#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329248.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_4329248
loop_
_publ_author_name
'Yuanting Su'
'Yanxia Zhao'
'Jing Gao'
'Qingsong Dong'
'Biao Wu'
'Xiao-Juan Yang'
_publ_contact_author_address
; Lanzhou Institute of Chemical Physics, 
Chinese Academy of Sciences, Lanzhou 730000, P. R. China
;
_publ_contact_author_email       yangxj@lzb.ac.cn
_publ_contact_author_fax         +86-931-4968286
_publ_contact_author_name        'Xiao-Juan, Yang'
_publ_contact_author_phone       +86-931-4968286
_publ_section_title
;
 Alkali Metal and Zinc Complexes of a Bridging
 2,5-Diamino-1,4-Benzoquinonediimine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5889
_journal_page_last               5896
_journal_paper_doi               10.1021/ic3004867
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C66 H100 N4 Na2 O6'
_chemical_formula_weight         1091.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                110.428(6)
_cell_angle_beta                 108.699(5)
_cell_angle_gamma                105.389(4)
_cell_formula_units_Z            1
_cell_length_a                   13.108(4)
_cell_length_b                   13.284(4)
_cell_length_c                   13.322(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1863.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12219
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                3563
_reflns_number_total             6406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3004867_si_002_4.cif
_cod_data_source_block           Na-dabqdi-DME
_cod_original_cell_volume        1863.8(12)
_cod_database_code               4329248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Na Na 0.16615(11) 0.62988(11) 0.38067(10) 0.0616(3) Uani 1 1 d .
O1 O 0.3496(3) 0.6608(3) 0.5328(3) 0.1366(14) Uani 1 1 d .
O2 O 0.2411(2) 0.8073(2) 0.5676(2) 0.0964(8) Uani 1 1 d .
O3 O -0.0156(3) 0.4793(3) 0.3542(3) 0.0954(8) Uani 1 1 d .
N1 N 0.1734(2) 0.5229(2) 0.20278(19) 0.0502(6) Uani 1 1 d .
N2 N 0.06816(19) 0.67181(19) 0.22927(19) 0.0445(5) Uani 1 1 d .
C1 C 0.0888(2) 0.5052(2) 0.1030(2) 0.0386(6) Uani 1 1 d .
C2 C 0.0307(2) 0.5906(2) 0.1185(2) 0.0372(6) Uani 1 1 d .
C3 C -0.0524(2) 0.5800(2) 0.0138(2) 0.0428(6) Uani 1 1 d .
H3 H -0.0860 0.6341 0.0230 0.051 Uiso 1 1 calc R
C4 C 0.2522(3) 0.4669(3) 0.1914(3) 0.0625(9) Uani 1 1 d .
C5 C 0.3627(3) 0.5371(4) 0.2044(4) 0.0862(12) Uani 1 1 d .
C6 C 0.4420(4) 0.4848(5) 0.1990(4) 0.1196(18) Uani 1 1 d .
H6 H 0.5149 0.5282 0.2063 0.143 Uiso 1 1 calc R
C7 C 0.4157(5) 0.3730(6) 0.1834(5) 0.124(2) Uani 1 1 d .
H7 H 0.4703 0.3412 0.1793 0.149 Uiso 1 1 calc R
C8 C 0.3121(5) 0.3073(5) 0.1739(4) 0.1096(17) Uani 1 1 d .
H8 H 0.2964 0.2312 0.1646 0.131 Uiso 1 1 calc R
C9 C 0.2258(4) 0.3535(4) 0.1779(3) 0.0822(11) Uani 1 1 d .
C10 C 0.3937(4) 0.6621(4) 0.2234(5) 0.1135(16) Uani 1 1 d .
H10 H 0.3417 0.6901 0.2528 0.136 Uiso 1 1 calc R
C11 C 0.3712(6) 0.6667(6) 0.1101(7) 0.180(3) Uani 1 1 d .
H11A H 0.4115 0.6284 0.0726 0.271 Uiso 1 1 calc R
H11B H 0.4002 0.7480 0.1265 0.271 Uiso 1 1 calc R
H11C H 0.2873 0.6268 0.0571 0.271 Uiso 1 1 calc R
C12 C 0.5227(5) 0.7456(6) 0.3198(7) 0.205(3) Uani 1 1 d .
H12A H 0.5746 0.7443 0.2828 0.308 Uiso 1 1 calc R
H12B H 0.5446 0.7199 0.3792 0.308 Uiso 1 1 calc R
H12C H 0.5295 0.8249 0.3577 0.308 Uiso 1 1 calc R
C13 C 0.1120(5) 0.2816(4) 0.1708(4) 0.1049(15) Uani 1 1 d .
H13 H 0.0570 0.3171 0.1501 0.126 Uiso 1 1 calc R
C14 C 0.1286(6) 0.2881(6) 0.2928(6) 0.174(3) Uani 1 1 d .
H14A H 0.1903 0.2643 0.3216 0.260 Uiso 1 1 calc R
H14B H 0.0555 0.2360 0.2833 0.260 Uiso 1 1 calc R
H14C H 0.1504 0.3680 0.3497 0.260 Uiso 1 1 calc R
C15 C 0.0525(6) 0.1527(5) 0.0725(6) 0.178(3) Uani 1 1 d .
H15A H 0.0460 0.1501 -0.0023 0.267 Uiso 1 1 calc R
H15B H -0.0255 0.1147 0.0638 0.267 Uiso 1 1 calc R
H15C H 0.0995 0.1123 0.0942 0.267 Uiso 1 1 calc R
C16 C 0.0411(3) 0.7721(3) 0.2511(2) 0.0526(7) Uani 1 1 d .
C17 C -0.0602(3) 0.7728(3) 0.2654(3) 0.0729(10) Uani 1 1 d .
C18 C -0.0726(5) 0.8789(5) 0.3028(4) 0.1116(16) Uani 1 1 d .
H18 H -0.1392 0.8801 0.3131 0.134 Uiso 1 1 calc R
C19 C 0.0105(6) 0.9800(5) 0.3243(5) 0.1273(19) Uani 1 1 d .
H19 H 0.0005 1.0498 0.3493 0.153 Uiso 1 1 calc R
C20 C 0.1081(4) 0.9805(4) 0.3098(4) 0.1012(14) Uani 1 1 d .
H20 H 0.1645 1.0511 0.3256 0.121 Uiso 1 1 calc R
C21 C 0.1262(3) 0.8777(3) 0.2717(3) 0.0695(9) Uani 1 1 d .
C22 C -0.1571(4) 0.6614(4) 0.2375(4) 0.0958(13) Uani 1 1 d .
H22 H -0.1356 0.5959 0.2066 0.115 Uiso 1 1 calc R
C23 C -0.1664(4) 0.6679(5) 0.3513(5) 0.1311(19) Uani 1 1 d .
H23A H -0.0907 0.6840 0.4106 0.197 Uiso 1 1 calc R
H23B H -0.2251 0.5937 0.3317 0.197 Uiso 1 1 calc R
H23C H -0.1893 0.7303 0.3829 0.197 Uiso 1 1 calc R
C24 C -0.2799(4) 0.6309(5) 0.1392(5) 0.139(2) Uani 1 1 d .
H24A H -0.3052 0.6919 0.1680 0.208 Uiso 1 1 calc R
H24B H -0.3371 0.5563 0.1207 0.208 Uiso 1 1 calc R
H24C H -0.2736 0.6256 0.0679 0.208 Uiso 1 1 calc R
C25 C 0.2362(3) 0.8796(3) 0.2576(4) 0.0805(10) Uani 1 1 d .
H25 H 0.2271 0.7974 0.2240 0.097 Uiso 1 1 calc R
C26 C 0.2515(7) 0.9224(9) 0.1738(8) 0.251(5) Uani 1 1 d .
H26A H 0.1786 0.8812 0.1002 0.377 Uiso 1 1 calc R
H26B H 0.3138 0.9082 0.1571 0.377 Uiso 1 1 calc R
H26C H 0.2721 1.0060 0.2091 0.377 Uiso 1 1 calc R
C27 C 0.3456(5) 0.9490(7) 0.3747(5) 0.193(3) Uani 1 1 d .
H27A H 0.3524 1.0280 0.4148 0.290 Uiso 1 1 calc R
H27B H 0.4138 0.9526 0.3612 0.290 Uiso 1 1 calc R
H27C H 0.3413 0.9114 0.4240 0.290 Uiso 1 1 calc R
C28 C 0.4066(6) 0.5847(6) 0.5161(5) 0.204(4) Uani 1 1 d .
H28A H 0.3523 0.5102 0.4451 0.305 Uiso 1 1 calc R
H28B H 0.4314 0.5717 0.5848 0.305 Uiso 1 1 calc R
H28C H 0.4748 0.6202 0.5071 0.305 Uiso 1 1 calc R
C29 C 0.3995(4) 0.7587(5) 0.6371(4) 0.1252(17) Uani 1 1 d .
H29A H 0.4825 0.7980 0.6574 0.150 Uiso 1 1 calc R
H29B H 0.3978 0.7345 0.6976 0.150 Uiso 1 1 calc R
C30 C 0.3540(4) 0.8430(4) 0.6494(4) 0.1127(15) Uani 1 1 d .
H30A H 0.3580 0.8741 0.7288 0.135 Uiso 1 1 calc R
H30B H 0.4059 0.9081 0.6465 0.135 Uiso 1 1 calc R
C31 C 0.1965(5) 0.8938(4) 0.5837(4) 0.1268(18) Uani 1 1 d .
H31A H 0.1831 0.9109 0.6534 0.190 Uiso 1 1 calc R
H31B H 0.1229 0.8648 0.5139 0.190 Uiso 1 1 calc R
H31C H 0.2530 0.9649 0.5950 0.190 Uiso 1 1 calc R
C32 C -0.0476(4) 0.4562(4) 0.4401(4) 0.1114(15) Uani 1 1 d .
H32A H -0.0578 0.3769 0.4270 0.134 Uiso 1 1 calc R
H32B H -0.1218 0.4620 0.4314 0.134 Uiso 1 1 calc R
C33 C -0.1065(4) 0.3977(4) 0.2341(4) 0.1116(15) Uani 1 1 d .
H33A H -0.1146 0.3187 0.2166 0.167 Uiso 1 1 calc R
H33B H -0.0856 0.4179 0.1787 0.167 Uiso 1 1 calc R
H33C H -0.1806 0.4017 0.2264 0.167 Uiso 1 1 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 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'
N N 0.0061 0.0033 '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'
Na Na 0.0362 0.0249 '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
N1 Na N2 69.74(8) . .
N1 Na O2 151.73(11) . .
N2 Na O2 105.08(10) . .
N1 Na O1 101.70(10) . .
N2 Na O1 149.21(13) . .
O2 Na O1 68.00(10) . .
N1 Na O3 100.06(10) . .
N2 Na O3 96.84(9) . .
O2 Na O3 108.18(11) . .
O1 Na O3 113.90(13) . .
C29 O1 C28 119.3(4) . .
C29 O1 Na 116.1(3) . .
C28 O1 Na 124.6(3) . .
C30 O2 C31 116.0(4) . .
C30 O2 Na 115.4(2) . .
C31 O2 Na 125.3(2) . .
C33 O3 C32 110.9(3) . .
C33 O3 Na 117.5(2) . .
C32 O3 Na 131.6(2) . .
C1 N1 C4 118.1(2) . .
C1 N1 Na 114.90(17) . .
C4 N1 Na 126.75(17) . .
C2 N2 C16 120.4(2) . .
C2 N2 Na 115.15(16) . .
C16 N2 Na 124.29(17) . .
N1 C1 C3 126.3(2) . 2_565
N1 C1 C2 116.1(2) . .
C3 C1 C2 117.5(2) 2_565 .
N2 C2 C3 126.1(2) . .
N2 C2 C1 116.5(2) . .
C3 C2 C1 117.3(2) . .
C1 C3 C2 125.1(2) 2_565 .
C1 C3 H3 117.5 2_565 .
C2 C3 H3 117.5 . .
C9 C4 C5 121.3(3) . .
C9 C4 N1 121.9(3) . .
C5 C4 N1 116.6(3) . .
C6 C5 C4 116.8(4) . .
C6 C5 C10 121.5(4) . .
C4 C5 C10 121.7(3) . .
C7 C6 C5 122.0(5) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C8 C7 C6 121.2(5) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 120.4(5) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C4 C9 C8 118.2(4) . .
C4 C9 C13 121.5(3) . .
C8 C9 C13 120.4(4) . .
C11 C10 C5 111.6(5) . .
C11 C10 C12 111.1(5) . .
C5 C10 C12 111.4(5) . .
C11 C10 H10 107.5 . .
C5 C10 H10 107.5 . .
C12 C10 H10 107.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 C15 113.4(4) . .
C9 C13 C14 111.9(4) . .
C15 C13 C14 110.5(4) . .
C9 C13 H13 106.9 . .
C15 C13 H13 106.9 . .
C14 C13 H13 106.9 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 119.3(3) . .
C17 C16 N2 122.2(3) . .
C21 C16 N2 118.1(3) . .
C18 C17 C16 119.0(4) . .
C18 C17 C22 119.5(4) . .
C16 C17 C22 121.5(3) . .
C19 C18 C17 121.2(4) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 120.5(4) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C21 121.5(4) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C20 C21 C16 118.4(3) . .
C20 C21 C25 121.1(4) . .
C16 C21 C25 120.5(3) . .
C17 C22 C23 111.4(4) . .
C17 C22 C24 112.9(4) . .
C23 C22 C24 110.1(3) . .
C17 C22 H22 107.4 . .
C23 C22 H22 107.4 . .
C24 C22 H22 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C27 109.8(5) . .
C26 C25 C21 113.2(4) . .
C27 C25 C21 112.2(4) . .
C26 C25 H25 107.1 . .
C27 C25 H25 107.1 . .
C21 C25 H25 107.1 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O1 C28 H28A 109.5 . .
O1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O1 C29 C30 120.0(4) . .
O1 C29 H29A 107.3 . .
C30 C29 H29A 107.3 . .
O1 C29 H29B 107.3 . .
C30 C29 H29B 107.3 . .
H29A C29 H29B 106.9 . .
O2 C30 C29 117.2(4) . .
O2 C30 H30A 108.0 . .
C29 C30 H30A 108.0 . .
O2 C30 H30B 108.0 . .
C29 C30 H30B 108.0 . .
H30A C30 H30B 107.2 . .
O2 C31 H31A 109.5 . .
O2 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O2 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O3 C32 C32 107.8(4) . 2_566
O3 C32 H32A 110.1 . .
C32 C32 H32A 110.1 2_566 .
O3 C32 H32B 110.1 . .
C32 C32 H32B 110.1 2_566 .
H32A C32 H32B 108.5 . .
O3 C33 H33A 109.5 . .
O3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na N1 2.348(3) .
Na N2 2.352(2) .
Na O2 2.414(3) .
Na O1 2.414(3) .
Na O3 2.498(3) .
O1 C29 1.325(5) .
O1 C28 1.407(5) .
O2 C30 1.355(4) .
O2 C31 1.405(4) .
O3 C33 1.427(5) .
O3 C32 1.436(4) .
N1 C1 1.323(3) .
N1 C4 1.439(3) .
N2 C2 1.313(3) .
N2 C16 1.426(3) .
C1 C3 1.393(3) 2_565
C1 C2 1.518(3) .
C2 C3 1.400(3) .
C3 C1 1.393(3) 2_565
C3 H3 0.9300 .
C4 C9 1.383(5) .
C4 C5 1.417(5) .
C5 C6 1.402(5) .
C5 C10 1.506(6) .
C6 C7 1.354(7) .
C6 H6 0.9300 .
C7 C8 1.343(7) .
C7 H7 0.9300 .
C8 C9 1.429(5) .
C8 H8 0.9300 .
C9 C13 1.496(6) .
C10 C11 1.470(7) .
C10 C12 1.535(7) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C15 1.525(7) .
C13 C14 1.537(6) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.402(4) .
C16 C21 1.411(4) .
C17 C18 1.394(5) .
C17 C22 1.503(5) .
C18 C19 1.352(6) .
C18 H18 0.9300 .
C19 C20 1.352(6) .
C19 H19 0.9300 .
C20 C21 1.395(5) .
C20 H20 0.9300 .
C21 C25 1.508(5) .
C22 C23 1.534(6) .
C22 C24 1.550(6) .
C22 H22 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.462(6) .
C25 C27 1.484(6) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.388(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C32 1.454(8) 2_566
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
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 0.500 1.000 1.000 251 45 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337750
