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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/56/7115620.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_7115620
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         'C144 H122 O8'
_chemical_formula_sum            'C144 H122 O8'
_chemical_formula_weight         1980.42
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3697(12)
_cell_length_b                   23.8656(14)
_cell_length_c                   59.021(4)
_cell_measurement_reflns_used    23052
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      3.04
_cell_volume                     31509(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            89710
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8400
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.2317
_refine_ls_R_factor_gt           0.1258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3171
_refine_ls_wR_factor_ref         0.3914
_reflns_number_gt                2683
_reflns_number_total             5795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03645j2.cif
_cod_data_source_block           30805am
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7115620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6250 0.1250 0.06651(11) 0.096(2) Uani 1 2 d SU . .
H1 H 0.6250 0.1250 0.0504 0.115 Uiso 1 2 calc SR . .
C2 C 0.6788(2) 0.1264(2) 0.07709(8) 0.0926(15) Uani 1 1 d U . .
C3 C 0.6800(2) 0.1249(2) 0.10091(8) 0.0958(16) Uani 1 1 d U . .
C4 C 0.7340(2) 0.1253(2) 0.11368(8) 0.0971(17) Uani 1 1 d U . .
H2 H 0.7711 0.1260 0.1059 0.117 Uiso 1 1 calc R . .
C5 C 0.6250 0.1250 0.11303(11) 0.093(2) Uani 1 2 d SU . .
C6 C 0.7371(2) 0.1279(3) 0.06429(7) 0.0864(14) Uani 1 1 d U . .
C7 C 0.7653(3) 0.1797(3) 0.06131(8) 0.0994(16) Uani 1 1 d U . .
C8 C 0.7429(3) 0.2310(3) 0.06961(10) 0.1195(19) Uani 1 1 d U . .
H3 H 0.7067 0.2314 0.0780 0.143 Uiso 1 1 calc R . .
C9 C 0.7714(3) 0.2785(3) 0.06585(12) 0.137(2) Uani 1 1 d U . .
H4 H 0.7547 0.3123 0.0715 0.164 Uiso 1 1 calc R . .
C10 C 0.8257(3) 0.2809(3) 0.05378(12) 0.138(2) Uani 1 1 d U . .
H5 H 0.8448 0.3158 0.0513 0.165 Uiso 1 1 calc R . .
C11 C 0.8505(3) 0.2328(3) 0.04575(11) 0.1164(18) Uani 1 1 d U . .
C12 C 0.8205(3) 0.1815(3) 0.04892(9) 0.0979(16) Uani 1 1 d U . .
C13 C 0.8447(2) 0.1303(2) 0.04094(8) 0.0859(14) Uani 1 1 d U . .
H6 H 0.8815 0.1312 0.0329 0.103 Uiso 1 1 calc R . .
C14 C 0.8176(2) 0.0799(3) 0.04422(8) 0.0866(14) Uani 1 1 d U . .
C15 C 0.8425(2) 0.0297(3) 0.03615(9) 0.0926(15) Uani 1 1 d U A .
C16 C 0.8150(2) -0.0197(3) 0.03996(11) 0.1116(18) Uani 1 1 d U . .
H7 H 0.8327 -0.0533 0.0345 0.134 Uiso 1 1 calc R . .
C17 C 0.7605(2) -0.0223(3) 0.05188(11) 0.1171(19) Uani 1 1 d U . .
H8 H 0.7419 -0.0575 0.0545 0.140 Uiso 1 1 calc R . .
C18 C 0.7349(2) 0.0247(3) 0.05957(10) 0.1045(17) Uani 1 1 d U . .
H9 H 0.6978 0.0221 0.0673 0.125 Uiso 1 1 calc R . .
C19 C 0.7615(2) 0.0792(3) 0.05653(8) 0.0876(14) Uani 1 1 d U . .
O1 O 0.9022(2) 0.22980(18) 0.03377(7) 0.1239(14) Uani 1 1 d U . .
C20 C 0.9332(4) 0.2780(4) 0.03000(16) 0.138(2) Uani 1 1 d U . .
C21 C 0.9730(4) 0.2950(4) 0.04559(17) 0.156(3) Uani 1 1 d U . .
C22 C 1.0104(4) 0.3428(4) 0.04071(16) 0.168(3) Uani 1 1 d U . .
H10 H 1.0393 0.3551 0.0514 0.202 Uiso 1 1 calc R . .
C23 C 1.0034(5) 0.3708(4) 0.01992(17) 0.154(3) Uani 1 1 d U . .
C24 C 0.9638(4) 0.3506(3) 0.00507(15) 0.143(2) Uani 1 1 d U . .
H11 H 0.9601 0.3691 -0.0091 0.172 Uiso 1 1 calc R . .
C25 C 0.9289(4) 0.3058(3) 0.00893(15) 0.132(2) Uani 1 1 d U . .
C26 C 0.9807(4) 0.2646(4) 0.06747(15) 0.186(3) Uani 1 1 d U . .
H12 H 0.9475 0.2739 0.0776 0.279 Uiso 1 1 calc R . .
H13 H 1.0185 0.2757 0.0745 0.279 Uiso 1 1 calc R . .
H14 H 0.9810 0.2241 0.0646 0.279 Uiso 1 1 calc R . .
C27 C 1.0405(4) 0.4213(4) 0.01455(15) 0.179(3) Uani 1 1 d U . .
H15 H 1.0221 0.4546 0.0213 0.269 Uiso 1 1 calc R . .
H16 H 1.0428 0.4260 -0.0019 0.269 Uiso 1 1 calc R . .
H17 H 1.0808 0.4163 0.0207 0.269 Uiso 1 1 calc R . .
C28 C 0.8868(3) 0.2850(4) -0.00759(16) 0.156(3) Uani 1 1 d U . .
H18 H 0.8460 0.2923 -0.0024 0.234 Uiso 1 1 calc R . .
H19 H 0.8924 0.2445 -0.0095 0.234 Uiso 1 1 calc R . .
H20 H 0.8934 0.3039 -0.0221 0.234 Uiso 1 1 calc R . .
O2 O 0.89606(14) 0.03526(16) 0.02545(7) 0.1055(12) Uani 1 1 d U . .
C29 C 0.9225(4) -0.0101(3) 0.01880(16) 0.105(2) Uani 0.628(6) 1 d PGU A 1
C30 C 0.9117(3) -0.0336(3) -0.00237(14) 0.107(2) Uani 0.628(6) 1 d PGU A 1
C31 C 0.9422(3) -0.0816(3) -0.00901(13) 0.117(3) Uani 0.628(6) 1 d PGU A 1
H21 H 0.9349 -0.0976 -0.0235 0.141 Uiso 0.628(6) 1 calc PR A 1
C32 C 0.9834(3) -0.1062(3) 0.00553(17) 0.123(3) Uani 0.628(6) 1 d PGU A 1
C33 C 0.9942(3) -0.0828(3) 0.02671(15) 0.119(3) Uani 0.628(6) 1 d PGU A 1
H22 H 1.0224 -0.0996 0.0366 0.143 Uiso 0.628(6) 1 calc PR A 1
C34 C 0.9637(4) -0.0348(3) 0.03334(13) 0.109(3) Uani 0.628(6) 1 d PGU A 1
C35 C 0.8675(6) -0.0030(6) -0.0183(3) 0.119(4) Uani 0.628(6) 1 d PU A 1
H25 H 0.8829 0.0345 -0.0218 0.179 Uiso 0.628(6) 1 calc PR A 1
H26 H 0.8286 0.0004 -0.0108 0.179 Uiso 0.628(6) 1 calc PR A 1
H27 H 0.8630 -0.0244 -0.0323 0.179 Uiso 0.628(6) 1 calc PR A 1
C36 C 1.0183(5) -0.1582(5) -0.0010(3) 0.161(5) Uani 0.628(6) 1 d PU A 1
H28 H 1.0521 -0.1630 0.0094 0.242 Uiso 0.628(6) 1 calc PR A 1
H29 H 1.0331 -0.1543 -0.0165 0.242 Uiso 0.628(6) 1 calc PR A 1
H30 H 0.9921 -0.1911 0.0000 0.242 Uiso 0.628(6) 1 calc PR A 1
C37 C 0.9751(6) -0.0104(6) 0.0557(2) 0.137(4) Uani 0.628(6) 1 d PU A 1
H31 H 0.9692 -0.0390 0.0674 0.205 Uiso 0.628(6) 1 calc PR A 1
H32 H 0.9474 0.0208 0.0584 0.205 Uiso 0.628(6) 1 calc PR A 1
H33 H 1.0163 0.0035 0.0564 0.205 Uiso 0.628(6) 1 calc PR A 1
C29A C 0.9234(8) -0.0118(6) 0.0134(2) 0.106(3) Uani 0.372(6) 1 d PGU A 2
C30A C 0.9059(6) -0.0151(5) -0.0092(3) 0.106(3) Uani 0.372(6) 1 d PGU A 2
C31A C 0.9271(5) -0.0583(5) -0.0228(2) 0.112(3) Uani 0.372(6) 1 d PGU A 2
H23 H 0.9151 -0.0606 -0.0382 0.134 Uiso 0.372(6) 1 calc PR A 2
C32A C 0.9658(6) -0.0981(5) -0.0138(2) 0.118(3) Uani 0.372(6) 1 d PGU A 2
C33A C 0.9833(5) -0.0948(5) 0.0087(3) 0.119(3) Uani 0.372(6) 1 d PGU A 2
H24 H 1.0098 -0.1220 0.0148 0.143 Uiso 0.372(6) 1 calc PR A 2
C34A C 0.9621(6) -0.0516(6) 0.0223(2) 0.113(3) Uani 0.372(6) 1 d PGU A 2
C35A C 0.8681(10) 0.0328(9) -0.0189(4) 0.114(5) Uani 0.372(6) 1 d PU A 2
H34 H 0.8662 0.0293 -0.0354 0.171 Uiso 0.372(6) 1 calc PR A 2
H35 H 0.8863 0.0688 -0.0149 0.171 Uiso 0.372(6) 1 calc PR A 2
H36 H 0.8276 0.0309 -0.0126 0.171 Uiso 0.372(6) 1 calc PR A 2
C36A C 0.9879(8) -0.1495(8) -0.0285(4) 0.150(6) Uani 0.372(6) 1 d PU A 2
H37 H 1.0052 -0.1357 -0.0427 0.224 Uiso 0.372(6) 1 calc PR A 2
H38 H 0.9541 -0.1742 -0.0318 0.224 Uiso 0.372(6) 1 calc PR A 2
H39 H 1.0184 -0.1703 -0.0200 0.224 Uiso 0.372(6) 1 calc PR A 2
C37A C 0.9834(10) -0.0469(10) 0.0458(4) 0.132(5) Uani 0.372(6) 1 d PU A 2
H40 H 1.0242 -0.0616 0.0469 0.197 Uiso 0.372(6) 1 calc PR A 2
H41 H 0.9570 -0.0685 0.0558 0.197 Uiso 0.372(6) 1 calc PR A 2
H42 H 0.9830 -0.0075 0.0505 0.197 Uiso 0.372(6) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C2 125.1(6) 2_655 .
C2 C1 H1 117.4 2_655 .
C2 C1 H1 117.4 . .
C1 C2 C3 118.5(5) . .
C1 C2 C6 122.5(4) . .
C3 C2 C6 119.0(4) . .
C2 C3 C5 119.0(4) . .
C2 C3 C4 123.1(4) . .
C5 C3 C4 117.9(4) . .
C4 C4 C3 122.0(3) 3 .
C4 C4 H2 119.0 3 .
C3 C4 H2 119.0 . .
C5 C5 C3 120.2(3) 3 2_655
C5 C5 C3 120.2(3) 3 .
C3 C5 C3 119.7(6) 2_655 .
C19 C6 C7 122.0(5) . .
C19 C6 C2 119.7(5) . .
C7 C6 C2 118.2(5) . .
C6 C7 C8 124.3(6) . .
C6 C7 C12 118.5(5) . .
C8 C7 C12 117.2(6) . .
C9 C8 C7 121.0(6) . .
C9 C8 H3 119.5 . .
C7 C8 H3 119.5 . .
C8 C9 C10 122.4(6) . .
C8 C9 H4 118.8 . .
C10 C9 H4 118.8 . .
C11 C10 C9 119.7(7) . .
C11 C10 H5 120.2 . .
C9 C10 H5 120.2 . .
O1 C11 C10 125.1(6) . .
O1 C11 C12 115.4(5) . .
C10 C11 C12 119.5(6) . .
C11 C12 C13 121.6(5) . .
C11 C12 C7 120.2(6) . .
C13 C12 C7 118.2(6) . .
C14 C13 C12 123.0(5) . .
C14 C13 H6 118.5 . .
C12 C13 H6 118.5 . .
C13 C14 C15 122.0(5) . .
C13 C14 C19 117.9(5) . .
C15 C14 C19 120.2(6) . .
C16 C15 O2 124.3(5) . .
C16 C15 C14 120.6(5) . .
O2 C15 C14 115.0(5) . .
C15 C16 C17 121.0(6) . .
C15 C16 H7 119.5 . .
C17 C16 H7 119.5 . .
C18 C17 C16 120.2(6) . .
C18 C17 H8 119.9 . .
C16 C17 H8 119.9 . .
C17 C18 C19 122.5(5) . .
C17 C18 H9 118.7 . .
C19 C18 H9 118.7 . .
C6 C19 C18 124.2(5) . .
C6 C19 C14 120.4(5) . .
C18 C19 C14 115.5(5) . .
C11 O1 C20 118.3(5) . .
C21 C20 O1 118.7(9) . .
C21 C20 C25 120.6(10) . .
O1 C20 C25 120.3(9) . .
C20 C21 C22 119.0(10) . .
C20 C21 C26 121.6(9) . .
C22 C21 C26 119.4(10) . .
C23 C22 C21 119.2(10) . .
C23 C22 H10 120.4 . .
C21 C22 H10 120.4 . .
C24 C23 C22 118.2(9) . .
C24 C23 C27 121.3(9) . .
C22 C23 C27 120.5(10) . .
C23 C24 C25 124.2(10) . .
C23 C24 H11 117.9 . .
C25 C24 H11 117.9 . .
C24 C25 C20 118.8(10) . .
C24 C25 C28 122.6(9) . .
C20 C25 C28 118.6(8) . .
C21 C26 H12 109.5 . .
C21 C26 H13 109.5 . .
H12 C26 H13 109.5 . .
C21 C26 H14 109.5 . .
H12 C26 H14 109.5 . .
H13 C26 H14 109.5 . .
C23 C27 H15 109.5 . .
C23 C27 H16 109.5 . .
H15 C27 H16 109.5 . .
C23 C27 H17 109.5 . .
H15 C27 H17 109.5 . .
H16 C27 H17 109.5 . .
C25 C28 H18 109.5 . .
C25 C28 H19 109.5 . .
H18 C28 H19 109.5 . .
C25 C28 H20 109.5 . .
H18 C28 H20 109.5 . .
H19 C28 H20 109.5 . .
C29 O2 C15 117.4(6) . .
C29 O2 C29A 11.5(9) . .
C15 O2 C29A 121.3(8) . .
O2 C29 C30 122.0(6) . .
O2 C29 C34 118.0(6) . .
C30 C29 C34 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C35 122.1(7) . .
C29 C30 C35 117.8(7) . .
C30 C31 C32 120.0 . .
C30 C31 H21 120.0 . .
C32 C31 H21 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 C36 117.9(8) . .
C31 C32 C36 122.1(8) . .
C34 C33 C32 120.0 . .
C34 C33 H22 120.0 . .
C32 C33 H22 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 C37 119.8(7) . .
C29 C34 C37 120.2(7) . .
C30A C29A C34A 120.0 . .
C30A C29A O2 113.1(10) . .
C34A C29A O2 126.9(10) . .
C31A C30A C29A 120.0 . .
C31A C30A C35A 121.6(13) . .
C29A C30A C35A 118.1(13) . .
C32A C31A C30A 120.0 . .
C32A C31A H23 120.0 . .
C30A C31A H23 120.0 . .
C31A C32A C33A 120.0 . .
C31A C32A C36A 121.2(13) . .
C33A C32A C36A 118.7(13) . .
C34A C33A C32A 120.0 . .
C34A C33A H24 120.0 . .
C32A C33A H24 120.0 . .
C33A C34A C29A 120.0 . .
C33A C34A C37A 119.4(13) . .
C29A C34A C37A 120.5(13) . .
C30A C35A H34 109.5 . .
C30A C35A H35 109.5 . .
H34 C35A H35 109.5 . .
C30A C35A H36 109.5 . .
H34 C35A H36 109.5 . .
H35 C35A H36 109.5 . .
C32A C36A H37 109.5 . .
C32A C36A H38 109.5 . .
H37 C36A H38 109.5 . .
C32A C36A H39 109.5 . .
H37 C36A H39 109.5 . .
H38 C36A H39 109.5 . .
C34A C37A H40 109.5 . .
C34A C37A H41 109.5 . .
H40 C37A H41 109.5 . .
C34A C37A H42 109.5 . .
H40 C37A H42 109.5 . .
H41 C37A H42 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.355(6) 2_655
C1 C2 1.355(6) .
C1 H1 0.9500 .
C2 C3 1.407(6) .
C2 C6 1.508(7) .
C3 C5 1.423(6) .
C3 C4 1.424(6) .
C4 C4 1.336(9) 3
C4 H2 0.9500 .
C5 C5 1.413(13) 3
C5 C3 1.423(6) 2_655
C6 C19 1.363(7) .
C6 C7 1.400(7) .
C7 C8 1.411(8) .
C7 C12 1.437(7) .
C8 C9 1.319(8) .
C8 H3 0.9500 .
C9 C10 1.410(8) .
C9 H4 0.9500 .
C10 C11 1.360(8) .
C10 H5 0.9500 .
C11 O1 1.357(7) .
C11 C12 1.409(8) .
C12 C13 1.417(7) .
C13 C14 1.360(7) .
C13 H6 0.9500 .
C14 C15 1.405(7) .
C14 C19 1.450(7) .
C15 C16 1.348(7) .
C15 O2 1.362(6) .
C16 C17 1.409(7) .
C16 H7 0.9500 .
C17 C18 1.339(7) .
C17 H8 0.9500 .
C18 C19 1.441(7) .
C18 H9 0.9500 .
O1 C20 1.362(9) .
C20 C21 1.342(11) .
C20 C25 1.412(11) .
C21 C22 1.443(11) .
C21 C26 1.491(12) .
C22 C23 1.406(12) .
C22 H10 0.9500 .
C23 C24 1.336(11) .
C23 C27 1.495(11) .
C24 C25 1.345(9) .
C24 H11 0.9500 .
C25 C28 1.443(10) .
C26 H12 0.9800 .
C26 H13 0.9800 .
C26 H14 0.9800 .
C27 H15 0.9800 .
C27 H16 0.9800 .
C27 H17 0.9800 .
C28 H18 0.9800 .
C28 H19 0.9800 .
C28 H20 0.9800 .
O2 C29 1.295(6) .
O2 C29A 1.463(9) .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C30 C35 1.547(16) .
C31 C32 1.3900 .
C31 H21 0.9500 .
C32 C33 1.3900 .
C32 C36 1.515(11) .
C33 C34 1.3900 .
C33 H22 0.9500 .
C34 C37 1.467(15) .
C35 H25 0.9800 .
C35 H26 0.9800 .
C35 H27 0.9800 .
C36 H28 0.9800 .
C36 H29 0.9800 .
C36 H30 0.9800 .
C37 H31 0.9800 .
C37 H32 0.9800 .
C37 H33 0.9800 .
C29A C30A 1.3900 .
C29A C34A 1.3900 .
C30A C31A 1.3900 .
C30A C35A 1.53(2) .
C31A C32A 1.3900 .
C31A H23 0.9500 .
C32A C33A 1.3900 .
C32A C36A 1.579(18) .
C33A C34A 1.3900 .
C33A H24 0.9500 .
C34A C37A 1.47(3) .
C35A H34 0.9800 .
C35A H35 0.9800 .
C35A H36 0.9800 .
C36A H37 0.9800 .
C36A H38 0.9800 .
C36A H39 0.9800 .
C37A H40 0.9800 .
C37A H41 0.9800 .
C37A H42 0.9800 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 C2 C3 1.8(4) 2_655 .
C2 C1 C2 C6 179.9(6) 2_655 .
C1 C2 C3 C5 -3.4(7) . .
C6 C2 C3 C5 178.3(4) . .
C1 C2 C3 C4 179.0(4) . .
C6 C2 C3 C4 0.8(8) . .
C2 C3 C4 C4 178.9(7) . 3
C5 C3 C4 C4 1.3(10) . 3
C2 C3 C5 C5 -178.3(4) . 3
C4 C3 C5 C5 -0.6(6) . 3
C2 C3 C5 C3 1.7(4) . 2_655
C4 C3 C5 C3 179.4(6) . 2_655
C1 C2 C6 C19 -83.2(6) . .
C3 C2 C6 C19 94.9(6) . .
C1 C2 C6 C7 98.5(6) . .
C3 C2 C6 C7 -83.3(6) . .
C19 C6 C7 C8 -177.9(5) . .
C2 C6 C7 C8 0.3(8) . .
C19 C6 C7 C12 2.5(7) . .
C2 C6 C7 C12 -179.3(4) . .
C6 C7 C8 C9 -178.9(6) . .
C12 C7 C8 C9 0.7(9) . .
C7 C8 C9 C10 -0.9(12) . .
C8 C9 C10 C11 -0.6(12) . .
C9 C10 C11 O1 179.4(7) . .
C9 C10 C11 C12 2.3(11) . .
O1 C11 C12 C13 2.8(9) . .
C10 C11 C12 C13 -179.8(6) . .
O1 C11 C12 C7 -179.9(5) . .
C10 C11 C12 C7 -2.5(9) . .
C6 C7 C12 C11 -179.4(5) . .
C8 C7 C12 C11 1.0(8) . .
C6 C7 C12 C13 -2.0(7) . .
C8 C7 C12 C13 178.4(5) . .
C11 C12 C13 C14 178.3(5) . .
C7 C12 C13 C14 1.0(8) . .
C12 C13 C14 C15 180.0(5) . .
C12 C13 C14 C19 -0.2(7) . .
C13 C14 C15 C16 179.0(5) . .
C19 C14 C15 C16 -0.8(8) . .
C13 C14 C15 O2 1.7(7) . .
C19 C14 C15 O2 -178.1(4) . .
O2 C15 C16 C17 177.7(5) . .
C14 C15 C16 C17 0.7(9) . .
C15 C16 C17 C18 0.3(10) . .
C16 C17 C18 C19 -1.2(9) . .
C7 C6 C19 C18 178.6(5) . .
C2 C6 C19 C18 0.5(7) . .
C7 C6 C19 C14 -1.8(7) . .
C2 C6 C19 C14 -179.9(4) . .
C17 C18 C19 C6 -179.4(5) . .
C17 C18 C19 C14 1.0(8) . .
C13 C14 C19 C6 0.6(7) . .
C15 C14 C19 C6 -179.6(5) . .
C13 C14 C19 C18 -179.8(4) . .
C15 C14 C19 C18 0.0(7) . .
C10 C11 O1 C20 2.4(11) . .
C12 C11 O1 C20 179.6(7) . .
C11 O1 C20 C21 87.3(9) . .
C11 O1 C20 C25 -100.3(7) . .
O1 C20 C21 C22 173.7(6) . .
C25 C20 C21 C22 1.4(12) . .
O1 C20 C21 C26 -4.4(12) . .
C25 C20 C21 C26 -176.8(7) . .
C20 C21 C22 C23 1.0(12) . .
C26 C21 C22 C23 179.2(7) . .
C21 C22 C23 C24 -2.6(12) . .
C21 C22 C23 C27 178.6(7) . .
C22 C23 C24 C25 1.8(12) . .
C27 C23 C24 C25 -179.5(7) . .
C23 C24 C25 C20 0.7(11) . .
C23 C24 C25 C28 -179.7(8) . .
C21 C20 C25 C24 -2.3(11) . .
O1 C20 C25 C24 -174.5(6) . .
C21 C20 C25 C28 178.0(7) . .
O1 C20 C25 C28 5.8(10) . .
C16 C15 O2 C29 -0.9(9) . .
C14 C15 O2 C29 176.2(6) . .
C16 C15 O2 C29A 11.5(11) . .
C14 C15 O2 C29A -171.4(8) . .
C15 O2 C29 C30 88.6(7) . .
C29A O2 C29 C30 -24(5) . .
C15 O2 C29 C34 -93.0(6) . .
C29A O2 C29 C34 154(6) . .
O2 C29 C30 C31 178.4(9) . .
C34 C29 C30 C31 0.0 . .
O2 C29 C30 C35 1.1(8) . .
C34 C29 C30 C35 -177.4(8) . .
C29 C30 C31 C32 0.0 . .
C35 C30 C31 C32 177.3(8) . .
C30 C31 C32 C33 0.0 . .
C30 C31 C32 C36 -179.4(8) . .
C31 C32 C33 C34 0.0 . .
C36 C32 C33 C34 179.4(8) . .
C32 C33 C34 C29 0.0 . .
C32 C33 C34 C37 179.8(8) . .
O2 C29 C34 C33 -178.5(8) . .
C30 C29 C34 C33 0.0 . .
O2 C29 C34 C37 1.7(9) . .
C30 C29 C34 C37 -179.8(8) . .
C29 O2 C29A C30A 163(6) . .
C15 O2 C29A C30A 89.0(9) . .
C29 O2 C29A C34A -16(5) . .
C15 O2 C29A C34A -89.5(12) . .
C34A C29A C30A C31A 0.0 . .
O2 C29A C30A C31A -178.6(14) . .
C34A C29A C30A C35A -174.2(15) . .
O2 C29A C30A C35A 7.2(13) . .
C29A C30A C31A C32A 0.0 . .
C35A C30A C31A C32A 174.0(16) . .
C30A C31A C32A C33A 0.0 . .
C30A C31A C32A C36A 176.8(14) . .
C31A C32A C33A C34A 0.0 . .
C36A C32A C33A C34A -176.9(14) . .
C32A C33A C34A C29A 0.0 . .
C32A C33A C34A C37A -177.0(15) . .
C30A C29A C34A C33A 0.0 . .
O2 C29A C34A C33A 178.4(16) . .
C30A C29A C34A C37A 176.9(15) . .
O2 C29A C34A C37A -4.7(17) . .
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 -0.006 0.115 0.125 3050 356 ' '
2 -0.007 0.362 0.375 3050 356 ' '
3 -0.006 0.615 0.625 3050 356 ' '
4 -0.007 0.862 0.875 3050 356 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101899593
