#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:49:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179938 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/33/7023393.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_7023393
loop_
_publ_author_name
'Nishio, Masaki'
'Motokawa, Natsuko'
'Takemura, Miho'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Modification of charge transfer in a two-dimensional donor/acceptor
 framework by the insertion of another donor-type molecule into
 electronegative interlayer pockets.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15898
_journal_page_last               15901
_journal_paper_doi               10.1039/c3dt51271a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C65 H26 Cl10 F28 N4 O16 Ru4'
_chemical_formula_sum            'C65 H26 Cl10 F28 N4 O16 Ru4'
_chemical_formula_weight         2409.70
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.418(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.895(4)
_cell_length_b                   21.386(7)
_cell_length_c                   20.452(7)
_cell_measurement_reflns_used    10151
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.03
_cell_volume                     4270(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2340.00
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.680
_refine_diff_density_min         -1.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     647
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     349
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1246P)²+75.3887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2739
_reflns_number_gt                5218
_reflns_number_total             7634
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt51271a.txt
_cod_data_source_block           '_Ru2-CF3CO2-TCNQF4-pyrene_2'
_cod_database_code               7023393
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,1/2-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
Ru(1) Ru 0.97441(9) 0.55017(4) 0.48209(4) 0.0265(3) Uani 1.0 4 d .
Ru(2) Ru 0.50782(9) 0.55222(4) 0.01164(4) 0.0221(3) Uani 1.0 4 d .
Cl(1) Cl 0.730(3) 0.2500 0.4295(10) 0.111(6) Uani 0.5000 2 d .
Cl(2) Cl 1.154(3) 0.2500 0.4088(10) 0.195(17) Uani 0.5000 2 d .
Cl(3) Cl 0.8321(15) 0.3284(5) 0.3300(5) 0.080(4) Uani 0.5000 4 d .
Cl(4) Cl 0.9333(19) 0.3162(8) 0.3098(8) 0.127(6) Uani 0.5000 4 d .
Cl(5) Cl 1.0052(12) 0.3220(6) 0.1870(6) 0.091(3) Uani 0.5000 4 d .
Cl(6) Cl 0.9978(13) 0.2955(5) 0.1141(7) 0.103(4) Uani 0.5000 4 d .
Cl(7) Cl 0.8530(7) 0.3285(4) 0.0341(4) 0.0484(16) Uani 0.5000 4 d .
Cl(8) Cl 0.6814(12) 0.2741(4) 0.0660(6) 0.086(3) Uani 0.5000 4 d .
Cl(9) Cl -0.3718(10) 0.6818(4) -0.1226(5) 0.072(3) Uani 0.5000 4 d .
Cl(10) Cl 1.139(3) 0.2500 0.3695(11) 0.136(10) Uani 0.5000 2 d .
Cl(11) Cl -0.430(3) 0.6848(14) -0.2714(14) 0.235(13) Uani 0.5000 4 d .
Cl(12) Cl 0.8418(19) 0.2500 0.4392(7) 0.079(4) Uani 0.5000 2 d .
F(1) F 0.5704(11) 0.3920(7) 0.4379(7) 0.122(4) Uani 1.0 4 d .
F(2) F 0.5154(12) 0.4847(7) 0.4295(8) 0.122(4) Uani 1.0 4 d .
F(3) F 0.5877(12) 0.4471(8) 0.3523(7) 0.125(4) Uani 1.0 4 d .
F(4) F 0.9292(9) 0.5421(5) 0.7216(4) 0.063(3) Uani 1.0 4 d .
F(5) F 0.7563(10) 0.5881(4) 0.6638(5) 0.067(3) Uani 1.0 4 d .
F(6) F 0.7496(9) 0.4908(4) 0.6812(5) 0.058(2) Uani 1.0 4 d .
F(7) F 0.1876(10) 0.5024(5) 0.1529(5) 0.069(3) Uani 1.0 4 d .
F(8) F 0.0587(9) 0.5316(4) 0.0643(5) 0.062(2) Uani 1.0 4 d .
F(9) F 0.0900(9) 0.4346(4) 0.0810(6) 0.068(3) Uani 1.0 4 d .
F(10) F 0.8711(17) 0.4706(8) 0.1727(7) 0.133(4) Uani 1.0 4 d .
F(11) F 0.7319(16) 0.4995(5) 0.2260(5) 0.118(4) Uani 1.0 4 d .
F(12) F 0.7348(15) 0.4049(5) 0.2015(5) 0.110(4) Uani 1.0 4 d .
F(13) F 0.7717(6) 0.6388(3) 0.3122(3) 0.0190(12) Uani 1.0 4 d .
F(14) F 0.6595(6) 0.6388(3) 0.1860(3) 0.0172(11) Uani 1.0 4 d .
O(1) O 0.7830(8) 0.5203(4) 0.4384(4) 0.0335(19) Uani 1.0 4 d .
O(2) O 0.8318(9) 0.4220(4) 0.4746(4) 0.0317(18) Uani 1.0 4 d .
O(3) O 0.8961(8) 0.5687(4) 0.5669(4) 0.0301(18) Uani 1.0 4 d .
O(4) O 0.9455(9) 0.4700(4) 0.6034(4) 0.0307(18) Uani 1.0 4 d .
O(5) O 0.3320(8) 0.5462(3) 0.0546(4) 0.0301(18) Uani 1.0 4 d .
O(6) O 0.3159(8) 0.4434(3) 0.0309(4) 0.0258(16) Uani 1.0 4 d .
O(7) O 0.6256(9) 0.5308(4) 0.1019(4) 0.0335(19) Uani 1.0 4 d .
O(8) O 0.6067(8) 0.4276(3) 0.0799(4) 0.0297(18) Uani 1.0 4 d .
N(1) N 0.9142(9) 0.6499(4) 0.4500(4) 0.0206(16) Uani 1.0 4 d .
N(2) N 0.5335(9) 0.6530(4) 0.0413(4) 0.0194(16) Uani 1.0 4 d .
C(1) C 0.7531(13) 0.4631(6) 0.4441(6) 0.039(3) Uani 1.0 4 d .
C(2) C 0.612(2) 0.4421(13) 0.4136(13) 0.105(4) Uani 1.0 4 d .
C(3) C 0.8963(12) 0.5230(5) 0.6068(6) 0.030(3) Uani 1.0 4 d .
C(4) C 0.8337(15) 0.5374(7) 0.6707(7) 0.048(3) Uani 1.0 4 d .
C(5) C 0.2797(12) 0.4925(6) 0.0550(6) 0.031(3) Uani 1.0 4 d .
C(6) C 0.1525(16) 0.4890(8) 0.0892(9) 0.058(3) Uani 1.0 4 d .
C(7) C 0.6474(14) 0.4745(5) 0.1151(6) 0.036(3) Uani 1.0 4 d .
C(8) C 0.732(3) 0.4602(10) 0.1811(10) 0.105(4) Uani 1.0 4 d .
C(9) C 0.8779(10) 0.6931(5) 0.4204(5) 0.0184(16) Uani 1.0 4 d .
C(10) C 0.8387(13) 0.7500 0.3841(7) 0.0160(18) Uani 1.0 2 d .
C(11) C 0.7800(12) 0.7500 0.3186(7) 0.0145(18) Uani 1.0 2 d .
C(12) C 0.7445(9) 0.6926(4) 0.2820(5) 0.0154(15) Uani 1.0 4 d .
C(13) C 0.6881(9) 0.6936(4) 0.2172(5) 0.0136(14) Uani 1.0 4 d .
C(14) C 0.6539(12) 0.7500 0.1790(6) 0.0126(18) Uani 1.0 2 d .
C(15) C 0.5968(13) 0.7500 0.1149(6) 0.0145(18) Uani 1.0 2 d .
C(16) C 0.5633(10) 0.6943(4) 0.0756(5) 0.0167(16) Uani 1.0 4 d .
C(17) C 0.5659(19) 0.7500 0.4579(11) 0.054(3) Uani 1.0 2 d .
C(18) C 0.5416(13) 0.8042(8) 0.4276(7) 0.050(3) Uani 1.0 4 d .
C(19) C 0.4838(12) 0.8082(7) 0.3582(7) 0.0412(18) Uani 1.0 4 d .
C(20) C 0.4558(12) 0.8644(6) 0.3234(7) 0.0404(19) Uani 1.0 4 d .
C(21) C 0.4003(11) 0.8647(6) 0.2608(7) 0.0373(18) Uani 1.0 4 d .
C(22) C 0.3674(11) 0.8072(6) 0.2231(6) 0.0318(17) Uani 1.0 4 d .
C(23) C 0.3966(14) 0.7500 0.2575(8) 0.030(2) Uani 1.0 2 d .
C(24) C 0.4549(15) 0.7500 0.3246(9) 0.034(2) Uani 1.0 2 d .
C(25) C 0.3073(11) 0.8056(6) 0.1554(7) 0.037(2) Uani 1.0 4 d .
C(26) C 0.2795(16) 0.7500 0.1228(10) 0.041(3) Uani 1.0 2 d .
C(27) C 0.1571(17) 0.7500 0.3743(10) 0.045(3) Uani 1.0 2 d .
C(28) C 0.1296(12) 0.8056(7) 0.3420(7) 0.042(2) Uani 1.0 4 d .
C(29) C 0.0671(11) 0.8079(6) 0.2740(7) 0.0354(17) Uani 1.0 4 d .
C(30) C 0.0331(12) 0.8653(6) 0.2398(7) 0.0400(19) Uani 1.0 4 d .
C(31) C -0.0227(12) 0.8650(7) 0.1754(7) 0.0424(19) Uani 1.0 4 d .
C(32) C -0.0518(12) 0.8075(7) 0.1382(7) 0.0410(18) Uani 1.0 4 d .
C(33) C -0.0228(15) 0.7500 0.1734(9) 0.034(2) Uani 1.0 2 d .
C(34) C 0.0368(14) 0.7500 0.2401(9) 0.031(2) Uani 1.0 2 d .
C(35) C -0.1102(13) 0.8040(8) 0.0713(8) 0.051(3) Uani 1.0 4 d .
C(36) C -0.1337(19) 0.7500 0.0401(11) 0.056(3) Uani 1.0 2 d .
C(37) C 0.939(5) 0.2828(11) 0.3901(15) 0.188(19) Uani 1.0 4 d .
C(38) C 0.894(3) 0.2500 0.1491(16) 0.110(12) Uani 1.0 2 d .
C(39) C 0.780(3) 0.2897(10) 0.0931(11) 0.025(5) Uiso 0.5000 4 d .
C(40) C -0.401(4) 0.616(4) -0.2102(18) 0.13(3) Uani 0.5000 4 d .
H(1) H 0.6027 0.7500 0.5038 0.0653 Uiso 1.0 2 calc R
H(2) H 0.5628 0.8416 0.4521 0.0595 Uiso 1.0 4 calc R
H(3) H 0.4775 0.9030 0.3457 0.0484 Uiso 1.0 4 calc R
H(4) H 0.3807 0.9037 0.2391 0.0447 Uiso 1.0 4 calc R
H(5) H 0.2860 0.8437 0.1322 0.0444 Uiso 1.0 4 calc R
H(6) H 0.2406 0.7500 0.0771 0.0486 Uiso 1.0 2 calc R
H(7) H 0.1960 0.7500 0.4199 0.0540 Uiso 1.0 2 calc R
H(8) H 0.1526 0.8436 0.3653 0.0499 Uiso 1.0 4 calc R
H(9) H 0.0501 0.9039 0.2627 0.0480 Uiso 1.0 4 calc R
H(10) H -0.0438 0.9038 0.1535 0.0509 Uiso 1.0 4 calc R
H(11) H -0.1336 0.8417 0.0474 0.0615 Uiso 1.0 4 calc R
H(12) H -0.1685 0.7500 -0.0060 0.0666 Uiso 1.0 2 calc R
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)
;
N N 0.0061 0.0033
;
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)
;
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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru(1) Ru(1) O(1) 89.3(3) yes 3_766 .
Ru(1) Ru(1) O(2) 89.5(2) yes 3_766 3_766
Ru(1) Ru(1) O(3) 90.3(2) yes 3_766 .
Ru(1) Ru(1) O(4) 88.8(2) yes 3_766 3_766
Ru(1) Ru(1) N(1) 176.8(3) yes 3_766 .
O(1) Ru(1) O(2) 178.6(3) yes . 3_766
O(1) Ru(1) O(3) 88.8(4) yes . .
O(1) Ru(1) O(4) 91.2(4) yes . 3_766
O(1) Ru(1) N(1) 89.2(3) yes . .
O(2) Ru(1) O(3) 92.0(3) yes 3_766 .
O(2) Ru(1) O(4) 88.0(3) yes 3_766 3_766
O(2) Ru(1) N(1) 92.0(3) yes 3_766 .
O(3) Ru(1) O(4) 179.1(3) yes . 3_766
O(3) Ru(1) N(1) 86.9(3) yes . .
O(4) Ru(1) N(1) 94.0(3) yes 3_766 .
Ru(2) Ru(2) O(5) 89.71(19) yes 3_665 .
Ru(2) Ru(2) O(6) 89.43(19) yes 3_665 3_665
Ru(2) Ru(2) O(7) 88.8(2) yes 3_665 .
Ru(2) Ru(2) O(8) 90.38(19) yes 3_665 3_665
Ru(2) Ru(2) N(2) 175.8(2) yes 3_665 .
O(5) Ru(2) O(6) 179.0(3) yes . 3_665
O(5) Ru(2) O(7) 89.8(4) yes . .
O(5) Ru(2) O(8) 91.3(4) yes . 3_665
O(5) Ru(2) N(2) 90.6(3) yes . .
O(6) Ru(2) O(7) 89.7(4) yes 3_665 .
O(6) Ru(2) O(8) 89.1(3) yes 3_665 3_665
O(6) Ru(2) N(2) 90.2(3) yes 3_665 .
O(7) Ru(2) O(8) 178.6(4) yes . 3_665
O(7) Ru(2) N(2) 87.1(3) yes . .
O(8) Ru(2) N(2) 93.8(3) yes 3_665 .
C(37) Cl(1) C(37) 33.4(10) yes . 4_555
C(37) Cl(2) C(37) 37.0(11) yes . 4_555
Cl(4) Cl(3) C(37) 71.0(17) yes . .
Cl(3) Cl(4) Cl(10) 126.9(13) yes . .
Cl(3) Cl(4) C(37) 70.5(17) yes . .
Cl(10) Cl(4) C(37) 56.4(16) yes . .
Cl(6) Cl(5) C(38) 54.2(12) yes . .
Cl(5) Cl(6) Cl(6) 111.0(10) yes . 4_555
Cl(5) Cl(6) Cl(7) 122.0(8) yes . .
Cl(5) Cl(6) C(38) 74.9(12) yes . .
Cl(5) Cl(6) C(39) 95.7(10) yes . .
Cl(6) Cl(6) Cl(7) 109.5(7) yes 4_555 .
Cl(6) Cl(6) C(38) 54.1(9) yes 4_555 .
Cl(6) Cl(6) C(39) 86.7(9) yes 4_555 .
Cl(7) Cl(6) C(38) 98.1(12) yes . .
Cl(7) Cl(6) C(39) 47.8(7) yes . .
C(38) Cl(6) C(39) 51.4(12) yes . .
Cl(6) Cl(7) Cl(8) 92.9(6) yes . .
Cl(6) Cl(7) C(39) 66.5(8) yes . .
Cl(8) Cl(7) C(39) 28.4(8) yes . .
Cl(7) Cl(8) Cl(8) 121.3(11) yes . 4_555
Cl(7) Cl(8) C(39) 48.1(13) yes . .
Cl(7) Cl(8) C(39) 95.0(10) yes . 4_555
Cl(8) Cl(8) C(39) 107.7(16) yes 4_555 .
Cl(8) Cl(8) C(39) 37.4(10) yes 4_555 4_555
C(39) Cl(8) C(39) 70.3(14) yes . 4_555
Cl(4) Cl(10) Cl(4) 65.7(8) yes . 4_555
Cl(4) Cl(10) C(37) 42.4(10) yes . .
Cl(4) Cl(10) C(37) 66.9(12) yes . 4_555
Cl(4) Cl(10) C(37) 66.9(12) yes 4_555 .
Cl(4) Cl(10) C(37) 42.4(10) yes 4_555 4_555
C(37) Cl(10) C(37) 37.2(11) yes . 4_555
C(37) Cl(12) C(37) 50.1(15) yes . 4_555
Ru(1) O(1) C(1) 118.1(8) yes . .
Ru(1) O(2) C(1) 117.6(8) yes 3_766 .
Ru(1) O(3) C(3) 115.7(7) yes . .
Ru(1) O(4) C(3) 116.4(8) yes 3_766 .
Ru(2) O(5) C(5) 115.6(8) yes . .
Ru(2) O(6) C(5) 116.5(7) yes 3_665 .
Ru(2) O(7) C(7) 117.4(7) yes . .
Ru(2) O(8) C(7) 115.2(7) yes 3_665 .
Ru(1) N(1) C(9) 164.4(8) yes . .
Ru(2) N(2) C(16) 157.1(8) yes . .
O(1) C(1) O(2) 125.5(11) yes . .
O(1) C(1) C(2) 117.7(14) yes . .
O(2) C(1) C(2) 116.8(14) yes . .
F(1) C(2) F(2) 100.6(18) yes . .
F(1) C(2) F(3) 116(2) yes . .
F(1) C(2) C(1) 115.1(18) yes . .
F(2) C(2) F(3) 98.9(18) yes . .
F(2) C(2) C(1) 109.5(19) yes . .
F(3) C(2) C(1) 113.8(19) yes . .
O(3) C(3) O(4) 128.6(11) yes . .
O(3) C(3) C(4) 115.1(10) yes . .
O(4) C(3) C(4) 116.1(11) yes . .
F(4) C(4) F(5) 111.0(12) yes . .
F(4) C(4) F(6) 108.8(12) yes . .
F(4) C(4) C(3) 110.6(12) yes . .
F(5) C(4) F(6) 105.2(12) yes . .
F(5) C(4) C(3) 112.0(11) yes . .
F(6) C(4) C(3) 109.1(11) yes . .
O(5) C(5) O(6) 128.7(12) yes . .
O(5) C(5) C(6) 114.4(11) yes . .
O(6) C(5) C(6) 116.8(11) yes . .
F(7) C(6) F(8) 106.3(13) yes . .
F(7) C(6) F(9) 111.0(14) yes . .
F(7) C(6) C(5) 109.6(12) yes . .
F(8) C(6) F(9) 105.7(12) yes . .
F(8) C(6) C(5) 111.2(13) yes . .
F(9) C(6) C(5) 112.8(13) yes . .
O(7) C(7) O(8) 128.2(11) yes . .
O(7) C(7) C(8) 116.3(12) yes . .
O(8) C(7) C(8) 115.4(12) yes . .
F(10) C(8) F(11) 95.6(18) yes . .
F(10) C(8) F(12) 102(2) yes . .
F(10) C(8) C(7) 105.3(17) yes . .
F(11) C(8) F(12) 113.2(18) yes . .
F(11) C(8) C(7) 117.5(18) yes . .
F(12) C(8) C(7) 118.3(17) yes . .
N(1) C(9) C(10) 176.8(10) yes . .
C(9) C(10) C(9) 114.7(11) yes . 4_565
C(9) C(10) C(11) 122.5(6) yes . .
C(9) C(10) C(11) 122.5(6) yes 4_565 .
C(10) C(11) C(12) 122.2(6) yes . .
C(10) C(11) C(12) 122.2(6) yes . 4_565
C(12) C(11) C(12) 115.5(11) yes . 4_565
F(13) C(12) C(11) 119.0(8) yes . .
F(13) C(12) C(13) 119.6(8) yes . .
C(11) C(12) C(13) 121.4(9) yes . .
F(14) C(13) C(12) 118.4(8) yes . .
F(14) C(13) C(14) 117.2(8) yes . .
C(12) C(13) C(14) 124.4(9) yes . .
C(13) C(14) C(13) 113.0(9) yes . 4_565
C(13) C(14) C(15) 123.5(6) yes . .
C(13) C(14) C(15) 123.5(6) yes 4_565 .
C(14) C(15) C(16) 124.5(6) yes . .
C(14) C(15) C(16) 124.5(6) yes . 4_565
C(16) C(15) C(16) 111.0(9) yes . 4_565
N(2) C(16) C(15) 175.5(10) yes . .
C(18) C(17) C(18) 123.1(19) yes . 4_565
C(17) C(18) C(19) 121.9(15) yes . .
C(18) C(19) C(20) 124.4(13) yes . .
C(18) C(19) C(24) 115.9(13) yes . .
C(20) C(19) C(24) 119.7(12) yes . .
C(19) C(20) C(21) 121.2(13) yes . .
C(20) C(21) C(22) 122.3(12) yes . .
C(21) C(22) C(23) 117.1(11) yes . .
C(21) C(22) C(25) 123.9(11) yes . .
C(23) C(22) C(25) 119.0(11) yes . .
C(22) C(23) C(22) 119.3(13) yes . 4_565
C(22) C(23) C(24) 120.4(7) yes . .
C(22) C(23) C(24) 120.4(7) yes 4_565 .
C(19) C(24) C(19) 121.4(15) yes . 4_565
C(19) C(24) C(23) 119.3(8) yes . .
C(19) C(24) C(23) 119.3(8) yes 4_565 .
C(22) C(25) C(26) 121.0(13) yes . .
C(25) C(26) C(25) 120.6(16) yes . 4_565
C(28) C(27) C(28) 121.1(16) yes . 4_565
C(27) C(28) C(29) 121.4(13) yes . .
C(28) C(29) C(30) 122.5(12) yes . .
C(28) C(29) C(34) 117.9(12) yes . .
C(30) C(29) C(34) 119.6(12) yes . .
C(29) C(30) C(31) 120.3(12) yes . .
C(30) C(31) C(32) 122.3(13) yes . .
C(31) C(32) C(33) 117.3(12) yes . .
C(31) C(32) C(35) 125.1(13) yes . .
C(33) C(32) C(35) 117.6(13) yes . .
C(32) C(33) C(32) 118.6(14) yes . 4_565
C(32) C(33) C(34) 120.7(8) yes . .
C(32) C(33) C(34) 120.7(8) yes 4_565 .
C(29) C(34) C(29) 120.4(14) yes . 4_565
C(29) C(34) C(33) 119.8(8) yes . .
C(29) C(34) C(33) 119.8(8) yes 4_565 .
C(32) C(35) C(36) 122.1(15) yes . .
C(35) C(36) C(35) 121.9(19) yes . 4_565
Cl(1) C(37) Cl(2) 133.9(13) yes . .
Cl(1) C(37) Cl(3) 86.8(19) yes . .
Cl(1) C(37) Cl(4) 121(2) yes . .
Cl(1) C(37) Cl(10) 143.8(12) yes . .
Cl(1) C(37) Cl(12) 21.7(10) yes . .
Cl(1) C(37) C(37) 73(3) yes . 4_555
Cl(2) C(37) Cl(3) 138(3) yes . .
Cl(2) C(37) Cl(4) 100(2) yes . .
Cl(2) C(37) Cl(10) 20.7(9) yes . .
Cl(2) C(37) Cl(12) 113.5(16) yes . .
Cl(2) C(37) C(37) 71(3) yes . 4_555
Cl(3) C(37) Cl(4) 38.5(10) yes . .
Cl(3) C(37) Cl(10) 120(2) yes . .
Cl(3) C(37) Cl(12) 108(3) yes . .
Cl(3) C(37) C(37) 123(3) yes . 4_555
Cl(4) C(37) Cl(10) 81.2(18) yes . .
Cl(4) C(37) Cl(12) 142(3) yes . .
Cl(4) C(37) C(37) 114(3) yes . 4_555
Cl(10) C(37) Cl(12) 127.6(16) yes . .
Cl(10) C(37) C(37) 71(3) yes . 4_555
Cl(12) C(37) C(37) 65(3) yes . 4_555
Cl(5) C(38) Cl(5) 102.4(14) yes . 4_555
Cl(5) C(38) Cl(6) 50.9(8) yes . .
Cl(5) C(38) Cl(6) 106.4(16) yes . 4_555
Cl(5) C(38) C(39) 98.0(9) yes . .
Cl(5) C(38) C(39) 157.0(16) yes . 4_555
Cl(5) C(38) Cl(6) 106.4(16) yes 4_555 .
Cl(5) C(38) Cl(6) 50.9(8) yes 4_555 4_555
Cl(5) C(38) C(39) 157.0(16) yes 4_555 .
Cl(5) C(38) C(39) 98.0(9) yes 4_555 4_555
Cl(6) C(38) Cl(6) 71.7(15) yes . 4_555
Cl(6) C(38) C(39) 78.7(14) yes . .
Cl(6) C(38) C(39) 113(2) yes . 4_555
Cl(6) C(38) C(39) 113(2) yes 4_555 .
Cl(6) C(38) C(39) 78.7(14) yes 4_555 4_555
C(39) C(38) C(39) 60.1(14) yes . 4_555
Cl(6) C(39) Cl(7) 65.7(9) yes . .
Cl(6) C(39) Cl(8) 155.6(19) yes . .
Cl(6) C(39) Cl(8) 128.0(13) yes . 4_555
Cl(6) C(39) C(38) 49.9(12) yes . .
Cl(6) C(39) C(39) 93.3(13) yes . 4_555
Cl(7) C(39) Cl(8) 103.5(16) yes . .
Cl(7) C(39) Cl(8) 116.1(13) yes . 4_555
Cl(7) C(39) C(38) 114.2(17) yes . .
Cl(7) C(39) C(39) 118.9(16) yes . 4_555
Cl(8) C(39) Cl(8) 34.8(9) yes . 4_555
Cl(8) C(39) C(38) 128.9(19) yes . .
Cl(8) C(39) C(39) 72.3(14) yes . 4_555
Cl(8) C(39) C(38) 95.8(13) yes 4_555 .
Cl(8) C(39) C(39) 37.4(9) yes 4_555 4_555
C(38) C(39) C(39) 60.0(11) yes . 4_555
Cl(9) C(40) Cl(11) 91(3) yes . .
C(18) C(17) H(1) 118.442 no . .
C(18) C(17) H(1) 118.442 no 4_565 .
C(17) C(18) H(2) 119.048 no . .
C(19) C(18) H(2) 119.056 no . .
C(19) C(20) H(3) 119.397 no . .
C(21) C(20) H(3) 119.385 no . .
C(20) C(21) H(4) 118.858 no . .
C(22) C(21) H(4) 118.853 no . .
C(22) C(25) H(5) 119.471 no . .
C(26) C(25) H(5) 119.493 no . .
C(25) C(26) H(6) 119.688 no . .
C(25) C(26) H(6) 119.688 no 4_565 .
C(28) C(27) H(7) 119.448 no . .
C(28) C(27) H(7) 119.448 no 4_565 .
C(27) C(28) H(8) 119.318 no . .
C(29) C(28) H(8) 119.310 no . .
C(29) C(30) H(9) 119.870 no . .
C(31) C(30) H(9) 119.862 no . .
C(30) C(31) H(10) 118.867 no . .
C(32) C(31) H(10) 118.857 no . .
C(32) C(35) H(11) 118.947 no . .
C(36) C(35) H(11) 118.944 no . .
C(35) C(36) H(12) 119.069 no . .
C(35) C(36) H(12) 119.069 no 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.2971(14) yes 3_766
Ru(1) O(1) 2.059(8) yes .
Ru(1) O(2) 2.064(8) yes 3_766
Ru(1) O(3) 2.051(8) yes .
Ru(1) O(4) 2.079(9) yes 3_766
Ru(1) N(1) 2.281(9) yes .
Ru(2) Ru(2) 2.2837(14) yes 3_665
Ru(2) O(5) 2.077(9) yes .
Ru(2) O(6) 2.076(8) yes 3_665
Ru(2) O(7) 2.067(8) yes .
Ru(2) O(8) 2.070(8) yes 3_665
Ru(2) N(2) 2.243(8) yes .
Cl(1) C(37) 2.44(6) yes .
Cl(1) C(37) 2.44(6) yes 4_555
Cl(2) C(37) 2.21(5) yes .
Cl(2) C(37) 2.21(5) yes 4_555
Cl(3) Cl(4) 1.17(3) yes .
Cl(3) C(37) 1.78(4) yes .
Cl(4) Cl(10) 2.61(3) yes .
Cl(4) C(37) 1.78(4) yes .
Cl(5) Cl(6) 1.587(18) yes .
Cl(5) C(38) 1.98(2) yes .
Cl(6) Cl(6) 1.945(16) yes 4_555
Cl(6) Cl(7) 2.113(14) yes .
Cl(6) C(38) 1.66(3) yes .
Cl(6) C(39) 2.13(3) yes .
Cl(7) Cl(8) 2.242(14) yes .
Cl(7) C(39) 1.72(3) yes .
Cl(8) Cl(8) 1.030(12) yes 4_555
Cl(8) C(39) 1.10(3) yes .
Cl(8) C(39) 1.72(3) yes 4_555
Cl(9) C(40) 2.27(6) yes .
Cl(10) C(37) 2.20(6) yes .
Cl(10) C(37) 2.20(6) yes 4_555
Cl(11) C(40) 1.93(7) yes .
Cl(12) C(37) 1.66(5) yes .
Cl(12) C(37) 1.66(5) yes 4_555
F(1) C(2) 1.28(3) yes .
F(2) C(2) 1.39(3) yes .
F(3) C(2) 1.24(3) yes .
F(4) C(4) 1.289(15) yes .
F(5) C(4) 1.322(17) yes .
F(6) C(4) 1.338(18) yes .
F(7) C(6) 1.323(19) yes .
F(8) C(6) 1.340(18) yes .
F(9) C(6) 1.315(18) yes .
F(10) C(8) 1.44(4) yes .
F(11) C(8) 1.25(3) yes .
F(12) C(8) 1.25(3) yes .
F(13) C(12) 1.313(11) yes .
F(14) C(13) 1.342(10) yes .
O(1) C(1) 1.269(15) yes .
O(2) C(1) 1.268(14) yes .
O(3) C(3) 1.272(14) yes .
O(4) C(3) 1.240(14) yes .
O(5) C(5) 1.262(14) yes .
O(6) C(5) 1.237(14) yes .
O(7) C(7) 1.244(13) yes .
O(8) C(7) 1.260(14) yes .
N(1) C(9) 1.132(12) yes .
N(2) C(16) 1.135(12) yes .
C(1) C(2) 1.50(3) yes .
C(3) C(4) 1.57(2) yes .
C(5) C(6) 1.54(3) yes .
C(7) C(8) 1.50(3) yes .
C(9) C(10) 1.444(12) yes .
C(10) C(11) 1.370(19) yes .
C(11) C(12) 1.450(12) yes .
C(11) C(12) 1.450(12) yes 4_565
C(12) C(13) 1.350(13) yes .
C(13) C(14) 1.448(11) yes .
C(14) C(15) 1.340(17) yes .
C(15) C(16) 1.445(11) yes .
C(15) C(16) 1.445(11) yes 4_565
C(17) C(18) 1.318(19) yes .
C(17) C(18) 1.318(19) yes 4_565
C(18) C(19) 1.443(19) yes .
C(19) C(20) 1.401(19) yes .
C(19) C(24) 1.429(16) yes .
C(20) C(21) 1.308(19) yes .
C(21) C(22) 1.461(17) yes .
C(22) C(23) 1.417(14) yes .
C(22) C(25) 1.415(17) yes .
C(23) C(24) 1.40(3) yes .
C(25) C(26) 1.369(16) yes .
C(27) C(28) 1.367(17) yes .
C(27) C(28) 1.367(17) yes 4_565
C(28) C(29) 1.427(18) yes .
C(29) C(30) 1.425(18) yes .
C(29) C(34) 1.427(15) yes .
C(30) C(31) 1.342(19) yes .
C(31) C(32) 1.450(19) yes .
C(32) C(33) 1.431(16) yes .
C(32) C(35) 1.397(19) yes .
C(33) C(34) 1.39(3) yes .
C(35) C(36) 1.322(19) yes .
C(37) C(37) 1.40(4) yes 4_555
C(38) C(39) 1.70(4) yes .
C(38) C(39) 1.70(4) yes 4_555
C(39) C(39) 1.70(3) yes 4_555
C(17) H(1) 0.949 no .
C(18) H(2) 0.950 no .
C(20) H(3) 0.950 no .
C(21) H(4) 0.950 no .
C(25) H(5) 0.950 no .
C(26) H(6) 0.951 no .
C(27) H(7) 0.950 no .
C(28) H(8) 0.950 no .
C(30) H(9) 0.950 no .
C(31) H(10) 0.950 no .
C(35) H(11) 0.950 no .
C(36) H(12) 0.950 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_2
Cl(1) Cl(3) 2.94(3) no 4_555
Cl(2) Cl(4) 3.07(3) no 4_555
Cl(3) Cl(3) 3.353(14) no 4_555
Cl(3) Cl(4) 3.298(19) no 4_555
Cl(7) Cl(7) 3.358(10) no 4_555
F(1) O(1) 3.458(15) no .
F(1) O(2) 2.651(13) no .
F(2) O(1) 2.732(15) no .
F(2) O(2) 3.391(15) no .
F(3) F(11) 3.341(19) no .
F(3) O(1) 2.860(15) no .
F(3) O(2) 3.225(14) no .
F(4) F(10) 2.694(16) no 3_766
F(4) F(11) 3.465(17) no 3_766
F(4) O(3) 3.177(11) no .
F(4) O(4) 2.894(12) no .
F(5) O(3) 2.629(13) no .
F(5) O(4) 3.489(13) no .
F(6) O(3) 3.383(12) no .
F(6) O(4) 2.738(13) no .
F(7) O(5) 2.811(13) no .
F(7) O(6) 3.234(13) no .
F(8) O(5) 2.762(12) no .
F(8) O(6) 3.327(12) no .
F(9) O(5) 3.486(12) no .
F(9) O(6) 2.613(13) no .
F(10) O(7) 2.917(17) no .
F(10) O(8) 3.108(17) no .
F(11) F(13) 3.450(12) no .
F(11) F(14) 3.141(12) no .
F(11) O(7) 2.669(13) no .
F(11) O(8) 3.408(13) no .
F(12) O(7) 3.442(12) no .
F(12) O(8) 2.645(13) no .
F(13) F(14) 2.637(8) no .
F(13) N(1) 2.948(10) no .
F(13) C(9) 2.567(11) no .
F(13) C(10) 2.818(9) no .
F(14) O(7) 2.867(9) no .
F(14) N(2) 3.032(10) no .
F(14) C(15) 2.803(8) no .
F(14) C(16) 2.590(10) no .
O(1) C(3) 3.444(13) no .
O(1) C(3) 3.570(15) no 3_766
O(2) C(3) 3.439(13) no .
O(2) C(3) 3.586(15) no 3_766
O(3) C(1) 3.499(14) no .
O(3) C(1) 3.580(16) no 3_766
O(4) C(1) 3.495(14) no .
O(4) C(1) 3.582(16) no 3_766
O(5) C(7) 3.515(15) no .
O(5) C(7) 3.537(16) no 3_665
O(6) C(7) 3.509(14) no .
O(6) C(7) 3.534(15) no 3_665
O(7) C(5) 3.498(14) no .
O(7) C(5) 3.522(15) no 3_665
O(7) C(16) 3.576(12) no .
O(8) C(5) 3.481(14) no .
O(8) C(5) 3.579(15) no 3_665
N(1) C(9) 3.420(13) no 4_565
N(1) C(11) 3.522(14) no .
N(2) C(14) 3.542(13) no .
N(2) C(16) 3.342(12) no 4_565
C(9) C(12) 2.921(13) no .
C(11) C(13) 2.442(15) no 4_565
C(11) C(14) 2.923(18) no .
C(12) C(13) 2.783(13) no 4_565
C(13) C(16) 2.958(13) no .
C(17) C(19) 2.41(3) no 4_565
C(17) C(24) 2.77(3) no .
C(18) C(19) 2.80(2) no 4_565
C(19) C(22) 2.815(18) no .
C(20) C(23) 2.809(15) no .
C(21) C(24) 2.790(15) no .
C(22) C(25) 2.796(18) no 4_565
C(23) C(25) 2.440(19) no 4_565
C(23) C(26) 2.81(3) no .
C(27) C(29) 2.44(2) no 4_565
C(27) C(34) 2.81(3) no .
C(28) C(29) 2.817(19) no 4_565
C(29) C(32) 2.834(18) no .
C(30) C(33) 2.825(16) no .
C(31) C(34) 2.809(16) no .
C(32) C(35) 2.76(2) no 4_565
C(33) C(35) 2.42(2) no 4_565
C(33) C(36) 2.77(3) no .
Cl(1) F(1) 3.44(2) no .
Cl(1) F(1) 3.44(2) no 4_555
Cl(2) C(17) 3.56(3) no 2_746
Cl(3) F(3) 3.586(19) no .
Cl(3) F(12) 3.111(14) no .
Cl(3) O(2) 3.571(13) no .
Cl(4) Cl(5) 2.72(2) no .
Cl(4) F(4) 3.425(19) no 3_766
Cl(4) F(12) 3.306(19) no .
Cl(4) C(38) 3.54(4) no .
Cl(5) Cl(4) 2.72(2) no .
Cl(5) F(4) 3.459(15) no 3_766
Cl(5) F(9) 3.434(16) no 1_655
Cl(5) F(10) 3.44(2) no .
Cl(5) F(12) 3.262(18) no .
Cl(6) F(9) 3.216(15) no 1_655
Cl(7) F(9) 3.291(11) no 1_655
Cl(7) O(5) 3.568(10) no 3_665
Cl(7) O(8) 3.472(11) no .
Cl(8) Cl(9) 3.575(16) no 3_565
Cl(8) O(8) 3.388(12) no .
Cl(8) N(2) 3.201(13) no 3_665
Cl(8) C(16) 3.522(14) no 3_665
Cl(9) Cl(8) 3.575(16) no 3_565
Cl(9) Cl(9) 2.919(13) no 4_565
Cl(9) O(6) 3.261(11) no 3_565
Cl(9) O(8) 3.507(13) no 3_565
Cl(11) Cl(11) 2.79(4) no 4_565
Cl(11) F(3) 3.51(3) no 3_565
Cl(11) F(5) 3.20(3) no 1_454
F(1) Cl(1) 3.44(2) no .
F(1) F(5) 3.572(14) no 3_666
F(2) F(2) 3.02(3) no 3_666
F(2) F(5) 3.408(16) no 3_666
F(2) F(6) 3.214(15) no 3_666
F(3) Cl(3) 3.586(19) no .
F(3) Cl(11) 3.51(3) no 3_565
F(3) F(5) 3.449(16) no 3_666
F(3) F(6) 3.553(15) no 3_666
F(3) C(40) 3.45(5) no 3_565
F(4) Cl(4) 3.425(19) no 3_766
F(4) Cl(5) 3.459(15) no 3_766
F(4) F(7) 3.132(13) no 3_666
F(5) Cl(11) 3.20(3) no 1_656
F(5) F(1) 3.572(14) no 3_666
F(5) F(2) 3.408(16) no 3_666
F(5) F(3) 3.449(16) no 3_666
F(5) C(40) 3.27(4) no 1_656
F(6) F(2) 3.214(15) no 3_666
F(6) F(3) 3.553(15) no 3_666
F(6) F(7) 3.353(13) no 3_666
F(6) C(20) 3.374(15) no 2_646
F(6) C(21) 3.384(16) no 2_646
F(7) F(4) 3.132(13) no 3_666
F(7) F(6) 3.353(13) no 3_666
F(7) F(10) 3.29(2) no 1_455
F(7) C(31) 3.592(17) no 4_565
F(7) C(40) 3.37(6) no 3_565
F(8) F(8) 3.015(13) no 3_565
F(8) F(9) 3.176(14) no 3_565
F(8) F(10) 3.377(19) no 1_455
F(8) C(6) 3.502(18) no 3_565
F(8) C(31) 3.362(17) no 4_565
F(9) Cl(5) 3.434(16) no 1_455
F(9) Cl(6) 3.216(15) no 1_455
F(9) Cl(7) 3.291(11) no 1_455
F(9) F(8) 3.176(14) no 3_565
F(9) F(10) 3.18(2) no 1_455
F(10) Cl(5) 3.44(2) no .
F(10) F(7) 3.29(2) no 1_655
F(10) F(8) 3.377(19) no 1_655
F(10) F(9) 3.18(2) no 1_655
F(10) C(6) 3.52(3) no 1_655
F(12) Cl(3) 3.111(14) no .
F(12) Cl(4) 3.306(19) no .
F(12) Cl(5) 3.262(18) no .
F(12) C(39) 3.39(3) no .
F(12) C(40) 3.36(4) no 3_565
F(13) C(19) 3.341(14) no 4_565
F(13) C(20) 3.172(13) no 4_565
F(13) C(29) 3.347(13) no 4_665
F(13) C(30) 3.185(15) no 4_665
F(14) C(21) 3.195(14) no 4_565
F(14) C(22) 3.314(13) no 4_565
F(14) C(31) 3.188(13) no 4_665
F(14) C(32) 3.369(14) no 4_665
O(2) Cl(3) 3.571(13) no .
O(5) Cl(7) 3.568(10) no 3_665
O(6) Cl(9) 3.261(11) no 3_565
O(8) Cl(7) 3.472(11) no .
O(8) Cl(8) 3.388(12) no .
O(8) Cl(9) 3.507(13) no 3_565
O(8) C(39) 3.40(3) no .
N(1) C(28) 3.445(16) no 4_665
N(2) Cl(8) 3.201(13) no 3_665
N(2) C(25) 3.597(16) no 4_565
N(2) C(35) 3.598(15) no 4_665
C(6) F(8) 3.502(18) no 3_565
C(6) F(10) 3.52(3) no 1_455
C(9) C(17) 3.52(3) no .
C(9) C(18) 3.355(16) no 4_565
C(9) C(27) 3.29(2) no 1_655
C(9) C(28) 3.176(17) no 4_665
C(10) C(17) 3.30(3) no .
C(10) C(18) 3.410(19) no .
C(10) C(18) 3.410(19) no 4_565
C(10) C(27) 3.19(3) no 1_655
C(10) C(28) 3.355(18) no 1_655
C(10) C(28) 3.355(18) no 4_665
C(11) C(19) 3.403(18) no .
C(11) C(19) 3.403(18) no 4_565
C(11) C(24) 3.24(2) no .
C(11) C(29) 3.359(17) no 1_655
C(11) C(29) 3.359(17) no 4_665
C(11) C(34) 3.22(3) no 1_655
C(12) C(19) 3.226(17) no 4_565
C(12) C(20) 3.340(16) no 4_565
C(12) C(21) 3.579(14) no 4_565
C(12) C(24) 3.361(18) no .
C(12) C(29) 3.223(15) no 4_665
C(12) C(30) 3.353(16) no 4_665
C(12) C(34) 3.379(18) no 1_655
C(13) C(21) 3.360(16) no 4_565
C(13) C(22) 3.195(14) no 4_565
C(13) C(23) 3.351(17) no .
C(13) C(30) 3.597(15) no 4_665
C(13) C(31) 3.360(16) no 4_665
C(13) C(32) 3.256(17) no 4_665
C(13) C(33) 3.359(18) no 1_655
C(14) C(22) 3.344(17) no .
C(14) C(22) 3.344(17) no 4_565
C(14) C(23) 3.22(2) no .
C(14) C(25) 3.587(16) no .
C(14) C(25) 3.587(16) no 4_565
C(14) C(32) 3.389(17) no 1_655
C(14) C(32) 3.389(17) no 4_665
C(14) C(33) 3.22(2) no 1_655
C(15) C(25) 3.328(18) no .
C(15) C(25) 3.328(18) no 4_565
C(15) C(26) 3.17(2) no .
C(15) C(35) 3.374(19) no 1_655
C(15) C(35) 3.374(19) no 4_665
C(15) C(36) 3.28(3) no 1_655
C(16) Cl(8) 3.522(14) no 3_665
C(16) C(25) 3.229(16) no 4_565
C(16) C(26) 3.34(2) no .
C(16) C(35) 3.247(17) no 4_665
C(16) C(36) 3.41(3) no 1_655
C(17) Cl(2) 3.56(3) no 2_756
C(17) C(9) 3.52(3) no .
C(17) C(9) 3.52(3) no 4_565
C(17) C(10) 3.30(3) no .
C(18) C(9) 3.355(16) no 4_565
C(18) C(10) 3.410(19) no .
C(19) F(13) 3.341(14) no 4_565
C(19) C(11) 3.403(18) no .
C(19) C(12) 3.226(17) no 4_565
C(19) C(27) 3.53(2) no .
C(19) C(28) 3.466(17) no .
C(20) F(6) 3.374(15) no 2_656
C(20) F(13) 3.172(13) no 4_565
C(20) C(12) 3.340(16) no 4_565
C(20) C(28) 3.541(17) no .
C(21) F(6) 3.384(16) no 2_656
C(21) F(14) 3.195(14) no 4_565
C(21) C(12) 3.579(14) no 4_565
C(21) C(13) 3.360(16) no 4_565
C(21) C(29) 3.565(16) no .
C(21) C(30) 3.588(16) no .
C(22) F(14) 3.314(13) no 4_565
C(22) C(13) 3.195(14) no 4_565
C(22) C(14) 3.344(17) no .
C(22) C(29) 3.305(17) no .
C(22) C(34) 3.562(18) no .
C(23) C(13) 3.351(17) no .
C(23) C(13) 3.351(17) no 4_565
C(23) C(14) 3.22(2) no .
C(23) C(28) 3.59(2) no .
C(23) C(28) 3.59(2) no 4_565
C(23) C(29) 3.555(18) no .
C(23) C(29) 3.555(18) no 4_565
C(23) C(34) 3.52(2) no .
C(24) C(11) 3.24(2) no .
C(24) C(12) 3.361(18) no .
C(24) C(12) 3.361(18) no 4_565
C(24) C(27) 3.27(3) no .
C(24) C(28) 3.504(19) no .
C(24) C(28) 3.504(19) no 4_565
C(25) N(2) 3.597(16) no 4_565
C(25) C(14) 3.587(16) no .
C(25) C(15) 3.328(18) no .
C(25) C(16) 3.229(16) no 4_565
C(25) C(31) 3.590(17) no .
C(25) C(32) 3.514(16) no .
C(25) C(33) 3.552(19) no .
C(26) C(15) 3.17(2) no .
C(26) C(16) 3.34(2) no .
C(26) C(16) 3.34(2) no 4_565
C(26) C(32) 3.56(2) no .
C(26) C(32) 3.56(2) no 4_565
C(26) C(33) 3.32(3) no .
C(27) C(9) 3.29(2) no 1_455
C(27) C(9) 3.29(2) no 4_465
C(27) C(10) 3.19(3) no 1_455
C(27) C(19) 3.53(2) no .
C(27) C(19) 3.53(2) no 4_565
C(27) C(24) 3.27(3) no .
C(28) N(1) 3.445(16) no 4_465
C(28) C(9) 3.176(17) no 4_465
C(28) C(10) 3.355(18) no 1_455
C(28) C(19) 3.466(17) no .
C(28) C(20) 3.541(17) no .
C(28) C(23) 3.59(2) no .
C(28) C(24) 3.504(19) no .
C(29) F(13) 3.347(13) no 4_465
C(29) C(11) 3.359(17) no 1_455
C(29) C(12) 3.223(15) no 4_465
C(29) C(21) 3.565(16) no .
C(29) C(22) 3.305(17) no .
C(29) C(23) 3.555(18) no .
C(30) F(13) 3.185(15) no 4_465
C(30) C(12) 3.353(16) no 4_465
C(30) C(13) 3.597(15) no 4_465
C(30) C(21) 3.588(16) no .
C(31) F(7) 3.592(17) no 4_565
C(31) F(8) 3.362(17) no 4_565
C(31) F(14) 3.188(13) no 4_465
C(31) C(13) 3.360(16) no 4_465
C(31) C(25) 3.590(17) no .
C(32) F(14) 3.369(14) no 4_465
C(32) C(13) 3.256(17) no 4_465
C(32) C(14) 3.389(17) no 1_455
C(32) C(25) 3.514(16) no .
C(32) C(26) 3.56(2) no .
C(33) C(13) 3.359(18) no 1_455
C(33) C(13) 3.359(18) no 4_465
C(33) C(14) 3.22(2) no 1_455
C(33) C(25) 3.552(19) no .
C(33) C(25) 3.552(19) no 4_565
C(33) C(26) 3.32(3) no .
C(34) C(11) 3.22(3) no 1_455
C(34) C(12) 3.379(18) no 1_455
C(34) C(12) 3.379(18) no 4_465
C(34) C(22) 3.562(18) no .
C(34) C(22) 3.562(18) no 4_565
C(34) C(23) 3.52(2) no .
C(35) N(2) 3.598(15) no 4_465
C(35) C(15) 3.374(19) no 1_455
C(35) C(16) 3.247(17) no 4_465
C(36) C(15) 3.28(3) no 1_455
C(36) C(16) 3.41(3) no 1_455
C(36) C(16) 3.41(3) no 4_465
C(38) Cl(4) 3.54(4) no .
C(38) Cl(4) 3.54(4) no 4_555
C(39) F(12) 3.39(3) no .
C(39) O(8) 3.40(3) no .
C(40) F(3) 3.45(5) no 3_565
C(40) F(5) 3.27(4) no 1_454
C(40) F(7) 3.37(6) no 3_565
C(40) F(12) 3.36(4) no 3_565
C(17) H(2) 1.9632 no 4_565
C(18) H(2) 3.1597 no 4_565
C(18) H(3) 2.7074 no .
C(19) H(1) 3.2642 no .
C(19) H(4) 3.2144 no .
C(20) H(2) 2.7157 no .
C(21) H(5) 2.7252 no .
C(22) H(3) 3.2834 no .
C(22) H(6) 3.2796 no .
C(23) H(4) 3.3102 no .
C(23) H(4) 3.3102 no 4_565
C(23) H(5) 3.2968 no .
C(23) H(5) 3.2968 no 4_565
C(24) H(2) 3.2964 no .
C(24) H(2) 3.2964 no 4_565
C(24) H(3) 3.3033 no .
C(24) H(3) 3.3033 no 4_565
C(25) H(4) 2.7308 no .
C(25) H(5) 3.2307 no 4_565
C(26) H(5) 2.0139 no 4_565
C(27) H(8) 2.0105 no 4_565
C(28) H(8) 3.2302 no 4_565
C(28) H(9) 2.6922 no .
C(29) H(7) 3.2898 no .
C(29) H(10) 3.2558 no .
C(30) H(8) 2.6844 no .
C(31) H(11) 2.7138 no .
C(32) H(9) 3.3019 no .
C(32) H(12) 3.2296 no .
C(33) H(10) 3.3166 no .
C(33) H(10) 3.3166 no 4_565
C(33) H(11) 3.2798 no .
C(33) H(11) 3.2798 no 4_565
C(34) H(8) 3.3041 no .
C(34) H(8) 3.3041 no 4_565
C(34) H(9) 3.3227 no .
C(34) H(9) 3.3227 no 4_565
C(35) H(10) 2.7293 no .
C(35) H(11) 3.1566 no 4_565
C(36) H(11) 1.9662 no 4_565
H(1) H(2) 2.2311 no .
H(1) H(2) 2.2311 no 4_565
H(2) H(3) 2.5636 no .
H(3) H(4) 2.2325 no .
H(4) H(5) 2.5760 no .
H(5) H(6) 2.3074 no .
H(7) H(8) 2.2990 no .
H(7) H(8) 2.2990 no 4_565
H(8) H(9) 2.5296 no .
H(9) H(10) 2.2735 no .
H(10) H(11) 2.5746 no .
H(11) H(12) 2.2438 no .
Cl(1) H(7) 3.0463 no 2_646
Cl(2) H(1) 2.7541 no 2_746
Cl(6) H(12) 3.1474 no 2_645
Cl(7) H(5) 3.4677 no 2_645
Cl(7) H(6) 2.8559 no 2_645
Cl(7) H(11) 3.4765 no 2_645
Cl(8) H(6) 3.1878 no 2_645
Cl(9) H(12) 3.2077 no .
Cl(10) H(1) 3.3291 no 2_746
Cl(12) H(7) 2.9652 no 2_646
F(1) H(2) 2.9883 no 2_646
F(2) H(3) 2.9394 no 4_565
F(3) H(3) 3.3821 no 4_565
F(4) H(9) 2.9763 no 2_646
F(6) H(3) 2.9107 no 2_646
F(6) H(4) 2.9116 no 2_646
F(6) H(8) 3.4709 no 2_646
F(6) H(9) 2.8213 no 2_646
F(7) H(4) 3.1133 no 4_565
F(7) H(5) 3.4777 no 4_565
F(7) H(9) 3.4517 no 4_565
F(7) H(10) 3.0462 no 4_565
F(8) H(10) 2.6216 no 4_565
F(8) H(11) 3.2974 no 4_565
F(9) H(11) 3.3776 no 2_545
F(10) H(9) 3.5589 no 4_665
F(10) H(10) 2.8615 no 4_665
F(11) H(10) 3.5324 no 4_665
F(13) H(3) 3.2237 no 4_565
F(13) H(9) 3.2187 no 4_665
F(14) H(4) 3.2552 no 4_565
F(14) H(10) 3.2447 no 4_665
O(4) H(8) 2.9765 no 2_646
O(4) H(9) 3.0774 no 2_646
O(5) H(5) 2.9151 no 4_565
O(6) H(11) 3.0993 no 2_545
O(7) H(10) 3.5556 no 4_665
N(1) H(2) 3.4894 no 4_565
N(1) H(8) 3.1498 no 4_665
N(2) H(5) 3.3079 no 4_565
N(2) H(11) 3.2774 no 4_665
C(4) H(9) 3.2897 no 2_646
C(6) H(10) 3.4058 no 4_565
C(9) H(2) 3.3695 no 4_565
C(9) H(7) 3.3765 no 1_655
C(9) H(8) 3.2064 no 4_665
C(10) H(7) 3.4915 no 1_655
C(15) H(6) 3.4831 no .
C(16) H(5) 3.2508 no 4_565
C(16) H(6) 3.4133 no .
C(16) H(11) 3.2377 no 4_665
C(16) H(12) 3.5629 no 1_655
C(18) H(7) 3.5896 no .
C(19) H(7) 3.5253 no .
C(19) H(8) 3.3890 no .
C(20) H(8) 3.2823 no .
C(21) H(8) 3.5344 no .
C(21) H(9) 3.5713 no .
C(24) H(7) 3.4638 no .
C(30) H(4) 3.5385 no .
C(31) H(5) 3.3473 no .
C(32) H(5) 3.4531 no .
C(32) H(6) 3.5536 no .
C(33) H(6) 3.5141 no .
C(39) H(6) 3.5556 no 2_645
H(1) Cl(2) 2.7541 no 2_756
H(1) Cl(10) 3.3291 no 2_756
H(2) F(1) 2.9883 no 2_656
H(2) N(1) 3.4894 no 4_565
H(2) C(9) 3.3695 no 4_565
H(3) F(2) 2.9394 no 4_565
H(3) F(3) 3.3821 no 4_565
H(3) F(6) 2.9107 no 2_656
H(3) F(13) 3.2237 no 4_565
H(3) H(8) 3.5402 no .
H(4) F(6) 2.9116 no 2_656
H(4) F(7) 3.1133 no 4_565
H(4) F(14) 3.2552 no 4_565
H(4) C(30) 3.5385 no .
H(4) H(9) 3.3840 no .
H(5) Cl(7) 3.4677 no 2_655
H(5) F(7) 3.4777 no 4_565
H(5) O(5) 2.9151 no 4_565
H(5) N(2) 3.3079 no 4_565
H(5) C(16) 3.2508 no 4_565
H(5) C(31) 3.3473 no .
H(5) C(32) 3.4531 no .
H(5) H(10) 3.5999 no .
H(6) Cl(7) 2.8559 no 2_655
H(6) Cl(7) 2.8559 no 3_665
H(6) Cl(8) 3.1878 no 2_655
H(6) Cl(8) 3.1878 no 3_665
H(6) C(15) 3.4831 no .
H(6) C(16) 3.4133 no .
H(6) C(16) 3.4133 no 4_565
H(6) C(32) 3.5536 no .
H(6) C(32) 3.5536 no 4_565
H(6) C(33) 3.5141 no .
H(6) C(39) 3.5556 no 2_655
H(6) C(39) 3.5556 no 3_665
H(7) Cl(1) 3.0463 no 2_656
H(7) Cl(12) 2.9652 no 2_656
H(7) C(9) 3.3765 no 1_455
H(7) C(9) 3.3765 no 4_465
H(7) C(10) 3.4915 no 1_455
H(7) C(18) 3.5896 no .
H(7) C(18) 3.5896 no 4_565
H(7) C(19) 3.5253 no .
H(7) C(19) 3.5253 no 4_565
H(7) C(24) 3.4638 no .
H(8) F(6) 3.4709 no 2_656
H(8) O(4) 2.9765 no 2_656
H(8) N(1) 3.1498 no 4_465
H(8) C(9) 3.2064 no 4_465
H(8) C(19) 3.3890 no .
H(8) C(20) 3.2823 no .
H(8) C(21) 3.5344 no .
H(8) H(3) 3.5402 no .
H(9) F(4) 2.9763 no 2_656
H(9) F(6) 2.8213 no 2_656
H(9) F(7) 3.4517 no 4_565
H(9) F(10) 3.5589 no 4_465
H(9) F(13) 3.2187 no 4_465
H(9) O(4) 3.0774 no 2_656
H(9) C(4) 3.2897 no 2_656
H(9) C(21) 3.5713 no .
H(9) H(4) 3.3840 no .
H(10) F(7) 3.0462 no 4_565
H(10) F(8) 2.6216 no 4_565
H(10) F(10) 2.8615 no 4_465
H(10) F(11) 3.5324 no 4_465
H(10) F(14) 3.2447 no 4_465
H(10) O(7) 3.5556 no 4_465
H(10) C(6) 3.4058 no 4_565
H(10) H(5) 3.5999 no .
H(11) Cl(7) 3.4765 no 2_655
H(11) F(8) 3.2974 no 4_565
H(11) F(9) 3.3776 no 2_555
H(11) O(6) 3.0993 no 2_555
H(11) N(2) 3.2774 no 4_465
H(11) C(16) 3.2377 no 4_465
H(12) Cl(6) 3.1474 no 2_655
H(12) Cl(6) 3.1474 no 3_665
H(12) Cl(9) 3.2077 no .
H(12) Cl(9) 3.2077 no 4_565
H(12) C(16) 3.5629 no 1_455
H(12) C(16) 3.5629 no 4_465
