#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/56/7115621.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_7115621
loop_
_publ_author_name
'Akinobu Matsumoto'
'Mitsuharu Suzuki'
'Daiki Kuzuhara'
'Junpei Yuasa'
'Tsuyoshi Kawai'
'Naoki Aratani'
_publ_section_title
;
 A kinetically protected pyrene: molecular design, bright blue emission in
 the crystalline state and aromaticity relocation in its dicationic
 species
;
_journal_name_full               Chem.Commun.
_journal_page_first              10956
_journal_paper_doi               10.1039/C4cc03645J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C92 H74 O4'
_chemical_formula_sum            'C92 H74 O4'
_chemical_formula_weight         1243.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.2734(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   42.2144(8)
_cell_length_b                   8.82075(16)
_cell_length_c                   23.4233(5)
_cell_measurement_reflns_used    38816
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.23
_cell_volume                     7752.3(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65154
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1132P)²+1.2770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                6613
_reflns_number_total             8886
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4cc03645j2.cif
_cod_data_source_block           3-17
_cod_database_code               7115621
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.21552(3) 0.12585(13) 0.36505(6) 0.0364(3) Uani 1.0 8 d .
O2 O 0.13220(4) 0.19026(13) 0.07970(7) 0.0416(4) Uani 1.0 8 d .
C1 C 0.04936(5) 0.1424(3) 0.41766(9) 0.0430(5) Uani 1.0 8 d .
C2 C 0.06713(4) 0.1468(2) 0.38042(8) 0.0357(4) Uani 1.0 8 d .
C3 C 0.04792(4) 0.14910(18) 0.31329(8) 0.0280(4) Uani 1.0 8 d .
C4 C 0.06569(4) 0.15187(17) 0.27289(8) 0.0260(4) Uani 1.0 8 d .
C5 C 0.04631(4) 0.15237(17) 0.20745(8) 0.0266(4) Uani 1.0 8 d .
C6 C 0.00778(4) 0.14890(18) 0.17704(8) 0.0284(4) Uani 1.0 8 d .
C7 C -0.01252(5) 0.1435(3) 0.11023(8) 0.0378(4) Uani 1.0 8 d .
C8 C 0.01005(4) 0.14934(17) 0.28420(7) 0.0260(4) Uani 1.0 8 d .
C9 C 0.10550(4) 0.14875(18) 0.30321(8) 0.0268(4) Uani 1.0 8 d .
C10 C 0.12307(4) 0.01311(18) 0.32291(8) 0.0303(4) Uani 1.0 8 d .
C11 C 0.16035(4) 0.00089(19) 0.34555(9) 0.0324(4) Uani 1.0 8 d .
C12 C 0.17945(4) 0.12669(19) 0.34724(8) 0.0302(4) Uani 1.0 8 d .
C13 C 0.16321(4) 0.27225(17) 0.33148(7) 0.0267(4) Uani 1.0 8 d .
C14 C 0.18310(4) 0.40605(18) 0.33701(8) 0.0299(4) Uani 1.0 8 d .
C15 C 0.16701(5) 0.54494(18) 0.32382(8) 0.0331(4) Uani 1.0 8 d .
C16 C 0.13006(5) 0.55634(19) 0.30366(8) 0.0346(4) Uani 1.0 8 d .
C17 C 0.10987(4) 0.42955(18) 0.29614(8) 0.0308(4) Uani 1.0 8 d .
C18 C 0.12575(4) 0.28259(18) 0.30976(8) 0.0269(4) Uani 1.0 8 d .
C19 C 0.23206(4) -0.01648(18) 0.37403(8) 0.0307(4) Uani 1.0 8 d .
C20 C 0.22867(4) -0.0975(2) 0.32084(9) 0.0358(4) Uani 1.0 8 d .
C21 C 0.24720(5) -0.2345(2) 0.33244(9) 0.0367(4) Uani 1.0 8 d .
C22 C 0.26861(5) -0.2867(2) 0.39400(9) 0.0360(4) Uani 1.0 8 d .
C23 C 0.27126(4) -0.2007(2) 0.44552(9) 0.0350(4) Uani 1.0 8 d .
C24 C 0.25289(4) -0.06392(19) 0.43674(9) 0.0328(4) Uani 1.0 8 d .
C25 C 0.20613(6) -0.0408(3) 0.25373(10) 0.0514(5) Uani 1.0 8 d .
C26 C 0.28896(5) -0.4329(3) 0.40486(11) 0.0458(5) Uani 1.0 8 d .
C27 C 0.25568(6) 0.0274(3) 0.49268(10) 0.0451(5) Uani 1.0 8 d .
C28 C 0.06543(4) 0.16002(18) 0.16692(8) 0.0275(4) Uani 1.0 8 d .
C29 C 0.07002(4) 0.29665(18) 0.14418(8) 0.0309(4) Uani 1.0 8 d .
C30 C 0.09150(5) 0.31174(19) 0.11275(9) 0.0344(4) Uani 1.0 8 d .
C31 C 0.10859(4) 0.18813(19) 0.10530(8) 0.0322(4) Uani 1.0 8 d .
C32 C 0.10256(4) 0.04014(18) 0.12321(8) 0.0287(4) Uani 1.0 8 d .
C33 C 0.11733(4) -0.09153(19) 0.11069(8) 0.0325(4) Uani 1.0 8 d .
C34 C 0.11045(5) -0.23140(19) 0.12734(9) 0.0368(4) Uani 1.0 8 d .
C35 C 0.08861(5) -0.24513(19) 0.15809(9) 0.0379(4) Uani 1.0 8 d .
C36 C 0.07423(5) -0.12001(18) 0.17137(8) 0.0336(4) Uani 1.0 8 d .
C37 C 0.08065(4) 0.02705(17) 0.15466(8) 0.0278(4) Uani 1.0 8 d .
C38 C 0.14032(5) 0.33084(18) 0.06118(9) 0.0329(4) Uani 1.0 8 d .
C39 C 0.12739(5) 0.3545(2) -0.00435(9) 0.0368(4) Uani 1.0 8 d .
C40 C 0.13629(5) 0.4899(2) -0.02400(9) 0.0366(4) Uani 1.0 8 d .
C41 C 0.15775(4) 0.59747(19) 0.02003(8) 0.0326(4) Uani 1.0 8 d .
C42 C 0.17116(4) 0.56598(19) 0.08523(8) 0.0319(4) Uani 1.0 8 d .
C43 C 0.16278(4) 0.43261(19) 0.10734(8) 0.0324(4) Uani 1.0 8 d .
C44 C 0.10529(6) 0.2353(3) -0.05238(11) 0.0560(6) Uani 1.0 8 d .
C45 C 0.16636(5) 0.7458(2) -0.00175(10) 0.0405(5) Uani 1.0 8 d .
C46 C 0.17747(5) 0.4027(3) 0.17804(9) 0.0433(5) Uani 1.0 8 d .
H1 H 0.0627 0.1387 0.4631 0.0516 Uiso 1.0 8 calc R
H2 H 0.0924 0.1482 0.4005 0.0428 Uiso 1.0 8 calc R
H7 H -0.0009 0.1406 0.0838 0.0453 Uiso 1.0 8 calc R
H10 H 0.1098 -0.0753 0.3213 0.0364 Uiso 1.0 8 calc R
H11 H 0.1719 -0.0942 0.3594 0.0389 Uiso 1.0 8 calc R
H14 H 0.2079 0.3989 0.3501 0.0358 Uiso 1.0 8 calc R
H15 H 0.1807 0.6338 0.3282 0.0397 Uiso 1.0 8 calc R
H16 H 0.1191 0.6533 0.2952 0.0415 Uiso 1.0 8 calc R
H17 H 0.0849 0.4395 0.2817 0.0370 Uiso 1.0 8 calc R
H21 H 0.2450 -0.2937 0.2969 0.0441 Uiso 1.0 8 calc R
H23 H 0.2859 -0.2357 0.4879 0.0420 Uiso 1.0 8 calc R
H25A H 0.2101 -0.1045 0.2233 0.0617 Uiso 1.0 8 calc R
H25B H 0.2127 0.0641 0.2503 0.0617 Uiso 1.0 8 calc R
H25C H 0.1809 -0.0451 0.2438 0.0617 Uiso 1.0 8 calc R
H26A H 0.3033 -0.4299 0.3818 0.0550 Uiso 1.0 8 calc R
H26B H 0.2722 -0.5178 0.3889 0.0550 Uiso 1.0 8 calc R
H26C H 0.3046 -0.4461 0.4509 0.0550 Uiso 1.0 8 calc R
H27A H 0.2318 0.0478 0.4878 0.0541 Uiso 1.0 8 calc R
H27B H 0.2677 0.1235 0.4944 0.0541 Uiso 1.0 8 calc R
H27C H 0.2694 -0.0294 0.5325 0.0541 Uiso 1.0 8 calc R
H29 H 0.0585 0.3837 0.1497 0.0371 Uiso 1.0 8 calc R
H30 H 0.0940 0.4077 0.0969 0.0413 Uiso 1.0 8 calc R
H33 H 0.1323 -0.0827 0.0904 0.0390 Uiso 1.0 8 calc R
H34 H 0.1204 -0.3193 0.1183 0.0441 Uiso 1.0 8 calc R
H35 H 0.0839 -0.3427 0.1696 0.0454 Uiso 1.0 8 calc R
H36 H 0.0597 -0.1316 0.1922 0.0403 Uiso 1.0 8 calc R
H40 H 0.1275 0.5091 -0.0686 0.0439 Uiso 1.0 8 calc R
H42 H 0.1865 0.6376 0.1156 0.0383 Uiso 1.0 8 calc R
H44A H 0.0971 0.2744 -0.0960 0.0673 Uiso 1.0 8 calc R
H44B H 0.0846 0.2097 -0.0457 0.0673 Uiso 1.0 8 calc R
H44C H 0.1198 0.1442 -0.0465 0.0673 Uiso 1.0 8 calc R
H45A H 0.1616 0.7371 -0.0467 0.0486 Uiso 1.0 8 calc R
H45B H 0.1916 0.7703 0.0251 0.0486 Uiso 1.0 8 calc R
H45C H 0.1515 0.8264 0.0022 0.0486 Uiso 1.0 8 calc R
H46A H 0.1601 0.4356 0.1925 0.0520 Uiso 1.0 8 calc R
H46B H 0.1998 0.4591 0.2014 0.0520 Uiso 1.0 8 calc R
H46C H 0.1821 0.2940 0.1863 0.0520 Uiso 1.0 8 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)
;
O O 0.0106 0.0060
;
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
C12 O1 C19 116.95(13) yes . .
C31 O2 C38 118.22(16) yes . .
C2 C1 C7 121.17(17) yes . 2_555
C1 C2 C3 120.30(15) yes . .
C2 C3 C4 121.70(15) yes . .
C2 C3 C8 118.91(19) yes . .
C4 C3 C8 119.39(14) yes . .
C3 C4 C5 120.54(15) yes . .
C3 C4 C9 119.60(14) yes . .
C5 C4 C9 119.83(19) yes . .
C4 C5 C6 120.81(19) yes . .
C4 C5 C28 119.31(15) yes . .
C6 C5 C28 119.87(15) yes . .
C5 C6 C7 121.7(2) yes . .
C5 C6 C8 119.40(15) yes . 2_555
C7 C6 C8 118.87(16) yes . 2_555
C1 C7 C6 120.6(3) yes 2_555 .
C3 C8 C6 120.17(14) yes . 2_555
C3 C8 C8 119.80(18) yes . 2_555
C6 C8 C8 120.03(14) yes 2_555 2_555
C4 C9 C10 119.52(15) yes . .
C4 C9 C18 121.63(14) yes . .
C10 C9 C18 118.79(15) yes . .
C9 C10 C11 121.96(16) yes . .
C10 C11 C12 119.38(15) yes . .
O1 C12 C11 124.07(15) yes . .
O1 C12 C13 114.61(15) yes . .
C11 C12 C13 121.31(16) yes . .
C12 C13 C14 122.16(15) yes . .
C12 C13 C18 118.33(15) yes . .
C14 C13 C18 119.51(14) yes . .
C13 C14 C15 120.87(16) yes . .
C14 C15 C16 119.90(17) yes . .
C15 C16 C17 120.86(16) yes . .
C16 C17 C18 120.86(16) yes . .
C9 C18 C13 119.91(14) yes . .
C9 C18 C17 122.13(15) yes . .
C13 C18 C17 117.96(15) yes . .
O1 C19 C20 119.13(14) yes . .
O1 C19 C24 117.31(16) yes . .
C20 C19 C24 123.44(16) yes . .
C19 C20 C21 116.96(16) yes . .
C19 C20 C25 121.62(17) yes . .
C21 C20 C25 121.42(19) yes . .
C20 C21 C22 122.1(2) yes . .
C21 C22 C23 118.61(17) yes . .
C21 C22 C26 120.7(2) yes . .
C23 C22 C26 120.65(17) yes . .
C22 C23 C24 121.77(16) yes . .
C19 C24 C23 117.14(19) yes . .
C19 C24 C27 121.51(16) yes . .
C23 C24 C27 121.34(16) yes . .
C5 C28 C29 119.92(16) yes . .
C5 C28 C37 120.75(16) yes . .
C29 C28 C37 119.2(2) yes . .
C28 C29 C30 121.73(17) yes . .
C29 C30 C31 119.72(17) yes . .
O2 C31 C30 125.15(18) yes . .
O2 C31 C32 113.68(16) yes . .
C30 C31 C32 121.2(2) yes . .
C31 C32 C33 122.39(19) yes . .
C31 C32 C37 118.05(16) yes . .
C33 C32 C37 119.56(16) yes . .
C32 C33 C34 120.8(2) yes . .
C33 C34 C35 119.85(18) yes . .
C34 C35 C36 120.70(18) yes . .
C35 C36 C37 121.1(3) yes . .
C28 C37 C32 119.68(16) yes . .
C28 C37 C36 122.4(2) yes . .
C32 C37 C36 117.91(17) yes . .
O2 C38 C39 116.44(15) yes . .
O2 C38 C43 120.32(17) yes . .
C39 C38 C43 123.00(18) yes . .
C38 C39 C40 117.74(16) yes . .
C38 C39 C44 120.95(19) yes . .
C40 C39 C44 121.29(19) yes . .
C39 C40 C41 121.59(18) yes . .
C40 C41 C42 118.50(17) yes . .
C40 C41 C45 121.20(17) yes . .
C42 C41 C45 120.29(15) yes . .
C41 C42 C43 122.06(15) yes . .
C38 C43 C42 117.02(17) yes . .
C38 C43 C46 122.27(17) yes . .
C42 C43 C46 120.71(15) yes . .
C2 C1 H1 119.403 no . .
C7 C1 H1 119.429 no 2_555 .
C1 C2 H2 119.850 no . .
C3 C2 H2 119.850 no . .
C1 C7 H7 119.722 no 2_555 .
C6 C7 H7 119.727 no . .
C9 C10 H10 119.013 no . .
C11 C10 H10 119.024 no . .
C10 C11 H11 120.312 no . .
C12 C11 H11 120.306 no . .
C13 C14 H14 119.568 no . .
C15 C14 H14 119.562 no . .
C14 C15 H15 120.062 no . .
C16 C15 H15 120.036 no . .
C15 C16 H16 119.584 no . .
C17 C16 H16 119.560 no . .
C16 C17 H17 119.568 no . .
C18 C17 H17 119.572 no . .
C20 C21 H21 118.973 no . .
C22 C21 H21 118.961 no . .
C22 C23 H23 119.117 no . .
C24 C23 H23 119.113 no . .
C20 C25 H25A 109.469 no . .
C20 C25 H25B 109.458 no . .
C20 C25 H25C 109.484 no . .
H25A C25 H25B 109.462 no . .
H25A C25 H25C 109.471 no . .
H25B C25 H25C 109.484 no . .
C22 C26 H26A 109.478 no . .
C22 C26 H26B 109.448 no . .
C22 C26 H26C 109.459 no . .
H26A C26 H26B 109.480 no . .
H26A C26 H26C 109.497 no . .
H26B C26 H26C 109.465 no . .
C24 C27 H27A 109.477 no . .
C24 C27 H27B 109.473 no . .
C24 C27 H27C 109.470 no . .
H27A C27 H27B 109.476 no . .
H27A C27 H27C 109.471 no . .
H27B C27 H27C 109.460 no . .
C28 C29 H29 119.150 no . .
C30 C29 H29 119.123 no . .
C29 C30 H30 120.136 no . .
C31 C30 H30 120.145 no . .
C32 C33 H33 119.580 no . .
C34 C33 H33 119.587 no . .
C33 C34 H34 120.059 no . .
C35 C34 H34 120.091 no . .
C34 C35 H35 119.672 no . .
C36 C35 H35 119.627 no . .
C35 C36 H36 119.433 no . .
C37 C36 H36 119.434 no . .
C39 C40 H40 119.204 no . .
C41 C40 H40 119.209 no . .
C41 C42 H42 118.972 no . .
C43 C42 H42 118.964 no . .
C39 C44 H44A 109.475 no . .
C39 C44 H44B 109.454 no . .
C39 C44 H44C 109.484 no . .
H44A C44 H44B 109.474 no . .
H44A C44 H44C 109.484 no . .
H44B C44 H44C 109.456 no . .
C41 C45 H45A 109.474 no . .
C41 C45 H45B 109.481 no . .
C41 C45 H45C 109.464 no . .
H45A C45 H45B 109.468 no . .
H45A C45 H45C 109.471 no . .
H45B C45 H45C 109.469 no . .
C43 C46 H46A 109.458 no . .
C43 C46 H46B 109.479 no . .
C43 C46 H46C 109.473 no . .
H46A C46 H46B 109.469 no . .
H46A C46 H46C 109.472 no . .
H46B C46 H46C 109.476 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
O1 C12 1.382(2) yes .
O1 C19 1.405(2) yes .
O2 C31 1.379(3) yes .
O2 C38 1.407(3) yes .
C1 C2 1.387(4) yes .
C1 C7 1.384(3) yes 2_555
C2 C3 1.401(3) yes .
C3 C4 1.452(3) yes .
C3 C8 1.422(3) yes .
C4 C5 1.367(3) yes .
C4 C9 1.495(3) yes .
C5 C6 1.446(3) yes .
C5 C28 1.503(3) yes .
C6 C7 1.399(3) yes .
C6 C8 1.420(3) yes 2_555
C8 C8 1.429(2) yes 2_555
C9 C10 1.371(3) yes .
C9 C18 1.424(3) yes .
C10 C11 1.416(3) yes .
C11 C12 1.362(3) yes .
C12 C13 1.422(3) yes .
C13 C14 1.420(3) yes .
C13 C18 1.425(3) yes .
C14 C15 1.366(3) yes .
C15 C16 1.411(3) yes .
C16 C17 1.368(3) yes .
C17 C18 1.427(3) yes .
C19 C20 1.386(3) yes .
C19 C24 1.386(3) yes .
C20 C21 1.397(3) yes .
C20 C25 1.502(3) yes .
C21 C22 1.383(3) yes .
C22 C23 1.386(3) yes .
C22 C26 1.505(3) yes .
C23 C24 1.398(3) yes .
C24 C27 1.496(4) yes .
C28 C29 1.367(3) yes .
C28 C37 1.428(3) yes .
C29 C30 1.412(4) yes .
C30 C31 1.362(3) yes .
C31 C32 1.429(3) yes .
C32 C33 1.411(3) yes .
C32 C37 1.427(3) yes .
C33 C34 1.365(3) yes .
C34 C35 1.411(4) yes .
C35 C36 1.362(3) yes .
C36 C37 1.417(3) yes .
C38 C39 1.389(3) yes .
C38 C43 1.391(3) yes .
C39 C40 1.392(3) yes .
C39 C44 1.510(3) yes .
C40 C41 1.389(3) yes .
C41 C42 1.392(3) yes .
C41 C45 1.508(3) yes .
C42 C43 1.395(3) yes .
C43 C46 1.502(3) yes .
C1 H1 0.950 no .
C2 H2 0.950 no .
C7 H7 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C21 H21 0.950 no .
C23 H23 0.950 no .
C25 H25A 0.980 no .
C25 H25B 0.980 no .
C25 H25C 0.980 no .
C26 H26A 0.980 no .
C26 H26B 0.980 no .
C26 H26C 0.980 no .
C27 H27A 0.980 no .
C27 H27B 0.980 no .
C27 H27C 0.980 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C40 H40 0.950 no .
C42 H42 0.950 no .
C44 H44A 0.980 no .
C44 H44B 0.980 no .
C44 H44C 0.980 no .
C45 H45A 0.980 no .
C45 H45B 0.980 no .
C45 H45C 0.980 no .
C46 H46A 0.980 no .
C46 H46B 0.980 no .
C46 H46C 0.980 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
O1 C14 2.755(2) no .
O1 C25 2.858(3) no .
O1 C27 2.814(3) no .
O2 C33 2.742(3) no .
O2 C44 2.793(3) no .
O2 C46 2.904(3) no .
C1 C8 2.788(3) no .
C2 C6 2.813(3) no 2_555
C2 C9 2.929(3) no .
C2 C10 3.420(3) no .
C3 C6 2.846(3) no .
C3 C7 2.810(4) no 2_555
C3 C10 3.301(3) no .
C3 C18 3.527(3) no .
C4 C8 2.845(3) no 2_555
C4 C17 2.974(3) no .
C4 C29 3.355(3) no .
C4 C36 3.510(3) no .
C4 C37 3.299(3) no .
C5 C8 2.846(3) no .
C5 C10 3.3603(19) no .
C5 C17 3.519(2) no .
C5 C18 3.308(2) no .
C5 C36 2.965(3) no .
C6 C29 3.324(3) no .
C6 C37 3.517(3) no .
C7 C28 2.934(3) no .
C7 C29 3.472(3) no .
C9 C12 2.810(3) no .
C9 C28 2.848(3) no .
C9 C29 3.565(3) no .
C9 C37 3.319(3) no .
C10 C13 2.797(3) no .
C10 C28 3.578(3) no .
C10 C36 3.394(3) no .
C10 C37 3.505(3) no .
C11 C18 2.809(3) no .
C11 C19 2.790(3) no .
C11 C20 3.307(3) no .
C11 C24 3.536(2) no .
C11 C25 3.508(4) no .
C12 C20 3.128(3) no .
C12 C24 3.298(2) no .
C12 C25 3.242(4) no .
C12 C27 3.561(3) no .
C13 C16 2.798(3) no .
C14 C17 2.794(3) no .
C15 C18 2.823(3) no .
C17 C29 3.374(3) no .
C18 C28 3.323(2) no .
C18 C29 3.497(3) no .
C19 C22 2.760(3) no .
C20 C23 2.789(3) no .
C21 C24 2.784(3) no .
C28 C31 2.806(3) no .
C29 C32 2.805(3) no .
C30 C37 2.809(3) no .
C30 C38 2.831(4) no .
C30 C43 3.249(3) no .
C30 C46 3.327(3) no .
C31 C39 3.354(4) no .
C31 C43 3.128(3) no .
C31 C46 3.225(3) no .
C32 C35 2.791(3) no .
C33 C36 2.786(4) no .
C34 C37 2.815(3) no .
C38 C41 2.766(3) no .
C39 C42 2.783(3) no .
C40 C43 2.796(3) no .
O2 C26 3.359(3) no 6_555
C16 C35 3.505(3) no 1_565
C21 C46 3.515(4) no 6_545
C22 C43 3.495(3) no 6_545
C26 O2 3.359(3) no 6_545
C26 C38 3.575(3) no 6_545
C26 C45 3.580(3) no 6_535
C35 C16 3.505(3) no 1_545
C38 C26 3.575(3) no 6_555
C43 C22 3.495(3) no 6_555
C45 C26 3.580(3) no 6_565
C46 C21 3.515(4) no 6_555
O1 H11 2.6361 no .
O1 H14 2.4339 no .
O1 H25B 2.6911 no .
O1 H25C 2.9442 no .
O1 H27A 2.7207 no .
O1 H27B 2.8147 no .
O2 H30 2.6518 no .
O2 H33 2.4206 no .
O2 H44B 2.7000 no .
O2 H44C 2.7855 no .
O2 H46A 3.1937 no .
O2 H46C 2.5857 no .
C2 H7 3.2658 no 2_555
C2 H10 3.3599 no .
C3 H1 3.2719 no .
C3 H10 3.2144 no .
C3 H17 3.2579 no .
C4 H2 2.6687 no .
C4 H10 2.6146 no .
C4 H17 2.6431 no .
C4 H29 3.4352 no .
C4 H36 3.0736 no .
C5 H7 2.6614 no .
C5 H10 3.4325 no .
C5 H17 3.0817 no .
C5 H29 2.6262 no .
C5 H36 2.6274 no .
C6 H1 3.2696 no 2_555
C6 H29 3.2461 no .
C6 H36 3.2142 no .
C7 H2 3.2661 no 2_555
C7 H29 3.4329 no .
C8 H2 3.2919 no .
C8 H7 3.2875 no 2_555
C9 H2 2.5794 no .
C9 H11 3.2873 no .
C9 H17 2.6799 no .
C9 H36 3.4653 no .
C10 H2 2.9244 no .
C10 H36 3.2644 no .
C11 H25C 2.9148 no .
C11 H27A 3.3395 no .
C12 H10 3.2473 no .
C12 H14 2.6725 no .
C12 H25B 3.2173 no .
C12 H25C 2.8822 no .
C12 H27A 3.0878 no .
C13 H11 3.2850 no .
C13 H15 3.2815 no .
C13 H17 3.3043 no .
C13 H46A 3.5073 no .
C14 H16 3.2556 no .
C14 H46A 3.0750 no .
C14 H46B 3.5834 no .
C15 H17 3.2719 no .
C15 H46A 3.1076 no .
C16 H14 3.2621 no .
C16 H46A 3.5435 no .
C17 H15 3.2686 no .
C17 H29 3.1339 no .
C18 H2 3.2627 no .
C18 H10 3.2644 no .
C18 H14 3.3132 no .
C18 H16 3.2866 no .
C19 H11 2.4969 no .
C19 H21 3.2320 no .
C19 H23 3.2357 no .
C19 H25A 3.3057 no .
C19 H25B 2.7209 no .
C19 H25C 2.8268 no .
C19 H27A 2.7300 no .
C19 H27B 2.8025 no .
C19 H27C 3.3032 no .
C20 H11 2.9222 no .
C21 H23 3.2376 no .
C21 H25A 2.5759 no .
C21 H25B 3.1930 no .
C21 H25C 3.0990 no .
C21 H26A 2.7224 no .
C21 H26B 2.7975 no .
C21 H26C 3.3008 no .
C23 H21 3.2372 no .
C23 H26A 3.1616 no .
C23 H26B 3.1030 no .
C23 H26C 2.5539 no .
C23 H27A 3.1749 no .
C23 H27B 3.1093 no .
C23 H27C 2.5661 no .
C24 H11 3.0593 no .
C25 H11 3.4223 no .
C25 H21 2.6783 no .
C25 H46C 3.2831 no .
C26 H21 2.6532 no .
C26 H23 2.6561 no .
C27 H23 2.6755 no .
C28 H7 2.5822 no .
C28 H17 3.4567 no .
C28 H30 3.2767 no .
C28 H36 2.6756 no .
C29 H7 2.9969 no .
C29 H17 3.2395 no .
C30 H46A 2.8496 no .
C30 H46C 3.4024 no .
C31 H29 3.2481 no .
C31 H33 2.6729 no .
C31 H44B 3.2088 no .
C31 H46A 3.0983 no .
C31 H46C 2.9498 no .
C32 H25C 3.3056 no .
C32 H30 3.2891 no .
C32 H34 3.2727 no .
C32 H36 3.2968 no .
C33 H25A 3.5823 no .
C33 H25C 3.0706 no .
C33 H35 3.2551 no .
C34 H25C 3.3999 no .
C34 H36 3.2660 no .
C35 H33 3.2612 no .
C36 H10 3.1485 no .
C36 H34 3.2632 no .
C37 H7 3.2214 no .
C37 H29 3.2695 no .
C37 H33 3.3091 no .
C37 H35 3.2760 no .
C38 H30 2.5448 no .
C38 H40 3.2400 no .
C38 H42 3.2355 no .
C38 H44A 3.3132 no .
C38 H44B 2.7472 no .
C38 H44C 2.7964 no .
C38 H46A 2.9425 no .
C38 H46B 3.2886 no .
C38 H46C 2.6581 no .
C39 H30 3.2995 no .
C40 H42 3.2454 no .
C40 H44A 2.5755 no .
C40 H44B 3.1791 no .
C40 H44C 3.1178 no .
C40 H45A 2.5894 no .
C40 H45B 3.2292 no .
C40 H45C 3.0392 no .
C42 H40 3.2477 no .
C42 H45A 3.2935 no .
C42 H45B 2.6618 no .
C42 H45C 2.8757 no .
C42 H46A 2.9876 no .
C42 H46B 2.5971 no .
C42 H46C 3.2512 no .
C43 H30 2.8074 no .
C44 H40 2.6799 no .
C45 H40 2.6741 no .
C45 H42 2.6552 no .
C46 H25B 3.4188 no .
C46 H30 3.1446 no .
C46 H42 2.6618 no .
H1 H2 2.3267 no .
H1 H7 2.3213 no 2_555
H2 H10 3.0191 no .
H7 H29 3.1175 no .
H7 H36 3.5780 no .
H10 H11 2.3563 no .
H10 H36 2.8298 no .
H11 H25C 2.9342 no .
H11 H27A 3.1665 no .
H14 H15 2.3104 no .
H14 H46A 3.3119 no .
H14 H46B 3.3788 no .
H14 H46C 3.5955 no .
H15 H16 2.3556 no .
H15 H46A 3.3744 no .
H16 H17 2.3052 no .
H17 H29 2.8077 no .
H21 H25A 2.3676 no .
H21 H25B 3.4136 no .
H21 H25C 3.2548 no .
H21 H26A 2.6399 no .
H21 H26B 2.7566 no .
H21 H26C 3.5816 no .
H23 H26A 3.3647 no .
H23 H26B 3.2671 no .
H23 H26C 2.3336 no .
H23 H27A 3.3882 no .
H23 H27B 3.2799 no .
H23 H27C 2.3570 no .
H25A H33 3.3384 no .
H25B H46C 2.5006 no .
H25C H33 3.2368 no .
H25C H46C 3.2898 no .
H29 H30 2.3512 no .
H30 H46A 2.6723 no .
H30 H46C 3.4750 no .
H33 H34 2.3096 no .
H34 H35 2.3581 no .
H35 H36 2.2989 no .
H40 H44A 2.3630 no .
H40 H44B 3.3798 no .
H40 H44C 3.2991 no .
H40 H45A 2.3896 no .
H40 H45B 3.4646 no .
H40 H45C 3.1729 no .
H42 H45A 3.5591 no .
H42 H45B 2.5155 no .
H42 H45C 2.9017 no .
H42 H46A 3.0809 no .
H42 H46B 2.4089 no .
H42 H46C 3.4988 no .
O2 H26A 2.6631 no 6_555
O2 H26C 3.2909 no 6_555
C1 H44B 3.3806 no 4_555
C2 H44B 3.5004 no 4_555
C2 H44C 3.3122 no 4_555
C2 H45C 3.4002 no 4_565
C9 H45A 3.3701 no 4_565
C10 H16 3.2281 no 1_545
C10 H44C 3.4191 no 4_555
C10 H45A 3.5042 no 4_565
C11 H15 3.4216 no 1_545
C11 H16 3.4560 no 1_545
C11 H45A 3.4046 no 4_565
C12 H45A 3.1458 no 4_565
C13 H45A 2.8863 no 4_565
C14 H26B 3.4460 no 1_565
C14 H27B 3.5288 no 7_556
C14 H27C 2.9888 no 7_556
C14 H45A 3.4786 no 4_565
C15 H11 3.2729 no 1_565
C15 H27C 3.2054 no 7_556
C16 H10 3.4326 no 1_565
C16 H11 3.4952 no 1_565
C16 H35 2.9733 no 1_565
C16 H40 3.0975 no 4_565
C16 H44A 3.5604 no 4_565
C17 H35 3.3229 no 1_565
C17 H40 2.9536 no 4_565
C18 H40 3.3628 no 4_565
C18 H45A 2.9942 no 4_565
C20 H15 3.1744 no 1_545
C20 H46B 3.3314 no 6_545
C21 H15 2.9989 no 1_545
C21 H25B 3.5755 no 6_545
C21 H46B 3.1923 no 6_545
C21 H46C 3.2199 no 6_545
C22 H14 3.5910 no 1_545
C22 H15 3.3772 no 1_545
C22 H27C 3.2712 no 7_546
C22 H46C 3.4588 no 6_545
C23 H23 3.4679 no 7_546
C23 H27A 3.4661 no 7_546
C23 H27C 3.1125 no 7_546
C24 H23 3.4025 no 7_546
C25 H21 3.5570 no 6_555
C25 H26A 3.1683 no 6_555
C26 H14 3.3951 no 1_545
C26 H25A 3.3789 no 6_545
C26 H27A 3.1830 no 7_546
C26 H27C 3.4126 no 7_546
C26 H33 3.5334 no 6_545
C26 H45B 2.9975 no 6_535
C26 H45C 3.2492 no 6_535
C26 H46C 3.5282 no 6_545
C27 H14 3.3415 no 7_556
C27 H23 3.2627 no 7_546
C27 H26B 3.4739 no 7_546
C27 H26C 3.4378 no 7_546
C27 H27B 3.2905 no 7_556
C27 H45B 3.2527 no 6_545
C29 H35 3.2405 no 1_565
C30 H34 3.4564 no 1_565
C30 H35 3.4009 no 1_565
C33 H1 3.1830 no 4_554
C33 H26A 3.5696 no 6_555
C33 H45C 3.5248 no 1_545
C34 H1 3.5245 no 4_554
C34 H30 3.2666 no 1_545
C34 H42 3.5387 no 1_545
C34 H46A 3.5252 no 1_545
C35 H16 2.9975 no 1_545
C35 H29 3.4850 no 1_545
C35 H30 3.4331 no 1_545
C36 H16 3.3107 no 1_545
C38 H26A 3.1331 no 6_555
C38 H26C 3.4723 no 6_555
C39 H23 3.5882 no 6_555
C40 H23 3.5923 no 6_555
C41 H27B 3.3224 no 6_555
C41 H34 3.4139 no 1_565
C42 H33 3.5355 no 1_565
C42 H34 2.7827 no 1_565
C43 H26A 3.4640 no 6_555
C43 H34 2.9123 no 1_565
C44 H2 3.5214 no 4_554
C44 H10 3.3615 no 4_554
C45 H2 3.0504 no 4_564
C45 H26B 3.4328 no 6_565
C45 H26C 2.9944 no 6_565
C45 H27A 3.4080 no 4_564
C45 H27B 2.9148 no 6_555
C45 H33 3.4456 no 1_565
C46 H21 3.5054 no 6_555
C46 H26A 3.5029 no 6_555
C46 H34 3.2699 no 1_565
H1 C33 3.1830 no 4_555
H1 C34 3.5245 no 4_555
H1 H33 3.1189 no 4_555
H1 H44B 3.2426 no 4_555
H1 H44C 3.5460 no 4_555
H1 H45C 3.4392 no 4_565
H2 C44 3.5214 no 4_555
H2 C45 3.0504 no 4_565
H2 H40 3.2972 no 4_565
H2 H44B 3.4695 no 4_555
H2 H44C 2.8654 no 4_555
H2 H45A 2.7886 no 4_565
H2 H45C 2.5478 no 4_565
H10 C16 3.4326 no 1_545
H10 C44 3.3615 no 4_555
H10 H16 2.5446 no 1_545
H10 H44A 2.8414 no 4_555
H10 H44C 2.9898 no 4_555
H11 C15 3.2729 no 1_545
H11 C16 3.4952 no 1_545
H11 H15 2.5838 no 1_545
H11 H16 3.0211 no 1_545
H11 H23 3.5170 no 7_546
H14 C22 3.5910 no 1_565
H14 C26 3.3951 no 1_565
H14 C27 3.3415 no 7_556
H14 H26B 2.5414 no 1_565
H14 H27A 3.5026 no 7_556
H14 H27B 3.3063 no 7_556
H14 H27C 2.7199 no 7_556
H15 C11 3.4216 no 1_565
H15 C20 3.1744 no 1_565
H15 C21 2.9989 no 1_565
H15 C22 3.3772 no 1_565
H15 H11 2.5838 no 1_565
H15 H21 3.1867 no 1_565
H15 H25C 3.4577 no 1_565
H15 H27C 3.1038 no 7_556
H16 C10 3.2281 no 1_565
H16 C11 3.4560 no 1_565
H16 C35 2.9975 no 1_565
H16 C36 3.3107 no 1_565
H16 H10 2.5446 no 1_565
H16 H11 3.0211 no 1_565
H16 H35 2.6180 no 1_565
H16 H36 3.1879 no 1_565
H16 H40 3.3639 no 4_565
H16 H44A 3.1491 no 4_565
H17 H35 3.2359 no 1_565
H17 H40 3.1558 no 4_565
H21 C25 3.5570 no 6_545
H21 C46 3.5054 no 6_545
H21 H15 3.1867 no 1_545
H21 H25A 3.4866 no 6_545
H21 H25B 2.7911 no 6_545
H21 H46B 3.0813 no 1_545
H21 H46B 3.2131 no 6_545
H21 H46C 3.0182 no 6_545
H23 C23 3.4679 no 7_546
H23 C24 3.4025 no 7_546
H23 C27 3.2627 no 7_546
H23 C39 3.5882 no 6_545
H23 C40 3.5923 no 6_545
H23 H11 3.5170 no 7_546
H23 H23 3.3417 no 7_546
H23 H27A 2.9753 no 7_546
H23 H27C 2.9926 no 7_546
H25A C26 3.3789 no 6_555
H25A H21 3.4866 no 6_555
H25A H26A 2.7350 no 6_555
H25A H26B 3.1403 no 6_555
H25A H42 3.1977 no 1_545
H25A H46B 3.4299 no 6_545
H25B C21 3.5755 no 6_555
H25B H21 2.7911 no 6_555
H25B H26A 2.8495 no 6_555
H25B H46B 3.4597 no 6_545
H25C H15 3.4577 no 1_545
H25C H26A 3.4535 no 6_555
H26A O2 2.6631 no 6_545
H26A C25 3.1683 no 6_545
H26A C33 3.5696 no 6_545
H26A C38 3.1331 no 6_545
H26A C43 3.4640 no 6_545
H26A C46 3.5029 no 6_545
H26A H25A 2.7350 no 6_545
H26A H25B 2.8495 no 6_545
H26A H25C 3.4535 no 6_545
H26A H33 2.8308 no 6_545
H26A H45B 3.3705 no 6_535
H26A H45C 3.3008 no 6_535
H26A H46C 2.7791 no 6_545
H26B C14 3.4460 no 1_545
H26B C27 3.4739 no 7_546
H26B C45 3.4328 no 6_535
H26B H14 2.5414 no 1_545
H26B H25A 3.1403 no 6_545
H26B H27A 2.9794 no 7_546
H26B H27C 3.0984 no 7_546
H26B H42 3.5311 no 6_535
H26B H45B 2.6587 no 6_535
H26B H45C 3.3546 no 6_535
H26C O2 3.2909 no 6_545
H26C C27 3.4378 no 7_546
H26C C38 3.4723 no 6_545
H26C C45 2.9944 no 6_535
H26C H27A 2.6913 no 7_546
H26C H27C 3.3272 no 7_546
H26C H33 3.4434 no 6_545
H26C H44C 3.0479 no 6_545
H26C H45A 3.4552 no 6_535
H26C H45B 2.5519 no 6_535
H26C H45C 2.6085 no 6_535
H27A C23 3.4661 no 7_546
H27A C26 3.1830 no 7_546
H27A C45 3.4080 no 4_565
H27A H14 3.5026 no 7_556
H27A H23 2.9753 no 7_546
H27A H26B 2.9794 no 7_546
H27A H26C 2.6913 no 7_546
H27A H27B 2.9278 no 7_556
H27A H45A 3.2895 no 4_565
H27A H45B 2.7525 no 4_565
H27B C14 3.5288 no 7_556
H27B C27 3.2905 no 7_556
H27B C41 3.3224 no 6_545
H27B C45 2.9148 no 6_545
H27B H14 3.3063 no 7_556
H27B H27A 2.9278 no 7_556
H27B H27B 2.7660 no 7_556
H27B H45A 2.8366 no 6_545
H27B H45B 2.3584 no 6_545
H27C C14 2.9888 no 7_556
H27C C15 3.2054 no 7_556
H27C C22 3.2712 no 7_546
H27C C23 3.1125 no 7_546
H27C C26 3.4126 no 7_546
H27C H14 2.7199 no 7_556
H27C H15 3.1038 no 7_556
H27C H23 2.9926 no 7_546
H27C H26B 3.0984 no 7_546
H27C H26C 3.3272 no 7_546
H29 C35 3.4850 no 1_565
H29 H35 2.5950 no 1_565
H30 C34 3.2666 no 1_565
H30 C35 3.4331 no 1_565
H30 H34 2.6027 no 1_565
H30 H35 2.9339 no 1_565
H33 C26 3.5334 no 6_555
H33 C42 3.5355 no 1_545
H33 C45 3.4456 no 1_545
H33 H1 3.1189 no 4_554
H33 H26A 2.8308 no 6_555
H33 H26C 3.4434 no 6_555
H33 H42 3.2311 no 1_545
H33 H45C 2.6673 no 1_545
H34 C30 3.4564 no 1_545
H34 C41 3.4139 no 1_545
H34 C42 2.7827 no 1_545
H34 C43 2.9123 no 1_545
H34 C46 3.2699 no 1_545
H34 H30 2.6027 no 1_545
H34 H42 2.8464 no 1_545
H34 H46A 2.8009 no 1_545
H34 H46B 3.5869 no 1_545
H35 C16 2.9733 no 1_545
H35 C17 3.3229 no 1_545
H35 C29 3.2405 no 1_545
H35 C30 3.4009 no 1_545
H35 H16 2.6180 no 1_545
H35 H17 3.2359 no 1_545
H35 H29 2.5950 no 1_545
H35 H30 2.9339 no 1_545
H35 H46A 3.5919 no 1_545
H36 H16 3.1879 no 1_545
H40 C16 3.0975 no 4_564
H40 C17 2.9536 no 4_564
H40 C18 3.3628 no 4_564
H40 H2 3.2972 no 4_564
H40 H16 3.3639 no 4_564
H40 H17 3.1558 no 4_564
H42 C34 3.5387 no 1_565
H42 H25A 3.1977 no 1_565
H42 H26B 3.5311 no 6_565
H42 H33 3.2311 no 1_565
H42 H34 2.8464 no 1_565
H44A C16 3.5604 no 4_564
H44A H10 2.8414 no 4_554
H44A H16 3.1491 no 4_564
H44B C1 3.3806 no 4_554
H44B C2 3.5004 no 4_554
H44B H1 3.2426 no 4_554
H44B H2 3.4695 no 4_554
H44C C2 3.3122 no 4_554
H44C C10 3.4191 no 4_554
H44C H1 3.5460 no 4_554
H44C H2 2.8654 no 4_554
H44C H10 2.9898 no 4_554
H44C H26C 3.0479 no 6_555
H44C H45C 3.0913 no 1_545
H45A C9 3.3701 no 4_564
H45A C10 3.5042 no 4_564
H45A C11 3.4046 no 4_564
H45A C12 3.1458 no 4_564
H45A C13 2.8863 no 4_564
H45A C14 3.4786 no 4_564
H45A C18 2.9942 no 4_564
H45A H2 2.7886 no 4_564
H45A H26C 3.4552 no 6_565
H45A H27A 3.2895 no 4_564
H45A H27B 2.8366 no 6_555
H45B C26 2.9975 no 6_565
H45B C27 3.2527 no 6_555
H45B H26A 3.3705 no 6_565
H45B H26B 2.6587 no 6_565
H45B H26C 2.5519 no 6_565
H45B H27A 2.7525 no 4_564
H45B H27B 2.3584 no 6_555
H45C C2 3.4002 no 4_564
H45C C26 3.2492 no 6_565
H45C C33 3.5248 no 1_565
H45C H1 3.4392 no 4_564
H45C H2 2.5478 no 4_564
H45C H26A 3.3008 no 6_565
H45C H26B 3.3546 no 6_565
H45C H26C 2.6085 no 6_565
H45C H33 2.6673 no 1_565
H45C H44C 3.0913 no 1_565
H46A C34 3.5252 no 1_565
H46A H34 2.8009 no 1_565
H46A H35 3.5919 no 1_565
H46B C20 3.3314 no 6_555
H46B C21 3.1923 no 6_555
H46B H21 3.0813 no 1_565
H46B H21 3.2131 no 6_555
H46B H25A 3.4299 no 6_555
H46B H25B 3.4597 no 6_555
H46B H34 3.5869 no 1_565
H46C C21 3.2199 no 6_555
H46C C22 3.4588 no 6_555
H46C C26 3.5282 no 6_555
H46C H21 3.0182 no 6_555
H46C H26A 2.7791 no 6_555
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C12 O1 C19 C20 80.0(2) no . . .
C12 O1 C19 C24 -103.85(16) no . . .
C19 O1 C12 C11 8.2(3) no . . .
C19 O1 C12 C13 -172.96(14) no . . .
C31 O2 C38 C39 -110.45(19) no . . .
C31 O2 C38 C43 75.0(2) no . . .
C38 O2 C31 C30 1.8(2) no . . .
C38 O2 C31 C32 -179.26(11) no . . .
C2 C1 C7 C6 0.1(3) no . 2_555 2_555
C7 C1 C2 C3 -1.4(3) no 2_555 . .
C1 C2 C3 C4 -179.28(16) no . . .
C1 C2 C3 C8 1.0(3) no . . .
C2 C3 C4 C5 179.25(14) no . . .
C2 C3 C4 C9 1.4(3) no . . .
C2 C3 C8 C6 0.7(3) no . . 2_555
C2 C3 C8 C8 -179.04(14) no . . 2_555
C4 C3 C8 C6 -179.08(13) no . . 2_555
C4 C3 C8 C8 1.2(3) no . . 2_555
C8 C3 C4 C5 -1.0(3) no . . .
C8 C3 C4 C9 -178.88(12) no . . .
C3 C4 C5 C6 -0.5(3) no . . .
C3 C4 C5 C28 178.16(12) no . . .
C3 C4 C9 C10 81.2(2) no . . .
C3 C4 C9 C18 -101.57(19) no . . .
C5 C4 C9 C10 -96.7(2) no . . .
C5 C4 C9 C18 80.5(2) no . . .
C9 C4 C5 C6 177.37(12) no . . .
C9 C4 C5 C28 -4.0(2) no . . .
C4 C5 C6 C7 -177.53(13) no . . .
C4 C5 C6 C8 1.8(3) no . . 2_555
C4 C5 C28 C29 -95.83(16) no . . .
C4 C5 C28 C37 80.73(17) no . . .
C6 C5 C28 C29 82.86(17) no . . .
C6 C5 C28 C37 -100.59(16) no . . .
C28 C5 C6 C7 3.8(3) no . . .
C28 C5 C6 C8 -176.87(12) no . . 2_555
C5 C6 C7 C1 -179.09(14) no . . 2_555
C5 C6 C8 C3 178.71(13) no . 2_555 2_555
C5 C6 C8 C8 -1.6(3) no . 2_555 .
C7 C6 C8 C3 -1.9(3) no . 2_555 2_555
C7 C6 C8 C8 177.78(14) no . 2_555 .
C8 C6 C7 C1 1.6(3) no 2_555 . 2_555
C3 C8 C8 C3 179.80(13) no . 2_555 2_555
C3 C8 C8 C6 0.1(2) no . 2_555 .
C6 C8 C8 C3 0.1(2) no 2_555 2_555 2_555
C6 C8 C8 C6 -179.64(13) no 2_555 2_555 .
C4 C9 C10 C11 173.13(16) no . . .
C4 C9 C18 C13 -172.17(16) no . . .
C4 C9 C18 C17 8.8(3) no . . .
C10 C9 C18 C13 5.1(3) no . . .
C10 C9 C18 C17 -173.92(16) no . . .
C18 C9 C10 C11 -4.2(3) no . . .
C9 C10 C11 C12 -0.8(3) no . . .
C10 C11 C12 O1 -176.28(17) no . . .
C10 C11 C12 C13 5.0(3) no . . .
O1 C12 C13 C14 -3.1(3) no . . .
O1 C12 C13 C18 177.18(14) no . . .
C11 C12 C13 C14 175.76(16) no . . .
C11 C12 C13 C18 -4.0(3) no . . .
C12 C13 C14 C15 -177.54(16) no . . .
C12 C13 C18 C9 -1.1(3) no . . .
C12 C13 C18 C17 177.91(15) no . . .
C14 C13 C18 C9 179.13(15) no . . .
C14 C13 C18 C17 -1.8(3) no . . .
C18 C13 C14 C15 2.2(3) no . . .
C13 C14 C15 C16 -0.8(3) no . . .
C14 C15 C16 C17 -1.0(3) no . . .
C15 C16 C17 C18 1.3(3) no . . .
C16 C17 C18 C9 179.14(17) no . . .
C16 C17 C18 C13 0.1(3) no . . .
O1 C19 C20 C21 176.59(14) no . . .
O1 C19 C20 C25 -3.4(3) no . . .
O1 C19 C24 C23 -175.72(14) no . . .
O1 C19 C24 C27 4.2(3) no . . .
C20 C19 C24 C23 0.2(3) no . . .
C20 C19 C24 C27 -179.90(16) no . . .
C24 C19 C20 C21 0.7(3) no . . .
C24 C19 C20 C25 -179.26(16) no . . .
C19 C20 C21 C22 -1.3(3) no . . .
C25 C20 C21 C22 178.72(18) no . . .
C20 C21 C22 C23 0.8(4) no . . .
C20 C21 C22 C26 -178.42(17) no . . .
C21 C22 C23 C24 0.2(3) no . . .
C26 C22 C23 C24 179.43(17) no . . .
C22 C23 C24 C19 -0.7(3) no . . .
C22 C23 C24 C27 179.45(17) no . . .
C5 C28 C29 C30 172.09(11) no . . .
C5 C28 C37 C32 -171.91(11) no . . .
C5 C28 C37 C36 9.51(19) no . . .
C29 C28 C37 C32 4.66(19) no . . .
C29 C28 C37 C36 -173.92(12) no . . .
C37 C28 C29 C30 -4.5(2) no . . .
C28 C29 C30 C31 -0.8(3) no . . .
C29 C30 C31 O2 -175.13(12) no . . .
C29 C30 C31 C32 6.0(2) no . . .
O2 C31 C32 C33 -4.87(18) no . . .
O2 C31 C32 C37 175.34(11) no . . .
C30 C31 C32 C33 174.08(13) no . . .
C30 C31 C32 C37 -5.7(2) no . . .
C31 C32 C33 C34 -178.71(12) no . . .
C31 C32 C37 C28 0.30(18) no . . .
C31 C32 C37 C36 178.95(11) no . . .
C33 C32 C37 C28 -179.49(11) no . . .
C33 C32 C37 C36 -0.85(19) no . . .
C37 C32 C33 C34 1.08(19) no . . .
C32 C33 C34 C35 -0.7(2) no . . .
C33 C34 C35 C36 0.1(3) no . . .
C34 C35 C36 C37 0.2(3) no . . .
C35 C36 C37 C28 178.85(13) no . . .
C35 C36 C37 C32 0.2(2) no . . .
O2 C38 C39 C40 -177.29(17) no . . .
O2 C38 C39 C44 1.0(3) no . . .
O2 C38 C43 C42 176.56(17) no . . .
O2 C38 C43 C46 -3.8(3) no . . .
C39 C38 C43 C42 2.4(3) no . . .
C39 C38 C43 C46 -177.94(18) no . . .
C43 C38 C39 C40 -2.9(3) no . . .
C43 C38 C39 C44 175.44(17) no . . .
C38 C39 C40 C41 0.9(4) no . . .
C44 C39 C40 C41 -177.47(19) no . . .
C39 C40 C41 C42 1.5(3) no . . .
C39 C40 C41 C45 -178.17(18) no . . .
C40 C41 C42 C43 -2.1(3) no . . .
C45 C41 C42 C43 177.63(16) no . . .
C41 C42 C43 C38 0.2(3) no . . .
C41 C42 C43 C46 -179.50(16) no . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.020 0.003 681 117 ' '
2 0.500 0.013 0.063 681 117 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102144775
