#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:12:49 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171093 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221649.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_7221649
loop_
_publ_author_name
'Nishio, Masaki'
'Motokawa, Natsuko'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Crystal-to-crystal transformation of fishnet-like layered compounds: a
 self-locking structure with position-variable intercalated molecules
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7618
_journal_paper_doi               10.1039/C5CE01260K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C60 H28 Cl8 F24 N4 O16 Ru4'
_chemical_formula_sum            'C60 H28 Cl8 F24 N4 O16 Ru4'
_chemical_formula_weight         2204.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-06-26 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                74.988(5)
_cell_angle_beta                 86.579(6)
_cell_angle_gamma                79.096(6)
_cell_formula_units_Z            1
_cell_length_a                   10.0773(17)
_cell_length_b                   13.935(2)
_cell_length_c                   14.259(2)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.06
_cell_volume                     1899.0(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_laue_measured_fraction_full 0.979
_diffrn_reflns_laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15221
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.059
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0725P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                4953
_reflns_number_total             7995
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce01260k2.cif
_cod_data_source_block           '_Ru2-CF3-H4-Anth_TCE'
_cod_depositor_comments
'Adding full bibliography for 7221646--7221649.cif.'
_cod_database_code               7221649
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru(1) Ru 0.51309(4) 0.04603(3) 0.55365(3) 0.02287(14) Uani 1 2 d .
Ru(2) Ru 0.51050(4) 0.44895(3) 0.94764(3) 0.02247(14) Uani 1 2 d .
Cl(1) Cl 0.8736(6) 0.4220(5) 0.7272(5) 0.1139(18) Uani 0.5 2 d .
Cl(2) Cl 0.7227(6) 0.4605(4) 0.6554(4) 0.0810(13) Uani 0.5 2 d .
Cl(3) Cl 0.6803(5) 0.3722(3) 0.6089(3) 0.0690(11) Uani 0.5 2 d .
Cl(4) Cl 0.7270(5) 0.3165(3) 0.5422(4) 0.0851(13) Uani 0.5 2 d .
Cl(5) Cl 0.8942(7) 0.5082(5) 0.4883(5) 0.1213(19) Uani 0.5 2 d .
Cl(6) Cl 0.6804(6) 0.4970(4) 0.3525(4) 0.0945(16) Uani 0.5 2 d .
Cl(7) Cl 0.6227(9) 0.6190(7) 0.5006(8) 0.108(2) Uani 0.5 2 d .
Cl(8) Cl 0.6732(7) 0.6357(5) 0.4758(5) 0.0745(16) Uani 0.5 2 d .
F(1) F 0.9321(4) -0.1688(4) 0.6425(4) 0.0785(15) Uani 1 2 d .
F(2) F 0.9693(4) -0.1101(4) 0.4936(4) 0.095(2) Uani 1 2 d .
F(3) F 0.9083(4) -0.2520(3) 0.5446(4) 0.0793(16) Uani 1 2 d .
F(4) F 0.1781(4) -0.1355(3) 0.7187(3) 0.0504(10) Uani 1 2 d .
F(5) F 0.2913(5) -0.2731(3) 0.6931(3) 0.0744(15) Uani 1 2 d .
F(6) F 0.3564(4) -0.2098(3) 0.8007(3) 0.0457(10) Uani 1 2 d .
F(7) F 0.6338(4) 0.7202(2) 0.7023(2) 0.0356(8) Uani 1 2 d .
F(8) F 0.8068(4) 0.6744(3) 0.7940(3) 0.0510(10) Uani 1 2 d .
F(9) F 0.6544(4) 0.7999(2) 0.8088(2) 0.0366(8) Uani 1 2 d .
F(10) F 0.0745(5) 0.5849(4) 0.8360(4) 0.097(2) Uani 1 2 d .
F(11) F 0.0888(4) 0.7209(3) 0.8740(3) 0.0628(13) Uani 1 2 d .
F(12) F 0.0227(4) 0.6005(3) 0.9783(3) 0.0574(11) Uani 1 2 d .
O(1) O 0.7044(4) -0.0390(3) 0.5857(3) 0.0272(8) Uani 1 2 d .
O(2) O 0.6782(4) -0.1288(3) 0.4796(3) 0.0276(9) Uani 1 2 d .
O(3) O 0.4239(4) -0.0544(3) 0.6613(3) 0.0258(8) Uani 1 2 d .
O(4) O 0.3981(4) -0.1437(3) 0.5546(3) 0.0256(8) Uani 1 2 d .
O(5) O 0.5911(4) 0.5562(3) 0.8430(3) 0.0242(8) Uani 1 2 d .
O(6) O 0.5714(4) 0.6567(2) 0.9464(3) 0.0223(8) Uani 1 2 d .
O(7) O 0.3173(4) 0.5134(3) 0.8988(3) 0.0266(8) Uani 1 2 d .
O(8) O 0.2950(4) 0.6145(3) 1.0013(3) 0.0273(8) Uani 1 2 d .
N(1) N 0.5310(5) 0.1313(3) 0.6657(3) 0.0249(8) Uani 1 2 d .
N(2) N 0.5244(4) 0.3375(3) 0.8560(3) 0.0223(8) Uani 1 2 d .
C(1) C 0.7441(6) -0.1057(4) 0.5400(4) 0.0304(13) Uani 1 2 d .
C(2) C 0.8909(6) -0.1604(5) 0.5543(5) 0.0387(15) Uani 1 2 d .
C(3) C 0.3844(6) -0.1242(4) 0.6357(4) 0.0245(12) Uani 1 2 d .
C(4) C 0.3009(7) -0.1881(5) 0.7131(5) 0.0377(15) Uani 1 2 d .
C(5) C 0.6040(5) 0.6351(4) 0.8675(4) 0.0227(11) Uani 1 2 d .
C(6) C 0.6759(6) 0.7087(4) 0.7914(4) 0.0266(12) Uani 1 2 d .
C(7) C 0.2542(6) 0.5792(4) 0.9374(4) 0.0295(13) Uani 1 2 d .
C(8) C 0.1095(6) 0.6217(5) 0.9051(5) 0.0406(15) Uani 1 2 d .
C(9) C 0.5282(5) 0.1459(4) 0.7407(4) 0.0232(8) Uani 1 2 d .
C(10) C 0.5198(5) 0.1598(4) 0.8369(4) 0.0228(7) Uani 1 2 d .
C(11) C 0.5227(5) 0.2583(4) 0.8470(4) 0.0232(8) Uani 1 2 d .
C(12) C 0.5099(5) 0.0815(4) 0.9175(4) 0.0227(8) Uani 1 2 d .
C(13) C 0.4997(5) 0.0962(4) 1.0149(4) 0.0230(8) Uani 1 2 d .
C(14) C 0.4914(5) 0.0200(4) 1.0924(4) 0.0223(9) Uani 1 2 d .
C(15) C 0.1615(7) -0.1458(7) 1.0894(8) 0.064(2) Uani 1 2 d .
C(16) C 0.1521(7) -0.1621(8) 1.1881(9) 0.075(3) Uani 1 2 d .
C(17) C 0.1464(8) -0.0879(10) 1.2348(9) 0.094(3) Uani 1 2 d .
C(18) C 0.1482(9) 0.0047(10) 1.1868(9) 0.091(3) Uani 1 2 d .
C(19) C 0.1569(7) 0.0314(6) 1.0828(9) 0.072(3) Uani 1 2 d .
C(20) C 0.1576(7) 0.1349(8) 1.0315(7) 0.077(3) Uani 1 2 d .
C(21) C 0.1739(7) 0.1559(8) 0.9352(6) 0.068(3) Uani 1 2 d .
C(22) C 0.1820(7) 0.2592(6) 0.8749(7) 0.063(2) Uani 1 2 d .
C(23) C 0.1922(8) 0.2715(9) 0.7798(7) 0.081(3) Uani 1 2 d .
C(24) C 0.1986(8) 0.1971(10) 0.7346(9) 0.100(4) Uani 1 2 d .
C(25) C 0.1916(8) 0.1046(8) 0.7820(7) 0.064(2) Uani 1 2 d .
C(26) C 0.1794(6) 0.0767(6) 0.8826(6) 0.0491(18) Uani 1 2 d .
C(27) C 0.1727(7) -0.0222(7) 0.9311(7) 0.062(2) Uani 1 2 d .
C(28) C 0.1636(7) -0.0454(7) 1.0312(7) 0.061(2) Uani 1 2 d .
C(29) C 0.762(2) 0.4369(13) 0.5334(14) 0.0795(19) Uani 0.5 2 d .
C(30) C 0.659(2) 0.5159(13) 0.4718(14) 0.078(2) Uani 0.5 2 d .
C(31) C 0.762(2) 0.5540(18) 0.566(2) 0.111(2) Uani 0.5 2 d .
C(32) C 0.806(3) 0.469(2) 0.649(2) 0.112(3) Uani 0.5 2 d .
H(13) H 0.49898 0.16163 1.02357 0.0276 Uiso 1 2 calc R
H(14) H 0.48625 0.03186 1.15535 0.0268 Uiso 1 2 calc R
H(15) H 0.16658 -0.20015 1.05985 0.0768 Uiso 1 2 calc R
H(16) H 0.14933 -0.22876 1.22595 0.0905 Uiso 1 2 calc R
H(17) H 0.14104 -0.10412 1.30366 0.1130 Uiso 1 2 calc R
H(18) H 0.14372 0.05544 1.22099 0.1088 Uiso 1 2 calc R
H(20) H 0.14664 0.18657 1.06515 0.0925 Uiso 1 2 calc R
H(22) H 0.17995 0.31394 0.90349 0.0755 Uiso 1 2 calc R
H(23) H 0.19511 0.33752 0.74063 0.0975 Uiso 1 2 calc R
H(24) H 0.2086 0.21254 0.66597 0.1196 Uiso 1 2 calc R
H(25) H 0.19483 0.05495 0.7467 0.0772 Uiso 1 2 calc R
H(27) H 0.17436 -0.07239 0.89672 0.0748 Uiso 1 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
(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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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) 89.56(12) yes 2_656 .
Ru(1) Ru(1) O(2) 89.40(12) yes 2_656 2_656
Ru(1) Ru(1) O(3) 89.11(12) yes 2_656 .
Ru(1) Ru(1) O(4) 89.90(12) yes 2_656 2_656
Ru(1) Ru(1) N(1) 176.58(11) yes 2_656 .
O(1) Ru(1) O(2) 178.93(17) yes . 2_656
O(1) Ru(1) O(3) 92.20(14) yes . .
O(1) Ru(1) O(4) 87.52(14) yes . 2_656
O(1) Ru(1) N(1) 91.18(16) yes . .
O(2) Ru(1) O(3) 87.54(14) yes 2_656 .
O(2) Ru(1) O(4) 92.72(14) yes 2_656 2_656
O(2) Ru(1) N(1) 89.85(16) yes 2_656 .
O(3) Ru(1) O(4) 178.97(16) yes . 2_656
O(3) Ru(1) N(1) 87.53(16) yes . .
O(4) Ru(1) N(1) 93.47(16) yes 2_656 .
Ru(2) Ru(2) O(5) 89.96(11) yes 2_667 .
Ru(2) Ru(2) O(6) 89.18(11) yes 2_667 2_667
Ru(2) Ru(2) O(7) 89.80(12) yes 2_667 .
Ru(2) Ru(2) O(8) 89.16(12) yes 2_667 2_667
Ru(2) Ru(2) N(2) 174.66(10) yes 2_667 .
O(5) Ru(2) O(6) 179.09(15) yes . 2_667
O(5) Ru(2) O(7) 91.21(14) yes . .
O(5) Ru(2) O(8) 88.84(14) yes . 2_667
O(5) Ru(2) N(2) 95.36(15) yes . .
O(6) Ru(2) O(7) 88.52(13) yes 2_667 .
O(6) Ru(2) O(8) 91.42(14) yes 2_667 2_667
O(6) Ru(2) N(2) 85.50(15) yes 2_667 .
O(7) Ru(2) O(8) 178.96(17) yes . 2_667
O(7) Ru(2) N(2) 90.50(16) yes . .
O(8) Ru(2) N(2) 90.53(16) yes 2_667 .
Cl(2) Cl(1) C(32) 26.8(13) yes . .
Cl(1) Cl(2) Cl(3) 115.6(4) yes . .
Cl(1) Cl(2) C(29) 109.5(7) yes . .
Cl(1) Cl(2) C(31) 102.3(10) yes . .
Cl(1) Cl(2) C(32) 42(2) yes . .
Cl(3) Cl(2) C(29) 50.8(7) yes . .
Cl(3) Cl(2) C(31) 109.4(11) yes . .
Cl(3) Cl(2) C(32) 118(2) yes . .
C(29) Cl(2) C(31) 61.4(12) yes . .
C(29) Cl(2) C(32) 81(3) yes . .
C(31) Cl(2) C(32) 62(2) yes . .
Cl(2) Cl(3) Cl(4) 140.3(5) yes . .
Cl(2) Cl(3) C(29) 71.0(9) yes . .
Cl(2) Cl(3) C(32) 20.2(8) yes . .
Cl(4) Cl(3) C(29) 73.8(8) yes . .
Cl(4) Cl(3) C(32) 120.8(9) yes . .
C(29) Cl(3) C(32) 58.3(12) yes . .
Cl(3) Cl(4) C(29) 56.7(7) yes . .
Cl(5) Cl(5) C(29) 136.9(7) yes 2_766 .
Cl(5) Cl(5) C(31) 124.7(10) yes 2_766 .
C(29) Cl(5) C(31) 60.1(11) yes . .
C(30) Cl(7) C(31) 74.3(13) yes . .
C(30) Cl(8) C(31) 71.7(12) yes . .
Ru(1) O(1) C(1) 116.6(4) yes . .
Ru(1) O(2) C(1) 117.3(3) yes 2_656 .
Ru(1) O(3) C(3) 116.2(3) yes . .
Ru(1) O(4) C(3) 116.6(4) yes 2_656 .
Ru(2) O(5) C(5) 116.0(3) yes . .
Ru(2) O(6) C(5) 117.1(3) yes 2_667 .
Ru(2) O(7) C(7) 116.8(4) yes . .
Ru(2) O(8) C(7) 116.1(3) yes 2_667 .
Ru(1) N(1) C(9) 157.3(4) yes . .
Ru(2) N(2) C(11) 151.8(4) yes . .
O(1) C(1) O(2) 127.0(5) yes . .
O(1) C(1) C(2) 117.0(6) yes . .
O(2) C(1) C(2) 115.8(5) yes . .
F(1) C(2) F(2) 107.4(6) yes . .
F(1) C(2) F(3) 105.6(5) yes . .
F(1) C(2) C(1) 111.2(5) yes . .
F(2) C(2) F(3) 109.4(6) yes . .
F(2) C(2) C(1) 110.1(5) yes . .
F(3) C(2) C(1) 112.9(6) yes . .
O(3) C(3) O(4) 128.0(5) yes . .
O(3) C(3) C(4) 114.8(5) yes . .
O(4) C(3) C(4) 117.0(5) yes . .
F(4) C(4) F(5) 109.0(6) yes . .
F(4) C(4) F(6) 107.3(5) yes . .
F(4) C(4) C(3) 109.3(4) yes . .
F(5) C(4) F(6) 108.3(5) yes . .
F(5) C(4) C(3) 112.0(5) yes . .
F(6) C(4) C(3) 110.8(6) yes . .
O(5) C(5) O(6) 127.8(5) yes . .
O(5) C(5) C(6) 114.5(5) yes . .
O(6) C(5) C(6) 117.6(5) yes . .
F(7) C(6) F(8) 108.4(5) yes . .
F(7) C(6) F(9) 107.3(4) yes . .
F(7) C(6) C(5) 112.1(5) yes . .
F(8) C(6) F(9) 108.2(5) yes . .
F(8) C(6) C(5) 109.5(4) yes . .
F(9) C(6) C(5) 111.2(5) yes . .
O(7) C(7) O(8) 128.0(5) yes . .
O(7) C(7) C(8) 116.4(6) yes . .
O(8) C(7) C(8) 115.6(5) yes . .
F(10) C(8) F(11) 108.3(5) yes . .
F(10) C(8) F(12) 106.5(6) yes . .
F(10) C(8) C(7) 112.8(6) yes . .
F(11) C(8) F(12) 106.1(5) yes . .
F(11) C(8) C(7) 111.6(6) yes . .
F(12) C(8) C(7) 111.2(5) yes . .
N(1) C(9) C(10) 176.6(6) yes . .
C(9) C(10) C(11) 117.5(4) yes . .
C(9) C(10) C(12) 121.9(5) yes . .
C(11) C(10) C(12) 120.6(5) yes . .
N(2) C(11) C(10) 179.4(5) yes . .
C(10) C(12) C(13) 121.8(5) yes . .
C(10) C(12) C(14) 120.8(5) yes . 2_657
C(13) C(12) C(14) 117.4(4) yes . 2_657
C(12) C(13) C(14) 121.4(5) yes . .
C(12) C(14) C(13) 121.1(5) yes 2_657 .
C(16) C(15) C(28) 119.0(10) yes . .
C(15) C(16) C(17) 123.3(10) yes . .
C(16) C(17) C(18) 121.1(12) yes . .
C(17) C(18) C(19) 120.7(13) yes . .
C(18) C(19) C(20) 119.5(11) yes . .
C(18) C(19) C(28) 119.6(9) yes . .
C(20) C(19) C(28) 120.9(10) yes . .
C(19) C(20) C(21) 117.8(11) yes . .
C(20) C(21) C(22) 122.7(10) yes . .
C(20) C(21) C(26) 120.7(9) yes . .
C(22) C(21) C(26) 116.5(7) yes . .
C(21) C(22) C(23) 117.1(10) yes . .
C(22) C(23) C(24) 124.7(10) yes . .
C(23) C(24) C(25) 122.2(11) yes . .
C(24) C(25) C(26) 121.8(11) yes . .
C(21) C(26) C(25) 117.7(8) yes . .
C(21) C(26) C(27) 121.6(8) yes . .
C(25) C(26) C(27) 120.7(9) yes . .
C(26) C(27) C(28) 117.7(9) yes . .
C(15) C(28) C(19) 116.3(9) yes . .
C(15) C(28) C(27) 122.8(10) yes . .
C(19) C(28) C(27) 120.9(9) yes . .
Cl(2) C(29) Cl(3) 58.2(7) yes . .
Cl(2) C(29) Cl(4) 105.6(10) yes . .
Cl(2) C(29) Cl(5) 103.2(12) yes . .
Cl(2) C(29) C(30) 101.8(13) yes . .
Cl(2) C(29) C(31) 53.9(10) yes . .
Cl(2) C(29) C(32) 26.5(9) yes . .
Cl(3) C(29) Cl(4) 49.5(6) yes . .
Cl(3) C(29) Cl(5) 156.8(15) yes . .
Cl(3) C(29) C(30) 105.0(15) yes . .
Cl(3) C(29) C(31) 109.2(14) yes . .
Cl(3) C(29) C(32) 79.2(12) yes . .
Cl(4) C(29) Cl(5) 138.8(12) yes . .
Cl(4) C(29) C(30) 110.3(16) yes . .
Cl(4) C(29) C(31) 158.6(15) yes . .
Cl(4) C(29) C(32) 118.7(13) yes . .
Cl(5) C(29) C(30) 91.7(12) yes . .
Cl(5) C(29) C(31) 60.1(11) yes . .
Cl(5) C(29) C(32) 79.3(13) yes . .
C(30) C(29) C(31) 72.7(14) yes . .
C(30) C(29) C(32) 114.0(16) yes . .
C(31) C(29) C(32) 46.2(13) yes . .
Cl(6) C(30) Cl(7) 127.5(11) yes . .
Cl(6) C(30) Cl(8) 113.1(10) yes . .
Cl(6) C(30) C(29) 106.3(13) yes . .
Cl(6) C(30) C(31) 138.6(14) yes . .
Cl(7) C(30) Cl(8) 22.1(5) yes . .
Cl(7) C(30) C(29) 115.9(17) yes . .
Cl(7) C(30) C(31) 56.0(10) yes . .
Cl(8) C(30) C(29) 112.1(16) yes . .
Cl(8) C(30) C(31) 52.7(9) yes . .
C(29) C(30) C(31) 60.9(13) yes . .
Cl(2) C(31) Cl(5) 111.5(13) yes . .
Cl(2) C(31) Cl(7) 110.8(15) yes . .
Cl(2) C(31) Cl(8) 132.6(17) yes . .
Cl(2) C(31) C(29) 64.7(11) yes . .
Cl(2) C(31) C(30) 91.5(14) yes . .
Cl(2) C(31) C(32) 31.5(13) yes . .
Cl(5) C(31) Cl(7) 111.2(16) yes . .
Cl(5) C(31) Cl(8) 95.1(14) yes . .
Cl(5) C(31) C(29) 59.8(11) yes . .
Cl(5) C(31) C(30) 77.7(13) yes . .
Cl(5) C(31) C(32) 92.5(17) yes . .
Cl(7) C(31) Cl(8) 22.2(5) yes . .
Cl(7) C(31) C(29) 95.5(16) yes . .
Cl(7) C(31) C(30) 49.8(10) yes . .
Cl(7) C(31) C(32) 142(2) yes . .
Cl(8) C(31) C(29) 100.8(17) yes . .
Cl(8) C(31) C(30) 55.7(10) yes . .
Cl(8) C(31) C(32) 164(2) yes . .
C(29) C(31) C(30) 46.3(11) yes . .
C(29) C(31) C(32) 71.0(18) yes . .
C(30) C(31) C(32) 113(2) yes . .
Cl(1) C(32) Cl(2) 111(3) yes . .
Cl(1) C(32) Cl(3) 110.9(17) yes . .
Cl(1) C(32) C(29) 136(2) yes . .
Cl(1) C(32) C(31) 156(3) yes . .
Cl(2) C(32) Cl(3) 41.6(18) yes . .
Cl(2) C(32) C(29) 73(2) yes . .
Cl(2) C(32) C(31) 87(2) yes . .
Cl(3) C(32) C(29) 42.4(9) yes . .
Cl(3) C(32) C(31) 93(2) yes . .
C(29) C(32) C(31) 62.8(18) yes . .
C(12) C(13) H(13) 119.280 no . .
C(14) C(13) H(13) 119.270 no . .
C(12) C(14) H(14) 119.430 no 2_657 .
C(13) C(14) H(14) 119.438 no . .
C(16) C(15) H(15) 120.498 no . .
C(28) C(15) H(15) 120.504 no . .
C(15) C(16) H(16) 118.356 no . .
C(17) C(16) H(16) 118.333 no . .
C(16) C(17) H(17) 119.447 no . .
C(18) C(17) H(17) 119.441 no . .
C(17) C(18) H(18) 119.640 no . .
C(19) C(18) H(18) 119.630 no . .
C(19) C(20) H(20) 121.080 no . .
C(21) C(20) H(20) 121.083 no . .
C(21) C(22) H(22) 121.449 no . .
C(23) C(22) H(22) 121.449 no . .
C(22) C(23) H(23) 117.663 no . .
C(24) C(23) H(23) 117.663 no . .
C(23) C(24) H(24) 118.910 no . .
C(25) C(24) H(24) 118.917 no . .
C(24) C(25) H(25) 119.092 no . .
C(26) C(25) H(25) 119.098 no . .
C(26) C(27) H(27) 121.124 no . .
C(28) C(27) H(27) 121.126 no . .
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) 2.2911(7) yes 2_656
Ru(1) O(1) 2.071(3) yes .
Ru(1) O(2) 2.063(4) yes 2_656
Ru(1) O(3) 2.078(3) yes .
Ru(1) O(4) 2.060(3) yes 2_656
Ru(1) N(1) 2.258(5) yes .
Ru(2) Ru(2) 2.2908(7) yes 2_667
Ru(2) O(5) 2.068(3) yes .
Ru(2) O(6) 2.071(3) yes 2_667
Ru(2) O(7) 2.063(4) yes .
Ru(2) O(8) 2.082(4) yes 2_667
Ru(2) N(2) 2.255(5) yes .
Cl(1) Cl(2) 1.801(9) yes .
Cl(1) C(32) 1.29(3) yes .
Cl(2) Cl(3) 1.671(8) yes .
Cl(2) C(29) 1.86(2) yes .
Cl(2) C(31) 1.66(2) yes .
Cl(2) C(32) 0.87(3) yes .
Cl(3) Cl(4) 1.385(8) yes .
Cl(3) C(29) 1.52(2) yes .
Cl(3) C(32) 2.22(3) yes .
Cl(4) C(29) 1.75(2) yes .
Cl(5) Cl(5) 2.137(9) yes 2_766
Cl(5) C(29) 1.80(2) yes .
Cl(5) C(31) 1.81(3) yes .
Cl(6) C(30) 1.78(2) yes .
Cl(7) C(30) 1.57(2) yes .
Cl(7) C(31) 1.70(3) yes .
Cl(8) C(30) 1.72(2) yes .
Cl(8) C(31) 1.65(2) yes .
F(1) C(2) 1.318(9) yes .
F(2) C(2) 1.295(8) yes .
F(3) C(2) 1.297(9) yes .
F(4) C(4) 1.323(7) yes .
F(5) C(4) 1.310(9) yes .
F(6) C(4) 1.336(7) yes .
F(7) C(6) 1.323(7) yes .
F(8) C(6) 1.315(6) yes .
F(9) C(6) 1.333(7) yes .
F(10) C(8) 1.315(10) yes .
F(11) C(8) 1.317(8) yes .
F(12) C(8) 1.332(8) yes .
O(1) C(1) 1.262(7) yes .
O(2) C(1) 1.256(8) yes .
O(3) C(3) 1.260(7) yes .
O(4) C(3) 1.249(7) yes .
O(5) C(5) 1.268(7) yes .
O(6) C(5) 1.249(7) yes .
O(7) C(7) 1.244(7) yes .
O(8) C(7) 1.263(8) yes .
N(1) C(9) 1.137(8) yes .
N(2) C(11) 1.147(7) yes .
C(1) C(2) 1.530(8) yes .
C(3) C(4) 1.544(8) yes .
C(5) C(6) 1.538(7) yes .
C(7) C(8) 1.517(8) yes .
C(9) C(10) 1.430(8) yes .
C(10) C(11) 1.422(8) yes .
C(10) C(12) 1.379(7) yes .
C(12) C(13) 1.451(8) yes .
C(12) C(14) 1.460(8) yes 2_657
C(13) C(14) 1.330(7) yes .
C(15) C(16) 1.366(16) yes .
C(15) C(28) 1.434(12) yes .
C(16) C(17) 1.36(2) yes .
C(17) C(18) 1.298(18) yes .
C(18) C(19) 1.434(17) yes .
C(19) C(20) 1.439(13) yes .
C(19) C(28) 1.437(16) yes .
C(20) C(21) 1.335(13) yes .
C(21) C(22) 1.487(12) yes .
C(21) C(26) 1.479(15) yes .
C(22) C(23) 1.323(15) yes .
C(23) C(24) 1.34(2) yes .
C(24) C(25) 1.304(16) yes .
C(25) C(26) 1.390(12) yes .
C(26) C(27) 1.385(11) yes .
C(27) C(28) 1.381(13) yes .
C(29) C(30) 1.50(2) yes .
C(29) C(31) 1.81(3) yes .
C(29) C(32) 1.92(4) yes .
C(30) C(31) 1.97(4) yes .
C(31) C(32) 1.47(4) yes .
C(13) H(13) 0.950 no .
C(14) H(14) 0.950 no .
C(15) H(15) 0.950 no .
C(16) H(16) 0.950 no .
C(17) H(17) 0.950 no .
C(18) H(18) 0.950 no .
C(20) H(20) 0.950 no .
C(22) H(22) 0.950 no .
C(23) H(23) 0.950 no .
C(24) H(24) 0.950 no .
C(25) H(25) 0.950 no .
C(27) H(27) 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(5) 3.315(10) no .
Cl(3) Cl(7) 3.339(10) no .
Cl(4) Cl(6) 3.169(6) no .
Cl(5) Cl(6) 3.034(10) no .
Cl(5) C(32) 3.52(3) no 2_766
F(1) O(1) 2.661(5) no .
F(1) O(2) 3.428(6) no .
F(2) O(1) 3.015(6) no .
F(2) O(2) 3.017(6) no .
F(3) O(1) 3.440(6) no .
F(3) O(2) 2.667(5) no .
F(4) O(3) 2.902(5) no .
F(4) O(4) 3.135(5) no .
F(5) O(3) 3.469(6) no .
F(5) O(4) 2.635(6) no .
F(6) O(3) 2.696(5) no .
F(6) O(4) 3.411(5) no .
F(7) O(5) 2.707(4) no .
F(7) O(6) 3.413(5) no .
F(8) O(5) 2.917(5) no .
F(8) O(6) 3.121(5) no .
F(9) O(5) 3.479(5) no .
F(9) O(6) 2.635(4) no .
F(9) C(13) 3.376(7) no 2_667
F(9) C(14) 3.260(6) no 2_667
F(10) O(7) 2.581(6) no .
F(10) O(8) 3.485(7) no .
F(11) O(7) 3.292(5) no .
F(11) O(8) 2.776(5) no .
F(12) O(7) 3.244(5) no .
F(12) O(8) 2.832(6) no .
O(1) C(3) 3.433(6) no 2_656
O(2) C(3) 3.596(7) no .
O(2) C(3) 3.437(6) no 2_656
O(3) C(1) 3.452(6) no 2_656
O(4) C(1) 3.445(6) no 2_656
O(5) C(7) 3.565(7) no .
O(5) C(7) 3.494(6) no 2_667
O(6) C(7) 3.581(7) no .
O(6) C(7) 3.461(6) no 2_667
O(6) C(11) 3.468(7) no 2_667
O(6) C(13) 3.561(7) no 2_667
O(7) C(5) 3.568(7) no .
O(7) C(5) 3.484(6) no 2_667
O(8) C(5) 3.572(6) no .
O(8) C(5) 3.486(6) no 2_667
N(1) C(11) 3.480(8) no .
N(1) C(12) 3.477(7) no .
N(1) C(14) 3.565(6) no 2_657
N(2) C(9) 3.473(8) no .
N(2) C(12) 3.476(7) no .
N(2) C(13) 3.579(6) no .
C(1) C(3) 3.588(7) no 2_656
C(9) C(14) 2.883(7) no 2_657
C(11) C(13) 2.867(7) no .
C(12) C(12) 2.842(7) no 2_657
C(13) C(13) 2.820(8) no 2_657
C(14) C(14) 2.822(8) no 2_657
C(15) C(18) 2.780(19) no .
C(16) C(19) 2.734(13) no .
C(17) C(28) 2.809(16) no .
C(19) C(26) 2.765(15) no .
C(20) C(27) 2.887(16) no .
C(21) C(24) 2.773(15) no .
C(21) C(28) 2.803(14) no .
C(22) C(25) 2.791(15) no .
C(23) C(26) 2.753(13) no .
Cl(1) C(16) 3.562(12) no 2_657
Cl(1) C(23) 3.491(10) no 1_655
Cl(2) O(5) 3.382(7) no .
Cl(3) Cl(7) 3.479(11) no 2_666
Cl(4) Cl(7) 3.518(10) no 2_666
Cl(4) F(5) 3.581(8) no 2_656
Cl(4) O(4) 3.516(7) no 2_656
Cl(4) N(1) 3.581(7) no .
Cl(6) F(5) 3.306(7) no 2_656
Cl(7) Cl(3) 3.479(11) no 2_666
Cl(7) Cl(4) 3.518(10) no 2_666
Cl(7) F(7) 3.532(12) no .
Cl(7) O(2) 3.597(11) no 1_565
Cl(8) F(3) 3.391(10) no 1_565
Cl(8) O(2) 3.307(9) no 1_565
F(1) F(4) 2.926(7) no 1_655
F(1) F(7) 3.595(6) no 1_545
F(1) F(8) 3.051(6) no 1_545
F(1) F(9) 3.574(6) no 1_545
F(1) F(11) 3.582(6) no 1_645
F(2) F(2) 3.294(8) no 2_756
F(3) Cl(8) 3.391(10) no 1_545
F(3) F(7) 3.475(6) no 1_545
F(3) F(8) 3.581(7) no 1_545
F(3) C(31) 3.26(3) no 1_545
F(4) F(1) 2.926(7) no 1_455
F(4) F(11) 2.805(5) no 1_545
F(5) Cl(4) 3.581(8) no 2_656
F(5) Cl(6) 3.306(7) no 2_656
F(5) F(7) 3.445(6) no 1_545
F(5) F(10) 3.443(7) no 1_545
F(5) F(11) 3.187(6) no 1_545
F(5) O(7) 3.579(5) no 1_545
F(5) C(7) 3.597(7) no 1_545
F(5) C(8) 3.564(8) no 1_545
F(6) F(7) 3.153(5) no 1_545
F(6) F(9) 3.042(5) no 1_545
F(6) F(11) 3.070(5) no 1_545
F(6) O(5) 3.581(5) no 1_545
F(6) O(6) 3.080(5) no 1_545
F(6) O(8) 3.361(5) no 1_545
F(6) C(5) 2.997(6) no 1_545
F(6) C(6) 3.213(6) no 1_545
F(6) C(7) 3.383(7) no 1_545
F(7) Cl(7) 3.532(12) no .
F(7) F(1) 3.595(6) no 1_565
F(7) F(3) 3.475(6) no 1_565
F(7) F(5) 3.445(6) no 1_565
F(7) F(6) 3.153(5) no 1_565
F(7) O(1) 3.522(5) no 1_565
F(7) O(2) 3.382(4) no 1_565
F(7) O(3) 3.371(5) no 1_565
F(7) O(4) 3.241(5) no 1_565
F(7) C(1) 3.207(6) no 1_565
F(7) C(3) 3.012(6) no 1_565
F(7) C(4) 3.366(7) no 1_565
F(7) C(31) 3.42(3) no .
F(8) F(1) 3.051(6) no 1_565
F(8) F(3) 3.581(7) no 1_565
F(8) F(10) 2.778(5) no 1_655
F(8) F(11) 3.355(6) no 1_655
F(8) F(12) 3.336(6) no 1_655
F(8) C(8) 3.388(8) no 1_655
F(9) F(1) 3.574(6) no 1_565
F(9) F(6) 3.042(5) no 1_565
F(9) O(1) 3.456(5) no 1_565
F(9) O(3) 3.244(5) no 1_565
F(9) C(20) 3.441(12) no 2_667
F(10) F(5) 3.443(7) no 1_565
F(10) F(8) 2.778(5) no 1_455
F(10) F(12) 3.427(6) no 2_567
F(11) F(1) 3.582(6) no 1_465
F(11) F(4) 2.805(5) no 1_565
F(11) F(5) 3.187(6) no 1_565
F(11) F(6) 3.070(5) no 1_565
F(11) F(8) 3.355(6) no 1_455
F(11) C(4) 3.221(7) no 1_565
F(11) C(20) 3.336(10) no 2_567
F(12) F(8) 3.336(6) no 1_455
F(12) F(10) 3.427(6) no 2_567
F(12) F(12) 2.826(6) no 2_567
F(12) C(8) 3.571(8) no 2_567
F(12) C(22) 3.540(10) no 2_567
O(1) F(7) 3.522(5) no 1_545
O(1) F(9) 3.456(5) no 1_545
O(2) Cl(7) 3.597(11) no 1_545
O(2) Cl(8) 3.307(9) no 1_545
O(2) F(7) 3.382(4) no 1_545
O(2) C(24) 3.520(14) no 2_656
O(3) F(7) 3.371(5) no 1_545
O(3) F(9) 3.244(5) no 1_545
O(3) C(25) 3.590(10) no .
O(4) Cl(4) 3.516(7) no 2_656
O(4) F(7) 3.241(5) no 1_545
O(5) Cl(2) 3.382(7) no .
O(5) F(6) 3.581(5) no 1_565
O(6) F(6) 3.080(5) no 1_565
O(7) F(5) 3.579(5) no 1_565
O(8) F(6) 3.361(5) no 1_565
N(1) Cl(4) 3.581(7) no .
N(1) C(17) 3.508(11) no 2_657
N(1) C(24) 3.456(10) no .
C(1) F(7) 3.207(6) no 1_545
C(3) F(7) 3.012(6) no 1_545
C(4) F(7) 3.366(7) no 1_545
C(4) F(11) 3.221(7) no 1_545
C(5) F(6) 2.997(6) no 1_565
C(6) F(6) 3.213(6) no 1_565
C(7) F(5) 3.597(7) no 1_565
C(7) F(6) 3.383(7) no 1_565
C(8) F(5) 3.564(8) no 1_565
C(8) F(8) 3.388(8) no 1_455
C(8) F(12) 3.571(8) no 2_567
C(9) C(16) 3.500(11) no 2_657
C(9) C(17) 3.243(10) no 2_657
C(9) C(18) 3.577(10) no 2_657
C(9) C(23) 3.589(10) no .
C(9) C(24) 3.264(10) no .
C(9) C(25) 3.537(10) no .
C(10) C(15) 3.393(9) no 2_657
C(10) C(16) 3.310(9) no 2_657
C(10) C(17) 3.494(10) no 2_657
C(10) C(22) 3.491(8) no .
C(10) C(23) 3.421(9) no .
C(10) C(24) 3.523(11) no .
C(11) C(15) 3.335(8) no 2_657
C(11) C(16) 3.358(9) no 2_657
C(11) C(22) 3.431(9) no .
C(11) C(23) 3.480(10) no .
C(12) C(15) 3.580(9) no 2_657
C(12) C(19) 3.428(8) no 2_657
C(12) C(21) 3.362(8) no .
C(12) C(26) 3.412(8) no .
C(12) C(28) 3.329(9) no 2_657
C(13) C(20) 3.391(9) no .
C(13) C(21) 3.418(8) no .
C(13) C(27) 3.340(8) no 2_657
C(13) C(28) 3.393(8) no 2_657
C(14) C(19) 3.354(9) no .
C(14) C(20) 3.497(9) no .
C(14) C(26) 3.339(7) no 2_657
C(14) C(27) 3.386(9) no 2_657
C(15) C(10) 3.393(9) no 2_657
C(15) C(11) 3.335(8) no 2_657
C(15) C(12) 3.580(9) no 2_657
C(15) C(21) 3.452(10) no 2_557
C(15) C(26) 3.416(9) no 2_557
C(16) Cl(1) 3.562(12) no 2_657
C(16) C(9) 3.500(11) no 2_657
C(16) C(10) 3.310(9) no 2_657
C(16) C(11) 3.358(9) no 2_657
C(16) C(25) 3.430(10) no 2_557
C(16) C(26) 3.444(10) no 2_557
C(17) N(1) 3.508(11) no 2_657
C(17) C(9) 3.243(10) no 2_657
C(17) C(10) 3.494(10) no 2_657
C(17) C(25) 3.484(12) no 2_557
C(18) C(9) 3.577(10) no 2_657
C(19) C(12) 3.428(8) no 2_657
C(19) C(14) 3.354(9) no .
C(19) C(27) 3.368(10) no 2_557
C(20) F(9) 3.441(12) no 2_667
C(20) F(11) 3.336(10) no 2_567
C(20) C(13) 3.391(9) no .
C(20) C(14) 3.497(9) no .
C(21) C(12) 3.362(8) no .
C(21) C(13) 3.418(8) no .
C(21) C(15) 3.452(10) no 2_557
C(22) F(12) 3.540(10) no 2_567
C(22) C(10) 3.491(8) no .
C(22) C(11) 3.431(9) no .
C(23) Cl(1) 3.491(10) no 1_455
C(23) C(9) 3.589(10) no .
C(23) C(10) 3.421(9) no .
C(23) C(11) 3.480(10) no .
C(24) O(2) 3.520(14) no 2_656
C(24) N(1) 3.456(10) no .
C(24) C(9) 3.264(10) no .
C(24) C(10) 3.523(11) no .
C(25) O(3) 3.590(10) no .
C(25) C(9) 3.537(10) no .
C(25) C(16) 3.430(10) no 2_557
C(25) C(17) 3.484(12) no 2_557
C(26) C(12) 3.412(8) no .
C(26) C(14) 3.339(7) no 2_657
C(26) C(15) 3.416(9) no 2_557
C(26) C(16) 3.444(10) no 2_557
C(27) C(13) 3.340(8) no 2_657
C(27) C(14) 3.386(9) no 2_657
C(27) C(19) 3.368(10) no 2_557
C(27) C(28) 3.391(9) no 2_557
C(28) C(12) 3.329(9) no 2_657
C(28) C(13) 3.393(8) no 2_657
C(28) C(27) 3.391(9) no 2_557
C(28) C(28) 3.384(9) no 2_557
C(30) C(30) 3.34(3) no 2_666
C(31) F(3) 3.26(3) no 1_565
C(31) F(7) 3.42(3) no .
F(6) H(13) 3.2458 no 2_657
F(6) H(14) 3.3866 no 2_657
F(9) H(13) 2.8813 no 2_667
F(9) H(14) 2.6542 no 2_667
O(3) H(14) 2.9273 no 2_657
O(6) H(13) 2.6348 no 2_667
N(1) H(14) 2.9665 no 2_657
N(2) H(13) 2.9856 no .
C(5) H(13) 3.5336 no 2_667
C(9) H(14) 2.5615 no 2_657
C(10) H(13) 2.6640 no .
C(10) H(14) 2.6567 no 2_657
C(11) H(13) 2.5498 no .
C(12) H(13) 3.2895 no 2_657
C(12) H(14) 3.2846 no .
C(13) H(14) 3.3476 no 2_657
C(14) H(13) 3.3481 no 2_657
C(15) H(17) 3.2419 no .
C(15) H(27) 2.6769 no .
C(16) H(18) 3.1711 no .
C(17) H(15) 3.2476 no .
C(18) H(16) 3.1535 no .
C(18) H(20) 2.6722 no .
C(19) H(15) 3.3096 no .
C(19) H(17) 3.2379 no .
C(19) H(27) 3.3167 no .
C(20) H(18) 2.6471 no .
C(20) H(22) 2.7227 no .
C(21) H(23) 3.2626 no .
C(21) H(25) 3.3216 no .
C(21) H(27) 3.3653 no .
C(22) H(20) 2.6658 no .
C(22) H(24) 3.1961 no .
C(23) H(25) 3.1673 no .
C(24) H(22) 3.2157 no .
C(25) H(23) 3.1515 no .
C(25) H(27) 2.6132 no .
C(26) H(20) 3.3170 no .
C(26) H(22) 3.3967 no .
C(26) H(24) 3.2069 no .
C(27) H(15) 2.6850 no .
C(27) H(25) 2.5840 no .
C(28) H(16) 3.2677 no .
C(28) H(18) 3.3368 no .
C(28) H(20) 3.3615 no .
H(13) H(14) 2.2619 no .
H(15) H(16) 2.2993 no .
H(15) H(27) 2.5441 no .
H(16) H(17) 2.2765 no .
H(17) H(18) 2.2350 no .
H(18) H(20) 2.4873 no .
H(20) H(22) 2.5671 no .
H(22) H(23) 2.2596 no .
H(23) H(24) 2.2446 no .
H(24) H(25) 2.2256 no .
H(25) H(27) 2.4263 no .
Cl(1) H(16) 2.6526 no 2_657
Cl(1) H(23) 3.2298 no 1_655
Cl(2) H(16) 3.2875 no 2_657
Cl(3) H(16) 3.0384 no 2_657
Cl(4) H(16) 3.4352 no 2_657
Cl(4) H(17) 3.2941 no 2_657
Cl(5) H(23) 3.4740 no 2_666
Cl(6) H(23) 2.8220 no 2_666
Cl(7) H(24) 3.4905 no 2_666
Cl(8) H(23) 3.2447 no 2_666
Cl(8) H(24) 2.9036 no 2_666
F(1) H(18) 2.7967 no 2_657
F(2) H(17) 3.1174 no 1_654
F(3) H(24) 3.1661 no 2_656
F(4) H(18) 3.3614 no 2_557
F(4) H(25) 2.8210 no .
F(4) H(27) 2.8901 no .
F(6) H(27) 2.9388 no .
F(8) H(20) 3.2370 no 2_667
F(9) H(18) 3.0640 no 2_667
F(9) H(20) 2.8349 no 2_667
F(11) H(15) 3.3061 no 1_565
F(11) H(18) 3.5308 no 2_567
F(11) H(20) 2.6867 no 2_567
F(11) H(27) 3.2560 no 1_565
F(12) H(20) 3.0592 no 2_567
F(12) H(22) 2.8532 no 2_567
O(1) H(17) 3.4623 no 2_657
O(1) H(18) 3.1675 no 2_657
O(2) H(24) 2.7278 no 2_656
O(2) H(25) 3.3756 no 2_656
O(3) H(25) 2.9035 no .
O(6) H(22) 3.5370 no 2_667
O(7) H(22) 3.3155 no .
O(8) H(15) 2.9612 no 1_565
N(1) H(17) 3.2968 no 2_657
N(1) H(24) 3.2323 no .
N(2) H(15) 3.4352 no 2_657
N(2) H(22) 3.5572 no .
C(1) H(24) 3.5913 no 2_656
C(3) H(25) 3.5036 no .
C(4) H(25) 3.5002 no .
C(4) H(27) 3.4768 no .
C(6) H(20) 3.5332 no 2_667
C(8) H(20) 3.4394 no 2_567
C(9) H(17) 3.3247 no 2_657
C(9) H(24) 3.3372 no .
C(11) H(15) 3.3468 no 2_657
C(11) H(16) 3.3867 no 2_657
C(11) H(22) 3.4872 no .
C(11) H(23) 3.5739 no .
C(13) H(27) 3.5142 no 2_657
C(14) H(27) 3.5987 no 2_657
C(17) H(25) 3.3857 no 2_557
C(18) H(14) 3.4878 no .
C(18) H(27) 3.4052 no 2_557
C(19) H(14) 3.5361 no .
C(19) H(27) 3.2873 no 2_557
C(20) H(13) 3.5223 no .
C(20) H(15) 3.4590 no 2_557
C(21) H(15) 3.3696 no 2_557
C(24) H(16) 3.4801 no 2_557
C(25) H(14) 3.4768 no 2_657
C(25) H(16) 3.5359 no 2_557
C(26) H(14) 3.4947 no 2_657
C(27) H(13) 3.5088 no 2_657
C(27) H(14) 3.5714 no 2_657
C(30) H(23) 3.5926 no 2_666
C(32) H(16) 3.3233 no 2_657
H(13) C(20) 3.5223 no .
H(13) C(27) 3.5088 no 2_657
H(13) H(15) 3.5968 no 2_657
H(13) H(20) 3.5310 no .
H(13) H(27) 3.4410 no 2_657
H(14) C(18) 3.4878 no .
H(14) C(19) 3.5361 no .
H(14) C(25) 3.4768 no 2_657
H(14) C(26) 3.4947 no 2_657
H(14) C(27) 3.5714 no 2_657
H(14) H(18) 3.4991 no .
H(14) H(25) 3.4543 no 2_657
H(14) H(27) 3.5746 no 2_657
H(15) F(11) 3.3061 no 1_545
H(15) O(8) 2.9612 no 1_545
H(15) N(2) 3.4352 no 2_657
H(15) C(11) 3.3468 no 2_657
H(15) C(20) 3.4590 no 2_557
H(15) C(21) 3.3696 no 2_557
H(15) H(13) 3.5968 no 2_657
H(16) Cl(1) 2.6526 no 2_657
H(16) Cl(2) 3.2875 no 2_657
H(16) Cl(3) 3.0384 no 2_657
H(16) Cl(4) 3.4352 no 2_657
H(16) C(11) 3.3867 no 2_657
H(16) C(24) 3.4801 no 2_557
H(16) C(25) 3.5359 no 2_557
H(16) C(32) 3.3233 no 2_657
H(17) Cl(4) 3.2941 no 2_657
H(17) F(2) 3.1174 no 1_456
H(17) O(1) 3.4623 no 2_657
H(17) N(1) 3.2968 no 2_657
H(17) C(9) 3.3247 no 2_657
H(17) H(25) 3.4057 no 2_557
H(18) F(1) 2.7967 no 2_657
H(18) F(4) 3.3614 no 2_557
H(18) F(9) 3.0640 no 2_667
H(18) F(11) 3.5308 no 2_567
H(18) O(1) 3.1675 no 2_657
H(18) H(14) 3.4991 no .
H(20) F(8) 3.2370 no 2_667
H(20) F(9) 2.8349 no 2_667
H(20) F(11) 2.6867 no 2_567
H(20) F(12) 3.0592 no 2_567
H(20) C(6) 3.5332 no 2_667
H(20) C(8) 3.4394 no 2_567
H(20) H(13) 3.5310 no .
H(22) F(12) 2.8532 no 2_567
H(22) O(6) 3.5370 no 2_667
H(22) O(7) 3.3155 no .
H(22) N(2) 3.5572 no .
H(22) C(11) 3.4872 no .
H(23) Cl(1) 3.2298 no 1_455
H(23) Cl(5) 3.4740 no 2_666
H(23) Cl(6) 2.8220 no 2_666
H(23) Cl(8) 3.2447 no 2_666
H(23) C(11) 3.5739 no .
H(23) C(30) 3.5926 no 2_666
H(24) Cl(7) 3.4905 no 2_666
H(24) Cl(8) 2.9036 no 2_666
H(24) F(3) 3.1661 no 2_656
H(24) O(2) 2.7278 no 2_656
H(24) N(1) 3.2323 no .
H(24) C(1) 3.5913 no 2_656
H(24) C(9) 3.3372 no .
H(25) F(4) 2.8210 no .
H(25) O(2) 3.3756 no 2_656
H(25) O(3) 2.9035 no .
H(25) C(3) 3.5036 no .
H(25) C(4) 3.5002 no .
H(25) C(17) 3.3857 no 2_557
H(25) H(14) 3.4543 no 2_657
H(25) H(17) 3.4057 no 2_557
H(27) F(4) 2.8901 no .
H(27) F(6) 2.9388 no .
H(27) F(11) 3.2560 no 1_545
H(27) C(4) 3.4768 no .
H(27) C(13) 3.5142 no 2_657
H(27) C(14) 3.5987 no 2_657
H(27) C(18) 3.4052 no 2_557
H(27) C(19) 3.2873 no 2_557
H(27) H(13) 3.4410 no 2_657
H(27) H(14) 3.5746 no 2_657
