uani 1.0 2 d . . .
C9 C 0.0821(8) 0.3862(8) 0.8255(7) 0.0204(15) Uani 1.0 2 d . . .
C10 C -0.0124(8) 0.3547(8) 0.9231(7) 0.0219(15) Uani 1.0 2 d . . .
C11 C 0.0299(9) 0.3263(8) 1.0277(7) 0.0266(16) Uani 1.0 2 d . . .
C12 C 0.1630(9) 0.3281(9) 1.0407(8) 0.0279(17) Uani 1.0 2 d . . .
C13 C 0.2580(9) 0.3571(8) 0.9382(7) 0.0272(17) Uani 1.0 2 d . . .
C14 C 0.2213(9) 0.3827(8) 0.8352(7) 0.0237(16) Uani 1.0 2 d . . .
C15 C 0.4495(9) 0.3434(10) 0.4399(8) 0.0349(19) Uani 1.0 2 d . . .
C16 C 0.5642(11) 0.3718(16) 0.3462(10) 0.060(3) Uani 1.0 2 d . . .
C17 C 0.5476(11) 0.3312(15) 0.2406(10) 0.059(3) Uani 1.0 2 d . . .
C18 C 0.3958(9) 0.3380(11) 0.2570(8) 0.0366(19) Uani 1.0 2 d . . .
C19 C 0.200(3) 1.0015(17) 0.9612(19) 0.110(5) Uani 1.0 2 d . . .
C20 C 0.298(2) 0.9922(16) 1.0379(17) 0.095(4) Uani 1.0 2 d . . .
C21 C 0.4477(19) 0.9975(16) 0.9608(15) 0.090(4) Uani 1.0 2 d . . .
H5 H 0.2494 1.1198 0.5548 0.0305 Uiso 1.0 2 calc R . .
H7 H -0.0137 0.8859 0.6565 0.0296 Uiso 1.0 2 calc R . .
H12 H 0.1893 0.3110 1.1141 0.0335 Uiso 1.0 2 calc R . .
H14 H 0.2894 0.3987 0.7679 0.0284 Uiso 1.0 2 calc R . .
H15A H 0.4805 0.2613 0.4782 0.0418 Uiso 1.0 2 calc R . .
H15B H 0.4168 0.4098 0.4999 0.0418 Uiso 1.0 2 calc R . .
H16A H 0.5596 0.4635 0.3420 0.0722 Uiso 1.0 2 calc R . .
H16B H 0.6570 0.3276 0.3616 0.0722 Uiso 1.0 2 calc R . .
H17A H 0.6026 0.2438 0.2241 0.0704 Uiso 1.0 2 calc R . .
H17B H 0.5800 0.3865 0.1744 0.0704 Uiso 1.0 2 calc R . .
H18A H 0.3502 0.4154 0.2192 0.0439 Uiso 1.0 2 calc R . .
H18B H 0.3805 0.2641 0.2216 0.0439 Uiso 1.0 2 calc R . .
H19A H 0.2286 0.9273 0.9112 0.1315 Uiso 1.0 2 calc R . .
H19B H 0.2006 1.0777 0.9120 0.1315 Uiso 1.0 2 calc R . .
H19C H 0.1043 1.0056 1.0092 0.1315 Uiso 1.0 2 calc R . .
H20A H 0.3039 0.9121 1.0834 0.1145 Uiso 1.0 2 calc R . .
H20B H 0.2651 1.0626 1.0939 0.1145 Uiso 1.0 2 calc R . .
H21A H 0.4847 0.9223 0.9107 0.1074 Uiso 1.0 2 calc R . .
H21B H 0.4396 1.0731 0.9089 0.1074 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2604(13) yes . 2_566
Ru1 O1 2.069(6) yes . .
Ru1 O2 2.057(6) yes . 2_566
Ru1 O3 2.061(6) yes . .
Ru1 O4 2.060(6) yes . 2_566
Ru1 O5 2.306(5) yes . .
Cl1 C3 1.734(8) yes . .
Cl2 C4 1.724(9) yes . .
Cl3 C6 1.736(8) yes . .
Cl4 C10 1.729(9) yes . .
Cl5 C11 1.737(8) yes . .
Cl6 C13 1.743(10) yes . .
O1 C1 1.255(9) yes . .
O2 C1 1.269(9) yes . .
O3 C8 1.259(8) yes . .
O4 C8 1.258(9) yes . .
O5 C15 1.456(12) yes . .
O5 C18 1.424(10) yes . .
C1 C2 1.489(13) yes . .
C2 C3 1.409(11) yes . .
C2 C7 1.378(11) yes . .
C3 C4 1.386(13) yes . .
C4 C5 1.387(11) yes . .
C5 C6 1.337(12) yes . .
C6 C7 1.394(13) yes . .
C8 C9 1.508(12) yes . .
C9 C10 1.383(11) yes . .
C9 C14 1.413(13) yes . .
C10 C11 1.381(12) yes . .
C11 C12 1.378(14) yes . .
C12 C13 1.414(11) yes . .
C13 C14 1.334(13) yes . .
C15 C16 1.466(14) yes . .
C16 C17 1.402(19) yes . .
C17 C18 1.468(15) yes . .
C19 C20 1.46(4) yes . .
C20 C21 1.56(3) yes . .
C21 C21 1.56(3) yes . 2_677
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.61(13) yes 2_566 . .
Ru1 Ru1 O2 89.81(13) yes 2_566 . 2_566
Ru1 Ru1 O3 90.17(13) yes 2_566 . .
Ru1 Ru1 O4 89.46(13) yes 2_566 . 2_566
Ru1 Ru1 O5 176.78(14) yes 2_566 . .
O1 Ru1 O2 179.38(17) yes . . 2_566
O1 Ru1 O3 89.6(3) yes . . .
O1 Ru1 O4 90.4(3) yes . . 2_566
O1 Ru1 O5 89.61(19) yes . . .
O2 Ru1 O3 90.2(3) yes 2_566 . .
O2 Ru1 O4 89.8(3) yes 2_566 . 2_566
O2 Ru1 O5 90.95(19) yes 2_566 . .
O3 Ru1 O4 179.63(18) yes . . 2_566
O3 Ru1 O5 86.70(18) yes . . .
O4 Ru1 O5 93.67(18) yes 2_566 . .
Ru1 O1 C1 117.7(6) yes . . .
Ru1 O2 C1 117.8(5) yes 2_566 . .
Ru1 O3 C8 116.6(5) yes . . .
Ru1 O4 C8 117.4(5) yes 2_566 . .
Ru1 O5 C15 119.2(5) yes . . .
Ru1 O5 C18 121.1(5) yes . . .
C15 O5 C18 108.4(6) yes . . .
O1 C1 O2 125.1(8) yes . . .
O1 C1 C2 119.3(7) yes . . .
O2 C1 C2 115.7(6) yes . . .
C1 C2 C3 124.2(7) yes . . .
C1 C2 C7 117.0(7) yes . . .
C3 C2 C7 118.8(8) yes . . .
Cl1 C3 C2 122.1(7) yes . . .
Cl1 C3 C4 118.4(6) yes . . .
C2 C3 C4 119.3(7) yes . . .
Cl2 C4 C3 120.3(6) yes . . .
Cl2 C4 C5 119.1(7) yes . . .
C3 C4 C5 120.6(8) yes . . .
C4 C5 C6 119.7(9) yes . . .
Cl3 C6 C5 120.5(7) yes . . .
Cl3 C6 C7 118.0(6) yes . . .
C5 C6 C7 121.5(8) yes . . .
C2 C7 C6 120.1(8) yes . . .
O3 C8 O4 126.4(8) yes . . .
O3 C8 C9 115.6(7) yes . . .
O4 C8 C9 117.8(6) yes . . .
C8 C9 C10 125.1(8) yes . . .
C8 C9 C14 116.4(7) yes . . .
C10 C9 C14 118.5(8) yes . . .
Cl4 C10 C9 121.3(7) yes . . .
Cl4 C10 C11 119.4(6) yes . . .
C9 C10 C11 119.3(8) yes . . .
Cl5 C11 C10 120.9(7) yes . . .
Cl5 C11 C12 115.9(7) yes . . .
C10 C11 C12 123.2(8) yes . . .
C11 C12 C13 115.8(8) yes . . .
Cl6 C13 C12 117.2(7) yes . . .
Cl6 C13 C14 120.3(7) yes . . .
C12 C13 C14 122.5(9) yes . . .
C9 C14 C13 120.6(8) yes . . .
O5 C15 C16 104.3(8) yes . . .
C15 C16 C17 107.5(12) yes . . .
C16 C17 C18 105.6(9) yes . . .
O5 C18 C17 106.9(8) yes . . .
C19 C20 C21 108.9(16) yes . . .
C20 C21 C21 110.8(15) yes . . 2_677
C4 C5 H5 120.150 no . . .
C6 C5 H5 120.143 no . . .
C2 C7 H7 119.964 no . . .
C6 C7 H7 119.953 no . . .
C11 C12 H12 122.077 no . . .
C13 C12 H12 122.083 no . . .
C9 C14 H14 119.724 no . . .
C13 C14 H14 119.725 no . . .
O5 C15 H15A 110.895 no . . .
O5 C15 H15B 110.903 no . . .
C16 C15 H15A 110.903 no . . .
C16 C15 H15B 110.907 no . . .
H15A C15 H15B 108.933 no . . .
C15 C16 H16A 110.205 no . . .
C15 C16 H16B 110.208 no . . .
C17 C16 H16A 110.212 no . . .
C17 C16 H16B 110.207 no . . .
H16A C16 H16B 108.491 no . . .
C16 C17 H17A 110.618 no . . .
C16 C17 H17B 110.608 no . . .
C18 C17 H17A 110.616 no . . .
C18 C17 H17B 110.615 no . . .
H17A C17 H17B 108.746 no . . .
O5 C18 H18A 110.337 no . . .
O5 C18 H18B 110.337 no . . .
C17 C18 H18A 110.341 no . . .
C17 C18 H18B 110.336 no . . .
H18A C18 H18B 108.573 no . . .
C20 C19 H19A 109.468 no . . .
C20 C19 H19B 109.467 no . . .
C20 C19 H19C 109.473 no . . .
H19A C19 H19B 109.470 no . . .
H19A C19 H19C 109.476 no . . .
H19B C19 H19C 109.473 no . . .
C19 C20 H20A 109.899 no . . .
C19 C20 H20B 109.901 no . . .
C21 C20 H20A 109.898 no . . .
C21 C20 H20B 109.893 no . . .
H20A C20 H20B 108.299 no . . .
C20 C21 H21A 109.488 no . . .
C20 C21 H21B 109.492 no . . .
C21 C21 H21A 109.487 no 2_677 . .
C21 C21 H21B 109.484 no 2_677 . .
H21A C21 H21B 108.061 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 Cl2 3.082(4) no . .
Cl1 O1 2.895(6) no . .
Cl1 C1 3.180(8) no . .
Cl4 Cl5 3.122(4) no . .
Cl4 O4 2.975(6) no . .
Cl4 C8 3.158(8) no . .
O1 C3 2.943(11) no . .
O1 C7 3.539(10) no . .
O1 C8 3.517(9) no . .
O1 C8 3.535(11) no . 2_566
O1 C15 3.397(10) no . .
O2 C7 2.721(12) no . .
O2 C8 3.526(9) no . .
O2 C8 3.516(11) no . 2_566
O3 C1 3.549(9) no . .
O3 C1 3.532(11) no . 2_566
O3 C10 3.575(9) no . .
O3 C14 2.777(11) no . .
O3 C15 3.196(9) no . .
O4 C1 3.540(10) no . .
O4 C1 3.523(11) no . 2_566
O4 C10 2.985(10) no . .
O4 C14 3.530(11) no . .
O4 C18 3.282(10) no . 2_566
C2 C5 2.783(13) no . .
C3 C6 2.756(11) no . .
C4 C7 2.752(12) no . .
C9 C12 2.812(13) no . .
C10 C13 2.753(13) no . .
C11 C14 2.733(11) no . .
Cl1 Cl6 3.517(4) no . 2_666
Cl2 O5 3.581(6) no . 1_565
Cl3 Cl4 3.389(4) no . 1_565
Cl3 C1 3.502(9) no . 2_576
Cl3 C2 3.481(9) no . 2_576
Cl3 C8 3.466(9) no . 1_565
Cl3 C9 3.534(10) no . 1_565
Cl3 C10 3.529(9) no . 1_565
Cl4 Cl3 3.389(4) no . 1_545
Cl4 C13 3.574(10) no . 2_567
Cl5 C7 3.424(9) no . 2_567
Cl5 C14 3.544(9) no . 2_567
Cl5 C17 3.492(11) no . 1_456
Cl6 Cl1 3.517(4) no . 2_666
Cl6 C18 3.525(10) no . 1_556
O2 C5 3.200(10) no . 2_576
O2 C6 3.518(10) no . 2_576
O4 C12 3.495(11) no . 2_567
O5 Cl2 3.581(6) no . 1_545
C1 Cl3 3.502(9) no . 2_576
C2 Cl3 3.481(9) no . 2_576
C2 C6 3.385(12) no . 2_576
C5 O2 3.200(10) no . 2_576
C6 O2 3.518(10) no . 2_576
C6 C2 3.385(12) no . 2_576
C6 C7 3.434(13) no . 2_576
C7 Cl5 3.424(9) no . 2_567
C7 C6 3.434(13) no . 2_576
C7 C7 3.424(12) no . 2_576
C8 Cl3 3.466(9) no . 1_545
C9 Cl3 3.534(10) no . 1_545
C9 C11 3.503(12) no . 2_567
C10 Cl3 3.529(9) no . 1_545
C10 C11 3.529(13) no . 2_567
C10 C12 3.451(12) no . 2_567
C11 C9 3.503(12) no . 2_567
C11 C10 3.529(13) no . 2_567
C12 O4 3.495(11) no . 2_567
C12 C10 3.451(12) no . 2_567
C13 Cl4 3.574(10) no . 2_567
C14 Cl5 3.544(9) no . 2_567
C17 Cl5 3.492(11) no . 1_654
C18 Cl6 3.525(10) no . 1_554
Ru1 H15B 3.1452 no . .
Ru1 H18A 3.2044 no . .
Cl1 H16A 3.3829 no . .
Cl2 H5 2.7888 no . .
Cl3 H5 2.7786 no . .
Cl3 H7 2.7751 no . .
Cl4 H18A 3.2549 no . 2_566
Cl5 H12 2.7476 no . .
Cl6 H12 2.8162 no . .
Cl6 H14 2.7704 no . .
O1 H15B 2.8459 no . .
O1 H18A 3.5511 no . .
O2 H7 2.4181 no . .
O3 H14 2.4965 no . .
O3 H15A 3.3566 no . .
O3 H15B 2.7729 no . .
O4 H18A 2.6907 no . 2_566
O4 H18B 3.5437 no . 2_566
O5 H16A 2.7925 no . .
O5 H16B 3.1132 no . .
O5 H17A 2.8505 no . .
O5 H17B 3.0993 no . .
C1 H7 2.5780 no . .
C3 H5 3.2657 no . .
C3 H7 3.2622 no . .
C5 H7 3.2307 no . .
C7 H5 3.2404 no . .
C8 H14 2.6091 no . .
C10 H12 3.2868 no . .
C10 H14 3.2601 no . .
C12 H14 3.2629 no . .
C14 H12 3.2665 no . .
C15 H17A 2.7772 no . .
C15 H17B 3.1292 no . .
C15 H18A 2.9740 no . .
C15 H18B 3.0297 no . .
C16 H18A 2.8147 no . .
C16 H18B 3.0640 no . .
C17 H15A 2.8046 no . .
C17 H15B 3.1088 no . .
C18 H15A 2.9210 no . .
C18 H15B 3.0714 no . .
C18 H16A 2.7486 no . .
C18 H16B 3.1070 no . .
C19 H21A 2.7053 no . .
C19 H21B 2.6173 no . .
C20 H21A 2.7510 no . 2_677
C20 H21B 2.7509 no . 2_677
C21 H19A 2.6762 no . .
C21 H19B 2.5999 no . .
C21 H19C 3.3237 no . .
C21 H20A 2.8073 no . 2_677
C21 H20B 2.7180 no . 2_677
H14 H15B 3.1060 no . .
H15A H16A 2.7923 no . .
H15A H16B 2.1989 no . .
H15A H17A 2.9445 no . .
H15A H18B 3.3793 no . .
H15B H16A 2.1947 no . .
H15B H16B 2.5612 no . .
H15B H18A 3.5001 no . .
H16A H17A 2.7483 no . .
H16A H17B 2.1367 no . .
H16A H18A 2.9585 no . .
H16B H17A 2.1395 no . .
H16B H17B 2.4852 no . .
H17A H18A 2.7757 no . .
H17A H18B 2.1840 no . .
H17B H18A 2.1828 no . .
H17B H18B 2.5886 no . .
H19A H20A 2.2962 no . .
H19A H20B 2.8210 no . .
H19A H21A 2.5440 no . .
H19A H21B 2.9193 no . .
H19B H20A 2.8214 no . .
H19B H20B 2.3510 no . .
H19B H21A 2.9414 no . .
H19B H21B 2.3675 no . .
H19C H20A 2.3458 no . .
H19C H20B 2.2914 no . .
H19C H21B 3.5127 no . .
H20A H21A 2.3929 no . .
H20A H21A 3.1022 no . 2_677
H20A H21B 2.9058 no . .
H20A H21B 2.6279 no . 2_677
H20B H21A 2.9061 no . .
H20B H21A 2.5318 no . 2_677
H20B H21B 2.4593 no . .
H20B H21B 2.9678 no . 2_677
H21A H21A 2.8975 no . 2_677
H21A H21B 2.4140 no . 2_677
H21B H21B 2.8975 no . 2_677
Cl1 H14 3.4516 no . 2_666
Cl1 H15A 3.0861 no . 2_666
Cl1 H15B 3.5137 no . 2_666
Cl1 H20A 3.2569 no . 1_554
Cl2 H5 3.3701 no . 2_676
Cl2 H15A 3.3431 no . 1_565
Cl2 H15A 3.3694 no . 2_666
Cl2 H17A 3.4789 no . 1_565
Cl2 H18B 3.1904 no . 1_565
Cl2 H21A 3.1852 no . 2_676
Cl2 H21B 3.1977 no . 2_676
Cl3 H19B 3.1808 no . .
Cl3 H19C 3.3323 no . 2_577
Cl3 H20A 3.4304 no . 2_577
Cl4 H17B 3.3644 no . 1_456
Cl4 H19A 3.5801 no . 2_567
Cl4 H20A 3.3579 no . 2_567
Cl5 H7 3.0195 no . 2_567
Cl5 H16B 3.0789 no . 1_456
Cl5 H17A 3.1697 no . 1_456
Cl5 H17B 3.2159 no . 1_456
Cl5 H19A 3.2258 no . 2_567
Cl5 H19C 3.5165 no . 1_545
Cl6 H17B 3.3869 no . 1_556
Cl6 H17B 3.0571 no . 2_666
Cl6 H18A 3.1323 no . 1_556
Cl6 H18B 3.2301 no . 1_556
Cl6 H20A 3.4570 no . 2_667
Cl6 H21A 3.3864 no . 2_667
Cl6 H21B 3.1525 no . 1_545
O1 H16B 3.0326 no . 2_666
O2 H5 2.9490 no . 2_576
O3 H5 2.9662 no . 1_545
O4 H12 2.9564 no . 2_567
O5 H5 3.1943 no . 1_545
C1 H16B 3.1126 no . 2_666
C2 H16B 2.8464 no . 2_666
C3 H15A 2.9120 no . 2_666
C3 H16B 3.0665 no . 2_666
C4 H7 3.4415 no . 2_576
C4 H15A 3.0719 no . 2_666
C5 H7 3.4349 no . 2_576
C6 H7 3.5869 no . 2_576
C7 H16B 3.3496 no . 2_666
C9 H19B 3.4638 no . 1_545
C10 H19B 3.2548 no . 1_545
C11 H19B 3.0620 no . 1_545
C11 H19C 3.4181 no . 1_545
C11 H20B 3.4316 no . 1_545
C12 H18A 3.4229 no . 1_556
C12 H18B 3.3065 no . 1_556
C12 H19B 3.1189 no . 1_545
C12 H20B 2.9149 no . 1_545
C12 H21B 3.5732 no . 1_545
C13 H17B 3.5818 no . 2_666
C13 H19B 3.2824 no . 1_545
C13 H20B 3.5808 no . 1_545
C13 H21B 3.2007 no . 1_545
C14 H16A 3.3233 no . 2_666
C14 H17B 3.5378 no . 2_666
C14 H19B 3.4318 no . 1_545
C15 H5 3.5153 no . 1_545
C15 H15B 3.4569 no . 2_666
C15 H16A 3.3978 no . 2_666
C16 H14 3.2488 no . 2_666
C16 H15B 3.1543 no . 2_666
C17 H19A 3.4651 no . 2_666
C17 H21A 3.5045 no . 2_666
C18 H12 3.0190 no . 1_554
C18 H21A 3.3844 no . 2_666
C19 H17A 3.4797 no . 2_666
C19 H19C 2.9951 no . 2_577
C20 H12 3.5079 no . 1_565
C21 H18B 3.5379 no . 2_666
H5 Cl2 3.3701 no . 2_676
H5 O2 2.9490 no . 2_576
H5 O3 2.9662 no . 1_565
H5 O5 3.1943 no . 1_565
H5 C15 3.5153 no . 1_565
H5 H15A 3.0072 no . 1_565
H7 Cl5 3.0195 no . 2_567
H7 C4 3.4415 no . 2_576
H7 C5 3.4349 no . 2_576
H7 C6 3.5869 no . 2_576
H7 H20B 3.3634 no . 2_577
H12 O4 2.9564 no . 2_567
H12 C18 3.0190 no . 1_556
H12 C20 3.5079 no . 1_545
H12 H18A 2.7165 no . 1_556
H12 H18B 2.4641 no . 1_556
H12 H19B 3.5629 no . 1_545
H12 H20B 2.6517 no . 1_545
H12 H21A 3.5972 no . 2_667
H14 Cl1 3.4516 no . 2_666
H14 C16 3.2488 no . 2_666
H14 H16A 2.4674 no . 2_666
H14 H16B 3.3583 no . 2_666
H14 H17B 3.1203 no . 2_666
H15A Cl1 3.0861 no . 2_666
H15A Cl2 3.3431 no . 1_545
H15A Cl2 3.3694 no . 2_666
H15A C3 2.9120 no . 2_666
H15A C4 3.0719 no . 2_666
H15A H5 3.0072 no . 1_545
H15B Cl1 3.5137 no . 2_666
H15B C15 3.4569 no . 2_666
H15B C16 3.1543 no . 2_666
H15B H15B 2.8618 no . 2_666
H15B H16A 2.4735 no . 2_666
H15B H16B 3.2409 no . 2_666
H16A C14 3.3233 no . 2_666
H16A C15 3.3978 no . 2_666
H16A H14 2.4674 no . 2_666
H16A H15B 2.4735 no . 2_666
H16B Cl5 3.0789 no . 1_654
H16B O1 3.0326 no . 2_666
H16B C1 3.1126 no . 2_666
H16B C2 2.8464 no . 2_666
H16B C3 3.0665 no . 2_666
H16B C7 3.3496 no . 2_666
H16B H14 3.3583 no . 2_666
H16B H15B 3.2409 no . 2_666
H17A Cl2 3.4789 no . 1_545
H17A Cl5 3.1697 no . 1_654
H17A C19 3.4797 no . 2_666
H17A H19A 2.5556 no . 2_666
H17A H21A 2.8863 no . 2_666
H17B Cl4 3.3644 no . 1_654
H17B Cl5 3.2159 no . 1_654
H17B Cl6 3.3869 no . 1_554
H17B Cl6 3.0571 no . 2_666
H17B C13 3.5818 no . 2_666
H17B C14 3.5378 no . 2_666
H17B H14 3.1203 no . 2_666
H17B H19A 3.5939 no . 2_666
H18A Cl6 3.1323 no . 1_554
H18A C12 3.4229 no . 1_554
H18A H12 2.7165 no . 1_554
H18B Cl2 3.1904 no . 1_545
H18B Cl6 3.2301 no . 1_554
H18B C12 3.3065 no . 1_554
H18B C21 3.5379 no . 2_666
H18B H12 2.4641 no . 1_554
H18B H20B 3.2978 no . 1_544
H18B H21A 2.5574 no . 2_666
H19A Cl4 3.5801 no . 2_567
H19A Cl5 3.2258 no . 2_567
H19A C17 3.4651 no . 2_666
H19A H17A 2.5556 no . 2_666
H19A H17B 3.5939 no . 2_666
H19A H19C 3.1566 no . 2_577
H19B Cl3 3.1808 no . .
H19B C9 3.4638 no . 1_565
H19B C10 3.2548 no . 1_565
H19B C11 3.0620 no . 1_565
H19B C12 3.1189 no . 1_565
H19B C13 3.2824 no . 1_565
H19B C14 3.4318 no . 1_565
H19B H12 3.5629 no . 1_565
H19B H19C 3.2906 no . 2_577
H19C Cl3 3.3323 no . 2_577
H19C Cl5 3.5165 no . 1_565
H19C C11 3.4181 no . 1_565
H19C C19 2.9951 no . 2_577
H19C H19A 3.1566 no . 2_577
H19C H19B 3.2906 no . 2_577
H19C H19C 2.1767 no . 2_577
H20A Cl1 3.2569 no . 1_556
H20A Cl3 3.4304 no . 2_577
H20A Cl4 3.3579 no . 2_567
H20A Cl6 3.4570 no . 2_667
H20B C11 3.4316 no . 1_565
H20B C12 2.9149 no . 1_565
H20B C13 3.5808 no . 1_565
H20B H7 3.3634 no . 2_577
H20B H12 2.6517 no . 1_565
H20B H18B 3.2978 no . 1_566
H21A Cl2 3.1852 no . 2_676
H21A Cl6 3.3864 no . 2_667
H21A C17 3.5045 no . 2_666
H21A C18 3.3844 no . 2_666
H21A H12 3.5972 no . 2_667
H21A H17A 2.8863 no . 2_666
H21A H18B 2.5574 no . 2_666
H21B Cl2 3.1977 no . 2_676
H21B Cl6 3.1525 no . 1_565
H21B C12 3.5732 no . 1_565
H21B C13 3.2007 no . 1_565

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

#==============================================================================
# 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_Ru2-235F3
_database_code_depnum_ccdc_archive 'CCDC 1041312'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C38 H28 F12 O10.50 Ru2'
_chemical_formula_moiety         'C38 H28 F12 O10.50 Ru2'
_chemical_formula_weight         1082.75
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.915(4)
_cell_length_b                   15.272(3)
_cell_length_c                   18.323(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.955(7)
_cell_angle_gamma                90.0000
_cell_volume                     4158.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8894
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144.00
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# 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            18981
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7262
_reflns_number_gt                6581
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1880
_refine_ls_number_restraints     609
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7260
_refine_ls_number_parameters     596
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0996P)²+23.2922P] 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         1.640
_refine_diff_density_min         -0.980
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3599 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.53(6)

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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, 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 0.53008(4) 0.18054(5) 0.44201(4) 0.0298(2) Uani 1.0 4 d . . .
Ru2 Ru 0.55313(4) 0.12909(5) 0.55803(4) 0.0302(2) Uani 1.0 4 d . . .
F1 F 0.2455(5) 0.2877(5) 0.4320(4) 0.0575(15) Uani 1.0 4 d . . .
F2 F 0.1084(5) 0.3761(5) 0.4681(4) 0.0544(15) Uani 1.0 4 d . . .
F3 F 0.2183(6) 0.3609(5) 0.7170(4) 0.0560(15) Uani 1.0 4 d . . .
F4 F 0.4324(5) -0.1445(5) 0.5504(4) 0.0519(15) Uani 1.0 4 d . . .
F5 F 0.3334(5) -0.2791(5) 0.5071(4) 0.0539(15) Uani 1.0 4 d . . .
F6 F 0.2681(6) -0.1488(6) 0.2755(5) 0.0640(17) Uani 1.0 4 d . . .
F7 F 0.8331(6) 0.0204(6) 0.5785(5) 0.0657(16) Uani 1.0 4 d . . .
F8 F 0.9732(5) -0.0700(6) 0.5465(5) 0.0628(16) Uani 1.0 4 d . . .
F9 F 0.8864(6) -0.0412(6) 0.2958(5) 0.0652(16) Uani 1.0 4 d . . .
F10 F 0.6545(6) 0.4533(6) 0.4456(5) 0.0720(18) Uani 1.0 4 d . . .
F11 F 0.7463(6) 0.5898(5) 0.4902(5) 0.0641(17) Uani 1.0 4 d . . .
F12 F 0.8234(6) 0.4593(5) 0.7169(5) 0.0666(17) Uani 1.0 4 d . . .
O1 O 0.4128(5) 0.2383(5) 0.4690(4) 0.0296(11) Uani 1.0 4 d . . .
O2 O 0.4350(5) 0.1872(5) 0.5844(4) 0.0315(11) Uani 1.0 4 d . . .
O3 O 0.4607(5) 0.0671(5) 0.4122(4) 0.0327(11) Uani 1.0 4 d . . .
O4 O 0.4826(5) 0.0179(5) 0.5273(4) 0.0310(11) Uani 1.0 4 d . . .
O5 O 0.6488(5) 0.1219(5) 0.4169(5) 0.0348(12) Uani 1.0 4 d . . .
O6 O 0.6704(5) 0.0717(5) 0.5328(4) 0.0349(12) Uani 1.0 4 d . . .
O7 O 0.5999(5) 0.2929(5) 0.4723(4) 0.0344(12) Uani 1.0 4 d . . .
O8 O 0.6233(5) 0.2413(5) 0.5877(5) 0.0363(12) Uani 1.0 4 d . . .
O9 O 0.4983(7) 0.2405(7) 0.3273(6) 0.0645(17) Uani 1.0 4 d . . .
O10 O 0.5877(5) 0.0685(6) 0.6726(5) 0.0435(12) Uani 1.0 4 d . . .
O11 O 0.4865(18) 0.3170(19) 0.7973(16) 0.100(5) Uani 0.5000 4 d . . .
C1 C 0.3903(7) 0.2308(7) 0.5340(6) 0.0323(10) Uani 1.0 4 d . . .
C2 C 0.3081(7) 0.2767(7) 0.5541(6) 0.0381(10) Uani 1.0 4 d . . .
C3 C 0.2427(8) 0.3065(8) 0.5029(7) 0.0430(11) Uani 1.0 4 d . . .
C4 C 0.1697(8) 0.3508(9) 0.5231(7) 0.0450(11) Uani 1.0 4 d . . .
C5 C 0.1578(9) 0.3703(8) 0.5931(7) 0.0453(12) Uani 1.0 4 d . . .
C6 C 0.2262(8) 0.3424(8) 0.6444(7) 0.0443(12) Uani 1.0 4 d . . .
C7 C 0.2987(8) 0.2956(8) 0.6273(7) 0.0410(11) Uani 1.0 4 d . . .
C8 C 0.4512(7) 0.0105(7) 0.4611(6) 0.0336(10) Uani 1.0 4 d . . .
C9 C 0.3997(8) -0.0720(7) 0.4384(6) 0.0379(10) Uani 1.0 4 d . . .
C10 C 0.3930(9) -0.1408(8) 0.4827(7) 0.0407(11) Uani 1.0 4 d . . .
C11 C 0.3392(9) -0.2117(8) 0.4599(7) 0.0438(12) Uani 1.0 4 d . . .
C12 C 0.2986(9) -0.2160(8) 0.3893(7) 0.0450(13) Uani 1.0 4 d . . .
C13 C 0.3065(9) -0.1469(8) 0.3475(7) 0.0464(12) Uani 1.0 4 d . . .
C14 C 0.3572(8) -0.0741(8) 0.3684(7) 0.0424(12) Uani 1.0 4 d . . .
C15 C 0.6935(7) 0.0801(7) 0.4692(7) 0.0372(10) Uani 1.0 4 d . . .
C16 C 0.7807(8) 0.0356(8) 0.4526(7) 0.0437(11) Uani 1.0 4 d . . .
C17 C 0.8406(9) 0.0065(9) 0.5067(8) 0.0494(12) Uani 1.0 4 d . . .
C18 C 0.9169(9) -0.0410(9) 0.4907(8) 0.0518(12) Uani 1.0 4 d . . .
C19 C 0.9333(9) -0.0605(9) 0.4222(7) 0.0513(13) Uani 1.0 4 d . . .
C20 C 0.8719(9) -0.0253(9) 0.3677(8) 0.0510(12) Uani 1.0 4 d . . .
C21 C 0.7980(8) 0.0216(9) 0.3816(7) 0.0475(12) Uani 1.0 4 d . . .
C22 C 0.6313(8) 0.2980(7) 0.5385(7) 0.0379(11) Uani 1.0 4 d . . .
C23 C 0.6823(9) 0.3820(8) 0.5622(7) 0.0438(11) Uani 1.0 4 d . . .
C24 C 0.6907(9) 0.4507(8) 0.5156(8) 0.0494(12) Uani 1.0 4 d . . .
C25 C 0.7391(9) 0.5227(8) 0.5392(8) 0.0510(13) Uani 1.0 4 d . . .
C26 C 0.7843(9) 0.5276(9) 0.6055(8) 0.0504(13) Uani 1.0 4 d . . .
C27 C 0.7747(9) 0.4577(9) 0.6514(8) 0.0509(13) Uani 1.0 4 d . . .
C28 C 0.7286(9) 0.3859(8) 0.6301(7) 0.0470(13) Uani 1.0 4 d . . .
C29 C 0.4157(11) 0.2302(12) 0.2865(8) 0.0693(18) Uani 1.0 4 d . . .
C30 C 0.4297(11) 0.2557(12) 0.2085(8) 0.0731(18) Uani 1.0 4 d . . .
C31 C 0.5181(11) 0.2987(12) 0.2126(8) 0.0730(18) Uani 1.0 4 d . . .
C32 C 0.5623(11) 0.2770(12) 0.2824(8) 0.0695(18) Uani 1.0 4 d . . .
C33 C 0.5239(8) 0.0695(9) 0.7249(6) 0.0467(14) Uani 1.0 4 d . . .
C34 C 0.5787(8) 0.0875(9) 0.7979(7) 0.0492(14) Uani 1.0 4 d . . .
C35 C 0.6608(8) 0.1365(9) 0.7757(7) 0.0490(14) Uani 1.0 4 d . . .
C36 C 0.6782(8) 0.0885(9) 0.7075(7) 0.0464(14) Uani 1.0 4 d . . .
C37 C 0.524(3) 0.368(3) 0.736(3) 0.100(5) Uani 0.5000 4 d . . .
C38 C 0.550(3) 0.348(3) 0.869(3) 0.100(5) Uani 0.5000 4 d . . .
C39 C 0.628(6) 0.356(7) 0.764(5) 0.100(5) Uani 0.2500 4 d . . .
C40 C 0.586(6) 0.434(7) 0.779(5) 0.100(5) Uani 0.2500 4 d . . .
C41 C 0.615(3) 0.385(3) 0.825(3) 0.100(5) Uani 0.5000 4 d . . .
H5 H 0.1064 0.4009 0.6067 0.0544 Uiso 1.0 4 calc R . .
H7 H 0.3423 0.2760 0.6646 0.0492 Uiso 1.0 4 calc R . .
H12 H 0.2664 -0.2665 0.3718 0.0540 Uiso 1.0 4 calc R . .
H14 H 0.3628 -0.0267 0.3355 0.0509 Uiso 1.0 4 calc R . .
H19 H 0.9829 -0.0956 0.4111 0.0616 Uiso 1.0 4 calc R . .
H21 H 0.7588 0.0444 0.3424 0.0570 Uiso 1.0 4 calc R . .
H26 H 0.8208 0.5766 0.6200 0.0604 Uiso 1.0 4 calc R . .
H28 H 0.7278 0.3372 0.6623 0.0564 Uiso 1.0 4 calc R . .
H29A H 0.3697 0.2683 0.3061 0.0832 Uiso 1.0 4 calc R . .
H29B H 0.3952 0.1687 0.2886 0.0832 Uiso 1.0 4 calc R . .
H30A H 0.4291 0.2032 0.1767 0.0878 Uiso 1.0 4 calc R . .
H30B H 0.3819 0.2963 0.1887 0.0878 Uiso 1.0 4 calc R . .
H31A H 0.5535 0.2775 0.1728 0.0876 Uiso 1.0 4 calc R . .
H31B H 0.5109 0.3630 0.2077 0.0876 Uiso 1.0 4 calc R . .
H32A H 0.6109 0.2342 0.2764 0.0834 Uiso 1.0 4 calc R . .
H32B H 0.5895 0.3302 0.3060 0.0834 Uiso 1.0 4 calc R . .
H33A H 0.4925 0.0125 0.7261 0.0560 Uiso 1.0 4 calc R . .
H33B H 0.4787 0.1162 0.7137 0.0560 Uiso 1.0 4 calc R . .
H34A H 0.5441 0.1238 0.8304 0.0591 Uiso 1.0 4 calc R . .
H34B H 0.5964 0.0322 0.8234 0.0591 Uiso 1.0 4 calc R . .
H35A H 0.6473 0.1991 0.7658 0.0588 Uiso 1.0 4 calc R . .
H35B H 0.7122 0.1317 0.8135 0.0588 Uiso 1.0 4 calc R . .
H36A H 0.7123 0.1254 0.6752 0.0557 Uiso 1.0 4 calc R . .
H36B H 0.7125 0.0340 0.7191 0.0557 Uiso 1.0 4 calc R . .
H38A H 0.5211 0.3914 0.8996 0.1203 Uiso 0.5000 4 calc R . .
H38B H 0.5739 0.2980 0.9001 0.1203 Uiso 0.5000 4 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 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru2 2.2646(11) yes . .
Ru1 O1 2.057(7) yes . .
Ru1 O3 2.067(7) yes . .
Ru1 O5 2.071(8) yes . .
Ru1 O7 2.058(7) yes . .
Ru1 O9 2.304(10) yes . .
Ru2 O2 2.066(8) yes . .
Ru2 O4 2.051(7) yes . .
Ru2 O6 2.044(8) yes . .
Ru2 O8 2.057(8) yes . .
Ru2 O10 2.312(8) yes . .
F1 C3 1.335(15) yes . .
F2 C4 1.358(14) yes . .
F3 C6 1.374(15) yes . .
F4 C10 1.326(14) yes . .
F5 C11 1.351(14) yes . .
F6 C13 1.392(15) yes . .
F7 C17 1.346(16) yes . .
F8 C18 1.341(15) yes . .
F9 C20 1.375(16) yes . .
F10 C24 1.347(16) yes . .
F11 C25 1.373(16) yes . .
F12 C27 1.349(15) yes . .
O1 C1 1.270(13) yes . .
O2 C1 1.279(12) yes . .
O3 C8 1.261(13) yes . .
O4 C8 1.266(12) yes . .
O5 C15 1.288(13) yes . .
O6 C15 1.250(14) yes . .
O7 C22 1.264(14) yes . .
O8 C22 1.263(14) yes . .
O9 C29 1.393(18) yes . .
O9 C32 1.43(2) yes . .
O10 C33 1.408(14) yes . .
O10 C36 1.474(14) yes . .
O11 C37 1.51(6) yes . .
O11 C38 1.63(5) yes . .
C1 C2 1.486(15) yes . .
C2 C3 1.370(16) yes . .
C2 C7 1.390(17) yes . .
C3 C4 1.360(18) yes . .
C4 C5 1.344(18) yes . .
C5 C6 1.393(17) yes . .
C6 C7 1.356(17) yes . .
C8 C9 1.516(15) yes . .
C9 C10 1.337(16) yes . .
C9 C14 1.381(16) yes . .
C10 C11 1.391(17) yes . .
C11 C12 1.382(17) yes . .
C12 C13 1.316(18) yes . .
C13 C14 1.380(17) yes . .
C15 C16 1.521(16) yes . .
C16 C17 1.350(17) yes . .
C16 C21 1.366(18) yes . .
C17 C18 1.402(19) yes . .
C18 C19 1.333(19) yes . .
C19 C20 1.402(18) yes . .
C20 C21 1.358(18) yes . .
C22 C23 1.535(16) yes . .
C23 C24 1.365(18) yes . .
C23 C28 1.371(18) yes . .
C24 C25 1.366(18) yes . .
C25 C26 1.340(19) yes . .
C26 C27 1.373(19) yes . .
C27 C28 1.335(18) yes . .
C29 C30 1.51(2) yes . .
C30 C31 1.47(3) yes . .
C31 C32 1.43(2) yes . .
C33 C34 1.532(16) yes . .
C34 C35 1.520(18) yes . .
C35 C36 1.491(18) yes . .
C37 C39 1.60(9) yes . .
C37 C40 1.54(10) yes . .
C38 C41 1.43(7) yes . .
C39 C40 1.38(13) yes . .
C39 C41 1.22(11) yes . .
C40 C41 1.19(10) yes . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru2 Ru1 O1 89.2(2) yes . . .
Ru2 Ru1 O3 89.4(2) yes . . .
Ru2 Ru1 O5 89.7(3) yes . . .
Ru2 Ru1 O7 90.2(2) yes . . .
Ru2 Ru1 O9 175.4(3) yes . . .
O1 Ru1 O3 90.4(3) yes . . .
O1 Ru1 O5 178.9(3) yes . . .
O1 Ru1 O7 89.9(3) yes . . .
O1 Ru1 O9 86.4(4) yes . . .
O3 Ru1 O5 89.8(3) yes . . .
O3 Ru1 O7 179.5(3) yes . . .
O3 Ru1 O9 91.9(4) yes . . .
O5 Ru1 O7 89.9(3) yes . . .
O5 Ru1 O9 94.7(4) yes . . .
O7 Ru1 O9 88.5(4) yes . . .
Ru1 Ru2 O2 90.4(2) yes . . .
Ru1 Ru2 O4 89.81(19) yes . . .
Ru1 Ru2 O6 90.0(2) yes . . .
Ru1 Ru2 O8 89.5(3) yes . . .
Ru1 Ru2 O10 174.5(2) yes . . .
O2 Ru2 O4 89.6(3) yes . . .
O2 Ru2 O6 179.5(3) yes . . .
O2 Ru2 O8 90.3(3) yes . . .
O2 Ru2 O10 95.0(3) yes . . .
O4 Ru2 O6 90.7(3) yes . . .
O4 Ru2 O8 179.3(3) yes . . .
O4 Ru2 O10 89.3(3) yes . . .
O6 Ru2 O8 89.5(3) yes . . .
O6 Ru2 O10 84.6(3) yes . . .
O8 Ru2 O10 91.4(3) yes . . .
Ru1 O1 C1 119.1(6) yes . . .
Ru2 O2 C1 117.2(7) yes . . .
Ru1 O3 C8 118.0(7) yes . . .
Ru2 O4 C8 118.3(7) yes . . .
Ru1 O5 C15 116.5(8) yes . . .
Ru2 O6 C15 118.5(7) yes . . .
Ru1 O7 C22 116.6(7) yes . . .
Ru2 O8 C22 117.4(7) yes . . .
Ru1 O9 C29 123.2(9) yes . . .
Ru1 O9 C32 125.9(9) yes . . .
C29 O9 C32 109.9(11) yes . . .
Ru2 O10 C33 120.1(7) yes . . .
Ru2 O10 C36 115.8(7) yes . . .
C33 O10 C36 110.6(9) yes . . .
C37 O11 C38 103(3) yes . . .
O1 C1 O2 124.0(10) yes . . .
O1 C1 C2 118.7(9) yes . . .
O2 C1 C2 117.2(10) yes . . .
C1 C2 C3 122.7(11) yes . . .
C1 C2 C7 119.4(10) yes . . .
C3 C2 C7 117.8(11) yes . . .
F1 C3 C2 121.0(11) yes . . .
F1 C3 C4 117.7(11) yes . . .
C2 C3 C4 121.1(12) yes . . .
F2 C4 C3 116.3(11) yes . . .
F2 C4 C5 120.7(11) yes . . .
C3 C4 C5 123.0(12) yes . . .
C4 C5 C6 115.3(12) yes . . .
F3 C6 C5 118.1(11) yes . . .
F3 C6 C7 118.0(11) yes . . .
C5 C6 C7 123.9(12) yes . . .
C2 C7 C6 118.8(11) yes . . .
O3 C8 O4 124.4(9) yes . . .
O3 C8 C9 117.3(9) yes . . .
O4 C8 C9 118.2(9) yes . . .
C8 C9 C10 123.3(10) yes . . .
C8 C9 C14 117.1(10) yes . . .
C10 C9 C14 119.6(11) yes . . .
F4 C10 C9 123.4(11) yes . . .
F4 C10 C11 116.4(11) yes . . .
C9 C10 C11 120.1(11) yes . . .
F5 C11 C10 117.9(11) yes . . .
F5 C11 C12 121.0(11) yes . . .
C10 C11 C12 120.9(12) yes . . .
C11 C12 C13 117.0(12) yes . . .
F6 C13 C12 119.0(11) yes . . .
F6 C13 C14 116.8(11) yes . . .
C12 C13 C14 124.0(12) yes . . .
C9 C14 C13 118.3(11) yes . . .
O5 C15 O6 125.3(10) yes . . .
O5 C15 C16 118.0(10) yes . . .
O6 C15 C16 116.7(10) yes . . .
C15 C16 C17 121.5(12) yes . . .
C15 C16 C21 119.6(11) yes . . .
C17 C16 C21 118.8(12) yes . . .
F7 C17 C16 124.1(12) yes . . .
F7 C17 C18 115.0(11) yes . . .
C16 C17 C18 120.9(13) yes . . .
F8 C18 C17 118.5(12) yes . . .
F8 C18 C19 119.4(12) yes . . .
C17 C18 C19 122.1(12) yes . . .
C18 C19 C20 115.1(13) yes . . .
F9 C20 C19 117.9(12) yes . . .
F9 C20 C21 118.0(11) yes . . .
C19 C20 C21 124.1(13) yes . . .
C16 C21 C20 118.9(12) yes . . .
O7 C22 O8 126.3(10) yes . . .
O7 C22 C23 117.2(10) yes . . .
O8 C22 C23 116.5(10) yes . . .
C22 C23 C24 122.4(11) yes . . .
C22 C23 C28 119.4(11) yes . . .
C24 C23 C28 117.9(11) yes . . .
F10 C24 C23 124.5(12) yes . . .
F10 C24 C25 115.8(12) yes . . .
C23 C24 C25 119.7(13) yes . . .
F11 C25 C24 117.6(12) yes . . .
F11 C25 C26 119.3(12) yes . . .
C24 C25 C26 122.9(13) yes . . .
C25 C26 C27 116.2(12) yes . . .
F12 C27 C26 117.0(11) yes . . .
F12 C27 C28 119.9(12) yes . . .
C26 C27 C28 122.6(13) yes . . .
C23 C28 C27 120.4(12) yes . . .
O9 C29 C30 106.9(13) yes . . .
C29 C30 C31 105.2(13) yes . . .
C30 C31 C32 106.5(14) yes . . .
O9 C32 C31 109.1(13) yes . . .
O10 C33 C34 104.7(9) yes . . .
C33 C34 C35 103.6(10) yes . . .
C34 C35 C36 100.6(10) yes . . .
O10 C36 C35 104.2(9) yes . . .
O11 C37 C39 96(5) yes . . .
O11 C37 C40 102(5) yes . . .
C39 C37 C40 52(5) yes . . .
O11 C38 C41 91(3) yes . . .
C37 C39 C40 62(5) yes . . .
C37 C39 C41 91(6) yes . . .
C40 C39 C41 54(6) yes . . .
C37 C40 C39 66(6) yes . . .
C37 C40 C41 96(7) yes . . .
C39 C40 C41 56(6) yes . . .
C38 C41 C39 123(6) yes . . .
C38 C41 C40 116(6) yes . . .
C39 C41 C40 70(7) yes . . .
C4 C5 H5 122.377 no . . .
C6 C5 H5 122.370 no . . .
C2 C7 H7 120.606 no . . .
C6 C7 H7 120.615 no . . .
C11 C12 H12 121.512 no . . .
C13 C12 H12 121.517 no . . .
C9 C14 H14 120.864 no . . .
C13 C14 H14 120.874 no . . .
C18 C19 H19 122.471 no . . .
C20 C19 H19 122.475 no . . .
C16 C21 H21 120.549 no . . .
C20 C21 H21 120.533 no . . .
C25 C26 H26 121.921 no . . .
C27 C26 H26 121.919 no . . .
C23 C28 H28 119.778 no . . .
C27 C28 H28 119.780 no . . .
O9 C29 H29A 110.358 no . . .
O9 C29 H29B 110.344 no . . .
C30 C29 H29A 110.341 no . . .
C30 C29 H29B 110.344 no . . .
H29A C29 H29B 108.583 no . . .
C29 C30 H30A 110.705 no . . .
C29 C30 H30B 110.705 no . . .
C31 C30 H30A 110.682 no . . .
C31 C30 H30B 110.690 no . . .
H30A C30 H30B 108.798 no . . .
C30 C31 H31A 110.430 no . . .
C30 C31 H31B 110.424 no . . .
C32 C31 H31A 110.416 no . . .
C32 C31 H31B 110.411 no . . .
H31A C31 H31B 108.624 no . . .
O9 C32 H32A 109.846 no . . .
O9 C32 H32B 109.866 no . . .
C31 C32 H32A 109.859 no . . .
C31 C32 H32B 109.859 no . . .
H32A C32 H32B 108.286 no . . .
O10 C33 H33A 110.805 no . . .
O10 C33 H33B 110.814 no . . .
C34 C33 H33A 110.801 no . . .
C34 C33 H33B 110.797 no . . .
H33A C33 H33B 108.862 no . . .
C33 C34 H34A 111.035 no . . .
C33 C34 H34B 111.038 no . . .
C35 C34 H34A 111.027 no . . .
C35 C34 H34B 111.028 no . . .
H34A C34 H34B 109.013 no . . .
C34 C35 H35A 111.646 no . . .
C34 C35 H35B 111.653 no . . .
C36 C35 H35A 111.637 no . . .
C36 C35 H35B 111.644 no . . .
H35A C35 H35B 109.424 no . . .
O10 C36 H36A 110.910 no . . .
O10 C36 H36B 110.903 no . . .
C35 C36 H36A 110.909 no . . .
C35 C36 H36B 110.914 no . . .
H36A C36 H36B 108.931 no . . .
O11 C38 H38A 113.403 no . . .
O11 C38 H38B 113.407 no . . .
C41 C38 H38A 113.390 no . . .
C41 C38 H38B 113.402 no . . .
H38A C38 H38B 110.713 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 F2 2.583(11) no . .
F1 O1 2.640(10) no . .
F1 C1 2.867(12) no . .
F1 C5 3.562(15) no . .
F2 C2 3.584(13) no . .
F2 C6 3.579(14) no . .
F3 C4 3.567(15) no . .
F4 F5 2.614(10) no . .
F4 O4 2.634(10) no . .
F4 C8 2.905(13) no . .
F4 C12 3.587(14) no . .
F4 C14 3.590(14) no . .
F5 C9 3.575(13) no . .
F5 C13 3.548(15) no . .
F6 C11 3.585(15) no . .
F7 F8 2.613(12) no . .
F7 O6 2.618(11) no . .
F7 C15 2.908(13) no . .
F7 C19 3.564(16) no . .
F7 C36 3.598(15) no . .
F8 C16 3.598(14) no . .
F8 C20 3.554(15) no . .
F9 C16 3.592(15) no . .
F9 C18 3.561(16) no . .
F10 F11 2.588(12) no . .
F10 O7 2.640(11) no . .
F10 C22 2.956(14) no . .
F10 C26 3.555(16) no . .
F11 C23 3.597(14) no . .
F11 C27 3.571(16) no . .
F12 C23 3.582(15) no . .
F12 C25 3.523(16) no . .
O1 C3 2.860(14) no . .
O1 C7 3.595(14) no . .
O1 C8 3.530(12) no . .
O1 C22 3.515(13) no . .
O1 C29 3.350(16) no . .
O2 C7 2.787(14) no . .
O2 C8 3.540(13) no . .
O2 C22 3.545(14) no . .
O2 C33 3.320(14) no . .
O3 C1 3.570(13) no . .
O3 C14 2.732(14) no . .
O3 C15 3.545(13) no . .
O3 C29 3.419(18) no . .
O4 C1 3.539(12) no . .
O4 C10 2.852(14) no . .
O4 C15 3.537(13) no . .
O5 C8 3.556(13) no . .
O5 C21 2.822(15) no . .
O5 C22 3.516(14) no . .
O5 C32 3.577(18) no . .
O6 C8 3.541(13) no . .
O6 C17 2.805(15) no . .
O6 C21 3.577(15) no . .
O6 C22 3.507(13) no . .
O6 C36 3.203(14) no . .
O7 C1 3.544(13) no . .
O7 C15 3.539(13) no . .
O7 C24 2.843(15) no . .
O7 C32 3.485(16) no . .
O8 C1 3.533(13) no . .
O8 C15 3.502(14) no . .
O8 C28 2.781(14) no . .
O8 C36 3.260(15) no . .
C2 C5 2.802(17) no . .
C3 C6 2.682(18) no . .
C4 C7 2.724(17) no . .
C9 C12 2.772(17) no . .
C10 C13 2.695(18) no . .
C11 C14 2.717(17) no . .
C16 C19 2.804(18) no . .
C17 C20 2.67(2) no . .
C18 C21 2.729(18) no . .
C23 C26 2.771(18) no . .
C24 C27 2.690(19) no . .
C25 C28 2.685(18) no . .
F1 F11 3.205(11) no . 3_445
F1 C35 3.241(14) no . 4_454
F2 F4 3.154(11) no . 3_455
F2 O4 3.120(10) no . 3_455
F2 O6 3.316(10) no . 3_455
F2 C8 3.111(13) no . 3_455
F2 C9 3.214(13) no . 3_455
F2 C10 3.258(15) no . 3_455
F2 C15 3.364(13) no . 3_455
F2 C16 3.570(14) no . 3_455
F2 C34 3.160(14) no . 4_454
F3 F6 3.472(11) no . 2_555
F3 C32 3.430(19) no . 4_455
F3 C36 3.528(15) no . 3_455
F4 F2 3.154(11) no . 3_545
F4 C5 3.392(15) no . 3_545
F4 C27 3.485(16) no . 3_445
F4 C28 3.516(16) no . 3_445
F4 C30 3.362(17) no . 2_555
F5 F7 3.330(11) no . 3_445
F5 O5 3.436(11) no . 3_445
F5 O6 3.394(10) no . 3_445
F5 O8 3.592(11) no . 3_445
F5 C15 3.034(13) no . 3_445
F5 C16 3.080(14) no . 3_445
F5 C17 3.276(15) no . 3_445
F5 C22 3.332(14) no . 3_445
F5 C23 3.541(14) no . 3_445
F6 F3 3.472(11) no . 2_554
F6 F12 3.218(12) no . 4_454
F6 C7 3.581(15) no . 2_554
F6 C32 3.285(19) no . 3_445
F7 F5 3.330(11) no . 3_555
F7 C5 3.505(15) no . 3_545
F7 C6 3.424(15) no . 3_545
F7 C7 3.596(15) no . 3_545
F8 F10 3.423(13) no . 3_545
F8 O1 3.343(11) no . 3_545
F8 O7 3.201(11) no . 3_545
F8 C1 3.284(13) no . 3_545
F8 C2 3.409(14) no . 3_545
F8 C22 3.116(14) no . 3_545
F8 C23 3.193(15) no . 3_545
F8 C24 3.356(16) no . 3_545
F9 C29 3.52(2) no . 3_545
F9 C30 3.57(2) no . 3_545
F9 C31 3.56(2) no . 3_545
F9 C36 3.452(14) no . 2_554
F9 C37 3.58(5) no . 4_554
F9 C40 3.44(9) no . 4_554
F10 F8 3.423(13) no . 3_455
F10 C12 3.571(16) no . 3_555
F10 C13 3.380(17) no . 3_555
F10 C14 3.473(16) no . 3_555
F10 C19 3.297(16) no . 3_455
F10 C40 3.58(9) no . 2_564
F10 C41 3.34(5) no . 2_564
F11 F1 3.205(11) no . 3_555
F11 O1 3.410(11) no . 3_555
F11 O2 3.504(11) no . 3_555
F11 C1 3.098(13) no . 3_555
F11 C2 3.191(13) no . 3_555
F11 C3 3.318(14) no . 3_555
F11 C8 3.372(14) no . 3_555
F11 C9 3.551(14) no . 3_555
F11 C41 3.49(5) no . 2_564
F12 F6 3.218(12) no . 4_555
F12 C14 3.285(14) no . 4_555
F12 C29 3.406(19) no . 4_555
F12 C33 3.423(15) no . 3_555
F12 C39 3.49(9) no . .
O1 F8 3.343(11) no . 3_455
O1 F11 3.410(11) no . 3_445
O1 C18 3.394(15) no . 3_455
O1 C19 3.212(15) no . 3_455
O2 F11 3.504(11) no . 3_445
O2 C26 3.361(15) no . 3_445
O4 F2 3.120(10) no . 3_545
O4 C5 3.580(14) no . 3_545
O4 C26 3.400(16) no . 3_445
O5 F5 3.436(11) no . 3_555
O5 C12 3.401(15) no . 3_555
O6 F2 3.316(10) no . 3_545
O6 F5 3.394(10) no . 3_555
O6 C4 3.379(15) no . 3_545
O6 C5 3.280(14) no . 3_545
O7 F8 3.201(11) no . 3_455
O7 C11 3.598(15) no . 3_555
O7 C12 3.449(15) no . 3_555
O7 C19 3.412(15) no . 3_455
O8 F5 3.592(11) no . 3_555
O10 C5 3.556(15) no . 3_545
C1 F8 3.284(13) no . 3_455
C1 F11 3.098(13) no . 3_445
C2 F8 3.409(14) no . 3_455
C2 F11 3.191(13) no . 3_445
C2 C18 3.472(17) no . 3_455
C3 F11 3.318(14) no . 3_445
C3 C17 3.384(18) no . 3_455
C3 C18 3.510(18) no . 3_455
C4 O6 3.379(15) no . 3_455
C4 C16 3.570(18) no . 3_455
C4 C17 3.517(18) no . 3_455
C5 F4 3.392(15) no . 3_455
C5 F7 3.505(15) no . 3_455
C5 O4 3.580(14) no . 3_455
C5 O6 3.280(14) no . 3_455
C5 O10 3.556(15) no . 3_455
C6 F7 3.424(15) no . 3_455
C7 F6 3.581(15) no . 2_555
C7 F7 3.596(15) no . 3_455
C8 F2 3.111(13) no . 3_545
C8 F11 3.372(14) no . 3_445
C8 C25 3.589(18) no . 3_445
C9 F2 3.214(13) no . 3_545
C9 F11 3.551(14) no . 3_445
C9 C24 3.549(18) no . 3_445
C9 C25 3.465(18) no . 3_445
C10 F2 3.258(15) no . 3_545
C10 C23 3.592(18) no . 3_445
C10 C24 3.425(19) no . 3_445
C11 O7 3.598(15) no . 3_445
C11 C22 3.533(17) no . 3_445
C11 C23 3.434(18) no . 3_445
C11 C24 3.534(18) no . 3_445
C12 F10 3.571(16) no . 3_445
C12 O5 3.401(15) no . 3_445
C12 O7 3.449(15) no . 3_445
C13 F10 3.380(17) no . 3_445
C14 F10 3.473(16) no . 3_445
C14 F12 3.285(14) no . 4_454
C15 F2 3.364(13) no . 3_545
C15 F5 3.034(13) no . 3_555
C16 F2 3.570(14) no . 3_545
C16 F5 3.080(14) no . 3_555
C16 C4 3.570(18) no . 3_545
C17 F5 3.276(15) no . 3_555
C17 C3 3.384(18) no . 3_545
C17 C4 3.517(18) no . 3_545
C18 O1 3.394(15) no . 3_545
C18 C2 3.472(17) no . 3_545
C18 C3 3.510(18) no . 3_545
C19 F10 3.297(16) no . 3_545
C19 O1 3.212(15) no . 3_545
C19 O7 3.412(15) no . 3_545
C22 F5 3.332(14) no . 3_555
C22 F8 3.116(14) no . 3_455
C22 C11 3.533(17) no . 3_555
C23 F5 3.541(14) no . 3_555
C23 F8 3.193(15) no . 3_455
C23 C10 3.592(18) no . 3_555
C23 C11 3.434(18) no . 3_555
C24 F8 3.356(16) no . 3_455
C24 C9 3.549(18) no . 3_555
C24 C10 3.425(19) no . 3_555
C24 C11 3.534(18) no . 3_555
C25 C8 3.589(18) no . 3_555
C25 C9 3.465(18) no . 3_555
C26 O2 3.361(15) no . 3_555
C26 O4 3.400(16) no . 3_555
C27 F4 3.485(16) no . 3_555
C27 C39 3.50(10) no . .
C28 F4 3.516(16) no . 3_555
C28 C39 3.02(10) no . .
C29 F9 3.52(2) no . 3_455
C29 F12 3.406(19) no . 4_454
C30 F4 3.362(17) no . 2_554
C30 F9 3.57(2) no . 3_455
C31 F9 3.56(2) no . 3_455
C32 F3 3.430(19) no . 4_554
C32 F6 3.285(19) no . 3_555
C33 F12 3.423(15) no . 3_445
C34 F2 3.160(14) no . 4_555
C35 F1 3.241(14) no . 4_555
C35 C39 3.40(10) no . .
C36 F3 3.528(15) no . 3_545
C36 F9 3.452(14) no . 2_555
C37 F9 3.58(5) no . 4_455
C39 F12 3.49(9) no . .
C39 C27 3.50(10) no . .
C39 C28 3.02(10) no . .
C39 C35 3.40(10) no . .
C40 F9 3.44(9) no . 4_455
C40 F10 3.58(9) no . 2_565
C41 F10 3.34(5) no . 2_565
C41 F11 3.49(5) no . 2_565
Ru1 H29A 3.5621 no . .
Ru1 H29B 3.3173 no . .
Ru1 H32A 3.4588 no . .
Ru1 H32B 3.5504 no . .
Ru2 H33B 3.1545 no . .
Ru2 H36A 3.0601 no . .
F1 H29A 3.0942 no . .
F2 H5 2.5715 no . .
F3 H5 2.5809 no . .
F3 H7 2.5162 no . .
F5 H12 2.5985 no . .
F6 H12 2.5208 no . .
F6 H14 2.5316 no . .
F7 H36A 3.0828 no . .
F7 H36B 3.2737 no . .
F8 H19 2.5283 no . .
F9 H19 2.5884 no . .
F9 H21 2.5184 no . .
F10 H32B 3.2551 no . .
F11 H26 2.5456 no . .
F12 H26 2.5190 no . .
F12 H28 2.5042 no . .
O1 H29A 3.0333 no . .
O1 H29B 3.4615 no . .
O2 H7 2.5025 no . .
O2 H33B 2.6353 no . .
O3 H14 2.4096 no . .
O3 H29B 2.8472 no . .
O5 H21 2.5185 no . .
O5 H32A 3.1038 no . .
O6 H36A 2.7540 no . .
O6 H36B 3.4660 no . .
O7 H32B 3.0923 no . .
O8 H28 2.4641 no . .
O8 H35A 3.3149 no . .
O8 H36A 2.6638 no . .
O9 H30A 2.9178 no . .
O9 H30B 3.0711 no . .
O9 H31A 3.0676 no . .
O9 H31B 2.8995 no . .
O10 H34A 3.1329 no . .
O10 H34B 2.8091 no . .
O10 H35A 2.7234 no . .
O10 H35B 3.1945 no . .
C1 H7 2.6467 no . .
C3 H5 3.2411 no . .
C3 H7 3.2303 no . .
C5 H7 3.2765 no . .
C7 H5 3.2824 no . .
C8 H14 2.6148 no . .
C10 H12 3.2746 no . .
C10 H14 3.2099 no . .
C12 H14 3.2261 no . .
C14 H12 3.2386 no . .
C15 H21 2.6520 no . .
C17 H19 3.2637 no . .
C17 H21 3.2013 no . .
C19 H21 3.2881 no . .
C21 H19 3.2936 no . .
C22 H28 2.6470 no . .
C24 H26 3.2382 no . .
C24 H28 3.2062 no . .
C26 H28 3.2245 no . .
C28 H26 3.2325 no . .
C29 H31A 3.1343 no . .
C29 H31B 2.9268 no . .
C29 H32A 2.9346 no . .
C29 H32B 3.0033 no . .
C30 H32A 2.8961 no . .
C30 H32B 3.0715 no . .
C31 H29A 2.9508 no . .
C31 H29B 3.1119 no . .
C32 H29A 2.9450 no . .
C32 H29B 3.0012 no . .
C32 H30A 2.8818 no . .
C32 H30B 3.0795 no . .
C33 H35A 2.7619 no . .
C33 H35B 3.2613 no . .
C33 H36A 3.1461 no . .
C33 H36B 2.8761 no . .
C34 H36A 3.1840 no . .
C34 H36B 2.6890 no . .
C35 H33A 3.2122 no . .
C35 H33B 2.8692 no . .
C36 H33A 3.0489 no . .
C36 H33B 3.0172 no . .
C36 H34A 3.1839 no . .
C36 H34B 2.6802 no . .
C37 H38A 3.0250 no . .
C37 H38B 3.2158 no . .
C39 H38A 3.1077 no . .
C39 H38B 2.8234 no . .
C40 H38A 2.5820 no . .
C40 H38B 3.0636 no . .
H7 H33B 3.2542 no . .
H14 H29B 3.1543 no . .
H28 H35A 3.1434 no . .
H28 H36A 3.2522 no . .
H29A H30A 2.7858 no . .
H29A H30B 2.2163 no . .
H29A H31B 3.2298 no . .
H29A H32B 3.4123 no . .
H29B H30A 2.2176 no . .
H29B H30B 2.6694 no . .
H29B H32A 3.3949 no . .
H30A H31A 2.1800 no . .
H30A H31B 2.7643 no . .
H30A H32A 3.1719 no . .
H30B H31A 2.6169 no . .
H30B H31B 2.1789 no . .
H31A H32A 2.1198 no . .
H31A H32B 2.5807 no . .
H31B H32A 2.7122 no . .
H31B H32B 2.1215 no . .
H33A H34A 2.6225 no . .
H33A H34B 2.2779 no . .
H33A H36B 3.3114 no . .
H33B H34A 2.2763 no . .
H33B H34B 2.8565 no . .
H33B H35A 2.9028 no . .
H34A H35A 2.3251 no . .
H34A H35B 2.5548 no . .
H34B H35A 2.8856 no . .
H34B H35B 2.3195 no . .
H34B H36B 2.6871 no . .
H35A H36A 2.2896 no . .
H35A H36B 2.8592 no . .
H35B H36A 2.5361 no . .
H35B H36B 2.2833 no . .
Ru1 H19 3.5266 no . 3_455
F1 H35A 3.2686 no . 4_454
F1 H35B 2.5077 no . 4_454
F1 H38B 2.8894 no . 4_454
F2 H34A 2.6200 no . 4_454
F2 H34B 2.9900 no . 4_454
F2 H35B 3.3451 no . 4_454
F2 H38B 2.9632 no . 4_454
F3 H12 3.2073 no . 2_555
F3 H21 2.7390 no . 4_455
F3 H31A 3.2891 no . 4_455
F3 H32A 2.4814 no . 4_455
F3 H36B 2.6460 no . 3_455
F4 H5 2.7953 no . 3_545
F4 H30A 2.4870 no . 2_555
F4 H30B 3.5638 no . 2_555
F4 H31A 3.4237 no . 2_555
F5 H30A 3.5030 no . 2_555
F5 H30B 3.3542 no . 2_555
F6 H7 3.0853 no . 2_554
F6 H26 3.2158 no . 4_454
F6 H32A 2.9490 no . 3_445
F6 H32B 2.7866 no . 3_445
F6 H33B 3.4657 no . 2_554
F7 H30B 3.4912 no . 4_555
F9 H29A 2.9278 no . 3_545
F9 H30B 3.1608 no . 3_545
F9 H31B 2.9513 no . 3_545
F9 H35B 2.9860 no . 2_554
F9 H36A 3.5060 no . 2_554
F9 H36B 2.8430 no . 2_554
F9 H38A 3.4958 no . 4_554
F10 H19 2.6885 no . 3_455
F10 H38A 3.1632 no . 2_564
F11 H38B 3.3970 no . 2_564
F12 H14 2.4302 no . 4_555
F12 H29B 2.5399 no . 4_555
F12 H30A 3.0652 no . 4_555
F12 H33A 2.6405 no . 3_555
F12 H33B 3.3354 no . 3_555
O1 H19 2.9739 no . 3_455
O2 H26 2.5247 no . 3_445
O3 H34A 3.5519 no . 2_554
O3 H34B 3.1002 no . 2_554
O4 H5 2.8720 no . 3_545
O4 H26 3.1971 no . 3_445
O5 H12 2.6290 no . 3_555
O5 H34B 2.9758 no . 2_554
O6 H5 3.1264 no . 3_545
O7 H12 3.3433 no . 3_555
O7 H19 2.6206 no . 3_455
O9 H19 2.9561 no . 3_455
O10 H5 2.8539 no . 3_545
O11 H7 3.1674 no . .
O11 H33B 3.4259 no . .
O11 H34A 3.1178 no . .
O11 H35A 3.0924 no . .
C1 H26 3.0640 no . 3_445
C2 H26 3.2865 no . 3_445
C3 H35B 3.5883 no . 4_454
C3 H38B 3.4089 no . 4_454
C4 H38B 3.4260 no . 4_454
C5 H31A 3.1684 no . 4_455
C5 H36B 3.4531 no . 3_455
C6 H31A 3.2387 no . 4_455
C6 H32A 3.2999 no . 4_455
C6 H36B 3.2454 no . 3_455
C7 H26 3.3649 no . 3_445
C8 H34A 3.5265 no . 2_554
C8 H34B 3.5245 no . 2_554
C9 H34A 3.1496 no . 2_554
C12 H32A 3.4193 no . 3_445
C12 H32B 3.4251 no . 3_445
C13 H32A 3.5843 no . 3_445
C13 H32B 3.2788 no . 3_445
C14 H33A 3.5581 no . 2_554
C14 H33B 3.5525 no . 2_554
C14 H34A 3.0278 no . 2_554
C15 H12 3.1916 no . 3_555
C15 H34B 3.3931 no . 2_554
C16 H12 3.3638 no . 3_555
C18 H38A 3.2970 no . 4_554
C19 H29A 3.4511 no . 3_545
C19 H38A 2.9402 no . 4_554
C20 H29A 3.3477 no . 3_545
C20 H35B 2.9829 no . 2_554
C20 H36B 3.4586 no . 2_554
C20 H38A 3.0401 no . 4_554
C21 H12 3.2715 no . 3_555
C21 H34B 3.2088 no . 2_554
C21 H35B 2.8987 no . 2_554
C21 H36B 3.2477 no . 2_554
C21 H38A 3.5714 no . 4_554
C22 H19 3.4791 no . 3_455
C24 H19 3.5701 no . 3_455
C27 H29B 3.5351 no . 4_555
C27 H30A 3.3730 no . 4_555
C27 H33A 3.5154 no . 3_555
C28 H30A 3.3294 no . 4_555
C29 H19 3.5908 no . 3_455
C30 H28 3.3687 no . 4_454
C32 H12 3.3952 no . 3_555
C32 H19 3.3510 no . 3_455
C33 H14 3.3396 no . 2_555
C33 H26 3.4450 no . 3_445
C34 H14 3.4777 no . 2_555
C34 H21 3.4002 no . 2_555
C35 H21 3.3104 no . 2_555
C35 H29A 3.4401 no . 4_555
C36 H5 3.5240 no . 3_545
C36 H21 3.3412 no . 2_555
C36 H30B 3.5530 no . 4_555
C37 H7 3.2265 no . .
C37 H28 3.4608 no . .
C37 H35A 3.1822 no . .
C38 H34A 3.4913 no . .
C38 H35A 3.3664 no . .
C39 H28 2.5056 no . .
C39 H35A 2.4175 no . .
C40 H28 3.4586 no . .
C40 H31B 3.5066 no . 2_565
C41 H35A 3.0878 no . .
H5 F4 2.7953 no . 3_455
H5 O4 2.8720 no . 3_455
H5 O6 3.1264 no . 3_455
H5 O10 2.8539 no . 3_455
H5 C36 3.5240 no . 3_455
H5 H30A 3.4275 no . 4_455
H5 H31A 3.1112 no . 4_455
H5 H33A 3.3491 no . 3_455
H5 H36B 3.2123 no . 3_455
H7 F6 3.0853 no . 2_555
H7 O11 3.1674 no . .
H7 C37 3.2265 no . .
H7 H26 3.1625 no . 3_445
H12 F3 3.2073 no . 2_554
H12 O5 2.6290 no . 3_445
H12 O7 3.3433 no . 3_445
H12 C15 3.1916 no . 3_445
H12 C16 3.3638 no . 3_445
H12 C21 3.2715 no . 3_445
H12 C32 3.3952 no . 3_445
H12 H21 2.9374 no . 3_445
H12 H32A 2.7803 no . 3_445
H12 H32B 3.1696 no . 3_445
H14 F12 2.4302 no . 4_454
H14 C33 3.3396 no . 2_554
H14 C34 3.4777 no . 2_554
H14 H33A 2.9117 no . 2_554
H14 H33B 3.2415 no . 2_554
H14 H34A 3.0933 no . 2_554
H14 H34B 3.5117 no . 2_554
H19 Ru1 3.5266 no . 3_545
H19 F10 2.6885 no . 3_545
H19 O1 2.9739 no . 3_545
H19 O7 2.6206 no . 3_545
H19 O9 2.9561 no . 3_545
H19 C22 3.4791 no . 3_545
H19 C24 3.5701 no . 3_545
H19 C29 3.5908 no . 3_545
H19 C32 3.3510 no . 3_545
H19 H29A 3.2106 no . 3_545
H19 H32B 2.8383 no . 3_545
H19 H38A 3.1798 no . 4_554
H21 F3 2.7390 no . 4_554
H21 C34 3.4002 no . 2_554
H21 C35 3.3104 no . 2_554
H21 C36 3.3412 no . 2_554
H21 H12 2.9374 no . 3_555
H21 H34B 2.6857 no . 2_554
H21 H35B 2.8169 no . 2_554
H21 H36B 2.5974 no . 2_554
H26 F6 3.2158 no . 4_555
H26 O2 2.5247 no . 3_555
H26 O4 3.1971 no . 3_555
H26 C1 3.0640 no . 3_555
H26 C2 3.2865 no . 3_555
H26 C7 3.3649 no . 3_555
H26 C33 3.4450 no . 3_555
H26 H7 3.1625 no . 3_555
H26 H33A 3.2300 no . 3_555
H26 H33B 2.8556 no . 3_555
H28 C30 3.3687 no . 4_555
H28 C37 3.4608 no . .
H28 C39 2.5056 no . .
H28 C40 3.4586 no . .
H28 H29B 3.2558 no . 4_555
H28 H30A 3.0540 no . 4_555
H28 H30B 3.0777 no . 4_555
H29A F9 2.9278 no . 3_455
H29A C19 3.4511 no . 3_455
H29A C20 3.3477 no . 3_455
H29A C35 3.4401 no . 4_454
H29A H19 3.2106 no . 3_455
H29A H35A 3.3726 no . 4_454
H29A H35B 2.8153 no . 4_454
H29A H36A 3.5963 no . 4_454
H29B F12 2.5399 no . 4_454
H29B C27 3.5351 no . 4_454
H29B H28 3.2558 no . 4_454
H29B H33A 3.3695 no . 2_554
H30A F4 2.4870 no . 2_554
H30A F5 3.5030 no . 2_554
H30A F12 3.0652 no . 4_454
H30A C27 3.3730 no . 4_454
H30A C28 3.3294 no . 4_454
H30A H5 3.4275 no . 4_554
H30A H28 3.0540 no . 4_454
H30A H33A 3.5245 no . 2_554
H30B F4 3.5638 no . 2_554
H30B F5 3.3542 no . 2_554
H30B F7 3.4912 no . 4_454
H30B F9 3.1608 no . 3_455
H30B C36 3.5530 no . 4_454
H30B H28 3.0777 no . 4_454
H30B H36A 2.7891 no . 4_454
H31A F3 3.2891 no . 4_554
H31A F4 3.4237 no . 2_554
H31A C5 3.1684 no . 4_554
H31A C6 3.2387 no . 4_554
H31A H5 3.1112 no . 4_554
H31B F9 2.9513 no . 3_455
H31B C40 3.5066 no . 2_564
H32A F3 2.4814 no . 4_554
H32A F6 2.9490 no . 3_555
H32A C6 3.2999 no . 4_554
H32A C12 3.4193 no . 3_555
H32A C13 3.5843 no . 3_555
H32A H12 2.7803 no . 3_555
H32B F6 2.7866 no . 3_555
H32B C12 3.4251 no . 3_555
H32B C13 3.2788 no . 3_555
H32B H12 3.1696 no . 3_555
H32B H19 2.8383 no . 3_455
H33A F12 2.6405 no . 3_445
H33A C14 3.5581 no . 2_555
H33A C27 3.5154 no . 3_445
H33A H5 3.3491 no . 3_545
H33A H14 2.9117 no . 2_555
H33A H26 3.2300 no . 3_445
H33A H29B 3.3695 no . 2_555
H33A H30A 3.5245 no . 2_555
H33B F6 3.4657 no . 2_555
H33B F12 3.3354 no . 3_445
H33B O11 3.4259 no . .
H33B C14 3.5525 no . 2_555
H33B H14 3.2415 no . 2_555
H33B H26 2.8556 no . 3_445
H34A F2 2.6200 no . 4_555
H34A O3 3.5519 no . 2_555
H34A O11 3.1178 no . .
H34A C8 3.5265 no . 2_555
H34A C9 3.1496 no . 2_555
H34A C14 3.0278 no . 2_555
H34A C38 3.4913 no . .
H34A H14 3.0933 no . 2_555
H34A H38B 2.9683 no . .
H34B F2 2.9900 no . 4_555
H34B O3 3.1002 no . 2_555
H34B O5 2.9758 no . 2_555
H34B C8 3.5245 no . 2_555
H34B C15 3.3931 no . 2_555
H34B C21 3.2088 no . 2_555
H34B H14 3.5117 no . 2_555
H34B H21 2.6857 no . 2_555
H35A F1 3.2686 no . 4_555
H35A O11 3.0924 no . .
H35A C37 3.1822 no . .
H35A C38 3.3664 no . .
H35A C39 2.4175 no . .
H35A C41 3.0878 no . .
H35A H29A 3.3726 no . 4_555
H35A H38B 3.1622 no . .
H35B F1 2.5077 no . 4_555
H35B F2 3.3451 no . 4_555
H35B F9 2.9860 no . 2_555
H35B C3 3.5883 no . 4_555
H35B C20 2.9829 no . 2_555
H35B C21 2.8987 no . 2_555
H35B H21 2.8169 no . 2_555
H35B H29A 2.8153 no . 4_555
H36A F9 3.5060 no . 2_555
H36A H29A 3.5963 no . 4_555
H36A H30B 2.7891 no . 4_555
H36B F3 2.6460 no . 3_545
H36B F9 2.8430 no . 2_555
H36B C5 3.4531 no . 3_545
H36B C6 3.2454 no . 3_545
H36B C20 3.4586 no . 2_555
H36B C21 3.2477 no . 2_555
H36B H5 3.2123 no . 3_545
H36B H21 2.5974 no . 2_555
H38A F9 3.4958 no . 4_455
H38A F10 3.1632 no . 2_565
H38A C18 3.2970 no . 4_455
H38A C19 2.9402 no . 4_455
H38A C20 3.0401 no . 4_455
H38A C21 3.5714 no . 4_455
H38A H19 3.1798 no . 4_455
H38B F1 2.8894 no . 4_555
H38B F2 2.9632 no . 4_555
H38B F11 3.3970 no . 2_565
H38B C3 3.4089 no . 4_555
H38B C4 3.4260 no . 4_555
H38B H34A 2.9683 no . .
H38B H35A 3.1622 no . .

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

#==============================================================================
# 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_Ru2-23Cl2
_database_code_depnum_ccdc_archive 'CCDC 1041313'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 Cl8 O10 Ru2'
_chemical_formula_moiety         'C36 H28 Cl8 O10 Ru2'
_chemical_formula_weight         1106.38
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.9515(8)
_cell_length_b                   11.1817(12)
_cell_length_c                   11.4337(12)
_cell_angle_alpha                108.035(2)
_cell_angle_beta                 94.7665(16)
_cell_angle_gamma                95.4834(8)
_cell_volume                     955.37(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3701
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.90
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548.00
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   none

#==============================================================================
# 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 14.629
_diffrn_reflns_number            6605
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3305
_reflns_number_gt                3198
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0807
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3305
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0464P)²+1.7038P] 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         0.670
_refine_diff_density_min         -0.770
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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 0.40527(3) 0.49875(2) 1.068409(19) 0.00987(10) Uani 1.0 2 d . . .
Cl1 Cl 0.35589(10) 0.21553(9) 0.54024(7) 0.0276(2) Uani 1.0 2 d . . .
Cl2 Cl 0.03999(11) 0.08950(8) 0.35000(7) 0.0287(2) Uani 1.0 2 d . . .
Cl3 Cl 0.45809(11) 0.78848(8) 0.72889(7) 0.02576(19) Uani 1.0 2 d . . .
Cl4 Cl 0.39205(10) 1.06247(7) 0.75398(7) 0.02205(18) Uani 1.0 2 d . . .
O1 O 0.2304(3) 0.3827(2) 0.92597(19) 0.0147(5) Uani 1.0 2 d . . .
O2 O 0.4151(3) 0.38808(19) 0.78940(19) 0.0139(5) Uani 1.0 2 d . . .
O3 O 0.3126(3) 0.65665(19) 1.03898(19) 0.0139(5) Uani 1.0 2 d . . .
O4 O 0.5043(3) 0.65856(19) 0.90646(19) 0.0138(5) Uani 1.0 2 d . . .
O5 O 0.2203(3) 0.4844(2) 1.2099(2) 0.0164(5) Uani 1.0 2 d . . .
C1 C 0.2709(4) 0.3549(3) 0.8158(3) 0.0126(6) Uani 1.0 2 d . . .
C2 C 0.1324(4) 0.2819(3) 0.7152(3) 0.0133(6) Uani 1.0 2 d . . .
C3 C 0.1567(4) 0.2225(3) 0.5905(3) 0.0187(7) Uani 1.0 2 d . . .
C4 C 0.0152(5) 0.1630(3) 0.5042(3) 0.0208(7) Uani 1.0 2 d . . .
C5 C -0.1484(5) 0.1608(3) 0.5383(3) 0.0222(7) Uani 1.0 2 d . . .
C6 C -0.1718(4) 0.2167(3) 0.6609(4) 0.0224(7) Uani 1.0 2 d . . .
C7 C -0.0333(4) 0.2762(3) 0.7476(3) 0.0176(7) Uani 1.0 2 d . . .
C8 C 0.3838(4) 0.7035(3) 0.9648(3) 0.0135(6) Uani 1.0 2 d . . .
C9 C 0.3277(4) 0.8232(3) 0.9522(3) 0.0141(6) Uani 1.0 2 d . . .
C10 C 0.3680(4) 0.8730(3) 0.8565(3) 0.0168(6) Uani 1.0 2 d . . .
C11 C 0.3299(4) 0.9935(3) 0.8628(3) 0.0185(7) Uani 1.0 2 d . . .
C12 C 0.2475(4) 1.0639(3) 0.9576(3) 0.0202(7) Uani 1.0 2 d . . .
C13 C 0.2026(4) 1.0134(3) 1.0487(3) 0.0213(7) Uani 1.0 2 d . . .
C14 C 0.2430(4) 0.8954(3) 1.0458(3) 0.0195(7) Uani 1.0 2 d . . .
C15 C 0.0659(5) 0.3958(4) 1.1741(4) 0.0262(8) Uani 1.0 2 d . . .
C16 C -0.0073(5) 0.4033(4) 1.2938(4) 0.0330(9) Uani 1.0 2 d . . .
C17 C 0.1283(10) 0.4674(8) 1.3934(6) 0.0283(15) Uani 0.6000 2 d . . .
C18 C 0.2910(5) 0.4876(4) 1.3329(4) 0.0323(9) Uani 1.0 2 d . . .
C19 C 0.1773(12) 0.4114(12) 1.3810(10) 0.027(3) Uani 0.4000 2 d . . .
H5 H -0.2433 0.1212 0.4779 0.0266 Uiso 1.0 2 calc R . .
H6 H -0.2830 0.2142 0.6854 0.0268 Uiso 1.0 2 calc R . .
H7 H -0.0511 0.3142 0.8315 0.0212 Uiso 1.0 2 calc R . .
H12 H 0.2219 1.1459 0.9601 0.0243 Uiso 1.0 2 calc R . .
H13 H 0.1438 1.0602 1.1134 0.0255 Uiso 1.0 2 calc R . .
H14 H 0.2121 0.8624 1.1093 0.0234 Uiso 1.0 2 calc R . .
H15A H 0.0910 0.3089 1.1323 0.0314 Uiso 1.0 2 calc R . .
H15B H -0.0149 0.4200 1.1173 0.0314 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2645(4) yes . 2_667
Ru1 O1 2.0591(18) yes . .
Ru1 O2 2.0687(18) yes . 2_667
Ru1 O3 2.085(3) yes . .
Ru1 O4 2.053(3) yes . 2_667
Ru1 O5 2.306(3) yes . .
Cl1 C3 1.730(4) yes . .
Cl2 C4 1.736(4) yes . .
Cl3 C10 1.727(4) yes . .
Cl4 C11 1.735(4) yes . .
O1 C1 1.277(4) yes . .
O2 C1 1.261(4) yes . .
O3 C8 1.270(4) yes . .
O4 C8 1.267(4) yes . .
O5 C15 1.446(4) yes . .
O5 C18 1.458(5) yes . .
C1 C2 1.496(4) yes . .
C2 C3 1.413(5) yes . .
C2 C7 1.399(5) yes . .
C3 C4 1.396(4) yes . .
C4 C5 1.388(5) yes . .
C5 C6 1.383(5) yes . .
C6 C7 1.381(4) yes . .
C8 C9 1.495(5) yes . .
C9 C10 1.418(5) yes . .
C9 C14 1.392(5) yes . .
C10 C11 1.390(5) yes . .
C11 C12 1.383(5) yes . .
C12 C13 1.386(6) yes . .
C13 C14 1.379(5) yes . .
C15 C16 1.513(6) yes . .
C16 C17 1.455(8) yes . .
C16 C19 1.683(11) yes . .
C17 C18 1.547(9) yes . .
C17 C19 0.752(15) yes . .
C18 C19 1.439(13) yes . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.81(7) yes 2_667 . .
Ru1 Ru1 O2 89.52(7) yes 2_667 . 2_667
Ru1 Ru1 O3 89.78(7) yes 2_667 . .
Ru1 Ru1 O4 89.52(7) yes 2_667 . 2_667
Ru1 Ru1 O5 176.02(7) yes 2_667 . .
O1 Ru1 O2 178.61(9) yes . . 2_667
O1 Ru1 O3 89.43(9) yes . . .
O1 Ru1 O4 89.62(9) yes . . 2_667
O1 Ru1 O5 90.35(8) yes . . .
O2 Ru1 O3 91.79(8) yes 2_667 . .
O2 Ru1 O4 89.15(8) yes 2_667 . 2_667
O2 Ru1 O5 90.24(8) yes 2_667 . .
O3 Ru1 O4 178.83(8) yes . . 2_667
O3 Ru1 O5 94.19(9) yes . . .
O4 Ru1 O5 86.51(9) yes 2_667 . .
Ru1 O1 C1 118.15(18) yes . . .
Ru1 O2 C1 118.37(18) yes 2_667 . .
Ru1 O3 C8 117.36(19) yes . . .
Ru1 O4 C8 119.4(3) yes 2_667 . .
Ru1 O5 C15 121.38(19) yes . . .
Ru1 O5 C18 118.5(2) yes . . .
C15 O5 C18 107.8(3) yes . . .
O1 C1 O2 124.0(3) yes . . .
O1 C1 C2 115.7(3) yes . . .
O2 C1 C2 120.3(3) yes . . .
C1 C2 C3 124.8(3) yes . . .
C1 C2 C7 116.8(3) yes . . .
C3 C2 C7 118.3(3) yes . . .
Cl1 C3 C2 122.8(3) yes . . .
Cl1 C3 C4 118.1(3) yes . . .
C2 C3 C4 119.1(3) yes . . .
Cl2 C4 C3 120.4(3) yes . . .
Cl2 C4 C5 118.1(3) yes . . .
C3 C4 C5 121.5(3) yes . . .
C4 C5 C6 119.4(3) yes . . .
C5 C6 C7 119.9(3) yes . . .
C2 C7 C6 121.8(3) yes . . .
O3 C8 O4 124.0(3) yes . . .
O3 C8 C9 117.3(3) yes . . .
O4 C8 C9 118.6(3) yes . . .
C8 C9 C10 124.0(3) yes . . .
C8 C9 C14 117.8(3) yes . . .
C10 C9 C14 118.0(3) yes . . .
Cl3 C10 C9 122.8(3) yes . . .
Cl3 C10 C11 117.9(3) yes . . .
C9 C10 C11 119.3(3) yes . . .
Cl4 C11 C10 120.6(3) yes . . .
Cl4 C11 C12 117.9(3) yes . . .
C10 C11 C12 121.5(4) yes . . .
C11 C12 C13 119.2(4) yes . . .
C12 C13 C14 120.1(3) yes . . .
C9 C14 C13 121.8(4) yes . . .
O5 C15 C16 105.3(3) yes . . .
C15 C16 C17 106.4(5) yes . . .
C15 C16 C19 97.4(5) yes . . .
C17 C16 C19 26.4(5) yes . . .
C16 C17 C18 107.3(5) yes . . .
C16 C17 C19 94.0(9) yes . . .
C18 C17 C19 67.6(11) yes . . .
O5 C18 C17 101.9(4) yes . . .
O5 C18 C19 110.3(5) yes . . .
C17 C18 C19 28.9(6) yes . . .
C16 C19 C17 59.6(9) yes . . .
C16 C19 C18 101.2(8) yes . . .
C17 C19 C18 83.5(13) yes . . .
C4 C5 H5 120.284 no . . .
C6 C5 H5 120.286 no . . .
C5 C6 H6 120.037 no . . .
C7 C6 H6 120.034 no . . .
C2 C7 H7 119.122 no . . .
C6 C7 H7 119.126 no . . .
C11 C12 H12 120.387 no . . .
C13 C12 H12 120.382 no . . .
C12 C13 H13 119.957 no . . .
C14 C13 H13 119.967 no . . .
C9 C14 H14 119.094 no . . .
C13 C14 H14 119.088 no . . .
O5 C15 H15A 110.685 no . . .
O5 C15 H15B 110.680 no . . .
C16 C15 H15A 110.686 no . . .
C16 C15 H15B 110.688 no . . .
H15A C15 H15B 108.792 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 Cl2 3.0894(11) no . .
Cl1 O2 2.874(2) no . .
Cl1 C1 3.214(3) no . .
Cl3 Cl4 3.0875(13) no . .
Cl3 O4 2.859(3) no . .
Cl3 C8 3.205(4) no . .
O1 C7 2.699(4) no . .
O1 C8 3.555(4) no . .
O1 C8 3.546(4) no . 2_667
O1 C15 3.191(5) no . .
O2 C3 2.951(4) no . .
O2 C8 3.521(4) no . .
O2 C8 3.585(4) no . 2_667
O2 C18 3.237(5) no . 2_667
O3 C1 3.510(3) no . .
O3 C14 2.757(5) no . .
O4 C1 3.513(4) no . .
O4 C1 3.564(4) no . 2_667
O4 C10 2.914(5) no . .
O4 C14 3.585(4) no . .
O4 C18 3.360(5) no . 2_667
C2 C5 2.808(4) no . .
C3 C6 2.797(5) no . .
C4 C7 2.755(5) no . .
C9 C12 2.808(5) no . .
C10 C13 2.787(5) no . .
C11 C14 2.752(6) no . .
Cl1 Cl3 3.5132(13) no . 2_666
Cl1 Cl4 3.3987(14) no . 1_545
Cl1 C19 3.572(14) no . 1_554
Cl2 C5 3.563(4) no . 2_556
Cl2 C11 3.510(3) no . 2_566
Cl2 C19 3.559(13) no . 1_554
Cl3 Cl1 3.5132(13) no . 2_666
Cl3 C13 3.589(3) no . 2_677
Cl4 Cl1 3.3987(14) no . 1_565
Cl4 O2 3.521(3) no . 1_565
Cl4 C1 3.377(3) no . 1_565
Cl4 C2 3.460(4) no . 1_565
Cl4 C3 3.512(4) no . 1_565
Cl4 C14 3.443(4) no . 2_677
O2 Cl4 3.521(3) no . 1_545
O3 C7 3.396(4) no . 2_567
O3 C15 3.591(4) no . 2_567
O4 C12 3.358(4) no . 2_677
O5 C6 3.285(4) no . 2_567
O5 C7 3.113(4) no . 2_567
C1 Cl4 3.377(3) no . 1_545
C2 Cl4 3.460(4) no . 1_545
C3 Cl4 3.512(4) no . 1_545
C4 C4 3.600(5) no . 2_556
C5 Cl2 3.563(4) no . 2_556
C6 O5 3.285(4) no . 2_567
C6 C18 3.507(6) no . 2_567
C7 O3 3.396(4) no . 2_567
C7 O5 3.113(4) no . 2_567
C7 C15 3.536(5) no . 2_567
C8 C12 3.582(4) no . 2_677
C9 C11 3.373(4) no . 2_677
C9 C12 3.445(4) no . 2_677
C10 C12 3.456(5) no . 2_677
C10 C13 3.486(5) no . 2_677
C11 Cl2 3.510(3) no . 2_566
C11 C9 3.373(4) no . 2_677
C11 C14 3.460(5) no . 2_677
C12 O4 3.358(4) no . 2_677
C12 C8 3.582(4) no . 2_677
C12 C9 3.445(4) no . 2_677
C12 C10 3.456(5) no . 2_677
C12 C13 3.589(5) no . 2_577
C13 Cl3 3.589(3) no . 2_677
C13 C10 3.486(5) no . 2_677
C13 C12 3.589(5) no . 2_577
C13 C13 3.274(5) no . 2_577
C14 Cl4 3.443(4) no . 2_677
C14 C11 3.460(5) no . 2_677
C15 O3 3.591(4) no . 2_567
C15 C7 3.536(5) no . 2_567
C17 C17 3.263(11) no . 2_568
C18 C6 3.507(6) no . 2_567
C19 Cl1 3.572(14) no . 1_556
C19 Cl2 3.559(13) no . 1_556
Ru1 H15A 3.3965 no . .
Ru1 H15B 3.5074 no . .
Cl2 H5 2.7786 no . .
Cl4 H12 2.7688 no . .
O1 H7 2.3496 no . .
O1 H15A 2.9905 no . .
O1 H15B 3.0101 no . .
O3 H14 2.4266 no . .
O4 H15A 3.2858 no . 2_667
C1 H7 2.5879 no . .
C2 H6 3.2826 no . .
C3 H5 3.2841 no . .
C3 H7 3.2722 no . .
C4 H6 3.2531 no . .
C5 H7 3.2457 no . .
C7 H5 3.2527 no . .
C8 H14 2.6014 no . .
C9 H13 3.2744 no . .
C10 H12 3.2757 no . .
C10 H14 3.2689 no . .
C11 H13 3.2479 no . .
C12 H14 3.2475 no . .
C14 H12 3.2544 no . .
C17 H15A 2.9355 no . .
C17 H15B 3.1299 no . .
C18 H15A 2.7802 no . .
C18 H15B 3.1721 no . .
C19 H15A 2.7160 no . .
C19 H15B 3.2984 no . .
H5 H6 2.3378 no . .
H6 H7 2.3193 no . .
H7 H15A 3.5507 no . .
H7 H15B 3.0893 no . .
H12 H13 2.3404 no . .
H13 H14 2.3156 no . .
Cl1 H5 3.5113 no . 1_655
Cl1 H6 3.1987 no . 1_655
Cl2 H13 2.8255 no . 1_544
Cl2 H14 3.5862 no . 1_544
Cl3 H5 3.2658 no . 2_566
Cl3 H13 3.5033 no . 2_677
Cl4 H5 2.8795 no . 2_566
Cl4 H6 3.2390 no . 1_665
Cl4 H14 3.3044 no . 2_677
O1 H12 2.7901 no . 1_545
O1 H15B 3.0500 no . 2_567
O2 H6 3.3008 no . 1_655
O3 H6 3.0732 no . 2_567
O3 H7 2.6393 no . 2_567
O3 H15B 2.7371 no . 2_567
O4 H12 2.8847 no . 2_677
O5 H6 3.1822 no . 2_567
O5 H7 2.8706 no . 2_567
C1 H12 3.2650 no . 1_545
C1 H15B 3.3329 no . 2_567
C2 H15B 3.5487 no . 2_567
C6 H14 3.0518 no . 2_567
C7 H14 2.9383 no . 2_567
C7 H15B 3.2371 no . 2_567
C8 H12 3.3240 no . 2_677
C8 H15B 3.0594 no . 2_567
C9 H12 3.5915 no . 2_677
C9 H15A 3.4417 no . 2_567
C9 H15B 3.3550 no . 2_567
C12 H13 3.2129 no . 2_577
C12 H15A 3.2739 no . 1_565
C13 H13 3.0777 no . 2_577
C13 H15A 3.3700 no . 1_565
C14 H7 3.3912 no . 2_567
C14 H13 3.5970 no . 2_577
C14 H15A 3.3879 no . 2_567
C15 H7 3.2753 no . 2_567
C15 H12 3.5032 no . 1_545
C18 H6 3.4117 no . 2_567
H5 Cl1 3.5113 no . 1_455
H5 Cl3 3.2658 no . 2_566
H5 Cl4 2.8795 no . 2_566
H6 Cl1 3.1987 no . 1_455
H6 Cl4 3.2390 no . 1_445
H6 O2 3.3008 no . 1_455
H6 O3 3.0732 no . 2_567
H6 O5 3.1822 no . 2_567
H6 C18 3.4117 no . 2_567
H6 H14 2.7706 no . 2_567
H7 O3 2.6393 no . 2_567
H7 O5 2.8706 no . 2_567
H7 C14 3.3912 no . 2_567
H7 C15 3.2753 no . 2_567
H7 H12 3.5196 no . 1_545
H7 H14 2.5468 no . 2_567
H7 H15B 2.8326 no . 2_567
H12 O1 2.7901 no . 1_565
H12 O4 2.8847 no . 2_677
H12 C1 3.2650 no . 1_565
H12 C8 3.3240 no . 2_677
H12 C9 3.5915 no . 2_677
H12 C15 3.5032 no . 1_565
H12 H7 3.5196 no . 1_565
H12 H13 3.4042 no . 2_577
H12 H14 3.4627 no . 2_577
H12 H15A 2.6003 no . 1_565
H13 Cl2 2.8255 no . 1_566
H13 Cl3 3.5033 no . 2_677
H13 C12 3.2129 no . 2_577
H13 C13 3.0777 no . 2_577
H13 C14 3.5970 no . 2_577
H13 H12 3.4042 no . 2_577
H13 H13 3.1671 no . 2_577
H13 H15A 2.7959 no . 1_565
H14 Cl2 3.5862 no . 1_566
H14 Cl4 3.3044 no . 2_677
H14 C6 3.0518 no . 2_567
H14 C7 2.9383 no . 2_567
H14 H6 2.7706 no . 2_567
H14 H7 2.5468 no . 2_567
H14 H12 3.4627 no . 2_577
H14 H15A 3.4417 no . 2_567
H14 H15B 3.5288 no . 2_567
H15A C9 3.4417 no . 2_567
H15A C12 3.2739 no . 1_545
H15A C13 3.3700 no . 1_545
H15A C14 3.3879 no . 2_567
H15A H12 2.6003 no . 1_545
H15A H13 2.7959 no . 1_545
H15A H14 3.4417 no . 2_567
H15B O1 3.0500 no . 2_567
H15B O3 2.7371 no . 2_567
H15B C1 3.3329 no . 2_567
H15B C2 3.5487 no . 2_567
H15B C7 3.2371 no . 2_567
H15B C8 3.0594 no . 2_567
H15B C9 3.3550 no . 2_567
H15B H7 2.8326 no . 2_567
H15B H14 3.5288 no . 2_567

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

#==============================================================================
# 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_Ru2-23-F2
_database_code_depnum_ccdc_archive 'CCDC 1041314'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 F8 O10 Ru2'
_chemical_formula_moiety         'C36 H28 F8 O10 Ru2'
_chemical_formula_weight         974.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.7411(19)
_cell_length_b                   10.973(3)
_cell_length_c                   11.011(3)
_cell_angle_alpha                106.408(3)
_cell_angle_beta                 92.403(3)
_cell_angle_gamma                101.099(4)
_cell_volume                     875.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3121
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      30.91
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484.00
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# 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            5832
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3006
_reflns_number_gt                2854
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0852
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3001
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0549P)²+0.8471P] 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         0.670
_refine_diff_density_min         -0.990
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, 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 0.08473(3) 0.426835(18) 0.001913(18) 0.00840(11) Uani 1.0 2 d . . .
F1 F -0.1033(3) 0.26261(18) 0.32373(19) 0.0322(5) Uani 1.0 2 d . . .
F2 F -0.1682(3) 0.28006(19) 0.56192(18) 0.0299(5) Uani 1.0 2 d . . .
F3 F 0.2170(3) 0.95422(18) 0.28726(19) 0.0282(5) Uani 1.0 2 d . . .
F4 F 0.4906(3) 1.13634(18) 0.4134(2) 0.0313(5) Uani 1.0 2 d . . .
O1 O -0.0232(3) 0.40018(19) 0.16264(19) 0.0122(4) Uani 1.0 2 d . . .
O2 O -0.1901(3) 0.54612(19) 0.16074(19) 0.0129(4) Uani 1.0 2 d . . .
O3 O 0.2788(3) 0.57647(18) 0.11711(18) 0.0119(4) Uani 1.0 2 d . . .
O4 O 0.1114(3) 0.72165(19) 0.11190(19) 0.0131(4) Uani 1.0 2 d . . .
O5 O 0.2505(3) 0.27699(19) 0.0182(2) 0.0136(5) Uani 1.0 2 d . . .
C1 C -0.1317(4) 0.4688(3) 0.2105(3) 0.0116(6) Uani 1.0 2 d . . .
C2 C -0.1891(4) 0.4632(3) 0.3369(3) 0.0151(6) Uani 1.0 2 d . . .
C3 C -0.1629(4) 0.3669(3) 0.3897(3) 0.0193(7) Uani 1.0 2 d . . .
C4 C -0.2010(5) 0.3739(3) 0.5127(3) 0.0212(7) Uani 1.0 2 d . . .
C5 C -0.2670(5) 0.4751(4) 0.5867(3) 0.0246(7) Uani 1.0 2 d . . .
C6 C -0.2930(5) 0.5723(4) 0.5352(4) 0.0277(8) Uani 1.0 2 d . . .
C7 C -0.2547(5) 0.5666(4) 0.4124(3) 0.0224(7) Uani 1.0 2 d . . .
C8 C 0.2515(4) 0.6917(3) 0.1470(3) 0.0119(6) Uani 1.0 2 d . . .
C9 C 0.3976(4) 0.7968(3) 0.2256(3) 0.0134(6) Uani 1.0 2 d . . .
C10 C 0.3757(4) 0.9214(3) 0.2880(3) 0.0192(7) Uani 1.0 2 d . . .
C11 C 0.5188(5) 1.0163(3) 0.3549(3) 0.0226(7) Uani 1.0 2 d . . .
C12 C 0.6856(5) 0.9918(4) 0.3633(4) 0.0247(7) Uani 1.0 2 d . . .
C13 C 0.7091(5) 0.8670(4) 0.3025(4) 0.0244(7) Uani 1.0 2 d . . .
C14 C 0.5669(4) 0.7714(3) 0.2357(3) 0.0188(7) Uani 1.0 2 d . . .
C15 C 0.4158(5) 0.3144(3) 0.0974(3) 0.0228(7) Uani 1.0 2 d . . .
C16 C 0.4648(6) 0.1897(4) 0.1059(4) 0.0395(10) Uani 1.0 2 d . . .
C17 C 0.3162(5) 0.0817(4) 0.0267(4) 0.0317(8) Uani 1.0 2 d . . .
C18 C 0.1642(5) 0.1493(3) 0.0219(4) 0.0271(8) Uani 1.0 2 d . . .
H5 H -0.2939 0.4780 0.6708 0.0296 Uiso 1.0 2 calc R . .
H6 H -0.3375 0.6434 0.5845 0.0332 Uiso 1.0 2 calc R . .
H7 H -0.2732 0.6342 0.3786 0.0268 Uiso 1.0 2 calc R . .
H12 H 0.7827 1.0583 0.4095 0.0296 Uiso 1.0 2 calc R . .
H13 H 0.8233 0.8478 0.3071 0.0292 Uiso 1.0 2 calc R . .
H14 H 0.5845 0.6865 0.1956 0.0226 Uiso 1.0 2 calc R . .
H15A H 0.4029 0.3701 0.1831 0.0274 Uiso 1.0 2 calc R . .
H15B H 0.5083 0.3633 0.0594 0.0274 Uiso 1.0 2 calc R . .
H16A H 0.4740 0.1880 0.1953 0.0474 Uiso 1.0 2 calc R . .
H16B H 0.5794 0.1810 0.0714 0.0474 Uiso 1.0 2 calc R . .
H17A H 0.3489 0.0440 -0.0598 0.0380 Uiso 1.0 2 calc R . .
H17B H 0.2857 0.0118 0.0675 0.0380 Uiso 1.0 2 calc R . .
H18A H 0.0804 0.1033 -0.0551 0.0325 Uiso 1.0 2 calc R . .
H18B H 0.0995 0.1547 0.0983 0.0325 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2684(6) yes . 2_565
Ru1 O1 2.059(3) yes . .
Ru1 O2 2.071(3) yes . 2_565
Ru1 O3 2.0676(17) yes . .
Ru1 O4 2.0652(18) yes . 2_565
Ru1 O5 2.312(3) yes . .
F1 C3 1.346(4) yes . .
F2 C4 1.350(5) yes . .
F3 C10 1.345(4) yes . .
F4 C11 1.357(4) yes . .
O1 C1 1.268(4) yes . .
O2 C1 1.270(4) yes . .
O3 C8 1.275(4) yes . .
O4 C8 1.267(4) yes . .
O5 C15 1.437(4) yes . .
O5 C18 1.444(4) yes . .
C1 C2 1.493(5) yes . .
C2 C3 1.384(5) yes . .
C2 C7 1.400(5) yes . .
C3 C4 1.382(5) yes . .
C4 C5 1.379(5) yes . .
C5 C6 1.383(6) yes . .
C6 C7 1.384(5) yes . .
C8 C9 1.487(4) yes . .
C9 C10 1.392(5) yes . .
C9 C14 1.397(5) yes . .
C10 C11 1.382(4) yes . .
C11 C12 1.373(6) yes . .
C12 C13 1.395(5) yes . .
C13 C14 1.381(4) yes . .
C15 C16 1.515(6) yes . .
C16 C17 1.515(5) yes . .
C17 C18 1.513(6) yes . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.68(7) yes 2_565 . .
Ru1 Ru1 O2 89.72(7) yes 2_565 . 2_565
Ru1 Ru1 O3 89.02(7) yes 2_565 . .
Ru1 Ru1 O4 90.45(7) yes 2_565 . 2_565
Ru1 Ru1 O5 176.26(6) yes 2_565 . .
O1 Ru1 O2 179.24(9) yes . . 2_565
O1 Ru1 O3 88.99(8) yes . . .
O1 Ru1 O4 90.54(8) yes . . 2_565
O1 Ru1 O5 86.60(9) yes . . .
O2 Ru1 O3 91.46(8) yes 2_565 . .
O2 Ru1 O4 89.00(8) yes 2_565 . 2_565
O2 Ru1 O5 94.01(9) yes 2_565 . .
O3 Ru1 O4 179.29(9) yes . . 2_565
O3 Ru1 O5 90.58(8) yes . . .
O4 Ru1 O5 89.92(8) yes 2_565 . .
Ru1 O1 C1 118.3(2) yes . . .
Ru1 O2 C1 117.54(19) yes 2_565 . .
Ru1 O3 C8 118.61(18) yes . . .
Ru1 O4 C8 117.49(17) yes 2_565 . .
Ru1 O5 C15 121.87(18) yes . . .
Ru1 O5 C18 120.23(19) yes . . .
C15 O5 C18 107.8(3) yes . . .
O1 C1 O2 124.6(3) yes . . .
O1 C1 C2 117.9(3) yes . . .
O2 C1 C2 117.5(3) yes . . .
C1 C2 C3 122.9(3) yes . . .
C1 C2 C7 119.1(3) yes . . .
C3 C2 C7 117.7(3) yes . . .
F1 C3 C2 121.9(3) yes . . .
F1 C3 C4 117.6(4) yes . . .
C2 C3 C4 120.5(3) yes . . .
F2 C4 C3 118.6(3) yes . . .
F2 C4 C5 119.5(3) yes . . .
C3 C4 C5 121.9(4) yes . . .
C4 C5 C6 118.1(4) yes . . .
C5 C6 C7 120.5(4) yes . . .
C2 C7 C6 121.3(4) yes . . .
O3 C8 O4 124.4(3) yes . . .
O3 C8 C9 116.7(3) yes . . .
O4 C8 C9 118.9(3) yes . . .
C8 C9 C10 123.2(3) yes . . .
C8 C9 C14 119.0(3) yes . . .
C10 C9 C14 117.8(3) yes . . .
F3 C10 C9 122.2(3) yes . . .
F3 C10 C11 117.4(3) yes . . .
C9 C10 C11 120.3(3) yes . . .
F4 C11 C10 118.0(3) yes . . .
F4 C11 C12 120.1(3) yes . . .
C10 C11 C12 121.9(3) yes . . .
C11 C12 C13 118.4(3) yes . . .
C12 C13 C14 120.2(4) yes . . .
C9 C14 C13 121.4(3) yes . . .
O5 C15 C16 106.5(3) yes . . .
C15 C16 C17 105.1(4) yes . . .
C16 C17 C18 103.5(3) yes . . .
O5 C18 C17 103.4(3) yes . . .
C4 C5 H5 120.938 no . . .
C6 C5 H5 120.937 no . . .
C5 C6 H6 119.758 no . . .
C7 C6 H6 119.762 no . . .
C2 C7 H7 119.332 no . . .
C6 C7 H7 119.339 no . . .
C11 C12 H12 120.793 no . . .
C13 C12 H12 120.798 no . . .
C12 C13 H13 119.924 no . . .
C14 C13 H13 119.924 no . . .
C9 C14 H14 119.276 no . . .
C13 C14 H14 119.277 no . . .
O5 C15 H15A 110.416 no . . .
O5 C15 H15B 110.418 no . . .
C16 C15 H15A 110.421 no . . .
C16 C15 H15B 110.415 no . . .
H15A C15 H15B 108.622 no . . .
C15 C16 H16A 110.717 no . . .
C15 C16 H16B 110.726 no . . .
C17 C16 H16A 110.727 no . . .
C17 C16 H16B 110.727 no . . .
H16A C16 H16B 108.813 no . . .
C16 C17 H17A 111.051 no . . .
C16 C17 H17B 111.051 no . . .
C18 C17 H17A 111.053 no . . .
C18 C17 H17B 111.050 no . . .
H17A C17 H17B 109.029 no . . .
O5 C18 H18A 111.097 no . . .
O5 C18 H18B 111.091 no . . .
C17 C18 H18A 111.085 no . . .
C17 C18 H18B 111.088 no . . .
H18A C18 H18B 109.051 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 F2 2.652(3) no . .
F1 O1 2.656(4) no . .
F1 C1 2.913(4) no . .
F3 F4 2.639(3) no . .
F3 O4 2.681(3) no . .
F3 C8 2.927(4) no . .
O1 C3 2.854(5) no . .
O1 C7 3.598(4) no . .
O1 C8 3.537(4) no . .
O1 C8 3.553(4) no . 2_565
O1 C18 3.377(5) no . .
O2 C7 2.790(4) no . .
O2 C8 3.513(4) no . .
O2 C8 3.593(3) no . 2_565
O3 C1 3.473(4) no . .
O3 C14 2.756(4) no . .
O3 C15 3.207(5) no . .
O4 C1 3.504(4) no . .
O4 C10 2.879(3) no . .
O4 C18 3.287(5) no . 2_565
C2 C5 2.813(5) no . .
C3 C6 2.762(5) no . .
C4 C7 2.735(6) no . .
C9 C12 2.810(4) no . .
C10 C13 2.767(5) no . .
C11 C14 2.741(5) no . .
F1 F4 3.483(4) no . 1_445
F1 C5 3.530(4) no . 2_566
F1 C6 3.313(4) no . 2_566
F1 C12 3.258(5) no . 1_445
F2 F3 3.406(4) no . 2_566
F2 F4 2.952(3) no . 1_445
F2 C1 3.523(3) no . 2_566
F2 C2 3.434(4) no . 2_566
F2 C7 3.340(4) no . 2_566
F2 C8 3.237(4) no . 2_566
F2 C9 3.197(4) no . 2_566
F2 C10 3.335(4) no . 2_566
F2 C11 3.543(4) no . 1_445
F2 C12 3.252(4) no . 1_445
F3 F2 3.406(4) no . 2_566
F3 C17 3.581(5) no . 1_565
F4 F1 3.483(4) no . 1_665
F4 F2 2.952(3) no . 1_665
F4 C3 3.388(4) no . 1_665
F4 C4 3.076(4) no . 1_665
F4 C11 3.422(5) no . 2_676
F4 C12 3.374(5) no . 2_676
F4 C13 3.554(5) no . 2_676
F4 C16 3.599(6) no . 1_565
O1 C5 3.271(4) no . 2_566
O2 C14 3.332(4) no . 1_455
O2 C15 3.478(4) no . 1_455
O3 C5 3.466(5) no . 2_566
O5 C13 3.493(4) no . 2_665
O5 C14 3.143(4) no . 2_665
C1 F2 3.523(3) no . 2_566
C1 C5 3.578(5) no . 2_566
C1 C15 3.585(4) no . 1_455
C2 F2 3.434(4) no . 2_566
C2 C4 3.300(4) no . 2_566
C2 C5 3.484(5) no . 2_566
C3 F4 3.388(4) no . 1_445
C3 C4 3.481(4) no . 2_566
C3 C5 3.407(5) no . 2_566
C3 C6 3.482(5) no . 2_566
C4 F4 3.076(4) no . 1_445
C4 C2 3.300(4) no . 2_566
C4 C3 3.481(4) no . 2_566
C4 C7 3.481(5) no . 2_566
C5 F1 3.530(4) no . 2_566
C5 O1 3.271(4) no . 2_566
C5 O3 3.466(5) no . 2_566
C5 C1 3.578(5) no . 2_566
C5 C2 3.484(5) no . 2_566
C5 C3 3.407(5) no . 2_566
C5 C6 3.495(5) no . 2_466
C6 F1 3.313(4) no . 2_566
C6 C3 3.482(5) no . 2_566
C6 C5 3.495(5) no . 2_466
C6 C6 3.245(5) no . 2_466
C7 F2 3.340(4) no . 2_566
C7 C4 3.481(5) no . 2_566
C8 F2 3.237(4) no . 2_566
C9 F2 3.197(4) no . 2_566
C10 F2 3.335(4) no . 2_566
C11 F2 3.543(4) no . 1_665
C11 F4 3.422(5) no . 2_676
C11 C11 3.334(6) no . 2_676
C11 C12 3.557(5) no . 2_676
C12 F1 3.258(5) no . 1_665
C12 F2 3.252(4) no . 1_665
C12 F4 3.374(5) no . 2_676
C12 C11 3.557(5) no . 2_676
C13 F4 3.554(5) no . 2_676
C13 O5 3.493(4) no . 2_665
C14 O2 3.332(4) no . 1_655
C14 O5 3.143(4) no . 2_665
C14 C15 3.535(5) no . 2_665
C15 O2 3.478(4) no . 1_655
C15 C1 3.585(4) no . 1_655
C15 C14 3.535(5) no . 2_665
C16 F4 3.599(6) no . 1_545
C17 F3 3.581(5) no . 1_545
Ru1 H15A 3.3634 no . .
Ru1 H15B 3.5492 no . .
Ru1 H18A 3.4197 no . .
Ru1 H18B 3.4597 no . .
F1 H18B 3.0681 no . .
F2 H5 2.5583 no . .
F3 H18A 3.2048 no . 2_565
F4 H12 2.5649 no . .
O1 H15A 3.3820 no . .
O1 H18B 2.9369 no . .
O2 H7 2.4819 no . .
O3 H14 2.4385 no . .
O3 H15A 2.8787 no . .
O3 H15B 3.1452 no . .
O4 H18A 2.8259 no . 2_565
O4 H18B 3.4891 no . 2_565
O5 H16A 3.0318 no . .
O5 H16B 3.0311 no . .
O5 H17A 2.7238 no . .
O5 H17B 3.1651 no . .
C1 H7 2.6373 no . .
C2 H6 3.2795 no . .
C3 H5 3.2711 no . .
C3 H7 3.2417 no . .
C4 H6 3.2312 no . .
C5 H7 3.2539 no . .
C7 H5 3.2636 no . .
C8 H14 2.6259 no . .
C9 H13 3.2767 no . .
C10 H12 3.2651 no . .
C10 H14 3.2481 no . .
C11 H13 3.2379 no . .
C12 H14 3.2588 no . .
C14 H12 3.2660 no . .
C15 H17A 2.9155 no . .
C15 H17B 3.1955 no . .
C15 H18A 3.1697 no . .
C15 H18B 2.7247 no . .
C16 H18A 3.2280 no . .
C16 H18B 2.7741 no . .
C17 H15A 3.0721 no . .
C17 H15B 3.0729 no . .
C18 H15A 2.8300 no . .
C18 H15B 3.1198 no . .
C18 H16A 2.8885 no . .
C18 H16B 3.1722 no . .
H5 H6 2.3432 no . .
H6 H7 2.3206 no . .
H12 H13 2.3548 no . .
H13 H14 2.3191 no . .
H14 H15A 3.4473 no . .
H14 H15B 3.3609 no . .
H15A H16A 2.2104 no . .
H15A H16B 2.7344 no . .
H15A H18B 2.8995 no . .
H15B H16A 2.7337 no . .
H15B H16B 2.2104 no . .
H15B H17A 3.3350 no . .
H16A H17A 2.8285 no . .
H16A H17B 2.2464 no . .
H16A H18B 2.9648 no . .
H16B H17A 2.2481 no . .
H16B H17B 2.6339 no . .
H17A H18A 2.2930 no . .
H17A H18B 2.8676 no . .
H17B H18A 2.5601 no . .
H17B H18B 2.2934 no . .
F1 H6 3.3905 no . 2_566
F1 H12 2.6837 no . 1_445
F1 H16A 3.3619 no . 1_455
F1 H16B 3.4251 no . 1_455
F2 H7 3.3489 no . 2_566
F2 H12 2.4830 no . 1_445
F3 H12 3.3800 no . 2_676
F3 H13 3.0871 no . 1_455
F3 H16A 3.3512 no . 1_565
F3 H17B 2.7167 no . 1_565
F4 H6 2.8846 no . 2_576
F4 H16A 2.6214 no . 1_565
O1 H5 2.8552 no . 2_566
O1 H16B 3.4331 no . 1_455
O2 H13 3.2257 no . 1_455
O2 H14 2.5144 no . 1_455
O2 H15A 3.4217 no . 1_455
O2 H15B 2.7264 no . 1_455
O3 H5 2.5730 no . 2_566
O3 H15B 2.7399 no . 2_665
O4 H13 3.3790 no . 1_455
O4 H16B 3.4033 no . 2_665
O4 H17B 3.3882 no . 1_565
O5 H13 3.4335 no . 2_665
O5 H14 2.8152 no . 2_665
C1 H5 3.3723 no . 2_566
C1 H14 3.5736 no . 1_455
C1 H15A 3.5309 no . 1_455
C1 H15B 3.0257 no . 1_455
C1 H16B 3.4039 no . 1_455
C2 H15A 3.3499 no . 1_455
C2 H15B 3.5419 no . 1_455
C2 H16A 3.5103 no . 1_455
C3 H12 3.4008 no . 1_445
C3 H16A 3.3665 no . 1_455
C4 H12 3.3007 no . 1_445
C5 H6 3.3493 no . 2_466
C5 H15A 2.9820 no . 2_566
C6 H6 3.2920 no . 2_466
C6 H15A 3.1724 no . 2_566
C7 H5 3.4798 no . 2_466
C7 H6 3.5400 no . 2_466
C7 H13 3.5489 no . 1_455
C7 H14 3.3370 no . 1_455
C7 H15A 3.4947 no . 1_455
C8 H5 3.1464 no . 2_566
C8 H15B 2.9995 no . 2_665
C8 H16B 3.3018 no . 2_665
C9 H5 3.4823 no . 2_566
C9 H15B 3.3220 no . 2_665
C9 H16B 3.3572 no . 2_665
C9 H17A 3.3200 no . 2_665
C9 H17B 3.5121 no . 1_565
C10 H12 3.5603 no . 2_676
C10 H16A 3.3270 no . 1_565
C10 H17A 3.4172 no . 2_665
C10 H17B 2.9748 no . 1_565
C11 H16A 2.9707 no . 1_565
C11 H17A 3.3714 no . 2_665
C11 H17B 3.5597 no . 1_565
C12 H17A 3.2464 no . 2_665
C13 H7 2.9295 no . 1_655
C13 H17A 3.1368 no . 2_665
C13 H18A 3.2946 no . 2_665
C14 H5 3.5452 no . 2_566
C14 H7 2.8579 no . 1_655
C14 H15B 3.1430 no . 2_665
C14 H17A 3.1768 no . 2_665
C15 H5 3.2155 no . 2_566
C15 H6 3.4956 no . 2_566
C15 H14 3.2236 no . 2_665
C16 H17A 3.1083 no . 2_655
C16 H17B 3.4400 no . 2_655
C17 H16B 3.0565 no . 2_655
C17 H17A 3.2155 no . 2_655
C17 H17B 3.5371 no . 2_655
C17 H18A 3.4180 no . 2_555
C18 H17B 3.5470 no . 2_555
C18 H18A 3.1633 no . 2_555
C18 H18B 3.4206 no . 2_555
H5 O1 2.8552 no . 2_566
H5 O3 2.5730 no . 2_566
H5 C1 3.3723 no . 2_566
H5 C7 3.4798 no . 2_466
H5 C8 3.1464 no . 2_566
H5 C9 3.4823 no . 2_566
H5 C14 3.5452 no . 2_566
H5 C15 3.2155 no . 2_566
H5 H7 3.3047 no . 2_466
H5 H14 3.2709 no . 2_566
H5 H15A 2.2841 no . 2_566
H6 F1 3.3905 no . 2_566
H6 F4 2.8846 no . 2_576
H6 C5 3.3493 no . 2_466
H6 C6 3.2920 no . 2_466
H6 C7 3.5400 no . 2_466
H6 C15 3.4956 no . 2_566
H6 H6 3.5987 no . 2_466
H6 H15A 2.6682 no . 2_566
H6 H16A 2.9751 no . 2_566
H7 F2 3.3489 no . 2_566
H7 C13 2.9295 no . 1_455
H7 C14 2.8579 no . 1_455
H7 H5 3.3047 no . 2_466
H7 H13 2.6625 no . 1_455
H7 H14 2.5122 no . 1_455
H7 H15A 3.5417 no . 1_455
H12 F1 2.6837 no . 1_665
H12 F2 2.4830 no . 1_665
H12 F3 3.3800 no . 2_676
H12 C3 3.4008 no . 1_665
H12 C4 3.3007 no . 1_665
H12 C10 3.5603 no . 2_676
H13 F3 3.0871 no . 1_655
H13 O2 3.2257 no . 1_655
H13 O4 3.3790 no . 1_655
H13 O5 3.4335 no . 2_665
H13 C7 3.5489 no . 1_655
H13 H7 2.6625 no . 1_655
H13 H17A 3.5683 no . 2_665
H13 H18A 3.0668 no . 2_665
H14 O2 2.5144 no . 1_655
H14 O5 2.8152 no . 2_665
H14 C1 3.5736 no . 1_655
H14 C7 3.3370 no . 1_655
H14 C15 3.2236 no . 2_665
H14 H5 3.2709 no . 2_566
H14 H7 2.5122 no . 1_655
H14 H15B 2.7413 no . 2_665
H15A O2 3.4217 no . 1_655
H15A C1 3.5309 no . 1_655
H15A C2 3.3499 no . 1_655
H15A C5 2.9820 no . 2_566
H15A C6 3.1724 no . 2_566
H15A C7 3.4947 no . 1_655
H15A H5 2.2841 no . 2_566
H15A H6 2.6682 no . 2_566
H15A H7 3.5417 no . 1_655
H15B O2 2.7264 no . 1_655
H15B O3 2.7399 no . 2_665
H15B C1 3.0257 no . 1_655
H15B C2 3.5419 no . 1_655
H15B C8 2.9995 no . 2_665
H15B C9 3.3220 no . 2_665
H15B C14 3.1430 no . 2_665
H15B H14 2.7413 no . 2_665
H16A F1 3.3619 no . 1_655
H16A F3 3.3512 no . 1_545
H16A F4 2.6214 no . 1_545
H16A C2 3.5103 no . 1_655
H16A C3 3.3665 no . 1_655
H16A C10 3.3270 no . 1_545
H16A C11 2.9707 no . 1_545
H16A H6 2.9751 no . 2_566
H16A H17A 3.1549 no . 2_655
H16B F1 3.4251 no . 1_655
H16B O1 3.4331 no . 1_655
H16B O4 3.4033 no . 2_665
H16B C1 3.4039 no . 1_655
H16B C8 3.3018 no . 2_665
H16B C9 3.3572 no . 2_665
H16B C17 3.0565 no . 2_655
H16B H17A 2.6029 no . 2_655
H16B H17B 2.6578 no . 2_655
H17A C9 3.3200 no . 2_665
H17A C10 3.4172 no . 2_665
H17A C11 3.3714 no . 2_665
H17A C12 3.2464 no . 2_665
H17A C13 3.1368 no . 2_665
H17A C14 3.1768 no . 2_665
H17A C16 3.1083 no . 2_655
H17A C17 3.2155 no . 2_655
H17A H13 3.5683 no . 2_665
H17A H16A 3.1549 no . 2_655
H17A H16B 2.6029 no . 2_655
H17A H17A 3.0771 no . 2_655
H17A H17B 3.0069 no . 2_655
H17B F3 2.7167 no . 1_545
H17B O4 3.3882 no . 1_545
H17B C9 3.5121 no . 1_545
H17B C10 2.9748 no . 1_545
H17B C11 3.5597 no . 1_545
H17B C16 3.4400 no . 2_655
H17B C17 3.5371 no . 2_655
H17B C18 3.5470 no . 2_555
H17B H16B 2.6578 no . 2_655
H17B H17A 3.0069 no . 2_655
H17B H18A 2.8523 no . 2_555
H17B H18B 3.3353 no . 2_555
H18A C13 3.2946 no . 2_665
H18A C17 3.4180 no . 2_555
H18A C18 3.1633 no . 2_555
H18A H13 3.0668 no . 2_665
H18A H17B 2.8523 no . 2_555
H18A H18A 2.9579 no . 2_555
H18A H18B 2.8006 no . 2_555
H18B C18 3.4206 no . 2_555
H18B H17B 3.3353 no . 2_555
H18B H18A 2.8006 no . 2_555
H18B H18B 3.4839 no . 2_555

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

#==============================================================================
# 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_Ru2-245Cl3
_database_code_depnum_ccdc_archive 'CCDC 1041315'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H24 Cl12 O10 Ru2'
_chemical_formula_moiety         'C36 H24 Cl12 O10 Ru2'
_chemical_formula_weight         1244.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3702(17)
_cell_length_b                   10.3639(18)
_cell_length_c                   12.289(2)
_cell_angle_alpha                69.520(11)
_cell_angle_beta                 71.324(9)
_cell_angle_gamma                77.853(11)
_cell_volume                     1052.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3918
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.70
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.00
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# 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            7046
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3616
_reflns_number_gt                3345
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1278
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3615
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0791P)²+1.6874P] 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         0.990
_refine_diff_density_min         -1.460
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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 0.56451(3) 0.09404(3) -0.05416(3) 0.01101(15) Uani 1.0 2 d . . .
Cl1 Cl 0.12211(14) 0.04572(14) 0.36202(12) 0.0342(4) Uani 1.0 2 d . . .
Cl2 Cl 0.29739(14) 0.22246(12) 0.65519(9) 0.0269(3) Uani 1.0 2 d . . .
Cl3 Cl 0.61909(14) 0.26494(15) 0.46499(11) 0.0346(4) Uani 1.0 2 d . . .
Cl4 Cl -0.08900(12) 0.06389(11) 0.14656(9) 0.0215(3) Uani 1.0 2 d . . .
Cl5 Cl -0.30951(12) 0.56630(12) -0.08385(11) 0.0242(3) Uani 1.0 2 d . . .
Cl6 Cl 0.01965(13) 0.63375(12) -0.25097(10) 0.0269(3) Uani 1.0 2 d . . .
O1 O 0.5291(4) 0.1438(3) 0.1032(3) 0.0145(6) Uani 1.0 2 d . . .
O2 O 0.4034(4) -0.0435(3) 0.2081(3) 0.0163(7) Uani 1.0 2 d . . .
O3 O 0.3627(4) 0.2121(3) -0.0750(3) 0.0155(6) Uani 1.0 2 d . . .
O4 O 0.2346(4) 0.0279(3) 0.0344(3) 0.0143(6) Uani 1.0 2 d . . .
O5 O 0.6960(4) 0.2832(3) -0.1858(3) 0.0168(7) Uani 1.0 2 d . . .
C1 C 0.4507(5) 0.0663(5) 0.1992(4) 0.0142(9) Uani 1.0 2 d . . .
C2 C 0.4096(5) 0.1078(5) 0.3116(4) 0.0162(9) Uani 1.0 2 d . . .
C3 C 0.2668(5) 0.0949(5) 0.3948(5) 0.0224(10) Uani 1.0 2 d . . .
C4 C 0.2323(6) 0.1297(5) 0.4990(5) 0.0242(10) Uani 1.0 2 d . . .
C5 C 0.3425(6) 0.1792(5) 0.5234(4) 0.0194(10) Uani 1.0 2 d . . .
C6 C 0.4832(6) 0.1978(5) 0.4399(4) 0.0208(10) Uani 1.0 2 d . . .
C7 C 0.5153(5) 0.1620(5) 0.3356(4) 0.0206(10) Uani 1.0 2 d . . .
C8 C 0.2412(5) 0.1549(5) -0.0233(4) 0.0137(9) Uani 1.0 2 d . . .
C9 C 0.0982(5) 0.2497(5) -0.0356(4) 0.0145(9) Uani 1.0 2 d . . .
C10 C -0.0495(5) 0.2193(5) 0.0334(4) 0.0161(9) Uani 1.0 2 d . . .
C11 C -0.1736(5) 0.3175(5) 0.0173(4) 0.0191(9) Uani 1.0 2 d . . .
C12 C -0.1530(5) 0.4452(5) -0.0679(4) 0.0186(9) Uani 1.0 2 d . . .
C13 C -0.0078(5) 0.4763(5) -0.1402(4) 0.0182(9) Uani 1.0 2 d . . .
C14 C 0.1140(5) 0.3797(5) -0.1217(4) 0.0181(9) Uani 1.0 2 d . . .
C15 C 0.6172(6) 0.3883(5) -0.2681(4) 0.0216(10) Uani 1.0 2 d . . .
C16 C 0.7407(6) 0.4629(5) -0.3687(5) 0.0292(11) Uani 1.0 2 d . . .
C17 C 0.8678(6) 0.3455(6) -0.3818(5) 0.0310(12) Uani 1.0 2 d . . .
C18 C 0.8515(5) 0.2511(5) -0.2532(4) 0.0194(9) Uani 1.0 2 d . . .
H4 H 0.1344 0.1201 0.5540 0.0291 Uiso 1.0 2 calc R . .
H7 H 0.6119 0.1748 0.2791 0.0247 Uiso 1.0 2 calc R . .
H11 H -0.2727 0.2963 0.0652 0.0229 Uiso 1.0 2 calc R . .
H14 H 0.2128 0.4023 -0.1694 0.0217 Uiso 1.0 2 calc R . .
H15A H 0.5455 0.4528 -0.2273 0.0259 Uiso 1.0 2 calc R . .
H15B H 0.5604 0.3449 -0.2991 0.0259 Uiso 1.0 2 calc R . .
H16A H 0.7720 0.5340 -0.3468 0.0351 Uiso 1.0 2 calc R . .
H16B H 0.7085 0.5075 -0.4440 0.0351 Uiso 1.0 2 calc R . .
H17A H 0.8548 0.2963 -0.4335 0.0371 Uiso 1.0 2 calc R . .
H17B H 0.9682 0.3809 -0.4167 0.0371 Uiso 1.0 2 calc R . .
H18A H 0.8703 0.1527 -0.2510 0.0233 Uiso 1.0 2 calc R . .
H18B H 0.9246 0.2686 -0.2184 0.0233 Uiso 1.0 2 calc R . .



#==============================================================================
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2756(6) yes . 2_655
Ru1 O1 2.081(4) yes . .
Ru1 O2 2.051(4) yes . 2_655
Ru1 O3 2.063(3) yes . .
Ru1 O4 2.068(3) yes . 2_655
Ru1 O5 2.345(3) yes . .
Cl1 C3 1.744(7) yes . .
Cl2 C5 1.730(6) yes . .
Cl3 C6 1.725(7) yes . .
Cl4 C10 1.737(4) yes . .
Cl5 C12 1.733(5) yes . .
Cl6 C13 1.727(4) yes . .
O1 C1 1.267(5) yes . .
O2 C1 1.264(6) yes . .
O3 C8 1.268(6) yes . .
O4 C8 1.262(5) yes . .
O5 C15 1.457(6) yes . .
O5 C18 1.462(5) yes . .
C1 C2 1.499(7) yes . .
C2 C3 1.399(6) yes . .
C2 C7 1.386(8) yes . .
C3 C4 1.372(8) yes . .
C4 C5 1.397(9) yes . .
C5 C6 1.389(6) yes . .
C6 C7 1.382(8) yes . .
C8 C9 1.502(6) yes . .
C9 C10 1.406(6) yes . .
C9 C14 1.395(6) yes . .
C10 C11 1.392(6) yes . .
C11 C12 1.376(6) yes . .
C12 C13 1.398(6) yes . .
C13 C14 1.372(6) yes . .
C15 C16 1.502(6) yes . .
C16 C17 1.527(7) yes . .
C17 C18 1.517(6) yes . .
C4 H4 0.950 no . .
C7 H7 0.950 no . .
C11 H11 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.93(8) yes 2_655 . .
Ru1 Ru1 O2 89.31(9) yes 2_655 . 2_655
Ru1 Ru1 O3 89.24(9) yes 2_655 . .
Ru1 Ru1 O4 89.83(9) yes 2_655 . 2_655
Ru1 Ru1 O5 173.35(10) yes 2_655 . .
O1 Ru1 O2 179.15(12) yes . . 2_655
O1 Ru1 O3 88.50(13) yes . . .
O1 Ru1 O4 92.49(13) yes . . 2_655
O1 Ru1 O5 96.60(12) yes . . .
O2 Ru1 O3 91.11(13) yes 2_655 . .
O2 Ru1 O4 87.89(13) yes 2_655 . 2_655
O2 Ru1 O5 84.15(13) yes 2_655 . .
O3 Ru1 O4 178.64(15) yes . . 2_655
O3 Ru1 O5 89.63(11) yes . . .
O4 Ru1 O5 91.18(11) yes 2_655 . .
Ru1 O1 C1 116.5(4) yes . . .
Ru1 O2 C1 118.7(3) yes 2_655 . .
Ru1 O3 C8 118.3(3) yes . . .
Ru1 O4 C8 117.6(3) yes 2_655 . .
Ru1 O5 C15 116.3(3) yes . . .
Ru1 O5 C18 116.6(3) yes . . .
C15 O5 C18 108.9(3) yes . . .
O1 C1 O2 125.3(5) yes . . .
O1 C1 C2 117.7(5) yes . . .
O2 C1 C2 116.9(4) yes . . .
C1 C2 C3 122.7(5) yes . . .
C1 C2 C7 119.7(4) yes . . .
C3 C2 C7 117.6(5) yes . . .
Cl1 C3 C2 119.9(5) yes . . .
Cl1 C3 C4 118.0(4) yes . . .
C2 C3 C4 122.0(6) yes . . .
C3 C4 C5 119.3(4) yes . . .
Cl2 C5 C4 118.8(4) yes . . .
Cl2 C5 C6 121.5(5) yes . . .
C4 C5 C6 119.7(5) yes . . .
Cl3 C6 C5 120.7(5) yes . . .
Cl3 C6 C7 119.4(4) yes . . .
C5 C6 C7 119.9(6) yes . . .
C2 C7 C6 121.4(4) yes . . .
O3 C8 O4 124.8(4) yes . . .
O3 C8 C9 115.2(4) yes . . .
O4 C8 C9 119.9(4) yes . . .
C8 C9 C10 125.7(4) yes . . .
C8 C9 C14 116.9(4) yes . . .
C10 C9 C14 117.4(4) yes . . .
Cl4 C10 C9 123.4(4) yes . . .
Cl4 C10 C11 115.9(3) yes . . .
C9 C10 C11 120.7(4) yes . . .
C10 C11 C12 120.1(4) yes . . .
Cl5 C12 C11 119.0(4) yes . . .
Cl5 C12 C13 120.7(3) yes . . .
C11 C12 C13 120.3(4) yes . . .
Cl6 C13 C12 121.0(4) yes . . .
Cl6 C13 C14 120.0(4) yes . . .
C12 C13 C14 119.0(4) yes . . .
C9 C14 C13 122.4(4) yes . . .
O5 C15 C16 104.7(4) yes . . .
C15 C16 C17 102.2(4) yes . . .
C16 C17 C18 103.5(4) yes . . .
O5 C18 C17 106.2(4) yes . . .
C3 C4 H4 120.336 no . . .
C5 C4 H4 120.330 no . . .
C2 C7 H7 119.295 no . . .
C6 C7 H7 119.302 no . . .
C10 C11 H11 119.957 no . . .
C12 C11 H11 119.961 no . . .
C9 C14 H14 118.793 no . . .
C13 C14 H14 118.789 no . . .
O5 C15 H15A 110.807 no . . .
O5 C15 H15B 110.813 no . . .
C16 C15 H15A 110.808 no . . .
C16 C15 H15B 110.817 no . . .
H15A C15 H15B 108.875 no . . .
C15 C16 H16A 111.330 no . . .
C15 C16 H16B 111.328 no . . .
C17 C16 H16A 111.325 no . . .
C17 C16 H16B 111.322 no . . .
H16A C16 H16B 109.210 no . . .
C16 C17 H17A 111.055 no . . .
C16 C17 H17B 111.051 no . . .
C18 C17 H17A 111.056 no . . .
C18 C17 H17B 111.061 no . . .
H17A C17 H17B 109.033 no . . .
O5 C18 H18A 110.496 no . . .
O5 C18 H18B 110.492 no . . .
C17 C18 H18A 110.501 no . . .
C17 C18 H18B 110.496 no . . .
H18A C18 H18B 108.671 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 O2 2.896(3) no . .
Cl1 C1 3.092(4) no . .
Cl2 Cl3 3.1732(17) no . .
Cl4 O4 2.905(3) no . .
Cl4 C8 3.246(4) no . .
Cl5 Cl6 3.1726(16) no . .
O1 C3 3.571(5) no . .
O1 C7 2.888(7) no . .
O1 C8 3.483(7) no . .
O2 C3 2.934(7) no . .
O2 C7 3.524(8) no . .
O2 C8 3.462(6) no . .
O2 C8 3.599(5) no . 2_655
O2 C15 3.421(6) no . 2_655
O2 C18 3.335(7) no . 2_655
O3 C1 3.465(6) no . .
O3 C1 3.600(6) no . 2_655
O3 C14 2.690(6) no . .
O3 C15 3.135(5) no . .
O4 C1 3.448(7) no . .
O4 C10 2.967(5) no . .
O4 C18 3.224(5) no . 2_655
C2 C5 2.797(8) no . .
C3 C6 2.757(9) no . .
C4 C7 2.770(6) no . .
C9 C12 2.798(6) no . .
C10 C13 2.779(6) no . .
C11 C14 2.759(6) no . .
Cl1 Cl1 3.3658(18) no . 2_556
Cl1 Cl6 3.2854(18) no . 2_565
Cl2 Cl4 3.5900(17) no . 2_556
Cl2 O2 3.573(4) no . 2_656
Cl2 O3 3.522(4) no . 1_556
Cl2 C14 3.472(5) no . 1_556
Cl4 Cl2 3.5900(17) no . 2_556
Cl4 O4 3.418(4) no . 2_555
Cl5 O1 3.244(3) no . 2_565
Cl5 O3 3.371(4) no . 2_565
Cl5 O5 3.557(4) no . 1_455
Cl6 Cl1 3.2854(18) no . 2_565
O1 Cl5 3.244(3) no . 2_565
O1 C11 3.318(6) no . 1_655
O2 Cl2 3.573(4) no . 2_656
O3 Cl2 3.522(4) no . 1_554
O3 Cl5 3.371(4) no . 2_565
O4 Cl4 3.418(4) no . 2_555
O5 Cl5 3.557(4) no . 1_655
O5 C11 3.257(7) no . 1_655
O5 C12 3.307(8) no . 1_655
C5 C7 3.535(6) no . 2_656
C5 C16 3.574(6) no . 2_665
C7 C5 3.535(6) no . 2_656
C11 O1 3.318(6) no . 1_455
C11 O5 3.257(7) no . 1_455
C11 C18 3.551(8) no . 1_455
C12 O5 3.307(8) no . 1_455
C12 C14 3.556(9) no . 2_565
C12 C18 3.513(8) no . 1_455
C14 Cl2 3.472(5) no . 1_554
C14 C12 3.556(9) no . 2_565
C16 C5 3.574(6) no . 2_665
C18 C11 3.551(8) no . 1_655
C18 C12 3.513(8) no . 1_655
Ru1 H15A 3.5796 no . .
Ru1 H15B 3.2216 no . .
Ru1 H18A 3.1136 no . .
Cl1 H4 2.7673 no . .
Cl1 H17A 3.3175 no . 2_655
Cl1 H18A 2.8166 no . 2_655
Cl2 H4 2.7974 no . .
Cl3 H7 2.7769 no . .
Cl4 H11 2.7274 no . .
Cl4 H18A 2.9354 no . 2_655
Cl4 H18B 3.3965 no . 2_655
Cl5 H11 2.7775 no . .
Cl6 H14 2.7724 no . .
O1 H7 2.6546 no . .
O2 H15B 2.9116 no . 2_655
O2 H18A 2.8413 no . 2_655
O3 H14 2.3421 no . .
O3 H15A 3.0231 no . .
O3 H15B 2.8398 no . .
O4 H18A 2.6764 no . 2_655
O4 H18B 3.4186 no . 2_655
O5 H16A 2.7301 no . .
O5 H16B 3.1930 no . .
O5 H17A 2.8962 no . .
O5 H17B 3.1656 no . .
C1 H7 2.6364 no . .
C2 H4 3.2788 no . .
C3 H7 3.2447 no . .
C5 H7 3.2527 no . .
C6 H4 3.2679 no . .
C8 H14 2.5817 no . .
C9 H11 3.2866 no . .
C10 H14 3.2523 no . .
C12 H14 3.2416 no . .
C13 H11 3.2639 no . .
C15 H14 3.5775 no . .
C15 H17A 2.7492 no . .
C15 H17B 3.2098 no . .
C15 H18A 3.0260 no . .
C15 H18B 3.0502 no . .
C16 H18A 3.1834 no . .
C16 H18B 2.9001 no . .
C17 H15A 3.2181 no . .
C17 H15B 2.7315 no . .
C18 H15A 3.1707 no . .
C18 H15B 2.8618 no . .
C18 H16A 2.7826 no . .
C18 H16B 3.2409 no . .
H14 H15A 3.0832 no . .
H14 H15B 3.1662 no . .
H15A H16A 2.2930 no . .
H15A H16B 2.5391 no . .
H15B H16A 2.8635 no . .
H15B H16B 2.2887 no . .
H15B H17A 2.7696 no . .
H15B H18A 3.2549 no . .
H16A H17A 2.8816 no . .
H16A H17B 2.3126 no . .
H16A H18B 2.9751 no . .
H16B H17A 2.3105 no . .
H16B H17B 2.5738 no . .
H17A H18A 2.2469 no . .
H17A H18B 2.8268 no . .
H17B H18A 2.6325 no . .
H17B H18B 2.2439 no . .
Cl1 H4 2.9501 no . 2_556
Cl2 H14 3.1371 no . 1_556
Cl2 H15B 3.2710 no . 1_556
Cl2 H16B 3.0849 no . 2_665
Cl2 H17B 3.4045 no . 1_456
Cl2 H18B 3.3444 no . 1_456
Cl3 H15B 3.1404 no . 1_556
Cl3 H16B 3.4250 no . 1_556
Cl3 H16B 3.4767 no . 2_665
Cl3 H17A 2.9819 no . 1_556
Cl4 H4 3.4329 no . 2_556
Cl4 H7 2.9763 no . 1_455
Cl5 H15A 3.1613 no . 1_455
Cl5 H16A 3.1947 no . 1_455
Cl6 H16A 3.3846 no . 1_455
Cl6 H17A 3.5238 no . 2_664
O1 H11 2.5152 no . 1_655
O5 H11 3.2414 no . 1_655
C1 H11 3.4967 no . 1_655
C4 H16A 3.3286 no . 2_665
C4 H17A 3.5687 no . 1_456
C4 H17B 3.3930 no . 1_456
C5 H16A 3.2139 no . 2_665
C5 H16B 3.0246 no . 2_665
C6 H16A 3.3881 no . 2_665
C6 H16B 3.2087 no . 2_665
C7 H11 3.2593 no . 1_655
C9 H18B 3.1033 no . 1_455
C10 H7 3.5918 no . 1_455
C10 H18B 3.0366 no . 1_455
C11 H7 3.2182 no . 1_455
C11 H18B 2.9353 no . 1_455
C12 H16A 3.4857 no . 1_455
C12 H18B 2.8714 no . 1_455
C13 H16A 3.5827 no . 1_455
C13 H18B 2.8925 no . 1_455
C14 H18B 3.0091 no . 1_455
C16 H17B 3.3584 no . 2_764
C17 H4 3.1445 no . 1_654
C17 H17B 3.3193 no . 2_764
C18 H4 3.3455 no . 1_654
H4 Cl1 2.9501 no . 2_556
H4 Cl4 3.4329 no . 2_556
H4 C17 3.1445 no . 1_456
H4 C18 3.3455 no . 1_456
H4 H17A 2.8544 no . 1_456
H4 H17B 2.9003 no . 1_456
H4 H18A 2.8975 no . 1_456
H4 H18B 3.5029 no . 1_456
H7 Cl4 2.9763 no . 1_655
H7 C10 3.5918 no . 1_655
H7 C11 3.2182 no . 1_655
H7 H11 2.4703 no . 1_655
H11 O1 2.5152 no . 1_455
H11 O5 3.2414 no . 1_455
H11 C1 3.4967 no . 1_455
H11 C7 3.2593 no . 1_455
H11 H7 2.4703 no . 1_455
H11 H18B 3.4633 no . 1_455
H14 Cl2 3.1371 no . 1_554
H14 H18B 3.5737 no . 1_455
H15A Cl5 3.1613 no . 1_655
H15B Cl2 3.2710 no . 1_554
H15B Cl3 3.1404 no . 1_554
H16A Cl5 3.1947 no . 1_655
H16A Cl6 3.3846 no . 1_655
H16A C4 3.3286 no . 2_665
H16A C5 3.2139 no . 2_665
H16A C6 3.3881 no . 2_665
H16A C12 3.4857 no . 1_655
H16A C13 3.5827 no . 1_655
H16A H17B 3.1197 no . 2_764
H16B Cl2 3.0849 no . 2_665
H16B Cl3 3.4250 no . 1_554
H16B Cl3 3.4767 no . 2_665
H16B C5 3.0246 no . 2_665
H16B C6 3.2087 no . 2_665
H16B H17B 3.1956 no . 2_764
H17A Cl3 2.9819 no . 1_554
H17A Cl6 3.5238 no . 2_664
H17A C4 3.5687 no . 1_654
H17A H4 2.8544 no . 1_654
H17B Cl2 3.4045 no . 1_654
H17B C4 3.3930 no . 1_654
H17B C16 3.3584 no . 2_764
H17B C17 3.3193 no . 2_764
H17B H4 2.9003 no . 1_654
H17B H16A 3.1197 no . 2_764
H17B H16B 3.1956 no . 2_764
H17B H17B 2.6347 no . 2_764
H18A H4 2.8975 no . 1_654
H18B Cl2 3.3444 no . 1_654
H18B C9 3.1033 no . 1_655
H18B C10 3.0366 no . 1_655
H18B C11 2.9353 no . 1_655
H18B C12 2.8714 no . 1_655
H18B C13 2.8925 no . 1_655
H18B C14 3.0091 no . 1_655
H18B H4 3.5029 no . 1_654
H18B H11 3.4633 no . 1_655
H18B H14 3.5737 no . 1_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_Ru2-24Cl2
_database_code_depnum_ccdc_archive 'CCDC 1041316'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 Cl8 O10 Ru2'
_chemical_formula_moiety         'C36 H28 Cl8 O10 Ru2'
_chemical_formula_weight         1106.38
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.9931(19)
_cell_length_b                   11.5843(18)
_cell_length_c                   11.800(3)
_cell_angle_alpha                66.08(2)
_cell_angle_beta                 84.46(3)
_cell_angle_gamma                78.06(3)
_cell_volume                     977.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3901
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.061
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548.00
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_type   none

#==============================================================================
# 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            10394
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             4317
_reflns_number_gt                3496
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1648
_refine_ls_number_restraints     240
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4317
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0876P)²+2.2234P] 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          0.002
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.230
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, 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 1.08904(4) 1.01853(3) 0.05738(3) 0.01650(16) Uani 1.0 2 d . . .
Cl1 Cl 0.9563(3) 0.80439(16) 0.47514(14) 0.0429(4) Uani 1.0 2 d . . .
Cl2 Cl 0.6899(2) 0.38089(15) 0.64800(15) 0.0423(4) Uani 1.0 2 d . . .
Cl3 Cl 0.78817(18) 1.31627(16) 0.21891(16) 0.0403(4) Uani 1.0 2 d . . .
Cl4 Cl 0.13146(17) 1.52421(14) 0.12592(14) 0.0321(4) Uani 1.0 2 d . . .
O1 O 1.0148(5) 0.8740(4) 0.2133(3) 0.0197(7) Uani 1.0 2 d . . .
O2 O 0.8395(5) 0.8341(4) 0.1012(4) 0.0208(7) Uani 1.0 2 d . . .
O3 O 0.8929(5) 1.1475(4) 0.0921(3) 0.0187(7) Uani 1.0 2 d . . .
O4 O 0.7174(4) 1.1114(4) -0.0217(3) 0.0187(7) Uani 1.0 2 d . . .
O5 O 1.2730(5) 1.0372(4) 0.1872(4) 0.0247(7) Uani 1.0 2 d . . .
C1 C 0.9070(7) 0.8134(5) 0.2031(5) 0.0214(7) Uani 1.0 2 d . . .
C2 C 0.8544(7) 0.7083(5) 0.3162(5) 0.0245(7) Uani 1.0 2 d . . .
C3 C 0.8716(7) 0.6970(6) 0.4386(5) 0.0272(8) Uani 1.0 2 d . . .
C4 C 0.8173(7) 0.5975(6) 0.5402(6) 0.0303(9) Uani 1.0 2 d . . .
C5 C 0.7506(8) 0.5075(6) 0.5196(6) 0.0313(9) Uani 1.0 2 d . . .
C6 C 0.7335(8) 0.5148(6) 0.4015(6) 0.0314(9) Uani 1.0 2 d . . .
C7 C 0.7835(7) 0.6171(6) 0.3008(6) 0.0291(9) Uani 1.0 2 d . . .
C8 C 0.7489(6) 1.1655(5) 0.0459(5) 0.0189(7) Uani 1.0 2 d . . .
C9 C 0.6008(6) 1.2549(5) 0.0726(5) 0.0218(7) Uani 1.0 2 d . . .
C10 C 0.6062(7) 1.3251(5) 0.1446(5) 0.0221(8) Uani 1.0 2 d . . .
C11 C 0.4619(7) 1.4073(5) 0.1612(5) 0.0230(8) Uani 1.0 2 d . . .
C12 C 0.3117(7) 1.4186(5) 0.1068(5) 0.0230(8) Uani 1.0 2 d . . .
C13 C 0.2971(7) 1.3495(5) 0.0372(5) 0.0235(8) Uani 1.0 2 d . . .
C14 C 0.4437(7) 1.2698(5) 0.0198(5) 0.0220(8) Uani 1.0 2 d . . .
C15 C 1.2035(8) 1.0657(6) 0.2930(6) 0.0331(9) Uani 1.0 2 d . . .
C16 C 1.3210(14) 0.9728(12) 0.4027(11) 0.0371(11) Uani 0.5700 2 d . . .
C17 C 1.4917(8) 0.9522(7) 0.3368(6) 0.0390(9) Uani 1.0 2 d . . .
C18 C 1.4339(8) 0.9448(6) 0.2223(6) 0.0328(9) Uani 1.0 2 d . . .
C19 C 1.3541(19) 1.0485(16) 0.3690(14) 0.0360(11) Uani 0.4300 2 d . . .
H4 H 0.8262 0.5920 0.6220 0.0364 Uiso 1.0 2 calc R . .
H6 H 0.6884 0.4511 0.3891 0.0377 Uiso 1.0 2 calc R . .
H7 H 0.7682 0.6241 0.2192 0.0350 Uiso 1.0 2 calc R . .
H11 H 0.4669 1.4550 0.2096 0.0276 Uiso 1.0 2 calc R . .
H13 H 0.1911 1.3563 0.0029 0.0281 Uiso 1.0 2 calc R . .
H14 H 0.4374 1.2237 -0.0299 0.0264 Uiso 1.0 2 calc R . .
H18A H 1.5203 0.9677 0.1547 0.0394 Uiso 1.0 2 calc R . .
H18B H 1.4159 0.8570 0.2402 0.0394 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2673(8) yes . 2_775
Ru1 O1 2.059(4) yes . .
Ru1 O2 2.085(4) yes . 2_775
Ru1 O3 2.064(4) yes . .
Ru1 O4 2.064(4) yes . 2_775
Ru1 O5 2.322(5) yes . .
Cl1 C3 1.741(8) yes . .
Cl2 C5 1.742(6) yes . .
Cl3 C10 1.733(6) yes . .
Cl4 C12 1.748(6) yes . .
O1 C1 1.261(8) yes . .
O2 C1 1.278(7) yes . .
O3 C8 1.263(7) yes . .
O4 C8 1.266(8) yes . .
O5 C15 1.449(9) yes . .
O5 C18 1.464(7) yes . .
C1 C2 1.492(7) yes . .
C2 C3 1.415(9) yes . .
C2 C7 1.376(10) yes . .
C3 C4 1.392(8) yes . .
C4 C5 1.375(11) yes . .
C5 C6 1.381(10) yes . .
C6 C7 1.392(8) yes . .
C8 C9 1.503(7) yes . .
C9 C10 1.403(10) yes . .
C9 C14 1.403(8) yes . .
C10 C11 1.389(8) yes . .
C11 C12 1.373(8) yes . .
C12 C13 1.384(10) yes . .
C13 C14 1.388(8) yes . .
C15 C16 1.550(12) yes . .
C15 C19 1.502(18) yes . .
C16 C17 1.528(13) yes . .
C16 C19 0.89(3) yes . .
C17 C18 1.509(11) yes . .
C17 C19 1.534(18) yes . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.49(12) yes 2_775 . .
Ru1 Ru1 O2 89.95(13) yes 2_775 . 2_775
Ru1 Ru1 O3 90.11(12) yes 2_775 . .
Ru1 Ru1 O4 89.07(12) yes 2_775 . 2_775
Ru1 Ru1 O5 174.81(9) yes 2_775 . .
O1 Ru1 O2 179.18(13) yes . . 2_775
O1 Ru1 O3 88.95(14) yes . . .
O1 Ru1 O4 90.83(14) yes . . 2_775
O1 Ru1 O5 85.89(15) yes . . .
O2 Ru1 O3 90.44(14) yes 2_775 . .
O2 Ru1 O4 89.77(14) yes 2_775 . 2_775
O2 Ru1 O5 94.70(15) yes 2_775 . .
O3 Ru1 O4 179.16(17) yes . . 2_775
O3 Ru1 O5 92.15(16) yes . . .
O4 Ru1 O5 88.65(16) yes 2_775 . .
Ru1 O1 C1 119.1(3) yes . . .
Ru1 O2 C1 116.9(4) yes 2_775 . .
Ru1 O3 C8 117.7(4) yes . . .
Ru1 O4 C8 118.6(3) yes 2_775 . .
Ru1 O5 C15 119.4(4) yes . . .
Ru1 O5 C18 118.9(5) yes . . .
C15 O5 C18 109.1(5) yes . . .
O1 C1 O2 124.5(5) yes . . .
O1 C1 C2 118.9(5) yes . . .
O2 C1 C2 116.5(6) yes . . .
C1 C2 C3 124.0(6) yes . . .
C1 C2 C7 118.2(6) yes . . .
C3 C2 C7 117.8(5) yes . . .
Cl1 C3 C2 124.0(4) yes . . .
Cl1 C3 C4 114.9(6) yes . . .
C2 C3 C4 121.1(7) yes . . .
C3 C4 C5 118.6(7) yes . . .
Cl2 C5 C4 118.0(5) yes . . .
Cl2 C5 C6 120.2(6) yes . . .
C4 C5 C6 121.8(6) yes . . .
C5 C6 C7 118.8(7) yes . . .
C2 C7 C6 121.8(7) yes . . .
O3 C8 O4 124.5(5) yes . . .
O3 C8 C9 119.5(6) yes . . .
O4 C8 C9 116.0(5) yes . . .
C8 C9 C10 125.8(5) yes . . .
C8 C9 C14 116.9(6) yes . . .
C10 C9 C14 117.4(5) yes . . .
Cl3 C10 C9 123.6(4) yes . . .
Cl3 C10 C11 115.4(6) yes . . .
C9 C10 C11 121.0(6) yes . . .
C10 C11 C12 119.1(7) yes . . .
Cl4 C12 C11 118.8(5) yes . . .
Cl4 C12 C13 118.5(4) yes . . .
C11 C12 C13 122.6(5) yes . . .
C12 C13 C14 117.4(6) yes . . .
C9 C14 C13 122.5(7) yes . . .
O5 C15 C16 105.5(7) yes . . .
O5 C15 C19 106.1(8) yes . . .
C16 C15 C19 33.8(8) yes . . .
C15 C16 C17 102.1(7) yes . . .
C15 C16 C19 70.1(12) yes . . .
C17 C16 C19 73.5(13) yes . . .
C16 C17 C18 101.4(7) yes . . .
C16 C17 C19 33.7(8) yes . . .
C18 C17 C19 107.2(8) yes . . .
O5 C18 C17 105.6(6) yes . . .
C15 C19 C16 76.1(15) yes . . .
C15 C19 C17 104.0(13) yes . . .
C16 C19 C17 72.7(14) yes . . .
C3 C4 H4 120.677 no . . .
C5 C4 H4 120.677 no . . .
C5 C6 H6 120.599 no . . .
C7 C6 H6 120.601 no . . .
C2 C7 H7 119.105 no . . .
C6 C7 H7 119.108 no . . .
C10 C11 H11 120.447 no . . .
C12 C11 H11 120.451 no . . .
C12 C13 H13 121.321 no . . .
C14 C13 H13 121.327 no . . .
C9 C14 H14 118.735 no . . .
C13 C14 H14 118.735 no . . .
O5 C18 H18A 110.616 no . . .
O5 C18 H18B 110.613 no . . .
C17 C18 H18A 110.612 no . . .
C17 C18 H18B 110.608 no . . .
H18A C18 H18B 108.744 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 O1 2.877(4) no . .
Cl1 C1 3.229(7) no . .
Cl3 O3 2.866(5) no . .
Cl3 C8 3.249(7) no . .
O1 C3 2.924(6) no . .
O1 C7 3.573(8) no . .
O1 C8 3.500(6) no . .
O1 C8 3.577(7) no . 2_775
O1 C15 3.383(10) no . .
O2 C7 2.744(6) no . .
O2 C8 3.549(7) no . .
O2 C8 3.568(6) no . 2_775
O3 C1 3.528(7) no . .
O3 C1 3.584(7) no . 2_775
O3 C10 2.946(7) no . .
O3 C15 3.319(8) no . .
O4 C1 3.527(6) no . .
O4 C1 3.561(6) no . 2_775
O4 C14 2.693(7) no . .
O4 C18 3.101(9) no . 2_775
C2 C5 2.783(8) no . .
C3 C6 2.770(11) no . .
C4 C7 2.777(10) no . .
C9 C12 2.779(8) no . .
C10 C13 2.796(8) no . .
C11 C14 2.764(10) no . .
Cl1 C19 3.515(17) no . 2_776
Cl2 O1 3.304(4) no . 2_766
Cl2 C2 3.592(6) no . 2_766
Cl2 C3 3.591(6) no . 2_766
Cl2 C6 3.372(6) no . 2_666
Cl4 C7 3.550(7) no . 1_465
O1 Cl2 3.304(4) no . 2_766
O2 C13 3.536(9) no . 2_675
O2 C14 3.428(8) no . 2_675
O5 C13 3.360(7) no . 1_655
O5 C14 3.117(7) no . 1_655
C2 Cl2 3.592(6) no . 2_766
C3 Cl2 3.591(6) no . 2_766
C3 C5 3.370(8) no . 2_766
C4 C5 3.521(8) no . 2_766
C4 C6 3.589(8) no . 2_766
C5 C3 3.370(8) no . 2_766
C5 C4 3.521(8) no . 2_766
C6 Cl2 3.372(6) no . 2_666
C6 C4 3.589(8) no . 2_766
C7 Cl4 3.550(7) no . 1_645
C10 C12 3.367(7) no . 2_685
C11 C11 3.596(7) no . 2_685
C11 C12 3.547(7) no . 2_685
C12 C10 3.367(7) no . 2_685
C12 C11 3.547(7) no . 2_685
C13 O2 3.536(9) no . 2_675
C13 O5 3.360(7) no . 1_455
C14 O2 3.428(8) no . 2_675
C14 O5 3.117(7) no . 1_455
C14 C18 3.562(8) no . 1_455
C18 C14 3.562(8) no . 1_655
C19 Cl1 3.515(17) no . 2_776
Ru1 H18A 3.5947 no . .
Ru1 H18B 3.2826 no . .
Cl1 H4 2.7187 no . .
Cl2 H4 2.7734 no . .
Cl2 H6 2.8252 no . .
Cl3 H11 2.7188 no . .
Cl4 H11 2.7904 no . .
Cl4 H13 2.8088 no . .
O1 H18B 3.2097 no . .
O2 H7 2.4195 no . .
O4 H14 2.3337 no . .
O4 H18A 3.0618 no . 2_775
O4 H18B 2.7428 no . 2_775
C1 H7 2.5886 no . .
C2 H4 3.3039 no . .
C2 H6 3.2726 no . .
C3 H7 3.2514 no . .
C4 H6 3.2630 no . .
C5 H7 3.2419 no . .
C6 H4 3.2644 no . .
C8 H14 2.5888 no . .
C9 H11 3.2881 no . .
C9 H13 3.3055 no . .
C10 H14 3.2554 no . .
C11 H13 3.2754 no . .
C12 H14 3.2262 no . .
C13 H11 3.2718 no . .
C15 H18A 3.1427 no . .
C15 H18B 2.9040 no . .
C16 H18A 3.2104 no . .
C16 H18B 2.7270 no . .
C18 H14 3.5113 no . 2_775
C19 H18A 3.1286 no . .
C19 H18B 3.0996 no . .
H6 H7 2.3381 no . .
H13 H14 2.3391 no . .
H14 H18A 3.0724 no . 2_775
H14 H18B 3.0452 no . 2_775
Cl1 H6 3.5988 no . 2_766
Cl2 H6 3.2014 no . 2_666
Cl2 H11 3.0343 no . 2_676
Cl2 H18B 2.8015 no . 2_766
Cl3 H6 2.9716 no . 1_565
Cl3 H7 3.5380 no . 1_565
Cl4 H4 2.7446 no . 2_676
Cl4 H7 3.1633 no . 1_465
Cl4 H13 2.9060 no . 2_585
O2 H13 2.9847 no . 2_675
O2 H14 2.7352 no . 2_675
O2 H18A 2.8554 no . 1_455
O3 H13 3.5324 no . 1_655
O4 H18A 2.6892 no . 1_455
O5 H13 3.4036 no . 1_655
O5 H14 2.9993 no . 1_655
C1 H18A 3.2098 no . 1_455
C2 H18A 3.5796 no . 1_455
C2 H18B 3.5931 no . 1_455
C4 H11 3.4743 no . 2_676
C5 H6 3.5626 no . 2_666
C6 H4 3.5045 no . 2_766
C7 H4 3.4729 no . 2_766
C7 H13 3.4593 no . 2_675
C7 H14 3.4203 no . 2_675
C7 H18B 3.5045 no . 1_455
C8 H18A 3.0221 no . 1_455
C9 H18A 3.2518 no . 1_455
C11 H4 3.2737 no . 2_676
C12 H4 3.2447 no . 2_676
C13 H7 3.0027 no . 2_675
C13 H11 3.5394 no . 2_685
C14 H7 3.0959 no . 2_675
C14 H11 3.4012 no . 2_685
C14 H18A 3.1535 no . 1_455
C18 H14 3.3941 no . 1_655
H4 Cl4 2.7446 no . 2_676
H4 C6 3.5045 no . 2_766
H4 C7 3.4729 no . 2_766
H4 C11 3.2737 no . 2_676
H4 C12 3.2447 no . 2_676
H4 H11 2.9132 no . 2_676
H6 Cl1 3.5988 no . 2_766
H6 Cl2 3.2014 no . 2_666
H6 Cl3 2.9716 no . 1_545
H6 C5 3.5626 no . 2_666
H6 H11 2.8702 no . 1_545
H7 Cl3 3.5380 no . 1_545
H7 Cl4 3.1633 no . 1_645
H7 C13 3.0027 no . 2_675
H7 C14 3.0959 no . 2_675
H7 H11 3.4406 no . 1_545
H7 H13 2.5320 no . 2_675
H7 H14 2.6680 no . 2_675
H7 H18B 3.5402 no . 1_455
H11 Cl2 3.0343 no . 2_676
H11 C4 3.4743 no . 2_676
H11 C13 3.5394 no . 2_685
H11 C14 3.4012 no . 2_685
H11 H4 2.9132 no . 2_676
H11 H6 2.8702 no . 1_565
H11 H7 3.4406 no . 1_565
H13 Cl4 2.9060 no . 2_585
H13 O2 2.9847 no . 2_675
H13 O3 3.5324 no . 1_455
H13 O5 3.4036 no . 1_455
H13 C7 3.4593 no . 2_675
H13 H7 2.5320 no . 2_675
H14 O2 2.7352 no . 2_675
H14 O5 2.9993 no . 1_455
H14 C7 3.4203 no . 2_675
H14 C18 3.3941 no . 1_455
H14 H7 2.6680 no . 2_675
H14 H18A 2.8647 no . 1_455
H18A O2 2.8554 no . 1_655
H18A O4 2.6892 no . 1_655
H18A C1 3.2098 no . 1_655
H18A C2 3.5796 no . 1_655
H18A C8 3.0221 no . 1_655
H18A C9 3.2518 no . 1_655
H18A C14 3.1535 no . 1_655
H18A H14 2.8647 no . 1_655
H18A H18A 3.4509 no . 2_875
H18B Cl2 2.8015 no . 2_766
H18B C2 3.5931 no . 1_655
H18B C7 3.5045 no . 1_655
H18B H7 3.5402 no . 1_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_Ru2-24F2
_database_code_depnum_ccdc_archive 'CCDC 1041317'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 F8 O10 Ru2'
_chemical_formula_moiety         'C36 H28 F8 O10 Ru2'
_chemical_formula_weight         974.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.8183(10)
_cell_length_b                   10.9306(9)
_cell_length_c                   11.4882(11)
_cell_angle_alpha                67.979(11)
_cell_angle_beta                 82.987(15)
_cell_angle_gamma                76.434(15)
_cell_volume                     884.12(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4112
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.076
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484.00
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.930

#==============================================================================
# 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            9272
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3623
_reflns_number_gt                3189
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0817
_refine_ls_number_restraints     264
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3621
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0396P)²+0.7723P] 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         0.910
_refine_diff_density_min         -0.900
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, 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 -0.08558(3) -0.01966(2) 0.93866(2) 0.01149(9) Uani 1.0 2 d . . .
F1 F 0.0853(3) 0.2148(2) 0.54468(18) 0.0323(5) Uani 1.0 2 d . . .
F2 F 0.3049(3) 0.6074(2) 0.37988(18) 0.0305(5) Uani 1.0 2 d . . .
F3 F 0.2662(3) -0.3470(2) 0.80868(18) 0.0256(5) Uani 1.0 2 d . . .
F4 F 0.8650(3) -0.5333(2) 0.86079(18) 0.0287(5) Uani 1.0 2 d . . .
O1 O -0.0114(3) 0.1340(2) 0.78615(19) 0.0144(4) Uani 1.0 2 d . . .
O2 O 0.1585(3) 0.1750(2) 0.90593(18) 0.0138(4) Uani 1.0 2 d . . .
O3 O 0.1249(3) -0.1526(2) 0.89770(19) 0.0141(4) Uani 1.0 2 d . . .
O4 O 0.2943(3) -0.1132(2) 1.01882(19) 0.0140(4) Uani 1.0 2 d . . .
O5 O -0.2532(3) -0.0355(2) 0.79315(19) 0.0168(4) Uani 1.0 2 d . . .
C1 C 0.0955(4) 0.1969(3) 0.8011(3) 0.0142(5) Uani 1.0 2 d . . .
C2 C 0.1540(4) 0.3034(3) 0.6886(3) 0.0156(5) Uani 1.0 2 d . . .
C3 C 0.1433(4) 0.3096(3) 0.5664(3) 0.0185(6) Uani 1.0 2 d . . .
C4 C 0.1952(4) 0.4091(4) 0.4619(3) 0.0210(6) Uani 1.0 2 d . . .
C5 C 0.2571(4) 0.5070(4) 0.4810(3) 0.0219(6) Uani 1.0 2 d . . .
C6 C 0.2705(4) 0.5082(4) 0.6001(3) 0.0216(6) Uani 1.0 2 d . . .
C7 C 0.2199(4) 0.4053(3) 0.7024(3) 0.0185(6) Uani 1.0 2 d . . .
C8 C 0.2702(4) -0.1712(3) 0.9460(3) 0.0136(5) Uani 1.0 2 d . . .
C9 C 0.4257(4) -0.2652(3) 0.9177(3) 0.0141(5) Uani 1.0 2 d . . .
C10 C 0.4195(4) -0.3491(3) 0.8530(3) 0.0169(6) Uani 1.0 2 d . . .
C11 C 0.5643(4) -0.4394(3) 0.8331(3) 0.0182(6) Uani 1.0 2 d . . .
C12 C 0.7219(4) -0.4435(4) 0.8786(3) 0.0198(6) Uani 1.0 2 d . . .
C13 C 0.7396(4) -0.3613(3) 0.9406(3) 0.0182(6) Uani 1.0 2 d . . .
C14 C 0.5901(4) -0.2739(3) 0.9607(3) 0.0157(6) Uani 1.0 2 d . . .
C15 C -0.4099(5) 0.0705(4) 0.7493(3) 0.0249(6) Uani 1.0 2 d . . .
C16 C -0.4384(5) 0.0768(5) 0.6185(4) 0.0371(7) Uani 1.0 2 d . . .
C17 C -0.2480(6) 0.0453(5) 0.5670(4) 0.0333(8) Uani 0.8400 2 d . . .
C18 C -0.1606(5) -0.0639(4) 0.6835(4) 0.0269(6) Uani 1.0 2 d . . .
C19 C -0.311(3) -0.045(3) 0.607(3) 0.0319(10) Uani 0.1600 2 d . . .
H4 H 0.1883 0.4097 0.3797 0.0252 Uiso 1.0 2 calc R . .
H6 H 0.3131 0.5777 0.6108 0.0259 Uiso 1.0 2 calc R . .
H7 H 0.2302 0.4037 0.7845 0.0222 Uiso 1.0 2 calc R . .
H11 H 0.5563 -0.4966 0.7899 0.0218 Uiso 1.0 2 calc R . .
H13 H 0.8506 -0.3646 0.9686 0.0218 Uiso 1.0 2 calc R . .
H14 H 0.5990 -0.2178 1.0050 0.0189 Uiso 1.0 2 calc R . .
H15A H -0.3910 0.1580 0.7463 0.0299 Uiso 1.0 2 calc R . .
H15B H -0.5132 0.0480 0.8059 0.0299 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2686(5) yes . 2_557
Ru1 O1 2.0569(19) yes . .
Ru1 O2 2.0805(19) yes . 2_557
Ru1 O3 2.060(2) yes . .
Ru1 O4 2.058(2) yes . 2_557
Ru1 O5 2.324(3) yes . .
F1 C3 1.335(5) yes . .
F2 C5 1.350(4) yes . .
F3 C10 1.350(4) yes . .
F4 C12 1.356(4) yes . .
O1 C1 1.262(5) yes . .
O2 C1 1.274(4) yes . .
O3 C8 1.265(4) yes . .
O4 C8 1.277(5) yes . .
O5 C15 1.464(4) yes . .
O5 C18 1.475(5) yes . .
C1 C2 1.487(4) yes . .
C2 C3 1.393(5) yes . .
C2 C7 1.397(6) yes . .
C3 C4 1.377(4) yes . .
C4 C5 1.369(6) yes . .
C5 C6 1.390(6) yes . .
C6 C7 1.380(4) yes . .
C8 C9 1.486(4) yes . .
C9 C10 1.391(6) yes . .
C9 C14 1.403(5) yes . .
C10 C11 1.375(5) yes . .
C11 C12 1.381(5) yes . .
C12 C13 1.377(6) yes . .
C13 C14 1.381(5) yes . .
C15 C16 1.519(6) yes . .
C16 C17 1.543(6) yes . .
C16 C19 1.50(3) yes . .
C17 C18 1.524(5) yes . .
C17 C19 1.12(3) yes . .
C18 C19 1.48(3) yes . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.58(8) yes 2_557 . .
Ru1 Ru1 O2 89.80(7) yes 2_557 . 2_557
Ru1 Ru1 O3 90.16(8) yes 2_557 . .
Ru1 Ru1 O4 89.19(8) yes 2_557 . 2_557
Ru1 Ru1 O5 172.78(5) yes 2_557 . .
O1 Ru1 O2 179.36(10) yes . . 2_557
O1 Ru1 O3 89.17(8) yes . . .
O1 Ru1 O4 90.96(8) yes . . 2_557
O1 Ru1 O5 83.27(9) yes . . .
O2 Ru1 O3 90.72(8) yes 2_557 . .
O2 Ru1 O4 89.14(8) yes 2_557 . 2_557
O2 Ru1 O5 97.36(9) yes 2_557 . .
O3 Ru1 O4 179.34(10) yes . . 2_557
O3 Ru1 O5 90.70(9) yes . . .
O4 Ru1 O5 89.95(9) yes 2_557 . .
Ru1 O1 C1 118.82(18) yes . . .
Ru1 O2 C1 117.1(2) yes 2_557 . .
Ru1 O3 C8 117.9(3) yes . . .
Ru1 O4 C8 118.65(18) yes 2_557 . .
Ru1 O5 C15 117.7(3) yes . . .
Ru1 O5 C18 118.0(2) yes . . .
C15 O5 C18 108.1(3) yes . . .
O1 C1 O2 124.7(3) yes . . .
O1 C1 C2 118.0(3) yes . . .
O2 C1 C2 117.3(3) yes . . .
C1 C2 C3 123.0(4) yes . . .
C1 C2 C7 120.2(3) yes . . .
C3 C2 C7 116.8(3) yes . . .
F1 C3 C2 120.8(3) yes . . .
F1 C3 C4 116.1(4) yes . . .
C2 C3 C4 123.2(4) yes . . .
C3 C4 C5 117.5(4) yes . . .
F2 C5 C4 118.6(4) yes . . .
F2 C5 C6 118.8(4) yes . . .
C4 C5 C6 122.6(3) yes . . .
C5 C6 C7 118.0(4) yes . . .
C2 C7 C6 121.9(4) yes . . .
O3 C8 O4 124.1(3) yes . . .
O3 C8 C9 119.5(4) yes . . .
O4 C8 C9 116.3(3) yes . . .
C8 C9 C10 124.3(3) yes . . .
C8 C9 C14 118.9(4) yes . . .
C10 C9 C14 116.8(3) yes . . .
F3 C10 C9 120.5(3) yes . . .
F3 C10 C11 116.6(4) yes . . .
C9 C10 C11 122.9(4) yes . . .
C10 C11 C12 117.3(4) yes . . .
F4 C12 C11 117.7(4) yes . . .
F4 C12 C13 119.1(3) yes . . .
C11 C12 C13 123.2(3) yes . . .
C12 C13 C14 117.6(4) yes . . .
C9 C14 C13 122.1(4) yes . . .
O5 C15 C16 105.7(3) yes . . .
C15 C16 C17 102.3(4) yes . . .
C15 C16 C19 103.5(10) yes . . .
C17 C16 C19 43.3(10) yes . . .
C16 C17 C18 101.0(3) yes . . .
C16 C17 C19 66.5(13) yes . . .
C18 C17 C19 66.0(12) yes . . .
O5 C18 C17 106.9(3) yes . . .
O5 C18 C19 101.0(10) yes . . .
C17 C18 C19 43.9(10) yes . . .
C16 C19 C17 70.2(15) yes . . .
C16 C19 C18 105(2) yes . . .
C17 C19 C18 70.1(16) yes . . .
C3 C4 H4 121.239 no . . .
C5 C4 H4 121.244 no . . .
C5 C6 H6 121.005 no . . .
C7 C6 H6 121.008 no . . .
C2 C7 H7 119.039 no . . .
C6 C7 H7 119.030 no . . .
C10 C11 H11 121.331 no . . .
C12 C11 H11 121.337 no . . .
C12 C13 H13 121.205 no . . .
C14 C13 H13 121.203 no . . .
C9 C14 H14 118.926 no . . .
C13 C14 H14 118.928 no . . .
O5 C15 H15A 110.595 no . . .
O5 C15 H15B 110.598 no . . .
C16 C15 H15A 110.596 no . . .
C16 C15 H15B 110.593 no . . .
H15A C15 H15B 108.734 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O1 2.648(3) no . .
F1 C1 2.888(4) no . .
F1 C5 3.544(5) no . .
F1 C17 3.469(6) no . .
F2 C3 3.581(4) no . .
F3 O3 2.653(4) no . .
F3 C8 2.915(5) no . .
F3 C12 3.571(4) no . .
F4 C10 3.585(4) no . .
F4 C14 3.600(4) no . .
O1 C3 2.869(4) no . .
O1 C7 3.597(5) no . .
O1 C8 3.506(3) no . .
O1 C8 3.572(4) no . 2_557
O1 C15 3.454(5) no . .
O1 C18 3.297(6) no . .
O2 C7 2.813(4) no . .
O2 C8 3.540(4) no . .
O2 C8 3.571(4) no . 2_557
O3 C1 3.514(4) no . .
O3 C1 3.585(4) no . 2_557
O3 C10 2.898(4) no . .
O3 C18 3.243(5) no . .
O4 C1 3.504(3) no . .
O4 C1 3.571(4) no . 2_557
O4 C14 2.735(4) no . .
O4 C15 3.138(5) no . 2_557
C2 C5 2.772(4) no . .
C3 C6 2.755(6) no . .
C4 C7 2.777(6) no . .
C9 C12 2.766(5) no . .
C10 C13 2.767(5) no . .
C11 C14 2.773(6) no . .
F1 F2 3.417(3) no . 2_566
F1 C5 3.493(4) no . 2_566
F1 C17 3.462(6) no . 2_556
F1 C18 3.513(5) no . 2_556
F1 C19 3.12(3) no . 2_556
F2 F1 3.417(3) no . 2_566
F2 O1 3.298(3) no . 2_566
F2 C2 3.593(4) no . 2_566
F2 C3 3.447(4) no . 2_566
F2 C6 3.267(4) no . 2_666
F2 C11 3.505(5) no . 2_656
F2 C15 3.523(5) no . 2_566
F3 C6 3.324(5) no . 1_545
F3 C7 3.464(5) no . 1_545
F3 C12 3.460(4) no . 2_647
F3 C13 3.408(4) no . 2_647
F4 O2 3.364(3) no . 1_645
F4 O3 3.503(3) no . 2_647
F4 C1 3.337(4) no . 1_645
F4 C2 3.444(4) no . 1_645
F4 C4 3.487(4) no . 2_656
F4 C7 3.205(4) no . 1_645
F4 C8 3.483(4) no . 2_647
O1 F2 3.298(3) no . 2_566
O2 F4 3.364(3) no . 1_465
O2 C13 3.418(5) no . 2_657
O2 C14 3.217(5) no . 2_657
O3 F4 3.503(3) no . 2_647
O5 C13 3.332(4) no . 1_455
O5 C14 3.026(4) no . 1_455
C1 F4 3.337(4) no . 1_465
C2 F2 3.593(4) no . 2_566
C2 F4 3.444(4) no . 1_465
C3 F2 3.447(4) no . 2_566
C3 C4 3.494(5) no . 2_566
C3 C5 3.281(5) no . 2_566
C3 C16 3.600(5) no . 1_655
C4 F4 3.487(4) no . 2_656
C4 C3 3.494(5) no . 2_566
C4 C4 3.441(5) no . 2_566
C4 C5 3.484(5) no . 2_566
C5 F1 3.493(4) no . 2_566
C5 C3 3.281(5) no . 2_566
C5 C4 3.484(5) no . 2_566
C6 F2 3.267(4) no . 2_666
C6 F3 3.324(5) no . 1_565
C7 F3 3.464(5) no . 1_565
C7 F4 3.205(4) no . 1_465
C8 F4 3.483(4) no . 2_647
C9 C11 3.410(4) no . 2_647
C9 C12 3.525(5) no . 2_647
C10 C11 3.476(4) no . 2_647
C10 C12 3.312(4) no . 2_647
C10 C13 3.562(5) no . 2_647
C11 F2 3.505(5) no . 2_656
C11 C9 3.410(4) no . 2_647
C11 C10 3.476(4) no . 2_647
C11 C14 3.522(5) no . 2_647
C12 F3 3.460(4) no . 2_647
C12 C9 3.525(5) no . 2_647
C12 C10 3.312(4) no . 2_647
C13 F3 3.408(4) no . 2_647
C13 O2 3.418(5) no . 2_657
C13 O5 3.332(4) no . 1_655
C13 C10 3.562(5) no . 2_647
C14 O2 3.217(5) no . 2_657
C14 O5 3.026(4) no . 1_655
C14 C11 3.522(5) no . 2_647
C15 F2 3.523(5) no . 2_566
C16 C3 3.600(5) no . 1_455
C16 C19 3.59(3) no . 2_456
C17 F1 3.462(6) no . 2_556
C18 F1 3.513(5) no . 2_556
C19 F1 3.12(3) no . 2_556
C19 C16 3.59(3) no . 2_456
Ru1 H15A 3.2016 no . .
F1 H4 2.4865 no . .
F2 H4 2.5361 no . .
F2 H6 2.5562 no . .
F3 H11 2.5042 no . .
F4 H11 2.5362 no . .
F4 H13 2.5551 no . .
O1 H15A 2.9941 no . .
O2 H7 2.5222 no . .
O4 H14 2.4029 no . .
O4 H15A 2.7245 no . 2_557
O4 H15B 3.1594 no . 2_557
C1 H7 2.6458 no . .
C2 H4 3.2921 no . .
C2 H6 3.2866 no . .
C3 H7 3.2370 no . .
C4 H6 3.2744 no . .
C5 H7 3.2335 no . .
C6 H4 3.2788 no . .
C8 H14 2.6230 no . .
C9 H11 3.2878 no . .
C9 H13 3.2961 no . .
C10 H14 3.2404 no . .
C11 H13 3.2805 no . .
C12 H14 3.2172 no . .
C13 H11 3.2810 no . .
C17 H15A 2.7766 no . .
C17 H15B 3.2366 no . .
C18 H15A 2.9322 no . .
C18 H15B 3.1362 no . .
C19 H15A 3.1058 no . .
C19 H15B 2.9757 no . .
H6 H7 2.3309 no . .
H13 H14 2.3330 no . .
H14 H15A 3.3161 no . 2_557
H14 H15B 3.2704 no . 2_557
Ru1 H14 3.4874 no . 1_455
F2 H6 3.1787 no . 2_666
F2 H11 2.6614 no . 2_656
F2 H15A 2.6291 no . 2_566
F3 H6 2.6525 no . 1_545
F3 H7 2.9199 no . 1_545
F3 H13 3.5409 no . 1_455
F3 H13 3.4716 no . 2_647
F4 H4 2.6174 no . 2_656
F4 H7 2.8831 no . 1_645
F4 H13 2.8792 no . 2_747
O2 H13 2.9195 no . 2_657
O2 H14 2.4717 no . 2_657
O2 H15B 2.9391 no . 1_655
O3 H13 3.3344 no . 1_455
O4 H15B 2.9097 no . 1_655
O5 H13 3.3547 no . 1_455
O5 H14 2.8259 no . 1_455
C1 H14 3.5578 no . 2_657
C1 H15B 3.1064 no . 1_655
C2 H4 3.5131 no . 2_566
C2 H15A 3.5715 no . 1_655
C2 H15B 3.3178 no . 1_655
C4 H11 3.2373 no . 2_656
C5 H6 3.4159 no . 2_666
C5 H11 3.3016 no . 2_656
C6 H4 3.4882 no . 2_566
C6 H11 3.2859 no . 1_565
C7 H4 3.3824 no . 2_566
C7 H11 3.4431 no . 1_565
C7 H14 3.4849 no . 2_657
C7 H15A 3.5084 no . 1_655
C8 H15B 3.0896 no . 1_655
C9 H11 3.3863 no . 2_647
C9 H15B 3.3045 no . 1_655
C10 H6 3.4090 no . 1_545
C11 H4 2.8929 no . 2_656
C11 H6 3.3333 no . 1_545
C12 H4 2.8680 no . 2_656
C13 H7 3.0462 no . 2_657
C14 H7 3.0844 no . 2_657
C14 H11 3.3126 no . 2_647
C14 H15B 3.2433 no . 1_655
C15 H14 3.4009 no . 1_455
H4 F4 2.6174 no . 2_656
H4 C2 3.5131 no . 2_566
H4 C6 3.4882 no . 2_566
H4 C7 3.3824 no . 2_566
H4 C11 2.8929 no . 2_656
H4 C12 2.8680 no . 2_656
H4 H11 2.6901 no . 2_656
H6 F2 3.1787 no . 2_666
H6 F3 2.6525 no . 1_565
H6 C5 3.4159 no . 2_666
H6 C10 3.4090 no . 1_565
H6 C11 3.3333 no . 1_565
H6 H11 2.7353 no . 1_565
H7 F3 2.9199 no . 1_565
H7 F4 2.8831 no . 1_465
H7 C13 3.0462 no . 2_657
H7 C14 3.0844 no . 2_657
H7 H11 3.0138 no . 1_565
H7 H13 2.7224 no . 2_657
H7 H14 2.7558 no . 2_657
H11 F2 2.6614 no . 2_656
H11 C4 3.2373 no . 2_656
H11 C5 3.3016 no . 2_656
H11 C6 3.2859 no . 1_545
H11 C7 3.4431 no . 1_545
H11 C9 3.3863 no . 2_647
H11 C14 3.3126 no . 2_647
H11 H4 2.6901 no . 2_656
H11 H6 2.7353 no . 1_545
H11 H7 3.0138 no . 1_545
H11 H14 3.5122 no . 2_647
H13 F3 3.5409 no . 1_655
H13 F3 3.4716 no . 2_647
H13 F4 2.8792 no . 2_747
H13 O2 2.9195 no . 2_657
H13 O3 3.3344 no . 1_655
H13 O5 3.3547 no . 1_655
H13 H7 2.7224 no . 2_657
H13 H13 3.2105 no . 2_747
H14 Ru1 3.4874 no . 1_655
H14 O2 2.4717 no . 2_657
H14 O5 2.8259 no . 1_655
H14 C1 3.5578 no . 2_657
H14 C7 3.4849 no . 2_657
H14 C15 3.4009 no . 1_655
H14 H7 2.7558 no . 2_657
H14 H11 3.5122 no . 2_647
H14 H15B 2.9585 no . 1_655
H15A F2 2.6291 no . 2_566
H15A C2 3.5715 no . 1_455
H15A C7 3.5084 no . 1_455
H15B O2 2.9391 no . 1_455
H15B O4 2.9097 no . 1_455
H15B C1 3.1064 no . 1_455
H15B C2 3.3178 no . 1_455
H15B C8 3.0896 no . 1_455
H15B C9 3.3045 no . 1_455
H15B C14 3.2433 no . 1_455
H15B H14 2.9585 no . 1_455

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

#==============================================================================
# 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__110111_suzuki
_database_code_depnum_ccdc_archive 'CCDC 1041318'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 Cl8 O10 Ru2'
_chemical_formula_moiety         'C36 H28 Cl8 O10 Ru2'
_chemical_formula_weight         1106.38
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3505(5)
_cell_length_b                   19.7565(11)
_cell_length_c                   22.4500(13)
_cell_angle_alpha                90.0602(7)
_cell_angle_beta                 97.1420(10)
_cell_angle_gamma                100.4293(9)
_cell_volume                     4045.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12054
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192.00
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.766

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            27499
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             13920
_reflns_number_gt                12579
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0632
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13891
_refine_ls_number_parameters     1018
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0345P)²+2.6069P] 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          0.006
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.710
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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 -0.08023(2) 0.765814(9) 0.766545(8) 0.01228(5) Uani 1.0 2 d . . .
Ru2 Ru 0.09447(2) 0.735665(9) 0.715767(8) 0.01294(5) Uani 1.0 2 d . . .
Ru3 Ru 0.52179(2) 1.208656(9) 0.730654(8) 0.01298(5) Uani 1.0 2 d . . .
Ru4 Ru 0.39844(2) 1.280136(9) 0.774525(8) 0.01344(5) Uani 1.0 2 d . . .
Cl1 Cl -0.10252(7) 0.63323(4) 0.94039(3) 0.02875(15) Uani 1.0 2 d . . .
Cl2 Cl 0.53111(7) 0.57767(4) 0.93522(3) 0.03381(16) Uani 1.0 2 d . . .
Cl3 Cl -0.43160(8) 0.56298(4) 0.77303(3) 0.03061(15) Uani 1.0 2 d . . .
Cl4 Cl -0.33079(9) 0.46740(4) 0.51935(4) 0.0444(2) Uani 1.0 2 d . . .
Cl5 Cl 0.12292(7) 0.87364(4) 0.54393(3) 0.02845(15) Uani 1.0 2 d . . .
Cl6 Cl -0.51815(7) 0.92012(4) 0.54585(3) 0.03281(16) Uani 1.0 2 d . . .
Cl7 Cl 0.45752(7) 0.93931(3) 0.71757(3) 0.02838(15) Uani 1.0 2 d . . .
Cl8 Cl 0.32213(9) 1.03075(4) 0.96761(3) 0.04122(19) Uani 1.0 2 d . . .
Cl9 Cl 0.46984(7) 1.24046(4) 0.97925(3) 0.02888(15) Uani 1.0 2 d . . .
Cl10 Cl 1.09988(7) 1.18302(4) 0.96819(3) 0.03236(16) Uani 1.0 2 d . . .
Cl11 Cl 0.14147(7) 1.02557(3) 0.66097(3) 0.02737(15) Uani 1.0 2 d . . .
Cl12 Cl -0.12948(8) 1.02413(4) 0.90117(3) 0.03196(16) Uani 1.0 2 d . . .
Cl13 Cl 0.47458(7) 1.27068(4) 0.53011(3) 0.03135(16) Uani 1.0 2 d . . .
Cl14 Cl -0.16950(8) 1.30954(4) 0.53503(3) 0.03702(18) Uani 1.0 2 d . . .
Cl15 Cl 0.77877(8) 1.44793(4) 0.85523(3) 0.03079(15) Uani 1.0 2 d . . .
Cl16 Cl 1.08854(8) 1.46549(4) 0.62371(3) 0.03560(17) Uani 1.0 2 d . . .
O1 O -0.00705(17) 0.71278(8) 0.83976(7) 0.0169(4) Uani 1.0 2 d . . .
O2 O 0.15984(17) 0.67902(8) 0.78832(7) 0.0167(4) Uani 1.0 2 d . . .
O3 O -0.22264(17) 0.67789(8) 0.73366(7) 0.0151(4) Uani 1.0 2 d . . .
O4 O -0.05196(17) 0.64897(8) 0.68146(7) 0.0166(4) Uani 1.0 2 d . . .
O5 O -0.14988(17) 0.81932(8) 0.69246(7) 0.0155(4) Uani 1.0 2 d . . .
O6 O 0.02754(18) 0.79176(8) 0.64361(7) 0.0168(4) Uani 1.0 2 d . . .
O7 O 0.06467(17) 0.85234(8) 0.80044(7) 0.0176(4) Uani 1.0 2 d . . .
O8 O 0.23859(17) 0.82277(8) 0.75053(7) 0.0167(4) Uani 1.0 2 d . . .
O9 O -0.25784(18) 0.80126(9) 0.81438(7) 0.0200(4) Uani 1.0 2 d . . .
O10 O 0.2660(2) 0.70877(9) 0.66107(10) 0.0348(5) Uani 1.0 2 d . . .
O11 O 0.63405(18) 1.19393(8) 0.81350(7) 0.0172(4) Uani 1.0 2 d . . .
O12 O 0.51242(18) 1.26547(8) 0.85624(7) 0.0178(4) Uani 1.0 2 d . . .
O13 O 0.35694(17) 1.12661(8) 0.74136(7) 0.0162(4) Uani 1.0 2 d . . .
O14 O 0.23623(17) 1.19694(8) 0.78600(7) 0.0171(4) Uani 1.0 2 d . . .
O15 O 0.40933(17) 1.22484(8) 0.64852(7) 0.0167(4) Uani 1.0 2 d . . .
O16 O 0.28812(18) 1.29608(8) 0.69210(7) 0.0177(4) Uani 1.0 2 d . . .
O17 O 0.68576(17) 1.29134(8) 0.72061(7) 0.0173(4) Uani 1.0 2 d . . .
O18 O 0.56316(18) 1.36188(8) 0.76387(7) 0.0175(4) Uani 1.0 2 d . . .
O19 O 0.65395(18) 1.13711(9) 0.68954(8) 0.0208(4) Uani 1.0 2 d . . .
O20 O 0.27269(19) 1.35372(9) 0.81754(8) 0.0244(4) Uani 1.0 2 d . . .
C1 C 0.0957(3) 0.68044(12) 0.83482(11) 0.0163(5) Uani 1.0 2 d . . .
C2 C 0.1512(3) 0.64151(12) 0.88789(11) 0.0170(5) Uani 1.0 2 d . . .
C3 C 0.0760(3) 0.62165(13) 0.93679(11) 0.0211(6) Uani 1.0 2 d . . .
C4 C 0.1412(3) 0.58941(14) 0.98513(12) 0.0275(6) Uani 1.0 2 d . . .
C5 C 0.2820(3) 0.57649(15) 0.98559(12) 0.0290(7) Uani 1.0 2 d . . .
C6 C 0.3549(3) 0.59438(13) 0.93668(12) 0.0235(6) Uani 1.0 2 d . . .
C7 C 0.2916(3) 0.62605(12) 0.88801(11) 0.0200(6) Uani 1.0 2 d . . .
C8 C -0.1781(3) 0.63773(12) 0.69920(10) 0.0157(5) Uani 1.0 2 d . . .
C9 C -0.2810(3) 0.57451(12) 0.67418(11) 0.0181(5) Uani 1.0 2 d . . .
C10 C -0.3994(3) 0.53972(13) 0.70192(12) 0.0231(6) Uani 1.0 2 d . . .
C11 C -0.4941(3) 0.48294(14) 0.67396(14) 0.0296(7) Uani 1.0 2 d . . .
C12 C -0.4745(4) 0.46092(14) 0.61776(14) 0.0342(8) Uani 1.0 2 d . . .
C13 C -0.3581(4) 0.49445(14) 0.59034(13) 0.0298(7) Uani 1.0 2 d . . .
C14 C -0.2619(3) 0.55007(13) 0.61802(12) 0.0230(6) Uani 1.0 2 d . . .
C15 C -0.0798(3) 0.82145(12) 0.64733(10) 0.0153(5) Uani 1.0 2 d . . .
C16 C -0.1339(3) 0.86094(12) 0.59472(11) 0.0155(5) Uani 1.0 2 d . . .
C17 C -0.0574(3) 0.88284(13) 0.54655(11) 0.0203(6) Uani 1.0 2 d . . .
C18 C -0.1224(3) 0.91509(14) 0.49812(12) 0.0267(6) Uani 1.0 2 d . . .
C19 C -0.2647(3) 0.92660(14) 0.49696(12) 0.0273(6) Uani 1.0 2 d . . .
C20 C -0.3392(3) 0.90654(13) 0.54538(12) 0.0229(6) Uani 1.0 2 d . . .
C21 C -0.2760(3) 0.87493(12) 0.59375(11) 0.0189(6) Uani 1.0 2 d . . .
C22 C 0.1931(3) 0.86264(12) 0.78518(11) 0.0170(5) Uani 1.0 2 d . . .
C23 C 0.2956(3) 0.92496(12) 0.81275(11) 0.0177(5) Uani 1.0 2 d . . .
C24 C 0.4158(3) 0.96128(13) 0.78773(12) 0.0218(6) Uani 1.0 2 d . . .
C25 C 0.5041(3) 1.01854(13) 0.81724(13) 0.0262(6) Uani 1.0 2 d . . .
C26 C 0.4779(3) 1.03950(13) 0.87297(13) 0.0286(7) Uani 1.0 2 d . . .
C27 C 0.3591(3) 1.00388(14) 0.89813(12) 0.0262(6) Uani 1.0 2 d . . .
C28 C 0.2683(3) 0.94799(13) 0.86851(12) 0.0221(6) Uani 1.0 2 d . . .
C29 C -0.2292(3) 0.82708(13) 0.87578(11) 0.0196(6) Uani 1.0 2 d . . .
C30 C -0.3720(3) 0.84734(13) 0.88712(11) 0.0206(6) Uani 1.0 2 d . . .
C31 C -0.4821(3) 0.78739(13) 0.85568(11) 0.0203(6) Uani 1.0 2 d . . .
C32 C -0.4137(3) 0.77391(14) 0.79987(12) 0.0231(6) Uani 1.0 2 d . . .
C33 C 0.3717(3) 0.75927(13) 0.63596(12) 0.0223(6) Uani 1.0 2 d . . .
C34 C 0.4930(3) 0.72108(14) 0.62664(12) 0.0245(6) Uani 1.0 2 d . . .
C35 C 0.4073(3) 0.64973(13) 0.60778(11) 0.0213(6) Uani 1.0 2 d . . .
C36 C 0.2916(4) 0.64047(13) 0.64994(14) 0.0301(7) Uani 1.0 2 d . . .
C37 C 0.6064(3) 1.22630(12) 0.85836(11) 0.0158(5) Uani 1.0 2 d . . .
C38 C 0.6932(3) 1.21792(11) 0.91749(11) 0.0154(5) Uani 1.0 2 d . . .
C39 C 0.6432(3) 1.22332(12) 0.97284(11) 0.0179(5) Uani 1.0 2 d . . .
C40 C 0.7299(3) 1.21305(13) 1.02579(11) 0.0223(6) Uani 1.0 2 d . . .
C41 C 0.8703(3) 1.20052(13) 1.02498(11) 0.0227(6) Uani 1.0 2 d . . .
C42 C 0.9218(3) 1.19676(13) 0.96992(11) 0.0210(6) Uani 1.0 2 d . . .
C43 C 0.8351(3) 1.20401(13) 0.91686(11) 0.0199(6) Uani 1.0 2 d . . .
C44 C 0.2491(3) 1.13865(12) 0.76562(10) 0.0159(5) Uani 1.0 2 d . . .
C45 C 0.1248(3) 1.08076(12) 0.77218(11) 0.0170(5) Uani 1.0 2 d . . .
C46 C 0.0678(3) 1.02946(12) 0.72810(11) 0.0184(6) Uani 1.0 2 d . . .
C47 C -0.0543(3) 0.98027(12) 0.73593(12) 0.0222(6) Uani 1.0 2 d . . .
C48 C -0.1170(3) 0.97895(13) 0.78851(12) 0.0230(6) Uani 1.0 2 d . . .
C49 C -0.0569(3) 1.02766(13) 0.83329(12) 0.0221(6) Uani 1.0 2 d . . .
C50 C 0.0603(3) 1.07885(12) 0.82494(11) 0.0187(6) Uani 1.0 2 d . . .
C51 C 0.3186(3) 1.26540(12) 0.64678(11) 0.0157(5) Uani 1.0 2 d . . .
C52 C 0.2368(3) 1.27834(12) 0.58772(11) 0.0162(5) Uani 1.0 2 d . . .
C53 C 0.2953(3) 1.28090(12) 0.53323(11) 0.0193(6) Uani 1.0 2 d . . .
C54 C 0.2129(3) 1.29431(13) 0.48021(11) 0.0229(6) Uani 1.0 2 d . . .
C55 C 0.0692(3) 1.30317(13) 0.48010(12) 0.0246(6) Uani 1.0 2 d . . .
C56 C 0.0114(3) 1.29993(13) 0.53406(12) 0.0225(6) Uani 1.0 2 d . . .
C57 C 0.0933(3) 1.28864(12) 0.58725(11) 0.0193(6) Uani 1.0 2 d . . .
C58 C 0.6745(3) 1.34928(12) 0.74230(10) 0.0164(5) Uani 1.0 2 d . . .
C59 C 0.8035(3) 1.40581(12) 0.74077(11) 0.0183(5) Uani 1.0 2 d . . .
C60 C 0.8566(3) 1.45309(13) 0.78863(11) 0.0208(6) Uani 1.0 2 d . . .
C61 C 0.9789(3) 1.50308(13) 0.78532(12) 0.0262(6) Uani 1.0 2 d . . .
C62 C 1.0517(3) 1.50755(13) 0.73476(13) 0.0270(6) Uani 1.0 2 d . . .
C63 C 1.0001(3) 1.46068(13) 0.68775(12) 0.0230(6) Uani 1.0 2 d . . .
C64 C 0.8775(3) 1.40998(13) 0.69041(12) 0.0209(6) Uani 1.0 2 d . . .
C65 C 0.5999(3) 1.10042(13) 0.63301(11) 0.0239(6) Uani 1.0 2 d . . .
C66 C 0.7327(4) 1.07722(16) 0.61338(13) 0.0334(7) Uani 1.0 2 d . . .
C67 C 0.8521(4) 1.13720(16) 0.63439(15) 0.0383(8) Uani 1.0 2 d . . .
C68 C 0.8131(3) 1.15479(15) 0.69498(14) 0.0333(7) Uani 1.0 2 d . . .
C69 C 0.1225(3) 1.33222(16) 0.82757(15) 0.0361(8) Uani 1.0 2 d . . .
C70 C 0.1107(4) 1.3583(2) 0.88998(16) 0.0494(9) Uani 1.0 2 d . . .
C71 C 0.2245(6) 1.4186(3) 0.8989(2) 0.0296(10) Uani 0.7000 2 d . . .
C72 C 0.3508(4) 1.40100(16) 0.86612(15) 0.0389(8) Uani 1.0 2 d . . .
C73 C 0.2805(15) 1.3939(7) 0.9154(6) 0.044(3) Uani 0.3000 2 d . . .
H4 H 0.0887 0.5761 1.0181 0.0330 Uiso 1.0 2 calc R . .
H5 H 0.3276 0.5556 1.0191 0.0348 Uiso 1.0 2 calc R . .
H7 H 0.3435 0.6374 0.8545 0.0240 Uiso 1.0 2 calc R . .
H11 H -0.5723 0.4594 0.6936 0.0355 Uiso 1.0 2 calc R . .
H12 H -0.5404 0.4230 0.5980 0.0410 Uiso 1.0 2 calc R . .
H14 H -0.1818 0.5719 0.5986 0.0276 Uiso 1.0 2 calc R . .
H18 H -0.0689 0.9294 0.4656 0.0320 Uiso 1.0 2 calc R . .
H19 H -0.3100 0.9478 0.4636 0.0328 Uiso 1.0 2 calc R . .
H21 H -0.3290 0.8625 0.6268 0.0227 Uiso 1.0 2 calc R . .
H25 H 0.5833 1.0435 0.7990 0.0315 Uiso 1.0 2 calc R . .
H26 H 0.5403 1.0778 0.8938 0.0343 Uiso 1.0 2 calc R . .
H28 H 0.1862 0.9248 0.8861 0.0265 Uiso 1.0 2 calc R . .
H29A H -0.1481 0.8673 0.8805 0.0235 Uiso 1.0 2 calc R . .
H29B H -0.2038 0.7910 0.9036 0.0235 Uiso 1.0 2 calc R . .
H30A H -0.3840 0.8919 0.8688 0.0247 Uiso 1.0 2 calc R . .
H30B H -0.3801 0.8499 0.9306 0.0247 Uiso 1.0 2 calc R . .
H31A H -0.4928 0.7465 0.8813 0.0243 Uiso 1.0 2 calc R . .
H31B H -0.5794 0.8003 0.8449 0.0243 Uiso 1.0 2 calc R . .
H32A H -0.4303 0.7239 0.7903 0.0277 Uiso 1.0 2 calc R . .
H32B H -0.4562 0.7975 0.7650 0.0277 Uiso 1.0 2 calc R . .
H33A H 0.4081 0.7991 0.6640 0.0267 Uiso 1.0 2 calc R . .
H33B H 0.3286 0.7758 0.5974 0.0267 Uiso 1.0 2 calc R . .
H34A H 0.5603 0.7198 0.6642 0.0294 Uiso 1.0 2 calc R . .
H34B H 0.5498 0.7419 0.5947 0.0294 Uiso 1.0 2 calc R . .
H35A H 0.3629 0.6482 0.5653 0.0255 Uiso 1.0 2 calc R . .
H35B H 0.4700 0.6143 0.6138 0.0255 Uiso 1.0 2 calc R . .
H36A H 0.2006 0.6105 0.6311 0.0361 Uiso 1.0 2 calc R . .
H36B H 0.3268 0.6197 0.6878 0.0361 Uiso 1.0 2 calc R . .
H40 H 0.6921 1.2147 1.0630 0.0268 Uiso 1.0 2 calc R . .
H41 H 0.9303 1.1946 1.0613 0.0273 Uiso 1.0 2 calc R . .
H43 H 0.8716 1.1996 0.8797 0.0238 Uiso 1.0 2 calc R . .
H47 H -0.0951 0.9472 0.7048 0.0267 Uiso 1.0 2 calc R . .
H48 H -0.2001 0.9451 0.7939 0.0276 Uiso 1.0 2 calc R . .
H50 H 0.0972 1.1131 0.8555 0.0225 Uiso 1.0 2 calc R . .
H54 H 0.2552 1.2974 0.4438 0.0275 Uiso 1.0 2 calc R . .
H55 H 0.0117 1.3113 0.4438 0.0295 Uiso 1.0 2 calc R . .
H57 H 0.0517 1.2879 0.6238 0.0231 Uiso 1.0 2 calc R . .
H61 H 1.0138 1.5348 0.8180 0.0314 Uiso 1.0 2 calc R . .
H62 H 1.1355 1.5422 0.7325 0.0324 Uiso 1.0 2 calc R . .
H64 H 0.8440 1.3780 0.6578 0.0250 Uiso 1.0 2 calc R . .
H65A H 0.5596 1.1310 0.6031 0.0287 Uiso 1.0 2 calc R . .
H65B H 0.5224 1.0604 0.6384 0.0287 Uiso 1.0 2 calc R . .
H66A H 0.7507 1.0342 0.6331 0.0401 Uiso 1.0 2 calc R . .
H66B H 0.7223 1.0703 0.5693 0.0401 Uiso 1.0 2 calc R . .
H67A H 0.8506 1.1762 0.6069 0.0460 Uiso 1.0 2 calc R . .
H67B H 0.9499 1.1240 0.6379 0.0460 Uiso 1.0 2 calc R . .
H68A H 0.8584 1.1278 0.7267 0.0399 Uiso 1.0 2 calc R . .
H68B H 0.8469 1.2044 0.7049 0.0399 Uiso 1.0 2 calc R . .
H69A H 0.0949 1.2814 0.8249 0.0433 Uiso 1.0 2 calc R . .
H69B H 0.0565 1.3520 0.7972 0.0433 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru2 2.2664(3) yes . .
Ru1 O1 2.0619(16) yes . .
Ru1 O3 2.0618(15) yes . .
Ru1 O5 2.0716(16) yes . .
Ru1 O7 2.0590(15) yes . .
Ru1 O9 2.2945(19) yes . .
Ru2 O2 2.0695(16) yes . .
Ru2 O4 2.0706(15) yes . .
Ru2 O6 2.0608(16) yes . .
Ru2 O8 2.0694(15) yes . .
Ru2 O10 2.272(3) yes . .
Ru3 Ru4 2.2724(3) yes . .
Ru3 O11 2.0669(16) yes . .
Ru3 O13 2.0614(15) yes . .
Ru3 O15 2.0613(16) yes . .
Ru3 O17 2.0616(15) yes . .
Ru3 O19 2.300(2) yes . .
Ru4 O12 2.0523(16) yes . .
Ru4 O14 2.0649(15) yes . .
Ru4 O16 2.0571(16) yes . .
Ru4 O18 2.0566(16) yes . .
Ru4 O20 2.308(2) yes . .
Cl1 C3 1.737(3) yes . .
Cl2 C6 1.743(3) yes . .
Cl3 C10 1.737(3) yes . .
Cl4 C13 1.743(4) yes . .
Cl5 C17 1.737(3) yes . .
Cl6 C20 1.743(3) yes . .
Cl7 C24 1.742(3) yes . .
Cl8 C27 1.741(3) yes . .
Cl9 C39 1.738(3) yes . .
Cl10 C42 1.740(3) yes . .
Cl11 C46 1.740(3) yes . .
Cl12 C49 1.740(3) yes . .
Cl13 C53 1.734(3) yes . .
Cl14 C56 1.739(3) yes . .
Cl15 C60 1.738(3) yes . .
Cl16 C63 1.740(3) yes . .
O1 C1 1.262(3) yes . .
O2 C1 1.270(3) yes . .
O3 C8 1.265(3) yes . .
O4 C8 1.273(3) yes . .
O5 C15 1.270(3) yes . .
O6 C15 1.262(4) yes . .
O7 C22 1.271(3) yes . .
O8 C22 1.268(4) yes . .
O9 C29 1.445(3) yes . .
O9 C32 1.455(3) yes . .
O10 C33 1.440(4) yes . .
O10 C36 1.439(4) yes . .
O11 C37 1.270(3) yes . .
O12 C37 1.269(4) yes . .
O13 C44 1.262(3) yes . .
O14 C44 1.270(3) yes . .
O15 C51 1.266(3) yes . .
O16 C51 1.271(3) yes . .
O17 C58 1.270(3) yes . .
O18 C58 1.264(4) yes . .
O19 C65 1.448(3) yes . .
O19 C68 1.455(3) yes . .
O20 C69 1.438(4) yes . .
O20 C72 1.466(4) yes . .
C1 C2 1.508(4) yes . .
C2 C3 1.395(4) yes . .
C2 C7 1.400(4) yes . .
C3 C4 1.390(4) yes . .
C4 C5 1.384(5) yes . .
C5 C6 1.376(4) yes . .
C6 C7 1.382(4) yes . .
C8 C9 1.494(3) yes . .
C9 C10 1.408(4) yes . .
C9 C14 1.393(4) yes . .
C10 C11 1.392(4) yes . .
C11 C12 1.378(5) yes . .
C12 C13 1.381(5) yes . .
C13 C14 1.380(4) yes . .
C15 C16 1.502(4) yes . .
C16 C17 1.396(4) yes . .
C16 C21 1.403(4) yes . .
C17 C18 1.391(4) yes . .
C18 C19 1.387(5) yes . .
C19 C20 1.384(4) yes . .
C20 C21 1.376(4) yes . .
C22 C23 1.497(3) yes . .
C23 C24 1.400(4) yes . .
C23 C28 1.400(4) yes . .
C24 C25 1.387(4) yes . .
C25 C26 1.382(5) yes . .
C26 C27 1.386(4) yes . .
C27 C28 1.379(4) yes . .
C29 C30 1.512(4) yes . .
C30 C31 1.529(4) yes . .
C31 C32 1.520(4) yes . .
C33 C34 1.506(4) yes . .
C34 C35 1.521(4) yes . .
C35 C36 1.511(5) yes . .
C37 C38 1.493(4) yes . .
C38 C39 1.391(4) yes . .
C38 C43 1.405(4) yes . .
C39 C40 1.390(4) yes . .
C40 C41 1.381(4) yes . .
C41 C42 1.388(4) yes . .
C42 C43 1.378(4) yes . .
C44 C45 1.498(4) yes . .
C45 C46 1.401(4) yes . .
C45 C50 1.392(4) yes . .
C46 C47 1.389(4) yes . .
C47 C48 1.380(4) yes . .
C48 C49 1.383(4) yes . .
C49 C50 1.382(4) yes . .
C51 C52 1.492(4) yes . .
C52 C53 1.398(4) yes . .
C52 C57 1.392(4) yes . .
C53 C54 1.388(4) yes . .
C54 C55 1.385(4) yes . .
C55 C56 1.384(4) yes . .
C56 C57 1.377(4) yes . .
C58 C59 1.493(3) yes . .
C59 C60 1.404(4) yes . .
C59 C64 1.392(4) yes . .
C60 C61 1.379(4) yes . .
C61 C62 1.389(5) yes . .
C62 C63 1.383(4) yes . .
C63 C64 1.386(4) yes . .
C65 C66 1.513(5) yes . .
C66 C67 1.504(4) yes . .
C67 C68 1.507(5) yes . .
C69 C70 1.516(5) yes . .
C70 C71 1.441(6) yes . .
C70 C73 1.646(13) yes . .
C71 C72 1.555(7) yes . .
C71 C73 0.833(15) yes . .
C72 C73 1.351(14) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C43 H43 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C50 H50 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C57 H57 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C64 H64 0.950 no . .
C65 H65A 0.990 no . .
C65 H65B 0.990 no . .
C66 H66A 0.990 no . .
C66 H66B 0.990 no . .
C67 H67A 0.990 no . .
C67 H67B 0.990 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C69 H69A 0.990 no . .
C69 H69B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru2 Ru1 O1 89.82(5) yes . . .
Ru2 Ru1 O3 89.63(5) yes . . .
Ru2 Ru1 O5 89.20(5) yes . . .
Ru2 Ru1 O7 89.90(5) yes . . .
Ru2 Ru1 O9 176.83(5) yes . . .
O1 Ru1 O3 90.07(6) yes . . .
O1 Ru1 O5 178.92(7) yes . . .
O1 Ru1 O7 88.81(6) yes . . .
O1 Ru1 O9 93.14(7) yes . . .
O3 Ru1 O5 90.38(6) yes . . .
O3 Ru1 O7 178.78(7) yes . . .
O3 Ru1 O9 91.49(7) yes . . .
O5 Ru1 O7 90.74(6) yes . . .
O5 Ru1 O9 87.83(7) yes . . .
O7 Ru1 O9 89.03(7) yes . . .
Ru1 Ru2 O2 89.52(5) yes . . .
Ru1 Ru2 O4 89.76(5) yes . . .
Ru1 Ru2 O6 90.12(5) yes . . .
Ru1 Ru2 O8 89.49(5) yes . . .
Ru1 Ru2 O10 177.15(6) yes . . .
O2 Ru2 O4 88.99(6) yes . . .
O2 Ru2 O6 179.51(7) yes . . .
O2 Ru2 O8 91.11(6) yes . . .
O2 Ru2 O10 93.33(8) yes . . .
O4 Ru2 O6 90.68(6) yes . . .
O4 Ru2 O8 179.24(7) yes . . .
O4 Ru2 O10 90.40(7) yes . . .
O6 Ru2 O8 89.22(6) yes . . .
O6 Ru2 O10 87.03(8) yes . . .
O8 Ru2 O10 90.35(7) yes . . .
Ru4 Ru3 O11 89.79(5) yes . . .
Ru4 Ru3 O13 89.93(5) yes . . .
Ru4 Ru3 O15 89.38(5) yes . . .
Ru4 Ru3 O17 89.46(5) yes . . .
Ru4 Ru3 O19 177.67(5) yes . . .
O11 Ru3 O13 91.94(6) yes . . .
O11 Ru3 O15 179.09(7) yes . . .
O11 Ru3 O17 87.89(6) yes . . .
O11 Ru3 O19 88.04(7) yes . . .
O13 Ru3 O15 88.45(6) yes . . .
O13 Ru3 O17 179.37(7) yes . . .
O13 Ru3 O19 90.99(7) yes . . .
O15 Ru3 O17 91.71(6) yes . . .
O15 Ru3 O19 92.78(7) yes . . .
O17 Ru3 O19 89.61(7) yes . . .
Ru3 Ru4 O12 89.58(5) yes . . .
Ru3 Ru4 O14 89.40(5) yes . . .
Ru3 Ru4 O16 90.06(5) yes . . .
Ru3 Ru4 O18 89.85(5) yes . . .
Ru3 Ru4 O20 179.01(5) yes . . .
O12 Ru4 O14 91.56(6) yes . . .
O12 Ru4 O16 178.80(7) yes . . .
O12 Ru4 O18 87.54(6) yes . . .
O12 Ru4 O20 91.30(7) yes . . .
O14 Ru4 O16 89.59(6) yes . . .
O14 Ru4 O18 178.83(7) yes . . .
O14 Ru4 O20 91.05(7) yes . . .
O16 Ru4 O18 91.31(6) yes . . .
O16 Ru4 O20 89.06(7) yes . . .
O18 Ru4 O20 89.72(7) yes . . .
Ru1 O1 C1 117.97(16) yes . . .
Ru2 O2 C1 117.68(16) yes . . .
Ru1 O3 C8 118.44(14) yes . . .
Ru2 O4 C8 117.64(15) yes . . .
Ru1 O5 C15 118.05(16) yes . . .
Ru2 O6 C15 117.88(15) yes . . .
Ru1 O7 C22 118.22(15) yes . . .
Ru2 O8 C22 118.15(14) yes . . .
Ru1 O9 C29 122.03(14) yes . . .
Ru1 O9 C32 123.48(15) yes . . .
C29 O9 C32 109.23(19) yes . . .
Ru2 O10 C33 123.75(16) yes . . .
Ru2 O10 C36 125.67(17) yes . . .
C33 O10 C36 110.5(3) yes . . .
Ru3 O11 C37 117.40(16) yes . . .
Ru4 O12 C37 118.40(15) yes . . .
Ru3 O13 C44 117.60(15) yes . . .
Ru4 O14 C44 117.76(15) yes . . .
Ru3 O15 C51 117.99(15) yes . . .
Ru4 O16 C51 117.38(16) yes . . .
Ru3 O17 C58 117.65(15) yes . . .
Ru4 O18 C58 117.64(15) yes . . .
Ru3 O19 C65 121.46(16) yes . . .
Ru3 O19 C68 120.28(16) yes . . .
C65 O19 C68 109.1(2) yes . . .
Ru4 O20 C69 121.47(16) yes . . .
Ru4 O20 C72 118.77(17) yes . . .
C69 O20 C72 109.8(3) yes . . .
O1 C1 O2 124.9(3) yes . . .
O1 C1 C2 118.8(3) yes . . .
O2 C1 C2 116.2(3) yes . . .
C1 C2 C3 125.4(3) yes . . .
C1 C2 C7 116.4(3) yes . . .
C3 C2 C7 118.2(3) yes . . .
Cl1 C3 C2 122.9(2) yes . . .
Cl1 C3 C4 116.4(2) yes . . .
C2 C3 C4 120.6(3) yes . . .
C3 C4 C5 120.6(3) yes . . .
C4 C5 C6 118.9(3) yes . . .
Cl2 C6 C5 120.2(3) yes . . .
Cl2 C6 C7 118.4(2) yes . . .
C5 C6 C7 121.4(3) yes . . .
C2 C7 C6 120.2(3) yes . . .
O3 C8 O4 124.4(2) yes . . .
O3 C8 C9 119.0(3) yes . . .
O4 C8 C9 116.5(3) yes . . .
C8 C9 C10 124.9(3) yes . . .
C8 C9 C14 117.3(3) yes . . .
C10 C9 C14 117.8(2) yes . . .
Cl3 C10 C9 122.38(18) yes . . .
Cl3 C10 C11 116.6(3) yes . . .
C9 C10 C11 120.9(3) yes . . .
C10 C11 C12 120.0(3) yes . . .
C11 C12 C13 119.5(3) yes . . .
Cl4 C13 C12 120.3(2) yes . . .
Cl4 C13 C14 118.6(3) yes . . .
C12 C13 C14 121.1(3) yes . . .
C9 C14 C13 120.7(3) yes . . .
O5 C15 O6 124.7(3) yes . . .
O5 C15 C16 116.2(3) yes . . .
O6 C15 C16 119.1(3) yes . . .
C15 C16 C17 125.9(3) yes . . .
C15 C16 C21 116.2(3) yes . . .
C17 C16 C21 117.8(3) yes . . .
Cl5 C17 C16 122.8(2) yes . . .
Cl5 C17 C18 116.2(2) yes . . .
C16 C17 C18 121.0(3) yes . . .
C17 C18 C19 120.5(3) yes . . .
C18 C19 C20 118.6(3) yes . . .
Cl6 C20 C19 120.2(2) yes . . .
Cl6 C20 C21 118.3(2) yes . . .
C19 C20 C21 121.5(3) yes . . .
C16 C21 C20 120.5(3) yes . . .
O7 C22 O8 124.2(2) yes . . .
O7 C22 C23 116.1(3) yes . . .
O8 C22 C23 119.7(3) yes . . .
C22 C23 C24 125.6(3) yes . . .
C22 C23 C28 116.5(3) yes . . .
C24 C23 C28 117.9(2) yes . . .
Cl7 C24 C23 122.15(19) yes . . .
Cl7 C24 C25 117.0(2) yes . . .
C23 C24 C25 120.8(3) yes . . .
C24 C25 C26 120.5(3) yes . . .
C25 C26 C27 119.1(3) yes . . .
Cl8 C27 C26 119.6(2) yes . . .
Cl8 C27 C28 119.4(3) yes . . .
C26 C27 C28 120.9(3) yes . . .
C23 C28 C27 120.7(3) yes . . .
O9 C29 C30 103.78(19) yes . . .
C29 C30 C31 100.6(2) yes . . .
C30 C31 C32 103.0(2) yes . . .
O9 C32 C31 105.47(19) yes . . .
O10 C33 C34 103.9(2) yes . . .
C33 C34 C35 101.6(2) yes . . .
C34 C35 C36 101.6(3) yes . . .
O10 C36 C35 105.1(2) yes . . .
O11 C37 O12 124.8(3) yes . . .
O11 C37 C38 117.0(3) yes . . .
O12 C37 C38 118.2(3) yes . . .
C37 C38 C39 124.4(3) yes . . .
C37 C38 C43 117.4(3) yes . . .
C39 C38 C43 118.1(3) yes . . .
Cl9 C39 C38 122.27(19) yes . . .
Cl9 C39 C40 117.0(2) yes . . .
C38 C39 C40 120.7(3) yes . . .
C39 C40 C41 120.9(3) yes . . .
C40 C41 C42 118.5(3) yes . . .
Cl10 C42 C41 119.08(19) yes . . .
Cl10 C42 C43 119.5(2) yes . . .
C41 C42 C43 121.4(3) yes . . .
C38 C43 C42 120.3(3) yes . . .
O13 C44 O14 125.2(2) yes . . .
O13 C44 C45 119.1(3) yes . . .
O14 C44 C45 115.7(3) yes . . .
C44 C45 C46 124.1(3) yes . . .
C44 C45 C50 117.7(2) yes . . .
C46 C45 C50 118.2(2) yes . . .
Cl11 C46 C45 122.36(19) yes . . .
Cl11 C46 C47 117.13(19) yes . . .
C45 C46 C47 120.5(3) yes . . .
C46 C47 C48 120.6(3) yes . . .
C47 C48 C49 119.1(3) yes . . .
Cl12 C49 C48 119.5(2) yes . . .
Cl12 C49 C50 119.6(2) yes . . .
C48 C49 C50 120.9(3) yes . . .
C45 C50 C49 120.6(3) yes . . .
O15 C51 O16 125.2(3) yes . . .
O15 C51 C52 118.9(3) yes . . .
O16 C51 C52 115.9(3) yes . . .
C51 C52 C53 124.2(3) yes . . .
C51 C52 C57 117.5(3) yes . . .
C53 C52 C57 118.3(3) yes . . .
Cl13 C53 C52 121.20(19) yes . . .
Cl13 C53 C54 118.0(2) yes . . .
C52 C53 C54 120.8(3) yes . . .
C53 C54 C55 120.5(3) yes . . .
C54 C55 C56 118.5(3) yes . . .
Cl14 C56 C55 119.5(2) yes . . .
Cl14 C56 C57 118.9(3) yes . . .
C55 C56 C57 121.6(3) yes . . .
C52 C57 C56 120.3(3) yes . . .
O17 C58 O18 124.9(2) yes . . .
O17 C58 C59 116.0(3) yes . . .
O18 C58 C59 119.1(3) yes . . .
C58 C59 C60 123.0(3) yes . . .
C58 C59 C64 118.2(2) yes . . .
C60 C59 C64 118.8(2) yes . . .
Cl15 C60 C59 121.82(19) yes . . .
Cl15 C60 C61 117.7(2) yes . . .
C59 C60 C61 120.4(3) yes . . .
C60 C61 C62 120.7(3) yes . . .
C61 C62 C63 118.9(3) yes . . .
Cl16 C63 C62 119.9(2) yes . . .
Cl16 C63 C64 119.1(2) yes . . .
C62 C63 C64 121.1(3) yes . . .
C59 C64 C63 120.1(3) yes . . .
O19 C65 C66 104.6(2) yes . . .
C65 C66 C67 101.4(3) yes . . .
C66 C67 C68 102.4(3) yes . . .
O19 C68 C67 105.1(3) yes . . .
O20 C69 C70 106.6(3) yes . . .
C69 C70 C71 103.7(4) yes . . .
C69 C70 C73 103.6(6) yes . . .
C71 C70 C73 30.4(6) yes . . .
C70 C71 C72 104.9(4) yes . . .
C70 C71 C73 88.5(10) yes . . .
C72 C71 C73 60.2(10) yes . . .
O20 C72 C71 102.9(3) yes . . .
O20 C72 C73 111.1(6) yes . . .
C71 C72 C73 32.3(7) yes . . .
C70 C73 C71 61.1(8) yes . . .
C70 C73 C72 104.5(8) yes . . .
C71 C73 C72 87.5(11) yes . . .
C3 C4 H4 119.720 no . . .
C5 C4 H4 119.723 no . . .
C4 C5 H5 120.544 no . . .
C6 C5 H5 120.552 no . . .
C2 C7 H7 119.896 no . . .
C6 C7 H7 119.888 no . . .
C10 C11 H11 120.001 no . . .
C12 C11 H11 120.019 no . . .
C11 C12 H12 120.259 no . . .
C13 C12 H12 120.256 no . . .
C9 C14 H14 119.655 no . . .
C13 C14 H14 119.659 no . . .
C17 C18 H18 119.780 no . . .
C19 C18 H18 119.760 no . . .
C18 C19 H19 120.671 no . . .
C20 C19 H19 120.685 no . . .
C16 C21 H21 119.729 no . . .
C20 C21 H21 119.726 no . . .
C24 C25 H25 119.764 no . . .
C26 C25 H25 119.745 no . . .
C25 C26 H26 120.461 no . . .
C27 C26 H26 120.461 no . . .
C23 C28 H28 119.640 no . . .
C27 C28 H28 119.640 no . . .
O9 C29 H29A 111.003 no . . .
O9 C29 H29B 111.012 no . . .
C30 C29 H29A 110.994 no . . .
C30 C29 H29B 111.004 no . . .
H29A C29 H29B 108.991 no . . .
C29 C30 H30A 111.656 no . . .
C29 C30 H30B 111.649 no . . .
C31 C30 H30A 111.646 no . . .
C31 C30 H30B 111.642 no . . .
H30A C30 H30B 109.433 no . . .
C30 C31 H31A 111.167 no . . .
C30 C31 H31B 111.167 no . . .
C32 C31 H31A 111.164 no . . .
C32 C31 H31B 111.172 no . . .
H31A C31 H31B 109.101 no . . .
O9 C32 H32A 110.654 no . . .
O9 C32 H32B 110.646 no . . .
C31 C32 H32A 110.643 no . . .
C31 C32 H32B 110.636 no . . .
H32A C32 H32B 108.779 no . . .
O10 C33 H33A 110.980 no . . .
O10 C33 H33B 110.973 no . . .
C34 C33 H33A 110.972 no . . .
C34 C33 H33B 110.979 no . . .
H33A C33 H33B 108.975 no . . .
C33 C34 H34A 111.454 no . . .
C33 C34 H34B 111.454 no . . .
C35 C34 H34A 111.446 no . . .
C35 C34 H34B 111.440 no . . .
H34A C34 H34B 109.294 no . . .
C34 C35 H35A 111.455 no . . .
C34 C35 H35B 111.458 no . . .
C36 C35 H35A 111.461 no . . .
C36 C35 H35B 111.458 no . . .
H35A C35 H35B 109.306 no . . .
O10 C36 H36A 110.725 no . . .
O10 C36 H36B 110.737 no . . .
C35 C36 H36A 110.721 no . . .
C35 C36 H36B 110.737 no . . .
H36A C36 H36B 108.838 no . . .
C39 C40 H40 119.563 no . . .
C41 C40 H40 119.553 no . . .
C40 C41 H41 120.768 no . . .
C42 C41 H41 120.742 no . . .
C38 C43 H43 119.834 no . . .
C42 C43 H43 119.830 no . . .
C46 C47 H47 119.706 no . . .
C48 C47 H47 119.708 no . . .
C47 C48 H48 120.461 no . . .
C49 C48 H48 120.468 no . . .
C45 C50 H50 119.685 no . . .
C49 C50 H50 119.684 no . . .
C53 C54 H54 119.766 no . . .
C55 C54 H54 119.776 no . . .
C54 C55 H55 120.730 no . . .
C56 C55 H55 120.740 no . . .
C52 C57 H57 119.826 no . . .
C56 C57 H57 119.839 no . . .
C60 C61 H61 119.647 no . . .
C62 C61 H61 119.631 no . . .
C61 C62 H62 120.526 no . . .
C63 C62 H62 120.526 no . . .
C59 C64 H64 119.950 no . . .
C63 C64 H64 119.955 no . . .
O19 C65 H65A 110.830 no . . .
O19 C65 H65B 110.836 no . . .
C66 C65 H65A 110.837 no . . .
C66 C65 H65B 110.822 no . . .
H65A C65 H65B 108.884 no . . .
C65 C66 H66A 111.496 no . . .
C65 C66 H66B 111.483 no . . .
C67 C66 H66A 111.487 no . . .
C67 C66 H66B 111.485 no . . .
H66A C66 H66B 109.313 no . . .
C66 C67 H67A 111.294 no . . .
C66 C67 H67B 111.288 no . . .
C68 C67 H67A 111.302 no . . .
C68 C67 H67B 111.304 no . . .
H67A C67 H67B 109.188 no . . .
O19 C68 H68A 110.723 no . . .
O19 C68 H68B 110.719 no . . .
C67 C68 H68A 110.719 no . . .
C67 C68 H68B 110.718 no . . .
H68A C68 H68B 108.819 no . . .
O20 C69 H69A 110.415 no . . .
O20 C69 H69B 110.402 no . . .
C70 C69 H69A 110.425 no . . .
C70 C69 H69B 110.412 no . . .
H69A C69 H69B 108.625 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 O1 2.8934(18) no . .
Cl1 C1 3.224(3) no . .
Cl3 O3 2.9292(17) no . .
Cl3 C8 3.204(3) no . .
Cl5 O6 2.8986(18) no . .
Cl5 C15 3.230(3) no . .
Cl7 O8 2.9518(16) no . .
Cl7 C22 3.208(3) no . .
Cl9 O12 2.8695(18) no . .
Cl9 C37 3.172(3) no . .
Cl11 O13 2.9889(16) no . .
Cl11 C44 3.180(3) no . .
Cl13 O15 2.9099(18) no . .
Cl13 C51 3.146(3) no . .
Cl15 O18 2.9808(16) no . .
Cl15 C58 3.141(3) no . .
O1 C3 2.947(3) no . .
O1 C7 3.590(3) no . .
O1 C8 3.548(3) no . .
O1 C22 3.513(3) no . .
O1 C29 3.490(4) no . .
O2 C7 2.722(3) no . .
O2 C8 3.485(3) no . .
O2 C22 3.586(3) no . .
O3 C1 3.505(3) no . .
O3 C10 2.960(3) no . .
O3 C14 3.559(3) no . .
O3 C15 3.587(3) no . .
O3 C32 3.299(4) no . .
O4 C1 3.557(3) no . .
O4 C14 2.759(3) no . .
O4 C15 3.542(3) no . .
O4 C36 3.407(4) no . .
O5 C8 3.554(3) no . .
O5 C21 2.708(3) no . .
O5 C22 3.563(3) no . .
O6 C17 2.952(3) no . .
O6 C21 3.593(4) no . .
O6 C22 3.527(3) no . .
O6 C33 3.418(4) no . .
O7 C1 3.538(3) no . .
O7 C15 3.543(3) no . .
O7 C28 2.738(3) no . .
O7 C29 3.364(3) no . .
O8 C1 3.543(3) no . .
O8 C15 3.534(3) no . .
O8 C24 2.990(3) no . .
O8 C28 3.573(3) no . .
O8 C33 3.331(4) no . .
O11 C43 2.782(3) no . .
O11 C44 3.594(3) no . .
O11 C58 3.444(3) no . .
O11 C68 3.472(4) no . .
O12 C39 2.936(3) no . .
O12 C43 3.570(4) no . .
O12 C58 3.412(3) no . .
O12 C72 3.324(4) no . .
O13 C46 3.000(3) no . .
O13 C50 3.529(3) no . .
O13 C51 3.512(3) no . .
O14 C37 3.582(3) no . .
O14 C46 3.566(3) no . .
O14 C50 2.808(3) no . .
O14 C51 3.524(3) no . .
O14 C69 3.228(4) no . .
O15 C44 3.481(3) no . .
O15 C53 2.968(3) no . .
O15 C57 3.543(3) no . .
O15 C65 3.328(4) no . .
O16 C44 3.504(3) no . .
O16 C53 3.589(3) no . .
O16 C57 2.778(3) no . .
O17 C37 3.464(3) no . .
O17 C51 3.570(3) no . .
O17 C60 3.554(3) no . .
O17 C64 2.820(3) no . .
O17 C68 3.218(4) no . .
O18 C37 3.468(3) no . .
O18 C51 3.562(3) no . .
O18 C60 2.985(3) no . .
O18 C64 3.530(4) no . .
O18 C72 3.390(4) no . .
C2 C5 2.804(4) no . .
C3 C6 2.756(4) no . .
C4 C7 2.766(4) no . .
C9 C12 2.805(4) no . .
C10 C13 2.754(4) no . .
C11 C14 2.773(4) no . .
C16 C19 2.812(4) no . .
C17 C20 2.755(4) no . .
C18 C21 2.768(4) no . .
C23 C26 2.806(4) no . .
C24 C27 2.760(4) no . .
C25 C28 2.766(4) no . .
C38 C41 2.810(4) no . .
C39 C42 2.757(4) no . .
C40 C43 2.764(4) no . .
C45 C48 2.802(4) no . .
C46 C49 2.758(4) no . .
C47 C50 2.764(4) no . .
C52 C55 2.806(4) no . .
C53 C56 2.750(4) no . .
C54 C57 2.768(4) no . .
C59 C62 2.798(4) no . .
C60 C63 2.763(4) no . .
C61 C64 2.771(4) no . .
Cl1 Cl2 3.3902(10) no . 1_455
Cl2 Cl1 3.3902(10) no . 1_655
Cl2 C73 3.582(12) no . 2_677
Cl4 C35 3.590(3) no . 2_566
Cl5 Cl6 3.3102(10) no . 1_655
Cl6 Cl5 3.3102(10) no . 1_455
Cl9 Cl10 3.4177(9) no . 1_455
Cl10 Cl9 3.4177(9) no . 1_655
Cl10 C29 3.579(3) no . 2_677
Cl13 Cl14 3.2651(10) no . 1_655
Cl13 C34 3.571(3) no . 2_676
Cl14 Cl13 3.2651(10) no . 1_455
Cl16 C57 3.597(3) no . 1_655
O1 C41 3.467(3) no . 2_677
O2 C61 3.576(3) no . 1_445
O2 C62 3.520(3) no . 1_445
O3 C34 3.579(3) no . 1_455
O4 C62 3.298(4) no . 1_445
O5 C47 3.257(3) no . .
O6 C54 3.567(3) no . 2_576
O6 C55 3.286(3) no . 2_576
O7 C47 3.217(3) no . .
O7 C48 3.262(4) no . .
O8 C31 3.466(3) no . 1_655
O9 C48 3.594(3) no . .
O11 C25 3.463(3) no . .
O11 C26 3.479(3) no . .
O13 C24 3.546(4) no . .
O13 C25 3.137(4) no . .
O13 C26 3.585(4) no . .
O18 C11 3.207(4) no . 1_665
C2 C40 3.398(4) no . 2_677
C2 C61 3.584(4) no . 1_445
C3 C40 3.483(4) no . 2_677
C3 C41 3.547(4) no . 2_677
C5 C71 3.596(6) no . 1_545
C6 C71 3.532(6) no . 1_545
C10 C35 3.597(4) no . 1_455
C10 C59 3.574(4) no . 1_445
C10 C60 3.575(4) no . 1_445
C11 O18 3.207(4) no . 1_445
C11 C58 3.567(4) no . 1_445
C11 C59 3.580(4) no . 1_445
C13 C64 3.577(4) no . 1_445
C14 C63 3.491(4) no . 1_445
C14 C64 3.576(4) no . 1_445
C16 C54 3.412(4) no . 2_576
C17 C54 3.558(4) no . 2_576
C21 C34 3.532(4) no . 1_455
C24 O13 3.546(4) no . .
C25 O11 3.463(3) no . .
C25 O13 3.137(4) no . .
C26 O11 3.479(3) no . .
C26 O13 3.585(4) no . .
C28 C50 3.574(4) no . .
C29 Cl10 3.579(3) no . 2_677
C31 O8 3.466(3) no . 1_455
C34 Cl13 3.571(3) no . 2_676
C34 O3 3.579(3) no . 1_655
C34 C21 3.532(4) no . 1_655
C35 Cl4 3.590(3) no . 2_566
C35 C10 3.597(4) no . 1_655
C40 C2 3.398(4) no . 2_677
C40 C3 3.483(4) no . 2_677
C41 O1 3.467(3) no . 2_677
C41 C3 3.547(4) no . 2_677
C47 O5 3.257(3) no . .
C47 O7 3.217(3) no . .
C48 O7 3.262(4) no . .
C48 O9 3.594(3) no . .
C50 C28 3.574(4) no . .
C54 O6 3.567(3) no . 2_576
C54 C16 3.412(4) no . 2_576
C54 C17 3.558(4) no . 2_576
C55 O6 3.286(3) no . 2_576
C57 Cl16 3.597(3) no . 1_455
C58 C11 3.567(4) no . 1_665
C59 C10 3.574(4) no . 1_665
C59 C11 3.580(4) no . 1_665
C60 C10 3.575(4) no . 1_665
C61 O2 3.576(3) no . 1_665
C61 C2 3.584(4) no . 1_665
C62 O2 3.520(3) no . 1_665
C62 O4 3.298(4) no . 1_665
C63 C14 3.491(4) no . 1_665
C64 C13 3.577(4) no . 1_665
C64 C14 3.576(4) no . 1_665
C71 C5 3.596(6) no . 1_565
C71 C6 3.532(6) no . 1_565
C73 Cl2 3.582(12) no . 2_677
Ru1 H29A 3.4392 no . .
Ru1 H29B 3.4842 no . .
Ru1 H32A 3.3374 no . .
Ru2 H33A 3.3225 no . .
Ru2 H36A 3.4721 no . .
Ru2 H36B 3.5358 no . .
Ru3 H65A 3.3349 no . .
Ru3 H65B 3.5865 no . .
Ru3 H68B 3.1802 no . .
Ru4 H69A 3.1873 no . .
Cl1 H4 2.7341 no . .
Cl1 H29B 3.4891 no . .
Cl2 H5 2.8200 no . .
Cl2 H7 2.7772 no . .
Cl3 H11 2.7447 no . .
Cl3 H32A 3.2010 no . .
Cl4 H12 2.8241 no . .
Cl4 H14 2.7755 no . .
Cl5 H18 2.7303 no . .
Cl5 H33B 3.1066 no . .
Cl6 H19 2.8298 no . .
Cl6 H21 2.7674 no . .
Cl7 H25 2.7469 no . .
Cl7 H33A 2.9538 no . .
Cl8 H26 2.8165 no . .
Cl8 H28 2.7910 no . .
Cl9 H40 2.7444 no . .
Cl10 H41 2.8089 no . .
Cl10 H43 2.7953 no . .
Cl11 H47 2.7501 no . .
Cl12 H48 2.8107 no . .
Cl12 H50 2.7977 no . .
Cl13 H54 2.7658 no . .
Cl13 H65A 3.3773 no . .
Cl14 H55 2.8124 no . .
Cl14 H57 2.7801 no . .
Cl15 H61 2.7516 no . .
Cl16 H62 2.8181 no . .
Cl16 H64 2.7945 no . .
O1 H29B 3.0834 no . .
O2 H7 2.3907 no . .
O2 H36B 3.2305 no . .
O3 H32A 2.7327 no . .
O4 H14 2.4528 no . .
O4 H36A 2.9565 no . .
O5 H21 2.3693 no . .
O5 H32B 3.4284 no . .
O6 H33A 3.5071 no . .
O6 H33B 3.1855 no . .
O7 H28 2.4302 no . .
O7 H29A 2.8949 no . .
O8 H33A 2.7450 no . .
O9 H30A 2.6839 no . .
O9 H30B 3.1893 no . .
O9 H31A 2.8671 no . .
O9 H31B 3.1629 no . .
O10 H34A 2.7128 no . .
O10 H34B 3.1693 no . .
O10 H35A 2.7836 no . .
O10 H35B 3.1679 no . .
O11 H43 2.4982 no . .
O11 H68A 3.4515 no . .
O11 H68B 3.3179 no . .
O13 H65B 3.3256 no . .
O14 H50 2.5690 no . .
O14 H69A 2.5251 no . .
O15 H65A 2.7833 no . .
O16 H57 2.5085 no . .
O17 H64 2.5914 no . .
O17 H68B 2.5324 no . .
O19 H66A 2.7387 no . .
O19 H66B 3.1893 no . .
O19 H67A 2.7856 no . .
O19 H67B 3.1823 no . .
C1 H7 2.5981 no . .
C2 H4 3.2738 no . .
C3 H5 3.2688 no . .
C3 H7 3.2605 no . .
C5 H7 3.2576 no . .
C6 H4 3.2361 no . .
C7 H5 3.2626 no . .
C8 H14 2.5985 no . .
C9 H11 3.2914 no . .
C10 H12 3.2588 no . .
C10 H14 3.2612 no . .
C12 H14 3.2567 no . .
C13 H11 3.2434 no . .
C14 H12 3.2602 no . .
C15 H21 2.5917 no . .
C16 H18 3.2784 no . .
C17 H19 3.2715 no . .
C17 H21 3.2587 no . .
C19 H21 3.2595 no . .
C20 H18 3.2431 no . .
C21 H19 3.2644 no . .
C22 H28 2.5903 no . .
C23 H25 3.2776 no . .
C24 H26 3.2631 no . .
C24 H28 3.2603 no . .
C26 H28 3.2586 no . .
C27 H25 3.2451 no . .
C28 H26 3.2625 no . .
C29 H31A 2.6987 no . .
C29 H31B 3.2081 no . .
C29 H32A 3.0127 no . .
C29 H32B 3.0446 no . .
C30 H32A 3.1899 no . .
C30 H32B 2.8781 no . .
C31 H29A 3.2157 no . .
C31 H29B 2.6782 no . .
C32 H29A 3.1732 no . .
C32 H29B 2.8305 no . .
C32 H30A 2.7480 no . .
C32 H30B 3.2490 no . .
C33 H35A 2.6898 no . .
C33 H35B 3.2181 no . .
C33 H36A 3.0764 no . .
C33 H36B 2.9738 no . .
C34 H36A 3.1885 no . .
C34 H36B 2.7788 no . .
C35 H33A 3.2067 no . .
C35 H33B 2.7248 no . .
C36 H33A 3.1279 no . .
C36 H33B 2.9045 no . .
C36 H34A 2.6920 no . .
C36 H34B 3.2215 no . .
C37 H43 2.6142 no . .
C38 H40 3.2695 no . .
C39 H41 3.2705 no . .
C39 H43 3.2599 no . .
C41 H43 3.2640 no . .
C42 H40 3.2398 no . .
C43 H41 3.2683 no . .
C44 H50 2.6075 no . .
C45 H47 3.2757 no . .
C46 H48 3.2635 no . .
C46 H50 3.2580 no . .
C48 H50 3.2580 no . .
C49 H47 3.2407 no . .
C50 H48 3.2626 no . .
C51 H57 2.6024 no . .
C52 H54 3.2763 no . .
C53 H55 3.2683 no . .
C53 H57 3.2571 no . .
C55 H57 3.2621 no . .
C56 H54 3.2406 no . .
C57 H55 3.2668 no . .
C58 H64 2.6183 no . .
C59 H61 3.2703 no . .
C60 H62 3.2635 no . .
C60 H64 3.2678 no . .
C62 H64 3.2650 no . .
C63 H61 3.2462 no . .
C64 H62 3.2689 no . .
C65 H67A 2.6748 no . .
C65 H67B 3.2093 no . .
C65 H68A 2.9701 no . .
C65 H68B 3.0835 no . .
C66 H68A 2.7709 no . .
C66 H68B 3.1855 no . .
C67 H65A 2.7184 no . .
C67 H65B 3.1924 no . .
C68 H65A 2.9113 no . .
C68 H65B 3.1275 no . .
C68 H66A 2.6890 no . .
C68 H66B 3.2181 no . .
C71 H69A 3.1418 no . .
C71 H69B 2.7860 no . .
C72 H69A 3.0922 no . .
C72 H69B 2.9794 no . .
C73 H69A 3.1303 no . .
C73 H69B 3.1782 no . .
H4 H5 2.3382 no . .
H11 H12 2.3325 no . .
H14 H36A 3.5017 no . .
H18 H19 2.3434 no . .
H25 H26 2.3349 no . .
H28 H29A 3.1137 no . .
H29A H30A 2.3261 no . .
H29A H30B 2.5347 no . .
H29B H30A 2.8827 no . .
H29B H30B 2.3200 no . .
H29B H31A 2.6701 no . .
H29B H32A 3.2166 no . .
H30A H31A 2.8943 no . .
H30A H31B 2.3358 no . .
H30A H32B 2.9160 no . .
H30B H31A 2.3314 no . .
H30B H31B 2.5639 no . .
H31A H32A 2.2590 no . .
H31A H32B 2.8388 no . .
H31B H32A 2.6278 no . .
H31B H32B 2.2560 no . .
H33A H34A 2.2988 no . .
H33A H34B 2.5505 no . .
H33A H36B 3.5431 no . .
H33B H34A 2.8684 no . .
H33B H34B 2.2946 no . .
H33B H35A 2.7072 no . .
H33B H36A 3.3900 no . .
H34A H35A 2.8924 no . .
H34A H35B 2.3358 no . .
H34A H36B 2.7725 no . .
H34B H35A 2.3358 no . .
H34B H35B 2.5470 no . .
H35A H36A 2.2793 no . .
H35A H36B 2.8568 no . .
H35B H36A 2.5847 no . .
H35B H36B 2.2741 no . .
H40 H41 2.3361 no . .
H47 H48 2.3321 no . .
H50 H69A 3.4000 no . .
H54 H55 2.3426 no . .
H61 H62 2.3411 no . .
H64 H68B 3.5941 no . .
H65A H66A 2.8717 no . .
H65A H66B 2.2973 no . .
H65A H67A 2.6960 no . .
H65A H68B 3.4060 no . .
H65B H66A 2.3028 no . .
H65B H66B 2.5563 no . .
H65B H68A 3.5362 no . .
H66A H67A 2.8779 no . .
H66A H67B 2.3190 no . .
H66A H68A 2.7631 no . .
H66B H67A 2.3172 no . .
H66B H67B 2.5287 no . .
H67A H68A 2.8538 no . .
H67A H68B 2.2753 no . .
H67B H68A 2.2711 no . .
H67B H68B 2.5737 no . .
Cl1 H41 3.4923 no . 2_677
Cl2 H5 3.2651 no . 2_667
Cl2 H31A 3.5846 no . 1_655
Cl3 H7 3.4640 no . 1_455
Cl3 H36B 3.1408 no . 1_455
Cl4 H35A 2.9183 no . 2_566
Cl4 H35B 3.3905 no . 2_566
Cl5 H66B 3.1810 no . 2_676
Cl5 H67A 3.5753 no . 2_676
Cl6 H19 3.2968 no . 2_476
Cl6 H33B 3.2339 no . 1_455
Cl6 H65A 3.4462 no . 2_576
Cl6 H65B 3.3993 no . 1_455
Cl6 H66A 3.4578 no . 1_455
Cl6 H66B 3.3793 no . 1_455
Cl6 H66B 3.0437 no . 2_576
Cl7 H21 3.5424 no . 1_655
Cl7 H32B 3.2000 no . 1_655
Cl7 H48 3.4207 no . 1_655
Cl7 H65B 2.9997 no . .
Cl8 H30B 3.2083 no . 2_577
Cl9 H30B 2.8068 no . 2_577
Cl9 H31A 3.1180 no . 2_577
Cl10 H29A 3.5376 no . 2_677
Cl10 H29B 2.9346 no . 2_677
Cl10 H30B 3.4051 no . 2_677
Cl10 H50 2.8767 no . 1_655
Cl11 H18 3.0121 no . 2_576
Cl11 H19 3.3732 no . 2_576
Cl11 H67B 2.8785 no . 1_455
Cl12 H25 3.3857 no . 1_455
Cl12 H26 3.4268 no . 1_455
Cl12 H29A 3.1021 no . .
Cl12 H30A 3.2147 no . .
Cl12 H43 3.4989 no . 1_455
Cl13 H12 3.4053 no . 1_665
Cl13 H34B 2.7908 no . 2_676
Cl13 H35A 3.0660 no . 2_676
Cl14 H33B 3.4468 no . 2_576
Cl14 H35A 2.9288 no . 2_576
Cl14 H64 3.0479 no . 1_455
Cl14 H67A 3.1119 no . 1_455
Cl15 H4 3.0305 no . 2_677
Cl15 H5 3.1022 no . 2_677
Cl16 H11 3.3820 no . 1_765
Cl16 H14 3.5639 no . 1_665
Cl16 H36A 2.8639 no . 1_665
Cl16 H57 3.4634 no . 1_655
O1 H40 3.5149 no . 2_677
O1 H41 2.8139 no . 2_677
O1 H61 3.5927 no . 1_445
O2 H31B 3.2264 no . 1_655
O2 H61 3.0406 no . 1_445
O2 H62 2.9366 no . 1_445
O3 H34A 2.6577 no . 1_455
O4 H54 3.4704 no . 2_576
O4 H55 2.9707 no . 2_576
O4 H62 3.1105 no . 1_445
O5 H34A 3.0418 no . 1_455
O5 H34B 3.4561 no . 1_455
O5 H47 2.4939 no . .
O5 H48 3.5005 no . .
O6 H54 3.3106 no . 2_576
O6 H55 2.7695 no . 2_576
O7 H41 3.2381 no . 2_677
O7 H47 3.2531 no . .
O7 H48 3.3255 no . .
O8 H31B 2.6390 no . 1_655
O8 H32B 2.9638 no . 1_655
O9 H48 2.8431 no . .
O10 H32B 3.4785 no . 1_655
O10 H55 3.2473 no . 2_576
O11 H25 2.9343 no . .
O11 H26 2.9920 no . .
O13 H25 3.0709 no . .
O16 H11 3.2524 no . 1_665
O16 H12 3.5654 no . 1_665
O18 H11 2.8627 no . 1_665
O19 H25 3.1410 no . .
C1 H31B 3.4803 no . 1_655
C1 H40 3.2953 no . 2_677
C1 H41 3.4552 no . 2_677
C1 H61 2.8521 no . 1_445
C2 H40 3.0851 no . 2_677
C2 H61 2.6587 no . 1_445
C3 H40 3.5520 no . 2_677
C3 H61 3.1048 no . 1_445
C4 H4 3.5695 no . 2_567
C6 H31A 3.3916 no . 1_655
C7 H31A 2.8440 no . 1_655
C7 H40 3.3032 no . 2_677
C7 H61 3.1225 no . 1_445
C8 H34A 3.1929 no . 1_455
C8 H35B 3.5493 no . 1_455
C8 H54 3.4971 no . 2_576
C9 H34A 3.4574 no . 1_455
C9 H35B 2.7851 no . 1_455
C10 H35B 2.7635 no . 1_455
C10 H36B 3.2270 no . 1_455
C11 H35B 2.9812 no . 1_455
C11 H36B 3.4592 no . 1_455
C12 H35B 3.1659 no . 1_455
C13 H35B 3.1711 no . 1_455
C13 H64 3.4675 no . 1_445
C14 H35B 2.9996 no . 1_455
C14 H54 3.3117 no . 2_576
C15 H34B 3.5872 no . 1_455
C15 H47 2.8335 no . .
C15 H54 3.1859 no . 2_576
C15 H55 3.5190 no . 2_576
C16 H34B 3.4297 no . 1_455
C16 H47 2.9479 no . .
C16 H54 3.2076 no . 2_576
C18 H18 3.3089 no . 2_576
C19 H65A 3.3560 no . 2_576
C19 H66B 3.2970 no . 1_455
C20 H34B 3.4584 no . 1_455
C20 H66A 3.1242 no . 1_455
C20 H66B 3.2137 no . 1_455
C21 H34B 2.8326 no . 1_455
C21 H47 3.0306 no . .
C21 H54 3.5519 no . 2_576
C21 H66A 3.2254 no . 1_455
C22 H31B 2.8434 no . 1_655
C23 H30A 3.2803 no . 1_655
C23 H31B 2.9646 no . 1_655
C24 H30A 2.9642 no . 1_655
C24 H31B 3.4369 no . 1_655
C25 H30A 3.0581 no . 1_655
C25 H48 3.4412 no . 1_655
C26 H30A 3.4033 no . 1_655
C27 H50 3.5915 no . .
C28 H31B 3.5371 no . 1_655
C28 H41 3.5653 no . 2_677
C29 H41 3.0732 no . 2_677
C29 H48 2.9649 no . .
C30 H40 3.3500 no . 2_577
C30 H48 3.2268 no . .
C31 H7 3.1120 no . 1_455
C31 H40 2.8372 no . 2_577
C32 H7 3.5243 no . 1_455
C32 H33A 3.3715 no . 1_455
C32 H34A 3.1933 no . 1_455
C33 H21 3.1800 no . 1_655
C33 H32B 3.1539 no . 1_655
C34 H21 2.9815 no . 1_655
C34 H32B 3.3936 no . 1_655
C34 H54 3.0672 no . 2_676
C35 H54 3.4790 no . 2_676
C36 H55 3.5881 no . 2_576
C36 H62 2.9977 no . 1_445
C37 H26 3.0154 no . .
C38 H26 2.8926 no . .
C39 H26 3.3027 no . .
C39 H30B 3.5904 no . 2_577
C40 H28 3.5137 no . 2_677
C40 H30B 3.5400 no . 2_577
C40 H31A 3.4192 no . 2_577
C40 H31B 3.3698 no . 2_577
C41 H28 3.1930 no . 2_677
C41 H29A 3.5970 no . 2_677
C41 H29B 3.2998 no . 2_677
C43 H26 3.3528 no . .
C43 H69A 3.5226 no . 1_655
C45 H67B 3.4310 no . 1_455
C45 H68A 2.8831 no . 1_455
C46 H66A 3.4460 no . 1_455
C46 H67B 2.9996 no . 1_455
C46 H68A 2.9943 no . 1_455
C47 H66A 3.0738 no . 1_455
C47 H67B 3.5911 no . 1_455
C47 H68A 3.1650 no . 1_455
C48 H25 3.3162 no . 1_455
C48 H29A 3.0238 no . .
C48 H30A 3.4659 no . .
C48 H68A 3.2855 no . 1_455
C49 H25 3.4272 no . 1_455
C49 H28 3.4219 no . .
C49 H29A 3.3376 no . .
C49 H68A 3.2198 no . 1_455
C50 H43 3.5170 no . 1_455
C50 H68A 2.9980 no . 1_455
C51 H12 3.3923 no . 1_665
C52 H12 3.2063 no . 1_665
C53 H12 3.1984 no . 1_665
C53 H34B 3.4380 no . 2_676
C54 H14 3.2183 no . 2_576
C54 H34B 3.1251 no . 2_676
C55 H14 3.1384 no . 2_576
C56 H67A 3.1927 no . 1_455
C57 H67A 2.9501 no . 1_455
C57 H67B 3.5333 no . 1_455
C58 H11 3.5275 no . 1_665
C59 H69B 2.9156 no . 1_655
C60 H69B 2.9643 no . 1_655
C61 H69B 3.2013 no . 1_655
C62 H36A 3.3581 no . 1_665
C62 H36B 3.3550 no . 1_665
C62 H69B 3.3851 no . 1_655
C63 H14 3.4993 no . 1_665
C63 H36A 3.5331 no . 1_665
C63 H69B 3.3209 no . 1_655
C64 H57 3.5676 no . 1_655
C64 H69B 3.0928 no . 1_655
C65 H19 3.2492 no . 2_576
C67 H57 3.2404 no . 1_655
C69 H43 3.4928 no . 1_455
C70 H4 3.3522 no . 2_577
C70 H43 3.4956 no . 1_455
H4 Cl15 3.0305 no . 2_677
H4 C4 3.5695 no . 2_567
H4 C70 3.3522 no . 2_577
H4 H4 3.2124 no . 2_567
H5 Cl2 3.2651 no . 2_667
H5 Cl15 3.1022 no . 2_677
H7 Cl3 3.4640 no . 1_655
H7 C31 3.1120 no . 1_655
H7 C32 3.5243 no . 1_655
H7 H31A 2.4344 no . 1_655
H7 H31B 3.1826 no . 1_655
H7 H32A 2.9886 no . 1_655
H7 H40 3.5463 no . 2_677
H7 H61 3.3745 no . 1_445
H7 H62 3.4872 no . 1_445
H11 Cl16 3.3820 no . 1_345
H11 O16 3.2524 no . 1_445
H11 O18 2.8627 no . 1_445
H11 C58 3.5275 no . 1_445
H11 H35B 3.5342 no . 1_455
H11 H36B 3.4630 no . 1_455
H12 Cl13 3.4053 no . 1_445
H12 O16 3.5654 no . 1_445
H12 C51 3.3923 no . 1_445
H12 C52 3.2063 no . 1_445
H12 C53 3.1984 no . 1_445
H14 Cl16 3.5639 no . 1_445
H14 C54 3.2183 no . 2_576
H14 C55 3.1384 no . 2_576
H14 C63 3.4993 no . 1_445
H14 H35B 3.5610 no . 1_455
H14 H54 2.9193 no . 2_576
H14 H55 2.7949 no . 2_576
H18 Cl11 3.0121 no . 2_576
H18 C18 3.3089 no . 2_576
H18 H18 3.1673 no . 2_576
H18 H66B 3.4256 no . 2_676
H18 H67B 2.9680 no . 2_676
H19 Cl6 3.2968 no . 2_476
H19 Cl11 3.3732 no . 2_576
H19 C65 3.2492 no . 2_576
H19 H65A 2.8148 no . 2_576
H19 H65B 2.8226 no . 2_576
H19 H66B 3.3343 no . 1_455
H21 Cl7 3.5424 no . 1_455
H21 C33 3.1800 no . 1_455
H21 C34 2.9815 no . 1_455
H21 H33A 2.7769 no . 1_455
H21 H33B 3.3319 no . 1_455
H21 H34A 2.9809 no . 1_455
H21 H34B 2.5091 no . 1_455
H21 H47 2.8932 no . .
H21 H66A 3.3386 no . 1_455
H25 Cl12 3.3857 no . 1_655
H25 O11 2.9343 no . .
H25 O13 3.0709 no . .
H25 O19 3.1410 no . .
H25 C48 3.3162 no . 1_655
H25 C49 3.4272 no . 1_655
H25 H30A 3.4278 no . 1_655
H25 H48 3.0631 no . 1_655
H25 H68A 3.3937 no . .
H26 Cl12 3.4268 no . 1_655
H26 O11 2.9920 no . .
H26 C37 3.0154 no . .
H26 C38 2.8926 no . .
H26 C39 3.3027 no . .
H26 C43 3.3528 no . .
H28 C40 3.5137 no . 2_677
H28 C41 3.1930 no . 2_677
H28 C49 3.4219 no . .
H28 H40 3.3185 no . 2_677
H28 H41 2.7469 no . 2_677
H29A Cl10 3.5376 no . 2_677
H29A Cl12 3.1021 no . .
H29A C41 3.5970 no . 2_677
H29A C48 3.0238 no . .
H29A C49 3.3376 no . .
H29A H41 2.7561 no . 2_677
H29A H48 2.5339 no . .
H29B Cl10 2.9346 no . 2_677
H29B C41 3.2998 no . 2_677
H29B H41 2.5453 no . 2_677
H30A Cl12 3.2147 no . .
H30A C23 3.2803 no . 1_455
H30A C24 2.9642 no . 1_455
H30A C25 3.0581 no . 1_455
H30A C26 3.4033 no . 1_455
H30A C48 3.4659 no . .
H30A H25 3.4278 no . 1_455
H30A H48 2.6374 no . .
H30B Cl8 3.2083 no . 2_577
H30B Cl9 2.8068 no . 2_577
H30B Cl10 3.4051 no . 2_677
H30B C39 3.5904 no . 2_577
H30B C40 3.5400 no . 2_577
H30B H40 2.9862 no . 2_577
H31A Cl2 3.5846 no . 1_455
H31A Cl9 3.1180 no . 2_577
H31A C6 3.3916 no . 1_455
H31A C7 2.8440 no . 1_455
H31A C40 3.4192 no . 2_577
H31A H7 2.4344 no . 1_455
H31A H40 2.5919 no . 2_577
H31B O2 3.2264 no . 1_455
H31B O8 2.6390 no . 1_455
H31B C1 3.4803 no . 1_455
H31B C22 2.8434 no . 1_455
H31B C23 2.9646 no . 1_455
H31B C24 3.4369 no . 1_455
H31B C28 3.5371 no . 1_455
H31B C40 3.3698 no . 2_577
H31B H7 3.1826 no . 1_455
H31B H40 2.4283 no . 2_577
H32A H7 2.9886 no . 1_455
H32A H33A 3.5049 no . 1_455
H32A H34A 2.8231 no . 1_455
H32A H36B 3.4195 no . 1_455
H32B Cl7 3.2000 no . 1_455
H32B O8 2.9638 no . 1_455
H32B O10 3.4785 no . 1_455
H32B C33 3.1539 no . 1_455
H32B C34 3.3936 no . 1_455
H32B H33A 2.4594 no . 1_455
H32B H34A 2.7692 no . 1_455
H32B H48 3.4252 no . .
H33A C32 3.3715 no . 1_655
H33A H21 2.7769 no . 1_655
H33A H32A 3.5049 no . 1_655
H33A H32B 2.4594 no . 1_655
H33B Cl6 3.2339 no . 1_655
H33B Cl14 3.4468 no . 2_576
H33B H21 3.3319 no . 1_655
H33B H55 3.3504 no . 2_576
H34A O3 2.6577 no . 1_655
H34A O5 3.0418 no . 1_655
H34A C8 3.1929 no . 1_655
H34A C9 3.4574 no . 1_655
H34A C32 3.1933 no . 1_655
H34A H21 2.9809 no . 1_655
H34A H32A 2.8231 no . 1_655
H34A H32B 2.7692 no . 1_655
H34A H54 3.1957 no . 2_676
H34B Cl13 2.7908 no . 2_676
H34B O5 3.4561 no . 1_655
H34B C15 3.5872 no . 1_655
H34B C16 3.4297 no . 1_655
H34B C20 3.4584 no . 1_655
H34B C21 2.8326 no . 1_655
H34B C53 3.4380 no . 2_676
H34B C54 3.1251 no . 2_676
H34B H21 2.5091 no . 1_655
H34B H54 2.3610 no . 2_676
H35A Cl4 2.9183 no . 2_566
H35A Cl13 3.0660 no . 2_676
H35A Cl14 2.9288 no . 2_576
H35A H54 3.5688 no . 2_676
H35B Cl4 3.3905 no . 2_566
H35B C8 3.5493 no . 1_655
H35B C9 2.7851 no . 1_655
H35B C10 2.7635 no . 1_655
H35B C11 2.9812 no . 1_655
H35B C12 3.1659 no . 1_655
H35B C13 3.1711 no . 1_655
H35B C14 2.9996 no . 1_655
H35B H11 3.5342 no . 1_655
H35B H14 3.5610 no . 1_655
H35B H54 3.2426 no . 2_676
H36A Cl16 2.8639 no . 1_445
H36A C62 3.3581 no . 1_445
H36A C63 3.5331 no . 1_445
H36A H55 3.0729 no . 2_576
H36A H62 2.7239 no . 1_445
H36B Cl3 3.1408 no . 1_655
H36B C10 3.2270 no . 1_655
H36B C11 3.4592 no . 1_655
H36B C62 3.3550 no . 1_445
H36B H11 3.4630 no . 1_655
H36B H32A 3.4195 no . 1_655
H36B H62 2.4510 no . 1_445
H40 O1 3.5149 no . 2_677
H40 C1 3.2953 no . 2_677
H40 C2 3.0851 no . 2_677
H40 C3 3.5520 no . 2_677
H40 C7 3.3032 no . 2_677
H40 C30 3.3500 no . 2_577
H40 C31 2.8372 no . 2_577
H40 H7 3.5463 no . 2_677
H40 H28 3.3185 no . 2_677
H40 H30B 2.9862 no . 2_577
H40 H31A 2.5919 no . 2_577
H40 H31B 2.4283 no . 2_577
H41 Cl1 3.4923 no . 2_677
H41 O1 2.8139 no . 2_677
H41 O7 3.2381 no . 2_677
H41 C1 3.4552 no . 2_677
H41 C28 3.5653 no . 2_677
H41 C29 3.0732 no . 2_677
H41 H28 2.7469 no . 2_677
H41 H29A 2.7561 no . 2_677
H41 H29B 2.5453 no . 2_677
H43 Cl12 3.4989 no . 1_655
H43 C50 3.5170 no . 1_655
H43 C69 3.4928 no . 1_655
H43 C70 3.4956 no . 1_655
H43 H50 3.0422 no . 1_655
H43 H69A 2.8117 no . 1_655
H47 O5 2.4939 no . .
H47 O7 3.2531 no . .
H47 C15 2.8335 no . .
H47 C16 2.9479 no . .
H47 C21 3.0306 no . .
H47 H21 2.8932 no . .
H47 H66A 2.8190 no . 1_455
H48 Cl7 3.4207 no . 1_455
H48 O5 3.5005 no . .
H48 O7 3.3255 no . .
H48 O9 2.8431 no . .
H48 C25 3.4412 no . 1_455
H48 C29 2.9649 no . .
H48 C30 3.2268 no . .
H48 H25 3.0631 no . 1_455
H48 H29A 2.5339 no . .
H48 H30A 2.6374 no . .
H48 H32B 3.4252 no . .
H50 Cl10 2.8767 no . 1_455
H50 C27 3.5915 no . .
H50 H43 3.0422 no . 1_455
H50 H68A 3.4726 no . 1_455
H54 O4 3.4704 no . 2_576
H54 O6 3.3106 no . 2_576
H54 C8 3.4971 no . 2_576
H54 C14 3.3117 no . 2_576
H54 C15 3.1859 no . 2_576
H54 C16 3.2076 no . 2_576
H54 C21 3.5519 no . 2_576
H54 C34 3.0672 no . 2_676
H54 C35 3.4790 no . 2_676
H54 H14 2.9193 no . 2_576
H54 H34A 3.1957 no . 2_676
H54 H34B 2.3610 no . 2_676
H54 H35A 3.5688 no . 2_676
H54 H35B 3.2426 no . 2_676
H55 O4 2.9707 no . 2_576
H55 O6 2.7695 no . 2_576
H55 O10 3.2473 no . 2_576
H55 C15 3.5190 no . 2_576
H55 C36 3.5881 no . 2_576
H55 H14 2.7949 no . 2_576
H55 H33B 3.3504 no . 2_576
H55 H36A 3.0729 no . 2_576
H57 Cl16 3.4634 no . 1_455
H57 C64 3.5676 no . 1_455
H57 C67 3.2404 no . 1_455
H57 H64 3.0242 no . 1_455
H57 H67A 2.6198 no . 1_455
H57 H67B 3.2332 no . 1_455
H57 H68B 3.0705 no . 1_455
H61 O1 3.5927 no . 1_665
H61 O2 3.0406 no . 1_665
H61 C1 2.8521 no . 1_665
H61 C2 2.6587 no . 1_665
H61 C3 3.1048 no . 1_665
H61 C7 3.1225 no . 1_665
H61 H7 3.3745 no . 1_665
H62 O2 2.9366 no . 1_665
H62 O4 3.1105 no . 1_665
H62 C36 2.9977 no . 1_665
H62 H7 3.4872 no . 1_665
H62 H36A 2.7239 no . 1_665
H62 H36B 2.4510 no . 1_665
H64 Cl14 3.0479 no . 1_655
H64 C13 3.4675 no . 1_665
H64 H57 3.0242 no . 1_655
H64 H69B 3.5825 no . 1_655
H65A Cl6 3.4462 no . 2_576
H65A C19 3.3560 no . 2_576
H65A H19 2.8148 no . 2_576
H65B Cl6 3.3993 no . 1_655
H65B Cl7 2.9997 no . .
H65B H19 2.8226 no . 2_576
H66A Cl6 3.4578 no . 1_655
H66A C20 3.1242 no . 1_655
H66A C21 3.2254 no . 1_655
H66A C46 3.4460 no . 1_655
H66A C47 3.0738 no . 1_655
H66A H21 3.3386 no . 1_655
H66A H47 2.8190 no . 1_655
H66B Cl5 3.1810 no . 2_676
H66B Cl6 3.3793 no . 1_655
H66B Cl6 3.0437 no . 2_576
H66B C19 3.2970 no . 1_655
H66B C20 3.2137 no . 1_655
H66B H18 3.4256 no . 2_676
H66B H19 3.3343 no . 1_655
H67A Cl5 3.5753 no . 2_676
H67A Cl14 3.1119 no . 1_655
H67A C56 3.1927 no . 1_655
H67A C57 2.9501 no . 1_655
H67A H57 2.6198 no . 1_655
H67B Cl11 2.8785 no . 1_655
H67B C45 3.4310 no . 1_655
H67B C46 2.9996 no . 1_655
H67B C47 3.5911 no . 1_655
H67B C57 3.5333 no . 1_655
H67B H18 2.9680 no . 2_676
H67B H57 3.2332 no . 1_655
H68A C45 2.8831 no . 1_655
H68A C46 2.9943 no . 1_655
H68A C47 3.1650 no . 1_655
H68A C48 3.2855 no . 1_655
H68A C49 3.2198 no . 1_655
H68A C50 2.9980 no . 1_655
H68A H25 3.3937 no . .
H68A H50 3.4726 no . 1_655
H68B H57 3.0705 no . 1_655
H68B H69A 3.4801 no . 1_655
H69A C43 3.5226 no . 1_455
H69A H43 2.8117 no . 1_455
H69A H68B 3.4801 no . 1_455
H69B C59 2.9156 no . 1_455
H69B C60 2.9643 no . 1_455
H69B C61 3.2013 no . 1_455
H69B C62 3.3851 no . 1_455
H69B C63 3.3209 no . 1_455
H69B C64 3.0928 no . 1_455
H69B H64 3.5825 no . 1_455

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

#==============================================================================
# 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_Ru2-25F2
_database_code_depnum_ccdc_archive 'CCDC 1041319'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C44 H40 F8 O12 Ru2'
_chemical_formula_moiety         'C44 H40 F8 O12 Ru2'
_chemical_formula_weight         1114.92
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.013(4)
_cell_length_b                   10.618(5)
_cell_length_c                   10.661(5)
_cell_angle_alpha                84.303(13)
_cell_angle_beta                 72.127(11)
_cell_angle_gamma                78.646(12)
_cell_volume                     1056.6(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3852
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560.00
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   none

#==============================================================================
# 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            10872
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             4315
_reflns_number_gt                3382
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1700
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4313
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0645P)²+2.6148P] 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         1.200
_refine_diff_density_min         -1.330
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, 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 0.11117(5) 0.45574(4) 0.44014(4) 0.02325(18) Uani 1.0 2 d . . .
F1 F 0.1063(4) 0.6568(4) -0.1927(4) 0.0434(10) Uani 1.0 2 d . . .
F2 F -0.3339(4) 0.7235(4) 0.2550(4) 0.0450(10) Uani 1.0 2 d . . .
F3 F 0.3775(8) 0.7657(8) 0.3806(9) 0.046(2) Uani 0.5000 2 d . . .
F4 F 0.4672(9) 0.9661(9) 0.3822(10) 0.064(3) Uani 0.5000 2 d . . .
F5 F 0.0142(9) 1.1264(7) 0.7015(9) 0.047(2) Uani 0.5000 2 d . . .
F6 F -0.0635(8) 0.9266(7) 0.6853(8) 0.0434(19) Uani 0.5000 2 d . . .
O1 O 0.0668(4) 0.5374(4) 0.2706(4) 0.0230(9) Uani 1.0 2 d . . .
O2 O -0.1533(4) 0.6246(4) 0.3887(4) 0.0231(9) Uani 1.0 2 d . . .
O3 O 0.1849(4) 0.6182(4) 0.4609(4) 0.0234(9) Uani 1.0 2 d . . .
O4 O -0.0346(4) 0.7073(4) 0.5783(4) 0.0223(8) Uani 1.0 2 d . . .
O5 O 0.3433(4) 0.3723(4) 0.3158(4) 0.0165(8) Uani 1.0 2 d . . .
O6 O 0.4197(7) 0.8210(7) 0.0078(7) 0.080(2) Uani 1.0 2 d . . .
C1 C -0.0556(6) 0.6017(6) 0.2804(6) 0.0235(12) Uani 1.0 2 d . . .
C2 C -0.0894(6) 0.6509(5) 0.1548(6) 0.0232(12) Uani 1.0 2 d . . .
C3 C 0.0218(7) 0.6360(6) 0.0365(6) 0.0272(13) Uani 1.0 2 d . . .
C4 C -0.0071(7) 0.6733(6) -0.0800(6) 0.0301(14) Uani 1.0 2 d . . .
C5 C -0.1394(7) 0.7228(6) -0.0885(6) 0.0322(14) Uani 1.0 2 d . . .
C6 C -0.2499(7) 0.7383(6) 0.0283(6) 0.0302(13) Uani 1.0 2 d . . .
C7 C -0.2213(7) 0.7037(6) 0.1465(6) 0.0301(14) Uani 1.0 2 d . . .
C8 C 0.0954(7) 0.7094(6) 0.5236(6) 0.0252(13) Uani 1.0 2 d . . .
C9 C 0.1502(7) 0.8295(6) 0.5344(6) 0.0267(13) Uani 1.0 2 d . . .
C10 C 0.2862(7) 0.8473(7) 0.4591(7) 0.0375(15) Uani 1.0 2 d . . .
C11 C 0.3341(8) 0.9590(7) 0.4643(8) 0.0443(18) Uani 1.0 2 d . . .
C12 C 0.2481(9) 1.0570(7) 0.5420(8) 0.0464(18) Uani 1.0 2 d . . .
C13 C 0.1126(8) 1.0382(7) 0.6173(7) 0.0438(17) Uani 1.0 2 d . . .
C14 C 0.0642(8) 0.9281(7) 0.6118(7) 0.0363(15) Uani 1.0 2 d . . .
C15 C 0.3995(7) 0.4468(8) 0.1930(7) 0.0437(18) Uani 1.0 2 d . . .
C16 C 0.5481(8) 0.4607(9) 0.1845(7) 0.0487(19) Uani 1.0 2 d . . .
C17 C 0.5469(8) 0.4486(8) 0.3279(7) 0.0455(18) Uani 1.0 2 d . . .
C18 C 0.4513(7) 0.3500(7) 0.3858(7) 0.0358(15) Uani 1.0 2 d . . .
C19 C 0.4259(11) 0.9023(10) -0.1061(9) 0.070(3) Uani 1.0 2 d . . .
C20 C 0.2775(11) 0.9271(10) -0.1207(11) 0.077(3) Uani 1.0 2 d . . .
C21 C 0.1849(10) 0.9234(9) 0.0214(11) 0.070(3) Uani 1.0 2 d . . .
C22 C 0.2802(10) 0.8606(12) 0.0989(10) 0.081(3) Uani 1.0 2 d . . .
H3 H 0.1163 0.6004 0.0374 0.0327 Uiso 1.0 2 calc R . .
H5 H -0.1561 0.7461 -0.1714 0.0386 Uiso 1.0 2 calc R . .
H6 H -0.3445 0.7724 0.0267 0.0362 Uiso 1.0 2 calc R . .
H12 H 0.2802 1.1349 0.5441 0.0557 Uiso 1.0 2 calc R . .
H15A H 0.3388 0.5326 0.1938 0.0524 Uiso 1.0 2 calc R . .
H15B H 0.4001 0.4017 0.1159 0.0524 Uiso 1.0 2 calc R . .
H16A H 0.5691 0.5453 0.1440 0.0585 Uiso 1.0 2 calc R . .
H16B H 0.6192 0.3918 0.1328 0.0585 Uiso 1.0 2 calc R . .
H17A H 0.6439 0.4180 0.3361 0.0546 Uiso 1.0 2 calc R . .
H17B H 0.5069 0.5317 0.3712 0.0546 Uiso 1.0 2 calc R . .
H18A H 0.5069 0.2618 0.3726 0.0429 Uiso 1.0 2 calc R . .
H18B H 0.4059 0.3612 0.4815 0.0429 Uiso 1.0 2 calc R . .
H19A H 0.4956 0.8601 -0.1845 0.0845 Uiso 1.0 2 calc R . .
H19B H 0.4542 0.9839 -0.0956 0.0845 Uiso 1.0 2 calc R . .
H20A H 0.2642 0.8593 -0.1710 0.0927 Uiso 1.0 2 calc R . .
H20B H 0.2567 1.0119 -0.1649 0.0927 Uiso 1.0 2 calc R . .
H21A H 0.1411 1.0116 0.0510 0.0835 Uiso 1.0 2 calc R . .
H21B H 0.1080 0.8739 0.0312 0.0835 Uiso 1.0 2 calc R . .
H22A H 0.2853 0.9212 0.1614 0.0967 Uiso 1.0 2 calc R . .
H22B H 0.2440 0.7849 0.1500 0.0967 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2669(10) yes . 2_566
Ru1 O1 2.061(4) yes . .
Ru1 O2 2.063(4) yes . 2_566
Ru1 O3 2.062(5) yes . .
Ru1 O4 2.075(5) yes . 2_566
Ru1 O5 2.340(3) yes . .
F1 C4 1.374(6) yes . .
F2 C7 1.344(7) yes . .
F3 C10 1.284(10) yes . .
F4 C11 1.363(11) yes . .
F5 C13 1.384(10) yes . .
F6 C14 1.280(10) yes . .
O1 C1 1.259(7) yes . .
O2 C1 1.272(6) yes . .
O3 C8 1.267(6) yes . .
O4 C8 1.256(7) yes . .
O5 C15 1.474(8) yes . .
O5 C18 1.463(9) yes . .
O6 C19 1.410(12) yes . .
O6 C22 1.445(11) yes . .
C1 C2 1.500(9) yes . .
C2 C3 1.402(7) yes . .
C2 C7 1.356(9) yes . .
C3 C4 1.364(9) yes . .
C4 C5 1.352(10) yes . .
C5 C6 1.387(8) yes . .
C6 C7 1.376(10) yes . .
C8 C9 1.511(10) yes . .
C9 C10 1.391(9) yes . .
C9 C14 1.378(8) yes . .
C10 C11 1.376(11) yes . .
C11 C12 1.375(10) yes . .
C12 C13 1.390(11) yes . .
C13 C14 1.363(12) yes . .
C15 C16 1.498(12) yes . .
C16 C17 1.517(11) yes . .
C17 C18 1.516(11) yes . .
C19 C20 1.510(16) yes . .
C20 C21 1.515(14) yes . .
C21 C22 1.470(16) yes . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C12 H12 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.54(10) yes 2_566 . .
Ru1 Ru1 O2 89.75(10) yes 2_566 . 2_566
Ru1 Ru1 O3 89.78(10) yes 2_566 . .
Ru1 Ru1 O4 89.48(10) yes 2_566 . 2_566
Ru1 Ru1 O5 177.75(10) yes 2_566 . .
O1 Ru1 O2 179.28(13) yes . . 2_566
O1 Ru1 O3 89.85(17) yes . . .
O1 Ru1 O4 90.50(17) yes . . 2_566
O1 Ru1 O5 89.94(13) yes . . .
O2 Ru1 O3 90.01(17) yes 2_566 . .
O2 Ru1 O4 89.63(17) yes 2_566 . 2_566
O2 Ru1 O5 90.76(13) yes 2_566 . .
O3 Ru1 O4 179.18(13) yes . . 2_566
O3 Ru1 O5 88.02(14) yes . . .
O4 Ru1 O5 92.72(14) yes 2_566 . .
Ru1 O1 C1 118.3(4) yes . . .
Ru1 O2 C1 117.7(4) yes 2_566 . .
Ru1 O3 C8 117.8(4) yes . . .
Ru1 O4 C8 117.7(4) yes 2_566 . .
Ru1 O5 C15 114.9(4) yes . . .
Ru1 O5 C18 115.9(3) yes . . .
C15 O5 C18 107.0(5) yes . . .
C19 O6 C22 106.1(7) yes . . .
O1 C1 O2 124.7(6) yes . . .
O1 C1 C2 117.3(5) yes . . .
O2 C1 C2 118.0(5) yes . . .
C1 C2 C3 117.9(6) yes . . .
C1 C2 C7 124.7(5) yes . . .
C3 C2 C7 117.3(6) yes . . .
C2 C3 C4 119.3(6) yes . . .
F1 C4 C3 116.6(6) yes . . .
F1 C4 C5 120.0(6) yes . . .
C3 C4 C5 123.4(6) yes . . .
C4 C5 C6 117.7(6) yes . . .
C5 C6 C7 119.5(6) yes . . .
F2 C7 C2 121.4(6) yes . . .
F2 C7 C6 115.7(6) yes . . .
C2 C7 C6 122.9(5) yes . . .
O3 C8 O4 125.2(6) yes . . .
O3 C8 C9 117.2(5) yes . . .
O4 C8 C9 117.6(5) yes . . .
C8 C9 C10 120.6(5) yes . . .
C8 C9 C14 121.2(6) yes . . .
C10 C9 C14 118.0(7) yes . . .
F3 C10 C9 125.3(8) yes . . .
F3 C10 C11 113.9(7) yes . . .
C9 C10 C11 120.8(6) yes . . .
F4 C11 C10 114.9(7) yes . . .
F4 C11 C12 124.0(8) yes . . .
C10 C11 C12 121.0(7) yes . . .
C11 C12 C13 117.8(8) yes . . .
F5 C13 C12 124.9(8) yes . . .
F5 C13 C14 113.7(7) yes . . .
C12 C13 C14 121.4(7) yes . . .
F6 C14 C9 125.3(8) yes . . .
F6 C14 C13 113.8(7) yes . . .
C9 C14 C13 120.9(7) yes . . .
O5 C15 C16 107.9(6) yes . . .
C15 C16 C17 102.9(6) yes . . .
C16 C17 C18 102.5(7) yes . . .
O5 C18 C17 106.0(6) yes . . .
O6 C19 C20 105.8(8) yes . . .
C19 C20 C21 102.3(10) yes . . .
C20 C21 C22 105.9(8) yes . . .
O6 C22 C21 107.8(8) yes . . .
C2 C3 H3 120.361 no . . .
C4 C3 H3 120.361 no . . .
C4 C5 H5 121.167 no . . .
C6 C5 H5 121.171 no . . .
C5 C6 H6 120.270 no . . .
C7 C6 H6 120.278 no . . .
C11 C12 H12 121.104 no . . .
C13 C12 H12 121.106 no . . .
O5 C15 H15A 110.118 no . . .
O5 C15 H15B 110.116 no . . .
C16 C15 H15A 110.114 no . . .
C16 C15 H15B 110.116 no . . .
H15A C15 H15B 108.441 no . . .
C15 C16 H16A 111.178 no . . .
C15 C16 H16B 111.179 no . . .
C17 C16 H16A 111.178 no . . .
C17 C16 H16B 111.180 no . . .
H16A C16 H16B 109.110 no . . .
C16 C17 H17A 111.263 no . . .
C16 C17 H17B 111.266 no . . .
C18 C17 H17A 111.265 no . . .
C18 C17 H17B 111.264 no . . .
H17A C17 H17B 109.175 no . . .
O5 C18 H18A 110.537 no . . .
O5 C18 H18B 110.541 no . . .
C17 C18 H18A 110.543 no . . .
C17 C18 H18B 110.541 no . . .
H18A C18 H18B 108.702 no . . .
O6 C19 H19A 110.567 no . . .
O6 C19 H19B 110.576 no . . .
C20 C19 H19A 110.575 no . . .
C20 C19 H19B 110.573 no . . .
H19A C19 H19B 108.726 no . . .
C19 C20 H20A 111.303 no . . .
C19 C20 H20B 111.300 no . . .
C21 C20 H20A 111.301 no . . .
C21 C20 H20B 111.299 no . . .
H20A C20 H20B 109.202 no . . .
C20 C21 H21A 110.549 no . . .
C20 C21 H21B 110.547 no . . .
C22 C21 H21A 110.552 no . . .
C22 C21 H21B 110.553 no . . .
H21A C21 H21B 108.711 no . . .
O6 C22 H22A 110.155 no . . .
O6 C22 H22B 110.154 no . . .
C21 C22 H22A 110.149 no . . .
C21 C22 H22B 110.154 no . . .
H22A C22 H22B 108.466 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F2 O2 2.634(6) no . .
F2 C1 2.913(8) no . .
F2 C5 3.581(7) no . .
F3 F4 2.472(14) no . .
F3 O3 2.609(10) no . .
F3 C8 2.916(10) no . .
F3 C12 3.509(11) no . .
F3 C14 3.586(9) no . .
F3 C17 3.473(11) no . .
F5 F6 2.438(13) no . .
F5 C9 3.592(10) no . .
F6 O4 2.620(9) no . .
F6 C8 2.912(9) no . .
F6 C10 3.584(9) no . .
F6 C12 3.513(12) no . .
O1 C3 2.741(8) no . .
O1 C8 3.514(8) no . .
O1 C8 3.558(7) no . 2_566
O1 C15 3.148(8) no . .
O2 C7 2.874(8) no . .
O2 C8 3.524(9) no . .
O2 C8 3.557(7) no . 2_566
O2 C18 3.188(7) no . 2_566
O3 C1 3.552(9) no . .
O3 C1 3.529(7) no . 2_566
O3 C10 2.809(9) no . .
O3 C15 3.437(8) no . .
O3 C18 3.467(7) no . .
O4 C1 3.549(8) no . .
O4 C1 3.540(7) no . 2_566
O4 C14 2.810(9) no . .
C2 C5 2.795(9) no . .
C3 C6 2.748(9) no . .
C4 C7 2.691(8) no . .
C9 C12 2.797(11) no . .
C10 C13 2.732(9) no . .
C11 C14 2.743(10) no . .
F1 F6 3.389(9) no . 1_554
F1 O1 3.252(7) no . 2_565
F1 O3 3.579(6) no . 1_554
F1 O4 3.129(7) no . 1_554
F1 C1 3.165(8) no . 2_565
F1 C2 3.283(8) no . 2_565
F1 C8 3.052(8) no . 1_554
F1 C9 3.239(7) no . 1_554
F1 C14 3.418(8) no . 1_554
F1 C16 3.465(9) no . 2_665
F1 C17 3.333(8) no . 2_665
F2 F3 2.753(9) no . 1_455
F2 F4 3.075(10) no . 1_455
F2 C16 3.466(11) no . 1_455
F2 C17 3.301(10) no . 1_455
F3 F2 2.753(9) no . 1_655
F3 C18 3.439(12) no . 2_666
F3 C22 3.434(15) no . .
F4 F2 3.075(10) no . 1_655
F4 F4 2.968(17) no . 2_676
F4 C11 3.185(15) no . 2_676
F4 C12 3.152(14) no . 2_676
F4 C19 3.099(14) no . 2_675
F4 C20 3.426(13) no . 2_675
F5 O1 3.523(9) no . 2_576
F5 O2 3.159(10) no . 2_576
F5 O4 3.283(9) no . 2_576
F5 C1 3.029(11) no . 2_576
F5 C2 3.261(12) no . 2_576
F5 C8 3.167(11) no . 2_576
F5 C9 3.355(13) no . 2_576
F5 C21 3.077(13) no . 2_576
F5 C22 3.047(12) no . 2_576
F6 F1 3.389(9) no . 1_556
F6 C4 3.570(10) no . 1_556
F6 C5 3.093(10) no . 1_556
F6 C9 3.479(10) no . 2_576
F6 C10 3.517(11) no . 2_576
F6 C11 3.511(13) no . 2_576
F6 C12 3.443(14) no . 2_576
F6 C13 3.383(12) no . 2_576
F6 C14 3.384(11) no . 2_576
F6 C21 3.418(14) no . 2_576
F6 C22 3.339(13) no . 2_576
O1 F1 3.252(7) no . 2_565
O1 F5 3.523(9) no . 2_576
O1 C4 3.414(9) no . 2_565
O1 C5 3.367(8) no . 2_565
O2 F5 3.159(10) no . 2_576
O2 C12 3.417(9) no . 2_576
O3 F1 3.579(6) no . 1_556
O4 F1 3.129(7) no . 1_556
O4 F5 3.283(9) no . 2_576
O4 C5 3.392(8) no . 1_556
O4 C12 3.379(9) no . 2_576
O4 C13 3.363(8) no . 2_576
O6 C6 3.321(10) no . 1_655
O6 C15 3.571(11) no . 2_665
C1 F1 3.165(8) no . 2_565
C1 F5 3.029(11) no . 2_576
C2 F1 3.283(8) no . 2_565
C2 F5 3.261(12) no . 2_576
C2 C4 3.490(9) no . 2_565
C3 C3 3.208(10) no . 2_565
C3 C4 3.297(9) no . 2_565
C4 F6 3.570(10) no . 1_554
C4 O1 3.414(9) no . 2_565
C4 C2 3.490(9) no . 2_565
C4 C3 3.297(9) no . 2_565
C5 F6 3.093(10) no . 1_554
C5 O1 3.367(8) no . 2_565
C5 O4 3.392(8) no . 1_554
C6 O6 3.321(10) no . 1_455
C8 F1 3.052(8) no . 1_556
C8 F5 3.167(11) no . 2_576
C8 C13 3.563(10) no . 2_576
C9 F1 3.239(7) no . 1_556
C9 F5 3.355(13) no . 2_576
C9 F6 3.479(10) no . 2_576
C9 C13 3.495(11) no . 2_576
C9 C14 3.570(10) no . 2_576
C10 F6 3.517(11) no . 2_576
C11 F4 3.185(15) no . 2_676
C11 F6 3.511(13) no . 2_576
C12 F4 3.152(14) no . 2_676
C12 F6 3.443(14) no . 2_576
C12 O2 3.417(9) no . 2_576
C12 O4 3.379(9) no . 2_576
C13 F6 3.383(12) no . 2_576
C13 O4 3.363(8) no . 2_576
C13 C8 3.563(10) no . 2_576
C13 C9 3.495(11) no . 2_576
C13 C14 3.385(12) no . 2_576
C14 F1 3.418(8) no . 1_556
C14 F6 3.384(11) no . 2_576
C14 C9 3.570(10) no . 2_576
C14 C13 3.385(12) no . 2_576
C14 C14 3.171(11) no . 2_576
C15 O6 3.571(11) no . 2_665
C16 F1 3.465(9) no . 2_665
C16 F2 3.466(11) no . 1_655
C17 F1 3.333(8) no . 2_665
C17 F2 3.301(10) no . 1_655
C18 F3 3.439(12) no . 2_666
C19 F4 3.099(14) no . 2_675
C20 F4 3.426(13) no . 2_675
C21 F5 3.077(13) no . 2_576
C21 F6 3.418(14) no . 2_576
C22 F3 3.434(15) no . .
C22 F5 3.047(12) no . 2_576
C22 F6 3.339(13) no . 2_576
Ru1 H15A 3.0643 no . .
Ru1 H18B 3.0756 no . .
F1 H3 2.4945 no . .
F1 H5 2.5590 no . .
F2 H6 2.4687 no . .
F2 H18B 2.7796 no . 2_566
F3 H15A 3.4740 no . .
F3 H16A 3.4569 no . .
F3 H17B 2.5613 no . .
F4 H12 2.6467 no . .
F5 H12 2.6911 no . .
O1 H3 2.4325 no . .
O1 H15A 2.5836 no . .
O1 H15B 3.3372 no . .
O2 H18B 2.4656 no . 2_566
O3 H15A 2.9291 no . .
O3 H17B 3.0439 no . .
O3 H18B 3.1927 no . .
O5 H16A 3.2039 no . .
O5 H16B 2.8845 no . .
O5 H17A 3.2150 no . .
O5 H17B 2.7891 no . .
O6 H20A 2.7637 no . .
O6 H20B 3.1561 no . .
O6 H21A 3.0430 no . .
O6 H21B 2.9968 no . .
C1 H3 2.6334 no . .
C2 H6 3.2478 no . .
C3 H5 3.2469 no . .
C4 H6 3.2081 no . .
C5 H3 3.2400 no . .
C7 H3 3.2197 no . .
C7 H5 3.2515 no . .
C10 H12 3.2555 no . .
C14 H12 3.2592 no . .
C15 H17A 3.2114 no . .
C15 H17B 2.7481 no . .
C15 H18A 2.8926 no . .
C15 H18B 3.1360 no . .
C16 H18A 2.7646 no . .
C16 H18B 3.2136 no . .
C17 H15A 2.8327 no . .
C17 H15B 3.1727 no . .
C18 H15A 2.9980 no . .
C18 H15B 3.0539 no . .
C18 H16A 3.2205 no . .
C18 H16B 2.7522 no . .
C19 H21A 2.9036 no . .
C19 H21B 3.1298 no . .
C19 H22A 2.7732 no . .
C19 H22B 3.0800 no . .
C20 H22A 3.0266 no . .
C20 H22B 3.0749 no . .
C21 H19A 3.1983 no . .
C21 H19B 2.7751 no . .
C22 H19A 3.1267 no . .
C22 H19B 2.6818 no . .
C22 H20A 2.9318 no . .
C22 H20B 3.1476 no . .
H3 H15A 3.1094 no . .
H3 H15B 3.4606 no . .
H5 H6 2.3576 no . .
H15A H16A 2.2306 no . .
H15A H16B 2.8221 no . .
H15A H17B 2.8906 no . .
H15A H18B 3.5848 no . .
H15B H16A 2.5876 no . .
H15B H16B 2.2371 no . .
H15B H18A 3.3473 no . .
H16A H17A 2.5643 no . .
H16A H17B 2.3056 no . .
H16B H17A 2.3048 no . .
H16B H17B 2.8759 no . .
H16B H18A 2.8024 no . .
H17A H18A 2.2852 no . .
H17A H18B 2.5606 no . .
H17B H18A 2.8644 no . .
H17B H18B 2.2909 no . .
H19A H20A 2.2786 no . .
H19A H20B 2.5702 no . .
H19B H20A 2.8559 no . .
H19B H20B 2.2730 no . .
H19B H21A 3.0129 no . .
H19B H22A 2.8370 no . .
H20A H21A 2.8142 no . .
H20A H21B 2.2403 no . .
H20A H22B 3.3874 no . .
H20B H21A 2.2372 no . .
H20B H21B 2.6606 no . .
H20B H22A 3.5989 no . .
H21A H22A 2.1596 no . .
H21A H22B 2.6742 no . .
H21B H22A 2.7090 no . .
H21B H22B 2.1601 no . .
F1 H16B 2.9467 no . 2_665
F1 H17A 2.5172 no . 2_665
F1 H20A 2.9733 no . .
F1 H21B 3.4839 no . .
F2 H12 2.9659 no . 2_576
F2 H16A 2.7925 no . 1_455
F2 H17A 3.3059 no . 1_455
F2 H17B 2.7908 no . 1_455
F2 H19B 3.5672 no . 2_575
F2 H20B 3.0452 no . 2_575
F3 H17A 3.4008 no . 2_666
F3 H18A 3.1510 no . 2_666
F3 H18B 3.0147 no . 2_666
F3 H22A 2.9992 no . .
F3 H22B 3.1120 no . .
F4 H12 2.8540 no . 2_676
F4 H18A 3.2287 no . 1_565
F4 H18A 3.4155 no . 2_666
F4 H19A 2.6464 no . 2_675
F4 H19B 2.9335 no . 2_675
F4 H20B 3.0457 no . 2_675
F4 H22A 3.5048 no . .
F5 H20B 3.1657 no . 1_556
F5 H21A 3.0225 no . 2_576
F5 H21B 2.7345 no . 2_576
F5 H22A 3.0238 no . 2_576
F5 H22B 2.6268 no . 2_576
F6 H5 2.4731 no . 1_556
F6 H21A 2.7861 no . 2_576
F6 H22A 2.6646 no . 2_576
F6 H22B 3.5602 no . 2_576
O1 H5 3.1567 no . 2_565
O1 H22B 3.3875 no . .
O2 H12 2.6782 no . 2_576
O2 H17A 3.4567 no . 1_455
O3 H17A 3.1013 no . 2_666
O3 H22B 3.5376 no . .
O4 H5 2.6072 no . 1_556
O4 H12 3.2361 no . 2_576
O5 H5 3.2472 no . 2_565
O5 H12 3.3374 no . 1_545
O5 H19A 2.8957 no . 2_665
O6 H6 2.3822 no . 1_655
O6 H15A 3.5710 no . .
O6 H15B 2.8394 no . 2_665
O6 H16A 3.4180 no . .
O6 H16B 2.9800 no . 2_665
O6 H19B 2.9830 no . 2_675
C1 H12 3.5153 no . 2_576
C2 H21B 3.2976 no . .
C3 H3 3.3558 no . 2_565
C3 H16B 3.4593 no . 2_665
C3 H21B 2.8150 no . .
C3 H22B 3.5112 no . .
C4 H3 3.2450 no . 2_565
C4 H20A 3.5128 no . .
C4 H21A 3.3577 no . 2_575
C4 H21B 3.0942 no . .
C5 H3 3.3935 no . 2_565
C5 H15B 3.2479 no . 2_565
C5 H21A 2.8837 no . 2_575
C6 H15B 3.0962 no . 2_565
C6 H16A 2.9313 no . 1_455
C6 H19B 3.2470 no . 2_575
C6 H20B 3.1296 no . 2_575
C6 H21A 3.0139 no . 2_575
C7 H16A 2.9438 no . 1_455
C7 H20B 2.9886 no . 2_575
C7 H21A 3.5878 no . 2_575
C8 H5 3.4502 no . 1_556
C8 H17A 3.3891 no . 2_666
C9 H17A 3.4570 no . 2_666
C10 H17A 3.4831 no . 2_666
C10 H18A 3.1271 no . 2_666
C10 H22A 3.1940 no . .
C10 H22B 3.5876 no . .
C11 H18A 3.2363 no . 2_666
C11 H19A 3.5387 no . 2_675
C11 H22A 3.4818 no . .
C12 H20A 3.5619 no . 1_556
C12 H20B 3.1389 no . 1_556
C13 H20A 3.3351 no . 1_556
C13 H20B 3.0532 no . 1_556
C14 H5 3.4065 no . 1_556
C14 H20A 3.4411 no . 1_556
C14 H21A 3.5999 no . 2_576
C15 H5 3.5480 no . 2_565
C15 H16A 3.5031 no . 2_665
C15 H19A 3.2226 no . 2_665
C16 H3 3.4462 no . 2_665
C16 H15B 3.3183 no . 2_665
C16 H19A 3.5184 no . 2_665
C16 H20A 3.5372 no . 2_665
C17 H17B 3.1067 no . 2_666
C17 H18B 3.1944 no . 2_666
C18 H12 3.1616 no . 1_545
C18 H17B 3.1590 no . 2_666
C18 H19A 3.1068 no . 2_665
C18 H20A 3.5793 no . 2_665
C19 H6 3.0908 no . 1_655
C19 H6 3.5149 no . 2_575
C19 H15B 3.3473 no . 2_665
C19 H16B 3.2936 no . 2_665
C19 H18A 3.3031 no . 2_665
C19 H19B 3.1926 no . 2_675
C20 H16B 3.3428 no . 2_665
C20 H18A 3.4204 no . 2_665
C21 H21A 3.5046 no . 2_575
C21 H21B 3.4392 no . 2_575
C22 H6 3.5460 no . 1_655
C22 H15A 3.5147 no . .
C22 H19B 3.3848 no . 2_675
H3 C3 3.3558 no . 2_565
H3 C4 3.2450 no . 2_565
H3 C5 3.3935 no . 2_565
H3 C16 3.4462 no . 2_665
H3 H16A 3.3154 no . 2_665
H3 H16B 2.7234 no . 2_665
H3 H21B 2.8831 no . .
H3 H22B 3.0508 no . .
H5 F6 2.4731 no . 1_554
H5 O1 3.1567 no . 2_565
H5 O4 2.6072 no . 1_554
H5 O5 3.2472 no . 2_565
H5 C8 3.4502 no . 1_554
H5 C14 3.4065 no . 1_554
H5 C15 3.5480 no . 2_565
H5 H15B 3.0359 no . 2_565
H5 H19A 3.4994 no . 1_455
H5 H21A 3.0360 no . 2_575
H5 H22A 3.5155 no . 2_575
H6 O6 2.3822 no . 1_455
H6 C19 3.0908 no . 1_455
H6 C19 3.5149 no . 2_575
H6 C22 3.5460 no . 1_455
H6 H15B 2.7423 no . 2_565
H6 H16A 2.7730 no . 1_455
H6 H19A 3.1152 no . 1_455
H6 H19B 3.1708 no . 1_455
H6 H19B 2.6833 no . 2_575
H6 H20B 3.2313 no . 2_575
H6 H21A 3.2427 no . 2_575
H12 F2 2.9659 no . 2_576
H12 F4 2.8540 no . 2_676
H12 O2 2.6782 no . 2_576
H12 O4 3.2361 no . 2_576
H12 O5 3.3374 no . 1_565
H12 C1 3.5153 no . 2_576
H12 C18 3.1616 no . 1_565
H12 H18A 2.9115 no . 1_565
H12 H18B 2.8566 no . 1_565
H12 H20B 3.2018 no . 1_556
H15A O6 3.5710 no . .
H15A C22 3.5147 no . .
H15A H16A 3.5715 no . 2_665
H15A H16B 3.4087 no . 2_665
H15A H22B 2.7051 no . .
H15B O6 2.8394 no . 2_665
H15B C5 3.2479 no . 2_565
H15B C6 3.0962 no . 2_565
H15B C16 3.3183 no . 2_665
H15B C19 3.3473 no . 2_665
H15B H5 3.0359 no . 2_565
H15B H6 2.7423 no . 2_565
H15B H15B 3.4713 no . 2_665
H15B H16A 2.7059 no . 2_665
H15B H16B 3.2962 no . 2_665
H15B H19A 2.8763 no . 2_665
H16A F2 2.7925 no . 1_655
H16A O6 3.4180 no . .
H16A C6 2.9313 no . 1_655
H16A C7 2.9438 no . 1_655
H16A C15 3.5031 no . 2_665
H16A H3 3.3154 no . 2_665
H16A H6 2.7730 no . 1_655
H16A H15A 3.5715 no . 2_665
H16A H15B 2.7059 no . 2_665
H16B F1 2.9467 no . 2_665
H16B O6 2.9800 no . 2_665
H16B C3 3.4593 no . 2_665
H16B C19 3.2936 no . 2_665
H16B C20 3.3428 no . 2_665
H16B H3 2.7234 no . 2_665
H16B H15A 3.4087 no . 2_665
H16B H15B 3.2962 no . 2_665
H16B H19A 3.0515 no . 2_665
H16B H20A 2.7367 no . 2_665
H16B H22B 3.4725 no . 2_665
H17A F1 2.5172 no . 2_665
H17A F2 3.3059 no . 1_655
H17A F3 3.4008 no . 2_666
H17A O2 3.4567 no . 1_655
H17A O3 3.1013 no . 2_666
H17A C8 3.3891 no . 2_666
H17A C9 3.4570 no . 2_666
H17A C10 3.4831 no . 2_666
H17A H17B 3.0696 no . 2_666
H17A H18B 3.0615 no . 2_666
H17A H20A 3.4030 no . 2_665
H17B F2 2.7908 no . 1_655
H17B C17 3.1067 no . 2_666
H17B C18 3.1590 no . 2_666
H17B H17A 3.0696 no . 2_666
H17B H17B 2.7293 no . 2_666
H17B H18B 2.4705 no . 2_666
H18A F3 3.1510 no . 2_666
H18A F4 3.2287 no . 1_545
H18A F4 3.4155 no . 2_666
H18A C10 3.1271 no . 2_666
H18A C11 3.2363 no . 2_666
H18A C19 3.3031 no . 2_665
H18A C20 3.4204 no . 2_665
H18A H12 2.9115 no . 1_545
H18A H19A 2.5018 no . 2_665
H18A H20A 2.8085 no . 2_665
H18B F3 3.0147 no . 2_666
H18B C17 3.1944 no . 2_666
H18B H12 2.8566 no . 1_545
H18B H17A 3.0615 no . 2_666
H18B H17B 2.4705 no . 2_666
H19A F4 2.6464 no . 2_675
H19A O5 2.8957 no . 2_665
H19A C11 3.5387 no . 2_675
H19A C15 3.2226 no . 2_665
H19A C16 3.5184 no . 2_665
H19A C18 3.1068 no . 2_665
H19A H5 3.4994 no . 1_655
H19A H6 3.1152 no . 1_655
H19A H15B 2.8763 no . 2_665
H19A H16B 3.0515 no . 2_665
H19A H18A 2.5018 no . 2_665
H19A H22A 3.5653 no . 2_675
H19B F2 3.5672 no . 2_575
H19B F4 2.9335 no . 2_675
H19B O6 2.9830 no . 2_675
H19B C6 3.2470 no . 2_575
H19B C19 3.1926 no . 2_675
H19B C22 3.3848 no . 2_675
H19B H6 3.1708 no . 1_655
H19B H6 2.6833 no . 2_575
H19B H19B 2.5532 no . 2_675
H19B H22A 2.8424 no . 2_675
H20A F1 2.9733 no . .
H20A C4 3.5128 no . .
H20A C12 3.5619 no . 1_554
H20A C13 3.3351 no . 1_554
H20A C14 3.4411 no . 1_554
H20A C16 3.5372 no . 2_665
H20A C18 3.5793 no . 2_665
H20A H16B 2.7367 no . 2_665
H20A H17A 3.4030 no . 2_665
H20A H18A 2.8085 no . 2_665
H20B F2 3.0452 no . 2_575
H20B F4 3.0457 no . 2_675
H20B F5 3.1657 no . 1_554
H20B C6 3.1296 no . 2_575
H20B C7 2.9886 no . 2_575
H20B C12 3.1389 no . 1_554
H20B C13 3.0532 no . 1_554
H20B H6 3.2313 no . 2_575
H20B H12 3.2018 no . 1_554
H20B H21B 3.4988 no . 2_575
H21A F5 3.0225 no . 2_576
H21A F6 2.7861 no . 2_576
H21A C4 3.3577 no . 2_575
H21A C5 2.8837 no . 2_575
H21A C6 3.0139 no . 2_575
H21A C7 3.5878 no . 2_575
H21A C14 3.5999 no . 2_576
H21A C21 3.5046 no . 2_575
H21A H5 3.0360 no . 2_575
H21A H6 3.2427 no . 2_575
H21A H21A 3.3833 no . 2_575
H21A H21B 2.8988 no . 2_575
H21B F1 3.4839 no . .
H21B F5 2.7345 no . 2_576
H21B C2 3.2976 no . .
H21B C3 2.8150 no . .
H21B C4 3.0942 no . .
H21B C21 3.4392 no . 2_575
H21B H3 2.8831 no . .
H21B H20B 3.4988 no . 2_575
H21B H21A 2.8988 no . 2_575
H21B H21B 3.2461 no . 2_575
H22A F3 2.9992 no . .
H22A F4 3.5048 no . .
H22A F5 3.0238 no . 2_576
H22A F6 2.6646 no . 2_576
H22A C10 3.1940 no . .
H22A C11 3.4818 no . .
H22A H5 3.5155 no . 2_575
H22A H19A 3.5653 no . 2_675
H22A H19B 2.8424 no . 2_675
H22B F3 3.1120 no . .
H22B F5 2.6268 no . 2_576
H22B F6 3.5602 no . 2_576
H22B O1 3.3875 no . .
H22B O3 3.5376 no . .
H22B C3 3.5112 no . .
H22B C10 3.5876 no . .
H22B H3 3.0508 no . .
H22B H15A 2.7051 no . .
H22B H16B 3.4725 no . 2_665

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

#==============================================================================
# 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_070705
_database_code_depnum_ccdc_archive 'CCDC 1041320'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 Cl8 O10 Ru2'
_chemical_formula_moiety         'C36 H28 Cl8 O10 Ru2'
_chemical_formula_weight         1106.38
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   20.670(4)
_cell_length_b                   20.241(4)
_cell_length_c                   9.547(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.726(3)
_cell_angle_gamma                90.0000
_cell_volume                     3980.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13279
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192.00
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  0.763

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            26645
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             6932
_reflns_number_gt                6319
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1241
_refine_ls_number_restraints     73
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6919
_refine_ls_number_parameters     532
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0711P)²+14.6102P] 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         1.550
_refine_diff_density_min         -1.510
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, 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 0.006452(16) 0.516677(14) 0.88851(3) 0.01632(12) Uani 1.0 4 d . . .
Ru2 Ru 0.520130(15) 0.487325(15) 0.61108(3) 0.01711(12) Uani 1.0 4 d . . .
Cl1 Cl 0.00881(6) 0.28333(6) 0.81136(12) 0.0336(3) Uani 1.0 4 d . . .
Cl2 Cl 0.21559(6) 0.40116(7) 1.08241(15) 0.0449(4) Uani 1.0 4 d . . .
Cl3 Cl 0.19299(7) 0.52869(7) 1.35081(15) 0.0479(4) Uani 1.0 4 d . . .
Cl4 Cl 0.11914(7) 0.70964(6) 0.93920(15) 0.0447(4) Uani 1.0 4 d . . .
Cl5 Cl 0.29934(7) 0.38497(6) 0.54786(17) 0.0509(4) Uani 1.0 4 d . . .
Cl6 Cl 0.34431(7) 0.63460(7) 0.7168(3) 0.0710(6) Uani 1.0 4 d . . .
Cl7 Cl 0.36115(9) 0.32655(9) 0.2491(2) 0.0652(5) Uani 1.0 4 d . . .
Cl8 Cl 0.57757(9) 0.26933(8) 0.5946(3) 0.0737(6) Uani 1.0 4 d . . .
O1 O 0.06655(14) 0.43717(14) 0.8643(3) 0.0205(6) Uani 1.0 4 d . . .
O2 O 0.05341(14) 0.40237(14) 1.0831(3) 0.0226(7) Uani 1.0 4 d . . .
O3 O 0.08602(14) 0.57250(14) 0.9624(3) 0.0223(6) Uani 1.0 4 d . . .
O4 O 0.07124(14) 0.54232(14) 1.1829(3) 0.0221(6) Uani 1.0 4 d . . .
O5 O 0.01072(15) 0.55350(14) 0.6603(3) 0.0244(7) Uani 1.0 4 d . . .
O6 O 0.42828(14) 0.49248(14) 0.6786(3) 0.0212(6) Uani 1.0 4 d . . .
O7 O 0.38785(14) 0.51853(15) 0.4600(3) 0.0239(7) Uani 1.0 4 d . . .
O8 O 0.50416(15) 0.38889(14) 0.5686(4) 0.0257(7) Uani 1.0 4 d . . .
O9 O 0.46765(14) 0.41276(14) 0.3467(3) 0.0226(6) Uani 1.0 4 d . . .
O10 O 0.56433(17) 0.45808(17) 0.8365(4) 0.0353(8) Uani 1.0 4 d . . .
C1 C 0.0757(2) 0.39669(19) 0.9655(4) 0.0196(9) Uani 1.0 4 d . . .
C2 C 0.1172(2) 0.3381(2) 0.9365(4) 0.0223(9) Uani 1.0 4 d . . .
C3 C 0.0922(3) 0.2856(3) 0.8565(5) 0.0276(10) Uani 1.0 4 d . . .
C4 C 0.1304(3) 0.2346(3) 0.8137(5) 0.0358(12) Uani 1.0 4 d . . .
C5 C 0.1966(3) 0.2363(3) 0.8549(6) 0.0465(15) Uani 1.0 4 d . . .
C6 C 0.2233(3) 0.2869(3) 0.9386(6) 0.0433(13) Uani 1.0 4 d . . .
C7 C 0.1833(3) 0.3371(3) 0.9784(5) 0.0314(10) Uani 1.0 4 d . . .
C8 C 0.0999(2) 0.5748(2) 1.0941(5) 0.0205(9) Uani 1.0 4 d . . .
C9 C 0.1536(2) 0.6201(2) 1.1494(5) 0.0225(9) Uani 1.0 4 d . . .
C10 C 0.1953(3) 0.6043(3) 1.2682(5) 0.0313(10) Uani 1.0 4 d . . .
C11 C 0.2435(3) 0.6469(3) 1.3223(6) 0.0406(12) Uani 1.0 4 d . . .
C12 C 0.2517(3) 0.7072(3) 1.2583(6) 0.0416(13) Uani 1.0 4 d . . .
C13 C 0.2131(3) 0.7242(3) 1.1408(6) 0.0384(12) Uani 1.0 4 d . . .
C14 C 0.1650(3) 0.6814(3) 1.0856(5) 0.0292(10) Uani 1.0 4 d . . .
C15 C -0.0517(3) 0.5636(3) 0.5782(5) 0.0265(10) Uani 1.0 4 d . . .
C16 C -0.0405(3) 0.6174(3) 0.4724(5) 0.0323(11) Uani 1.0 4 d . . .
C17 C 0.0323(3) 0.6301(3) 0.4880(5) 0.0359(11) Uani 1.0 4 d . . .
C18 C 0.0502(3) 0.6106(3) 0.6392(5) 0.0334(11) Uani 1.0 4 d . . .
C19 C 0.3824(2) 0.5069(2) 0.5879(5) 0.0210(9) Uani 1.0 4 d . . .
C20 C 0.3158(2) 0.5098(3) 0.6398(5) 0.0239(9) Uani 1.0 4 d . . .
C21 C 0.2751(3) 0.4553(3) 0.6319(6) 0.0323(11) Uani 1.0 4 d . . .
C22 C 0.2153(3) 0.4564(4) 0.6903(7) 0.0462(15) Uani 1.0 4 d . . .
C23 C 0.1962(3) 0.5124(4) 0.7545(7) 0.0529(17) Uani 1.0 4 d . . .
C24 C 0.2344(3) 0.5681(4) 0.7610(7) 0.0540(16) Uani 1.0 4 d . . .
C25 C 0.2945(3) 0.5654(3) 0.7058(6) 0.0383(12) Uani 1.0 4 d . . .
C26 C 0.48163(19) 0.3726(2) 0.4462(5) 0.0226(9) Uani 1.0 4 d . . .
C27 C 0.4696(3) 0.3005(3) 0.4187(5) 0.0267(10) Uani 1.0 4 d . . .
C28 C 0.4184(3) 0.2774(3) 0.3275(6) 0.0439(13) Uani 1.0 4 d . . .
C29 C 0.4086(4) 0.2091(4) 0.3054(7) 0.063(2) Uani 1.0 4 d . . .
C30 C 0.4485(4) 0.1644(3) 0.3692(8) 0.0608(19) Uani 1.0 4 d . . .
C31 C 0.4974(4) 0.1843(3) 0.4586(8) 0.0607(18) Uani 1.0 4 d . . .
C32 C 0.5087(3) 0.2511(3) 0.4834(7) 0.0425(13) Uani 1.0 4 d . . .
C33 C 0.6225(3) 0.4186(4) 0.8419(7) 0.0503(14) Uani 1.0 4 d . . .
C34 C 0.6728(5) 0.4781(5) 0.8785(10) 0.047(2) Uani 0.6500 4 d . . .
C35 C 0.6378(5) 0.5279(5) 0.9637(12) 0.051(3) Uani 0.6500 4 d . . .
C36 C 0.5664(6) 0.5084(5) 0.9506(9) 0.043(2) Uani 0.6500 4 d . . .
C37 C 0.6642(10) 0.4158(12) 0.9521(17) 0.065(6) Uani 0.3500 4 d . . .
C38 C 0.6424(11) 0.4851(11) 1.020(3) 0.061(5) Uani 0.3500 4 d . . .
C39 C 0.6021(11) 0.5155(9) 0.905(3) 0.048(5) Uani 0.3500 4 d . . .
H4 H 0.1121 0.1994 0.7579 0.0430 Uiso 1.0 4 calc R . .
H5 H 0.2239 0.2022 0.8251 0.0557 Uiso 1.0 4 calc R . .
H6 H 0.2683 0.2871 0.9682 0.0520 Uiso 1.0 4 calc R . .
H11 H 0.2708 0.6347 1.4030 0.0487 Uiso 1.0 4 calc R . .
H12 H 0.2842 0.7369 1.2960 0.0500 Uiso 1.0 4 calc R . .
H13 H 0.2192 0.7656 1.0967 0.0461 Uiso 1.0 4 calc R . .
H15A H -0.0853 0.5773 0.6402 0.0318 Uiso 1.0 4 calc R . .
H15B H -0.0660 0.5223 0.5295 0.0318 Uiso 1.0 4 calc R . .
H16A H -0.0648 0.6579 0.4932 0.0387 Uiso 1.0 4 calc R . .
H16B H -0.0546 0.6026 0.3758 0.0387 Uiso 1.0 4 calc R . .
H17A H 0.0553 0.6024 0.4224 0.0430 Uiso 1.0 4 calc R . .
H17B H 0.0423 0.6771 0.4717 0.0430 Uiso 1.0 4 calc R . .
H18A H 0.0969 0.5996 0.6544 0.0401 Uiso 1.0 4 calc R . .
H18B H 0.0402 0.6467 0.7040 0.0401 Uiso 1.0 4 calc R . .
H22 H 0.1882 0.4184 0.6853 0.0554 Uiso 1.0 4 calc R . .
H23 H 0.1559 0.5130 0.7954 0.0635 Uiso 1.0 4 calc R . .
H24 H 0.2200 0.6076 0.8024 0.0648 Uiso 1.0 4 calc R . .
H29 H 0.3729 0.1945 0.2441 0.0751 Uiso 1.0 4 calc R . .
H30 H 0.4420 0.1187 0.3508 0.0729 Uiso 1.0 4 calc R . .
H31 H 0.5249 0.1524 0.5061 0.0729 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_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 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2699(6) yes . 3_567
Ru1 O1 2.058(3) yes . .
Ru1 O2 2.084(3) yes . 3_567
Ru1 O3 2.071(3) yes . .
Ru1 O4 2.071(3) yes . 3_567
Ru1 O5 2.311(3) yes . .
Ru2 Ru2 2.2723(6) yes . 3_666
Ru2 O6 2.057(3) yes . .
Ru2 O7 2.075(3) yes . 3_666
Ru2 O8 2.055(3) yes . .
Ru2 O9 2.074(3) yes . 3_666
Ru2 O10 2.344(4) yes . .
Cl1 C3 1.743(5) yes . .
Cl2 C7 1.733(5) yes . .
Cl3 C10 1.725(5) yes . .
Cl4 C14 1.720(5) yes . .
Cl5 C21 1.729(6) yes . .
Cl6 C25 1.738(6) yes . .
Cl7 C28 1.675(6) yes . .
Cl8 C32 1.744(6) yes . .
O1 C1 1.269(5) yes . .
O2 C1 1.254(5) yes . .
O3 C8 1.268(5) yes . .
O4 C8 1.259(5) yes . .
O5 C15 1.467(6) yes . .
O5 C18 1.437(6) yes . .
O6 C19 1.264(5) yes . .
O7 C19 1.258(6) yes . .
O8 C26 1.266(6) yes . .
O9 C26 1.266(5) yes . .
O10 C33 1.441(7) yes . .
O10 C36 1.489(10) yes . .
O10 C39 1.52(2) yes . .
C1 C2 1.502(6) yes . .
C2 C3 1.384(6) yes . .
C2 C7 1.391(7) yes . .
C3 C4 1.383(7) yes . .
C4 C5 1.392(9) yes . .
C5 C6 1.385(8) yes . .
C6 C7 1.384(8) yes . .
C8 C9 1.501(6) yes . .
C9 C10 1.404(6) yes . .
C9 C14 1.411(7) yes . .
C10 C11 1.384(8) yes . .
C11 C12 1.382(8) yes . .
C12 C13 1.366(8) yes . .
C13 C14 1.390(7) yes . .
C15 C16 1.515(7) yes . .
C16 C17 1.523(8) yes . .
C17 C18 1.512(7) yes . .
C19 C20 1.504(7) yes . .
C20 C21 1.384(7) yes . .
C20 C25 1.379(7) yes . .
C21 C22 1.397(8) yes . .
C22 C23 1.362(10) yes . .
C23 C24 1.374(10) yes . .
C24 C25 1.389(8) yes . .
C26 C27 1.499(7) yes . .
C27 C28 1.393(7) yes . .
C27 C32 1.399(7) yes . .
C28 C29 1.412(10) yes . .
C29 C30 1.336(10) yes . .
C30 C31 1.330(11) yes . .
C31 C32 1.388(8) yes . .
C33 C34 1.612(12) yes . .
C33 C37 1.305(18) yes . .
C34 C35 1.516(15) yes . .
C34 C37 1.46(3) yes . .
C34 C38 1.54(3) yes . .
C34 C39 1.68(3) yes . .
C35 C36 1.523(16) yes . .
C35 C38 1.02(3) yes . .
C35 C39 0.93(3) yes . .
C36 C38 1.72(3) yes . .
C36 C39 0.90(3) yes . .
C37 C38 1.62(3) yes . .
C38 C39 1.46(3) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.51(8) yes 3_567 . .
Ru1 Ru1 O2 89.72(8) yes 3_567 . 3_567
Ru1 Ru1 O3 89.68(8) yes 3_567 . .
Ru1 Ru1 O4 89.40(8) yes 3_567 . 3_567
Ru1 Ru1 O5 175.24(8) yes 3_567 . .
O1 Ru1 O2 178.86(11) yes . . 3_567
O1 Ru1 O3 89.72(12) yes . . .
O1 Ru1 O4 88.33(12) yes . . 3_567
O1 Ru1 O5 94.36(11) yes . . .
O2 Ru1 O3 89.44(12) yes 3_567 . .
O2 Ru1 O4 92.50(12) yes 3_567 . 3_567
O2 Ru1 O5 86.45(11) yes 3_567 . .
O3 Ru1 O4 177.86(11) yes . . 3_567
O3 Ru1 O5 93.09(11) yes . . .
O4 Ru1 O5 87.95(11) yes 3_567 . .
Ru2 Ru2 O6 90.26(9) yes 3_666 . .
Ru2 Ru2 O7 89.02(9) yes 3_666 . 3_666
Ru2 Ru2 O8 89.67(9) yes 3_666 . .
Ru2 Ru2 O9 89.47(8) yes 3_666 . 3_666
Ru2 Ru2 O10 177.74(9) yes 3_666 . .
O6 Ru2 O7 179.10(12) yes . . 3_666
O6 Ru2 O8 88.49(12) yes . . .
O6 Ru2 O9 89.44(12) yes . . 3_666
O6 Ru2 O10 91.43(12) yes . . .
O7 Ru2 O8 90.96(13) yes 3_666 . .
O7 Ru2 O9 91.09(12) yes 3_666 . 3_666
O7 Ru2 O10 89.27(12) yes 3_666 . .
O8 Ru2 O9 177.76(12) yes . . 3_666
O8 Ru2 O10 88.88(12) yes . . .
O9 Ru2 O10 92.04(12) yes 3_666 . .
Ru1 O1 C1 118.2(3) yes . . .
Ru1 O2 C1 117.0(3) yes 3_567 . .
Ru1 O3 C8 117.8(3) yes . . .
Ru1 O4 C8 118.3(3) yes 3_567 . .
Ru1 O5 C15 116.7(3) yes . . .
Ru1 O5 C18 117.2(3) yes . . .
C15 O5 C18 107.3(4) yes . . .
Ru2 O6 C19 117.1(3) yes . . .
Ru2 O7 C19 117.6(3) yes 3_666 . .
Ru2 O8 C26 118.4(3) yes . . .
Ru2 O9 C26 117.6(3) yes 3_666 . .
Ru2 O10 C33 115.7(3) yes . . .
Ru2 O10 C36 119.0(4) yes . . .
Ru2 O10 C39 110.4(8) yes . . .
C33 O10 C36 112.3(6) yes . . .
C33 O10 C39 90.7(9) yes . . .
C36 O10 C39 34.8(10) yes . . .
O1 C1 O2 125.4(4) yes . . .
O1 C1 C2 114.9(4) yes . . .
O2 C1 C2 119.7(4) yes . . .
C1 C2 C3 121.0(4) yes . . .
C1 C2 C7 121.4(4) yes . . .
C3 C2 C7 117.4(5) yes . . .
Cl1 C3 C2 118.3(4) yes . . .
Cl1 C3 C4 119.0(4) yes . . .
C2 C3 C4 122.7(5) yes . . .
C3 C4 C5 118.0(5) yes . . .
C4 C5 C6 121.1(6) yes . . .
C5 C6 C7 118.9(5) yes . . .
Cl2 C7 C2 118.4(4) yes . . .
Cl2 C7 C6 119.8(4) yes . . .
C2 C7 C6 121.8(5) yes . . .
O3 C8 O4 124.7(4) yes . . .
O3 C8 C9 118.1(4) yes . . .
O4 C8 C9 117.2(4) yes . . .
C8 C9 C10 122.1(4) yes . . .
C8 C9 C14 122.0(4) yes . . .
C10 C9 C14 115.8(4) yes . . .
Cl3 C10 C9 122.2(4) yes . . .
Cl3 C10 C11 115.3(4) yes . . .
C9 C10 C11 122.3(5) yes . . .
C10 C11 C12 119.7(5) yes . . .
C11 C12 C13 120.1(5) yes . . .
C12 C13 C14 120.4(5) yes . . .
Cl4 C14 C9 122.9(4) yes . . .
Cl4 C14 C13 115.5(4) yes . . .
C9 C14 C13 121.6(5) yes . . .
O5 C15 C16 106.3(4) yes . . .
C15 C16 C17 105.0(4) yes . . .
C16 C17 C18 102.2(4) yes . . .
O5 C18 C17 104.3(4) yes . . .
O6 C19 O7 125.9(4) yes . . .
O6 C19 C20 116.0(4) yes . . .
O7 C19 C20 118.1(4) yes . . .
C19 C20 C21 121.4(4) yes . . .
C19 C20 C25 121.2(4) yes . . .
C21 C20 C25 117.3(5) yes . . .
Cl5 C21 C20 118.9(4) yes . . .
Cl5 C21 C22 119.8(4) yes . . .
C20 C21 C22 121.3(5) yes . . .
C21 C22 C23 119.4(6) yes . . .
C22 C23 C24 121.1(6) yes . . .
C23 C24 C25 118.6(6) yes . . .
Cl6 C25 C20 118.4(4) yes . . .
Cl6 C25 C24 119.3(5) yes . . .
C20 C25 C24 122.3(5) yes . . .
O8 C26 O9 124.7(4) yes . . .
O8 C26 C27 117.3(4) yes . . .
O9 C26 C27 118.0(4) yes . . .
C26 C27 C28 122.9(5) yes . . .
C26 C27 C32 122.5(4) yes . . .
C28 C27 C32 114.6(5) yes . . .
Cl7 C28 C27 123.5(5) yes . . .
Cl7 C28 C29 115.3(5) yes . . .
C27 C28 C29 121.0(6) yes . . .
C28 C29 C30 121.2(7) yes . . .
C29 C30 C31 119.7(7) yes . . .
C30 C31 C32 120.8(6) yes . . .
Cl8 C32 C27 122.1(4) yes . . .
Cl8 C32 C31 115.3(5) yes . . .
C27 C32 C31 122.6(6) yes . . .
O10 C33 C34 96.6(5) yes . . .
O10 C33 C37 123.1(11) yes . . .
C34 C33 C37 59.1(11) yes . . .
C33 C34 C35 106.6(7) yes . . .
C33 C34 C37 49.9(8) yes . . .
C33 C34 C38 87.4(10) yes . . .
C33 C34 C39 79.3(8) yes . . .
C35 C34 C37 103.5(11) yes . . .
C35 C34 C38 38.9(10) yes . . .
C35 C34 C39 33.1(8) yes . . .
C37 C34 C38 65.4(12) yes . . .
C37 C34 C39 100.0(12) yes . . .
C38 C34 C39 53.5(11) yes . . .
C34 C35 C36 106.6(8) yes . . .
C34 C35 C38 71.9(14) yes . . .
C34 C35 C39 83.5(15) yes . . .
C36 C35 C38 82.5(14) yes . . .
C36 C35 C39 32.8(15) yes . . .
C38 C35 C39 97.1(19) yes . . .
O10 C36 C35 102.0(8) yes . . .
O10 C36 C38 93.7(10) yes . . .
O10 C36 C39 74.3(14) yes . . .
C35 C36 C38 36.0(9) yes . . .
C35 C36 C39 34.0(14) yes . . .
C38 C36 C39 58.1(16) yes . . .
C33 C37 C34 71.0(11) yes . . .
C33 C37 C38 95.5(15) yes . . .
C34 C37 C38 59.6(12) yes . . .
C34 C38 C35 69.2(14) yes . . .
C34 C38 C36 96.6(12) yes . . .
C34 C38 C37 55.0(11) yes . . .
C34 C38 C39 68.3(13) yes . . .
C35 C38 C36 61.5(13) yes . . .
C35 C38 C37 123(2) yes . . .
C35 C38 C39 39.0(12) yes . . .
C36 C38 C37 111.0(14) yes . . .
C36 C38 C39 31.5(11) yes . . .
C37 C38 C39 103.0(16) yes . . .
O10 C39 C34 90.8(11) yes . . .
O10 C39 C35 145.6(19) yes . . .
O10 C39 C36 70.9(14) yes . . .
O10 C39 C38 104.0(14) yes . . .
C34 C39 C35 63.4(14) yes . . .
C34 C39 C36 139.2(19) yes . . .
C34 C39 C38 58.2(12) yes . . .
C35 C39 C36 113(3) yes . . .
C35 C39 C38 43.9(14) yes . . .
C36 C39 C38 90.4(19) yes . . .
C3 C4 H4 120.985 no . . .
C5 C4 H4 120.980 no . . .
C4 C5 H5 119.434 no . . .
C6 C5 H5 119.424 no . . .
C5 C6 H6 120.576 no . . .
C7 C6 H6 120.569 no . . .
C10 C11 H11 120.131 no . . .
C12 C11 H11 120.147 no . . .
C11 C12 H12 119.962 no . . .
C13 C12 H12 119.943 no . . .
C12 C13 H13 119.816 no . . .
C14 C13 H13 119.826 no . . .
O5 C15 H15A 110.461 no . . .
O5 C15 H15B 110.461 no . . .
C16 C15 H15A 110.474 no . . .
C16 C15 H15B 110.463 no . . .
H15A C15 H15B 108.646 no . . .
C15 C16 H16A 110.742 no . . .
C15 C16 H16B 110.750 no . . .
C17 C16 H16A 110.734 no . . .
C17 C16 H16B 110.742 no . . .
H16A C16 H16B 108.829 no . . .
C16 C17 H17A 111.346 no . . .
C16 C17 H17B 111.331 no . . .
C18 C17 H17A 111.343 no . . .
C18 C17 H17B 111.337 no . . .
H17A C17 H17B 109.213 no . . .
O5 C18 H18A 110.887 no . . .
O5 C18 H18B 110.890 no . . .
C17 C18 H18A 110.892 no . . .
C17 C18 H18B 110.888 no . . .
H18A C18 H18B 108.926 no . . .
C21 C22 H22 120.314 no . . .
C23 C22 H22 120.304 no . . .
C22 C23 H23 119.454 no . . .
C24 C23 H23 119.449 no . . .
C23 C24 H24 120.716 no . . .
C25 C24 H24 120.724 no . . .
C28 C29 H29 119.404 no . . .
C30 C29 H29 119.382 no . . .
C29 C30 H30 120.143 no . . .
C31 C30 H30 120.130 no . . .
C30 C31 H31 119.592 no . . .
C32 C31 H31 119.589 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 O1 3.358(4) no . .
Cl1 C1 3.002(4) no . .
Cl2 O2 3.353(4) no . .
Cl2 C1 3.013(5) no . .
Cl3 O4 2.883(3) no . .
Cl3 C8 3.131(5) no . .
Cl3 C15 3.579(5) no . 3_567
Cl4 O3 2.872(4) no . .
Cl4 C8 3.145(5) no . .
Cl5 Cl7 3.430(3) no . .
Cl5 O6 3.585(4) no . .
Cl5 O7 3.408(4) no . .
Cl5 C19 3.014(5) no . .
Cl6 O6 3.395(4) no . .
Cl6 O7 3.565(4) no . .
Cl6 C19 2.996(5) no . .
Cl7 O9 2.902(4) no . .
Cl7 C26 3.137(5) no . .
Cl7 C35 3.580(11) no . 3_666
Cl8 O8 2.856(4) no . .
Cl8 C26 3.138(5) no . .
O1 C3 3.115(6) no . .
O1 C7 3.268(6) no . .
O1 C8 3.578(5) no . .
O1 C8 3.504(6) no . 3_567
O2 C3 3.346(6) no . .
O2 C7 3.224(6) no . .
O2 C8 3.498(5) no . 3_567
O2 C15 3.309(5) no . 3_567
O2 C18 3.552(6) no . 3_567
O3 C1 3.565(5) no . .
O3 C1 3.524(6) no . 3_567
O3 C10 3.599(6) no . .
O3 C14 2.931(6) no . .
O3 C18 3.207(6) no . .
O4 C1 3.472(5) no . 3_567
O4 C10 2.910(6) no . .
O4 C14 3.584(6) no . .
O4 C15 3.180(6) no . 3_567
O6 C21 3.249(6) no . .
O6 C25 3.164(6) no . .
O6 C26 3.526(6) no . .
O6 C26 3.565(6) no . 3_666
O7 C21 3.224(6) no . .
O7 C25 3.298(7) no . .
O7 C26 3.541(6) no . .
O7 C26 3.541(5) no . 3_666
O7 C33 3.142(7) no . 3_666
O7 C34 3.369(9) no . 3_666
O7 C39 3.57(2) no . 3_666
O8 C19 3.485(6) no . .
O8 C19 3.571(6) no . 3_666
O8 C28 3.586(7) no . .
O8 C32 2.909(6) no . .
O8 C33 3.478(7) no . .
O9 C19 3.565(6) no . .
O9 C19 3.509(5) no . 3_666
O9 C28 2.923(7) no . .
O9 C32 3.599(6) no . .
O9 C36 3.281(10) no . 3_666
O9 C39 3.06(2) no . 3_666
C2 C5 2.785(8) no . .
C3 C6 2.758(8) no . .
C4 C7 2.773(7) no . .
C9 C12 2.820(7) no . .
C10 C13 2.753(8) no . .
C11 C14 2.761(7) no . .
C20 C23 2.784(8) no . .
C21 C24 2.757(9) no . .
C22 C25 2.743(8) no . .
C27 C30 2.823(8) no . .
C28 C31 2.729(9) no . .
C29 C32 2.705(9) no . .
Cl1 C16 3.479(5) no . 3_566
Cl1 C17 3.401(5) no . 3_566
Cl2 C34 3.360(10) no . 3_667
Cl2 C35 3.414(11) no . 3_667
Cl3 C21 3.396(5) no . 1_556
Cl3 C22 3.551(7) no . 1_556
Cl6 Cl8 3.579(3) no . 2_656
Cl6 C37 3.340(17) no . 3_667
Cl6 C38 3.49(3) no . 3_667
Cl8 Cl6 3.579(3) no . 2_646
O1 C16 3.399(6) no . 3_566
O1 C23 3.327(7) no . .
O3 C23 3.370(7) no . .
O4 C17 3.559(6) no . 1_556
O5 C15 3.441(6) no . 3_566
O6 C36 3.533(9) no . 3_667
O6 C38 3.37(3) no . 3_667
O8 C30 3.357(8) no . 4_555
O10 C30 3.479(9) no . 4_555
O10 C31 3.442(8) no . 4_555
O10 C36 3.578(12) no . 3_667
C10 C34 3.579(11) no . 3_667
C11 C33 3.551(9) no . 3_667
C11 C37 3.60(2) no . 3_667
C15 O5 3.441(6) no . 3_566
C16 Cl1 3.479(5) no . 3_566
C16 O1 3.399(6) no . 3_566
C17 Cl1 3.401(5) no . 3_566
C17 O4 3.559(6) no . 1_554
C20 C38 3.30(2) no . 3_667
C21 Cl3 3.396(5) no . 1_554
C22 Cl3 3.551(7) no . 1_554
C23 O1 3.327(7) no . .
C23 O3 3.370(7) no . .
C24 C37 3.326(18) no . 3_667
C24 C38 3.34(2) no . 3_667
C25 C37 3.330(17) no . 3_667
C25 C38 3.01(2) no . 3_667
C30 O8 3.357(8) no . 4_554
C30 O10 3.479(9) no . 4_554
C31 O10 3.442(8) no . 4_554
C31 C33 3.569(10) no . 4_554
C33 C11 3.551(9) no . 3_667
C33 C31 3.569(10) no . 4_555
C34 Cl2 3.360(10) no . 3_667
C34 C10 3.579(11) no . 3_667
C35 Cl2 3.414(11) no . 3_667
C36 O6 3.533(9) no . 3_667
C36 O10 3.578(12) no . 3_667
C36 C36 2.996(17) no . 3_667
C37 Cl6 3.340(17) no . 3_667
C37 C11 3.60(2) no . 3_667
C37 C24 3.326(18) no . 3_667
C37 C25 3.330(17) no . 3_667
C38 Cl6 3.49(3) no . 3_667
C38 O6 3.37(3) no . 3_667
C38 C20 3.30(2) no . 3_667
C38 C24 3.34(2) no . 3_667
C38 C25 3.01(2) no . 3_667
Ru1 H15A 3.1598 no . .
Ru1 H18A 3.4630 no . .
Ru1 H18B 3.2740 no . .
Cl1 H4 2.8082 no . .
Cl2 H6 2.8123 no . .
Cl3 H11 2.7026 no . .
Cl3 H15A 3.0974 no . 3_567
Cl3 H15B 3.1229 no . 3_567
Cl4 H13 2.7028 no . .
Cl4 H18A 3.5160 no . .
Cl4 H18B 2.9536 no . .
Cl5 H22 2.8200 no . .
Cl6 H24 2.8129 no . .
Cl7 H29 2.6842 no . .
Cl8 H31 2.7102 no . .
O2 H15A 2.7006 no . 3_567
O2 H18B 3.0841 no . 3_567
O3 H18A 3.0171 no . .
O3 H18B 2.9751 no . .
O4 H15A 2.9527 no . 3_567
O4 H15B 3.0508 no . 3_567
O5 H16A 3.0063 no . .
O5 H16B 3.0956 no . .
O5 H17A 2.7073 no . .
O5 H17B 3.1822 no . .
C2 H4 3.2830 no . .
C2 H6 3.2799 no . .
C3 H5 3.2382 no . .
C4 H6 3.2763 no . .
C6 H4 3.2779 no . .
C7 H5 3.2415 no . .
C9 H11 3.2942 no . .
C9 H13 3.2979 no . .
C10 H12 3.2504 no . .
C11 H13 3.2380 no . .
C13 H11 3.2376 no . .
C14 H12 3.2487 no . .
C15 H17A 2.8731 no . .
C15 H17B 3.2270 no . .
C15 H18A 3.1811 no . .
C15 H18B 2.7393 no . .
C16 H18A 3.2255 no . .
C16 H18B 2.7237 no . .
C17 H15A 3.1224 no . .
C17 H15B 3.0300 no . .
C18 H15A 2.8813 no . .
C18 H15B 3.1051 no . .
C18 H16A 2.8217 no . .
C18 H16B 3.1843 no . .
C20 H22 3.2779 no . .
C20 H24 3.2785 no . .
C21 H23 3.2405 no . .
C22 H24 3.2400 no . .
C24 H22 3.2394 no . .
C25 H23 3.2348 no . .
C27 H29 3.2904 no . .
C27 H31 3.2913 no . .
C28 H30 3.2547 no . .
C29 H31 3.1634 no . .
C31 H29 3.1611 no . .
C32 H30 3.2244 no . .
H4 H5 2.3478 no . .
H5 H6 2.3352 no . .
H11 H12 2.3334 no . .
H12 H13 2.3121 no . .
H15A H16A 2.2153 no . .
H15A H16B 2.7018 no . .
H15A H18B 2.9696 no . .
H15B H16A 2.7668 no . .
H15B H16B 2.2148 no . .
H15B H17A 3.2216 no . .
H16A H17A 2.8560 no . .
H16A H17B 2.2737 no . .
H16A H18B 2.8450 no . .
H16B H17A 2.2779 no . .
H16B H17B 2.6124 no . .
H17A H18A 2.3094 no . .
H17A H18B 2.8746 no . .
H17B H18A 2.5410 no . .
H17B H18B 2.3053 no . .
H22 H23 2.3085 no . .
H23 H24 2.3265 no . .
H29 H30 2.2798 no . .
H30 H31 2.2763 no . .
Ru1 H23 3.2847 no . .
Cl1 H16A 3.3033 no . 2_546
Cl1 H16A 3.4300 no . 3_566
Cl1 H16B 3.1149 no . 3_566
Cl1 H17A 3.4063 no . 3_566
Cl1 H17B 3.2227 no . 2_546
Cl1 H17B 2.9306 no . 3_566
Cl1 H18B 2.9451 no . 2_546
Cl2 H4 3.4807 no . 4_555
Cl2 H5 3.1157 no . 4_555
Cl3 H17A 3.3340 no . 1_556
Cl4 H17B 2.8200 no . 4_565
Cl4 H24 3.2823 no . .
Cl5 H5 3.0855 no . 4_554
Cl5 H29 2.8178 no . 4_555
Cl6 H11 3.2459 no . 1_554
Cl6 H12 3.0063 no . 4_564
Cl6 H13 3.4059 no . 4_564
Cl7 H5 3.0415 no . 4_554
Cl7 H6 3.2659 no . 1_554
Cl8 H12 2.9623 no . 3_667
O1 H16B 2.4229 no . 3_566
O1 H22 3.1776 no . .
O1 H23 2.5290 no . .
O2 H4 2.8570 no . 4_555
O3 H23 2.5412 no . .
O3 H24 3.3474 no . .
O4 H16B 3.5262 no . 1_556
O4 H17A 2.6341 no . 1_556
O5 H15B 2.6993 no . 3_566
O5 H16B 3.3126 no . 3_566
O5 H17A 3.5014 no . 3_566
O5 H23 3.2714 no . .
O6 H30 2.7872 no . 4_555
O7 H11 3.3855 no . 1_554
O8 H30 3.0826 no . 4_555
O10 H30 2.9800 no . 4_555
O10 H31 2.9166 no . 4_555
C1 H4 3.4338 no . 4_555
C1 H16B 3.2525 no . 3_566
C1 H23 3.3712 no . .
C2 H4 3.1709 no . 4_555
C2 H16B 3.3729 no . 3_566
C2 H22 3.3360 no . .
C3 H16A 3.0328 no . 2_546
C3 H16A 3.5303 no . 3_566
C3 H16B 3.2190 no . 3_566
C4 H15A 3.3557 no . 2_546
C4 H16A 2.8386 no . 2_546
C5 H16A 3.5626 no . 2_546
C7 H4 3.2371 no . 4_555
C7 H5 3.4397 no . 4_555
C7 H22 3.2559 no . .
C8 H17A 3.3857 no . 1_556
C8 H23 3.4033 no . .
C9 H17A 3.4540 no . 1_556
C10 H17A 3.3534 no . 1_556
C11 H13 3.2360 no . 4_565
C12 H13 3.3990 no . 4_565
C14 H24 3.3684 no . .
C15 H4 3.4469 no . 2_556
C15 H15B 3.2263 no . 3_566
C15 H17A 3.3598 no . 3_566
C16 H4 3.4924 no . 2_556
C16 H15B 3.5846 no . 3_566
C16 H22 3.3691 no . 3_566
C17 H15B 3.1688 no . 3_566
C18 H15B 3.1653 no . 3_566
C18 H23 3.2196 no . .
C20 H11 3.4674 no . 1_554
C22 H16B 3.5373 no . 3_566
C23 H18A 2.8145 no . .
C24 H18A 3.0076 no . .
C25 H11 3.2144 no . 1_554
C29 H6 3.4006 no . 4_554
C33 H11 3.5142 no . 3_667
C33 H31 3.0182 no . 4_555
C35 H30 3.1176 no . 2_656
C36 H30 2.9431 no . 2_656
C36 H31 3.5163 no . 2_656
C36 H31 3.4195 no . 4_555
C37 H24 3.2442 no . 3_667
C37 H31 3.2715 no . 4_555
C38 H30 3.4979 no . 2_656
C39 H30 3.3141 no . 2_656
H4 Cl2 3.4807 no . 4_554
H4 O2 2.8570 no . 4_554
H4 C1 3.4338 no . 4_554
H4 C2 3.1709 no . 4_554
H4 C7 3.2371 no . 4_554
H4 C15 3.4469 no . 2_546
H4 C16 3.4924 no . 2_546
H4 H15A 2.7280 no . 2_546
H4 H16A 2.7725 no . 2_546
H4 H18B 3.3720 no . 2_546
H5 Cl2 3.1157 no . 4_554
H5 Cl5 3.0855 no . 4_555
H5 Cl7 3.0415 no . 4_555
H5 C7 3.4397 no . 4_554
H6 Cl7 3.2659 no . 1_556
H6 C29 3.4006 no . 4_555
H6 H29 3.1853 no . 4_555
H11 Cl6 3.2459 no . 1_556
H11 O7 3.3855 no . 1_556
H11 C20 3.4674 no . 1_556
H11 C25 3.2144 no . 1_556
H11 C33 3.5142 no . 3_667
H11 H13 2.9929 no . 4_565
H12 Cl6 3.0063 no . 4_565
H12 Cl8 2.9623 no . 3_667
H12 H13 3.2695 no . 4_565
H12 H24 3.4202 no . 4_565
H13 Cl6 3.4059 no . 4_565
H13 C11 3.2360 no . 4_564
H13 C12 3.3990 no . 4_564
H13 H11 2.9929 no . 4_564
H13 H12 3.2695 no . 4_564
H13 H24 3.2317 no . 4_565
H15A C4 3.3557 no . 2_556
H15A H4 2.7280 no . 2_556
H15B O5 2.6993 no . 3_566
H15B C15 3.2263 no . 3_566
H15B C16 3.5846 no . 3_566
H15B C17 3.1688 no . 3_566
H15B C18 3.1653 no . 3_566
H15B H15B 2.9722 no . 3_566
H15B H17A 2.5708 no . 3_566
H15B H18A 3.0641 no . 3_566
H15B H22 3.3420 no . 3_566
H15B H23 3.5542 no . 3_566
H16A Cl1 3.3033 no . 2_556
H16A Cl1 3.4300 no . 3_566
H16A C3 3.0328 no . 2_556
H16A C3 3.5303 no . 3_566
H16A C4 2.8386 no . 2_556
H16A C5 3.5626 no . 2_556
H16A H4 2.7725 no . 2_556
H16A H22 3.3286 no . 3_566
H16B Cl1 3.1149 no . 3_566
H16B O1 2.4229 no . 3_566
H16B O4 3.5262 no . 1_554
H16B O5 3.3126 no . 3_566
H16B C1 3.2525 no . 3_566
H16B C2 3.3729 no . 3_566
H16B C3 3.2190 no . 3_566
H16B C22 3.5373 no . 3_566
H16B H22 2.8076 no . 3_566
H16B H23 3.4584 no . 3_566
H17A Cl1 3.4063 no . 3_566
H17A Cl3 3.3340 no . 1_554
H17A O4 2.6341 no . 1_554
H17A O5 3.5014 no . 3_566
H17A C8 3.3857 no . 1_554
H17A C9 3.4540 no . 1_554
H17A C10 3.3534 no . 1_554
H17A C15 3.3598 no . 3_566
H17A H15B 2.5708 no . 3_566
H17B Cl1 3.2227 no . 2_556
H17B Cl1 2.9306 no . 3_566
H17B Cl4 2.8200 no . 4_564
H18A C23 2.8145 no . .
H18A C24 3.0076 no . .
H18A H15B 3.0641 no . 3_566
H18A H23 2.4704 no . .
H18A H24 2.8121 no . .
H18B Cl1 2.9451 no . 2_556
H18B H4 3.3720 no . 2_556
H22 O1 3.1776 no . .
H22 C2 3.3360 no . .
H22 C7 3.2559 no . .
H22 C16 3.3691 no . 3_566
H22 H15B 3.3420 no . 3_566
H22 H16A 3.3286 no . 3_566
H22 H16B 2.8076 no . 3_566
H23 Ru1 3.2847 no . .
H23 O1 2.5290 no . .
H23 O3 2.5412 no . .
H23 O5 3.2714 no . .
H23 C1 3.3712 no . .
H23 C8 3.4033 no . .
H23 C18 3.2196 no . .
H23 H15B 3.5542 no . 3_566
H23 H16B 3.4584 no . 3_566
H23 H18A 2.4704 no . .
H24 Cl4 3.2823 no . .
H24 O3 3.3474 no . .
H24 C14 3.3684 no . .
H24 C37 3.2442 no . 3_667
H24 H12 3.4202 no . 4_564
H24 H13 3.2317 no . 4_564
H24 H18A 2.8121 no . .
H29 Cl5 2.8178 no . 4_554
H29 H6 3.1853 no . 4_554
H30 O6 2.7872 no . 4_554
H30 O8 3.0826 no . 4_554
H30 O10 2.9800 no . 4_554
H30 C35 3.1176 no . 2_646
H30 C36 2.9431 no . 2_646
H30 C38 3.4979 no . 2_646
H30 C39 3.3141 no . 2_646
H31 O10 2.9166 no . 4_554
H31 C33 3.0182 no . 4_554
H31 C36 3.5163 no . 2_646
H31 C36 3.4195 no . 4_554
H31 C37 3.2715 no . 4_554

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

#==============================================================================
# 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_Ru2-345Cl3
_database_code_depnum_ccdc_archive 'CCDC 1041321'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H24 Cl12 O10 Ru2'
_chemical_formula_moiety         'C36 H24 Cl12 O10 Ru2'
_chemical_formula_weight         1244.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.771(5)
_cell_length_b                   11.887(7)
_cell_length_c                   12.322(7)
_cell_angle_alpha                80.866(12)
_cell_angle_beta                 87.016(15)
_cell_angle_gamma                89.751(16)
_cell_volume                     1122.2(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3003
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.00
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.986

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

_diffrn_ambient_temperature      93
_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            7642
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3872
_reflns_number_gt                3333
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1455
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3871
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0658P)²+6.5843P] 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         1.120
_refine_diff_density_min         -1.430
_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
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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 1.11061(6) 0.43823(4) 0.49262(4) 0.01722(17) Uani 1.0 2 d . . .
Cl1 Cl 0.2230(3) 0.16743(15) 0.78774(16) 0.0383(5) Uani 1.0 2 d . . .
Cl2 Cl 0.4123(3) -0.05679(15) 0.88198(16) 0.0410(5) Uani 1.0 2 d . . .
Cl3 Cl 0.8125(3) -0.07553(17) 0.8323(3) 0.0651(8) Uani 1.0 2 d . . .
Cl4 Cl 0.6349(2) 0.65719(13) -0.05490(13) 0.0283(4) Uani 1.0 2 d . . .
Cl5 Cl 0.7195(2) 0.43466(14) -0.15689(12) 0.0278(4) Uani 1.0 2 d . . .
Cl6 Cl 0.9088(3) 0.23262(13) -0.01647(13) 0.0284(4) Uani 1.0 2 d . . .
O1 O 0.9592(5) 0.3061(4) 0.5732(4) 0.0204(9) Uani 1.0 2 d . . .
O2 O 0.7383(5) 0.4268(4) 0.5883(3) 0.0186(9) Uani 1.0 2 d . . .
O3 O 1.0249(5) 0.4091(4) 0.3438(4) 0.0195(9) Uani 1.0 2 d . . .
O4 O 0.8105(5) 0.5355(4) 0.3564(3) 0.0192(9) Uani 1.0 2 d . . .
O5 O 1.3345(5) 0.3124(4) 0.4676(4) 0.0195(9) Uani 1.0 2 d . . .
C1 C 0.8075(8) 0.3293(5) 0.6052(5) 0.0199(13) Uani 1.0 2 d . . .
C2 C 0.7053(8) 0.2339(5) 0.6715(5) 0.0193(13) Uani 1.0 2 d . . .
C3 C 0.5306(8) 0.2441(5) 0.6977(5) 0.0224(13) Uani 1.0 2 d . . .
C4 C 0.4417(8) 0.1543(6) 0.7607(6) 0.0257(14) Uani 1.0 2 d . . .
C5 C 0.5270(10) 0.0543(6) 0.8032(6) 0.0305(16) Uani 1.0 2 d . . .
C6 C 0.7035(9) 0.0452(6) 0.7782(7) 0.0330(16) Uani 1.0 2 d . . .
C7 C 0.7907(9) 0.1332(6) 0.7125(6) 0.0320(16) Uani 1.0 2 d . . .
C8 C 0.8971(8) 0.4677(5) 0.3058(5) 0.0209(13) Uani 1.0 2 d . . .
C9 C 0.8500(8) 0.4582(5) 0.1923(5) 0.0195(13) Uani 1.0 2 d . . .
C10 C 0.7638(8) 0.5468(6) 0.1307(5) 0.0216(13) Uani 1.0 2 d . . .
C11 C 0.7292(8) 0.5404(5) 0.0224(5) 0.0216(13) Uani 1.0 2 d . . .
C12 C 0.7702(8) 0.4445(6) -0.0244(5) 0.0219(13) Uani 1.0 2 d . . .
C13 C 0.8545(8) 0.3543(5) 0.0391(5) 0.0234(14) Uani 1.0 2 d . . .
C14 C 0.8968(8) 0.3609(5) 0.1452(5) 0.0227(13) Uani 1.0 2 d . . .
C15 C 1.2923(10) 0.1976(6) 0.4571(7) 0.0373(17) Uani 1.0 2 d . . .
C16 C 1.4633(12) 0.1462(7) 0.4276(8) 0.052(3) Uani 1.0 2 d . . .
C17 C 1.5716(10) 0.2448(7) 0.3673(7) 0.0373(17) Uani 1.0 2 d . . .
C18 C 1.4660(9) 0.3499(6) 0.3831(6) 0.0309(16) Uani 1.0 2 d . . .
H3 H 0.4722 0.3128 0.6722 0.0269 Uiso 1.0 2 calc R . .
H7 H 0.9102 0.1257 0.6947 0.0384 Uiso 1.0 2 calc R . .
H10 H 0.7285 0.6115 0.1624 0.0259 Uiso 1.0 2 calc R . .
H14 H 0.9572 0.3004 0.1865 0.0273 Uiso 1.0 2 calc R . .
H15A H 1.2105 0.1960 0.3984 0.0447 Uiso 1.0 2 calc R . .
H15B H 1.2408 0.1561 0.5272 0.0447 Uiso 1.0 2 calc R . .
H16A H 1.4472 0.0880 0.3797 0.0621 Uiso 1.0 2 calc R . .
H16B H 1.5190 0.1100 0.4947 0.0621 Uiso 1.0 2 calc R . .
H17A H 1.5893 0.2389 0.2882 0.0447 Uiso 1.0 2 calc R . .
H17B H 1.6853 0.2469 0.3996 0.0447 Uiso 1.0 2 calc R . .
H18A H 1.5400 0.4087 0.4058 0.0371 Uiso 1.0 2 calc R . .
H18B H 1.4132 0.3826 0.3137 0.0371 Uiso 1.0 2 calc R . .



#==============================================================================
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2749(12) yes . 2_766
Ru1 O1 2.058(4) yes . .
Ru1 O2 2.082(4) yes . 2_766
Ru1 O3 2.063(5) yes . .
Ru1 O4 2.058(5) yes . 2_766
Ru1 O5 2.330(5) yes . .
Cl1 C4 1.726(7) yes . .
Cl2 C5 1.731(7) yes . .
Cl3 C6 1.722(7) yes . .
Cl4 C11 1.737(6) yes . .
Cl5 C12 1.722(7) yes . .
Cl6 C13 1.737(7) yes . .
O1 C1 1.267(7) yes . .
O2 C1 1.267(8) yes . .
O3 C8 1.277(7) yes . .
O4 C8 1.266(8) yes . .
O5 C15 1.432(9) yes . .
O5 C18 1.440(8) yes . .
C1 C2 1.493(8) yes . .
C2 C3 1.388(9) yes . .
C2 C7 1.401(9) yes . .
C3 C4 1.381(9) yes . .
C4 C5 1.399(9) yes . .
C5 C6 1.397(10) yes . .
C6 C7 1.375(10) yes . .
C8 C9 1.485(9) yes . .
C9 C10 1.388(8) yes . .
C9 C14 1.412(9) yes . .
C10 C11 1.389(9) yes . .
C11 C12 1.385(10) yes . .
C12 C13 1.403(9) yes . .
C13 C14 1.380(9) yes . .
C15 C16 1.512(12) yes . .
C16 C17 1.517(11) yes . .
C17 C18 1.525(11) yes . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 90.16(13) yes 2_766 . .
Ru1 Ru1 O2 89.19(12) yes 2_766 . 2_766
Ru1 Ru1 O3 89.73(12) yes 2_766 . .
Ru1 Ru1 O4 89.68(12) yes 2_766 . 2_766
Ru1 Ru1 O5 176.96(11) yes 2_766 . .
O1 Ru1 O2 179.34(16) yes . . 2_766
O1 Ru1 O3 90.08(16) yes . . .
O1 Ru1 O4 88.22(16) yes . . 2_766
O1 Ru1 O5 90.69(16) yes . . .
O2 Ru1 O3 90.07(16) yes 2_766 . .
O2 Ru1 O4 91.62(16) yes 2_766 . 2_766
O2 Ru1 O5 89.96(15) yes 2_766 . .
O3 Ru1 O4 178.20(15) yes . . 2_766
O3 Ru1 O5 87.35(16) yes . . .
O4 Ru1 O5 93.26(16) yes 2_766 . .
Ru1 O1 C1 117.7(4) yes . . .
Ru1 O2 C1 117.5(4) yes 2_766 . .
Ru1 O3 C8 117.4(4) yes . . .
Ru1 O4 C8 118.0(4) yes 2_766 . .
Ru1 O5 C15 118.5(4) yes . . .
Ru1 O5 C18 117.4(4) yes . . .
C15 O5 C18 106.5(5) yes . . .
O1 C1 O2 125.4(5) yes . . .
O1 C1 C2 116.7(5) yes . . .
O2 C1 C2 117.9(5) yes . . .
C1 C2 C3 122.0(6) yes . . .
C1 C2 C7 118.7(6) yes . . .
C3 C2 C7 119.3(6) yes . . .
C2 C3 C4 120.0(6) yes . . .
Cl1 C4 C3 119.0(5) yes . . .
Cl1 C4 C5 120.2(5) yes . . .
C3 C4 C5 120.8(6) yes . . .
Cl2 C5 C4 119.8(6) yes . . .
Cl2 C5 C6 121.2(5) yes . . .
C4 C5 C6 119.0(6) yes . . .
Cl3 C6 C5 119.8(5) yes . . .
Cl3 C6 C7 120.0(6) yes . . .
C5 C6 C7 120.1(6) yes . . .
C2 C7 C6 120.8(7) yes . . .
O3 C8 O4 124.9(6) yes . . .
O3 C8 C9 117.4(6) yes . . .
O4 C8 C9 117.6(5) yes . . .
C8 C9 C10 120.0(6) yes . . .
C8 C9 C14 120.4(5) yes . . .
C10 C9 C14 119.6(6) yes . . .
C9 C10 C11 119.7(6) yes . . .
Cl4 C11 C10 118.3(5) yes . . .
Cl4 C11 C12 120.2(5) yes . . .
C10 C11 C12 121.5(6) yes . . .
Cl5 C12 C11 121.4(5) yes . . .
Cl5 C12 C13 120.2(5) yes . . .
C11 C12 C13 118.4(6) yes . . .
Cl6 C13 C12 119.9(5) yes . . .
Cl6 C13 C14 119.1(5) yes . . .
C12 C13 C14 121.0(6) yes . . .
C9 C14 C13 119.7(6) yes . . .
O5 C15 C16 104.1(6) yes . . .
C15 C16 C17 105.5(7) yes . . .
C16 C17 C18 104.0(6) yes . . .
O5 C18 C17 106.4(5) yes . . .
C2 C3 H3 119.997 no . . .
C4 C3 H3 119.996 no . . .
C2 C7 H7 119.618 no . . .
C6 C7 H7 119.615 no . . .
C9 C10 H10 120.140 no . . .
C11 C10 H10 120.137 no . . .
C9 C14 H14 120.167 no . . .
C13 C14 H14 120.175 no . . .
O5 C15 H15A 110.934 no . . .
O5 C15 H15B 110.943 no . . .
C16 C15 H15A 110.934 no . . .
C16 C15 H15B 110.930 no . . .
H15A C15 H15B 108.950 no . . .
C15 C16 H16A 110.641 no . . .
C15 C16 H16B 110.637 no . . .
C17 C16 H16A 110.630 no . . .
C17 C16 H16B 110.636 no . . .
H16A C16 H16B 108.760 no . . .
C16 C17 H17A 110.963 no . . .
C16 C17 H17B 110.962 no . . .
C18 C17 H17A 110.962 no . . .
C18 C17 H17B 110.956 no . . .
H17A C17 H17B 108.971 no . . .
O5 C18 H18A 110.456 no . . .
O5 C18 H18B 110.458 no . . .
C17 C18 H18A 110.461 no . . .
C17 C18 H18B 110.465 no . . .
H18A C18 H18B 108.641 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 Cl2 3.127(3) no . .
Cl2 Cl3 3.152(4) no . .
Cl4 Cl5 3.156(3) no . .
Cl5 Cl6 3.137(3) no . .
O1 C7 2.749(8) no . .
O1 C8 3.595(7) no . .
O1 C8 3.489(8) no . 2_766
O1 C15 3.252(9) no . .
O2 C3 2.831(7) no . .
O2 C8 3.591(8) no . .
O2 C8 3.498(8) no . 2_766
O2 C18 3.146(8) no . 2_766
O3 C1 3.551(7) no . .
O3 C1 3.536(8) no . 2_766
O3 C10 3.585(8) no . .
O3 C14 2.830(8) no . .
O3 C15 3.425(8) no . .
O3 C18 3.539(8) no . .
O4 C1 3.471(8) no . 2_766
O4 C10 2.806(8) no . .
C2 C5 2.793(9) no . .
C3 C6 2.783(9) no . .
C4 C7 2.765(10) no . .
C9 C12 2.802(9) no . .
C10 C13 2.780(10) no . .
C11 C14 2.774(9) no . .
Cl1 Cl6 3.514(3) no . 1_456
Cl1 C7 3.573(8) no . 1_455
Cl2 Cl6 3.443(3) no . 2_656
Cl3 Cl4 3.517(3) no . 1_546
Cl3 Cl6 3.530(4) no . 2_756
Cl4 Cl3 3.517(3) no . 1_564
Cl4 C12 3.415(7) no . 2_665
Cl5 O2 3.152(5) no . 1_554
Cl5 O3 3.301(5) no . 2_765
Cl5 C1 3.403(7) no . 1_554
Cl5 C2 3.437(7) no . 1_554
Cl5 C3 3.477(7) no . 1_554
Cl5 C8 3.518(6) no . 2_765
Cl5 C9 3.565(7) no . 2_765
Cl6 Cl1 3.514(3) no . 1_654
Cl6 Cl2 3.443(3) no . 2_656
Cl6 Cl3 3.530(4) no . 2_756
O2 Cl5 3.152(5) no . 1_556
O3 Cl5 3.301(5) no . 2_765
O4 C18 3.446(8) no . 1_455
O5 C3 3.275(8) no . 1_655
C1 Cl5 3.403(7) no . 1_556
C2 Cl5 3.437(7) no . 1_556
C3 Cl5 3.477(7) no . 1_556
C3 O5 3.275(8) no . 1_455
C7 Cl1 3.573(8) no . 1_655
C8 Cl5 3.518(6) no . 2_765
C9 Cl5 3.565(7) no . 2_765
C11 C13 3.476(9) no . 2_765
C11 C14 3.567(9) no . 2_765
C12 Cl4 3.415(7) no . 2_665
C12 C14 3.580(9) no . 2_765
C13 C11 3.476(9) no . 2_765
C14 C11 3.567(9) no . 2_765
C14 C12 3.580(9) no . 2_765
C18 O4 3.446(8) no . 1_655
Ru1 H15A 3.3449 no . .
Ru1 H15B 3.4656 no . .
Ru1 H18A 3.4837 no . .
Ru1 H18B 3.2770 no . .
Cl1 H3 2.7792 no . .
Cl3 H7 2.7868 no . .
Cl4 H10 2.7808 no . .
Cl6 H14 2.7895 no . .
O1 H7 2.4321 no . .
O1 H15A 3.2549 no . .
O1 H15B 2.9056 no . .
O2 H3 2.5573 no . .
O2 H18A 2.9152 no . 2_766
O2 H18B 2.9459 no . 2_766
O3 H14 2.5720 no . .
O3 H15A 2.9119 no . .
O3 H18B 3.0422 no . .
O4 H10 2.5307 no . .
O5 H16A 3.1394 no . .
O5 H16B 2.7787 no . .
O5 H17A 3.1162 no . .
O5 H17B 2.9483 no . .
C1 H3 2.6906 no . .
C1 H7 2.6333 no . .
C3 H7 3.2633 no . .
C5 H3 3.2730 no . .
C5 H7 3.2583 no . .
C7 H3 3.2673 no . .
C8 H10 2.6496 no . .
C8 H14 2.6813 no . .
C10 H14 3.2777 no . .
C12 H10 3.2729 no . .
C12 H14 3.2791 no . .
C14 H10 3.2809 no . .
C15 H17A 3.0136 no . .
C15 H17B 3.1356 no . .
C15 H18A 3.1317 no . .
C15 H18B 2.7299 no . .
C16 H18A 3.1458 no . .
C16 H18B 2.9688 no . .
C17 H15A 2.8619 no . .
C17 H15B 3.2310 no . .
C18 H15A 2.6846 no . .
C18 H15B 3.1519 no . .
C18 H16A 3.1238 no . .
C18 H16B 2.9996 no . .
H3 H18A 3.3003 no . 2_766
H7 H15B 3.1951 no . .
H14 H15A 3.4235 no . .
H15A H16A 2.2620 no . .
H15A H16B 2.8447 no . .
H15A H17A 3.1852 no . .
H15A H18B 2.7599 no . .
H15B H16A 2.5863 no . .
H15B H16B 2.2598 no . .
H16A H17A 2.2250 no . .
H16A H17B 2.6973 no . .
H16A H18B 3.4790 no . .
H16B H17A 2.7829 no . .
H16B H17B 2.2243 no . .
H16B H18A 3.5472 no . .
H17A H18A 2.6799 no . .
H17A H18B 2.2342 no . .
H17B H18A 2.2358 no . .
H17B H18B 2.8028 no . .
Cl1 H7 2.8194 no . 1_455
Cl1 H10 2.8231 no . 2_666
Cl1 H15B 3.2301 no . 1_455
Cl2 H16A 3.4253 no . 2_756
Cl2 H17A 3.2451 no . 2_756
Cl3 H14 3.2418 no . 2_756
Cl3 H15A 3.3926 no . 2_756
Cl3 H16A 3.4042 no . 2_756
Cl4 H14 3.4853 no . 2_765
Cl4 H17A 3.4932 no . 2_765
Cl4 H18B 3.3368 no . 2_765
Cl5 H3 3.4115 no . 1_554
Cl5 H10 3.5325 no . 2_665
Cl5 H18B 2.8930 no . 2_765
O1 H17B 3.2502 no . 1_455
O2 H17B 3.4401 no . 1_455
O2 H18A 2.8272 no . 1_455
O3 H17B 3.2537 no . 1_455
O4 H3 2.8363 no . 2_666
O4 H17B 3.5206 no . 1_455
O4 H18A 2.5819 no . 1_455
O5 H3 2.7902 no . 1_655
C1 H17B 3.0537 no . 1_455
C1 H18A 3.3206 no . 1_455
C2 H16B 3.2204 no . 1_455
C2 H17B 3.3407 no . 1_455
C3 H10 3.2438 no . 2_666
C3 H15B 3.4331 no . 1_455
C3 H16B 3.1767 no . 1_455
C4 H10 3.3279 no . 2_666
C4 H15B 3.3415 no . 1_455
C4 H16B 3.4237 no . 1_455
C5 H16A 3.0227 no . 2_756
C6 H16A 2.9825 no . 2_756
C7 H16A 3.5821 no . 2_756
C7 H16B 3.5443 no . 1_455
C8 H17B 3.1320 no . 1_455
C8 H18A 3.0164 no . 1_455
C9 H17A 3.3343 no . 1_455
C9 H17B 3.4816 no . 1_455
C9 H18A 3.4544 no . 1_455
C10 H3 3.5835 no . 2_666
C14 H17A 3.1147 no . 1_455
C14 H17B 3.5349 no . 1_455
C15 H3 3.5225 no . 1_655
C16 H16A 3.4541 no . 2_856
C16 H16B 3.0484 no . 2_856
C18 H3 3.5232 no . 1_655
H3 Cl5 3.4115 no . 1_556
H3 O4 2.8363 no . 2_666
H3 O5 2.7902 no . 1_455
H3 C10 3.5835 no . 2_666
H3 C15 3.5225 no . 1_455
H3 C18 3.5232 no . 1_455
H3 H10 2.7625 no . 2_666
H3 H15B 3.3639 no . 1_455
H3 H16B 3.5090 no . 1_455
H3 H18A 3.3149 no . 1_455
H7 Cl1 2.8194 no . 1_655
H10 Cl1 2.8231 no . 2_666
H10 Cl5 3.5325 no . 2_665
H10 C3 3.2438 no . 2_666
H10 C4 3.3279 no . 2_666
H10 H3 2.7625 no . 2_666
H14 Cl3 3.2418 no . 2_756
H14 Cl4 3.4853 no . 2_765
H14 H17A 3.1039 no . 1_455
H14 H17B 3.2660 no . 1_455
H15A Cl3 3.3926 no . 2_756
H15B Cl1 3.2301 no . 1_655
H15B C3 3.4331 no . 1_655
H15B C4 3.3415 no . 1_655
H15B H3 3.3639 no . 1_655
H16A Cl2 3.4253 no . 2_756
H16A Cl3 3.4042 no . 2_756
H16A C5 3.0227 no . 2_756
H16A C6 2.9825 no . 2_756
H16A C7 3.5821 no . 2_756
H16A C16 3.4541 no . 2_856
H16A H16A 3.4804 no . 2_856
H16A H16B 2.6238 no . 2_856
H16B C2 3.2204 no . 1_655
H16B C3 3.1767 no . 1_655
H16B C4 3.4237 no . 1_655
H16B C7 3.5443 no . 1_655
H16B C16 3.0484 no . 2_856
H16B H3 3.5090 no . 1_655
H16B H16A 2.6238 no . 2_856
H16B H16B 2.6148 no . 2_856
H17A Cl2 3.2451 no . 2_756
H17A Cl4 3.4932 no . 2_765
H17A C9 3.3343 no . 1_655
H17A C14 3.1147 no . 1_655
H17A H14 3.1039 no . 1_655
H17B O1 3.2502 no . 1_655
H17B O2 3.4401 no . 1_655
H17B O3 3.2537 no . 1_655
H17B O4 3.5206 no . 1_655
H17B C1 3.0537 no . 1_655
H17B C2 3.3407 no . 1_655
H17B C8 3.1320 no . 1_655
H17B C9 3.4816 no . 1_655
H17B C14 3.5349 no . 1_655
H17B H14 3.2660 no . 1_655
H18A O2 2.8272 no . 1_655
H18A O4 2.5819 no . 1_655
H18A C1 3.3206 no . 1_655
H18A C8 3.0164 no . 1_655
H18A C9 3.4544 no . 1_655
H18A H3 3.3149 no . 1_655
H18A H18A 3.4533 no . 2_866
H18B Cl4 3.3368 no . 2_765
H18B Cl5 2.8930 no . 2_765

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

#==============================================================================
# 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_Ru2-34Cl2
_database_code_depnum_ccdc_archive 'CCDC 1041322'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 Cl8 O10 Ru2'
_chemical_formula_moiety         'C36 H28 Cl8 O10 Ru2'
_chemical_formula_weight         1106.38
_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_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.7894(9)
_cell_length_b                   11.6023(9)
_cell_length_c                   19.987(2)
_cell_angle_alpha                75.265(4)
_cell_angle_beta                 84.039(5)
_cell_angle_gamma                69.065(4)
_cell_volume                     2050.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6251
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.99
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096.00
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# 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            14159
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.107
_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 0.000
_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       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7077
_reflns_number_gt                6074
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2491
_refine_ls_wR_factor_gt          0.2379
_refine_ls_number_restraints     426
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7077
_refine_ls_number_parameters     505
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1406P)²+28.7093P] 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         5.48
_refine_diff_density_min         -1.96
_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)
;
Cl Cl 0.1484 0.1585
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.45498(7) 0.48892(6) 0.45224(3) 0.0158(2) Uani 1 2 d . . .
Ru2 Ru 0.06353(9) 0.05180(7) 1.02060(4) 0.0302(3) Uani 1 2 d . . .
Cl1 Cl 0.0244(3) 0.3700(3) 0.81640(12) 0.0376(6) Uani 1 2 d . . .
Cl2 Cl -0.1786(3) 0.2747(3) 0.74904(13) 0.0423(7) Uani 1 2 d . . .
Cl3 Cl 1.0147(4) -0.1466(3) 0.68380(16) 0.0506(7) Uani 1 2 d . . .
Cl4 Cl 1.0354(3) -0.2920(2) 0.56857(15) 0.0395(6) Uani 1 2 d . . .
Cl5 Cl 0.7125(4) -0.4658(4) 1.1503(2) 0.0737(10) Uani 1 2 d . . .
Cl6 Cl 0.6937(4) -0.7149(4) 1.1219(2) 0.0721(11) Uani 1 2 d . . .
Cl7 Cl 0.5353(3) 0.1812(3) 0.72707(13) 0.0399(6) Uani 1 2 d . . .
Cl8 Cl 0.4425(3) 0.0971(3) 0.60547(12) 0.0369(6) Uani 1 2 d . . .
O1 O 0.2891(6) 0.4456(5) 0.5132(3) 0.0192(9) Uani 1 2 d . . .
O2 O 0.3769(6) 0.4671(5) 0.6071(3) 0.0178(9) Uani 1 2 d . . .
O3 O 0.5814(6) 0.3010(5) 0.4745(3) 0.0216(10) Uani 1 2 d . . .
O4 O 0.6712(6) 0.3203(5) 0.5683(3) 0.0221(10) Uani 1 2 d . . .
O5 O 0.3722(8) 0.4407(7) 0.3616(3) 0.0342(11) Uani 1 2 d . . .
O6 O 0.2177(8) -0.1210(7) 1.0585(4) 0.0375(12) Uani 1 2 d . . .
O7 O 0.0938(8) -0.2206(7) 1.0200(4) 0.0370(12) Uani 1 2 d . . .
O8 O 0.1796(7) 0.0656(6) 0.9289(3) 0.0312(11) Uani 1 2 d . . .
O9 O 0.0559(7) -0.0324(6) 0.8896(3) 0.0300(11) Uani 1 2 d . . .
O10 O 0.1854(12) 0.1478(10) 1.0684(6) 0.0681(18) Uani 1 2 d . . .
C1 C 0.2875(9) 0.4424(8) 0.5776(4) 0.0185(9) Uani 1 2 d . . .
C2 C 0.1681(9) 0.4054(8) 0.6199(4) 0.0201(9) Uani 1 2 d . . .
C3 C 0.1532(9) 0.4050(8) 0.6901(4) 0.0216(10) Uani 1 2 d . . .
C4 C 0.0433(9) 0.3690(8) 0.7293(4) 0.0234(11) Uani 1 2 d . . .
C5 C -0.0498(9) 0.3297(8) 0.7001(5) 0.0248(11) Uani 1 2 d . . .
C6 C -0.0372(9) 0.3338(8) 0.6296(5) 0.0239(11) Uani 1 2 d . . .
C7 C 0.0690(9) 0.3720(8) 0.5905(4) 0.0219(10) Uani 1 2 d . . .
C8 C 0.6624(9) 0.2575(8) 0.5265(5) 0.0226(9) Uani 1 2 d . . .
C9 C 0.7537(10) 0.1198(8) 0.5394(5) 0.0266(10) Uani 1 2 d . . .
C10 C 0.8316(10) 0.0592(9) 0.5990(5) 0.0286(11) Uani 1 2 d . . .
C11 C 0.9173(10) -0.0714(9) 0.6083(5) 0.0301(11) Uani 1 2 d . . .
C12 C 0.9220(10) -0.1318(9) 0.5578(5) 0.0300(12) Uani 1 2 d . . .
C13 C 0.8437(10) -0.0749(9) 0.4992(5) 0.0299(12) Uani 1 2 d . . .
C14 C 0.7578(10) 0.0518(8) 0.4897(5) 0.0285(11) Uani 1 2 d . . .
C15 C 0.2989(12) 0.3473(11) 0.3805(5) 0.0372(13) Uani 1 2 d . . .
C16 C 0.3133(13) 0.2891(12) 0.3212(6) 0.0416(13) Uani 1 2 d . . .
C17 C 0.4095(13) 0.3446(12) 0.2689(6) 0.0430(13) Uani 1 2 d . . .
C18 C 0.4707(12) 0.4111(11) 0.3052(5) 0.0386(13) Uani 1 2 d . . .
C19 C 0.2021(12) -0.2200(10) 1.0485(6) 0.0399(11) Uani 1 2 d . . .
C20 C 0.3216(13) -0.3436(11) 1.0710(6) 0.0473(12) Uani 1 2 d . . .
C21 C 0.4443(14) -0.3463(12) 1.0998(6) 0.0514(14) Uani 1 2 d . . .
C22 C 0.5602(14) -0.4662(13) 1.1165(7) 0.0551(13) Uani 1 2 d . . .
C23 C 0.5455(14) -0.5686(12) 1.1032(7) 0.0536(14) Uani 1 2 d . . .
C24 C 0.4270(14) -0.5703(12) 1.0757(6) 0.0532(14) Uani 1 2 d . . .
C25 C 0.3120(14) -0.4543(12) 1.0601(6) 0.0506(14) Uani 1 2 d . . .
C26 C 0.1506(10) 0.0236(9) 0.8830(5) 0.0300(10) Uani 1 2 d . . .
C27 C 0.2249(10) 0.0404(9) 0.8149(5) 0.0290(10) Uani 1 2 d . . .
C28 C 0.3337(10) 0.0940(9) 0.8041(5) 0.0290(11) Uani 1 2 d . . .
C29 C 0.4026(10) 0.1115(9) 0.7402(5) 0.0281(11) Uani 1 2 d . . .
C30 C 0.3612(10) 0.0759(9) 0.6872(5) 0.0287(11) Uani 1 2 d . . .
C31 C 0.2530(10) 0.0218(9) 0.6972(5) 0.0294(11) Uani 1 2 d . . .
C32 C 0.1843(10) 0.0063(9) 0.7617(5) 0.0291(11) Uani 1 2 d . . .
C33 C 0.2553(19) 0.0736(15) 1.1360(9) 0.0718(19) Uani 1 2 d . . .
C34 C 0.2755(19) 0.1580(15) 1.1719(9) 0.074(2) Uani 1 2 d . . .
C35 C 0.1366(19) 0.2786(15) 1.1478(9) 0.074(2) Uani 1 2 d . . .
C36 C 0.1211(19) 0.2767(15) 1.0768(9) 0.0716(19) Uani 1 2 d . . .
H3 H 0.21809 0.42937 0.71105 0.0260 Uiso 1 2 calc R . .
H6 H -0.10238 0.30991 0.60853 0.0287 Uiso 1 2 calc R . .
H7 H 0.07525 0.37584 0.54229 0.0263 Uiso 1 2 calc R . .
H10 H 0.82844 0.10353 0.63345 0.0343 Uiso 1 2 calc R . .
H13 H 0.84759 -0.12069 0.46546 0.0359 Uiso 1 2 calc R . .
H14 H 0.70093 0.09342 0.44914 0.0343 Uiso 1 2 calc R . .
H15A H 0.19428 0.38889 0.39111 0.0446 Uiso 1 2 calc R . .
H15B H 0.34441 0.2815 0.42193 0.0446 Uiso 1 2 calc R . .
H16A H 0.21635 0.31 0.30148 0.0499 Uiso 1 2 calc R . .
H16B H 0.35897 0.19565 0.3357 0.0499 Uiso 1 2 calc R . .
H17A H 0.48895 0.27655 0.25219 0.0516 Uiso 1 2 calc R . .
H17B H 0.3515 0.40472 0.2287 0.0516 Uiso 1 2 calc R . .
H18A H 0.56944 0.3559 0.32258 0.0463 Uiso 1 2 calc R . .
H18B H 0.4779 0.48967 0.27356 0.0463 Uiso 1 2 calc R . .
H21 H 0.45193 -0.27195 1.10829 0.0617 Uiso 1 2 calc R . .
H24 H 0.42157 -0.64561 1.06739 0.0639 Uiso 1 2 calc R . .
H25 H 0.22483 -0.4509 1.04151 0.0607 Uiso 1 2 calc R . .
H28 H 0.36117 0.11882 0.84099 0.0348 Uiso 1 2 calc R . .
H31 H 0.22616 -0.00416 0.66062 0.0352 Uiso 1 2 calc R . .
H32 H 0.10826 -0.02861 0.76877 0.0349 Uiso 1 2 calc R . .
H33A H 0.19239 0.02815 1.164 0.0862 Uiso 1 2 calc R . .
H33B H 0.35092 0.00989 1.12827 0.0862 Uiso 1 2 calc R . .
H34A H 0.36714 0.17575 1.1572 0.0882 Uiso 1 2 calc R . .
H34B H 0.27532 0.12459 1.22265 0.0882 Uiso 1 2 calc R . .
H35A H 0.04945 0.27182 1.17617 0.0882 Uiso 1 2 calc R . .
H35B H 0.15252 0.35692 1.15042 0.0882 Uiso 1 2 calc R . .
H36A H 0.01621 0.31077 1.06486 0.0859 Uiso 1 2 calc R . .
H36B H 0.17051 0.33094 1.04521 0.0859 Uiso 1 2 calc R . .



#==============================================================================
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2911(10) yes . 2_666
Ru1 O1 2.058(6) yes . .
Ru1 O2 2.065(6) yes . 2_666
Ru1 O3 2.044(5) yes . .
Ru1 O4 2.070(5) yes . 2_666
Ru1 O5 2.323(9) yes . .
Ru2 Ru2 2.3355(14) yes . 2_557
Ru2 O6 2.043(6) yes . .
Ru2 O7 2.040(6) yes . 2_557
Ru2 O8 2.056(6) yes . .
Ru2 O9 2.045(6) yes . 2_557
Ru2 O10 2.303(14) yes . .
Cl1 C4 1.733(9) yes . .
Cl2 C5 1.719(10) yes . .
Cl3 C11 1.727(10) yes . .
Cl4 C12 1.762(9) yes . .
Cl5 C22 1.702(17) yes . .
Cl6 C23 1.776(12) yes . .
Cl7 C29 1.726(12) yes . .
Cl8 C30 1.739(9) yes . .
O1 C1 1.275(10) yes . .
O2 C1 1.254(12) yes . .
O3 C8 1.259(11) yes . .
O4 C8 1.266(13) yes . .
O5 C15 1.457(17) yes . .
O5 C18 1.433(13) yes . .
O6 C19 1.276(16) yes . .
O7 C19 1.257(16) yes . .
O8 C26 1.239(14) yes . .
O9 C26 1.289(14) yes . .
O10 C33 1.488(19) yes . .
O10 C36 1.45(2) yes . .
C1 C2 1.494(12) yes . .
C2 C3 1.395(12) yes . .
C2 C7 1.393(15) yes . .
C3 C4 1.388(13) yes . .
C4 C5 1.387(16) yes . .
C5 C6 1.393(13) yes . .
C6 C7 1.368(13) yes . .
C8 C9 1.495(11) yes . .
C9 C10 1.369(13) yes . .
C9 C14 1.407(16) yes . .
C10 C11 1.419(12) yes . .
C11 C12 1.356(17) yes . .
C12 C13 1.352(14) yes . .
C13 C14 1.383(12) yes . .
C15 C16 1.478(18) yes . .
C16 C17 1.510(18) yes . .
C17 C18 1.48(2) yes . .
C19 C20 1.487(14) yes . .
C20 C21 1.37(2) yes . .
C20 C25 1.39(2) yes . .
C21 C22 1.431(16) yes . .
C22 C23 1.34(2) yes . .
C23 C24 1.34(2) yes . .
C24 C25 1.397(15) yes . .
C26 C27 1.477(13) yes . .
C27 C28 1.387(16) yes . .
C27 C32 1.364(16) yes . .
C28 C29 1.384(13) yes . .
C29 C30 1.376(16) yes . .
C30 C31 1.387(16) yes . .
C31 C32 1.391(13) yes . .
C33 C34 1.43(3) yes . .
C34 C35 1.57(2) yes . .
C35 C36 1.45(3) yes . .
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C21 H21 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C28 H28 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 88.96(19) yes 2_666 . .
Ru1 Ru1 O2 89.81(18) yes 2_666 . 2_666
Ru1 Ru1 O3 89.2(2) yes 2_666 . .
Ru1 Ru1 O4 89.4(2) yes 2_666 . 2_666
Ru1 Ru1 O5 173.14(18) yes 2_666 . .
O1 Ru1 O2 178.8(3) yes . . 2_666
O1 Ru1 O3 89.8(2) yes . . .
O1 Ru1 O4 90.2(2) yes . . 2_666
O1 Ru1 O5 88.6(3) yes . . .
O2 Ru1 O3 90.3(2) yes 2_666 . .
O2 Ru1 O4 89.7(2) yes 2_666 . 2_666
O2 Ru1 O5 92.7(3) yes 2_666 . .
O3 Ru1 O4 178.7(3) yes . . 2_666
O3 Ru1 O5 84.4(3) yes . . .
O4 Ru1 O5 97.0(3) yes 2_666 . .
Ru2 Ru2 O6 88.6(3) yes 2_557 . .
Ru2 Ru2 O7 88.8(3) yes 2_557 . 2_557
Ru2 Ru2 O8 89.9(2) yes 2_557 . .
Ru2 Ru2 O9 87.4(2) yes 2_557 . 2_557
Ru2 Ru2 O10 176.3(3) yes 2_557 . .
O6 Ru2 O7 177.4(4) yes . . 2_557
O6 Ru2 O8 89.4(3) yes . . .
O6 Ru2 O9 90.1(3) yes . . 2_557
O6 Ru2 O10 89.9(3) yes . . .
O7 Ru2 O8 89.9(3) yes 2_557 . .
O7 Ru2 O9 90.5(3) yes 2_557 . 2_557
O7 Ru2 O10 92.7(3) yes 2_557 . .
O8 Ru2 O9 177.2(3) yes . . 2_557
O8 Ru2 O10 93.5(4) yes . . .
O9 Ru2 O10 89.2(4) yes 2_557 . .
Ru1 O1 C1 118.3(6) yes . . .
Ru1 O2 C1 117.6(5) yes 2_666 . .
Ru1 O3 C8 118.8(6) yes . . .
Ru1 O4 C8 117.1(5) yes 2_666 . .
Ru1 O5 C15 116.5(6) yes . . .
Ru1 O5 C18 118.6(7) yes . . .
C15 O5 C18 107.6(9) yes . . .
Ru2 O6 C19 118.6(7) yes . . .
Ru2 O7 C19 118.9(7) yes 2_557 . .
Ru2 O8 C26 118.1(7) yes . . .
Ru2 O9 C26 120.1(7) yes 2_557 . .
Ru2 O10 C33 115.2(10) yes . . .
Ru2 O10 C36 123.3(10) yes . . .
C33 O10 C36 104.3(13) yes . . .
O1 C1 O2 125.4(8) yes . . .
O1 C1 C2 116.0(9) yes . . .
O2 C1 C2 118.6(7) yes . . .
C1 C2 C3 120.2(9) yes . . .
C1 C2 C7 121.2(8) yes . . .
C3 C2 C7 118.6(8) yes . . .
C2 C3 C4 119.9(10) yes . . .
Cl1 C4 C3 119.6(8) yes . . .
Cl1 C4 C5 119.5(7) yes . . .
C3 C4 C5 120.8(8) yes . . .
Cl2 C5 C4 121.5(7) yes . . .
Cl2 C5 C6 119.4(9) yes . . .
C4 C5 C6 119.0(9) yes . . .
C5 C6 C7 120.2(10) yes . . .
C2 C7 C6 121.4(8) yes . . .
O3 C8 O4 125.4(7) yes . . .
O3 C8 C9 116.2(9) yes . . .
O4 C8 C9 118.4(8) yes . . .
C8 C9 C10 121.0(10) yes . . .
C8 C9 C14 119.2(8) yes . . .
C10 C9 C14 119.8(8) yes . . .
C9 C10 C11 118.5(10) yes . . .
Cl3 C11 C10 118.0(9) yes . . .
Cl3 C11 C12 122.5(7) yes . . .
C10 C11 C12 119.5(9) yes . . .
Cl4 C12 C11 118.8(7) yes . . .
Cl4 C12 C13 118.1(9) yes . . .
C11 C12 C13 123.1(8) yes . . .
C12 C13 C14 118.3(11) yes . . .
C9 C14 C13 120.7(9) yes . . .
O5 C15 C16 107.8(9) yes . . .
C15 C16 C17 105.5(12) yes . . .
C16 C17 C18 106.0(10) yes . . .
O5 C18 C17 106.4(10) yes . . .
O6 C19 O7 124.8(9) yes . . .
O6 C19 C20 117.9(11) yes . . .
O7 C19 C20 117.3(12) yes . . .
C19 C20 C21 119.1(13) yes . . .
C19 C20 C25 120.5(12) yes . . .
C21 C20 C25 120.4(10) yes . . .
C20 C21 C22 117.0(14) yes . . .
Cl5 C22 C21 115.9(13) yes . . .
Cl5 C22 C23 124.5(9) yes . . .
C21 C22 C23 119.6(14) yes . . .
Cl6 C23 C22 118.5(11) yes . . .
Cl6 C23 C24 116.3(12) yes . . .
C22 C23 C24 125.2(11) yes . . .
C23 C24 C25 115.8(14) yes . . .
C20 C25 C24 121.9(14) yes . . .
O8 C26 O9 124.5(9) yes . . .
O8 C26 C27 119.2(10) yes . . .
O9 C26 C27 116.2(10) yes . . .
C26 C27 C28 120.2(10) yes . . .
C26 C27 C32 120.2(10) yes . . .
C28 C27 C32 119.6(9) yes . . .
C27 C28 C29 120.7(11) yes . . .
Cl7 C29 C28 120.2(9) yes . . .
Cl7 C29 C30 120.7(7) yes . . .
C28 C29 C30 119.2(11) yes . . .
Cl8 C30 C29 121.3(9) yes . . .
Cl8 C30 C31 117.9(8) yes . . .
C29 C30 C31 120.9(9) yes . . .
C30 C31 C32 118.9(11) yes . . .
C27 C32 C31 120.8(11) yes . . .
O10 C33 C34 109.2(13) yes . . .
C33 C34 C35 100.4(15) yes . . .
C34 C35 C36 102.6(14) yes . . .
O10 C36 C35 109.5(12) yes . . .
C2 C3 H3 120.054 no . . .
C4 C3 H3 120.064 no . . .
C5 C6 H6 119.929 no . . .
C7 C6 H6 119.916 no . . .
C2 C7 H7 119.292 no . . .
C6 C7 H7 119.286 no . . .
C9 C10 H10 120.734 no . . .
C11 C10 H10 120.734 no . . .
C12 C13 H13 120.864 no . . .
C14 C13 H13 120.853 no . . .
C9 C14 H14 119.655 no . . .
C13 C14 H14 119.652 no . . .
O5 C15 H15A 110.152 no . . .
O5 C15 H15B 110.148 no . . .
C16 C15 H15A 110.146 no . . .
C16 C15 H15B 110.144 no . . .
H15A C15 H15B 108.473 no . . .
C15 C16 H16A 110.630 no . . .
C15 C16 H16B 110.631 no . . .
C17 C16 H16A 110.637 no . . .
C17 C16 H16B 110.638 no . . .
H16A C16 H16B 108.754 no . . .
C16 C17 H17A 110.528 no . . .
C16 C17 H17B 110.529 no . . .
C18 C17 H17A 110.521 no . . .
C18 C17 H17B 110.525 no . . .
H17A C17 H17B 108.687 no . . .
O5 C18 H18A 110.456 no . . .
O5 C18 H18B 110.447 no . . .
C17 C18 H18A 110.453 no . . .
C17 C18 H18B 110.459 no . . .
H18A C18 H18B 108.644 no . . .
C20 C21 H21 121.484 no . . .
C22 C21 H21 121.482 no . . .
C23 C24 H24 122.101 no . . .
C25 C24 H24 122.106 no . . .
C20 C25 H25 119.045 no . . .
C24 C25 H25 119.036 no . . .
C27 C28 H28 119.672 no . . .
C29 C28 H28 119.671 no . . .
C30 C31 H31 120.553 no . . .
C32 C31 H31 120.551 no . . .
C27 C32 H32 119.573 no . . .
C31 C32 H32 119.583 no . . .
O10 C33 H33A 109.846 no . . .
O10 C33 H33B 109.845 no . . .
C34 C33 H33A 109.848 no . . .
C34 C33 H33B 109.852 no . . .
H33A C33 H33B 108.280 no . . .
C33 C34 H34A 111.708 no . . .
C33 C34 H34B 111.701 no . . .
C35 C34 H34A 111.700 no . . .
C35 C34 H34B 111.689 no . . .
H34A C34 H34B 109.459 no . . .
C34 C35 H35A 111.241 no . . .
C34 C35 H35B 111.242 no . . .
C36 C35 H35A 111.240 no . . .
C36 C35 H35B 111.225 no . . .
H35A C35 H35B 109.155 no . . .
O10 C36 H36A 109.763 no . . .
O10 C36 H36B 109.766 no . . .
C35 C36 H36A 109.765 no . . .
C35 C36 H36B 109.758 no . . .
H36A C36 H36B 108.235 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 Cl2 3.141(5) no . .
Cl3 Cl4 3.135(5) no . .
Cl5 Cl6 3.154(7) no . .
Cl7 Cl8 3.159(4) no . .
O1 C7 2.777(11) no . .
O1 C8 3.520(9) no . .
O1 C8 3.524(12) no . 2_666
O1 C15 3.124(14) no . .
O2 C3 2.799(11) no . .
O2 C8 3.538(10) no . .
O2 C8 3.534(9) no . 2_666
O2 C18 3.257(16) no . 2_666
O3 C1 3.512(10) no . .
O3 C1 3.532(12) no . 2_666
O3 C10 3.588(10) no . .
O3 C14 2.743(10) no . .
O3 C15 3.313(14) no . .
O3 C18 3.439(12) no . .
O4 C1 3.513(10) no . .
O4 C1 3.565(10) no . 2_666
O4 C10 2.806(10) no . .
O6 C21 2.752(12) no . .
O6 C26 3.499(11) no . .
O6 C26 3.540(12) no . 2_557
O6 C33 3.18(2) no . .
O7 C21 3.580(15) no . .
O7 C25 2.769(12) no . .
O7 C26 3.564(12) no . .
O7 C26 3.476(12) no . 2_557
O7 C36 3.33(2) no . 2_557
O8 C19 3.508(12) no . .
O8 C19 3.557(12) no . 2_557
O8 C28 2.785(11) no . .
O8 C32 3.572(13) no . .
O9 C19 3.475(11) no . .
O9 C19 3.520(12) no . 2_557
O9 C32 2.734(11) no . .
O9 C33 3.36(2) no . 2_557
C2 C5 2.794(13) no . .
C3 C6 2.774(15) no . .
C4 C7 2.752(13) no . .
C9 C12 2.742(12) no . .
C10 C13 2.795(16) no . .
C11 C14 2.748(13) no . .
C20 C23 2.717(15) no . .
C21 C24 2.83(2) no . .
C22 C25 2.73(2) no . .
C27 C30 2.761(13) no . .
C28 C31 2.762(17) no . .
C29 C32 2.766(16) no . .
Cl1 Cl5 3.330(6) no . 2_657
Cl1 O7 3.577(7) no . 2_557
Cl1 O8 3.560(6) no . .
Cl1 C28 3.578(9) no . .
Cl2 Cl7 3.447(5) no . 1_455
Cl2 O5 3.475(7) no . 2_566
Cl3 C32 3.517(13) no . 1_655
Cl4 O1 3.521(6) no . 1_645
Cl4 O2 3.513(5) no . 1_645
Cl4 C1 3.161(7) no . 1_645
Cl4 C2 3.201(8) no . 1_645
Cl4 C3 3.596(8) no . 1_645
Cl4 C8 3.437(9) no . 2_756
Cl4 C9 3.570(10) no . 2_756
Cl4 C15 3.554(13) no . 2_656
Cl5 Cl1 3.330(6) no . 2_657
Cl6 O7 3.417(8) no . 2_647
Cl6 O9 3.123(7) no . 2_647
Cl6 C26 3.378(11) no . 2_647
Cl6 C27 3.482(10) no . 2_647
Cl6 C32 3.458(9) no . 2_647
Cl7 Cl2 3.447(5) no . 1_655
Cl7 O2 3.494(5) no . .
Cl7 O4 3.536(6) no . .
Cl8 O3 3.565(7) no . .
Cl8 C8 3.354(10) no . .
Cl8 C9 3.263(10) no . .
O1 Cl4 3.521(6) no . 1_465
O2 Cl4 3.513(5) no . 1_465
O2 Cl7 3.494(5) no . .
O3 Cl8 3.565(7) no . .
O4 Cl7 3.536(6) no . .
O4 C6 3.289(12) no . 1_655
O5 Cl2 3.475(7) no . 2_566
O5 C5 3.421(10) no . 2_566
O5 C6 3.408(10) no . 2_566
O7 Cl1 3.577(7) no . 2_557
O7 Cl6 3.417(8) no . 2_647
O8 Cl1 3.560(6) no . .
O9 Cl6 3.123(7) no . 2_647
C1 Cl4 3.161(7) no . 1_465
C2 Cl4 3.201(8) no . 1_465
C2 C30 3.570(11) no . .
C3 Cl4 3.596(8) no . 1_465
C3 C29 3.375(11) no . .
C4 C28 3.532(11) no . .
C5 O5 3.421(10) no . 2_566
C5 C32 3.598(11) no . .
C6 O4 3.289(12) no . 1_455
C6 O5 3.408(10) no . 2_566
C8 Cl4 3.437(9) no . 2_756
C8 Cl8 3.354(10) no . .
C9 Cl4 3.570(10) no . 2_756
C9 Cl8 3.263(10) no . .
C9 C12 3.574(13) no . 2_756
C10 C13 3.596(14) no . 2_756
C11 C13 3.593(15) no . 2_756
C12 C9 3.574(13) no . 2_756
C12 C14 3.550(15) no . 2_756
C13 C10 3.596(14) no . 2_756
C13 C11 3.593(15) no . 2_756
C14 C12 3.550(15) no . 2_756
C15 Cl4 3.554(13) no . 2_656
C17 C23 3.478(17) no . 1_564
C23 C17 3.478(17) no . 1_546
C23 C24 3.554(17) no . 2_647
C23 C25 3.397(18) no . 2_647
C24 C23 3.554(17) no . 2_647
C24 C24 3.481(18) no . 2_647
C24 C25 3.558(18) no . 2_647
C25 C23 3.397(18) no . 2_647
C25 C24 3.558(18) no . 2_647
C26 Cl6 3.378(11) no . 2_647
C27 Cl6 3.482(10) no . 2_647
C28 Cl1 3.578(9) no . .
C28 C4 3.532(11) no . .
C29 C3 3.375(11) no . .
C30 C2 3.570(11) no . .
C32 Cl3 3.517(13) no . 1_455
C32 Cl6 3.458(9) no . 2_647
C32 C5 3.598(11) no . .
Ru1 H15A 3.5831 no . .
Ru1 H15B 3.1732 no . .
Ru1 H18A 3.2480 no . .
Ru1 H18B 3.5530 no . .
Ru2 H33A 3.1599 no . .
Ru2 H33B 3.5398 no . .
Ru2 H36A 3.2090 no . .
Cl1 H3 2.8055 no . .
Cl2 H6 2.7946 no . .
Cl3 H10 2.8059 no . .
Cl4 H13 2.7697 no . .
Cl5 H21 2.7667 no . .
Cl6 H24 2.7488 no . .
Cl7 H28 2.8018 no . .
Cl8 H31 2.7780 no . .
O1 H7 2.4691 no . .
O1 H15A 2.9966 no . .
O1 H15B 2.8420 no . .
O2 H3 2.5052 no . .
O2 H18A 2.9763 no . 2_666
O2 H18B 3.1274 no . 2_666
O3 H14 2.4310 no . .
O3 H15B 2.7460 no . .
O3 H18A 2.9450 no . .
O4 H10 2.5249 no . .
O5 H16A 3.0056 no . .
O5 H16B 3.0651 no . .
O5 H17A 3.1244 no . .
O5 H17B 2.8303 no . .
O6 H21 2.4561 no . .
O6 H33A 2.9910 no . .
O6 H33B 2.9705 no . .
O7 H25 2.4597 no . .
O7 H36A 2.6875 no . 2_557
O8 H28 2.4918 no . .
O9 H32 2.4095 no . .
O9 H33A 2.7365 no . 2_557
O9 H36A 3.4290 no . 2_557
O10 H34A 2.7896 no . .
O10 H34B 3.2135 no . .
O10 H35A 2.8454 no . .
O10 H35B 3.1677 no . .
C1 H3 2.6634 no . .
C1 H7 2.6713 no . .
C2 H6 3.2622 no . .
C3 H7 3.2540 no . .
C4 H6 3.2542 no . .
C5 H3 3.2676 no . .
C5 H7 3.2468 no . .
C7 H3 3.2586 no . .
C8 H10 2.6655 no . .
C8 H14 2.6503 no . .
C9 H13 3.2867 no . .
C10 H14 3.2558 no . .
C11 H13 3.2338 no . .
C12 H10 3.2563 no . .
C12 H14 3.2060 no . .
C14 H10 3.2679 no . .
C15 H17A 3.1145 no . .
C15 H17B 2.9673 no . .
C15 H18A 2.8033 no . .
C15 H18B 3.1403 no . .
C16 H18A 2.8811 no . .
C16 H18B 3.1859 no . .
C17 H15A 3.0773 no . .
C17 H15B 3.0152 no . .
C18 H15A 3.1052 no . .
C18 H15B 2.8592 no . .
C18 H16A 3.1220 no . .
C18 H16B 2.9754 no . .
C19 H21 2.6379 no . .
C19 H25 2.6470 no . .
C20 H24 3.3017 no . .
C21 H25 3.2474 no . .
C22 H24 3.2362 no . .
C23 H21 3.2566 no . .
C23 H25 3.1817 no . .
C25 H21 3.2653 no . .
C26 H28 2.6398 no . .
C26 H32 2.6147 no . .
C27 H31 3.2525 no . .
C28 H32 3.2358 no . .
C29 H31 3.2608 no . .
C30 H28 3.2375 no . .
C30 H32 3.2504 no . .
C32 H28 3.2331 no . .
C33 H35A 2.6995 no . .
C33 H35B 3.1563 no . .
C33 H36A 3.0281 no . .
C33 H36B 2.9467 no . .
C34 H36A 3.1847 no . .
C34 H36B 2.8238 no . .
C35 H33A 2.6961 no . .
C35 H33B 3.1697 no . .
C36 H33A 2.8461 no . .
C36 H33B 3.0963 no . .
C36 H34A 2.7547 no . .
C36 H34B 3.2077 no . .
H3 H18B 3.4884 no . 2_666
H6 H7 2.3063 no . .
H7 H15A 3.1102 no . .
H7 H15B 3.4482 no . .
H13 H14 2.3399 no . .
H14 H15B 3.4039 no . .
H14 H18A 3.3595 no . .
H15A H16A 2.1694 no . .
H15A H16B 2.6761 no . .
H15A H17B 3.4352 no . .
H15B H16A 2.7208 no . .
H15B H16B 2.1688 no . .
H15B H17A 3.5439 no . .
H15B H18A 3.0198 no . .
H16A H17A 2.6741 no . .
H16A H17B 2.2137 no . .
H16B H17A 2.2139 no . .
H16B H17B 2.7803 no . .
H16B H18A 3.1856 no . .
H17A H18A 2.2035 no . .
H17A H18B 2.5778 no . .
H17B H18A 2.7966 no . .
H17B H18B 2.2041 no . .
H21 H33B 3.1783 no . .
H24 H25 2.3630 no . .
H25 H36A 3.0452 no . 2_557
H31 H32 2.3429 no . .
H32 H33A 3.1047 no . 2_557
H32 H35A 3.5690 no . 2_557
H33A H34A 2.7936 no . .
H33A H34B 2.1907 no . .
H33A H35A 2.7317 no . .
H33A H36A 3.3191 no . .
H33B H34A 2.2059 no . .
H33B H34B 2.4820 no . .
H33B H36B 3.5373 no . .
H34A H35A 2.9242 no . .
H34A H35B 2.3684 no . .
H34A H36B 2.8854 no . .
H34B H35A 2.3644 no . .
H34B H35B 2.6193 no . .
H35A H36A 2.1894 no . .
H35A H36B 2.7838 no . .
H35B H36A 2.5381 no . .
H35B H36B 2.1798 no . .
Ru1 H6 3.5368 no . 2_566
Cl1 H28 3.5140 no . .
Cl1 H35B 3.2225 no . 2_567
Cl2 H10 3.3894 no . 1_455
Cl2 H18B 3.1917 no . 2_566
Cl2 H32 3.5897 no . .
Cl2 H33A 3.5450 no . 2_557
Cl3 H16A 3.3824 no . 2_656
Cl3 H31 3.0142 no . 1_655
Cl3 H32 2.8280 no . 1_655
Cl3 H34B 3.2007 no . 2_657
Cl3 H35A 2.9253 no . 2_657
Cl4 H6 3.5773 no . 2_656
Cl4 H7 3.0623 no . 2_656
Cl4 H15A 2.8176 no . 2_656
Cl4 H16A 3.4099 no . 2_656
Cl5 H3 3.0833 no . 2_657
Cl5 H18B 3.2612 no . 1_546
Cl5 H35A 3.5768 no . 1_645
Cl6 H17A 3.1200 no . 1_546
Cl6 H25 3.5161 no . 2_647
Cl6 H32 3.2926 no . 2_647
Cl6 H36A 3.3330 no . 1_645
Cl7 H3 3.3740 no . .
Cl7 H10 3.2317 no . .
Cl7 H33A 3.4110 no . 2_657
Cl7 H33B 3.1873 no . 2_657
Cl7 H34B 3.3025 no . 2_657
Cl8 H13 3.1992 no . 2_656
Cl8 H14 3.4374 no . 2_656
Cl8 H16B 3.2286 no . 2_656
O1 H6 3.3192 no . 2_566
O1 H7 3.5522 no . 2_566
O4 H6 2.3885 no . 1_655
O5 H6 3.2855 no . 2_566
C2 H15A 3.4891 no . 2_566
C4 H15A 3.4858 no . 2_566
C5 H15A 3.1920 no . 2_566
C6 H10 3.3554 no . 1_455
C6 H13 3.3972 no . 2_656
C6 H15A 2.9681 no . 2_566
C7 H7 3.3874 no . 2_566
C7 H13 3.1919 no . 2_656
C7 H15A 3.1122 no . 2_566
C8 H6 3.2634 no . 1_655
C9 H6 3.5960 no . 1_655
C10 H6 3.2503 no . 1_655
C10 H13 3.5107 no . 2_756
C11 H16A 3.4911 no . 2_656
C11 H16B 3.4616 no . 2_656
C12 H15A 3.4456 no . 2_656
C12 H15B 3.5558 no . 2_656
C12 H16A 3.5029 no . 2_656
C12 H16B 3.4760 no . 2_656
C13 H7 3.5875 no . 2_656
C13 H15B 3.5004 no . 2_656
C13 H31 3.1673 no . 2_656
C14 H31 3.1690 no . 2_656
C16 H34B 3.1989 no . 1_554
C17 H34A 3.4622 no . 1_554
C17 H34B 3.5973 no . 1_554
C17 H35B 3.5723 no . 1_554
C20 H24 3.5340 no . 2_647
C21 H18B 3.4955 no . 1_546
C21 H24 3.4727 no . 2_647
C22 H17B 3.3118 no . 1_546
C22 H18B 3.1165 no . 1_546
C22 H24 3.5823 no . 2_647
C23 H17A 3.1704 no . 1_546
C23 H17B 3.0055 no . 1_546
C23 H18B 3.5886 no . 1_546
C23 H25 3.4854 no . 2_647
C24 H17A 3.5293 no . 1_546
C24 H17B 3.0357 no . 1_546
C24 H34A 3.2049 no . 1_545
C24 H35B 3.2106 no . 1_545
C24 H36B 3.2734 no . 1_545
C25 H17B 3.3463 no . 1_546
C25 H35B 3.2160 no . 1_545
C25 H36B 3.3384 no . 1_545
C28 H33B 3.1921 no . 2_657
C28 H34A 3.4143 no . 2_657
C29 H3 3.4008 no . .
C29 H33B 3.4231 no . 2_657
C29 H34A 3.5367 no . 2_657
C29 H34B 3.3581 no . 2_657
C30 H16B 3.4557 no . 2_656
C31 H13 3.2885 no . 2_656
C31 H14 3.4393 no . 2_656
C31 H17A 3.4480 no . 2_656
C34 H16A 3.3821 no . 1_556
C34 H17A 3.5651 no . 1_556
C34 H24 3.2993 no . 1_565
C35 H16A 3.3830 no . 1_556
C35 H24 3.3530 no . 1_565
C36 H24 3.3457 no . 1_565
C36 H25 3.5395 no . 1_565
H3 Cl5 3.0833 no . 2_657
H3 Cl7 3.3740 no . .
H3 C29 3.4008 no . .
H6 Ru1 3.5368 no . 2_566
H6 Cl4 3.5773 no . 2_656
H6 O1 3.3192 no . 2_566
H6 O4 2.3885 no . 1_455
H6 O5 3.2855 no . 2_566
H6 C8 3.2634 no . 1_455
H6 C9 3.5960 no . 1_455
H6 C10 3.2503 no . 1_455
H6 H10 2.6310 no . 1_455
H6 H13 3.1938 no . 2_656
H6 H15A 3.2843 no . 2_566
H7 Cl4 3.0623 no . 2_656
H7 O1 3.5522 no . 2_566
H7 C7 3.3874 no . 2_566
H7 C13 3.5875 no . 2_656
H7 H7 2.8871 no . 2_566
H7 H13 2.8230 no . 2_656
H7 H15A 3.4867 no . 2_566
H10 Cl2 3.3894 no . 1_655
H10 Cl7 3.2317 no . .
H10 C6 3.3554 no . 1_655
H10 H6 2.6310 no . 1_655
H10 H13 3.5993 no . 2_756
H13 Cl8 3.1992 no . 2_656
H13 C6 3.3972 no . 2_656
H13 C7 3.1919 no . 2_656
H13 C10 3.5107 no . 2_756
H13 C31 3.2885 no . 2_656
H13 H6 3.1938 no . 2_656
H13 H7 2.8230 no . 2_656
H13 H10 3.5993 no . 2_756
H13 H15B 3.4016 no . 2_656
H13 H31 2.5968 no . 2_656
H14 Cl8 3.4374 no . 2_656
H14 C31 3.4393 no . 2_656
H14 H31 2.5879 no . 2_656
H15A Cl4 2.8176 no . 2_656
H15A C2 3.4891 no . 2_566
H15A C4 3.4858 no . 2_566
H15A C5 3.1920 no . 2_566
H15A C6 2.9681 no . 2_566
H15A C7 3.1122 no . 2_566
H15A C12 3.4456 no . 2_656
H15A H6 3.2843 no . 2_566
H15A H7 3.4867 no . 2_566
H15B C12 3.5558 no . 2_656
H15B C13 3.5004 no . 2_656
H15B H13 3.4016 no . 2_656
H16A Cl3 3.3824 no . 2_656
H16A Cl4 3.4099 no . 2_656
H16A C11 3.4911 no . 2_656
H16A C12 3.5029 no . 2_656
H16A C34 3.3821 no . 1_554
H16A C35 3.3830 no . 1_554
H16A H34A 3.5607 no . 1_554
H16A H34B 2.8445 no . 1_554
H16A H35A 3.3272 no . 1_554
H16A H35B 3.0192 no . 1_554
H16B Cl8 3.2286 no . 2_656
H16B C11 3.4616 no . 2_656
H16B C12 3.4760 no . 2_656
H16B C30 3.4557 no . 2_656
H16B H34B 2.8758 no . 1_554
H17A Cl6 3.1200 no . 1_564
H17A C23 3.1704 no . 1_564
H17A C24 3.5293 no . 1_564
H17A C31 3.4480 no . 2_656
H17A C34 3.5651 no . 1_554
H17A H31 3.5654 no . 2_656
H17A H34A 2.9984 no . 1_554
H17A H34B 3.3543 no . 1_554
H17B C22 3.3118 no . 1_564
H17B C23 3.0055 no . 1_564
H17B C24 3.0357 no . 1_564
H17B C25 3.3463 no . 1_564
H17B H24 3.3792 no . 1_564
H17B H34A 3.2739 no . 1_554
H17B H35B 2.8976 no . 1_554
H18B Cl2 3.1917 no . 2_566
H18B Cl5 3.2612 no . 1_564
H18B C21 3.4955 no . 1_564
H18B C22 3.1165 no . 1_564
H18B C23 3.5886 no . 1_564
H21 H28 3.3401 no . 2_657
H24 C20 3.5340 no . 2_647
H24 C21 3.4727 no . 2_647
H24 C22 3.5823 no . 2_647
H24 C34 3.2993 no . 1_545
H24 C35 3.3530 no . 1_545
H24 C36 3.3457 no . 1_545
H24 H17B 3.3792 no . 1_546
H24 H34A 2.5495 no . 1_545
H24 H35B 2.9587 no . 1_545
H24 H36B 2.6602 no . 1_545
H25 Cl6 3.5161 no . 2_647
H25 C23 3.4854 no . 2_647
H25 C36 3.5395 no . 1_545
H25 H35B 2.9241 no . 1_545
H25 H36B 2.7484 no . 1_545
H28 Cl1 3.5140 no . .
H28 H21 3.3401 no . 2_657
H28 H33B 2.7270 no . 2_657
H28 H34A 3.4953 no . 2_657
H31 Cl3 3.0142 no . 1_455
H31 C13 3.1673 no . 2_656
H31 C14 3.1690 no . 2_656
H31 H13 2.5968 no . 2_656
H31 H14 2.5879 no . 2_656
H31 H17A 3.5654 no . 2_656
H32 Cl2 3.5897 no . .
H32 Cl3 2.8280 no . 1_455
H32 Cl6 3.2926 no . 2_647
H33A Cl2 3.5450 no . 2_557
H33A Cl7 3.4110 no . 2_657
H33B Cl7 3.1873 no . 2_657
H33B C28 3.1921 no . 2_657
H33B C29 3.4231 no . 2_657
H33B H28 2.7270 no . 2_657
H34A C17 3.4622 no . 1_556
H34A C24 3.2049 no . 1_565
H34A C28 3.4143 no . 2_657
H34A C29 3.5367 no . 2_657
H34A H16A 3.5607 no . 1_556
H34A H17A 2.9984 no . 1_556
H34A H17B 3.2739 no . 1_556
H34A H24 2.5495 no . 1_565
H34A H28 3.4953 no . 2_657
H34B Cl3 3.2007 no . 2_657
H34B Cl7 3.3025 no . 2_657
H34B C16 3.1989 no . 1_556
H34B C17 3.5973 no . 1_556
H34B C29 3.3581 no . 2_657
H34B H16A 2.8445 no . 1_556
H34B H16B 2.8758 no . 1_556
H34B H17A 3.3543 no . 1_556
H35A Cl3 2.9253 no . 2_657
H35A Cl5 3.5768 no . 1_465
H35A H16A 3.3272 no . 1_556
H35B Cl1 3.2225 no . 2_567
H35B C17 3.5723 no . 1_556
H35B C24 3.2106 no . 1_565
H35B C25 3.2160 no . 1_565
H35B H16A 3.0192 no . 1_556
H35B H17B 2.8976 no . 1_556
H35B H24 2.9587 no . 1_565
H35B H25 2.9241 no . 1_565
H36A Cl6 3.3330 no . 1_465
H36B C24 3.2734 no . 1_565
H36B C25 3.3384 no . 1_565
H36B H24 2.6602 no . 1_565
H36B H25 2.7484 no . 1_565

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

#==============================================================================
# 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_Ru35Cl
_database_code_depnum_ccdc_archive 'CCDC 1041323'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H42 Cl8 O10 Ru2'
_chemical_formula_moiety         'C42 H42 Cl8 O10 Ru2'
_chemical_formula_weight         1192.55
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.924(4)
_cell_length_b                   11.032(3)
_cell_length_c                   13.5070(19)
_cell_angle_alpha                68.76(7)
_cell_angle_beta                 71.86(8)
_cell_angle_gamma                74.94(8)
_cell_volume                     1161.4(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    97
_cell_measurement_theta_min      6.07
_cell_measurement_theta_max      27.28
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.099
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             598.00
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   none

#==============================================================================
# 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            10994
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             4060
_reflns_number_gt                3511
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0938
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4050
_refine_ls_number_parameters     280
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0579P)²+0.0000P] 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         1.110
_refine_diff_density_min         -0.780
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, 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 0.13439(3) 0.99595(2) 0.478415(18) 0.01223(11) Uani 1.0 2 d . . .
Cl1 Cl 0.43986(11) 0.43004(9) 0.28281(9) 0.0395(3) Uani 1.0 2 d . . .
Cl2 Cl -0.19567(11) 0.46408(8) 0.35366(7) 0.0292(2) Uani 1.0 2 d . . .
Cl3 Cl -0.31700(12) 0.65244(12) 1.09556(8) 0.0483(3) Uani 1.0 2 d . . .
Cl4 Cl 0.32109(12) 0.61116(11) 1.00613(8) 0.0440(3) Uani 1.0 2 d . . .
O1 O 0.1639(3) 0.8375(2) 0.42347(17) 0.0151(5) Uani 1.0 2 d . . .
O2 O -0.1018(3) 0.8439(2) 0.46724(17) 0.0159(5) Uani 1.0 2 d . . .
O3 O 0.1427(3) 0.8724(2) 0.63468(17) 0.0161(5) Uani 1.0 2 d . . .
O4 O -0.1221(3) 0.8781(2) 0.67586(17) 0.0164(5) Uani 1.0 2 d . . .
O5 O 0.4107(3) 0.9783(2) 0.43028(17) 0.0163(5) Uani 1.0 2 d . . .
C1 C 0.0415(4) 0.7945(3) 0.4303(3) 0.0158(7) Uani 1.0 2 d . . .
C2 C 0.0683(4) 0.6788(3) 0.3913(3) 0.0166(7) Uani 1.0 2 d . . .
C3 C 0.2227(4) 0.6166(3) 0.3578(3) 0.0199(7) Uani 1.0 2 d . . .
C4 C 0.2462(4) 0.5087(3) 0.3235(3) 0.0223(8) Uani 1.0 2 d . . .
C5 C 0.1187(5) 0.4588(3) 0.3209(3) 0.0226(8) Uani 1.0 2 d . . .
C6 C -0.0344(4) 0.5240(3) 0.3543(3) 0.0186(7) Uani 1.0 2 d . . .
C7 C -0.0613(4) 0.6323(3) 0.3898(3) 0.0170(7) Uani 1.0 2 d . . .
C8 C 0.0124(4) 0.8430(3) 0.7004(3) 0.0160(7) Uani 1.0 2 d . . .
C9 C 0.0127(4) 0.7643(3) 0.8168(3) 0.0176(7) Uani 1.0 2 d . . .
C10 C -0.1337(5) 0.7403(4) 0.8924(3) 0.0263(8) Uani 1.0 2 d . . .
C11 C -0.1347(5) 0.6771(4) 1.0006(3) 0.0308(9) Uani 1.0 2 d . . .
C12 C 0.0029(5) 0.6350(4) 1.0384(3) 0.0304(9) Uani 1.0 2 d . . .
C13 C 0.1464(5) 0.6600(4) 0.9609(3) 0.0296(9) Uani 1.0 2 d . . .
C14 C 0.1513(4) 0.7239(4) 0.8515(3) 0.0246(8) Uani 1.0 2 d . . .
C15 C 0.5120(4) 0.8549(4) 0.4222(4) 0.0338(9) Uani 1.0 2 d . . .
C16 C 0.5871(7) 0.8817(7) 0.3000(5) 0.096(3) Uani 1.0 2 d . . .
C17 C 0.5428(8) 1.0264(7) 0.2462(5) 0.0756(18) Uani 1.0 2 d . . .
C18 C 0.4804(5) 1.0807(4) 0.3383(3) 0.0317(9) Uani 1.0 2 d . . .
C19 C 0.2975(6) 0.9064(5) 0.1077(5) 0.0574(13) Uani 1.0 2 d . . .
C20 C 0.1236(5) 0.9190(4) 0.1115(4) 0.0421(10) Uani 1.0 2 d . . .
C21 C 0.0872(5) 0.9883(4) -0.0005(3) 0.0363(9) Uani 1.0 2 d . . .
H3 H 0.3115 0.6484 0.3585 0.0239 Uiso 1.0 2 calc R . .
H5 H 0.1362 0.3838 0.2974 0.0272 Uiso 1.0 2 calc R . .
H7 H -0.1673 0.6745 0.4131 0.0204 Uiso 1.0 2 calc R . .
H10 H -0.2305 0.7675 0.8690 0.0315 Uiso 1.0 2 calc R . .
H12 H 0.0001 0.5910 1.1136 0.0365 Uiso 1.0 2 calc R . .
H14 H 0.2505 0.7398 0.8005 0.0295 Uiso 1.0 2 calc R . .
H15A H 0.4484 0.7828 0.4505 0.0406 Uiso 1.0 2 calc R . .
H15B H 0.5950 0.8309 0.4636 0.0406 Uiso 1.0 2 calc R . .
H16A H 0.7048 0.8561 0.2865 0.1155 Uiso 1.0 2 calc R . .
H16B H 0.5461 0.8303 0.2703 0.1155 Uiso 1.0 2 calc R . .
H17A H 0.6374 1.0646 0.1949 0.0907 Uiso 1.0 2 calc R . .
H17B H 0.4602 1.0436 0.2058 0.0907 Uiso 1.0 2 calc R . .
H18A H 0.5678 1.1050 0.3542 0.0380 Uiso 1.0 2 calc R . .
H18B H 0.3988 1.1603 0.3212 0.0380 Uiso 1.0 2 calc R . .
H19A H 0.3636 0.8554 0.0585 0.0689 Uiso 1.0 2 calc R . .
H19B H 0.3152 0.8612 0.1814 0.0689 Uiso 1.0 2 calc R . .
H19C H 0.3269 0.9944 0.0808 0.0689 Uiso 1.0 2 calc R . .
H20A H 0.0573 0.9690 0.1625 0.0505 Uiso 1.0 2 calc R . .
H20B H 0.0940 0.8299 0.1404 0.0505 Uiso 1.0 2 calc R . .
H21A H 0.1250 1.0743 -0.0314 0.0436 Uiso 1.0 2 calc R . .
H21B H 0.1484 0.9346 -0.0496 0.0436 Uiso 1.0 2 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 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2707(13) yes . 2_576
Ru1 O1 2.063(3) yes . .
Ru1 O2 2.070(3) yes . 2_576
Ru1 O3 2.069(3) yes . .
Ru1 O4 2.062(3) yes . 2_576
Ru1 O5 2.320(3) yes . .
Cl1 C4 1.737(4) yes . .
Cl2 C6 1.736(5) yes . .
Cl3 C11 1.745(4) yes . .
Cl4 C13 1.736(5) yes . .
O1 C1 1.266(5) yes . .
O2 C1 1.272(4) yes . .
O3 C8 1.261(4) yes . .
O4 C8 1.270(4) yes . .
O5 C15 1.445(5) yes . .
O5 C18 1.440(4) yes . .
C1 C2 1.488(6) yes . .
C2 C3 1.385(5) yes . .
C2 C7 1.389(6) yes . .
C3 C4 1.373(6) yes . .
C4 C5 1.401(6) yes . .
C5 C6 1.389(5) yes . .
C6 C7 1.383(6) yes . .
C8 C9 1.497(5) yes . .
C9 C10 1.405(5) yes . .
C9 C14 1.368(6) yes . .
C10 C11 1.370(5) yes . .
C11 C12 1.380(6) yes . .
C12 C13 1.397(5) yes . .
C13 C14 1.379(5) yes . .
C15 C16 1.524(7) yes . .
C16 C17 1.498(9) yes . .
C17 C18 1.466(8) yes . .
C19 C20 1.508(8) yes . .
C20 C21 1.522(7) yes . .
C21 C21 1.506(7) yes . 2_575
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.990 no . .
C20 H20B 0.990 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 88.97(10) yes 2_576 . .
Ru1 Ru1 O2 90.34(10) yes 2_576 . 2_576
Ru1 Ru1 O3 90.01(11) yes 2_576 . .
Ru1 Ru1 O4 89.19(11) yes 2_576 . 2_576
Ru1 Ru1 O5 176.81(7) yes 2_576 . .
O1 Ru1 O2 179.17(9) yes . . 2_576
O1 Ru1 O3 91.41(10) yes . . .
O1 Ru1 O4 89.53(10) yes . . 2_576
O1 Ru1 O5 87.85(12) yes . . .
O2 Ru1 O3 89.05(10) yes 2_576 . .
O2 Ru1 O4 89.99(10) yes 2_576 . 2_576
O2 Ru1 O5 92.84(12) yes 2_576 . .
O3 Ru1 O4 178.75(8) yes . . 2_576
O3 Ru1 O5 90.27(12) yes . . .
O4 Ru1 O5 90.58(12) yes 2_576 . .
Ru1 O1 C1 119.0(2) yes . . .
Ru1 O2 C1 117.1(3) yes 2_576 . .
Ru1 O3 C8 117.5(3) yes . . .
Ru1 O4 C8 118.42(19) yes 2_576 . .
Ru1 O5 C15 120.6(3) yes . . .
Ru1 O5 C18 117.8(2) yes . . .
C15 O5 C18 106.7(3) yes . . .
O1 C1 O2 124.5(4) yes . . .
O1 C1 C2 117.2(3) yes . . .
O2 C1 C2 118.2(4) yes . . .
C1 C2 C3 119.8(4) yes . . .
C1 C2 C7 120.0(3) yes . . .
C3 C2 C7 120.1(4) yes . . .
C2 C3 C4 119.4(4) yes . . .
Cl1 C4 C3 119.3(3) yes . . .
Cl1 C4 C5 118.6(3) yes . . .
C3 C4 C5 122.2(3) yes . . .
C4 C5 C6 116.9(4) yes . . .
Cl2 C6 C5 118.3(3) yes . . .
Cl2 C6 C7 119.7(3) yes . . .
C5 C6 C7 122.0(4) yes . . .
C2 C7 C6 119.4(3) yes . . .
O3 C8 O4 124.7(3) yes . . .
O3 C8 C9 118.6(3) yes . . .
O4 C8 C9 116.6(3) yes . . .
C8 C9 C10 118.9(3) yes . . .
C8 C9 C14 120.9(3) yes . . .
C10 C9 C14 120.0(3) yes . . .
C9 C10 C11 118.9(4) yes . . .
Cl3 C11 C10 119.1(4) yes . . .
Cl3 C11 C12 118.3(3) yes . . .
C10 C11 C12 122.6(4) yes . . .
C11 C12 C13 117.0(4) yes . . .
Cl4 C13 C12 118.1(3) yes . . .
Cl4 C13 C14 120.0(3) yes . . .
C12 C13 C14 121.8(4) yes . . .
C9 C14 C13 119.7(3) yes . . .
O5 C15 C16 104.0(4) yes . . .
C15 C16 C17 107.1(5) yes . . .
C16 C17 C18 103.6(5) yes . . .
O5 C18 C17 106.1(4) yes . . .
C19 C20 C21 112.4(4) yes . . .
C20 C21 C21 114.4(4) yes . . 2_575
C2 C3 H3 120.280 no . . .
C4 C3 H3 120.297 no . . .
C4 C5 H5 121.540 no . . .
C6 C5 H5 121.539 no . . .
C2 C7 H7 120.319 no . . .
C6 C7 H7 120.315 no . . .
C9 C10 H10 120.558 no . . .
C11 C10 H10 120.552 no . . .
C11 C12 H12 121.529 no . . .
C13 C12 H12 121.521 no . . .
C9 C14 H14 120.152 no . . .
C13 C14 H14 120.149 no . . .
O5 C15 H15A 110.967 no . . .
O5 C15 H15B 110.965 no . . .
C16 C15 H15A 110.960 no . . .
C16 C15 H15B 110.964 no . . .
H15A C15 H15B 108.973 no . . .
C15 C16 H16A 110.292 no . . .
C15 C16 H16B 110.297 no . . .
C17 C16 H16A 110.297 no . . .
C17 C16 H16B 110.300 no . . .
H16A C16 H16B 108.553 no . . .
C16 C17 H17A 111.046 no . . .
C16 C17 H17B 111.048 no . . .
C18 C17 H17A 111.043 no . . .
C18 C17 H17B 111.038 no . . .
H17A C17 H17B 109.019 no . . .
O5 C18 H18A 110.511 no . . .
O5 C18 H18B 110.513 no . . .
C17 C18 H18A 110.509 no . . .
C17 C18 H18B 110.507 no . . .
H18A C18 H18B 108.690 no . . .
C20 C19 H19A 109.470 no . . .
C20 C19 H19B 109.477 no . . .
C20 C19 H19C 109.471 no . . .
H19A C19 H19B 109.470 no . . .
H19A C19 H19C 109.469 no . . .
H19B C19 H19C 109.471 no . . .
C19 C20 H20A 109.110 no . . .
C19 C20 H20B 109.113 no . . .
C21 C20 H20A 109.115 no . . .
C21 C20 H20B 109.118 no . . .
H20A C20 H20B 107.848 no . . .
C20 C21 H21A 108.674 no . . .
C20 C21 H21B 108.668 no . . .
C21 C21 H21A 108.666 no 2_575 . .
C21 C21 H21B 108.652 no 2_575 . .
H21A C21 H21B 107.600 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C3 2.759(5) no . .
O1 C8 3.576(5) no . .
O1 C8 3.490(5) no . 2_576
O1 C15 3.156(5) no . .
O2 C7 2.787(5) no . .
O2 C8 3.595(5) no . .
O2 C8 3.512(5) no . 2_576
O3 C1 3.585(5) no . .
O3 C1 3.521(5) no . 2_576
O3 C14 2.804(5) no . .
O4 C1 3.534(5) no . .
O4 C1 3.546(5) no . 2_576
O4 C10 2.748(5) no . .
O4 C17 3.550(7) no . 2_576
O4 C18 3.167(5) no . 2_576
C2 C5 2.800(6) no . .
C3 C6 2.762(6) no . .
C4 C7 2.757(5) no . .
C9 C12 2.794(5) no . .
C10 C13 2.753(6) no . .
C11 C14 2.751(6) no . .
Cl1 Cl3 3.461(4) no . 1_654
Cl1 C18 3.591(5) no . 1_545
Cl2 O3 3.569(3) no . 2_566
Cl2 C8 3.585(4) no . 2_566
Cl3 Cl1 3.461(4) no . 1_456
Cl4 Cl4 3.483(4) no . 2_667
O2 C5 3.526(5) no . 2_566
O3 Cl2 3.569(3) no . 2_566
O5 O5 3.039(4) no . 2_676
O5 C15 3.464(6) no . 2_676
O5 C18 3.351(6) no . 2_676
C2 C6 3.323(5) no . 2_566
C5 O2 3.526(5) no . 2_566
C5 C7 3.566(5) no . 2_566
C6 C2 3.323(5) no . 2_566
C6 C7 3.522(6) no . 2_566
C7 C5 3.566(5) no . 2_566
C7 C6 3.522(6) no . 2_566
C7 C7 3.556(5) no . 2_566
C8 Cl2 3.585(4) no . 2_566
C11 C12 3.513(6) no . 2_567
C11 C13 3.588(6) no . 2_567
C12 C11 3.513(6) no . 2_567
C12 C12 3.506(7) no . 2_567
C13 C11 3.588(6) no . 2_567
C15 O5 3.464(6) no . 2_676
C15 C18 3.578(7) no . 2_676
C18 Cl1 3.591(5) no . 1_565
C18 O5 3.351(6) no . 2_676
C18 C15 3.578(7) no . 2_676
Ru1 H15A 3.1751 no . .
Ru1 H18B 3.1103 no . .
Cl1 H3 2.7895 no . .
Cl1 H5 2.8209 no . .
Cl2 H5 2.8027 no . .
Cl2 H7 2.8071 no . .
Cl3 H10 2.7924 no . .
Cl3 H12 2.7994 no . .
Cl4 H12 2.8056 no . .
Cl4 H14 2.8093 no . .
O1 H3 2.4570 no . .
O1 H15A 2.5621 no . .
O1 H16B 3.3916 no . .
O2 H7 2.4890 no . .
O2 H18B 3.2312 no . 2_576
O3 H14 2.5136 no . .
O3 H15A 3.2799 no . .
O4 H10 2.4421 no . .
O4 H17B 3.0078 no . 2_576
O4 H18B 2.5977 no . 2_576
O5 H16A 3.0592 no . .
O5 H16B 2.9501 no . .
O5 H17A 3.1477 no . .
O5 H17B 2.7668 no . .
C1 H3 2.6467 no . .
C1 H7 2.6552 no . .
C3 H5 3.2867 no . .
C3 H7 3.2630 no . .
C5 H3 3.2831 no . .
C5 H7 3.2773 no . .
C7 H3 3.2634 no . .
C7 H5 3.2839 no . .
C8 H10 2.6587 no . .
C8 H14 2.6564 no . .
C10 H12 3.2706 no . .
C10 H14 3.2623 no . .
C10 H17B 3.5267 no . 2_576
C12 H10 3.2660 no . .
C12 H14 3.2798 no . .
C14 H10 3.2594 no . .
C14 H12 3.2858 no . .
C15 H17A 3.1765 no . .
C15 H17B 3.0035 no . .
C15 H18A 2.7005 no . .
C15 H18B 3.1602 no . .
C16 H18A 2.7646 no . .
C16 H18B 3.1635 no . .
C17 H10 3.4932 no . 2_576
C17 H15A 3.1466 no . .
C17 H15B 3.0381 no . .
C18 H15A 3.1286 no . .
C18 H15B 2.7815 no . .
C18 H16A 2.9051 no . .
C18 H16B 3.0793 no . .
C19 H21A 2.6700 no . .
C19 H21B 2.7290 no . .
C20 H21A 2.7293 no . 2_575
C20 H21B 2.7292 no . 2_575
C21 H19A 2.7142 no . .
C21 H19B 3.3573 no . .
C21 H19C 2.7155 no . .
C21 H20A 2.7142 no . 2_575
C21 H20B 2.7714 no . 2_575
H3 H15A 2.9084 no . .
H3 H16B 2.9538 no . .
H10 H17B 2.6667 no . 2_576
H10 H18B 3.1288 no . 2_576
H15A H16A 2.7025 no . .
H15A H16B 2.2254 no . .
H15A H17B 3.5016 no . .
H15B H16A 2.2268 no . .
H15B H16B 2.7810 no . .
H15B H17A 3.5821 no . .
H15B H18A 2.8258 no . .
H16A H17A 2.2058 no . .
H16A H17B 2.7803 no . .
H16A H18A 3.0403 no . .
H16B H17A 2.6568 no . .
H16B H17B 2.2083 no . .
H17A H18A 2.2200 no . .
H17A H18B 2.5364 no . .
H17B H18A 2.8139 no . .
H17B H18B 2.2237 no . .
H19A H20A 2.8494 no . .
H19A H20B 2.3582 no . .
H19A H21A 2.9414 no . .
H19A H21B 2.5557 no . .
H19B H20A 2.3449 no . .
H19B H20B 2.3439 no . .
H19B H21A 3.5683 no . .
H19C H20A 2.3570 no . .
H19C H20B 2.8494 no . .
H19C H21A 2.4948 no . .
H19C H21B 3.0339 no . .
H20A H21A 2.3971 no . .
H20A H21A 2.9697 no . 2_575
H20A H21B 2.8611 no . .
H20A H21B 2.5258 no . 2_575
H20B H21A 2.8608 no . .
H20B H21A 2.5875 no . 2_575
H20B H21B 2.3502 no . .
H20B H21B 3.0588 no . 2_575
H21A H21A 2.8457 no . 2_575
H21A H21B 2.3548 no . 2_575
H21B H21B 2.8457 no . 2_575
Cl1 H14 3.0516 no . 2_666
Cl1 H15B 3.5741 no . 2_666
Cl1 H18A 3.3388 no . 1_545
Cl1 H18B 2.9310 no . 1_545
Cl2 H3 3.5199 no . 2_566
Cl2 H12 3.1589 no . 1_554
Cl3 H16B 3.3504 no . 1_456
Cl3 H19A 3.1854 no . 1_456
Cl3 H21A 3.5555 no . 2_576
Cl4 H19A 3.1598 no . 1_556
Cl4 H20B 3.4001 no . 1_556
Cl4 H21B 3.4049 no . 1_556
O1 H19B 3.0657 no . .
O2 H5 3.2434 no . 2_566
O2 H15B 2.7629 no . 1_455
O2 H16A 3.3498 no . 1_455
O3 H18A 2.7132 no . 2_676
O3 H20A 3.5442 no . 2_576
O4 H5 2.8101 no . 2_566
O4 H20A 3.4509 no . 2_576
O5 H15B 2.9275 no . 2_676
O5 H18A 2.7701 no . 2_676
C1 H5 3.5580 no . 2_566
C1 H19B 3.4407 no . .
C1 H20A 3.4042 no . .
C2 H19B 3.3496 no . .
C2 H20A 3.5591 no . .
C2 H20B 3.1522 no . .
C3 H7 3.5788 no . 2_566
C3 H19B 2.9852 no . .
C3 H20B 3.3413 no . .
C4 H7 3.3485 no . 2_566
C5 H7 3.4746 no . 2_566
C5 H12 3.0280 no . 1_554
C5 H18B 3.5792 no . 1_545
C6 H12 2.9935 no . 1_554
C7 H15B 3.3751 no . 1_455
C7 H16A 3.0071 no . 1_455
C7 H20B 3.3711 no . .
C8 H5 3.1080 no . 2_566
C8 H20A 3.0853 no . 2_576
C9 H5 3.3230 no . 2_566
C9 H20A 2.9422 no . 2_576
C10 H5 3.3227 no . 2_566
C10 H12 3.5613 no . 2_567
C10 H19C 3.0698 no . 2_576
C10 H20A 3.2242 no . 2_576
C10 H21A 3.2660 no . 2_576
C11 H12 3.5888 no . 2_567
C11 H19C 3.5126 no . 2_576
C11 H21A 2.9453 no . 2_576
C12 H20B 3.3074 no . 1_556
C12 H21A 3.0895 no . 2_576
C12 H21B 3.5285 no . 1_556
C13 H20B 3.4272 no . 1_556
C13 H21A 3.5024 no . 2_576
C13 H21B 2.9864 no . 1_556
C14 H17A 3.1429 no . 2_676
C14 H18A 3.4480 no . 2_676
C14 H20A 3.3850 no . 2_576
C14 H21B 3.0639 no . 1_556
C15 H7 3.0279 no . 1_655
C15 H18A 3.0476 no . 2_676
C16 H7 3.0521 no . 1_655
C16 H19B 3.3868 no . .
C17 H14 3.3197 no . 2_676
C17 H19B 3.5218 no . .
C17 H19C 3.5265 no . .
C17 H21B 3.1721 no . 2_675
C18 H14 3.1901 no . 2_676
C18 H15B 2.9987 no . 2_676
C19 H3 3.5617 no . .
C19 H16B 3.3427 no . .
C19 H17B 3.1534 no . .
C21 H17A 3.1027 no . 2_675
H3 Cl2 3.5199 no . 2_566
H3 C19 3.5617 no . .
H3 H19B 2.6757 no . .
H5 O2 3.2434 no . 2_566
H5 O4 2.8101 no . 2_566
H5 C1 3.5580 no . 2_566
H5 C8 3.1080 no . 2_566
H5 C9 3.3230 no . 2_566
H5 C10 3.3227 no . 2_566
H5 H10 3.0578 no . 2_566
H5 H12 3.0307 no . 1_554
H5 H18B 2.9269 no . 1_545
H7 C3 3.5788 no . 2_566
H7 C4 3.3485 no . 2_566
H7 C5 3.4746 no . 2_566
H7 C15 3.0279 no . 1_455
H7 C16 3.0521 no . 1_455
H7 H15A 3.2674 no . 1_455
H7 H15B 2.4484 no . 1_455
H7 H16A 2.4053 no . 1_455
H7 H16B 3.4062 no . 1_455
H10 H5 3.0578 no . 2_566
H10 H19C 2.8026 no . 2_576
H10 H20A 3.4712 no . 2_576
H12 Cl2 3.1589 no . 1_556
H12 C5 3.0280 no . 1_556
H12 C6 2.9935 no . 1_556
H12 C10 3.5613 no . 2_567
H12 C11 3.5888 no . 2_567
H12 H5 3.0307 no . 1_556
H12 H20B 3.1314 no . 1_556
H12 H21A 3.4312 no . 2_576
H14 Cl1 3.0516 no . 2_666
H14 C17 3.3197 no . 2_676
H14 C18 3.1901 no . 2_676
H14 H17A 2.6294 no . 2_676
H14 H18A 2.5823 no . 2_676
H14 H18B 3.3148 no . 2_676
H14 H21B 3.2460 no . 1_556
H15A H7 3.2674 no . 1_655
H15A H18A 3.2475 no . 2_676
H15B Cl1 3.5741 no . 2_666
H15B O2 2.7629 no . 1_655
H15B O5 2.9275 no . 2_676
H15B C7 3.3751 no . 1_655
H15B C18 2.9987 no . 2_676
H15B H7 2.4484 no . 1_655
H15B H18A 2.6772 no . 2_676
H15B H18B 2.9605 no . 2_676
H16A O2 3.3498 no . 1_655
H16A C7 3.0071 no . 1_655
H16A H7 2.4053 no . 1_655
H16A H20A 3.3907 no . 1_655
H16A H20B 3.4156 no . 1_655
H16A H21A 3.1941 no . 2_675
H16A H21B 3.3008 no . 2_675
H16B Cl3 3.3504 no . 1_654
H16B C19 3.3427 no . .
H16B H7 3.4062 no . 1_655
H16B H19B 2.5851 no . .
H16B H19C 3.4022 no . .
H17A C14 3.1429 no . 2_676
H17A C21 3.1027 no . 2_675
H17A H14 2.6294 no . 2_676
H17A H19A 3.2131 no . 2_675
H17A H20A 3.5499 no . 1_655
H17A H21A 3.0937 no . 2_675
H17A H21B 2.2730 no . 2_675
H17B C19 3.1534 no . .
H17B H19A 3.3155 no . 2_675
H17B H19B 2.8163 no . .
H17B H19C 2.6099 no . .
H17B H21B 3.4912 no . 2_675
H18A Cl1 3.3388 no . 1_565
H18A O3 2.7132 no . 2_676
H18A O5 2.7701 no . 2_676
H18A C14 3.4480 no . 2_676
H18A C15 3.0476 no . 2_676
H18A H14 2.5823 no . 2_676
H18A H15A 3.2475 no . 2_676
H18A H15B 2.6772 no . 2_676
H18B Cl1 2.9310 no . 1_565
H18B C5 3.5792 no . 1_565
H18B H5 2.9269 no . 1_565
H18B H14 3.3148 no . 2_676
H18B H15B 2.9605 no . 2_676
H19A Cl3 3.1854 no . 1_654
H19A Cl4 3.1598 no . 1_554
H19A H17A 3.2131 no . 2_675
H19A H17B 3.3155 no . 2_675
H19A H19C 3.2860 no . 2_675
H19B O1 3.0657 no . .
H19B C1 3.4407 no . .
H19B C2 3.3496 no . .
H19B C3 2.9852 no . .
H19B C16 3.3868 no . .
H19B C17 3.5218 no . .
H19B H3 2.6757 no . .
H19B H16B 2.5851 no . .
H19B H17B 2.8163 no . .
H19C C10 3.0698 no . 2_576
H19C C11 3.5126 no . 2_576
H19C C17 3.5265 no . .
H19C H10 2.8026 no . 2_576
H19C H16B 3.4022 no . .
H19C H17B 2.6099 no . .
H19C H19A 3.2860 no . 2_675
H19C H19C 3.1827 no . 2_675
H20A O3 3.5442 no . 2_576
H20A O4 3.4509 no . 2_576
H20A C1 3.4042 no . .
H20A C2 3.5591 no . .
H20A C8 3.0853 no . 2_576
H20A C9 2.9422 no . 2_576
H20A C10 3.2242 no . 2_576
H20A C14 3.3850 no . 2_576
H20A H10 3.4712 no . 2_576
H20A H16A 3.3907 no . 1_455
H20A H17A 3.5499 no . 1_455
H20B Cl4 3.4001 no . 1_554
H20B C2 3.1522 no . .
H20B C3 3.3413 no . .
H20B C7 3.3711 no . .
H20B C12 3.3074 no . 1_554
H20B C13 3.4272 no . 1_554
H20B H12 3.1314 no . 1_554
H20B H16A 3.4156 no . 1_455
H21A Cl3 3.5555 no . 2_576
H21A C10 3.2660 no . 2_576
H21A C11 2.9453 no . 2_576
H21A C12 3.0895 no . 2_576
H21A C13 3.5024 no . 2_576
H21A H12 3.4312 no . 2_576
H21A H16A 3.1941 no . 2_675
H21A H17A 3.0937 no . 2_675
H21B Cl4 3.4049 no . 1_554
H21B C12 3.5285 no . 1_554
H21B C13 2.9864 no . 1_554
H21B C14 3.0639 no . 1_554
H21B C17 3.1721 no . 2_675
H21B H14 3.2460 no . 1_554
H21B H16A 3.3008 no . 2_675
H21B H17A 2.2730 no . 2_675
H21B H17B 3.4912 no . 2_675

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

#==============================================================================
# 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(m-ClPhCO2)4(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1041324'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H32 Cl4 O10 Ru2'
_chemical_formula_moiety         'C36 H32 Cl4 O10 Ru2'
_chemical_formula_weight         968.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   8.9314(9)
_cell_length_b                   19.650(2)
_cell_length_c                   11.0250(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.7973(15)
_cell_angle_gamma                90.0000
_cell_volume                     1886.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6883
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.81
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.094
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.00
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   none

#==============================================================================
# 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            12253
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3249
_reflns_number_gt                3158
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0819
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3249
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0261P)²+3.8130P] 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         0.870
_refine_diff_density_min         -0.700
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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 0.89811(2) 0.466331(10) 0.959320(18) 0.00688(10) Uani 1.0 4 d . . .
Cl1 Cl 1.07454(10) 0.36418(4) 0.37198(7) 0.0279(2) Uani 1.0 4 d . . .
Cl2 Cl 1.68016(9) 0.28678(4) 1.32094(8) 0.0307(2) Uani 1.0 4 d . . .
O1 O 0.9774(3) 0.45677(9) 0.79779(18) 0.0116(4) Uani 1.0 4 d . . .
O2 O 0.8218(3) 0.47569(9) 1.12226(19) 0.0123(4) Uani 1.0 4 d . . .
O3 O 1.0234(2) 0.38131(9) 1.02914(18) 0.0113(4) Uani 1.0 4 d . . .
O4 O 0.7750(2) 0.55225(10) 0.88851(18) 0.0118(4) Uani 1.0 4 d . . .
O5 O 0.6865(3) 0.39674(10) 0.88749(18) 0.0139(4) Uani 1.0 4 d . . .
C1 C 1.0988(3) 0.48837(13) 0.7905(3) 0.0113(6) Uani 1.0 4 d . . .
C2 C 1.1537(3) 0.48282(14) 0.6727(3) 0.0120(6) Uani 1.0 4 d . . .
C3 C 1.0957(4) 0.43188(14) 0.5873(3) 0.0143(6) Uani 1.0 4 d . . .
C4 C 1.1487(4) 0.42752(15) 0.4786(3) 0.0167(6) Uani 1.0 4 d . . .
C5 C 1.2550(4) 0.47284(15) 0.4510(3) 0.0190(7) Uani 1.0 4 d . . .
C6 C 1.3111(4) 0.52376(16) 0.5363(3) 0.0197(7) Uani 1.0 4 d . . .
C7 C 1.2623(4) 0.52839(14) 0.6470(3) 0.0162(7) Uani 1.0 4 d . . .
C8 C 1.1614(4) 0.39011(14) 1.0910(3) 0.0111(6) Uani 1.0 4 d . . .
C9 C 1.2507(4) 0.32847(14) 1.1404(3) 0.0114(6) Uani 1.0 4 d . . .
C10 C 1.4044(4) 0.33583(14) 1.2022(3) 0.0146(6) Uani 1.0 4 d . . .
C11 C 1.4863(4) 0.27842(15) 1.2492(3) 0.0183(7) Uani 1.0 4 d . . .
C12 C 1.4198(4) 0.21427(15) 1.2397(3) 0.0200(7) Uani 1.0 4 d . . .
C13 C 1.2676(4) 0.20759(15) 1.1771(3) 0.0210(7) Uani 1.0 4 d . . .
C14 C 1.1833(4) 0.26457(14) 1.1273(3) 0.0162(6) Uani 1.0 4 d . . .
C15 C 0.6723(4) 0.33683(14) 0.9613(3) 0.0174(6) Uani 1.0 4 d . . .
C16 C 0.5110(4) 0.31137(15) 0.9090(3) 0.0177(6) Uani 1.0 4 d . . .
C17 C 0.4226(4) 0.37729(17) 0.8725(4) 0.0296(8) Uani 1.0 4 d . . .
C18 C 0.5360(4) 0.42428(18) 0.8380(5) 0.0383(10) Uani 1.0 4 d . . .
H3 H 1.0211 0.4007 0.6033 0.0171 Uiso 1.0 4 calc R . .
H5 H 1.2888 0.4692 0.3754 0.0228 Uiso 1.0 4 calc R . .
H6 H 1.3833 0.5556 0.5187 0.0236 Uiso 1.0 4 calc R . .
H7 H 1.3031 0.5628 0.7056 0.0195 Uiso 1.0 4 calc R . .
H10 H 1.4515 0.3794 1.2117 0.0175 Uiso 1.0 4 calc R . .
H12 H 1.4773 0.1757 1.2755 0.0240 Uiso 1.0 4 calc R . .
H13 H 1.2208 0.1639 1.1682 0.0252 Uiso 1.0 4 calc R . .
H14 H 1.0793 0.2596 1.0842 0.0194 Uiso 1.0 4 calc R . .
H15A H 0.6862 0.3487 1.0503 0.0208 Uiso 1.0 4 calc R . .
H15B H 0.7492 0.3020 0.9523 0.0208 Uiso 1.0 4 calc R . .
H16A H 0.4704 0.2861 0.9724 0.0213 Uiso 1.0 4 calc R . .
H16B H 0.5072 0.2817 0.8357 0.0213 Uiso 1.0 4 calc R . .
H17A H 0.3349 0.3698 0.8013 0.0356 Uiso 1.0 4 calc R . .
H17B H 0.3835 0.3957 0.9432 0.0356 Uiso 1.0 4 calc R . .
H18A H 0.5179 0.4283 0.7464 0.0460 Uiso 1.0 4 calc R . .
H18B H 0.5268 0.4701 0.8732 0.0460 Uiso 1.0 4 calc R . .



#==============================================================================
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2682(3) yes . 3_767
Ru1 O1 2.066(3) yes . .
Ru1 O2 2.066(3) yes . .
Ru1 O3 2.0627(18) yes . .
Ru1 O4 2.0711(19) yes . .
Ru1 O5 2.3254(19) yes . .
Cl1 C4 1.739(3) yes . .
Cl2 C11 1.745(3) yes . .
O1 C1 1.268(4) yes . .
O2 C1 1.274(3) yes . 3_767
O3 C8 1.281(3) yes . .
O4 C8 1.265(4) yes . 3_767
O5 C15 1.452(4) yes . .
O5 C18 1.439(4) yes . .
C1 C2 1.490(5) yes . .
C2 C3 1.393(4) yes . .
C2 C7 1.395(5) yes . .
C3 C4 1.385(5) yes . .
C4 C5 1.384(5) yes . .
C5 C6 1.388(5) yes . .
C6 C7 1.386(5) yes . .
C8 C9 1.486(4) yes . .
C9 C10 1.398(4) yes . .
C9 C14 1.386(4) yes . .
C10 C11 1.381(4) yes . .
C11 C12 1.387(5) yes . .
C12 C13 1.388(5) yes . .
C13 C14 1.393(4) yes . .
C15 C16 1.513(4) yes . .
C16 C17 1.524(5) yes . .
C17 C18 1.481(6) yes . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.76(5) yes 3_767 . .
Ru1 Ru1 O2 89.69(5) yes 3_767 . .
Ru1 Ru1 O3 90.19(5) yes 3_767 . .
Ru1 Ru1 O4 89.21(6) yes 3_767 . .
Ru1 Ru1 O5 176.66(6) yes 3_767 . .
O1 Ru1 O2 179.23(7) yes . . .
O1 Ru1 O3 89.24(8) yes . . .
O1 Ru1 O4 90.23(8) yes . . .
O1 Ru1 O5 93.49(8) yes . . .
O2 Ru1 O3 90.22(8) yes . . .
O2 Ru1 O4 90.30(8) yes . . .
O2 Ru1 O5 87.05(8) yes . . .
O3 Ru1 O4 179.20(8) yes . . .
O3 Ru1 O5 89.07(7) yes . . .
O4 Ru1 O5 91.56(7) yes . . .
Ru1 O1 C1 118.12(17) yes . . .
Ru1 O2 C1 118.02(19) yes . . 3_767
Ru1 O3 C8 117.89(17) yes . . .
Ru1 O4 C8 118.83(16) yes . . 3_767
Ru1 O5 C15 116.82(15) yes . . .
Ru1 O5 C18 121.88(18) yes . . .
C15 O5 C18 109.1(3) yes . . .
O1 C1 O2 124.4(3) yes . . 3_767
O1 C1 C2 118.0(3) yes . . .
O2 C1 C2 117.6(3) yes 3_767 . .
C1 C2 C3 119.8(3) yes . . .
C1 C2 C7 120.6(3) yes . . .
C3 C2 C7 119.6(3) yes . . .
C2 C3 C4 118.8(3) yes . . .
Cl1 C4 C3 118.5(3) yes . . .
Cl1 C4 C5 119.3(3) yes . . .
C3 C4 C5 122.2(3) yes . . .
C4 C5 C6 118.5(4) yes . . .
C5 C6 C7 120.5(3) yes . . .
C2 C7 C6 120.4(3) yes . . .
O3 C8 O4 123.9(3) yes . . 3_767
O3 C8 C9 117.4(3) yes . . .
O4 C8 C9 118.7(3) yes 3_767 . .
C8 C9 C10 118.9(3) yes . . .
C8 C9 C14 121.0(3) yes . . .
C10 C9 C14 120.1(3) yes . . .
C9 C10 C11 118.7(3) yes . . .
Cl2 C11 C10 118.9(3) yes . . .
Cl2 C11 C12 119.0(3) yes . . .
C10 C11 C12 122.1(3) yes . . .
C11 C12 C13 118.6(3) yes . . .
C12 C13 C14 120.3(3) yes . . .
C9 C14 C13 120.2(3) yes . . .
O5 C15 C16 104.4(3) yes . . .
C15 C16 C17 102.3(3) yes . . .
C16 C17 C18 104.7(3) yes . . .
O5 C18 C17 107.6(3) yes . . .
C2 C3 H3 120.585 no . . .
C4 C3 H3 120.590 no . . .
C4 C5 H5 120.762 no . . .
C6 C5 H5 120.758 no . . .
C5 C6 H6 119.766 no . . .
C7 C6 H6 119.773 no . . .
C2 C7 H7 119.823 no . . .
C6 C7 H7 119.823 no . . .
C9 C10 H10 120.673 no . . .
C11 C10 H10 120.677 no . . .
C11 C12 H12 120.691 no . . .
C13 C12 H12 120.693 no . . .
C12 C13 H13 119.846 no . . .
C14 C13 H13 119.841 no . . .
C9 C14 H14 119.897 no . . .
C13 C14 H14 119.915 no . . .
O5 C15 H15A 110.872 no . . .
O5 C15 H15B 110.869 no . . .
C16 C15 H15A 110.872 no . . .
C16 C15 H15B 110.884 no . . .
H15A C15 H15B 108.922 no . . .
C15 C16 H16A 111.306 no . . .
C15 C16 H16B 111.303 no . . .
C17 C16 H16A 111.309 no . . .
C17 C16 H16B 111.305 no . . .
H16A C16 H16B 109.198 no . . .
C16 C17 H17A 110.812 no . . .
C16 C17 H17B 110.814 no . . .
C18 C17 H17A 110.810 no . . .
C18 C17 H17B 110.809 no . . .
H17A C17 H17B 108.868 no . . .
O5 C18 H18A 110.186 no . . .
O5 C18 H18B 110.191 no . . .
C17 C18 H18A 110.181 no . . .
C17 C18 H18B 110.178 no . . .
H18A C18 H18B 108.492 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C3 2.798(4) no . .
O1 C8 3.537(3) no . .
O1 C8 3.573(4) no . 3_767
O2 C7 2.809(4) no . 3_767
O2 C8 3.551(4) no . .
O2 C8 3.558(4) no . 3_767
O2 C15 3.366(4) no . .
O3 C1 3.547(4) no . .
O3 C1 3.559(4) no . 3_767
O3 C14 2.791(4) no . .
O3 C15 3.181(4) no . .
O4 C1 3.535(4) no . .
O4 C1 3.558(4) no . 3_767
O4 C10 2.774(4) no . 3_767
O4 C18 3.265(4) no . .
C2 C5 2.795(5) no . .
C3 C6 2.785(5) no . .
C4 C7 2.751(4) no . .
C9 C12 2.790(4) no . .
C10 C13 2.787(4) no . .
C11 C14 2.755(4) no . .
Cl1 C1 3.574(3) no . 3_766
Cl1 C8 3.395(3) no . 1_554
Cl1 C9 3.356(4) no . 1_554
Cl1 C16 3.534(3) no . 4_554
Cl2 C14 3.519(3) no . 4_555
Cl2 C16 3.482(3) no . 4_655
O1 C5 3.350(4) no . 3_766
O1 C12 3.439(4) no . 4_454
O5 C13 3.294(4) no . 4_454
C1 Cl1 3.574(3) no . 3_766
C1 C17 3.576(4) no . 1_655
C2 C4 3.345(4) no . 3_766
C2 C17 3.547(5) no . 1_655
C3 C3 3.513(4) no . 3_766
C3 C4 3.497(4) no . 3_766
C3 C5 3.593(5) no . 3_766
C4 C2 3.345(4) no . 3_766
C4 C3 3.497(4) no . 3_766
C5 O1 3.350(4) no . 3_766
C5 C3 3.593(5) no . 3_766
C7 C18 3.510(5) no . 1_655
C8 Cl1 3.395(3) no . 1_556
C9 Cl1 3.356(4) no . 1_556
C10 C16 3.599(5) no . 1_655
C12 O1 3.439(4) no . 4_555
C13 O5 3.294(4) no . 4_555
C13 C15 3.533(5) no . 4_555
C14 Cl2 3.519(3) no . 4_454
C15 C13 3.533(5) no . 4_454
C16 Cl1 3.534(3) no . 4_455
C16 Cl2 3.482(3) no . 4_354
C16 C10 3.599(5) no . 1_455
C17 C1 3.576(4) no . 1_455
C17 C2 3.547(5) no . 1_455
C18 C7 3.510(5) no . 1_455
Ru1 H15A 3.2814 no . .
Ru1 H15B 3.4867 no . .
Ru1 H18B 3.2418 no . .
Cl1 H3 2.7904 no . .
Cl1 H5 2.8089 no . .
Cl2 H10 2.8009 no . .
Cl2 H12 2.8096 no . .
O1 H3 2.5170 no . .
O2 H7 2.5214 no . 3_767
O2 H15A 2.8093 no . .
O2 H18B 3.3598 no . .
O3 H14 2.4899 no . .
O3 H15A 3.1377 no . .
O3 H15B 2.8682 no . .
O4 H10 2.4749 no . 3_767
O4 H18A 3.4731 no . .
O4 H18B 2.7173 no . .
O5 H16A 3.1824 no . .
O5 H16B 2.7558 no . .
O5 H17A 3.1180 no . .
O5 H17B 2.9045 no . .
C1 H3 2.6601 no . .
C1 H7 2.6650 no . .
C2 H6 3.2685 no . .
C3 H5 3.2795 no . .
C3 H7 3.2676 no . .
C4 H6 3.2424 no . .
C5 H3 3.2782 no . .
C5 H7 3.2635 no . .
C7 H3 3.2725 no . .
C7 H5 3.2689 no . .
C8 H10 2.6465 no . .
C8 H14 2.6630 no . .
C9 H13 3.2640 no . .
C10 H12 3.2772 no . .
C10 H14 3.2697 no . .
C11 H13 3.2474 no . .
C12 H10 3.2783 no . .
C12 H14 3.2673 no . .
C14 H10 3.2727 no . .
C14 H12 3.2725 no . .
C15 H17A 3.2025 no . .
C15 H17B 2.7932 no . .
C15 H18A 3.0490 no . .
C15 H18B 2.9874 no . .
C16 H18A 2.9231 no . .
C16 H18B 3.1500 no . .
C17 H15A 2.7670 no . .
C17 H15B 3.2145 no . .
C18 H15A 2.8441 no . .
C18 H15B 3.1499 no . .
C18 H16A 3.2088 no . .
C18 H16B 2.8130 no . .
H5 H6 2.3459 no . .
H6 H7 2.3305 no . .
H7 H15A 3.1879 no . 3_767
H10 H18B 3.1213 no . 3_767
H12 H13 2.3456 no . .
H13 H14 2.3390 no . .
H14 H15B 3.0987 no . .
H15A H16A 2.2882 no . .
H15A H16B 2.8658 no . .
H15A H17B 2.8535 no . .
H15A H18B 3.2080 no . .
H15B H16A 2.5672 no . .
H15B H16B 2.2918 no . .
H16A H17A 2.5919 no . .
H16A H17B 2.2874 no . .
H16B H17A 2.2910 no . .
H16B H17B 2.8667 no . .
H16B H18A 3.0530 no . .
H17A H18A 2.1903 no . .
H17A H18B 2.6166 no . .
H17B H18A 2.7769 no . .
H17B H18B 2.1928 no . .
Cl1 H7 3.5904 no . 3_766
Cl1 H16A 3.3565 no . 4_554
Cl1 H16B 2.9383 no . 4_554
Cl2 H7 2.9776 no . 3_867
Cl2 H14 3.3506 no . 4_555
Cl2 H15A 3.2341 no . 1_655
Cl2 H16A 3.1050 no . 4_655
Cl2 H16B 3.1870 no . 4_655
Cl2 H17A 3.3992 no . 4_655
O1 H5 3.0663 no . 3_766
O1 H12 2.6153 no . 4_454
O1 H13 3.3868 no . 4_454
O2 H17A 3.5228 no . 3_667
O2 H17B 3.1121 no . 3_667
O2 H18B 3.3018 no . 3_667
O3 H12 2.9561 no . 4_454
O3 H17B 3.5593 no . 1_655
O4 H5 2.8695 no . 3_766
O4 H17B 2.7669 no . 3_667
O5 H12 3.4238 no . 4_454
O5 H13 2.7733 no . 4_454
C1 H12 3.3947 no . 4_454
C1 H17A 3.1269 no . 1_655
C1 H17B 3.2739 no . 1_655
C2 H17A 2.9232 no . 1_655
C2 H18A 3.3491 no . 1_655
C2 H18B 3.5765 no . 1_655
C3 H12 3.2960 no . 4_454
C3 H17A 3.0633 no . 1_655
C5 H3 3.4586 no . 3_766
C5 H6 3.2223 no . 3_866
C6 H3 3.3693 no . 3_766
C6 H5 3.4927 no . 3_866
C6 H6 3.3146 no . 3_866
C6 H13 3.5306 no . 2_756
C6 H18A 3.2250 no . 1_655
C7 H3 3.5875 no . 3_766
C7 H10 3.2367 no . 3_867
C7 H17A 3.5410 no . 1_655
C7 H18A 3.0280 no . 1_655
C7 H18B 3.2412 no . 1_655
C8 H5 3.4589 no . 1_556
C8 H17B 2.8342 no . 1_655
C9 H16A 3.0961 no . 1_655
C9 H17B 3.0035 no . 1_655
C10 H5 3.5289 no . 1_556
C10 H7 3.2635 no . 3_867
C10 H15A 3.3277 no . 1_655
C10 H16A 2.8956 no . 1_655
C10 H17B 3.0556 no . 1_655
C11 H15A 3.4113 no . 1_655
C11 H16A 3.0266 no . 1_655
C12 H3 2.9642 no . 4_555
C12 H15B 3.0823 no . 4_555
C12 H16A 3.3872 no . 1_655
C13 H3 3.3363 no . 4_555
C13 H15B 3.0807 no . 4_555
C13 H16A 3.5445 no . 1_655
C13 H16B 3.2120 no . 4_555
C14 H16A 3.4073 no . 1_655
C14 H16B 3.1914 no . 4_555
C15 H13 3.3540 no . 4_454
C18 H7 3.5386 no . 1_455
C18 H13 3.2564 no . 4_454
H3 C5 3.4586 no . 3_766
H3 C6 3.3693 no . 3_766
H3 C7 3.5875 no . 3_766
H3 C12 2.9642 no . 4_454
H3 C13 3.3363 no . 4_454
H3 H12 2.5177 no . 4_454
H3 H13 3.1891 no . 4_454
H3 H17A 3.2055 no . 1_655
H5 O1 3.0663 no . 3_766
H5 O4 2.8695 no . 3_766
H5 C6 3.4927 no . 3_866
H5 C8 3.4589 no . 1_554
H5 C10 3.5289 no . 1_554
H5 H6 2.9434 no . 3_866
H5 H10 3.1052 no . 1_554
H5 H18A 3.1414 no . 3_766
H6 C5 3.2223 no . 3_866
H6 C6 3.3146 no . 3_866
H6 H5 2.9434 no . 3_866
H6 H6 3.1110 no . 3_866
H6 H10 3.2704 no . 3_867
H6 H13 2.9643 no . 2_756
H6 H18A 3.5598 no . 1_655
H6 H18A 3.2504 no . 3_766
H7 Cl1 3.5904 no . 3_766
H7 Cl2 2.9776 no . 3_867
H7 C10 3.2635 no . 3_867
H7 C18 3.5386 no . 1_655
H7 H10 2.4573 no . 3_867
H7 H18A 3.2371 no . 1_655
H7 H18B 3.0152 no . 1_655
H10 C7 3.2367 no . 3_867
H10 H5 3.1052 no . 1_556
H10 H6 3.2704 no . 3_867
H10 H7 2.4573 no . 3_867
H10 H15A 3.0949 no . 1_655
H10 H16A 3.2484 no . 1_655
H10 H17B 2.9051 no . 1_655
H12 O1 2.6153 no . 4_555
H12 O3 2.9561 no . 4_555
H12 O5 3.4238 no . 4_555
H12 C1 3.3947 no . 4_555
H12 C3 3.2960 no . 4_555
H12 H3 2.5177 no . 4_555
H12 H14 3.5576 no . 4_555
H12 H15B 3.1472 no . 4_555
H12 H17A 3.2678 no . 4_655
H13 O1 3.3868 no . 4_555
H13 O5 2.7733 no . 4_555
H13 C6 3.5306 no . 2_746
H13 C15 3.3540 no . 4_555
H13 C18 3.2564 no . 4_555
H13 H3 3.1891 no . 4_555
H13 H6 2.9643 no . 2_746
H13 H15B 3.1583 no . 4_555
H13 H16B 3.1232 no . 4_555
H13 H18A 2.8300 no . 4_555
H14 Cl2 3.3506 no . 4_454
H14 H12 3.5576 no . 4_454
H14 H16B 3.0915 no . 4_555
H15A Cl2 3.2341 no . 1_455
H15A C10 3.3277 no . 1_455
H15A C11 3.4113 no . 1_455
H15A H10 3.0949 no . 1_455
H15B C12 3.0823 no . 4_454
H15B C13 3.0807 no . 4_454
H15B H12 3.1472 no . 4_454
H15B H13 3.1583 no . 4_454
H16A Cl1 3.3565 no . 4_455
H16A Cl2 3.1050 no . 4_354
H16A C9 3.0961 no . 1_455
H16A C10 2.8956 no . 1_455
H16A C11 3.0266 no . 1_455
H16A C12 3.3872 no . 1_455
H16A C13 3.5445 no . 1_455
H16A C14 3.4073 no . 1_455
H16A H10 3.2484 no . 1_455
H16B Cl1 2.9383 no . 4_455
H16B Cl2 3.1870 no . 4_354
H16B C13 3.2120 no . 4_454
H16B C14 3.1914 no . 4_454
H16B H13 3.1232 no . 4_454
H16B H14 3.0915 no . 4_454
H17A Cl2 3.3992 no . 4_354
H17A O2 3.5228 no . 3_667
H17A C1 3.1269 no . 1_455
H17A C2 2.9232 no . 1_455
H17A C3 3.0633 no . 1_455
H17A C7 3.5410 no . 1_455
H17A H3 3.2055 no . 1_455
H17A H12 3.2678 no . 4_354
H17B O2 3.1121 no . 3_667
H17B O3 3.5593 no . 1_455
H17B O4 2.7669 no . 3_667
H17B C1 3.2739 no . 1_455
H17B C8 2.8342 no . 1_455
H17B C9 3.0035 no . 1_455
H17B C10 3.0556 no . 1_455
H17B H10 2.9051 no . 1_455
H17B H18B 3.3142 no . 3_667
H18A C2 3.3491 no . 1_455
H18A C6 3.2250 no . 1_455
H18A C7 3.0280 no . 1_455
H18A H5 3.1414 no . 3_766
H18A H6 3.5598 no . 1_455
H18A H6 3.2504 no . 3_766
H18A H7 3.2371 no . 1_455
H18A H13 2.8300 no . 4_454
H18B O2 3.3018 no . 3_667
H18B C2 3.5765 no . 1_455
H18B C7 3.2412 no . 1_455
H18B H7 3.0152 no . 1_455
H18B H17B 3.3142 no . 3_667
H18B H18B 3.1665 no . 3_667

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

#==============================================================================
# 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-p-Cl
_database_code_depnum_ccdc_archive 'CCDC 1041325'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C44 H48 Cl4 O12 Ru2'
_chemical_formula_moiety         'C44 H48 Cl4 O12 Ru2'
_chemical_formula_weight         1112.81
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2925(11)
_cell_length_b                   13.8331(13)
_cell_length_c                   15.0599(15)
_cell_angle_alpha                71.143(5)
_cell_angle_beta                 71.494(5)
_cell_angle_gamma                71.502(6)
_cell_volume                     2231.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8029
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      31.07
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.087
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128.00
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.918

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

_diffrn_ambient_temperature      93
_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 14.629
_diffrn_reflns_number            15098
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7675
_reflns_number_gt                7208
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1503
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7674
_refine_ls_number_parameters     594
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0749P)²+6.0988P] 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         1.430
_refine_diff_density_min         -1.620
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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 -0.01871(3) 0.58902(3) 0.98219(2) 0.02252(13) Uani 1.0 2 d . . .
Ru2 Ru -0.01600(3) 0.91803(2) 0.52579(2) 0.02308(13) Uani 1.0 2 d . . .
Cl1 Cl -0.61051(10) 0.54613(10) 0.80677(8) 0.0366(3) Uani 1.0 2 d . . .
Cl2 Cl 0.3888(14) 0.5083(15) 0.4086(11) 0.041(7) Uani 0.3700 2 d . . .
Cl3 Cl 0.4223(11) 0.5152(14) 0.4192(11) 0.030(3) Uani 0.3700 2 d . . .
Cl4 Cl 0.363(3) 0.4899(17) 0.405(2) 0.031(4) Uani 0.2600 2 d . . .
Cl5 Cl 0.35956(13) 0.84935(10) 0.95473(10) 0.0437(4) Uani 1.0 2 d . . .
Cl6 Cl 0.62459(12) 0.78513(14) 0.07725(10) 0.0543(4) Uani 1.0 2 d . . .
O1 O -0.1692(3) 0.6006(3) 0.9425(2) 0.0263(7) Uani 1.0 2 d . . .
O2 O -0.1333(3) 0.4239(3) 0.9786(2) 0.0263(7) Uani 1.0 2 d . . .
O3 O 0.0771(3) 0.5914(3) 0.8418(2) 0.0263(7) Uani 1.0 2 d . . .
O4 O 0.1138(3) 0.4152(3) 0.8775(2) 0.0263(7) Uani 1.0 2 d . . .
O5 O 0.0758(3) 0.8804(3) 0.6302(2) 0.0262(7) Uani 1.0 2 d . . .
O6 O 0.1082(3) 1.0428(3) 0.5790(3) 0.0273(7) Uani 1.0 2 d . . .
O7 O 0.1380(3) 0.8679(3) 0.4280(3) 0.0282(7) Uani 1.0 2 d . . .
O8 O 0.1691(3) 1.0311(3) 0.3759(3) 0.0277(7) Uani 1.0 2 d . . .
O9 O -0.0595(3) 0.7711(3) 0.9464(3) 0.0337(8) Uani 1.0 2 d . . .
O10 O -0.0473(3) 0.7511(3) 0.5792(3) 0.0315(7) Uani 1.0 2 d . . .
O11 O 0.0587(7) 0.2350(7) 0.7379(6) 0.108(3) Uani 1.0 2 d . . .
O12 O 0.6235(5) 0.8277(4) 0.4636(4) 0.0427(12) Uiso 0.7000 2 d . . .
O13 O 0.3330(9) 0.8707(8) 0.4993(7) 0.023(2) Uiso 0.3000 2 d . . .
C1 C -0.1937(4) 0.5156(4) 0.9489(3) 0.0248(9) Uani 1.0 2 d . . .
C2 C -0.3004(4) 0.5245(4) 0.9169(3) 0.0243(9) Uani 1.0 2 d . . .
C3 C -0.3656(4) 0.6230(4) 0.8753(3) 0.0279(10) Uani 1.0 2 d . . .
C4 C -0.4606(4) 0.6304(4) 0.8411(3) 0.0309(10) Uani 1.0 2 d . . .
C5 C -0.4919(4) 0.5391(4) 0.8503(3) 0.0297(10) Uani 1.0 2 d . . .
C6 C -0.4306(4) 0.4405(5) 0.8937(4) 0.0323(11) Uani 1.0 2 d . . .
C7 C -0.3348(4) 0.4348(4) 0.9261(3) 0.0298(10) Uani 1.0 2 d . . .
C8 C 0.1228(4) 0.5033(4) 0.8200(3) 0.0261(10) Uani 1.0 2 d . . .
C9 C 0.1916(4) 0.5047(4) 0.7183(3) 0.0277(10) Uani 1.0 2 d . . .
C10 C 0.1941(5) 0.5997(5) 0.6485(4) 0.0408(13) Uani 1.0 2 d . . .
C11 C 0.2554(6) 0.6016(5) 0.5548(4) 0.060(2) Uani 1.0 2 d . . .
C12 C 0.3157(6) 0.5068(5) 0.5302(4) 0.061(2) Uani 1.0 2 d . . .
C13 C 0.3151(6) 0.4114(5) 0.5975(4) 0.0497(16) Uani 1.0 2 d . . .
C14 C 0.2527(5) 0.4111(4) 0.6921(4) 0.0373(12) Uani 1.0 2 d . . .
C15 C 0.1176(4) 0.9508(4) 0.6351(3) 0.0274(10) Uani 1.0 2 d . . .
C16 C 0.1795(4) 0.9249(4) 0.7136(4) 0.0283(10) Uani 1.0 2 d . . .
C17 C 0.1858(4) 0.8278(4) 0.7810(4) 0.0285(10) Uani 1.0 2 d . . .
C18 C 0.2403(4) 0.8043(4) 0.8555(4) 0.0307(10) Uani 1.0 2 d . . .
C19 C 0.2904(5) 0.8783(4) 0.8613(4) 0.0343(11) Uani 1.0 2 d . . .
C20 C 0.2858(5) 0.9756(4) 0.7949(4) 0.0416(13) Uani 1.0 2 d . . .
C21 C 0.2295(5) 0.9984(4) 0.7214(4) 0.0371(12) Uani 1.0 2 d . . .
C22 C 0.1971(4) 0.9350(4) 0.3742(3) 0.0252(9) Uani 1.0 2 d . . .
C23 C 0.3062(4) 0.8989(4) 0.3019(3) 0.0274(10) Uani 1.0 2 d . . .
C24 C 0.3663(4) 0.9708(4) 0.2316(4) 0.0348(11) Uani 1.0 2 d . . .
C25 C 0.4649(4) 0.9364(5) 0.1613(4) 0.0397(13) Uani 1.0 2 d . . .
C26 C 0.5022(4) 0.8305(5) 0.1641(4) 0.0375(12) Uani 1.0 2 d . . .
C27 C 0.4454(5) 0.7577(4) 0.2351(4) 0.0351(11) Uani 1.0 2 d . . .
C28 C 0.3466(4) 0.7924(4) 0.3024(4) 0.0303(10) Uani 1.0 2 d . . .
C29 C -0.1228(5) 0.8424(4) 0.8745(4) 0.0333(11) Uani 1.0 2 d . . .
C30 C -0.1532(6) 0.9504(5) 0.8920(6) 0.0621(19) Uani 1.0 2 d . . .
C31 C -0.0754(7) 0.9379(6) 0.9583(7) 0.071(3) Uani 1.0 2 d . . .
C32 C -0.0623(5) 0.8251(5) 1.0142(4) 0.0453(14) Uani 1.0 2 d . . .
C33 C -0.1236(5) 0.7144(4) 0.6723(4) 0.0381(12) Uani 1.0 2 d . . .
C34 C -0.1288(7) 0.6088(6) 0.6741(5) 0.0334(15) Uani 0.7000 2 d . . .
C35 C -0.0664(9) 0.5985(7) 0.5700(6) 0.049(3) Uani 0.7000 2 d . . .
C36 C -0.0612(5) 0.7056(4) 0.5106(4) 0.0403(12) Uani 1.0 2 d . . .
C37 C -0.2372(17) 0.724(3) 0.6240(15) 0.062(7) Uani 0.3000 2 d . . .
C38 C -0.1830(18) 0.703(2) 0.5224(14) 0.057(6) Uani 0.3000 2 d . . .
C39 C -0.0222(8) 0.1657(7) 0.7809(7) 0.080(3) Uani 1.0 2 d . . .
C40 C -0.1354(8) 0.2376(6) 0.8028(8) 0.082(3) Uani 1.0 2 d . . .
C41 C -0.1380(8) 0.3381(7) 0.7254(8) 0.106(4) Uani 1.0 2 d . . .
C42 C -0.0091(8) 0.3401(9) 0.7221(8) 0.098(4) Uani 1.0 2 d . . .
C43 C 0.5940(9) 0.7939(7) 0.5666(7) 0.053(2) Uiso 0.7000 2 d . . .
C44 C 0.4649(13) 0.8183(12) 0.6033(10) 0.043(3) Uiso 0.4300 2 d . . .
C45 C 0.4247(15) 0.8237(14) 0.5112(11) 0.040(4) Uiso 0.3500 2 d . . .
C46 C 0.5207(8) 0.8702(6) 0.4285(6) 0.0409(17) Uiso 0.7000 2 d . . .
C47 C 0.3926(13) 0.7670(11) 0.5419(10) 0.023(3) Uiso 0.3000 2 d . . .
C48 C 0.4755(12) 0.7825(11) 0.5841(9) 0.055(3) Uiso 0.5700 2 d . . .
C49 C 0.5316(17) 0.8708(14) 0.4872(13) 0.040(4) Uiso 0.3000 2 d . . .
C50 C 0.4132(15) 0.9397(13) 0.4687(12) 0.034(4) Uiso 0.3000 2 d . . .
C51 C 0.4096(15) 0.8803(14) 0.5162(12) 0.040(4) Uiso 0.3500 2 d . . .
H3 H -0.3444 0.6852 0.8706 0.0334 Uiso 1.0 2 calc R . .
H4 H -0.5038 0.6970 0.8117 0.0371 Uiso 1.0 2 calc R . .
H6 H -0.4541 0.3787 0.9010 0.0388 Uiso 1.0 2 calc R . .
H7 H -0.2916 0.3681 0.9552 0.0358 Uiso 1.0 2 calc R . .
H10 H 0.1527 0.6640 0.6662 0.0490 Uiso 1.0 2 calc R . .
H11 H 0.2567 0.6666 0.5076 0.0715 Uiso 1.0 2 calc R . .
H13 H 0.3566 0.3473 0.5793 0.0596 Uiso 1.0 2 calc R . .
H14 H 0.2519 0.3462 0.7394 0.0448 Uiso 1.0 2 calc R . .
H17 H 0.1524 0.7773 0.7757 0.0342 Uiso 1.0 2 calc R . .
H18 H 0.2434 0.7385 0.9020 0.0368 Uiso 1.0 2 calc R . .
H20 H 0.3206 1.0254 0.7997 0.0499 Uiso 1.0 2 calc R . .
H21 H 0.2249 1.0649 0.6759 0.0445 Uiso 1.0 2 calc R . .
H24 H 0.3402 1.0433 0.2313 0.0417 Uiso 1.0 2 calc R . .
H25 H 0.5055 0.9851 0.1126 0.0476 Uiso 1.0 2 calc R . .
H27 H 0.4743 0.6848 0.2373 0.0421 Uiso 1.0 2 calc R . .
H28 H 0.3054 0.7432 0.3498 0.0364 Uiso 1.0 2 calc R . .
H29A H -0.1956 0.8213 0.8817 0.0400 Uiso 1.0 2 calc R . .
H29B H -0.0727 0.8417 0.8086 0.0400 Uiso 1.0 2 calc R . .
H30A H -0.2380 0.9715 0.9237 0.0746 Uiso 1.0 2 calc R . .
H30B H -0.1347 1.0035 0.8306 0.0746 Uiso 1.0 2 calc R . .
H31A H 0.0024 0.9523 0.9203 0.0847 Uiso 1.0 2 calc R . .
H31B H -0.1139 0.9859 1.0019 0.0847 Uiso 1.0 2 calc R . .
H32A H 0.0117 0.7983 1.0367 0.0544 Uiso 1.0 2 calc R . .
H32B H -0.1300 0.8168 1.0709 0.0544 Uiso 1.0 2 calc R . .
H39A H -0.0204 0.1276 0.7347 0.0958 Uiso 1.0 2 calc R . .
H39B H -0.0029 0.1140 0.8402 0.0958 Uiso 1.0 2 calc R . .
H40A H -0.1484 0.2517 0.8662 0.0986 Uiso 1.0 2 calc R . .
H40B H -0.1991 0.2062 0.8062 0.0986 Uiso 1.0 2 calc R . .
H41A H -0.1992 0.3984 0.7461 0.1278 Uiso 1.0 2 calc R . .
H41B H -0.1452 0.3318 0.6639 0.1278 Uiso 1.0 2 calc R . .
H42A H 0.0262 0.3820 0.6584 0.1173 Uiso 1.0 2 calc R . .
H42B H -0.0113 0.3723 0.7728 0.1173 Uiso 1.0 2 calc R . .



#==============================================================================
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2691(6) yes . 2_567
Ru1 O1 2.063(4) yes . .
Ru1 O2 2.072(4) yes . 2_567
Ru1 O3 2.063(3) yes . .
Ru1 O4 2.057(3) yes . 2_567
Ru1 O9 2.320(4) yes . .
Ru2 Ru2 2.2659(5) yes . 2_576
Ru2 O5 2.059(4) yes . .
Ru2 O6 2.064(4) yes . 2_576
Ru2 O7 2.072(3) yes . .
Ru2 O8 2.073(3) yes . 2_576
Ru2 O10 2.301(4) yes . .
Cl1 C5 1.744(6) yes . .
Cl2 C12 1.761(16) yes . .
Cl3 Cl4 1.00(4) yes . .
Cl3 C12 1.762(14) yes . .
Cl4 C12 1.85(3) yes . .
Cl5 C19 1.744(7) yes . .
Cl6 C26 1.747(5) yes . .
O1 C1 1.271(7) yes . .
O2 C1 1.267(5) yes . .
O3 C8 1.270(6) yes . .
O4 C8 1.261(5) yes . .
O5 C15 1.269(7) yes . .
O6 C15 1.273(5) yes . .
O7 C22 1.271(6) yes . .
O8 C22 1.269(6) yes . .
O9 C29 1.452(6) yes . .
O9 C32 1.433(9) yes . .
O10 C33 1.452(6) yes . .
O10 C36 1.446(9) yes . .
O11 C39 1.457(14) yes . .
O11 C42 1.414(13) yes . .
O12 C43 1.427(11) yes . .
O12 C46 1.405(11) yes . .
O12 C49 1.101(18) yes . .
O13 C45 1.15(2) yes . .
O13 C47 1.429(15) yes . .
O13 C50 1.46(3) yes . .
O13 C51 1.11(3) yes . .
C1 C2 1.492(8) yes . .
C2 C3 1.402(6) yes . .
C2 C7 1.387(9) yes . .
C3 C4 1.382(8) yes . .
C4 C5 1.387(9) yes . .
C5 C6 1.393(7) yes . .
C6 C7 1.382(8) yes . .
C8 C9 1.495(6) yes . .
C9 C10 1.395(7) yes . .
C9 C14 1.385(8) yes . .
C10 C11 1.368(7) yes . .
C11 C12 1.390(9) yes . .
C12 C13 1.380(8) yes . .
C13 C14 1.387(7) yes . .
C15 C16 1.493(8) yes . .
C16 C17 1.394(6) yes . .
C16 C21 1.394(9) yes . .
C17 C18 1.385(8) yes . .
C18 C19 1.388(9) yes . .
C19 C20 1.390(7) yes . .
C20 C21 1.387(10) yes . .
C22 C23 1.494(6) yes . .
C23 C24 1.396(7) yes . .
C23 C28 1.396(7) yes . .
C24 C25 1.400(7) yes . .
C25 C26 1.380(9) yes . .
C26 C27 1.386(7) yes . .
C27 C28 1.377(7) yes . .
C29 C30 1.509(10) yes . .
C30 C31 1.527(14) yes . .
C31 C32 1.499(9) yes . .
C33 C34 1.473(10) yes . .
C33 C37 1.72(3) yes . .
C34 C35 1.543(11) yes . .
C34 C37 1.84(3) yes . .
C35 C36 1.472(10) yes . .
C35 C38 1.82(3) yes . .
C36 C38 1.46(3) yes . .
C37 C38 1.55(4) yes . .
C39 C40 1.440(11) yes . .
C40 C41 1.497(11) yes . .
C41 C42 1.579(15) yes . .
C43 C44 1.471(17) yes . .
C43 C48 1.446(19) yes . .
C43 C49 1.55(2) yes . .
C44 C45 1.59(3) yes . .
C44 C47 1.87(3) yes . .
C44 C48 0.61(3) yes . .
C44 C49 1.70(2) yes . .
C44 C51 1.55(3) yes . .
C45 C46 1.546(18) yes . .
C45 C47 0.91(3) yes . .
C45 C48 1.31(3) yes . .
C45 C49 1.54(3) yes . .
C45 C50 1.50(3) yes . .
C45 C51 0.77(3) yes . .
C46 C49 0.94(3) yes . .
C46 C50 1.450(17) yes . .
C46 C51 1.576(16) yes . .
C47 C48 1.46(3) yes . .
C47 C51 1.55(3) yes . .
C48 C49 1.68(2) yes . .
C48 C51 1.57(2) yes . .
C49 C50 1.52(3) yes . .
C49 C51 1.40(3) yes . .
C50 C51 0.90(3) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.95(9) yes 2_567 . .
Ru1 Ru1 O2 89.57(9) yes 2_567 . 2_567
Ru1 Ru1 O3 90.11(9) yes 2_567 . .
Ru1 Ru1 O4 89.25(9) yes 2_567 . 2_567
Ru1 Ru1 O9 179.29(9) yes 2_567 . .
O1 Ru1 O2 179.38(13) yes . . 2_567
O1 Ru1 O3 89.55(13) yes . . .
O1 Ru1 O4 90.46(13) yes . . 2_567
O1 Ru1 O9 89.47(14) yes . . .
O2 Ru1 O3 90.06(13) yes 2_567 . .
O2 Ru1 O4 89.93(13) yes 2_567 . 2_567
O2 Ru1 O9 91.02(14) yes 2_567 . .
O3 Ru1 O4 179.35(13) yes . . 2_567
O3 Ru1 O9 90.29(12) yes . . .
O4 Ru1 O9 90.35(12) yes 2_567 . .
Ru2 Ru2 O5 90.14(10) yes 2_576 . .
Ru2 Ru2 O6 89.37(10) yes 2_576 . 2_576
Ru2 Ru2 O7 89.58(10) yes 2_576 . .
Ru2 Ru2 O8 90.04(9) yes 2_576 . 2_576
Ru2 Ru2 O10 179.43(10) yes 2_576 . .
O5 Ru2 O6 179.48(13) yes . . 2_576
O5 Ru2 O7 90.90(13) yes . . .
O5 Ru2 O8 88.64(13) yes . . 2_576
O5 Ru2 O10 89.29(14) yes . . .
O6 Ru2 O7 89.28(13) yes 2_576 . .
O6 Ru2 O8 91.17(13) yes 2_576 . 2_576
O6 Ru2 O10 91.19(14) yes 2_576 . .
O7 Ru2 O8 179.41(17) yes . . 2_576
O7 Ru2 O10 90.38(12) yes . . .
O8 Ru2 O10 90.00(12) yes 2_576 . .
Cl4 Cl3 C12 78.8(17) yes . . .
Cl3 Cl4 C12 69(2) yes . . .
Ru1 O1 C1 117.7(3) yes . . .
Ru1 O2 C1 117.8(4) yes 2_567 . .
Ru1 O3 C8 117.1(3) yes . . .
Ru1 O4 C8 118.5(3) yes 2_567 . .
Ru2 O5 C15 117.8(3) yes . . .
Ru2 O6 C15 118.2(4) yes 2_576 . .
Ru2 O7 C22 118.0(3) yes . . .
Ru2 O8 C22 117.5(3) yes 2_576 . .
Ru1 O9 C29 124.9(4) yes . . .
Ru1 O9 C32 121.7(3) yes . . .
C29 O9 C32 110.1(4) yes . . .
Ru2 O10 C33 123.0(3) yes . . .
Ru2 O10 C36 118.3(3) yes . . .
C33 O10 C36 107.7(5) yes . . .
C39 O11 C42 108.2(7) yes . . .
C43 O12 C46 110.6(7) yes . . .
C43 O12 C49 74.2(11) yes . . .
C46 O12 C49 41.8(13) yes . . .
C45 O13 C47 39.5(12) yes . . .
C45 O13 C50 69.3(13) yes . . .
C45 O13 C51 39.8(15) yes . . .
C47 O13 C50 108.6(12) yes . . .
C47 O13 C51 74.4(13) yes . . .
C50 O13 C51 38.2(11) yes . . .
O1 C1 O2 125.0(5) yes . . .
O1 C1 C2 117.4(4) yes . . .
O2 C1 C2 117.6(5) yes . . .
C1 C2 C3 120.8(5) yes . . .
C1 C2 C7 120.2(4) yes . . .
C3 C2 C7 119.0(5) yes . . .
C2 C3 C4 120.5(6) yes . . .
C3 C4 C5 119.0(4) yes . . .
Cl1 C5 C4 119.9(4) yes . . .
Cl1 C5 C6 118.4(5) yes . . .
C4 C5 C6 121.7(5) yes . . .
C5 C6 C7 118.3(6) yes . . .
C2 C7 C6 121.4(5) yes . . .
O3 C8 O4 125.0(4) yes . . .
O3 C8 C9 117.3(4) yes . . .
O4 C8 C9 117.7(5) yes . . .
C8 C9 C10 120.6(5) yes . . .
C8 C9 C14 120.1(4) yes . . .
C10 C9 C14 119.3(4) yes . . .
C9 C10 C11 121.0(5) yes . . .
C10 C11 C12 118.8(5) yes . . .
Cl2 C12 Cl3 17.3(10) yes . . .
Cl2 C12 Cl4 15.4(12) yes . . .
Cl2 C12 C11 119.0(7) yes . . .
Cl2 C12 C13 119.2(8) yes . . .
Cl3 C12 Cl4 32.2(11) yes . . .
Cl3 C12 C11 115.9(8) yes . . .
Cl3 C12 C13 120.4(7) yes . . .
Cl4 C12 C11 124.3(8) yes . . .
Cl4 C12 C13 111.3(8) yes . . .
C11 C12 C13 121.8(5) yes . . .
C12 C13 C14 118.6(5) yes . . .
C9 C14 C13 120.6(5) yes . . .
O5 C15 O6 124.4(5) yes . . .
O5 C15 C16 117.7(4) yes . . .
O6 C15 C16 117.8(5) yes . . .
C15 C16 C17 120.3(5) yes . . .
C15 C16 C21 120.3(4) yes . . .
C17 C16 C21 119.4(5) yes . . .
C16 C17 C18 120.6(6) yes . . .
C17 C18 C19 119.0(5) yes . . .
Cl5 C19 C18 119.4(4) yes . . .
Cl5 C19 C20 119.0(6) yes . . .
C18 C19 C20 121.6(6) yes . . .
C19 C20 C21 118.7(7) yes . . .
C16 C21 C20 120.7(5) yes . . .
O7 C22 O8 124.9(4) yes . . .
O7 C22 C23 117.6(4) yes . . .
O8 C22 C23 117.5(4) yes . . .
C22 C23 C24 120.8(5) yes . . .
C22 C23 C28 119.8(4) yes . . .
C24 C23 C28 119.3(4) yes . . .
C23 C24 C25 120.1(5) yes . . .
C24 C25 C26 118.8(5) yes . . .
Cl6 C26 C25 120.0(4) yes . . .
Cl6 C26 C27 118.3(5) yes . . .
C25 C26 C27 121.7(5) yes . . .
C26 C27 C28 119.1(5) yes . . .
C23 C28 C27 120.8(5) yes . . .
O9 C29 C30 106.3(6) yes . . .
C29 C30 C31 103.8(6) yes . . .
C30 C31 C32 103.6(7) yes . . .
O9 C32 C31 104.1(6) yes . . .
O10 C33 C34 105.8(5) yes . . .
O10 C33 C37 94.2(7) yes . . .
C34 C33 C37 70.0(11) yes . . .
C33 C34 C35 103.8(6) yes . . .
C33 C34 C37 61.3(11) yes . . .
C35 C34 C37 88.2(8) yes . . .
C34 C35 C36 106.3(7) yes . . .
C34 C35 C38 91.5(8) yes . . .
C36 C35 C38 51.4(9) yes . . .
O10 C36 C35 100.8(6) yes . . .
O10 C36 C38 113.9(11) yes . . .
C35 C36 C38 76.7(11) yes . . .
C33 C37 C34 48.7(7) yes . . .
C33 C37 C38 108.2(14) yes . . .
C34 C37 C38 90.7(14) yes . . .
C35 C38 C36 51.8(8) yes . . .
C35 C38 C37 88.8(13) yes . . .
C36 C38 C37 99.1(19) yes . . .
O11 C39 C40 102.9(7) yes . . .
C39 C40 C41 109.1(7) yes . . .
C40 C41 C42 93.0(8) yes . . .
O11 C42 C41 107.7(9) yes . . .
O12 C43 C44 109.8(10) yes . . .
O12 C43 C48 100.6(10) yes . . .
O12 C43 C49 43.2(7) yes . . .
C44 C43 C48 24.2(10) yes . . .
C44 C43 C49 68.7(10) yes . . .
C48 C43 C49 68.4(10) yes . . .
C43 C44 C45 100.5(11) yes . . .
C43 C44 C47 111.4(12) yes . . .
C43 C44 C48 75.7(19) yes . . .
C43 C44 C49 57.8(9) yes . . .
C43 C44 C51 107.7(11) yes . . .
C45 C44 C47 29.1(9) yes . . .
C45 C44 C48 53.0(19) yes . . .
C45 C44 C49 55.6(12) yes . . .
C45 C44 C51 28.4(11) yes . . .
C47 C44 C48 40(2) yes . . .
C47 C44 C49 82.4(12) yes . . .
C47 C44 C51 53.1(11) yes . . .
C48 C44 C49 77.9(18) yes . . .
C48 C44 C51 81(2) yes . . .
C49 C44 C51 50.7(10) yes . . .
O13 C45 C44 121.7(15) yes . . .
O13 C45 C46 109.6(12) yes . . .
O13 C45 C47 87.2(18) yes . . .
O13 C45 C48 137.2(15) yes . . .
O13 C45 C49 125.1(16) yes . . .
O13 C45 C50 65.1(12) yes . . .
O13 C45 C51 67.2(19) yes . . .
C44 C45 C46 101.2(14) yes . . .
C44 C45 C47 93.0(17) yes . . .
C44 C45 C48 21.8(9) yes . . .
C44 C45 C49 66.0(13) yes . . .
C44 C45 C50 96.0(16) yes . . .
C44 C45 C51 73(2) yes . . .
C46 C45 C47 146.8(19) yes . . .
C46 C45 C48 103.1(14) yes . . .
C46 C45 C49 35.4(10) yes . . .
C46 C45 C50 56.8(9) yes . . .
C46 C45 C51 77.9(18) yes . . .
C47 C45 C48 79.7(17) yes . . .
C47 C45 C49 147.1(19) yes . . .
C47 C45 C50 151.5(19) yes . . .
C47 C45 C51 135(3) yes . . .
C48 C45 C49 71.9(14) yes . . .
C48 C45 C50 116(2) yes . . .
C48 C45 C51 94(3) yes . . .
C49 C45 C50 60.0(12) yes . . .
C49 C45 C51 65(2) yes . . .
C50 C45 C51 28.2(15) yes . . .
O12 C46 C45 104.3(9) yes . . .
O12 C46 C49 51.5(12) yes . . .
O12 C46 C50 126.5(12) yes . . .
O12 C46 C51 109.1(9) yes . . .
C45 C46 C49 71.9(15) yes . . .
C45 C46 C50 60.1(10) yes . . .
C45 C46 C51 28.5(11) yes . . .
C49 C46 C50 75.7(14) yes . . .
C49 C46 C51 61.5(15) yes . . .
C50 C46 C51 34.3(9) yes . . .
O13 C47 C44 92.2(12) yes . . .
O13 C47 C45 53.3(13) yes . . .
O13 C47 C48 105.0(13) yes . . .
O13 C47 C51 43.3(10) yes . . .
C44 C47 C45 57.9(17) yes . . .
C44 C47 C48 15.7(7) yes . . .
C44 C47 C51 52.7(10) yes . . .
C45 C47 C48 62.3(17) yes . . .
C45 C47 C51 20.4(13) yes . . .
C48 C47 C51 62.8(12) yes . . .
C43 C48 C44 80(3) yes . . .
C43 C48 C45 116.9(12) yes . . .
C43 C48 C47 144.8(12) yes . . .
C43 C48 C49 58.6(10) yes . . .
C43 C48 C51 107.5(11) yes . . .
C44 C48 C45 105(2) yes . . .
C44 C48 C47 124(3) yes . . .
C44 C48 C49 81.4(19) yes . . .
C44 C48 C51 76.3(19) yes . . .
C45 C48 C47 37.9(11) yes . . .
C45 C48 C49 60.3(13) yes . . .
C45 C48 C51 29.2(13) yes . . .
C47 C48 C49 96.9(12) yes . . .
C47 C48 C51 61.5(12) yes . . .
C49 C48 C51 50.7(10) yes . . .
O12 C49 C43 62.6(10) yes . . .
O12 C49 C44 113.7(13) yes . . .
O12 C49 C45 123.2(18) yes . . .
O12 C49 C46 86.7(16) yes . . .
O12 C49 C48 103.0(12) yes . . .
O12 C49 C50 152.8(19) yes . . .
O12 C49 C51 153(3) yes . . .
C43 C49 C44 53.5(8) yes . . .
C43 C49 C45 99.3(12) yes . . .
C43 C49 C46 137.8(18) yes . . .
C43 C49 C48 53.0(9) yes . . .
C43 C49 C50 143.8(14) yes . . .
C43 C49 C51 111.6(13) yes . . .
C44 C49 C45 58.3(11) yes . . .
C44 C49 C46 131(3) yes . . .
C44 C49 C48 20.8(9) yes . . .
C44 C49 C50 90.7(12) yes . . .
C44 C49 C51 58.8(11) yes . . .
C45 C49 C46 72.7(17) yes . . .
C45 C49 C48 47.8(10) yes . . .
C45 C49 C50 58.8(12) yes . . .
C45 C49 C51 29.8(12) yes . . .
C46 C49 C48 115(2) yes . . .
C46 C49 C50 67.5(15) yes . . .
C46 C49 C51 82.3(19) yes . . .
C48 C49 C50 96.0(13) yes . . .
C48 C49 C51 60.5(11) yes . . .
C50 C49 C51 35.7(10) yes . . .
O13 C50 C45 45.6(10) yes . . .
O13 C50 C46 99.2(13) yes . . .
O13 C50 C49 106.8(13) yes . . .
O13 C50 C51 49.3(18) yes . . .
C45 C50 C46 63.1(9) yes . . .
C45 C50 C49 61.2(12) yes . . .
C45 C50 C51 23.7(16) yes . . .
C46 C50 C49 36.7(10) yes . . .
C46 C50 C51 80.5(15) yes . . .
C49 C50 C51 64.7(16) yes . . .
O13 C51 C44 128.6(16) yes . . .
O13 C51 C45 73(3) yes . . .
O13 C51 C46 109.9(16) yes . . .
O13 C51 C47 62.4(13) yes . . .
O13 C51 C48 116.6(16) yes . . .
O13 C51 C49 145(2) yes . . .
O13 C51 C50 92(2) yes . . .
C44 C51 C45 78.8(19) yes . . .
C44 C51 C46 101.7(11) yes . . .
C44 C51 C47 74.2(12) yes . . .
C44 C51 C48 22.6(9) yes . . .
C44 C51 C49 70.5(13) yes . . .
C44 C51 C50 138(3) yes . . .
C45 C51 C46 73.6(16) yes . . .
C45 C51 C47 24.4(14) yes . . .
C45 C51 C48 56.4(18) yes . . .
C45 C51 C49 85(2) yes . . .
C45 C51 C50 128(3) yes . . .
C46 C51 C47 98.0(12) yes . . .
C46 C51 C48 91.0(10) yes . . .
C46 C51 C49 36.1(11) yes . . .
C46 C51 C50 65.2(13) yes . . .
C47 C51 C48 55.7(11) yes . . .
C47 C51 C49 105.9(14) yes . . .
C47 C51 C50 144(3) yes . . .
C48 C51 C49 68.8(11) yes . . .
C48 C51 C50 148(3) yes . . .
C49 C51 C50 79.6(18) yes . . .
C2 C3 H3 119.751 no . . .
C4 C3 H3 119.760 no . . .
C3 C4 H4 120.495 no . . .
C5 C4 H4 120.491 no . . .
C5 C6 H6 120.851 no . . .
C7 C6 H6 120.847 no . . .
C2 C7 H7 119.270 no . . .
C6 C7 H7 119.283 no . . .
C9 C10 H10 119.521 no . . .
C11 C10 H10 119.518 no . . .
C10 C11 H11 120.623 no . . .
C12 C11 H11 120.625 no . . .
C12 C13 H13 120.695 no . . .
C14 C13 H13 120.698 no . . .
C9 C14 H14 119.688 no . . .
C13 C14 H14 119.683 no . . .
C16 C17 H17 119.689 no . . .
C18 C17 H17 119.677 no . . .
C17 C18 H18 120.510 no . . .
C19 C18 H18 120.513 no . . .
C19 C20 H20 120.644 no . . .
C21 C20 H20 120.657 no . . .
C16 C21 H21 119.625 no . . .
C20 C21 H21 119.632 no . . .
C23 C24 H24 119.927 no . . .
C25 C24 H24 119.928 no . . .
C24 C25 H25 120.583 no . . .
C26 C25 H25 120.575 no . . .
C26 C27 H27 120.425 no . . .
C28 C27 H27 120.431 no . . .
C23 C28 H28 119.608 no . . .
C27 C28 H28 119.605 no . . .
O9 C29 H29A 110.457 no . . .
O9 C29 H29B 110.462 no . . .
C30 C29 H29A 110.465 no . . .
C30 C29 H29B 110.460 no . . .
H29A C29 H29B 108.654 no . . .
C29 C30 H30A 110.986 no . . .
C29 C30 H30B 110.996 no . . .
C31 C30 H30A 111.000 no . . .
C31 C30 H30B 110.998 no . . .
H30A C30 H30B 108.991 no . . .
C30 C31 H31A 111.045 no . . .
C30 C31 H31B 111.043 no . . .
C32 C31 H31A 111.044 no . . .
C32 C31 H31B 111.042 no . . .
H31A C31 H31B 109.019 no . . .
O9 C32 H32A 110.934 no . . .
O9 C32 H32B 110.938 no . . .
C31 C32 H32A 110.934 no . . .
C31 C32 H32B 110.938 no . . .
H32A C32 H32B 108.954 no . . .
O11 C39 H39A 111.182 no . . .
O11 C39 H39B 111.177 no . . .
C40 C39 H39A 111.185 no . . .
C40 C39 H39B 111.172 no . . .
H39A C39 H39B 109.123 no . . .
C39 C40 H40A 109.876 no . . .
C39 C40 H40B 109.866 no . . .
C41 C40 H40A 109.876 no . . .
C41 C40 H40B 109.866 no . . .
H40A C40 H40B 108.296 no . . .
C40 C41 H41A 113.097 no . . .
C40 C41 H41B 113.105 no . . .
C42 C41 H41A 113.102 no . . .
C42 C41 H41B 113.096 no . . .
H41A C41 H41B 110.476 no . . .
O11 C42 H42A 110.184 no . . .
O11 C42 H42B 110.171 no . . .
C41 C42 H42A 110.186 no . . .
C41 C42 H42B 110.177 no . . .
H42A C42 H42B 108.475 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C3 2.797(7) no . .
O1 C8 3.525(5) no . .
O1 C8 3.555(6) no . 2_567
O1 C29 3.344(7) no . .
O2 C7 2.778(7) no . .
O2 C8 3.542(5) no . .
O2 C8 3.539(7) no . 2_567
O2 C32 3.512(6) no . 2_567
O3 C1 3.536(6) no . .
O3 C1 3.562(6) no . 2_567
O3 C10 2.791(6) no . .
O4 C1 3.526(5) no . .
O4 C1 3.544(7) no . 2_567
O4 C14 2.780(6) no . .
O4 C32 3.359(7) no . 2_567
O5 C17 2.788(7) no . .
O5 C22 3.583(5) no . .
O5 C22 3.518(5) no . 2_576
O6 C21 2.793(8) no . .
O6 C22 3.567(7) no . .
O6 C22 3.522(6) no . 2_576
O6 C36 3.233(6) no . 2_576
O7 C15 3.571(7) no . .
O7 C15 3.525(5) no . 2_576
O7 C28 2.782(5) no . .
O7 C36 3.511(8) no . .
O8 C15 3.599(6) no . .
O8 C15 3.507(6) no . 2_576
O8 C24 2.799(5) no . .
O8 C33 3.255(6) no . 2_576
O12 O13 3.322(13) no . .
O12 C47 2.983(17) no . .
O13 C43 3.415(16) no . .
C2 C5 2.767(8) no . .
C3 C6 2.789(9) no . .
C4 C7 2.777(6) no . .
C9 C12 2.754(7) no . .
C10 C13 2.775(8) no . .
C11 C14 2.776(7) no . .
C16 C19 2.768(8) no . .
C17 C20 2.787(10) no . .
C18 C21 2.783(6) no . .
C23 C26 2.767(6) no . .
C24 C27 2.784(8) no . .
C25 C28 2.782(7) no . .
Cl1 O3 3.580(4) no . 1_455
Cl1 C8 3.446(6) no . 1_455
Cl1 C9 3.386(6) no . 1_455
Cl3 Cl3 3.40(3) no . 2_666
Cl3 C12 3.440(18) no . 2_666
Cl3 C13 3.593(19) no . 2_666
O3 Cl1 3.580(4) no . 1_655
O5 O13 3.138(10) no . .
O6 O13 3.211(10) no . .
O7 O13 2.936(13) no . .
O8 O13 3.051(10) no . .
O8 C50 3.42(2) no . .
O9 C17 3.374(6) no . .
O10 C10 3.300(7) no . .
O11 C21 3.319(10) no . 1_545
O11 C32 3.564(11) no . 2_567
O11 C36 3.555(10) no . 2_566
O12 C13 3.507(9) no . 2_666
O12 C21 3.471(7) no . 2_676
O12 C37 3.11(3) no . 1_655
O12 C38 2.68(2) no . 1_655
O12 C50 3.53(3) no . 2_676
O13 O5 3.138(10) no . .
O13 O6 3.211(10) no . .
O13 O7 2.936(13) no . .
O13 O8 3.051(10) no . .
O13 C15 2.931(10) no . .
O13 C16 3.368(11) no . .
O13 C22 2.665(13) no . .
O13 C23 2.981(12) no . .
O13 C28 3.411(13) no . .
C3 C34 3.481(8) no . .
C3 C37 3.60(2) no . .
C5 C7 3.429(6) no . 2_467
C7 C5 3.429(6) no . 2_467
C7 C41 3.564(11) no . .
C8 Cl1 3.446(6) no . 1_655
C9 Cl1 3.386(6) no . 1_655
C10 O10 3.300(7) no . .
C10 C47 3.547(18) no . .
C11 C47 3.17(2) no . .
C12 Cl3 3.440(18) no . 2_666
C13 Cl3 3.593(19) no . 2_666
C13 O12 3.507(9) no . 2_666
C14 C42 3.511(13) no . .
C15 O13 2.931(10) no . .
C15 C51 3.445(16) no . .
C16 O13 3.368(11) no . .
C16 C44 3.441(14) no . .
C16 C51 3.458(16) no . .
C17 O9 3.374(6) no . .
C17 C29 3.567(7) no . .
C21 O11 3.319(10) no . 1_565
C21 O12 3.471(7) no . 2_676
C21 C39 3.281(10) no . 1_565
C21 C44 3.573(15) no . .
C22 O13 2.665(13) no . .
C22 C50 3.41(3) no . .
C23 O13 2.981(12) no . .
C23 C46 3.576(12) no . .
C23 C50 3.44(3) no . .
C24 C30 3.388(11) no . 2_576
C28 O13 3.411(13) no . .
C29 C17 3.567(7) no . .
C30 C24 3.388(11) no . 2_576
C30 C39 3.518(12) no . 1_565
C31 C31 3.586(15) no . 2_577
C31 C39 3.500(11) no . 1_565
C32 O11 3.564(11) no . 2_567
C34 C3 3.481(8) no . .
C34 C42 3.460(12) no . .
C35 C42 3.557(12) no . .
C36 O11 3.555(10) no . 2_566
C36 C42 3.548(14) no . 2_566
C37 O12 3.11(3) no . 1_455
C37 C3 3.60(2) no . .
C37 C43 2.30(3) no . 1_455
C37 C44 3.56(3) no . 1_455
C37 C48 3.56(3) no . 1_455
C38 O12 2.68(2) no . 1_455
C38 C43 2.60(2) no . 1_455
C39 C21 3.281(10) no . 1_545
C39 C30 3.518(12) no . 1_545
C39 C31 3.500(11) no . 1_545
C41 C7 3.564(11) no . .
C42 C14 3.511(13) no . .
C42 C34 3.460(12) no . .
C42 C35 3.557(12) no . .
C42 C36 3.548(14) no . 2_566
C43 C37 2.30(3) no . 1_655
C43 C38 2.60(2) no . 1_655
C43 C50 3.52(3) no . 2_676
C44 C16 3.441(14) no . .
C44 C21 3.573(15) no . .
C44 C37 3.56(3) no . 1_655
C46 C23 3.576(12) no . .
C47 C10 3.547(18) no . .
C47 C11 3.17(2) no . .
C48 C37 3.56(3) no . 1_655
C49 C49 3.53(3) no . 2_676
C49 C50 3.21(4) no . 2_676
C50 O8 3.42(2) no . .
C50 O12 3.53(3) no . 2_676
C50 C22 3.41(3) no . .
C50 C23 3.44(3) no . .
C50 C43 3.52(3) no . 2_676
C50 C49 3.21(4) no . 2_676
C50 C50 3.57(4) no . 2_676
C51 C15 3.445(16) no . .
C51 C16 3.458(16) no . .
Ru1 H29A 3.4430 no . .
Ru1 H32A 3.4076 no . .
Ru1 H32B 3.5224 no . .
Cl1 H4 2.8250 no . .
Cl1 H6 2.8031 no . .
Cl2 H11 2.8221 no . .
Cl2 H13 2.8182 no . .
Cl3 H11 2.7711 no . .
Cl3 H13 2.8638 no . .
Cl4 H11 3.0285 no . .
Cl4 H13 2.7179 no . .
Cl5 H18 2.8145 no . .
Cl5 H20 2.8118 no . .
Cl6 H25 2.8226 no . .
Cl6 H27 2.7907 no . .
O1 H3 2.4990 no . .
O1 H29A 2.8315 no . .
O2 H7 2.4647 no . .
O2 H32A 3.0104 no . 2_567
O3 H10 2.4859 no . .
O3 H29B 3.3242 no . .
O4 H14 2.4762 no . .
O4 H32A 3.4538 no . 2_567
O4 H32B 3.0035 no . 2_567
O5 H17 2.4818 no . .
O6 H21 2.4855 no . .
O7 H28 2.4737 no . .
O8 H24 2.5041 no . .
O9 H30A 2.9357 no . .
O9 H30B 3.1214 no . .
O9 H31A 2.7194 no . .
O9 H31B 3.1550 no . .
O11 H40A 2.6568 no . .
O11 H40B 3.1186 no . .
O11 H41A 3.2496 no . .
O11 H41B 2.8280 no . .
C1 H3 2.6773 no . .
C1 H7 2.6423 no . .
C2 H4 3.2778 no . .
C2 H6 3.2739 no . .
C3 H7 3.2607 no . .
C4 H6 3.2841 no . .
C5 H3 3.2457 no . .
C5 H7 3.2419 no . .
C6 H4 3.2830 no . .
C7 H3 3.2612 no . .
C8 H10 2.6630 no . .
C8 H14 2.6480 no . .
C9 H11 3.2641 no . .
C9 H13 3.2684 no . .
C10 H14 3.2575 no . .
C11 H13 3.2773 no . .
C12 H10 3.2337 no . .
C12 H14 3.2391 no . .
C13 H11 3.2754 no . .
C14 H10 3.2552 no . .
C15 H17 2.6583 no . .
C15 H21 2.6578 no . .
C16 H18 3.2734 no . .
C16 H20 3.2771 no . .
C17 H21 3.2637 no . .
C18 H20 3.2810 no . .
C19 H17 3.2478 no . .
C19 H21 3.2492 no . .
C20 H18 3.2805 no . .
C21 H17 3.2641 no . .
C22 H24 2.6750 no . .
C22 H28 2.6509 no . .
C23 H25 3.2831 no . .
C23 H27 3.2692 no . .
C24 H28 3.2662 no . .
C25 H27 3.2696 no . .
C26 H24 3.2526 no . .
C26 H28 3.2409 no . .
C27 H25 3.2719 no . .
C28 H24 3.2681 no . .
C29 H31A 2.8274 no . .
C29 H31B 3.2193 no . .
C29 H32A 3.1677 no . .
C29 H32B 2.8381 no . .
C30 H32A 3.2283 no . .
C30 H32B 2.7732 no . .
C31 H29A 3.1484 no . .
C31 H29B 2.9526 no . .
C32 H29A 2.9783 no . .
C32 H29B 3.0715 no . .
C32 H30A 2.8165 no . .
C32 H30B 3.2076 no . .
C39 H41A 3.2493 no . .
C39 H41B 2.7454 no . .
C39 H42A 3.0947 no . .
C39 H42B 2.8651 no . .
C40 H42A 3.1038 no . .
C40 H42B 2.6124 no . .
C41 H39A 2.7890 no . .
C41 H39B 3.2326 no . .
C42 H39A 2.9283 no . .
C42 H39B 3.0484 no . .
C42 H40A 2.5280 no . .
C42 H40B 3.1372 no . .
H3 H4 2.3362 no . .
H3 H29A 3.0835 no . .
H6 H7 2.3342 no . .
H7 H32A 3.4945 no . 2_567
H10 H11 2.3195 no . .
H13 H14 2.3426 no . .
H14 H32B 3.2792 no . 2_567
H17 H18 2.3377 no . .
H20 H21 2.3415 no . .
H24 H25 2.3578 no . .
H27 H28 2.3275 no . .
H29A H30A 2.2232 no . .
H29A H30B 2.6609 no . .
H29A H32B 3.1756 no . .
H29B H30A 2.7959 no . .
H29B H30B 2.2214 no . .
H29B H31A 3.0935 no . .
H30A H31A 2.8664 no . .
H30A H31B 2.2883 no . .
H30A H32B 2.8732 no . .
H30B H31A 2.2886 no . .
H30B H31B 2.5988 no . .
H31A H32A 2.2770 no . .
H31A H32B 2.8546 no . .
H31B H32A 2.5462 no . .
H31B H32B 2.2762 no . .
H39A H40A 2.8014 no . .
H39A H40B 2.2149 no . .
H39A H41B 2.7947 no . .
H39A H42A 3.5042 no . .
H39B H40A 2.2039 no . .
H39B H40B 2.4726 no . .
H39B H42B 3.3613 no . .
H40A H41A 2.3066 no . .
H40A H41B 2.8770 no . .
H40A H42A 3.4917 no . .
H40A H42B 2.5224 no . .
H40B H41A 2.5164 no . .
H40B H41B 2.3392 no . .
H40B H42B 3.5695 no . .
H41A H42A 2.6349 no . .
H41A H42B 2.3647 no . .
H41B H42A 2.3897 no . .
H41B H42B 2.9326 no . .
Cl1 H17 3.5950 no . 1_455
Cl1 H18 3.1872 no . 1_455
Cl1 H27 3.2743 no . 2_566
Cl2 H27 3.0909 no . .
Cl2 H28 2.9987 no . .
Cl2 H41A 3.4819 no . 2_566
Cl2 H41B 3.3712 no . 2_566
Cl3 H27 3.0164 no . .
Cl3 H28 3.0083 no . .
Cl4 H27 3.3601 no . .
Cl4 H28 3.2224 no . .
Cl4 H41A 3.2082 no . 2_566
Cl4 H41B 3.2003 no . 2_566
Cl5 H4 3.2084 no . 1_655
Cl5 H6 3.2966 no . 2_567
Cl5 H7 3.1336 no . 2_567
Cl5 H25 2.9774 no . 2_676
Cl5 H30A 3.2518 no . 2_577
Cl5 H31B 3.1758 no . 2_577
Cl5 H40A 3.3745 no . 2_567
Cl5 H40B 3.4796 no . 2_567
Cl6 H6 3.4250 no . 2_566
Cl6 H14 3.3007 no . 2_666
Cl6 H29A 3.0707 no . 1_654
Cl6 H30A 3.3584 no . 1_654
Cl6 H32B 3.1511 no . 1_654
O2 H18 2.8079 no . 2_567
O2 H40A 3.4153 no . .
O2 H42B 3.1893 no . .
O3 H17 2.7798 no . .
O4 H42B 2.8168 no . .
O5 H10 2.7611 no . .
O5 H29B 2.7222 no . .
O6 H39A 2.7616 no . 1_565
O7 H11 2.7734 no . .
O7 H39A 3.1924 no . 2_566
O7 H41B 3.4336 no . 2_566
O8 H29B 3.1342 no . 2_576
O8 H30B 3.4635 no . 2_576
O9 H17 3.0245 no . .
O9 H18 3.4725 no . .
O10 H10 2.8908 no . .
O10 H11 3.4612 no . .
O11 H14 3.2227 no . .
O11 H21 2.7823 no . 1_545
O11 H32A 3.1396 no . 2_567
O11 H32B 3.0730 no . 2_567
O12 H13 2.6220 no . 2_666
O12 H21 2.7109 no . 2_676
O13 H11 3.2009 no . .
O13 H28 3.4240 no . .
C1 H42B 3.5772 no . .
C2 H41A 3.2722 no . .
C3 H6 3.3922 no . 2_467
C4 H7 3.5720 no . 2_467
C4 H18 3.4104 no . 1_455
C5 H7 3.5538 no . 2_467
C5 H18 3.5900 no . 1_455
C6 H27 3.2647 no . 2_566
C6 H41A 3.0245 no . .
C7 H18 3.1373 no . 2_567
C7 H40A 2.9941 no . .
C7 H41A 2.8042 no . .
C8 H42B 3.1606 no . .
C9 H42A 3.4877 no . .
C9 H42B 3.2977 no . .
C10 H17 3.4040 no . .
C11 H28 3.0660 no . .
C12 H28 3.5078 no . .
C13 H42A 3.4968 no . .
C14 H27 3.5611 no . 2_666
C14 H42A 3.1487 no . .
C14 H42B 3.2374 no . .
C15 H29B 3.2229 no . .
C15 H39A 3.0379 no . 1_565
C16 H29B 3.3717 no . .
C16 H31A 3.2422 no . .
C16 H39A 3.1160 no . 1_565
C16 H39B 3.5053 no . 1_565
C17 H10 3.4421 no . .
C17 H29B 3.0220 no . .
C17 H31A 3.0534 no . .
C18 H4 2.9804 no . 1_655
C18 H7 3.1623 no . 2_567
C18 H31A 3.0630 no . .
C18 H32A 3.2380 no . .
C19 H4 3.0383 no . 1_655
C19 H31A 3.2654 no . .
C19 H31B 3.0921 no . 2_577
C20 H25 3.5303 no . 2_676
C20 H31A 3.4573 no . .
C20 H31B 3.2177 no . 2_577
C20 H39B 3.4239 no . 1_565
C21 H31A 3.4293 no . .
C21 H39A 3.0044 no . 1_565
C21 H39B 3.1020 no . 1_565
C22 H11 3.5701 no . .
C22 H30B 3.1959 no . 2_576
C22 H39A 3.5401 no . 2_566
C23 H30A 3.5184 no . 2_576
C23 H30B 3.0609 no . 2_576
C23 H40B 3.2556 no . 2_566
C24 H29A 3.2945 no . 2_576
C24 H30A 2.9875 no . 2_576
C24 H30B 3.1520 no . 2_576
C25 H20 3.1053 no . 2_676
C25 H30A 3.1627 no . 2_576
C27 H6 3.1624 no . 2_566
C27 H40B 3.1365 no . 2_566
C28 H11 3.0612 no . .
C28 H40B 2.7933 no . 2_566
C28 H41B 3.2665 no . 2_566
C29 H17 3.1947 no . .
C29 H24 3.2514 no . 2_576
C30 H24 3.3480 no . 2_576
C30 H39A 3.2588 no . 1_565
C30 H39B 3.1212 no . 1_565
C30 H40B 3.2787 no . 1_565
C31 H31A 3.1870 no . 2_577
C31 H31B 3.1207 no . 2_577
C31 H39A 3.5565 no . 1_565
C31 H39B 2.7310 no . 1_565
C31 H39B 3.2653 no . 2_567
C32 H18 3.5826 no . .
C32 H39B 2.9831 no . 2_567
C32 H40A 3.3253 no . 2_567
C33 H3 3.3494 no . .
C33 H10 3.2204 no . .
C33 H29B 3.4001 no . .
C34 H3 3.4870 no . .
C34 H41A 3.0591 no . .
C34 H42A 3.1510 no . .
C34 H42B 3.1967 no . .
C35 H41A 3.5687 no . .
C35 H42A 2.8736 no . .
C35 H42A 3.2485 no . 2_566
C36 H41B 3.0703 no . 2_566
C36 H42A 3.0171 no . 2_566
C37 H3 3.4456 no . .
C38 H13 3.3268 no . 2_566
C38 H42A 3.1304 no . 2_566
C39 H21 3.0595 no . 1_545
C39 H30B 2.7807 no . 1_545
C39 H31A 3.0072 no . 1_545
C39 H31B 3.5470 no . 1_545
C39 H32A 2.9939 no . 2_567
C39 H32B 3.4403 no . 2_567
C40 H7 3.1460 no . .
C40 H28 3.4667 no . 2_566
C40 H30B 3.1255 no . 1_545
C40 H32A 3.0788 no . 2_567
C41 H7 3.4642 no . .
C41 H28 3.2477 no . 2_566
C42 H14 3.3300 no . .
C42 H32A 3.5113 no . 2_567
C43 H4 3.4456 no . 1_655
C43 H13 3.1920 no . 2_666
C44 H4 3.1241 no . 1_655
C45 H11 3.4630 no . .
C45 H13 3.2253 no . 2_666
C46 H13 2.9285 no . 2_666
C46 H20 3.4675 no . 2_676
C46 H21 3.2869 no . 2_676
C47 H10 3.4164 no . .
C47 H11 2.7343 no . .
C47 H13 3.2462 no . 2_666
C47 H28 3.5267 no . .
C48 H4 3.3086 no . 1_655
C48 H13 3.2896 no . 2_666
C49 H13 3.2308 no . 2_666
C49 H21 3.3762 no . 2_676
H3 C33 3.3494 no . .
H3 C34 3.4870 no . .
H3 C37 3.4456 no . .
H3 H6 3.5729 no . 2_467
H3 H24 3.5798 no . 2_576
H4 Cl5 3.2084 no . 1_455
H4 C18 2.9804 no . 1_455
H4 C19 3.0383 no . 1_455
H4 C43 3.4456 no . 1_455
H4 C44 3.1241 no . 1_455
H4 C48 3.3086 no . 1_455
H4 H18 2.9197 no . 1_455
H6 Cl5 3.2966 no . 2_567
H6 Cl6 3.4250 no . 2_566
H6 C3 3.3922 no . 2_467
H6 C27 3.1624 no . 2_566
H6 H3 3.5729 no . 2_467
H6 H27 2.6110 no . 2_566
H6 H40A 3.5549 no . .
H6 H40B 3.4886 no . .
H6 H41A 3.2901 no . .
H7 Cl5 3.1336 no . 2_567
H7 C4 3.5720 no . 2_467
H7 C5 3.5538 no . 2_467
H7 C18 3.1623 no . 2_567
H7 C40 3.1460 no . .
H7 C41 3.4642 no . .
H7 H18 2.3143 no . 2_567
H7 H40A 2.3635 no . .
H7 H40B 3.3697 no . .
H7 H41A 2.9264 no . .
H10 O5 2.7611 no . .
H10 O10 2.8908 no . .
H10 C17 3.4421 no . .
H10 C33 3.2204 no . .
H10 C47 3.4164 no . .
H10 H17 2.6143 no . .
H11 O7 2.7734 no . .
H11 O10 3.4612 no . .
H11 O13 3.2009 no . .
H11 C22 3.5701 no . .
H11 C28 3.0612 no . .
H11 C45 3.4630 no . .
H11 C47 2.7343 no . .
H11 H28 2.2362 no . .
H11 H41B 3.2767 no . 2_566
H13 O12 2.6220 no . 2_666
H13 C38 3.3268 no . 2_566
H13 C43 3.1920 no . 2_666
H13 C45 3.2253 no . 2_666
H13 C46 2.9285 no . 2_666
H13 C47 3.2462 no . 2_666
H13 C48 3.2896 no . 2_666
H13 C49 3.2308 no . 2_666
H14 Cl6 3.3007 no . 2_666
H14 O11 3.2227 no . .
H14 C42 3.3300 no . .
H14 H27 3.3720 no . 2_666
H14 H42A 3.2126 no . .
H14 H42B 3.0330 no . .
H17 Cl1 3.5950 no . 1_655
H17 O3 2.7798 no . .
H17 O9 3.0245 no . .
H17 C10 3.4040 no . .
H17 C29 3.1947 no . .
H17 H10 2.6143 no . .
H17 H29B 2.5583 no . .
H17 H31A 3.4688 no . .
H18 Cl1 3.1872 no . 1_655
H18 O2 2.8079 no . 2_567
H18 O9 3.4725 no . .
H18 C4 3.4104 no . 1_655
H18 C5 3.5900 no . 1_655
H18 C7 3.1373 no . 2_567
H18 C32 3.5826 no . .
H18 H4 2.9197 no . 1_655
H18 H7 2.3143 no . 2_567
H18 H31A 3.4719 no . .
H18 H32A 2.9726 no . .
H18 H40A 3.3453 no . 2_567
H20 C25 3.1053 no . 2_676
H20 C46 3.4675 no . 2_676
H20 H25 2.7941 no . 2_676
H20 H31B 3.2466 no . 2_577
H20 H32B 3.2651 no . 2_577
H21 O11 2.7823 no . 1_565
H21 O12 2.7109 no . 2_676
H21 C39 3.0595 no . 1_565
H21 C46 3.2869 no . 2_676
H21 C49 3.3762 no . 2_676
H21 H39A 2.7875 no . 1_565
H21 H39B 3.1472 no . 1_565
H24 C29 3.2514 no . 2_576
H24 C30 3.3480 no . 2_576
H24 H3 3.5798 no . 2_576
H24 H29A 2.7036 no . 2_576
H24 H29B 3.3192 no . 2_576
H24 H30A 3.0659 no . 2_576
H24 H30B 3.2534 no . 2_576
H25 Cl5 2.9774 no . 2_676
H25 C20 3.5303 no . 2_676
H25 H20 2.7941 no . 2_676
H25 H25 3.3234 no . 2_675
H25 H30A 3.5141 no . 1_654
H25 H30A 3.3392 no . 2_576
H27 Cl1 3.2743 no . 2_566
H27 Cl2 3.0909 no . .
H27 Cl3 3.0164 no . .
H27 Cl4 3.3601 no . .
H27 C6 3.2647 no . 2_566
H27 C14 3.5611 no . 2_666
H27 H6 2.6110 no . 2_566
H27 H14 3.3720 no . 2_666
H27 H40B 3.4172 no . 2_566
H28 Cl2 2.9987 no . .
H28 Cl3 3.0083 no . .
H28 Cl4 3.2224 no . .
H28 O13 3.4240 no . .
H28 C11 3.0660 no . .
H28 C12 3.5078 no . .
H28 C40 3.4667 no . 2_566
H28 C41 3.2477 no . 2_566
H28 C47 3.5267 no . .
H28 H11 2.2362 no . .
H28 H40B 2.8323 no . 2_566
H28 H41A 3.5027 no . 2_566
H28 H41B 2.5861 no . 2_566
H29A Cl6 3.0707 no . 1_456
H29A C24 3.2945 no . 2_576
H29A H24 2.7036 no . 2_576
H29B O5 2.7222 no . .
H29B O8 3.1342 no . 2_576
H29B C15 3.2229 no . .
H29B C16 3.3717 no . .
H29B C17 3.0220 no . .
H29B C33 3.4001 no . .
H29B H17 2.5583 no . .
H29B H24 3.3192 no . 2_576
H30A Cl5 3.2518 no . 2_577
H30A Cl6 3.3584 no . 1_456
H30A C23 3.5184 no . 2_576
H30A C24 2.9875 no . 2_576
H30A C25 3.1627 no . 2_576
H30A H24 3.0659 no . 2_576
H30A H25 3.5141 no . 1_456
H30A H25 3.3392 no . 2_576
H30A H40B 3.2604 no . 1_565
H30B O8 3.4635 no . 2_576
H30B C22 3.1959 no . 2_576
H30B C23 3.0609 no . 2_576
H30B C24 3.1520 no . 2_576
H30B C39 2.7807 no . 1_565
H30B C40 3.1255 no . 1_565
H30B H24 3.2534 no . 2_576
H30B H39A 2.3768 no . 1_565
H30B H39B 2.6164 no . 1_565
H30B H40A 3.5880 no . 1_565
H30B H40B 2.5948 no . 1_565
H31A C16 3.2422 no . .
H31A C17 3.0534 no . .
H31A C18 3.0630 no . .
H31A C19 3.2654 no . .
H31A C20 3.4573 no . .
H31A C21 3.4293 no . .
H31A C31 3.1870 no . 2_577
H31A C39 3.0072 no . 1_565
H31A H17 3.4688 no . .
H31A H18 3.4719 no . .
H31A H31A 3.0681 no . 2_577
H31A H31B 2.5290 no . 2_577
H31A H39A 3.0751 no . 1_565
H31A H39B 2.1619 no . 1_565
H31A H39B 3.4239 no . 2_567
H31B Cl5 3.1758 no . 2_577
H31B C19 3.0921 no . 2_577
H31B C20 3.2177 no . 2_577
H31B C31 3.1207 no . 2_577
H31B C39 3.5470 no . 1_565
H31B H20 3.2466 no . 2_577
H31B H31A 2.5290 no . 2_577
H31B H31B 2.9286 no . 2_577
H31B H32A 3.4100 no . 2_577
H31B H39B 2.7508 no . 1_565
H31B H39B 2.9003 no . 2_567
H31B H40A 3.5472 no . 1_565
H32A O11 3.1396 no . 2_567
H32A C18 3.2380 no . .
H32A C39 2.9939 no . 2_567
H32A C40 3.0788 no . 2_567
H32A C42 3.5113 no . 2_567
H32A H18 2.9726 no . .
H32A H31B 3.4100 no . 2_577
H32A H39B 2.4831 no . 2_567
H32A H40A 2.3681 no . 2_567
H32A H42B 3.0695 no . 2_567
H32B Cl6 3.1511 no . 1_456
H32B O11 3.0730 no . 2_567
H32B C39 3.4403 no . 2_567
H32B H20 3.2651 no . 2_577
H32B H39B 2.9312 no . 2_567
H32B H40A 3.5953 no . 2_567
H32B H42B 3.3371 no . 2_567
H39A O6 2.7616 no . 1_545
H39A O7 3.1924 no . 2_566
H39A C15 3.0379 no . 1_545
H39A C16 3.1160 no . 1_545
H39A C21 3.0044 no . 1_545
H39A C22 3.5401 no . 2_566
H39A C30 3.2588 no . 1_545
H39A C31 3.5565 no . 1_545
H39A H21 2.7875 no . 1_545
H39A H30B 2.3768 no . 1_545
H39A H31A 3.0751 no . 1_545
H39B C16 3.5053 no . 1_545
H39B C20 3.4239 no . 1_545
H39B C21 3.1020 no . 1_545
H39B C30 3.1212 no . 1_545
H39B C31 2.7310 no . 1_545
H39B C31 3.2653 no . 2_567
H39B C32 2.9831 no . 2_567
H39B H21 3.1472 no . 1_545
H39B H30B 2.6164 no . 1_545
H39B H31A 2.1619 no . 1_545
H39B H31A 3.4239 no . 2_567
H39B H31B 2.7508 no . 1_545
H39B H31B 2.9003 no . 2_567
H39B H32A 2.4831 no . 2_567
H39B H32B 2.9312 no . 2_567
H40A Cl5 3.3745 no . 2_567
H40A O2 3.4153 no . .
H40A C7 2.9941 no . .
H40A C32 3.3253 no . 2_567
H40A H6 3.5549 no . .
H40A H7 2.3635 no . .
H40A H18 3.3453 no . 2_567
H40A H30B 3.5880 no . 1_545
H40A H31B 3.5472 no . 1_545
H40A H32A 2.3681 no . 2_567
H40A H32B 3.5953 no . 2_567
H40B Cl5 3.4796 no . 2_567
H40B C23 3.2556 no . 2_566
H40B C27 3.1365 no . 2_566
H40B C28 2.7933 no . 2_566
H40B C30 3.2787 no . 1_545
H40B H6 3.4886 no . .
H40B H7 3.3697 no . .
H40B H27 3.4172 no . 2_566
H40B H28 2.8323 no . 2_566
H40B H30A 3.2604 no . 1_545
H40B H30B 2.5948 no . 1_545
H41A Cl2 3.4819 no . 2_566
H41A Cl4 3.2082 no . 2_566
H41A C2 3.2722 no . .
H41A C6 3.0245 no . .
H41A C7 2.8042 no . .
H41A C34 3.0591 no . .
H41A C35 3.5687 no . .
H41A H6 3.2901 no . .
H41A H7 2.9264 no . .
H41A H28 3.5027 no . 2_566
H41B Cl2 3.3712 no . 2_566
H41B Cl4 3.2003 no . 2_566
H41B O7 3.4336 no . 2_566
H41B C28 3.2665 no . 2_566
H41B C36 3.0703 no . 2_566
H41B H11 3.2767 no . 2_566
H41B H28 2.5861 no . 2_566
H42A C9 3.4877 no . .
H42A C13 3.4968 no . .
H42A C14 3.1487 no . .
H42A C34 3.1510 no . .
H42A C35 2.8736 no . .
H42A C35 3.2485 no . 2_566
H42A C36 3.0171 no . 2_566
H42A C38 3.1304 no . 2_566
H42A H14 3.2126 no . .
H42B O2 3.1893 no . .
H42B O4 2.8168 no . .
H42B C1 3.5772 no . .
H42B C8 3.1606 no . .
H42B C9 3.2977 no . .
H42B C14 3.2374 no . .
H42B C34 3.1967 no . .
H42B H14 3.0330 no . .
H42B H32A 3.0695 no . 2_567
H42B H32B 3.3371 no . 2_567

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

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