#------------------------------------------------------------------------------
#$Date: 2022-05-07 03:01:35 +0300 (Sat, 07 May 2022) $
#$Revision: 275163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/08/7050810.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_7050810
loop_
_publ_author_name
'Tanaka, Koichi'
'Asami, Masaya'
'Scott, Janet L.'
_publ_section_title
;
 A novel chromogenic host compound that shows sensitive color change
 upon inclusion crystallization
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              378
_journal_page_last               380
_journal_paper_doi               10.1039/b111359c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C42 H30 O2 . 2(C3 H7 N O)'
_chemical_formula_sum            'C48 H44 N4 O4'
_chemical_formula_weight         740.87
_chemical_name_systematic
; 
3-{4-[4-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl}-1,1-diphenyl-
prop-2-yn-1-ol DMF solvate
;
_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                102.6980(10)
_cell_angle_beta                 93.4710(10)
_cell_angle_gamma                97.4730(10)
_cell_formula_units_Z            2
_cell_length_a                   8.83450(10)
_cell_length_b                   12.12230(10)
_cell_length_c                   19.11560(10)
_cell_measurement_temperature    123(2)
_cell_volume                     1971.72(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19898
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dichroic red / orange'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tabular crystals'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0584
_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)+(0.0453P)²+0.7368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                6076
_reflns_number_total             9498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111359c.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050810
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1' O 0.06525(15) 0.97013(11) 0.11830(7) 0.0245(3) Uani 1 1 d . . .
O1 O -0.46478(16) 1.55674(12) 0.75434(7) 0.0263(3) Uani 1 1 d . . .
N1 N -0.01027(17) 1.03705(13) 0.48232(9) 0.0234(3) Uani 1 1 d . . .
N1' N -0.51289(18) 1.02153(14) 0.47356(8) 0.0257(4) Uani 1 1 d . . .
C8 C -0.4138(2) 1.45636(16) 0.63855(10) 0.0237(4) Uani 1 1 d . . .
C7 C -0.3490(2) 1.38188(16) 0.60745(10) 0.0239(4) Uani 1 1 d . . .
C9 C -0.4767(2) 1.55670(15) 0.67961(10) 0.0209(4) Uani 1 1 d . . .
C20' C -0.0986(2) 0.79133(15) 0.05957(10) 0.0211(4) Uani 1 1 d . . .
C10' C 0.1479(2) 0.80206(15) 0.13866(10) 0.0217(4) Uani 1 1 d . . .
C7' C -0.1620(2) 0.88972(16) 0.23959(10) 0.0236(4) Uani 1 1 d . . .
C4' C -0.2566(2) 0.91717(16) 0.29811(10) 0.0233(4) Uani 1 1 d . . .
C1 C -0.0925(2) 1.12363(15) 0.51745(10) 0.0211(4) Uani 1 1 d . . .
C9' C 0.0056(2) 0.85876(15) 0.12637(10) 0.0206(4) Uani 1 1 d . . .
C20 C -0.6447(2) 1.55703(16) 0.65346(10) 0.0217(4) Uani 1 1 d . . .
C3 C -0.2317(2) 1.27684(16) 0.50340(10) 0.0242(4) Uani 1 1 d . . .
H3 H -0.2696 1.3227 0.4739 0.029 Uiso 1 1 calc R . .
C5 C -0.2062(2) 1.22570(16) 0.61811(11) 0.0274(4) Uani 1 1 d . . .
H5 H -0.2256 1.2379 0.6674 0.033 Uiso 1 1 calc R . .
C2' C -0.3629(2) 0.87950(17) 0.40562(10) 0.0254(4) Uani 1 1 d . . .
H2' H -0.3753 0.8333 0.4397 0.031 Uiso 1 1 calc R . .
C6 C -0.1218(2) 1.14131(16) 0.58950(11) 0.0279(4) Uani 1 1 d . . .
H6 H -0.0837 1.0954 0.6189 0.033 Uiso 1 1 calc R . .
C10 C -0.3737(2) 1.66367(15) 0.67037(10) 0.0214(4) Uani 1 1 d . . .
C8' C -0.0845(2) 0.87130(16) 0.19044(10) 0.0235(4) Uani 1 1 d . . .
C4 C -0.2637(2) 1.29362(15) 0.57517(10) 0.0224(4) Uani 1 1 d . . .
C21' C -0.0780(2) 0.81818(17) -0.00685(10) 0.0283(4) Uani 1 1 d . . .
H21' H -0.0044 0.8812 -0.0097 0.034 Uiso 1 1 calc R . .
C3' C -0.2775(2) 0.84886(17) 0.34795(10) 0.0259(4) Uani 1 1 d . . .
H3' H -0.2326 0.7807 0.3422 0.031 Uiso 1 1 calc R . .
C14 C -0.2006(2) 1.83757(17) 0.72015(12) 0.0346(5) Uani 1 1 d . . .
H14 H -0.1499 1.8922 0.7610 0.042 Uiso 1 1 calc R . .
C1' C -0.4308(2) 0.97907(16) 0.41344(10) 0.0242(4) Uani 1 1 d . . .
C11' C 0.2349(2) 0.83540(17) 0.20451(10) 0.0255(4) Uani 1 1 d . . .
H11' H 0.2008 0.8879 0.2428 0.031 Uiso 1 1 calc R . .
C2 C -0.1447(2) 1.19336(15) 0.47508(10) 0.0232(4) Uani 1 1 d . . .
H2 H -0.1205 1.1836 0.4266 0.028 Uiso 1 1 calc R . .
C15 C -0.2994(2) 1.74410(16) 0.72953(11) 0.0280(4) Uani 1 1 d . . .
H15 H -0.3161 1.7353 0.7767 0.034 Uiso 1 1 calc R . .
C6' C -0.4187(2) 1.04345(17) 0.36210(10) 0.0277(4) Uani 1 1 d . . .
H6' H -0.4709 1.1079 0.3658 0.033 Uiso 1 1 calc R . .
C11 C -0.3502(2) 1.67950(17) 0.60136(11) 0.0270(4) Uani 1 1 d . . .
H11 H -0.4021 1.6260 0.5603 0.032 Uiso 1 1 calc R . .
C5' C -0.3301(2) 1.01389(17) 0.30522(10) 0.0273(4) Uani 1 1 d . . .
H5' H -0.3195 1.0597 0.2709 0.033 Uiso 1 1 calc R . .
C25' C -0.2077(2) 0.69986(16) 0.06308(11) 0.0281(4) Uani 1 1 d . . .
H25' H -0.2241 0.6814 0.1081 0.034 Uiso 1 1 calc R . .
C12 C -0.2520(2) 1.77248(17) 0.59272(12) 0.0313(5) Uani 1 1 d . . .
H12 H -0.2364 1.7825 0.5456 0.038 Uiso 1 1 calc R . .
C15' C 0.1996(2) 0.72569(17) 0.08324(11) 0.0299(5) Uani 1 1 d . . .
H15' H 0.1411 0.7012 0.0378 0.036 Uiso 1 1 calc R . .
C13 C -0.1754(2) 1.85175(17) 0.65203(12) 0.0323(5) Uani 1 1 d . . .
H13 H -0.1065 1.9151 0.6457 0.039 Uiso 1 1 calc R . .
C21 C -0.7184(2) 1.64626(17) 0.68782(11) 0.0299(5) Uani 1 1 d . . .
H21 H -0.6628 1.7068 0.7242 0.036 Uiso 1 1 calc R . .
C25 C -0.7265(2) 1.47033(17) 0.60002(11) 0.0281(4) Uani 1 1 d . . .
H25 H -0.6772 1.4096 0.5760 0.034 Uiso 1 1 calc R . .
C23' C -0.2708(2) 0.66161(19) -0.06513(12) 0.0367(5) Uani 1 1 d . . .
H23' H -0.3285 0.6167 -0.1077 0.044 Uiso 1 1 calc R . .
C12' C 0.3710(2) 0.79355(18) 0.21553(12) 0.0308(5) Uani 1 1 d . . .
H12' H 0.4284 0.8165 0.2613 0.037 Uiso 1 1 calc R . .
C13' C 0.4233(2) 0.71815(18) 0.15981(12) 0.0336(5) Uani 1 1 d . . .
H13' H 0.5171 0.6900 0.1669 0.040 Uiso 1 1 calc R . .
C22' C -0.1640(2) 0.75367(19) -0.06847(11) 0.0349(5) Uani 1 1 d . . .
H22' H -0.1496 0.7728 -0.1134 0.042 Uiso 1 1 calc R . .
C14' C 0.3377(2) 0.68475(19) 0.09433(12) 0.0365(5) Uani 1 1 d . . .
H14' H 0.3729 0.6331 0.0560 0.044 Uiso 1 1 calc R . .
C24' C -0.2934(2) 0.63518(19) 0.00042(12) 0.0356(5) Uani 1 1 d . . .
H24' H -0.3678 0.5724 0.0029 0.043 Uiso 1 1 calc R . .
C24 C -0.8814(2) 1.4717(2) 0.58121(13) 0.0379(5) Uani 1 1 d . . .
H24 H -0.9370 1.4120 0.5444 0.046 Uiso 1 1 calc R . .
C22 C -0.8723(2) 1.6469(2) 0.66911(13) 0.0371(5) Uani 1 1 d . . .
H22 H -0.9221 1.7076 0.6929 0.044 Uiso 1 1 calc R . .
C23 C -0.9537(2) 1.5594(2) 0.61589(13) 0.0414(6) Uani 1 1 d . . .
H23 H -1.0593 1.5598 0.6033 0.050 Uiso 1 1 calc R . .
H1O H -0.541(3) 1.507(2) 0.7640(13) 0.045(7) Uiso 1 1 d . . .
H1'O H -0.017(3) 1.008(2) 0.1150(14) 0.057(8) Uiso 1 1 d . . .
O1B O 0.82496(16) 0.08435(13) 0.10873(10) 0.0453(4) Uani 1 1 d . . .
N1B N 0.56756(19) 0.08052(16) 0.09658(11) 0.0392(5) Uani 1 1 d . . .
C1B C 0.6935(2) 0.03662(19) 0.10877(12) 0.0351(5) Uani 1 1 d . . .
H1B H 0.6813 -0.0376 0.1183 0.042 Uiso 1 1 calc R . .
C2B C 0.4150(2) 0.0223(2) 0.10123(14) 0.0446(6) Uani 1 1 d . . .
H2B1 H 0.4223 -0.0544 0.1085 0.067 Uiso 1 1 calc R . .
H2B2 H 0.3509 0.0162 0.0565 0.067 Uiso 1 1 calc R . .
H2B3 H 0.3689 0.0659 0.1418 0.067 Uiso 1 1 calc R . .
C3B C 0.5783(3) 0.1932(2) 0.0809(2) 0.0695(10) Uani 1 1 d . . .
H3B1 H 0.5588 0.2489 0.1238 0.104 Uiso 1 1 calc R . .
H3B2 H 0.5021 0.1915 0.0411 0.104 Uiso 1 1 calc R . .
H3B3 H 0.6812 0.2151 0.0674 0.104 Uiso 1 1 calc R . .
C1A C -0.8455(3) 1.4311(2) 0.77179(14) 0.0430(6) Uani 1 1 d . A 1
H1A H -0.8814 1.3921 0.7237 0.052 Uiso 1 1 calc R A 1
C2A C -1.0983(2) 1.4853(2) 0.78188(12) 0.0362(5) Uani 1 1 d . A 1
H2A1 H -1.1147 1.4400 0.7321 0.054 Uiso 1 1 calc R A 1
H2A2 H -1.1144 1.5641 0.7829 0.054 Uiso 1 1 calc R A 1
H2A3 H -1.1710 1.4521 0.8111 0.054 Uiso 1 1 calc R A 1
C3A C -0.8998(4) 1.5491(2) 0.88462(17) 0.0740(10) Uani 1 1 d . A 1
H3A1 H -0.9674 1.5183 0.9168 0.111 Uiso 1 1 calc R A 1
H3A2 H -0.9097 1.6297 0.8882 0.111 Uiso 1 1 calc R A 1
H3A3 H -0.7934 1.5426 0.8986 0.111 Uiso 1 1 calc R A 1
N1A N -0.94292(19) 1.48481(14) 0.81081(10) 0.0327(4) Uani 1 1 d . A 1
O1A O -0.7119(4) 1.4269(3) 0.7921(2) 0.0283(9) Uiso 0.60 1 d P A 1
O1AB O -0.6937(8) 1.4601(7) 0.8127(4) 0.0203(19) Uiso 0.20 1 d P B 2
O1AA O -0.7217(9) 1.3983(7) 0.7704(4) 0.021(2) Uiso 0.20 1 d P C 3
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'
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
_geom_angle_publ_flag
N1 N1 C1 114.02(19) 2_576 . ?
N1' N1' C1' 113.21(19) 2_476 . ?
C7 C8 C9 173.5(2) . . ?
C8 C7 C4 175.6(2) . . ?
O1 C9 C8 109.50(14) . . ?
O1 C9 C10 107.52(15) . . ?
C8 C9 C10 106.75(14) . . ?
O1 C9 C20 109.69(14) . . ?
C8 C9 C20 112.04(15) . . ?
C10 C9 C20 111.19(14) . . ?
C25' C20' C21' 119.17(18) . . ?
C25' C20' C9' 121.23(17) . . ?
C21' C20' C9' 119.51(17) . . ?
C11' C10' C15' 118.70(16) . . ?
C11' C10' C9' 119.52(16) . . ?
C15' C10' C9' 121.51(17) . . ?
C8' C7' C4' 177.2(2) . . ?
C5' C4' C3' 118.91(16) . . ?
C5' C4' C7' 119.49(17) . . ?
C3' C4' C7' 121.60(16) . . ?
C6 C1 C2 119.89(16) . . ?
C6 C1 N1 124.23(16) . . ?
C2 C1 N1 115.88(16) . . ?
O1' C9' C8' 108.58(14) . . ?
O1' C9' C20' 111.17(14) . . ?
C8' C9' C20' 109.24(15) . . ?
O1' C9' C10' 104.87(14) . . ?
C8' C9' C10' 110.88(15) . . ?
C20' C9' C10' 112.01(14) . . ?
C25 C20 C21 119.22(17) . . ?
C25 C20 C9 122.68(16) . . ?
C21 C20 C9 118.03(17) . . ?
C2 C3 C4 120.03(17) . . ?
C6 C5 C4 120.60(18) . . ?
C3' C2' C1' 119.54(18) . . ?
C5 C6 C1 119.84(17) . . ?
C15 C10 C11 118.96(18) . . ?
C15 C10 C9 121.04(17) . . ?
C11 C10 C9 119.97(17) . . ?
C7' C8' C9' 173.72(19) . . ?
C3 C4 C5 119.29(16) . . ?
C3 C4 C7 121.88(16) . . ?
C5 C4 C7 118.78(17) . . ?
C22' C21' C20' 120.4(2) . . ?
C2' C3' C4' 120.71(17) . . ?
C13 C14 C15 120.5(2) . . ?
C6' C1' C2' 120.20(17) . . ?
C6' C1' N1' 116.20(16) . . ?
C2' C1' N1' 123.59(17) . . ?
C10' C11' C12' 121.13(18) . . ?
C3 C2 C1 120.28(18) . . ?
C10 C15 C14 120.34(19) . . ?
C1' C6' C5' 119.99(17) . . ?
C12 C11 C10 120.18(19) . . ?
C6' C5' C4' 120.46(18) . . ?
C20' C25' C24' 119.87(19) . . ?
C11 C12 C13 120.73(19) . . ?
C10' C15' C14' 119.98(19) . . ?
C14 C13 C12 119.23(19) . . ?
C22 C21 C20 120.2(2) . . ?
C20 C25 C24 120.28(19) . . ?
C24' C23' C22' 119.6(2) . . ?
C11' C12' C13' 120.06(19) . . ?
C14' C13' C12' 119.17(18) . . ?
C23' C22' C21' 120.4(2) . . ?
C13' C14' C15' 120.95(19) . . ?
C23' C24' C25' 120.5(2) . . ?
C23 C24 C25 120.2(2) . . ?
C23 C22 C21 120.2(2) . . ?
C24 C23 C22 119.88(19) . . ?
C1B N1B C3B 120.21(19) . . ?
C1B N1B C2B 122.51(18) . . ?
C3B N1B C2B 117.23(18) . . ?
O1B C1B N1B 125.1(2) . . ?
O1A C1A N1A 125.7(3) . . ?
C1A N1A C2A 121.7(2) . . ?
C1A N1A C3A 122.0(2) . . ?
C2A N1A C3A 116.36(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1' C9' 1.429(2) . ?
O1 C9 1.426(2) . ?
N1 N1 1.262(3) 2_576 ?
N1 C1 1.424(2) . ?
N1' N1' 1.257(3) 2_476 ?
N1' C1' 1.432(2) . ?
C8 C7 1.198(3) . ?
C8 C9 1.487(3) . ?
C7 C4 1.439(2) . ?
C9 C10 1.534(3) . ?
C9 C20 1.539(2) . ?
C20' C25' 1.388(3) . ?
C20' C21' 1.395(3) . ?
C20' C9' 1.532(3) . ?
C10' C11' 1.385(3) . ?
C10' C15' 1.388(3) . ?
C10' C9' 1.539(2) . ?
C7' C8' 1.194(3) . ?
C7' C4' 1.443(3) . ?
C4' C5' 1.398(3) . ?
C4' C3' 1.398(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.393(2) . ?
C9' C8' 1.491(2) . ?
C20 C25 1.383(3) . ?
C20 C21 1.395(3) . ?
C3 C2 1.386(2) . ?
C3 C4 1.394(3) . ?
C5 C6 1.380(3) . ?
C5 C4 1.402(3) . ?
C2' C3' 1.384(3) . ?
C2' C1' 1.400(3) . ?
C10 C15 1.385(3) . ?
C10 C11 1.398(3) . ?
C21' C22' 1.382(3) . ?
C14 C13 1.378(3) . ?
C14 C15 1.389(3) . ?
C1' C6' 1.383(3) . ?
C11' C12' 1.386(3) . ?
C6' C5' 1.388(3) . ?
C11 C12 1.377(3) . ?
C25' C24' 1.395(3) . ?
C12 C13 1.388(3) . ?
C15' C14' 1.398(3) . ?
C21 C22 1.387(3) . ?
C25 C24 1.396(3) . ?
C23' C24' 1.379(3) . ?
C23' C22' 1.380(3) . ?
C12' C13' 1.387(3) . ?
C13' C14' 1.373(3) . ?
C24 C23 1.377(3) . ?
C22 C23 1.384(3) . ?
O1B C1B 1.228(3) . ?
N1B C1B 1.324(3) . ?
N1B C3B 1.454(3) . ?
N1B C2B 1.456(3) . ?
C1A O1A 1.230(4) . ?
C1A N1A 1.316(3) . ?
C2A N1A 1.450(3) . ?
C3A N1A 1.455(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C8 C7 C4 50(4) . . . . ?
C7 C8 C9 O1 -81.5(17) . . . . ?
C7 C8 C9 C10 34.7(18) . . . . ?
C7 C8 C9 C20 156.6(17) . . . . ?
C8' C7' C4' C5' 7(4) . . . . ?
C8' C7' C4' C3' -173(4) . . . . ?
N1 N1 C1 C6 12.6(3) 2_576 . . . ?
N1 N1 C1 C2 -167.5(2) 2_576 . . . ?
C25' C20' C9' O1' -158.18(15) . . . . ?
C21' C20' C9' O1' 25.4(2) . . . . ?
C25' C20' C9' C8' -38.4(2) . . . . ?
C21' C20' C9' C8' 145.15(16) . . . . ?
C25' C20' C9' C10' 84.9(2) . . . . ?
C21' C20' C9' C10' -91.61(19) . . . . ?
C11' C10' C9' O1' 74.3(2) . . . . ?
C15' C10' C9' O1' -99.7(2) . . . . ?
C11' C10' C9' C8' -42.7(2) . . . . ?
C15' C10' C9' C8' 143.29(18) . . . . ?
C11' C10' C9' C20' -165.06(16) . . . . ?
C15' C10' C9' C20' 21.0(2) . . . . ?
O1 C9 C20 C25 -119.26(19) . . . . ?
C8 C9 C20 C25 2.6(2) . . . . ?
C10 C9 C20 C25 121.94(19) . . . . ?
O1 C9 C20 C21 57.7(2) . . . . ?
C8 C9 C20 C21 179.55(17) . . . . ?
C10 C9 C20 C21 -61.1(2) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
N1 C1 C6 C5 -178.27(18) . . . . ?
O1 C9 C10 C15 -5.0(2) . . . . ?
C8 C9 C10 C15 -122.38(18) . . . . ?
C20 C9 C10 C15 115.14(18) . . . . ?
O1 C9 C10 C11 173.20(15) . . . . ?
C8 C9 C10 C11 55.8(2) . . . . ?
C20 C9 C10 C11 -66.7(2) . . . . ?
C4' C7' C8' C9' -14(6) . . . . ?
O1' C9' C8' C7' 41.1(19) . . . . ?
C20' C9' C8' C7' -80.2(19) . . . . ?
C10' C9' C8' C7' 155.9(18) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C7 177.82(18) . . . . ?
C6 C5 C4 C3 -1.4(3) . . . . ?
C6 C5 C4 C7 -179.01(18) . . . . ?
C8 C7 C4 C3 -144(3) . . . . ?
C8 C7 C4 C5 34(3) . . . . ?
C25' C20' C21' C22' -0.7(3) . . . . ?
C9' C20' C21' C22' 175.83(16) . . . . ?
C1' C2' C3' C4' 0.9(3) . . . . ?
C5' C4' C3' C2' -3.4(3) . . . . ?
C7' C4' C3' C2' 176.98(18) . . . . ?
C3' C2' C1' C6' 3.0(3) . . . . ?
C3' C2' C1' N1' -175.94(17) . . . . ?
N1' N1' C1' C6' -162.5(2) 2_476 . . . ?
N1' N1' C1' C2' 16.5(3) 2_476 . . . ?
C15' C10' C11' C12' -0.2(3) . . . . ?
C9' C10' C11' C12' -174.36(17) . . . . ?
C4 C3 C2 C1 1.9(3) . . . . ?
C6 C1 C2 C3 -3.0(3) . . . . ?
N1 C1 C2 C3 177.15(17) . . . . ?
C11 C10 C15 C14 -1.4(3) . . . . ?
C9 C10 C15 C14 176.80(16) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
C2' C1' C6' C5' -4.5(3) . . . . ?
N1' C1' C6' C5' 174.56(18) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C9 C10 C11 C12 -176.81(16) . . . . ?
C1' C6' C5' C4' 2.0(3) . . . . ?
C3' C4' C5' C6' 1.9(3) . . . . ?
C7' C4' C5' C6' -178.43(18) . . . . ?
C21' C20' C25' C24' 1.0(3) . . . . ?
C9' C20' C25' C24' -175.50(16) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11' C10' C15' C14' -0.5(3) . . . . ?
C9' C10' C15' C14' 173.48(18) . . . . ?
C15 C14 C13 C12 1.1(3) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C25 C20 C21 C22 0.9(3) . . . . ?
C9 C20 C21 C22 -176.23(18) . . . . ?
C21 C20 C25 C24 -0.6(3) . . . . ?
C9 C20 C25 C24 176.35(18) . . . . ?
C10' C11' C12' C13' 0.9(3) . . . . ?
C11' C12' C13' C14' -0.8(3) . . . . ?
C24' C23' C22' C21' 1.1(3) . . . . ?
C20' C21' C22' C23' -0.3(3) . . . . ?
C12' C13' C14' C15' 0.1(3) . . . . ?
C10' C15' C14' C13' 0.6(3) . . . . ?
C22' C23' C24' C25' -0.8(3) . . . . ?
C20' C25' C24' C23' -0.2(3) . . . . ?
C20 C25 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C25 C24 C23 C22 0.6(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C3B N1B C1B O1B 0.6(4) . . . . ?
C2B N1B C1B O1B -176.6(2) . . . . ?
O1A C1A N1A C2A 179.7(3) . . . . ?
O1A C1A N1A C3A 1.1(4) . . . . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T21:20:00+03:00
'Updated bibliographic information.'
2 'Vaitkus, Antanas' 2022-05-07T03:00:00+03:00
;
 Replaced the '&#x00A5;' sequences with backslash symbols ('\')
 in multiple data values.
;
