#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342238.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_4342238
loop_
_publ_author_name
'Kosaka, Wataru'
'Morita, Takaumi'
'Yokoyama, Taiga'
'Zhang, Jun'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Fully Electron-Transferred Donor/Acceptor Layered Frameworks with
 TCNQ(2-).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1518
_journal_page_last               1527
_journal_paper_doi               10.1021/ic502513p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C40 H44 O10 Ru2'
_chemical_formula_sum            'C40 H44 O10 Ru2'
_chemical_formula_weight         886.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.438(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.8854(11)
_cell_length_b                   19.858(3)
_cell_length_c                   11.106(2)
_cell_measurement_reflns_used    6701
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.08
_cell_volume                     1913.6(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      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_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  0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15022
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.118
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0557P)²+2.1467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                3773
_reflns_number_total             4302
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic502513p_si_008.cif
_cod_data_source_block           '_mMe'
_cod_depositor_comments
'Adding full bibliography for 4342238--4342248.cif.'
_cod_database_code               4342238
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
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 0.39740(2) 0.96687(2) 0.46069(2) 0.01371(9) Uani 1 4 d .
O(1) O 0.5231(2) 0.88324(9) 0.53078(17) 0.0183(4) Uani 1 4 d .
O(2) O 0.7268(2) 0.94836(9) 0.61045(17) 0.0183(4) Uani 1 4 d .
O(3) O 0.4757(2) 0.95668(9) 0.30007(17) 0.0178(4) Uani 1 4 d .
O(4) O 0.6778(2) 1.02366(9) 0.37664(17) 0.0174(4) Uani 1 4 d .
O(5) O 0.1853(2) 0.89770(10) 0.39084(18) 0.0220(4) Uani 1 4 d .
C(1) C 0.6612(3) 0.89179(13) 0.5902(2) 0.0172(5) Uani 1 4 d .
C(2) C 0.7505(3) 0.83085(13) 0.6413(2) 0.0188(5) Uani 1 4 d .
C(3) C 0.9028(3) 0.83614(15) 0.7057(3) 0.0264(6) Uani 1 4 d .
C(4) C 0.9865(4) 0.77961(16) 0.7539(3) 0.0298(7) Uani 1 4 d .
C(5) C 1.1555(5) 0.7848(2) 0.8151(4) 0.0531(11) Uani 1 4 d .
C(6) C 0.9138(4) 0.71759(15) 0.7408(3) 0.0289(6) Uani 1 4 d .
C(7) C 0.7624(4) 0.71101(15) 0.6750(3) 0.0314(7) Uani 1 4 d .
C(8) C 0.6803(4) 0.76761(14) 0.6258(3) 0.0254(6) Uani 1 4 d .
C(9) C 0.5982(3) 0.98731(12) 0.2914(2) 0.0169(5) Uani 1 4 d .
C(10) C 0.6530(3) 0.98034(14) 0.1740(3) 0.0185(5) Uani 1 4 d .
C(11) C 0.7651(3) 1.02374(15) 0.1485(3) 0.0241(6) Uani 1 4 d .
C(12) C 0.8141(4) 1.01714(17) 0.0388(3) 0.0285(6) Uani 1 4 d .
C(13) C 0.7523(4) 0.96698(15) -0.0452(3) 0.0271(6) Uani 1 4 d .
C(14) C 0.6404(3) 0.92272(14) -0.0204(3) 0.0235(6) Uani 1 4 d .
C(15) C 0.5759(4) 0.86766(16) -0.1093(3) 0.0302(7) Uani 1 4 d .
C(16) C 0.5907(3) 0.93049(14) 0.0892(3) 0.0204(5) Uani 1 4 d .
C(17) C 0.0353(4) 0.92517(19) 0.3437(5) 0.0566(13) Uani 1 4 d .
C(18) C -0.0810(4) 0.87718(17) 0.3704(4) 0.0406(8) Uani 1 4 d .
C(19) C 0.0091(3) 0.81297(15) 0.4109(3) 0.0275(6) Uani 1 4 d .
C(20) C 0.1702(3) 0.83896(14) 0.4639(3) 0.0258(6) Uani 1 4 d .
H(3) H 0.9503 0.87921 0.717 0.0317 Uiso 1 4 calc R
H(5A) H 1.18798 0.83199 0.8167 0.0637 Uiso 1 4 calc R
H(5B) H 1.17161 0.76764 0.89969 0.0637 Uiso 1 4 calc R
H(5C) H 1.21629 0.75806 0.76864 0.0637 Uiso 1 4 calc R
H(6) H 0.96807 0.6789 0.77729 0.0347 Uiso 1 4 calc R
H(7) H 0.71537 0.66784 0.66385 0.0376 Uiso 1 4 calc R
H(8) H 0.57655 0.76338 0.58165 0.0305 Uiso 1 4 calc R
H(11) H 0.80782 1.05771 0.206 0.0289 Uiso 1 4 calc R
H(12) H 0.88996 1.04691 0.02074 0.0342 Uiso 1 4 calc R
H(13) H 0.7867 0.96281 -0.12016 0.0325 Uiso 1 4 calc R
H(15A) H 0.62374 0.86967 -0.18096 0.0362 Uiso 1 4 calc R
H(15B) H 0.59773 0.82386 -0.06864 0.0362 Uiso 1 4 calc R
H(15C) H 0.46423 0.87351 -0.13642 0.0362 Uiso 1 4 calc R
H(16) H 0.51306 0.90146 0.10657 0.0244 Uiso 1 4 calc R
H(17A) H 0.01958 0.93235 0.25363 0.0679 Uiso 1 4 calc R
H(17B) H 0.02487 0.96909 0.38326 0.0679 Uiso 1 4 calc R
H(18A) H -0.16271 0.86904 0.29582 0.0487 Uiso 1 4 calc R
H(18B) H -0.12896 0.89457 0.43675 0.0487 Uiso 1 4 calc R
H(19A) H -0.03329 0.78873 0.47417 0.0330 Uiso 1 4 calc R
H(19B) H 0.00811 0.78258 0.34012 0.0330 Uiso 1 4 calc R
H(20A) H 0.18193 0.85108 0.55194 0.0310 Uiso 1 4 calc R
H(20B) H 0.24857 0.80469 0.45643 0.0310 Uiso 1 4 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)
;
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)
;
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) 89.81(5) yes 3_676 .
Ru(1) Ru(1) O(2) 89.63(5) yes 3_676 3_676
Ru(1) Ru(1) O(3) 89.83(5) yes 3_676 .
Ru(1) Ru(1) O(4) 89.72(5) yes 3_676 3_676
Ru(1) Ru(1) O(5) 176.89(5) yes 3_676 .
O(1) Ru(1) O(2) 179.30(8) yes . 3_676
O(1) Ru(1) O(3) 89.50(8) yes . .
O(1) Ru(1) O(4) 89.66(8) yes . 3_676
O(1) Ru(1) O(5) 89.10(7) yes . .
O(2) Ru(1) O(3) 90.06(8) yes 3_676 .
O(2) Ru(1) O(4) 90.77(8) yes 3_676 3_676
O(2) Ru(1) O(5) 91.47(7) yes 3_676 .
O(3) Ru(1) O(4) 179.05(7) yes . 3_676
O(3) Ru(1) O(5) 93.07(7) yes . .
O(4) Ru(1) O(5) 87.36(7) yes 3_676 .
Ru(1) O(1) C(1) 118.18(16) yes . .
Ru(1) O(2) C(1) 117.82(15) yes 3_676 .
Ru(1) O(3) C(9) 118.30(16) yes . .
Ru(1) O(4) C(9) 117.92(18) yes 3_676 .
Ru(1) O(5) C(17) 121.39(19) yes . .
Ru(1) O(5) C(20) 117.15(15) yes . .
C(17) O(5) C(20) 108.8(3) yes . .
O(1) C(1) O(2) 124.5(2) yes . .
O(1) C(1) C(2) 117.6(2) yes . .
O(2) C(1) C(2) 117.8(2) yes . .
C(1) C(2) C(3) 120.9(2) yes . .
C(1) C(2) C(8) 119.7(2) yes . .
C(3) C(2) C(8) 119.4(2) yes . .
C(2) C(3) C(4) 121.2(3) yes . .
C(3) C(4) C(5) 121.1(3) yes . .
C(3) C(4) C(6) 118.7(3) yes . .
C(5) C(4) C(6) 120.2(3) yes . .
C(4) C(6) C(7) 121.0(3) yes . .
C(6) C(7) C(8) 119.8(3) yes . .
C(2) C(8) C(7) 119.8(3) yes . .
O(3) C(9) O(4) 124.2(3) yes . .
O(3) C(9) C(10) 117.9(2) yes . .
O(4) C(9) C(10) 117.9(2) yes . .
C(9) C(10) C(11) 120.2(2) yes . .
C(9) C(10) C(16) 119.9(2) yes . .
C(11) C(10) C(16) 119.9(3) yes . .
C(10) C(11) C(12) 119.7(3) yes . .
C(11) C(12) C(13) 120.2(3) yes . .
C(12) C(13) C(14) 120.8(3) yes . .
C(13) C(14) C(15) 121.0(3) yes . .
C(13) C(14) C(16) 118.5(3) yes . .
C(15) C(14) C(16) 120.5(3) yes . .
C(10) C(16) C(14) 121.0(3) yes . .
O(5) C(17) C(18) 108.4(3) yes . .
C(17) C(18) C(19) 104.7(3) yes . .
C(18) C(19) C(20) 102.8(2) yes . .
O(5) C(20) C(19) 104.5(2) yes . .
C(2) C(3) H(3) 119.400 no . .
C(4) C(3) H(3) 119.404 no . .
C(4) C(5) H(5A) 109.469 no . .
C(4) C(5) H(5B) 109.472 no . .
C(4) C(5) H(5C) 109.470 no . .
H(5A) C(5) H(5B) 109.478 no . .
H(5A) C(5) H(5C) 109.471 no . .
H(5B) C(5) H(5C) 109.467 no . .
C(4) C(6) H(6) 119.503 no . .
C(7) C(6) H(6) 119.487 no . .
C(6) C(7) H(7) 120.081 no . .
C(8) C(7) H(7) 120.070 no . .
C(2) C(8) H(8) 120.082 no . .
C(7) C(8) H(8) 120.086 no . .
C(10) C(11) H(11) 120.178 no . .
C(12) C(11) H(11) 120.170 no . .
C(11) C(12) H(12) 119.890 no . .
C(13) C(12) H(12) 119.886 no . .
C(12) C(13) H(13) 119.629 no . .
C(14) C(13) H(13) 119.614 no . .
C(14) C(15) H(15A) 109.470 no . .
C(14) C(15) H(15B) 109.478 no . .
C(14) C(15) H(15C) 109.474 no . .
H(15A) C(15) H(15B) 109.465 no . .
H(15A) C(15) H(15C) 109.473 no . .
H(15B) C(15) H(15C) 109.467 no . .
C(10) C(16) H(16) 119.499 no . .
C(14) C(16) H(16) 119.508 no . .
O(5) C(17) H(17A) 110.009 no . .
O(5) C(17) H(17B) 110.013 no . .
C(18) C(17) H(17A) 110.002 no . .
C(18) C(17) H(17B) 110.003 no . .
H(17A) C(17) H(17B) 108.379 no . .
C(17) C(18) H(18A) 110.814 no . .
C(17) C(18) H(18B) 110.812 no . .
C(19) C(18) H(18A) 110.807 no . .
C(19) C(18) H(18B) 110.807 no . .
H(18A) C(18) H(18B) 108.876 no . .
C(18) C(19) H(19A) 111.204 no . .
C(18) C(19) H(19B) 111.199 no . .
C(20) C(19) H(19A) 111.203 no . .
C(20) C(19) H(19B) 111.201 no . .
H(19A) C(19) H(19B) 109.121 no . .
O(5) C(20) H(20A) 110.845 no . .
O(5) C(20) H(20B) 110.845 no . .
C(19) C(20) H(20A) 110.839 no . .
C(19) C(20) H(20B) 110.847 no . .
H(20A) C(20) H(20B) 108.888 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) 2.2655(4) yes 3_676
Ru(1) O(1) 2.0584(18) yes .
Ru(1) O(2) 2.0738(18) yes 3_676
Ru(1) O(3) 2.059(2) yes .
Ru(1) O(4) 2.065(2) yes 3_676
Ru(1) O(5) 2.3261(19) yes .
O(1) C(1) 1.273(3) yes .
O(2) C(1) 1.263(3) yes .
O(3) C(9) 1.269(3) yes .
O(4) C(9) 1.276(3) yes .
O(5) C(17) 1.431(4) yes .
O(5) C(20) 1.444(4) yes .
C(1) C(2) 1.491(4) yes .
C(2) C(3) 1.392(4) yes .
C(2) C(8) 1.396(4) yes .
C(3) C(4) 1.389(4) yes .
C(4) C(5) 1.512(5) yes .
C(4) C(6) 1.384(4) yes .
C(6) C(7) 1.392(4) yes .
C(7) C(8) 1.386(4) yes .
C(9) C(10) 1.493(4) yes .
C(10) C(11) 1.392(4) yes .
C(10) C(16) 1.396(4) yes .
C(11) C(12) 1.385(5) yes .
C(12) C(13) 1.394(4) yes .
C(13) C(14) 1.398(4) yes .
C(14) C(15) 1.502(4) yes .
C(14) C(16) 1.390(4) yes .
C(17) C(18) 1.481(5) yes .
C(18) C(19) 1.521(4) yes .
C(19) C(20) 1.516(4) yes .
C(3) H(3) 0.950 no .
C(5) H(5A) 0.980 no .
C(5) H(5B) 0.980 no .
C(5) H(5C) 0.980 no .
C(6) H(6) 0.950 no .
C(7) H(7) 0.950 no .
C(8) H(8) 0.950 no .
C(11) H(11) 0.950 no .
C(12) H(12) 0.950 no .
C(13) H(13) 0.950 no .
C(15) H(15A) 0.980 no .
C(15) H(15B) 0.980 no .
C(15) H(15C) 0.980 no .
C(16) H(16) 0.950 no .
C(17) H(17A) 0.990 no .
C(17) H(17B) 0.990 no .
C(18) H(18A) 0.990 no .
C(18) H(18B) 0.990 no .
C(19) H(19A) 0.990 no .
C(19) H(19B) 0.990 no .
C(20) H(20A) 0.990 no .
C(20) H(20B) 0.990 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
O(1) C(8) 2.775(3) no .
O(1) C(9) 3.542(3) no .
O(1) C(9) 3.548(3) no 3_676
O(1) C(20) 3.187(3) no .
O(2) C(3) 2.796(3) no .
O(2) C(9) 3.566(3) no .
O(2) C(9) 3.538(3) no 3_676
O(2) C(17) 3.251(4) no 3_676
O(3) C(1) 3.532(3) no .
O(3) C(1) 3.558(3) no 3_676
O(3) C(16) 2.798(4) no .
O(4) C(1) 3.558(3) no .
O(4) C(1) 3.536(3) no 3_676
O(4) C(11) 2.805(4) no .
O(4) C(20) 3.372(3) no 3_676
C(2) C(6) 2.774(4) no .
C(3) C(7) 2.768(4) no .
C(4) C(8) 2.796(4) no .
C(10) C(13) 2.776(5) no .
C(11) C(14) 2.806(4) no .
C(12) C(16) 2.774(4) no .
O(3) C(6) 3.543(4) no 4_464
O(3) C(13) 3.456(3) no 3_675
O(5) C(7) 3.403(4) no 4_464
C(2) C(15) 3.530(5) no 1_556
C(5) C(8) 3.565(6) no 4_565
C(6) O(3) 3.543(4) no 4_565
C(7) O(5) 3.403(4) no 4_565
C(8) C(5) 3.565(6) no 4_464
C(9) C(18) 3.550(4) no 1_655
C(10) C(14) 3.391(4) no 3_675
C(10) C(18) 3.510(4) no 1_655
C(11) C(17) 3.472(5) no 1_655
C(13) O(3) 3.456(3) no 3_675
C(14) C(10) 3.391(4) no 3_675
C(14) C(16) 3.553(4) no 3_675
C(15) C(2) 3.530(5) no 1_554
C(16) C(14) 3.553(4) no 3_675
C(16) C(16) 3.573(4) no 3_675
C(17) C(11) 3.472(5) no 1_455
C(18) C(9) 3.550(4) no 1_455
C(18) C(10) 3.510(4) no 1_455
Ru(1) H(17B) 3.2360 no .
Ru(1) H(20A) 3.2887 no .
Ru(1) H(20B) 3.4780 no .
O(1) H(8) 2.4687 no .
O(1) H(20A) 3.1559 no .
O(1) H(20B) 2.8631 no .
O(2) H(3) 2.4933 no .
O(2) H(17A) 3.3915 no 3_676
O(2) H(17B) 2.7374 no 3_676
O(3) H(16) 2.4977 no .
O(4) H(11) 2.5152 no .
O(4) H(17B) 3.3280 no 3_676
O(4) H(20A) 2.8185 no 3_676
O(5) H(18A) 3.0973 no .
O(5) H(18B) 2.9451 no .
O(5) H(19A) 3.1758 no .
O(5) H(19B) 2.7640 no .
C(1) H(3) 2.6618 no .
C(1) H(8) 2.6545 no .
C(2) H(7) 3.2669 no .
C(3) H(5A) 2.5695 no .
C(3) H(5B) 3.1590 no .
C(3) H(5C) 3.1328 no .
C(3) H(6) 3.2434 no .
C(3) H(8) 3.2662 no .
C(4) H(7) 3.2699 no .
C(5) H(3) 2.6779 no .
C(5) H(6) 2.6586 no .
C(6) H(3) 3.2424 no .
C(6) H(5A) 3.3047 no .
C(6) H(5B) 2.7580 no .
C(6) H(5C) 2.7581 no .
C(6) H(8) 3.2635 no .
C(8) H(3) 3.2628 no .
C(8) H(6) 3.2587 no .
C(9) H(11) 2.6615 no .
C(9) H(16) 2.6502 no .
C(10) H(12) 3.2595 no .
C(11) H(13) 3.2634 no .
C(11) H(16) 3.2679 no .
C(13) H(11) 3.2681 no .
C(13) H(15A) 2.5633 no .
C(13) H(15B) 3.1430 no .
C(13) H(15C) 3.1477 no .
C(13) H(16) 3.2555 no .
C(14) H(12) 3.2818 no .
C(15) H(13) 2.6812 no .
C(15) H(16) 2.6625 no .
C(16) H(11) 3.2728 no .
C(16) H(13) 3.2550 no .
C(16) H(15A) 3.3052 no .
C(16) H(15B) 2.7580 no .
C(16) H(15C) 2.7579 no .
C(17) H(19A) 3.1926 no .
C(17) H(19B) 2.8414 no .
C(17) H(20A) 2.8131 no .
C(17) H(20B) 3.1402 no .
C(18) H(20A) 2.7861 no .
C(18) H(20B) 3.2177 no .
C(19) H(17A) 2.9583 no .
C(19) H(17B) 3.1216 no .
C(20) H(17A) 3.0559 no .
C(20) H(17B) 2.9410 no .
C(20) H(18A) 3.1958 no .
C(20) H(18B) 2.8338 no .
H(3) H(5A) 2.3575 no .
H(3) H(5B) 3.3427 no .
H(3) H(5C) 3.3345 no .
H(3) H(17B) 3.2356 no 3_676
H(5A) H(6) 3.5893 no .
H(5B) H(6) 2.6768 no .
H(5C) H(6) 2.7269 no .
H(6) H(7) 2.3363 no .
H(7) H(8) 2.3387 no .
H(8) H(20B) 3.0584 no .
H(11) H(12) 2.3364 no .
H(11) H(20A) 3.2265 no 3_676
H(12) H(13) 2.3369 no .
H(13) H(15A) 2.3563 no .
H(13) H(15B) 3.3428 no .
H(13) H(15C) 3.3413 no .
H(15A) H(16) 3.5938 no .
H(15B) H(16) 2.7125 no .
H(15C) H(16) 2.6971 no .
H(17A) H(18A) 2.1796 no .
H(17A) H(18B) 2.7563 no .
H(17A) H(19B) 3.1338 no .
H(17B) H(18A) 2.6403 no .
H(17B) H(18B) 2.1819 no .
H(17B) H(20A) 3.1341 no .
H(18A) H(19A) 2.6092 no .
H(18A) H(19B) 2.2742 no .
H(18B) H(19A) 2.2717 no .
H(18B) H(19B) 2.8537 no .
H(18B) H(20A) 2.9139 no .
H(19A) H(20A) 2.2857 no .
H(19A) H(20B) 2.5737 no .
H(19B) H(20A) 2.8644 no .
H(19B) H(20B) 2.2885 no .
O(1) H(6) 3.0157 no 4_464
O(1) H(15A) 3.1445 no 1_556
O(1) H(18B) 3.4770 no 1_655
O(2) H(13) 2.9378 no 1_556
O(2) H(15A) 3.0922 no 1_556
O(2) H(18B) 2.7512 no 1_655
O(3) H(6) 2.7037 no 4_464
O(3) H(7) 3.4993 no 4_464
O(3) H(13) 3.1586 no 3_675
O(4) H(15C) 3.3808 no 3_675
O(4) H(17B) 3.2545 no 1_655
O(4) H(18A) 3.5762 no 1_655
O(4) H(18B) 3.0775 no 1_655
O(5) H(6) 3.4033 no 4_464
O(5) H(7) 2.9001 no 4_464
C(1) H(13) 3.4688 no 1_556
C(1) H(15A) 2.6693 no 1_556
C(1) H(18B) 2.7846 no 1_655
C(2) H(5B) 3.2717 no 4_464
C(2) H(15A) 2.5922 no 1_556
C(2) H(18B) 2.9924 no 1_655
C(2) H(19A) 3.0608 no 1_655
C(3) H(11) 3.3062 no 3_776
C(3) H(13) 3.4624 no 1_556
C(3) H(15A) 3.0850 no 1_556
C(3) H(18B) 3.1604 no 1_655
C(3) H(19A) 2.9074 no 1_655
C(3) H(20A) 3.3142 no 1_655
C(4) H(19A) 3.0793 no 1_655
C(4) H(20A) 3.4265 no 1_655
C(5) H(8) 3.3259 no 4_565
C(5) H(11) 3.1588 no 3_776
C(5) H(15C) 3.2071 no 1_656
C(5) H(18A) 3.4837 no 4_665
C(5) H(19A) 3.2856 no 4_665
C(5) H(19B) 3.3631 no 4_665
C(5) H(20A) 3.2601 no 1_655
C(6) H(16) 3.0260 no 4_565
C(6) H(19A) 3.4039 no 1_655
C(6) H(20B) 3.0982 no 4_565
C(7) H(5B) 3.0195 no 4_464
C(7) H(16) 3.3551 no 4_565
C(7) H(19A) 3.5211 no 1_655
C(7) H(19B) 3.2042 no 4_565
C(7) H(20B) 3.1694 no 4_565
C(8) H(5B) 2.5918 no 4_464
C(8) H(15A) 3.0710 no 1_556
C(8) H(19A) 3.3665 no 1_655
C(8) H(19B) 3.2510 no 4_565
C(9) H(6) 3.4897 no 4_464
C(9) H(15A) 3.5240 no 3_675
C(9) H(15C) 3.2400 no 3_675
C(9) H(18A) 3.1601 no 1_655
C(9) H(18B) 3.1919 no 1_655
C(10) H(15C) 3.0813 no 3_675
C(10) H(17A) 3.3258 no 1_655
C(10) H(18A) 2.9056 no 1_655
C(10) H(18B) 3.5684 no 1_655
C(11) H(3) 3.2731 no 3_776
C(11) H(5A) 2.9089 no 3_776
C(11) H(15C) 2.8663 no 3_675
C(11) H(17A) 2.9382 no 1_655
C(11) H(17B) 3.2727 no 1_655
C(11) H(18A) 3.4747 no 1_655
C(12) H(5A) 3.4007 no 3_776
C(12) H(12) 3.1177 no 3_775
C(12) H(13) 3.4897 no 3_775
C(12) H(16) 3.4126 no 3_675
C(12) H(17A) 3.1600 no 1_655
C(13) H(12) 3.1432 no 3_775
C(13) H(16) 3.4869 no 3_675
C(15) H(5A) 3.4408 no 1_454
C(15) H(19A) 3.4401 no 4_564
C(15) H(19B) 3.0715 no 4_564
C(16) H(6) 3.3542 no 4_464
C(16) H(18A) 3.0648 no 1_655
C(17) H(7) 3.3671 no 4_464
C(17) H(11) 3.4669 no 1_455
C(18) H(5C) 3.2951 no 4_364
C(19) H(5B) 3.3775 no 4_364
C(19) H(5C) 3.0796 no 4_364
C(19) H(15B) 2.8246 no 4_465
C(20) H(7) 3.4441 no 4_464
C(20) H(15B) 3.3014 no 4_465
H(3) C(11) 3.2731 no 3_776
H(3) H(11) 2.4754 no 3_776
H(3) H(12) 3.2969 no 3_776
H(3) H(13) 3.0450 no 1_556
H(3) H(15A) 3.3401 no 1_556
H(3) H(18B) 3.0548 no 1_655
H(3) H(19A) 3.2698 no 1_655
H(3) H(20A) 3.0876 no 1_655
H(5A) C(11) 2.9089 no 3_776
H(5A) C(12) 3.4007 no 3_776
H(5A) C(15) 3.4408 no 1_656
H(5A) H(11) 2.2061 no 3_776
H(5A) H(12) 3.1719 no 3_776
H(5A) H(15B) 3.5925 no 1_656
H(5A) H(15C) 2.5348 no 1_656
H(5A) H(20A) 2.9537 no 1_655
H(5B) C(2) 3.2717 no 4_565
H(5B) C(7) 3.0195 no 4_565
H(5B) C(8) 2.5918 no 4_565
H(5B) C(19) 3.3775 no 4_665
H(5B) H(7) 3.1477 no 4_565
H(5B) H(8) 2.4314 no 4_565
H(5B) H(15C) 3.4337 no 1_656
H(5B) H(18A) 3.4053 no 4_665
H(5B) H(19A) 2.8068 no 4_665
H(5B) H(19B) 3.3502 no 4_665
H(5C) C(18) 3.2951 no 4_665
H(5C) C(19) 3.0796 no 4_665
H(5C) H(15C) 3.1970 no 1_656
H(5C) H(18A) 2.7345 no 4_665
H(5C) H(19A) 3.5860 no 1_655
H(5C) H(19A) 2.9727 no 4_665
H(5C) H(19B) 2.6680 no 4_665
H(5C) H(20A) 2.9968 no 1_655
H(6) O(1) 3.0157 no 4_565
H(6) O(3) 2.7037 no 4_565
H(6) O(5) 3.4033 no 4_565
H(6) C(9) 3.4897 no 4_565
H(6) C(16) 3.3542 no 4_565
H(6) H(8) 3.5021 no 4_565
H(6) H(16) 2.5744 no 4_565
H(6) H(18A) 3.3794 no 4_665
H(6) H(20B) 3.0886 no 4_565
H(7) O(3) 3.4993 no 4_565
H(7) O(5) 2.9001 no 4_565
H(7) C(17) 3.3671 no 4_565
H(7) C(20) 3.4441 no 4_565
H(7) H(5B) 3.1477 no 4_464
H(7) H(12) 3.1653 no 2_645
H(7) H(16) 3.1654 no 4_565
H(7) H(17A) 2.9540 no 4_565
H(7) H(19B) 3.1219 no 4_565
H(7) H(20B) 3.2450 no 4_565
H(8) C(5) 3.3259 no 4_464
H(8) H(5B) 2.4314 no 4_464
H(8) H(6) 3.5021 no 4_464
H(8) H(15A) 3.3325 no 1_556
H(8) H(19B) 3.1929 no 4_565
H(11) C(3) 3.3062 no 3_776
H(11) C(5) 3.1588 no 3_776
H(11) C(17) 3.4669 no 1_655
H(11) H(3) 2.4754 no 3_776
H(11) H(5A) 2.2061 no 3_776
H(11) H(15C) 2.7388 no 3_675
H(11) H(17A) 3.0965 no 1_655
H(11) H(17B) 3.0094 no 1_655
H(12) C(12) 3.1177 no 3_775
H(12) C(13) 3.1432 no 3_775
H(12) H(3) 3.2969 no 3_776
H(12) H(5A) 3.1719 no 3_776
H(12) H(7) 3.1653 no 2_655
H(12) H(12) 2.8099 no 3_775
H(12) H(13) 2.8538 no 3_775
H(12) H(17A) 3.4508 no 1_655
H(12) H(17A) 3.3400 no 3_675
H(13) O(2) 2.9378 no 1_554
H(13) O(3) 3.1586 no 3_675
H(13) C(1) 3.4688 no 1_554
H(13) C(3) 3.4624 no 1_554
H(13) C(12) 3.4897 no 3_775
H(13) H(3) 3.0450 no 1_554
H(13) H(12) 2.8538 no 3_775
H(13) H(17A) 3.2548 no 3_675
H(15A) O(1) 3.1445 no 1_554
H(15A) O(2) 3.0922 no 1_554
H(15A) C(1) 2.6693 no 1_554
H(15A) C(2) 2.5922 no 1_554
H(15A) C(3) 3.0850 no 1_554
H(15A) C(8) 3.0710 no 1_554
H(15A) C(9) 3.5240 no 3_675
H(15A) H(3) 3.3401 no 1_554
H(15A) H(8) 3.3325 no 1_554
H(15A) H(19B) 3.2179 no 4_564
H(15B) C(19) 2.8246 no 4_564
H(15B) C(20) 3.3014 no 4_564
H(15B) H(5A) 3.5925 no 1_454
H(15B) H(19A) 2.6113 no 4_564
H(15B) H(19B) 2.4044 no 4_564
H(15B) H(20B) 2.8688 no 4_564
H(15C) O(4) 3.3808 no 3_675
H(15C) C(5) 3.2071 no 1_454
H(15C) C(9) 3.2400 no 3_675
H(15C) C(10) 3.0813 no 3_675
H(15C) C(11) 2.8663 no 3_675
H(15C) H(5A) 2.5348 no 1_454
H(15C) H(5B) 3.4337 no 1_454
H(15C) H(5C) 3.1970 no 1_454
H(15C) H(11) 2.7388 no 3_675
H(15C) H(19A) 3.4463 no 4_564
H(15C) H(19B) 3.1419 no 4_564
H(16) C(6) 3.0260 no 4_464
H(16) C(7) 3.3551 no 4_464
H(16) C(12) 3.4126 no 3_675
H(16) C(13) 3.4869 no 3_675
H(16) H(6) 2.5744 no 4_464
H(16) H(7) 3.1654 no 4_464
H(16) H(18A) 3.2440 no 1_655
H(17A) C(10) 3.3258 no 1_455
H(17A) C(11) 2.9382 no 1_455
H(17A) C(12) 3.1600 no 1_455
H(17A) H(7) 2.9540 no 4_464
H(17A) H(11) 3.0965 no 1_455
H(17A) H(12) 3.4508 no 1_455
H(17A) H(12) 3.3400 no 3_675
H(17A) H(13) 3.2548 no 3_675
H(17B) O(4) 3.2545 no 1_455
H(17B) C(11) 3.2727 no 1_455
H(17B) H(11) 3.0094 no 1_455
H(17B) H(17B) 2.9866 no 3_576
H(17B) H(18B) 3.3742 no 3_576
H(18A) O(4) 3.5762 no 1_455
H(18A) C(5) 3.4837 no 4_364
H(18A) C(9) 3.1601 no 1_455
H(18A) C(10) 2.9056 no 1_455
H(18A) C(11) 3.4747 no 1_455
H(18A) C(16) 3.0648 no 1_455
H(18A) H(5B) 3.4053 no 4_364
H(18A) H(5C) 2.7345 no 4_364
H(18A) H(6) 3.3794 no 4_364
H(18A) H(16) 3.2440 no 1_455
H(18B) O(1) 3.4770 no 1_455
H(18B) O(2) 2.7512 no 1_455
H(18B) O(4) 3.0775 no 1_455
H(18B) C(1) 2.7846 no 1_455
H(18B) C(2) 2.9924 no 1_455
H(18B) C(3) 3.1604 no 1_455
H(18B) C(9) 3.1919 no 1_455
H(18B) C(10) 3.5684 no 1_455
H(18B) H(3) 3.0548 no 1_455
H(18B) H(17B) 3.3742 no 3_576
H(19A) C(2) 3.0608 no 1_455
H(19A) C(3) 2.9074 no 1_455
H(19A) C(4) 3.0793 no 1_455
H(19A) C(5) 3.2856 no 4_364
H(19A) C(6) 3.4039 no 1_455
H(19A) C(7) 3.5211 no 1_455
H(19A) C(8) 3.3665 no 1_455
H(19A) C(15) 3.4401 no 4_465
H(19A) H(3) 3.2698 no 1_455
H(19A) H(5B) 2.8068 no 4_364
H(19A) H(5C) 3.5860 no 1_455
H(19A) H(5C) 2.9727 no 4_364
H(19A) H(15B) 2.6113 no 4_465
H(19A) H(15C) 3.4463 no 4_465
H(19B) C(5) 3.3631 no 4_364
H(19B) C(7) 3.2042 no 4_464
H(19B) C(8) 3.2510 no 4_464
H(19B) C(15) 3.0715 no 4_465
H(19B) H(5B) 3.3502 no 4_364
H(19B) H(5C) 2.6680 no 4_364
H(19B) H(7) 3.1219 no 4_464
H(19B) H(8) 3.1929 no 4_464
H(19B) H(15A) 3.2179 no 4_465
H(19B) H(15B) 2.4044 no 4_465
H(19B) H(15C) 3.1419 no 4_465
H(20A) C(3) 3.3142 no 1_455
H(20A) C(4) 3.4265 no 1_455
H(20A) C(5) 3.2601 no 1_455
H(20A) H(3) 3.0876 no 1_455
H(20A) H(5A) 2.9537 no 1_455
H(20A) H(5C) 2.9968 no 1_455
H(20B) C(6) 3.0982 no 4_464
H(20B) C(7) 3.1694 no 4_464
H(20B) H(6) 3.0886 no 4_464
H(20B) H(7) 3.2450 no 4_464
H(20B) H(15B) 2.8688 no 4_465
