#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:18:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178644 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/55/4075537.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4075537
loop_
_publ_author_name
'Petrukhina, Marina A.'
'Sevryugina, Yulia'
'Rogachev, Andrey Yu.'
'Jackson, Edward A.'
'Scott, Lawrence T.'
_publ_section_title
;
 Corannulene:  A Preference forexo-Metal Binding. X-ray Structural
 Characterization of [Ru2(O2CCF3)2(CO)4·(η2-C20H10)2]
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5492
_journal_paper_doi               10.1021/om060350f
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety
;
 Ru2, (O2C CF3)2, (CO)4, (C20H10)2
;
_chemical_formula_sum            'C48 H20 F6 O8 Ru2'
_chemical_formula_weight         1040.78
_chemical_melting_point          ?
_chemical_name_systematic
; 
 bis-(eta2-corannulene)-tetracarbonyl-bis(trifluoroacetato-O,O')-diruthenium(I,I) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.2100(10)
_cell_angle_beta                 92.5390(10)
_cell_angle_gamma                103.1550(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2756(5)
_cell_length_b                   15.8362(9)
_cell_length_c                   16.2107(10)
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.29
_cell_volume                     1923.7(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-01 (Sheldrick, 2001)'
_computing_publication_material  'SHELXCIF-01 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-01 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-01 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16881
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9099
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+1.9182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                7567
_reflns_number_total             8657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060350fsi20060608_042109.cif
_cod_data_source_block           Ru2(O2CCF3)2(CO)4(C20H10)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4075537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.29297(2) 0.422468(13) 0.230528(13) 0.02320(6) Uani 1 1 d . . .
O1 O 0.4706(2) 0.52861(13) 0.20583(13) 0.0306(4) Uani 1 1 d . A .
O2 O 0.1475(2) 0.40467(13) 0.10860(12) 0.0295(4) Uani 1 1 d . B .
C25 C 0.1306(3) 0.32812(18) 0.24434(17) 0.0278(5) Uani 1 1 d . . .
O5 O 0.0294(3) 0.26988(14) 0.25159(15) 0.0407(5) Uani 1 1 d . . .
C26 C 0.4067(3) 0.44173(18) 0.33905(18) 0.0297(6) Uani 1 1 d . . .
O6 O 0.4774(3) 0.45124(16) 0.40493(14) 0.0469(6) Uani 1 1 d . . .
Ru2 Ru 0.13103(3) 0.553500(14) 0.296274(14) 0.02605(6) Uani 1 1 d . . .
O3 O 0.2888(2) 0.61772(13) 0.22064(13) 0.0308(4) Uani 1 1 d . A .
O4 O -0.0358(2) 0.48272(14) 0.17512(13) 0.0338(4) Uani 1 1 d . B .
C27 C 0.0039(4) 0.4912(2) 0.35883(19) 0.0338(6) Uani 1 1 d . . .
O7 O -0.0723(3) 0.45322(17) 0.39828(16) 0.0519(6) Uani 1 1 d . . .
C28 C 0.2812(4) 0.61718(19) 0.39937(19) 0.0324(6) Uani 1 1 d . . .
O8 O 0.3734(3) 0.65662(16) 0.46262(15) 0.0485(6) Uani 1 1 d . . .
C21 C 0.4196(3) 0.59473(18) 0.19848(17) 0.0284(5) Uani 1 1 d . . .
C23 C 0.5358(4) 0.6560(2) 0.1582(2) 0.0370(6) Uani 1 1 d D A 1
F1 F 0.6699(5) 0.7092(3) 0.2164(3) 0.0373(9) Uiso 0.50 1 d PD A 1
F2 F 0.5911(7) 0.6032(3) 0.0863(3) 0.0444(10) Uiso 0.50 1 d PD A 1
F3 F 0.4577(5) 0.7100(3) 0.1326(4) 0.0272(9) Uiso 0.50 1 d PD A 1
F1X F 0.6914(9) 0.6796(6) 0.1877(6) 0.0410(19) Uiso 0.25 1 d PD A 2
F2X F 0.5315(11) 0.5998(5) 0.0683(5) 0.0378(19) Uiso 0.25 1 d PD A 2
F3X F 0.4861(12) 0.7307(6) 0.1597(7) 0.047(3) Uiso 0.25 1 d PD A 2
F1Y F 0.6287(11) 0.7344(6) 0.2327(5) 0.044(2) Uiso 0.25 1 d PD A 3
F2Y F 0.6588(10) 0.6200(5) 0.1224(6) 0.0429(18) Uiso 0.25 1 d PD A 3
F3Y F 0.4694(11) 0.6857(6) 0.1065(6) 0.043(2) Uiso 0.25 1 d PD A 3
C22 C 0.0163(3) 0.43076(18) 0.11071(18) 0.0297(6) Uani 1 1 d . . .
C24 C -0.1043(4) 0.3893(2) 0.0235(2) 0.0349(6) Uani 1 1 d D B 1
F4 F -0.0186(7) 0.3654(4) -0.0478(3) 0.0427(14) Uiso 0.50 1 d PD B 1
F5 F -0.2122(7) 0.3124(4) 0.0215(4) 0.0383(13) Uiso 0.50 1 d PD B 1
F6 F -0.1924(7) 0.4485(3) 0.0159(4) 0.0382(13) Uiso 0.50 1 d PD B 1
F4X F -0.0468(9) 0.3419(5) -0.0467(4) 0.0414(19) Uiso 0.35 1 d PD B 2
F5X F -0.2425(8) 0.3264(5) 0.0333(5) 0.0386(19) Uiso 0.35 1 d PD B 2
F6X F -0.1568(8) 0.4510(4) -0.0002(4) 0.0318(15) Uiso 0.35 1 d PD B 2
F4Y F -0.0383(15) 0.3964(9) -0.0437(7) 0.034(3) Uiso 0.15 1 d PD B 3
F5Y F -0.1688(18) 0.2990(8) 0.0032(10) 0.043(4) Uiso 0.15 1 d PD B 3
F6Y F -0.2346(15) 0.4328(9) 0.0311(9) 0.034(3) Uiso 0.15 1 d PD B 3
C1 C 0.4138(3) 0.32328(18) 0.11184(18) 0.0277(5) Uani 1 1 d . . .
H1 H 0.442(3) 0.369(2) 0.0859(18) 0.024(7) Uiso 1 1 d . . .
C2 C 0.5144(3) 0.33236(18) 0.18785(18) 0.0278(5) Uani 1 1 d . . .
H2 H 0.610(4) 0.385(2) 0.212(2) 0.030(8) Uiso 1 1 d . . .
C2A C 0.5047(3) 0.25550(18) 0.21906(17) 0.0266(5) Uani 1 1 d . . .
C2B C 0.3753(3) 0.17819(17) 0.17389(16) 0.0239(5) Uani 1 1 d . . .
C3 C 0.6256(4) 0.2396(2) 0.27490(19) 0.0335(6) Uani 1 1 d . . .
H3 H 0.704(4) 0.285(2) 0.307(2) 0.031(8) Uiso 1 1 d . . .
C4 C 0.6247(4) 0.1516(2) 0.2719(2) 0.0352(6) Uani 1 1 d . . .
H4 H 0.706(4) 0.146(2) 0.301(2) 0.028(8) Uiso 1 1 d . . .
C4A C 0.5046(4) 0.0698(2) 0.21238(19) 0.0312(6) Uani 1 1 d . . .
C4B C 0.3752(3) 0.08773(18) 0.17086(17) 0.0254(5) Uani 1 1 d . . .
C5 C 0.5133(4) -0.0261(2) 0.1762(2) 0.0373(7) Uani 1 1 d . . .
H5 H 0.590(4) -0.045(2) 0.199(2) 0.029(8) Uiso 1 1 d . . .
C6 C 0.4170(4) -0.0893(2) 0.0983(2) 0.0373(7) Uani 1 1 d . . .
H6 H 0.433(4) -0.147(3) 0.075(2) 0.050(10) Uiso 1 1 d . . .
C6A C 0.3001(3) -0.06418(18) 0.0480(2) 0.0315(6) Uani 1 1 d . . .
C6B C 0.2755(3) 0.02272(18) 0.09127(18) 0.0263(5) Uani 1 1 d . . .
C7 C 0.2293(4) -0.1063(2) -0.0444(2) 0.0357(6) Uani 1 1 d . . .
H7 H 0.242(4) -0.162(2) -0.076(2) 0.030(8) Uiso 1 1 d . . .
C8 C 0.1650(4) -0.0580(2) -0.0880(2) 0.0342(6) Uani 1 1 d . . .
H8 H 0.132(4) -0.086(2) -0.149(2) 0.039(9) Uiso 1 1 d . . .
C8A C 0.1662(3) 0.03858(19) -0.04416(18) 0.0280(5) Uani 1 1 d . . .
C8B C 0.2118(3) 0.07293(17) 0.04602(17) 0.0250(5) Uani 1 1 d . . .
C9 C 0.1566(4) 0.1087(2) -0.08037(19) 0.0321(6) Uani 1 1 d . . .
H9 H 0.118(4) 0.091(2) -0.138(2) 0.026(7) Uiso 1 1 d . . .
C10 C 0.2179(3) 0.20277(19) -0.03129(18) 0.0291(5) Uani 1 1 d . . .
H10 H 0.212(4) 0.246(2) -0.061(2) 0.037(8) Uiso 1 1 d . . .
C10A C 0.2930(3) 0.23593(18) 0.05953(17) 0.0254(5) Uani 1 1 d . . .
C10B C 0.2737(3) 0.16867(17) 0.09660(16) 0.0234(5) Uani 1 1 d . . .
C11 C 0.0266(4) 0.6869(2) 0.2941(2) 0.0347(6) Uani 1 1 d . . .
H11 H -0.002(4) 0.659(2) 0.229(2) 0.036(8) Uiso 1 1 d . . .
C12 C -0.0834(4) 0.6502(2) 0.3433(2) 0.0337(6) Uani 1 1 d . . .
H12 H -0.182(4) 0.604(2) 0.314(2) 0.042(9) Uiso 1 1 d . . .
C12A C -0.0777(3) 0.69620(19) 0.4386(2) 0.0322(6) Uani 1 1 d . . .
C12B C 0.0598(3) 0.77044(19) 0.47669(18) 0.0289(5) Uani 1 1 d . . .
C13 C -0.2068(4) 0.6899(2) 0.4951(2) 0.0407(7) Uani 1 1 d . . .
H13 H -0.306(5) 0.643(3) 0.475(2) 0.050(10) Uiso 1 1 d . . .
C14 C -0.2003(4) 0.7595(3) 0.5753(2) 0.0435(8) Uani 1 1 d . . .
H14 H -0.289(4) 0.755(2) 0.604(2) 0.039(9) Uiso 1 1 d . . .
C14A C -0.0663(4) 0.8433(2) 0.60814(19) 0.0379(7) Uani 1 1 d . . .
C14B C 0.0649(4) 0.8422(2) 0.55927(18) 0.0308(6) Uani 1 1 d . . .
C15 C -0.0605(5) 0.9348(3) 0.6718(2) 0.0473(8) Uani 1 1 d . . .
H15 H -0.143(5) 0.941(2) 0.711(2) 0.050(10) Uiso 1 1 d . . .
C16 C 0.0491(5) 1.0141(3) 0.6717(2) 0.0456(8) Uani 1 1 d . . .
H16 H 0.038(4) 1.070(3) 0.705(2) 0.048(10) Uiso 1 1 d . . .
C16A C 0.1687(4) 1.0122(2) 0.60936(19) 0.0385(7) Uani 1 1 d . . .
C16B C 0.1804(3) 0.9238(2) 0.56045(19) 0.0322(6) Uani 1 1 d . . .
C17 C 0.2525(4) 1.0836(2) 0.5785(2) 0.0434(8) Uani 1 1 d . . .
H17 H 0.253(5) 1.143(3) 0.607(2) 0.050(10) Uiso 1 1 d . . .
C18 C 0.3184(4) 1.0631(2) 0.5000(2) 0.0414(7) Uani 1 1 d . . .
H18 H 0.368(4) 1.110(3) 0.480(2) 0.045(10) Uiso 1 1 d . . .
C18A C 0.3072(4) 0.9682(2) 0.4429(2) 0.0368(6) Uani 1 1 d . . .
C18B C 0.2476(3) 0.90277(19) 0.47919(19) 0.0301(6) Uani 1 1 d . . .
C19 C 0.3169(4) 0.9302(2) 0.3495(2) 0.0407(7) Uani 1 1 d . . .
H19 H 0.372(4) 0.970(2) 0.319(2) 0.033(8) Uiso 1 1 d . . .
C20 C 0.2445(4) 0.8380(2) 0.2986(2) 0.0399(7) Uani 1 1 d . . .
H20 H 0.255(4) 0.821(2) 0.241(2) 0.049(10) Uiso 1 1 d . . .
C20A C 0.1557(4) 0.77381(19) 0.33607(19) 0.0312(6) Uani 1 1 d . . .
C20B C 0.1729(3) 0.80832(18) 0.42729(18) 0.0281(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C26 Ru1 C25 88.89(12) y
C26 Ru1 O1 95.05(10) y
C25 Ru1 O1 176.05(10) y
C26 Ru1 O2 176.00(10) y
C25 Ru1 O2 90.05(10) y
O1 Ru1 O2 86.04(7) y
C26 Ru1 C1 109.33(11) y
C25 Ru1 C1 97.16(10) y
O1 Ru1 C1 81.31(8) y
O2 Ru1 C1 74.64(8) y
C26 Ru1 C2 76.80(10) y
C25 Ru1 C2 97.36(10) y
O1 Ru1 C2 83.33(8) y
O2 Ru1 C2 107.17(8) y
C1 Ru1 C2 32.53(9) y
C26 Ru1 Ru2 94.86(8) y
C25 Ru1 Ru2 94.83(8) y
O1 Ru1 Ru2 85.10(5) y
O2 Ru1 Ru2 81.38(5) y
C1 Ru1 Ru2 153.10(7) y
C2 Ru1 Ru2 165.05(6) y
C26 Ru1 C10A 118.99(9) y
C25 Ru1 C10A 75.49(9) y
O1 Ru1 C10A 102.28(7) y
O2 Ru1 C10A 64.40(7) y
C1 Ru1 C10A 24.28(7) y
C2 Ru1 C10A 48.67(8) y
Ru2 Ru1 C10A 144.06(5) y
C26 Ru1 C2A 67.35(9) y
C25 Ru1 C2A 77.14(9) y
O1 Ru1 C2A 104.14(7) y
O2 Ru1 C2A 116.14(6) y
C1 Ru1 C2A 46.58(8) y
C2 Ru1 C2A 22.33(7) y
Ru2 Ru1 C2A 160.32(4) y
C10A Ru1 C2A 51.77(6) y
C21 O1 Ru1 117.00(17) n
C22 O2 Ru1 120.30(17) n
O5 C25 Ru1 178.9(2) n
O6 C26 Ru1 178.1(2) n
C27 Ru2 C28 87.48(13) y
C27 Ru2 O4 94.62(11) y
C28 Ru2 O4 177.90(11) y
C27 Ru2 O3 175.63(10) y
C28 Ru2 O3 92.54(11) y
O4 Ru2 O3 85.36(8) y
C27 Ru2 C11 110.69(12) y
C28 Ru2 C11 96.81(11) y
O4 Ru2 C11 82.59(9) y
O3 Ru2 C11 73.65(9) y
C27 Ru2 C12 78.68(11) y
C28 Ru2 C12 95.71(11) y
O4 Ru2 C12 84.86(9) y
O3 Ru2 C12 105.66(9) y
C11 Ru2 C12 32.01(10) y
C27 Ru2 Ru1 94.49(9) y
C28 Ru2 Ru1 94.64(8) y
O4 Ru2 Ru1 85.06(5) y
O3 Ru2 Ru1 81.16(5) y
C11 Ru2 Ru1 152.69(7) y
C12 Ru2 Ru1 167.32(7) y
C27 Ru2 C20A 120.79(10) y
C28 Ru2 C20A 75.44(10) y
O4 Ru2 C20A 103.54(7) y
O3 Ru2 C20A 63.37(7) y
C11 Ru2 C20A 24.56(9) y
C12 Ru2 C20A 48.44(8) y
Ru1 Ru2 C20A 142.23(5) y
C27 Ru2 C12A 69.30(10) y
C28 Ru2 C12A 75.20(10) y
O4 Ru2 C12A 105.67(7) y
O3 Ru2 C12A 114.93(7) y
C11 Ru2 C12A 46.30(8) y
C12 Ru2 C12A 22.41(8) y
Ru1 Ru2 C12A 160.89(5) y
C20A Ru2 C12A 51.62(7) y
C21 O3 Ru2 121.21(17) n
C22 O4 Ru2 117.73(18) n
O7 C27 Ru2 178.9(3) n
O8 C28 Ru2 179.7(3) n
O3 C21 O1 128.5(3) n
O3 C21 C23 116.3(2) n
O1 C21 C23 115.2(2) n
F1 C23 F3 109.3(4) n
F1 C23 F2 107.0(4) n
F3 C23 F2 107.4(4) n
F1 C23 C21 110.2(3) n
F3 C23 C21 111.8(3) n
F2 C23 C21 110.9(3) n
O2 C22 O4 129.1(3) n
O2 C22 C24 116.0(2) n
O4 C22 C24 114.8(2) n
F5 C24 F6 107.8(4) n
F5 C24 F4 107.7(4) n
F6 C24 F4 109.6(4) n
F5 C24 C22 109.2(3) n
F6 C24 C22 111.8(3) n
F4 C24 C22 110.6(3) n
C2 C1 C10A 121.5(2) y
C2 C1 Ru1 77.88(15) y
C10A C1 Ru1 112.05(17) y
C2 C1 H1 119.1(17) n
C10A C1 H1 117.7(17) n
Ru1 C1 H1 93.1(17) n
C1 C2 C2A 122.3(2) y
C1 C2 Ru1 69.59(15) y
C2A C2 Ru1 116.11(17) y
C1 C2 H2 119.1(18) n
C2A C2 H2 116.9(18) n
Ru1 C2 H2 96.8(18) n
C2B C2A C3 114.2(2) y
C2B C2A C2 113.9(2) y
C3 C2A C2 130.4(3) y
C2B C2A Ru1 97.78(16) y
C3 C2A Ru1 138.15(18) y
C2 C2A Ru1 41.57(12) y
C2A C2B C4B 122.8(2) y
C2A C2B C10B 123.4(2) y
C4B C2B C10B 108.0(2) y
C4 C3 C2A 122.0(3) y
C4 C3 H3 119(2) n
C2A C3 H3 119(2) n
C3 C4 C4A 122.2(3) y
C3 C4 H4 118(2) n
C4A C4 H4 120(2) n
C4B C4A C4 114.3(2) y
C4B C4A C5 114.0(3) y
C4 C4A C5 130.4(3) y
C4A C4B C2B 122.8(2) y
C4A C4B C6B 123.1(2) y
C2B C4B C6B 107.8(2) y
C6 C5 C4A 122.1(3) y
C6 C5 H5 116(2) n
C4A C5 H5 121(2) n
C5 C6 C6A 122.2(3) y
C5 C6 H6 119(2) n
C6A C6 H6 118(2) n
C6B C6A C7 114.3(3) y
C6B C6A C6 113.9(3) y
C7 C6A C6 130.8(3) y
C6A C6B C4B 123.1(3) y
C6A C6B C8B 122.7(3) y
C4B C6B C8B 108.2(2) y
C8 C7 C6A 122.3(3) y
C8 C7 H7 119(2) n
C6A C7 H7 118(2) n
C7 C8 C8A 121.8(3) y
C7 C8 H8 119(2) n
C8A C8 H8 119(2) n
C8B C8A C9 114.1(2) y
C8B C8A C8 114.5(3) y
C9 C8A C8 130.4(3) y
C8A C8B C10B 123.1(2) y
C8A C8B C6B 123.0(2) y
C10B C8B C6B 108.0(2) y
C10 C9 C8A 122.2(3) n
C10 C9 H9 118.3(19) n
C8A C9 H9 119.2(19) n
C9 C10 C10A 121.6(3) y
C9 C10 H10 117.6(19) n
C10A C10 H10 120.8(19) n
C10B C10A C10 114.6(2) y
C10B C10A C1 114.4(2) y
C10 C10A C1 129.7(2) y
C10B C10A Ru1 102.11(16) y
C10 C10A Ru1 131.66(17) y
C1 C10A Ru1 43.66(12) y
C10A C10B C8B 122.6(2) y
C10A C10B C2B 123.7(2) y
C8B C10B C2B 108.1(2) y
C12 C11 C20A 121.4(3) y
C12 C11 Ru2 78.21(16) y
C20A C11 Ru2 110.64(18) y
C12 C11 H11 116.4(19) n
C20A C11 H11 121.0(18) n
Ru2 C11 H11 91.3(18) n
C11 C12 C12A 122.6(3) y
C11 C12 Ru2 69.79(16) y
C12A C12 Ru2 115.22(18) y
C11 C12 H12 120(2) n
C12A C12 H12 116(2) n
Ru2 C12 H12 99(2) n
C12B C12A C13 114.5(3) y
C12B C12A C12 113.6(3) y
C13 C12A C12 130.4(3) y
C12B C12A Ru2 96.10(17) y
C13 C12A Ru2 139.3(2) y
C12 C12A Ru2 42.37(13) y
C12A C12B C14B 122.7(3) y
C12A C12B C20B 123.6(3) y
C14B C12B C20B 107.8(2) y
C14 C13 C12A 121.9(3) y
C14 C13 H13 116(2) n
C12A C13 H13 121(2) n
C13 C14 C14A 122.4(3) y
C13 C14 H14 118(2) n
C14A C14 H14 119(2) n
C14B C14A C14 114.4(3) y
C14B C14A C15 113.6(3) y
C14 C14A C15 130.6(3) y
C14A C14B C16B 123.5(3) y
C14A C14B C12B 123.0(3) y
C16B C14B C12B 107.8(2) y
C16 C15 C14A 122.2(3) y
C16 C15 H15 118(2) n
C14A C15 H15 119(2) n
C15 C16 C16A 122.5(3) y
C15 C16 H16 120(2) n
C16A C16 H16 117(2) n
C16B C16A C17 114.7(3) y
C16B C16A C16 113.6(3) y
C17 C16A C16 130.5(3) y
C16A C16B C18B 122.4(3) y
C16A C16B C14B 122.9(3) y
C18B C16B C14B 108.4(2) y
C18 C17 C16A 122.2(3) y
C18 C17 H17 117(2) n
C16A C17 H17 121(2) n
C17 C18 C18A 121.9(3) y
C17 C18 H18 121(2) n
C18A C18 H18 117(2) n
C18B C18A C19 114.3(3) y
C18B C18A C18 114.6(3) y
C19 C18A C18 129.8(3) y
C18A C18B C20B 122.8(3) y
C18A C18B C16B 123.1(3) y
C20B C18B C16B 107.8(2) y
C20 C19 C18A 122.1(3) y
C20 C19 H19 117.4(18) n
C18A C19 H19 120.5(18) n
C19 C20 C20A 121.9(3) y
C19 C20 H20 115(2) n
C20A C20 H20 123(2) n
C20B C20A C20 114.2(3) y
C20B C20A C11 114.4(3) y
C20 C20A C11 130.2(3) y
C20B C20A Ru2 100.60(17) y
C20 C20A Ru2 132.15(19) y
C11 C20A Ru2 44.80(13) y
C20A C20B C18B 122.9(3) y
C20A C20B C12B 123.2(3) y
C18B C20B C12B 108.2(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C26 1.851(3) y
Ru1 C25 1.853(3) y
Ru1 O1 2.1305(18) y
Ru1 O2 2.1646(18) y
Ru1 C1 2.443(3) y
Ru1 C2 2.548(3) y
Ru1 Ru2 2.6649(3) y
O1 C21 1.254(3) n
O2 C22 1.244(3) n
C25 O5 1.139(3) n
C26 O6 1.140(3) n
Ru2 C27 1.850(3) y
Ru2 C28 1.854(3) y
Ru2 O4 2.1339(19) y
Ru2 O3 2.1544(19) y
Ru2 C11 2.468(3) y
Ru2 C12 2.574(3) y
O3 C21 1.248(3) n
O4 C22 1.249(3) n
C27 O7 1.139(4) n
C28 O8 1.138(3) n
C21 C23 1.537(4) n
C23 F1 1.329(5) n
C23 F3 1.340(5) n
C23 F2 1.346(5) n
C22 C24 1.536(4) n
C24 F5 1.325(5) n
C24 F6 1.345(5) n
C24 F4 1.369(6) n
C1 C2 1.401(4) y
C1 C10A 1.455(4) y
C1 H1 0.94(3) n
C2 C2A 1.459(4) y
C2 H2 0.96(3) n
C2A C2B 1.377(3) y
C2A C3 1.440(4) n
C2B C4B 1.416(3) y
C2B C10B 1.421(3) y
C3 C4 1.377(4) y
C3 H3 0.84(3) n
C4 C4A 1.436(4) y
C4 H4 0.84(3) n
C4A C4B 1.374(4) y
C4A C5 1.447(4) y
C4B C6B 1.417(4) y
C5 C6 1.380(5) y
C5 H5 0.88(3) n
C6 C6A 1.446(4) y
C6 H6 0.91(4) n
C6A C6B 1.379(4) y
C6A C7 1.444(4) y
C6B C8B 1.417(4) y
C7 C8 1.376(4) y
C7 H7 0.89(3) n
C8 C8A 1.444(4) y
C8 H8 0.93(3) n
C8A C8B 1.373(4) y
C8A C9 1.439(4) y
C8B C10B 1.409(3) y
C9 C10 1.382(4) y
C9 H9 0.90(3) n
C10 C10A 1.437(4) y
C10 H10 0.97(3) n
C10A C10B 1.376(3) y
C11 C12 1.394(4) y
C11 C20A 1.455(4) y
C11 H11 0.99(3) n
C12 C12A 1.456(4) y
C12 H12 0.94(3) n
C12A C12B 1.373(4) y
C12A C13 1.446(4) y
C12B C14B 1.417(4) y
C12B C20B 1.421(4) y
C13 C14 1.373(5) y
C13 H13 0.92(4) n
C14 C14A 1.436(5) y
C14 H14 0.88(3) n
C14A C14B 1.372(4) y
C14A C15 1.449(5) y
C14B C16B 1.415(4) y
C15 C16 1.372(5) y
C15 H15 0.95(4) n
C16 C16A 1.443(5) y
C16 H16 0.90(4) n
C16A C16B 1.378(4) y
C16A C17 1.440(5) y
C16B C18B 1.415(4) y
C17 C18 1.370(5) y
C17 H17 0.90(4) n
C18 C18A 1.446(4) y
C18 H18 0.92(4) n
C18A C18B 1.369(4) y
C18A C19 1.437(5) y
C18B C20B 1.411(4) y
C19 C20 1.378(5) y
C19 H19 0.98(3) n
C20 C20A 1.438(4) y
C20 H20 0.90(4) n
C20A C20B 1.376(4) y
