#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052583.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_7052583
loop_
_publ_author_name
'Collas, Alain'
'Borger, Roeland De'
'Amanova, Tatyana'
'Vande Velde, Christophe M. L.'
'Baeke, Jan K.'
'Dommisse, Roger'
'Alsenoy, Christian Van'
'Blockhuys, Frank'
_publ_section_title
;
 Asymmetrically substituted distyrylbenzenes and their polar crystal
 structures
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              649
_journal_paper_doi               10.1039/c0nj00732c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C25 H23 N O5'
_chemical_formula_sum            'C25 H23 N O5'
_chemical_formula_weight         417.44
_chemical_name_common
;(E,E)-1-(2-(4-nitrophenyl)ethenyl)-4-(2-(3,4,5-
trimethoxyphenyl)ethenyl)benzene
;
_chemical_name_systematic
;
(E,E)-1-[2-(4-nitrophenyl)ethenyl]-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
;
_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                117.42(2)
_cell_angle_beta                 92.26(2)
_cell_angle_gamma                93.52(2)
_cell_formula_units_Z            4
_cell_length_a                   10.221(2)
_cell_length_b                   15.239(3)
_cell_length_c                   15.762(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      17.67
_cell_measurement_theta_min      7.49
_cell_volume                     2168.8(9)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'ω/2θ 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  0.2356
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8388
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.0610
_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)+(0.0851P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                3340
_reflns_number_total             7906
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0NJ00732C.TXT
_cod_data_source_block           new
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2168.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052583
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
C1 C 0.3736(3) -0.0622(2) -0.1214(3) 0.0616(9) Uani 1 1 d . . .
C2 C 0.3170(3) -0.1116(3) -0.0749(3) 0.0661(10) Uani 1 1 d . . .
H2 H 0.2889 -0.0751 -0.0139 0.079 Uiso 1 1 calc R . .
C3 C 0.3018(3) -0.2138(3) -0.1177(3) 0.0668(10) Uani 1 1 d . . .
H3 H 0.2628 -0.2464 -0.0864 0.080 Uiso 1 1 calc R . .
C4 C 0.3448(3) -0.2666(2) -0.2069(3) 0.0619(9) Uani 1 1 d . . .
C5 C 0.4012(4) -0.2201(3) -0.2537(3) 0.0873(12) Uani 1 1 d . . .
H5 H 0.4296 -0.2569 -0.3145 0.105 Uiso 1 1 calc R . .
C6 C 0.4159(4) -0.1187(3) -0.2109(3) 0.0845(12) Uani 1 1 d . . .
H6 H 0.4555 -0.0872 -0.2429 0.101 Uiso 1 1 calc R . .
C7 C 0.3915(4) 0.0467(3) -0.0804(3) 0.0727(10) Uani 1 1 d . . .
H7 H 0.4364 0.0706 -0.1168 0.087 Uiso 1 1 calc R . .
C8 C 0.3535(3) 0.1135(3) -0.0010(3) 0.0699(10) Uani 1 1 d . . .
H8 H 0.3061 0.0906 0.0351 0.084 Uiso 1 1 calc R . .
C11 C 0.3771(3) 0.2220(2) 0.0388(3) 0.0618(9) Uani 1 1 d . . .
C12 C 0.4506(4) 0.2674(3) -0.0045(3) 0.0736(10) Uani 1 1 d . . .
H12 H 0.4849 0.2284 -0.0626 0.088 Uiso 1 1 calc R . .
C13 C 0.4740(4) 0.3697(3) 0.0371(3) 0.0743(11) Uani 1 1 d . . .
H13 H 0.5241 0.3979 0.0064 0.089 Uiso 1 1 calc R . .
C14 C 0.4246(3) 0.4308(2) 0.1229(3) 0.0631(9) Uani 1 1 d . . .
C15 C 0.3507(3) 0.3854(3) 0.1658(3) 0.0694(10) Uani 1 1 d . . .
H15 H 0.3159 0.4241 0.2238 0.083 Uiso 1 1 calc R . .
C16 C 0.3279(4) 0.2837(3) 0.1237(3) 0.0710(10) Uani 1 1 d . . .
H16 H 0.2769 0.2556 0.1541 0.085 Uiso 1 1 calc R . .
C17 C 0.4537(4) 0.5390(3) 0.1638(3) 0.0694(10) Uani 1 1 d . . .
H17 H 0.5255 0.5609 0.1418 0.083 Uiso 1 1 calc R . .
C18 C 0.3889(4) 0.6079(2) 0.2281(3) 0.0658(10) Uani 1 1 d . . .
H18 H 0.3209 0.5862 0.2534 0.079 Uiso 1 1 calc R . .
C21 C 0.4132(4) 0.7170(2) 0.2645(2) 0.0602(9) Uani 1 1 d . . .
C22 C 0.5312(4) 0.7594(2) 0.2545(2) 0.0645(10) Uani 1 1 d . . .
H22 H 0.6001 0.7205 0.2286 0.077 Uiso 1 1 calc R . .
C23 C 0.5458(3) 0.8611(2) 0.2836(2) 0.0590(9) Uani 1 1 d . . .
C24 C 0.4426(3) 0.9190(2) 0.3223(2) 0.0551(8) Uani 1 1 d . . .
C25 C 0.3264(3) 0.8757(2) 0.3335(2) 0.0583(9) Uani 1 1 d . . .
C26 C 0.3115(3) 0.7745(2) 0.3064(2) 0.0597(9) Uani 1 1 d . . .
H26 H 0.2344 0.7460 0.3164 0.072 Uiso 1 1 calc R . .
C30 C 0.7682(4) 0.8582(3) 0.2406(3) 0.0966(14) Uani 1 1 d . . .
H30A H 0.7985 0.8330 0.2828 0.145 Uiso 1 1 calc R . .
H30B H 0.8369 0.9019 0.2368 0.145 Uiso 1 1 calc R . .
H30C H 0.7449 0.8039 0.1779 0.145 Uiso 1 1 calc R . .
C40 C 0.4968(5) 1.0832(3) 0.4408(3) 0.0996(14) Uani 1 1 d . . .
H40A H 0.4263 1.0860 0.4802 0.149 Uiso 1 1 calc R . .
H40B H 0.5198 1.1482 0.4475 0.149 Uiso 1 1 calc R . .
H40C H 0.5718 1.0602 0.4605 0.149 Uiso 1 1 calc R . .
C50 C 0.1055(4) 0.8992(3) 0.3770(3) 0.0971(14) Uani 1 1 d . . .
H50A H 0.0710 0.8522 0.3134 0.146 Uiso 1 1 calc R . .
H50B H 0.0490 0.9520 0.4035 0.146 Uiso 1 1 calc R . .
H50C H 0.1101 0.8667 0.4165 0.146 Uiso 1 1 calc R . .
N1 N 0.3271(4) -0.3750(2) -0.2539(3) 0.0829(10) Uani 1 1 d . . .
O1 O 0.3736(4) -0.4211(2) -0.3294(3) 0.1223(12) Uani 1 1 d . . .
O2 O 0.2656(3) -0.4152(2) -0.2147(2) 0.1096(10) Uani 1 1 d . . .
O23 O 0.6564(2) 0.91115(16) 0.27639(18) 0.0766(7) Uani 1 1 d . . .
O24 O 0.4563(2) 1.01721(16) 0.34381(18) 0.0680(7) Uani 1 1 d . . .
O25 O 0.2327(3) 0.93866(17) 0.37336(19) 0.0779(7) Uani 1 1 d . . .
C91 C 0.0967(4) -0.2858(3) 0.0333(3) 0.0691(10) Uani 1 1 d . . .
C92 C -0.0010(4) -0.3290(3) -0.0419(3) 0.0854(12) Uani 1 1 d . . .
H92 H -0.0614 -0.2897 -0.0499 0.103 Uiso 1 1 calc R . .
C93 C -0.0096(4) -0.4295(3) -0.1047(3) 0.0827(12) Uani 1 1 d . . .
H93 H -0.0745 -0.4583 -0.1550 0.099 Uiso 1 1 calc R . .
C94 C 0.0801(4) -0.4850(3) -0.0904(3) 0.0681(10) Uani 1 1 d . . .
C95 C 0.1734(4) -0.4448(3) -0.0160(3) 0.0802(11) Uani 1 1 d . . .
H95 H 0.2313 -0.4849 -0.0067 0.096 Uiso 1 1 calc R . .
C96 C 0.1822(4) -0.3461(3) 0.0449(3) 0.0787(11) Uani 1 1 d . . .
H96 H 0.2472 -0.3188 0.0952 0.094 Uiso 1 1 calc R . .
C97 C 0.1173(4) -0.1779(3) 0.0980(3) 0.0808(11) Uani 1 1 d . . .
H97 H 0.1829 -0.1574 0.1476 0.097 Uiso 1 1 calc R . .
C98 C 0.0552(4) -0.1098(3) 0.0936(3) 0.0783(11) Uani 1 1 d . . .
H98 H -0.0139 -0.1307 0.0465 0.094 Uiso 1 1 calc R . .
C911 C 0.0808(4) -0.0012(2) 0.1551(3) 0.0651(10) Uani 1 1 d . . .
C912 C 0.1833(4) 0.0426(3) 0.2248(3) 0.0801(11) Uani 1 1 d . . .
H912 H 0.2406 0.0028 0.2353 0.096 Uiso 1 1 calc R . .
C913 C 0.2025(4) 0.1443(3) 0.2794(3) 0.0776(11) Uani 1 1 d . . .
H913 H 0.2727 0.1715 0.3258 0.093 Uiso 1 1 calc R . .
C914 C 0.1209(4) 0.2066(2) 0.2671(3) 0.0621(9) Uani 1 1 d . . .
C915 C 0.0196(4) 0.1621(3) 0.1954(3) 0.0721(10) Uani 1 1 d . . .
H915 H -0.0362 0.2019 0.1836 0.087 Uiso 1 1 calc R . .
C916 C -0.0006(4) 0.0608(3) 0.1412(3) 0.0765(11) Uani 1 1 d . . .
H916 H -0.0703 0.0335 0.0944 0.092 Uiso 1 1 calc R . .
C917 C 0.1459(4) 0.3142(3) 0.3250(3) 0.0727(10) Uani 1 1 d . . .
H917 H 0.2262 0.3367 0.3612 0.087 Uiso 1 1 calc R . .
C918 C 0.0693(4) 0.3824(3) 0.3323(3) 0.0785(11) Uani 1 1 d . . .
H918 H -0.0140 0.3602 0.3007 0.094 Uiso 1 1 calc R . .
C921 C 0.1004(4) 0.4909(2) 0.3852(2) 0.0679(10) Uani 1 1 d . . .
C922 C 0.2269(4) 0.5324(2) 0.4202(2) 0.0693(10) Uani 1 1 d . . .
H922 H 0.2940 0.4914 0.4125 0.083 Uiso 1 1 calc R . .
C923 C 0.2550(4) 0.6346(3) 0.4669(2) 0.0630(9) Uani 1 1 d . . .
C924 C 0.1557(4) 0.6955(3) 0.4787(3) 0.0684(10) Uani 1 1 d . . .
C925 C 0.0288(4) 0.6541(3) 0.4426(3) 0.0749(11) Uani 1 1 d . . .
C926 C 0.0018(4) 0.5521(3) 0.3960(3) 0.0785(11) Uani 1 1 d . . .
H926 H -0.0836 0.5247 0.3717 0.094 Uiso 1 1 calc R . .
C930 C 0.4864(4) 0.6251(3) 0.4801(3) 0.0992(14) Uani 1 1 d . . .
H31A H 0.4800 0.5806 0.5078 0.149 Uiso 1 1 calc R . .
H31B H 0.5661 0.6683 0.5056 0.149 Uiso 1 1 calc R . .
H31C H 0.4872 0.5875 0.4118 0.149 Uiso 1 1 calc R . .
C940 C 0.1432(4) 0.8531(3) 0.6113(3) 0.1040(15) Uani 1 1 d . . .
H41A H 0.0503 0.8574 0.6053 0.156 Uiso 1 1 calc R . .
H41B H 0.1880 0.9186 0.6400 0.156 Uiso 1 1 calc R . .
H41C H 0.1611 0.8222 0.6510 0.156 Uiso 1 1 calc R . .
C950 C -0.1893(4) 0.6837(4) 0.4149(4) 0.1218(18) Uani 1 1 d . . .
H51A H -0.1884 0.6425 0.3470 0.183 Uiso 1 1 calc R . .
H51B H -0.2411 0.7381 0.4268 0.183 Uiso 1 1 calc R . .
H51C H -0.2267 0.6453 0.4435 0.183 Uiso 1 1 calc R . .
N91 N 0.0757(5) -0.5917(3) -0.1575(3) 0.0978(12) Uani 1 1 d . . .
O91 O 0.1644(5) -0.6366(3) -0.1491(3) 0.1629(18) Uani 1 1 d . . .
O92 O -0.0177(4) -0.6283(2) -0.2178(3) 0.1281(13) Uani 1 1 d . . .
O923 O 0.3779(3) 0.68214(17) 0.50252(18) 0.0796(8) Uani 1 1 d . . .
O924 O 0.1877(3) 0.79634(17) 0.5201(2) 0.0854(8) Uani 1 1 d . . .
O925 O -0.0619(3) 0.7201(2) 0.4543(2) 0.1064(10) Uani 1 1 d . . .
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
C6 C1 C2 117.7(3) . . ?
C6 C1 C7 118.4(4) . . ?
C2 C1 C7 123.9(4) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 N1 119.3(4) . . ?
C3 C4 N1 119.5(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 C1 129.0(4) . . ?
C8 C7 H7 115.5 . . ?
C1 C7 H7 115.5 . . ?
C7 C8 C11 127.2(4) . . ?
C7 C8 H8 116.4 . . ?
C11 C8 H8 116.4 . . ?
C16 C11 C12 116.5(3) . . ?
C16 C11 C8 120.3(4) . . ?
C12 C11 C8 123.2(4) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 117.0(3) . . ?
C13 C14 C17 119.0(3) . . ?
C15 C14 C17 123.9(4) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C11 C16 C15 122.8(4) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C14 126.7(4) . . ?
C18 C17 H17 116.6 . . ?
C14 C17 H17 116.6 . . ?
C17 C18 C21 126.5(4) . . ?
C17 C18 H18 116.7 . . ?
C21 C18 H18 116.7 . . ?
C22 C21 C26 121.0(3) . . ?
C22 C21 C18 121.5(3) . . ?
C26 C21 C18 117.4(3) . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
O23 C23 C24 115.0(3) . . ?
O23 C23 C22 124.8(3) . . ?
C24 C23 C22 120.2(3) . . ?
O24 C24 C25 121.3(3) . . ?
O24 C24 C23 118.9(3) . . ?
C25 C24 C23 119.7(3) . . ?
O25 C25 C24 115.1(3) . . ?
O25 C25 C26 124.2(3) . . ?
C24 C25 C26 120.6(3) . . ?
C21 C26 C25 119.1(3) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
O23 C30 H30A 109.5 . . ?
O23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O24 C40 H40A 109.5 . . ?
O24 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O24 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O25 C50 H50A 109.5 . . ?
O25 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O25 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 N1 O2 122.7(4) . . ?
O1 N1 C4 119.0(4) . . ?
O2 N1 C4 118.3(4) . . ?
C23 O23 C30 118.7(3) . . ?
C24 O24 C40 114.7(3) . . ?
C25 O25 C50 119.0(3) . . ?
C96 C91 C92 118.2(3) . . ?
C96 C91 C97 118.3(4) . . ?
C92 C91 C97 123.5(4) . . ?
C93 C92 C91 121.0(4) . . ?
C93 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C94 C93 C92 117.9(4) . . ?
C94 C93 H93 121.0 . . ?
C92 C93 H93 121.0 . . ?
C95 C94 C93 121.9(4) . . ?
C95 C94 N91 118.9(4) . . ?
C93 C94 N91 119.2(4) . . ?
C94 C95 C96 119.9(4) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 121.0(4) . . ?
C95 C96 H96 119.5 . . ?
C91 C96 H96 119.5 . . ?
C98 C97 C91 127.3(4) . . ?
C98 C97 H97 116.3 . . ?
C91 C97 H97 116.3 . . ?
C97 C98 C911 127.3(4) . . ?
C97 C98 H98 116.3 . . ?
C911 C98 H98 116.3 . . ?
C912 C911 C916 117.4(3) . . ?
C912 C911 C98 123.9(4) . . ?
C916 C911 C98 118.7(4) . . ?
C911 C912 C913 121.2(4) . . ?
C911 C912 H912 119.4 . . ?
C913 C912 H912 119.4 . . ?
C914 C913 C912 121.9(4) . . ?
C914 C913 H913 119.1 . . ?
C912 C913 H913 119.1 . . ?
C913 C914 C915 116.6(3) . . ?
C913 C914 C917 120.3(4) . . ?
C915 C914 C917 123.1(3) . . ?
C916 C915 C914 121.8(4) . . ?
C916 C915 H915 119.1 . . ?
C914 C915 H915 119.1 . . ?
C915 C916 C911 121.1(4) . . ?
C915 C916 H916 119.4 . . ?
C911 C916 H916 119.4 . . ?
C918 C917 C914 128.0(4) . . ?
C918 C917 H917 116.0 . . ?
C914 C917 H917 116.0 . . ?
C917 C918 C921 127.2(4) . . ?
C917 C918 H918 116.4 . . ?
C921 C918 H918 116.4 . . ?
C922 C921 C926 119.3(3) . . ?
C922 C921 C918 121.4(4) . . ?
C926 C921 C918 119.2(4) . . ?
C921 C922 C923 120.6(4) . . ?
C921 C922 H922 119.7 . . ?
C923 C922 H922 119.7 . . ?
O923 C923 C924 115.6(3) . . ?
O923 C923 C922 124.6(3) . . ?
C924 C923 C922 119.8(4) . . ?
O924 C924 C923 118.6(4) . . ?
O924 C924 C925 121.6(4) . . ?
C923 C924 C925 119.7(3) . . ?
O925 C925 C926 124.5(4) . . ?
O925 C925 C924 115.5(3) . . ?
C926 C925 C924 120.1(4) . . ?
C921 C926 C925 120.5(4) . . ?
C921 C926 H926 119.7 . . ?
C925 C926 H926 119.7 . . ?
O923 C930 H31A 109.5 . . ?
O923 C930 H31B 109.5 . . ?
H31A C930 H31B 109.5 . . ?
O923 C930 H31C 109.5 . . ?
H31A C930 H31C 109.5 . . ?
H31B C930 H31C 109.5 . . ?
O924 C940 H41A 109.5 . . ?
O924 C940 H41B 109.5 . . ?
H41A C940 H41B 109.5 . . ?
O924 C940 H41C 109.5 . . ?
H41A C940 H41C 109.5 . . ?
H41B C940 H41C 109.5 . . ?
O925 C950 H51A 109.5 . . ?
O925 C950 H51B 109.5 . . ?
H51A C950 H51B 109.5 . . ?
O925 C950 H51C 109.5 . . ?
H51A C950 H51C 109.5 . . ?
H51B C950 H51C 109.5 . . ?
O91 N91 O92 124.9(4) . . ?
O91 N91 C94 117.6(5) . . ?
O92 N91 C94 117.5(5) . . ?
C923 O923 C930 118.5(3) . . ?
C924 O924 C940 116.4(3) . . ?
C925 O925 C950 118.6(3) . . ?
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
C1 C6 1.376(5) . ?
C1 C2 1.388(5) . ?
C1 C7 1.473(5) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(5) . ?
C4 N1 1.463(4) . ?
C5 C6 1.366(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.291(5) . ?
C7 H7 0.9300 . ?
C8 C11 1.473(5) . ?
C8 H8 0.9300 . ?
C11 C16 1.370(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) . ?
C14 C17 1.473(5) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.314(4) . ?
C17 H17 0.9300 . ?
C18 C21 1.489(4) . ?
C18 H18 0.9300 . ?
C21 C22 1.382(4) . ?
C21 C26 1.385(4) . ?
C22 C23 1.396(4) . ?
C22 H22 0.9300 . ?
C23 O23 1.362(4) . ?
C23 C24 1.390(4) . ?
C24 O24 1.370(4) . ?
C24 C25 1.381(4) . ?
C25 O25 1.355(4) . ?
C25 C26 1.394(4) . ?
C26 H26 0.9300 . ?
C30 O23 1.422(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C40 O24 1.415(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C50 O25 1.413(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
N1 O1 1.205(4) . ?
N1 O2 1.217(4) . ?
C91 C96 1.371(5) . ?
C91 C92 1.394(5) . ?
C91 C97 1.477(5) . ?
C92 C93 1.382(5) . ?
C92 H92 0.9300 . ?
C93 C94 1.365(5) . ?
C93 H93 0.9300 . ?
C94 C95 1.355(5) . ?
C94 N91 1.472(5) . ?
C95 C96 1.357(5) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 C98 1.276(5) . ?
C97 H97 0.9300 . ?
C98 C911 1.483(5) . ?
C98 H98 0.9300 . ?
C911 C912 1.377(5) . ?
C911 C916 1.380(5) . ?
C912 C913 1.379(5) . ?
C912 H912 0.9300 . ?
C913 C914 1.375(5) . ?
C913 H913 0.9300 . ?
C914 C915 1.388(5) . ?
C914 C917 1.462(5) . ?
C915 C916 1.374(4) . ?
C915 H915 0.9300 . ?
C916 H916 0.9300 . ?
C917 C918 1.306(5) . ?
C917 H917 0.9300 . ?
C918 C921 1.474(5) . ?
C918 H918 0.9300 . ?
C921 C922 1.378(5) . ?
C921 C926 1.378(5) . ?
C922 C923 1.388(4) . ?
C922 H922 0.9300 . ?
C923 O923 1.369(4) . ?
C923 C924 1.377(5) . ?
C924 O924 1.376(4) . ?
C924 C925 1.384(5) . ?
C925 O925 1.364(4) . ?
C925 C926 1.381(5) . ?
C926 H926 0.9300 . ?
C930 O923 1.406(4) . ?
C930 H31A 0.9600 . ?
C930 H31B 0.9600 . ?
C930 H31C 0.9600 . ?
C940 O924 1.406(4) . ?
C940 H41A 0.9600 . ?
C940 H41B 0.9600 . ?
C940 H41C 0.9600 . ?
C950 O925 1.386(5) . ?
C950 H51A 0.9600 . ?
C950 H51B 0.9600 . ?
C950 H51C 0.9600 . ?
N91 O91 1.207(5) . ?
N91 O92 1.226(5) . ?
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
C6 C1 C2 C3 -1.1(5) . . . . ?
C7 C1 C2 C3 179.3(3) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C4 N1 -178.9(3) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
N1 C4 C5 C6 178.9(4) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
C7 C1 C6 C5 -179.3(4) . . . . ?
C6 C1 C7 C8 176.0(4) . . . . ?
C2 C1 C7 C8 -4.4(6) . . . . ?
C1 C7 C8 C11 178.0(3) . . . . ?
C7 C8 C11 C16 178.7(4) . . . . ?
C7 C8 C11 C12 -2.7(6) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C8 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C12 C13 C14 C17 179.5(4) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C17 C14 C15 C16 -179.7(3) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
C8 C11 C16 C15 177.7(3) . . . . ?
C14 C15 C16 C11 0.7(6) . . . . ?
C13 C14 C17 C18 160.1(4) . . . . ?
C15 C14 C17 C18 -20.4(6) . . . . ?
C14 C17 C18 C21 -175.7(3) . . . . ?
C17 C18 C21 C22 -19.0(6) . . . . ?
C17 C18 C21 C26 159.1(4) . . . . ?
C26 C21 C22 C23 -2.6(5) . . . . ?
C18 C21 C22 C23 175.4(3) . . . . ?
C21 C22 C23 O23 -179.2(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
O23 C23 C24 O24 3.9(4) . . . . ?
C22 C23 C24 O24 -175.4(3) . . . . ?
O23 C23 C24 C25 -179.4(3) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
O24 C24 C25 O25 -4.5(4) . . . . ?
C23 C24 C25 O25 178.9(3) . . . . ?
O24 C24 C25 C26 176.5(3) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C22 C21 C26 C25 3.9(5) . . . . ?
C18 C21 C26 C25 -174.3(3) . . . . ?
O25 C25 C26 C21 178.7(3) . . . . ?
C24 C25 C26 C21 -2.5(5) . . . . ?
C5 C4 N1 O1 6.7(6) . . . . ?
C3 C4 N1 O1 -174.7(4) . . . . ?
C5 C4 N1 O2 -173.3(4) . . . . ?
C3 C4 N1 O2 5.2(5) . . . . ?
C24 C23 O23 C30 177.9(3) . . . . ?
C22 C23 O23 C30 -2.8(5) . . . . ?
C25 C24 O24 C40 86.9(4) . . . . ?
C23 C24 O24 C40 -96.5(4) . . . . ?
C24 C25 O25 C50 172.4(3) . . . . ?
C26 C25 O25 C50 -8.7(5) . . . . ?
C96 C91 C92 C93 -1.7(6) . . . . ?
C97 C91 C92 C93 175.1(4) . . . . ?
C91 C92 C93 C94 0.4(6) . . . . ?
C92 C93 C94 C95 1.6(6) . . . . ?
C92 C93 C94 N91 -178.4(3) . . . . ?
C93 C94 C95 C96 -2.3(6) . . . . ?
N91 C94 C95 C96 177.8(3) . . . . ?
C94 C95 C96 C91 0.9(6) . . . . ?
C92 C91 C96 C95 1.0(6) . . . . ?
C97 C91 C96 C95 -175.9(3) . . . . ?
C96 C91 C97 C98 174.0(4) . . . . ?
C92 C91 C97 C98 -2.7(7) . . . . ?
C91 C97 C98 C911 -176.2(4) . . . . ?
C97 C98 C911 C912 3.6(6) . . . . ?
C97 C98 C911 C916 -177.8(4) . . . . ?
C916 C911 C912 C913 0.9(6) . . . . ?
C98 C911 C912 C913 179.6(4) . . . . ?
C911 C912 C913 C914 0.0(6) . . . . ?
C912 C913 C914 C915 -1.3(6) . . . . ?
C912 C913 C914 C917 -178.8(4) . . . . ?
C913 C914 C915 C916 1.8(6) . . . . ?
C917 C914 C915 C916 179.2(3) . . . . ?
C914 C915 C916 C911 -0.9(6) . . . . ?
C912 C911 C916 C915 -0.4(6) . . . . ?
C98 C911 C916 C915 -179.2(3) . . . . ?
C913 C914 C917 C918 -169.4(4) . . . . ?
C915 C914 C917 C918 13.3(6) . . . . ?
C914 C917 C918 C921 -174.8(4) . . . . ?
C917 C918 C921 C922 11.7(6) . . . . ?
C917 C918 C921 C926 -171.3(4) . . . . ?
C926 C921 C922 C923 0.7(5) . . . . ?
C918 C921 C922 C923 177.8(3) . . . . ?
C921 C922 C923 O923 -178.9(3) . . . . ?
C921 C922 C923 C924 0.2(5) . . . . ?
O923 C923 C924 O924 3.0(5) . . . . ?
C922 C923 C924 O924 -176.2(3) . . . . ?
O923 C923 C924 C925 178.2(3) . . . . ?
C922 C923 C924 C925 -1.0(5) . . . . ?
O924 C924 C925 O925 -2.4(5) . . . . ?
C923 C924 C925 O925 -177.5(3) . . . . ?
O924 C924 C925 C926 175.8(4) . . . . ?
C923 C924 C925 C926 0.8(6) . . . . ?
C922 C921 C926 C925 -0.9(6) . . . . ?
C918 C921 C926 C925 -178.0(4) . . . . ?
O925 C925 C926 C921 178.2(4) . . . . ?
C924 C925 C926 C921 0.2(6) . . . . ?
C95 C94 N91 O91 -7.8(6) . . . . ?
C93 C94 N91 O91 172.3(4) . . . . ?
C95 C94 N91 O92 172.4(4) . . . . ?
C93 C94 N91 O92 -7.5(6) . . . . ?
C924 C923 O923 C930 -170.3(3) . . . . ?
C922 C923 O923 C930 8.8(5) . . . . ?
C923 C924 O924 C940 -112.0(4) . . . . ?
C925 C924 O924 C940 72.9(5) . . . . ?
C926 C925 O925 C950 -2.0(6) . . . . ?
C924 C925 O925 C950 176.2(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175975
