#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/49/4504967.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_4504967
loop_
_publ_author_name
'Cannon, Amy S.'
'Foxman, Bruce M.'
'Guarrera, Donna J.'
'Warner, John C.'
_publ_section_title
;
 Noncovalent Derivatives of Hydroquinone:  Complexes with Trigonal
 Planar Tris(N,N-dialkyl)trimesamides
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              407
_journal_paper_doi               10.1021/cg049702g
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C30 H42 N3 O6'
_chemical_formula_sum            'C30 H42 N3 O6'
_chemical_formula_weight         540.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-08-02
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 95.14(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.617(6)
_cell_length_b                   12.448(5)
_cell_length_c                   16.846(7)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     3053(2)
_computing_cell_refinement       'Cad4 Express, (Straver, 1992)'
_computing_data_collection       'Cad4 Express, (Straver, 1992)'
_computing_data_reduction        'RC93 (Watkin, Prout & Lilley, 1994)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3885
_diffrn_reflns_theta_full        21.967
_diffrn_reflns_theta_max         21.967
_diffrn_reflns_theta_min         2.037
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
 Azimutal absorption correction (North et al, 1968) 
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       box
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       1750(130)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.002426
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 7.82 0.134 5.35 1.18 -0.525 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0749
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0653
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2724
_reflns_number_total             3711
_reflns_threshold_expression     I>1.96u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          2.566(9)
_cod_data_source_file            cg049702gsi20040826_073517.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4504967
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
N1 N 0.72264(18) 0.0072(2) 0.30713(15) 0.0504 1.0000 Uani
N2 N 0.9164(2) 0.4018(2) 0.40163(19) 0.0652 1.0000 Uani
N3 N 0.65775(18) 0.1383(2) 0.67791(14) 0.0490 1.0000 Uani
O1 O 0.59037(16) 0.0372(2) 0.36127(15) 0.0696 1.0000 Uani
O2 O 0.8191(2) 0.4726(2) 0.4805(2) 0.0928 1.0000 Uani
O3 O 0.81177(17) 0.1230(2) 0.68806(14) 0.0733 1.0000 Uani
O4 O 0.4408(2) 0.0824(2) 0.4425(2) 0.0840 1.0000 Uani
O5 O 0.3485(2) 0.5091(2) 0.4676(2) 0.0890 1.0000 Uani
O6 O 0.9790(2) 0.1335(3) 0.6285(2) 0.0986 1.0000 Uani
C1 C 0.71962(19) 0.1265(2) 0.42257(17) 0.0385 1.0000 Uani
C2 C 0.7693(2) 0.2175(3) 0.40448(18) 0.0428 1.0000 Uani
C3 C 0.8057(2) 0.2864(2) 0.46411(19) 0.0435 1.0000 Uani
C4 C 0.7931(2) 0.2625(3) 0.54273(18) 0.0452 1.0000 Uani
C5 C 0.7430(2) 0.1728(2) 0.56173(17) 0.0417 1.0000 Uani
C6 C 0.7054(2) 0.1062(2) 0.50142(18) 0.0414 1.0000 Uani
C7 C 0.6738(2) 0.0536(3) 0.36034(18) 0.0444 1.0000 Uani
C8 C 0.8220(2) 0.0147(3) 0.3065(2) 0.0595 1.0000 Uani
C9 C 0.8505(4) 0.0785(4) 0.2374(3) 0.0990 1.0000 Uani
C10 C 0.6758(3) -0.0653(3) 0.2480(2) 0.0729 1.0000 Uani
C11 C 0.6825(4) -0.1804(4) 0.2723(4) 0.1139 1.0000 Uani
C12 C 0.8490(2) 0.3926(3) 0.4479(2) 0.0534 1.0000 Uani
C13 C 0.9638(3) 0.3111(4) 0.3671(3) 0.1005 1.0000 Uani
C14 C 1.0568(5) 0.3114(5) 0.3679(6) 0.1640 1.0000 Uani
C15 C 0.9529(3) 0.5164(4) 0.3898(3) 0.1018 1.0000 Uani
C16 C 0.8959(5) 0.5681(6) 0.3294(4) 0.1341 1.0000 Uani
C17 C 0.7384(2) 0.1434(3) 0.64809(18) 0.0466 1.0000 Uani
C18 C 0.5716(2) 0.1781(3) 0.6369(2) 0.0581 1.0000 Uani
C19 C 0.5511(3) 0.2918(4) 0.6581(3) 0.0936 1.0000 Uani
C20 C 0.6544(3) 0.0989(3) 0.7603(2) 0.0674 1.0000 Uani
C21 C 0.6290(3) -0.0164(4) 0.7631(3) 0.0917 1.0000 Uani
C22 C 0.4198(2) 0.1888(3) 0.4477(2) 0.0571 1.0000 Uani
C23 C 0.4784(2) 0.2688(3) 0.4304(2) 0.0592 1.0000 Uani
C24 C 0.4540(2) 0.3749(3) 0.4379(2) 0.0619 1.0000 Uani
C25 C 0.3699(2) 0.4018(3) 0.4629(2) 0.0583 1.0000 Uani
C26 C 0.3118(2) 0.3218(3) 0.4813(2) 0.0672 1.0000 Uani
C27 C 0.3364(3) 0.2157(3) 0.4736(3) 0.0735 1.0000 Uani
C28 C 0.9872(3) 0.0669(4) 0.5644(3) 0.0774 1.0000 Uani
C29 C 0.9296(3) -0.0187(4) 0.5469(3) 0.0819 1.0000 Uani
C30 C 1.0585(3) 0.0851(4) 0.5174(3) 0.0830 1.0000 Uani
H4 H 0.492(3) 0.068(4) 0.423(3) 0.099(15) 1.0000 Uiso
H5 H 0.290(4) 0.514(4) 0.489(3) 0.125(18) 1.0000 Uiso
H6 H 0.920(4) 0.127(4) 0.644(3) 0.119(18) 1.0000 Uiso
H21 H 0.7785 0.2326 0.3505 0.0514 1.0000 Uiso
H41 H 0.8190 0.3080 0.5841 0.0540 1.0000 Uiso
H61 H 0.6696 0.0460 0.5143 0.0496 1.0000 Uiso
H81 H 0.8464 0.0481 0.3545 0.0717 1.0000 Uiso
H82 H 0.8463 -0.0558 0.3037 0.0717 1.0000 Uiso
H91 H 0.9157 0.0810 0.2397 0.1225 1.0000 Uiso
H92 H 0.8270 0.1495 0.2398 0.1225 1.0000 Uiso
H93 H 0.8270 0.0456 0.1890 0.1225 1.0000 Uiso
H101 H 0.7027 -0.0571 0.1991 0.0875 1.0000 Uiso
H102 H 0.6128 -0.0459 0.2408 0.0875 1.0000 Uiso
H111 H 0.6513 -0.2237 0.2322 0.1354 1.0000 Uiso
H112 H 0.7454 -0.2010 0.2793 0.1354 1.0000 Uiso
H113 H 0.6554 -0.1898 0.3211 0.1354 1.0000 Uiso
H131 H 0.9477 0.2484 0.3949 0.1253 1.0000 Uiso
H132 H 0.9400 0.3059 0.3128 0.1253 1.0000 Uiso
H141 H 1.0761 0.2476 0.3435 0.2082 1.0000 Uiso
H142 H 1.0830 0.3147 0.4214 0.2082 1.0000 Uiso
H143 H 1.0754 0.3721 0.3394 0.2082 1.0000 Uiso
H151 H 1.0143 0.5131 0.3750 0.1255 1.0000 Uiso
H152 H 0.9528 0.5558 0.4384 0.1255 1.0000 Uiso
H161 H 0.9179 0.6385 0.3218 0.1619 1.0000 Uiso
H162 H 0.8967 0.5281 0.2814 0.1619 1.0000 Uiso
H163 H 0.8352 0.5709 0.3448 0.1619 1.0000 Uiso
H181 H 0.5227 0.1337 0.6509 0.0705 1.0000 Uiso
H182 H 0.5759 0.1740 0.5810 0.0705 1.0000 Uiso
H191 H 0.4950 0.3137 0.6300 0.1124 1.0000 Uiso
H192 H 0.5462 0.2969 0.7138 0.1124 1.0000 Uiso
H193 H 0.5994 0.3372 0.6440 0.1124 1.0000 Uiso
H201 H 0.7129 0.1087 0.7883 0.0813 1.0000 Uiso
H202 H 0.6099 0.1398 0.7850 0.0813 1.0000 Uiso
H211 H 0.6276 -0.0381 0.8171 0.1090 1.0000 Uiso
H212 H 0.6732 -0.0581 0.7387 0.1090 1.0000 Uiso
H213 H 0.5702 -0.0270 0.7355 0.1090 1.0000 Uiso
H231 H 0.5365 0.2510 0.4129 0.0713 1.0000 Uiso
H241 H 0.4955 0.4299 0.4257 0.0745 1.0000 Uiso
H261 H 0.2540 0.3394 0.4994 0.0818 1.0000 Uiso
H271 H 0.2953 0.1606 0.4866 0.0902 1.0000 Uiso
H291 H 0.8812 -0.0327 0.5795 0.0983 1.0000 Uiso
H301 H 1.0995 0.1432 0.5292 0.0998 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C7 . N1 C8 125.1(3) yes
C7 . N1 C10 118.6(3) yes
C8 . N1 C10 116.0(3) yes
C12 . N2 C13 124.8(3) yes
C12 . N2 C15 116.4(3) yes
C13 . N2 C15 118.6(3) yes
C17 . N3 C18 124.1(3) yes
C17 . N3 C20 118.6(3) yes
C18 . N3 C20 117.1(3) yes
C22 . O4 H4 116(3) no
C25 . O5 H5 108(3) no
C28 . O6 H6 109(3) no
C2 . C1 C6 118.9(3) yes
C2 . C1 C7 123.2(3) yes
C6 . C1 C7 117.7(3) yes
C1 . C2 C3 121.1(3) yes
C1 . C2 H21 119.447 no
C3 . C2 H21 119.451 no
C2 . C3 C4 118.9(3) yes
C2 . C3 C12 123.5(3) yes
C4 . C3 C12 117.2(3) yes
C3 . C4 C5 120.7(3) yes
C3 . C4 H41 119.697 no
C5 . C4 H41 119.627 no
C4 . C5 C6 119.6(3) yes
C4 . C5 C17 119.2(3) yes
C6 . C5 C17 120.9(3) yes
C5 . C6 C1 120.6(3) yes
C5 . C6 H61 119.665 no
C1 . C6 H61 119.692 no
C1 . C7 N1 120.2(3) yes
C1 . C7 O1 118.1(3) yes
N1 . C7 O1 121.8(3) yes
N1 . C8 C9 112.7(3) yes
N1 . C8 H81 108.656 no
C9 . C8 H81 108.632 no
N1 . C8 H82 108.643 no
C9 . C8 H82 108.660 no
H81 . C8 H82 109.479 no
C8 . C9 H91 109.453 no
C8 . C9 H92 109.470 no
H91 . C9 H92 109.459 no
C8 . C9 H93 109.464 no
H91 . C9 H93 109.492 no
H92 . C9 H93 109.490 no
N1 . C10 C11 112.9(4) yes
N1 . C10 H101 108.579 no
C11 . C10 H101 108.570 no
N1 . C10 H102 108.615 no
C11 . C10 H102 108.577 no
H101 . C10 H102 109.514 no
C10 . C11 H111 109.610 no
C10 . C11 H112 109.472 no
H111 . C11 H112 109.460 no
C10 . C11 H113 109.491 no
H111 . C11 H113 109.517 no
H112 . C11 H113 109.277 no
C3 . C12 N2 122.4(3) yes
C3 . C12 O2 117.2(3) yes
N2 . C12 O2 120.4(3) yes
N2 . C13 C14 120.0(5) yes
N2 . C13 H131 106.795 no
C14 . C13 H131 106.869 no
N2 . C13 H132 106.722 no
C14 . C13 H132 106.803 no
H131 . C13 H132 109.422 no
C13 . C14 H141 109.242 no
C13 . C14 H142 109.212 no
H141 . C14 H142 109.683 no
C13 . C14 H143 109.271 no
H141 . C14 H143 109.712 no
H142 . C14 H143 109.704 no
N2 . C15 C16 109.0(5) yes
N2 . C15 H151 109.793 no
C16 . C15 H151 109.914 no
N2 . C15 H152 109.696 no
C16 . C15 H152 109.681 no
H151 . C15 H152 108.750 no
C15 . C16 H161 109.499 no
C15 . C16 H162 108.842 no
H161 . C16 H162 109.721 no
C15 . C16 H163 109.119 no
H161 . C16 H163 110.020 no
H162 . C16 H163 109.619 no
C5 . C17 N3 119.7(3) yes
C5 . C17 O3 117.6(3) yes
N3 . C17 O3 122.7(3) yes
N3 . C18 C19 112.8(3) yes
N3 . C18 H181 108.677 no
C19 . C18 H181 108.674 no
N3 . C18 H182 108.527 no
C19 . C18 H182 108.628 no
H181 . C18 H182 109.484 no
C18 . C19 H191 109.486 no
C18 . C19 H192 109.459 no
H191 . C19 H192 109.513 no
C18 . C19 H193 109.471 no
H191 . C19 H193 109.466 no
H192 . C19 H193 109.433 no
N3 . C20 C21 112.4(3) yes
N3 . C20 H201 108.736 no
C21 . C20 H201 108.965 no
N3 . C20 H202 108.454 no
C21 . C20 H202 108.660 no
H201 . C20 H202 109.644 no
C20 . C21 H211 109.337 no
C20 . C21 H212 109.450 no
H211 . C21 H212 109.406 no
C20 . C21 H213 109.665 no
H211 . C21 H213 109.435 no
H212 . C21 H213 109.533 no
O4 . C22 C23 123.1(3) yes
O4 . C22 C27 117.9(3) yes
C23 . C22 C27 119.0(3) yes
C22 . C23 C24 120.5(3) yes
C22 . C23 H231 119.621 no
C24 . C23 H231 119.887 no
C23 . C24 C25 120.6(3) yes
C23 . C24 H241 119.732 no
C25 . C24 H241 119.703 no
O5 . C25 C24 118.0(3) yes
O5 . C25 C26 123.1(3) yes
C24 . C25 C26 119.0(3) yes
C25 . C26 C27 120.4(3) yes
C25 . C26 H261 119.763 no
C27 . C26 H261 119.878 no
C26 . C27 C22 120.6(3) yes
C26 . C27 H271 119.689 no
C22 . C27 H271 119.665 no
O6 . C28 C29 122.8(4) yes
O6 . C28 C30 118.3(5) yes
C29 . C28 C30 118.9(4) yes
C30 2_756 C29 C28 120.9(4) yes
C30 2_756 C29 H291 119.616 no
C28 . C29 H291 119.519 no
C29 2_756 C30 C28 120.2(4) yes
C29 2_756 C30 H301 119.864 no
C28 . C30 H301 119.900 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C7 . 1.327(4) yes
N1 C8 . 1.457(4) yes
N1 C10 . 1.468(4) yes
N2 C12 . 1.316(4) yes
N2 C13 . 1.472(5) yes
N2 C15 . 1.542(6) yes
N3 C17 . 1.324(4) yes
N3 C18 . 1.467(4) yes
N3 C20 . 1.476(4) yes
O1 C7 . 1.238(4) yes
O2 C12 . 1.235(4) yes
O3 C17 . 1.240(4) yes
O4 C22 . 1.365(4) yes
O4 H4 . 0.87(5) no
O5 C25 . 1.376(4) yes
O5 H5 . 0.96(6) no
O6 C28 . 1.375(5) yes
O6 H6 . 0.93(6) no
C1 C2 . 1.393(4) yes
C1 C6 . 1.386(4) yes
C1 C7 . 1.498(4) yes
C2 C3 . 1.390(4) yes
C2 H21 . 0.949 no
C3 C4 . 1.385(4) yes
C3 C12 . 1.501(4) yes
C4 C5 . 1.389(4) yes
C4 H41 . 0.949 no
C5 C6 . 1.386(4) yes
C5 C17 . 1.507(4) yes
C6 H61 . 0.950 no
C8 C9 . 1.499(6) yes
C8 H81 . 0.950 no
C8 H82 . 0.950 no
C9 H91 . 0.950 no
C9 H92 . 0.950 no
C9 H93 . 0.950 no
C10 C11 . 1.491(7) yes
C10 H101 . 0.950 no
C10 H102 . 0.949 no
C11 H111 . 0.949 no
C11 H112 . 0.952 no
C11 H113 . 0.951 no
C13 C14 . 1.358(8) yes
C13 H131 . 0.950 no
C13 H132 . 0.951 no
C14 H141 . 0.949 no
C14 H142 . 0.949 no
C14 H143 . 0.949 no
C15 C16 . 1.411(8) yes
C15 H151 . 0.954 no
C15 H152 . 0.955 no
C16 H161 . 0.946 no
C16 H162 . 0.951 no
C16 H163 . 0.947 no
C18 C19 . 1.498(6) yes
C18 H181 . 0.949 no
C18 H182 . 0.950 no
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C19 H193 . 0.951 no
C20 C21 . 1.485(6) yes
C20 H201 . 0.947 no
C20 H202 . 0.951 no
C21 H211 . 0.951 no
C21 H212 . 0.950 no
C21 H213 . 0.949 no
C22 C23 . 1.362(5) yes
C22 C27 . 1.372(5) yes
C23 C24 . 1.377(5) yes
C23 H231 . 0.950 no
C24 C25 . 1.375(5) yes
C24 H241 . 0.950 no
C25 C26 . 1.363(5) yes
C26 C27 . 1.378(5) yes
C26 H261 . 0.950 no
C27 H271 . 0.950 no
C28 C29 . 1.373(6) yes
C28 C30 . 1.383(6) yes
C29 C30 2_756 1.386(6) yes
C29 H291 . 0.949 no
C30 H301 . 0.949 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145679
