#------------------------------------------------------------------------------
#$Date: 2020-12-19 08:02:53 +0200 (Sat, 19 Dec 2020) $
#$Revision: 260012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241895.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_7241895
loop_
_publ_author_name
'Li, Zihan'
'Xu, Mengjie'
'Liu, Haodong'
'Wen, Qingshi'
'Fu, Jinqiu'
'Zhuang, Wei'
'Yang, Pengpeng'
'Wu, Jinglan'
'Ying, Hanjie'
_publ_section_title
;
 Monohydrate and anhydrate of nylon 5I monomer
 1,5-pentanediamine--isophthalate
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              44774
_journal_page_last               44784
_journal_paper_doi               10.1039/D0RA08767J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C13 H20 N2 O4'
_chemical_formula_weight         268.31
_chemical_melting_point          509.05
_chemical_name_common            1,5-diaminopentane-Isophthalate
_chemical_name_systematic        1,5-pentanediamine-Isophthalate
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-11-30 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.974(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4758(12)
_cell_length_b                   11.6629(11)
_cell_length_c                   18.8817(16)
_cell_measurement_reflns_used    1461
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.742
_cell_measurement_theta_min      2.752
_cell_volume                     2879.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14270
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.9668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white/transparent
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method
'Reaction Crystallization/Anti-solvent Crystallization'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0646
_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)+(0.0263P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                2581
_reflns_number_total             5066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra08767j2.cif
_cod_data_source_block           191125d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7241895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
N1 N 0.14026(17) -0.1579(2) 0.37970(12) 0.0490(7) Uani 1 1 d . . .
H1A H 0.1460 -0.1245 0.4229 0.073 Uiso 1 1 calc R . .
H1B H 0.1936 -0.2038 0.3818 0.073 Uiso 1 1 calc R . .
H1C H 0.0829 -0.1988 0.3683 0.073 Uiso 1 1 calc R . .
N2 N -0.04493(18) 0.3446(2) 0.47262(12) 0.0516(7) Uani 1 1 d . . .
H2A H -0.0450 0.4017 0.4414 0.077 Uiso 1 1 calc R . .
H2B H -0.0315 0.3721 0.5179 0.077 Uiso 1 1 calc R . .
H2C H -0.1060 0.3109 0.4623 0.077 Uiso 1 1 calc R . .
N3 N 0.41883(18) 0.6386(2) 0.58139(13) 0.0502(7) Uani 1 1 d . . .
H3A H 0.4267 0.6158 0.5381 0.075 Uiso 1 1 calc R . .
H3B H 0.4734 0.6786 0.6042 0.075 Uiso 1 1 calc R . .
H3C H 0.3633 0.6823 0.5752 0.075 Uiso 1 1 calc R . .
N4 N 0.49482(18) 0.1540(2) 0.53715(12) 0.0482(7) Uani 1 1 d . . .
H4A H 0.5512 0.1940 0.5561 0.072 Uiso 1 1 calc R . .
H4B H 0.4931 0.1361 0.4911 0.072 Uiso 1 1 calc R . .
H4C H 0.4948 0.0901 0.5629 0.072 Uiso 1 1 calc R . .
O1 O 0.40507(15) 0.55983(18) 0.43799(10) 0.0585(7) Uani 1 1 d . . .
O2 O 0.32755(15) 0.72617(19) 0.39856(11) 0.0572(6) Uani 1 1 d . . .
O3 O 0.08042(17) 0.72892(18) 0.15456(11) 0.0637(7) Uani 1 1 d . . .
O4 O 0.01636(15) 0.56442(17) 0.10160(10) 0.0546(6) Uani 1 1 d . . .
O5 O 0.47055(16) 0.95424(18) 0.89605(10) 0.0584(7) Uani 1 1 d . . .
O6 O 0.46263(16) 0.78876(19) 0.83468(11) 0.0584(6) Uani 1 1 d . . .
O7 O 0.24002(15) 0.76155(18) 0.57657(11) 0.0537(6) Uani 1 1 d . . .
O8 O 0.1785(2) 0.9251(2) 0.52242(12) 0.0957(10) Uani 1 1 d . . .
C1 C 0.3363(2) 0.6174(3) 0.39549(16) 0.0453(8) Uani 1 1 d . . .
C2 C 0.0705(2) 0.6218(3) 0.15450(16) 0.0418(8) Uani 1 1 d . . .
C3 C 0.2580(2) 0.5538(3) 0.33730(15) 0.0382(7) Uani 1 1 d . . .
C4 C 0.1997(2) 0.6128(2) 0.27644(15) 0.0379(7) Uani 1 1 d . . .
H4 H 0.2092 0.6912 0.2724 0.045 Uiso 1 1 calc R . .
C5 C 0.1278(2) 0.5563(2) 0.22195(14) 0.0361(7) Uani 1 1 d . . .
C6 C 0.1135(2) 0.4387(3) 0.23003(15) 0.0462(8) Uani 1 1 d . . .
H6 H 0.0646 0.3999 0.1950 0.055 Uiso 1 1 calc R . .
C7 C 0.1711(2) 0.3789(3) 0.28939(16) 0.0498(9) Uani 1 1 d . . .
H7 H 0.1615 0.3005 0.2936 0.060 Uiso 1 1 calc R . .
C8 C 0.2428(2) 0.4361(3) 0.34210(16) 0.0487(9) Uani 1 1 d . . .
H8 H 0.2816 0.3954 0.3815 0.058 Uiso 1 1 calc R . .
C9 C 0.4381(2) 0.8922(3) 0.83897(16) 0.0423(8) Uani 1 1 d . . .
C10 C 0.2266(2) 0.8694(3) 0.57672(17) 0.0504(9) Uani 1 1 d . . .
C11 C 0.3647(2) 0.9468(2) 0.77390(14) 0.0372(7) Uani 1 1 d . . .
C12 C 0.3336(2) 0.8878(2) 0.70760(15) 0.0391(8) Uani 1 1 d . . .
H12 H 0.3606 0.8155 0.7031 0.047 Uiso 1 1 calc R . .
C13 C 0.2630(2) 0.9349(3) 0.64788(14) 0.0386(8) Uani 1 1 d . . .
C14 C 0.2217(2) 1.0429(3) 0.65504(16) 0.0452(8) Uani 1 1 d . . .
H14 H 0.1744 1.0750 0.6159 0.054 Uiso 1 1 calc R . .
C15 C 0.2510(2) 1.1028(3) 0.72073(16) 0.0462(8) Uani 1 1 d . . .
H15 H 0.2229 1.1744 0.7255 0.055 Uiso 1 1 calc R . .
C16 C 0.3219(2) 1.0554(3) 0.77889(15) 0.0436(8) Uani 1 1 d . . .
H16 H 0.3417 1.0965 0.8222 0.052 Uiso 1 1 calc R . .
C17 C 0.1374(3) -0.0675(3) 0.32247(17) 0.0563(9) Uani 1 1 d . . .
H17A H 0.1203 -0.1035 0.2747 0.068 Uiso 1 1 calc R . .
H17B H 0.2051 -0.0342 0.3294 0.068 Uiso 1 1 calc R . .
C18 C 0.0611(2) 0.0276(3) 0.32399(16) 0.0569(9) Uani 1 1 d . . .
H18A H -0.0050 -0.0066 0.3226 0.068 Uiso 1 1 calc R . .
H18B H 0.0540 0.0740 0.2805 0.068 Uiso 1 1 calc R . .
C19 C 0.0908(3) 0.1053(3) 0.39089(17) 0.0646(11) Uani 1 1 d . . .
H19A H 0.1567 0.1398 0.3921 0.077 Uiso 1 1 calc R . .
H19B H 0.0984 0.0587 0.4344 0.077 Uiso 1 1 calc R . .
C20 C 0.0134(2) 0.2007(3) 0.39269(16) 0.0546(9) Uani 1 1 d . . .
H20A H 0.0161 0.2571 0.3554 0.066 Uiso 1 1 calc R . .
H20B H -0.0550 0.1686 0.3818 0.066 Uiso 1 1 calc R . .
C21 C 0.0353(3) 0.2586(3) 0.46633(17) 0.0629(10) Uani 1 1 d . . .
H21A H 0.0397 0.2008 0.5039 0.075 Uiso 1 1 calc R . .
H21B H 0.1010 0.2969 0.4749 0.075 Uiso 1 1 calc R . .
C22 C 0.4073(2) 0.5366(3) 0.62600(16) 0.0507(9) Uani 1 1 d . . .
H22A H 0.3943 0.5615 0.6719 0.061 Uiso 1 1 calc R . .
H22B H 0.4703 0.4928 0.6367 0.061 Uiso 1 1 calc R . .
C23 C 0.3196(2) 0.4606(3) 0.58590(17) 0.0540(9) Uani 1 1 d . . .
H23A H 0.3257 0.4491 0.5363 0.065 Uiso 1 1 calc R . .
H23B H 0.2554 0.5000 0.5836 0.065 Uiso 1 1 calc R . .
C24 C 0.3165(2) 0.3432(3) 0.62199(19) 0.0598(10) Uani 1 1 d . . .
H24A H 0.2524 0.3059 0.5991 0.072 Uiso 1 1 calc R . .
H24B H 0.3173 0.3550 0.6730 0.072 Uiso 1 1 calc R . .
C25 C 0.4052(2) 0.2621(3) 0.61752(16) 0.0505(9) Uani 1 1 d . . .
H25A H 0.4696 0.3006 0.6379 0.061 Uiso 1 1 calc R . .
H25B H 0.4021 0.1946 0.6469 0.061 Uiso 1 1 calc R . .
C26 C 0.4026(2) 0.2247(3) 0.53958(17) 0.0585(10) Uani 1 1 d . . .
H26A H 0.3412 0.1801 0.5204 0.070 Uiso 1 1 calc R . .
H26B H 0.4003 0.2919 0.5090 0.070 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'
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
C17 N1 H1A 109.5 . . ?
C17 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C17 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C21 N2 H2A 109.5 . . ?
C21 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C21 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C22 N3 H3A 109.5 . . ?
C22 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C22 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C26 N4 H4A 109.5 . . ?
C26 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C26 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
O1 C1 O2 124.1(3) . . ?
O1 C1 C3 118.4(3) . . ?
O2 C1 C3 117.5(3) . . ?
O3 C2 O4 124.3(3) . . ?
O3 C2 C5 117.7(3) . . ?
O4 C2 C5 118.0(3) . . ?
C8 C3 C4 118.2(3) . . ?
C8 C3 C1 121.4(3) . . ?
C4 C3 C1 120.4(3) . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C2 120.0(3) . . ?
C6 C5 C2 121.8(2) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
O6 C9 O5 123.6(3) . . ?
O6 C9 C11 118.7(3) . . ?
O5 C9 C11 117.8(3) . . ?
O8 C10 O7 123.8(3) . . ?
O8 C10 C13 117.1(3) . . ?
O7 C10 C13 118.9(3) . . ?
C12 C11 C16 117.6(2) . . ?
C12 C11 C9 120.9(3) . . ?
C16 C11 C9 121.4(3) . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 C10 119.2(3) . . ?
C12 C13 C10 121.8(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
N1 C17 C18 113.5(3) . . ?
N1 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N1 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 114.0(3) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 114.0(3) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 111.3(2) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 C20 112.8(2) . . ?
N2 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
N2 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N3 C22 C23 111.0(2) . . ?
N3 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N3 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 113.5(3) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 114.7(3) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113.0(2) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N4 C26 C25 111.1(2) . . ?
N4 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N4 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
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
N1 C17 1.503(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C21 1.499(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 C22 1.487(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 C26 1.501(3) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
O1 C1 1.263(3) . ?
O2 C1 1.277(3) . ?
O3 C2 1.257(3) . ?
O4 C2 1.275(3) . ?
O5 C9 1.284(3) . ?
O6 C9 1.258(3) . ?
O7 C10 1.271(3) . ?
O8 C10 1.254(3) . ?
C1 C3 1.520(4) . ?
C2 C5 1.525(4) . ?
C3 C8 1.395(4) . ?
C3 C4 1.405(3) . ?
C4 C5 1.396(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(4) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C11 1.519(4) . ?
C10 C13 1.520(4) . ?
C11 C12 1.401(4) . ?
C11 C16 1.404(4) . ?
C12 C13 1.400(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.517(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.528(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.532(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.509(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.524(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.535(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.542(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.527(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
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
O1 C1 C3 C8 17.8(4) . . . . ?
O2 C1 C3 C8 -161.6(3) . . . . ?
O1 C1 C3 C4 -161.3(3) . . . . ?
O2 C1 C3 C4 19.3(4) . . . . ?
C8 C3 C4 C5 0.3(4) . . . . ?
C1 C3 C4 C5 179.5(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C2 -176.4(3) . . . . ?
O3 C2 C5 C4 -9.0(4) . . . . ?
O4 C2 C5 C4 170.5(3) . . . . ?
O3 C2 C5 C6 173.4(3) . . . . ?
O4 C2 C5 C6 -7.1(4) . . . . ?
C4 C5 C6 C7 -1.9(5) . . . . ?
C2 C5 C6 C7 175.7(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C3 0.6(5) . . . . ?
C4 C3 C8 C7 -1.2(5) . . . . ?
C1 C3 C8 C7 179.6(3) . . . . ?
O6 C9 C11 C12 -7.0(4) . . . . ?
O5 C9 C11 C12 174.0(3) . . . . ?
O6 C9 C11 C16 170.0(3) . . . . ?
O5 C9 C11 C16 -8.9(4) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
C9 C11 C12 C13 177.6(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C11 C12 C13 C10 -177.9(3) . . . . ?
O8 C10 C13 C14 15.5(5) . . . . ?
O7 C10 C13 C14 -159.8(3) . . . . ?
O8 C10 C13 C12 -167.4(3) . . . . ?
O7 C10 C13 C12 17.3(5) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C10 C13 C14 C15 177.6(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C11 -0.9(5) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
C9 C11 C16 C15 -176.7(3) . . . . ?
N1 C17 C18 C19 69.3(4) . . . . ?
C17 C18 C19 C20 -179.6(3) . . . . ?
C18 C19 C20 C21 168.3(3) . . . . ?
C19 C20 C21 N2 -174.3(3) . . . . ?
N3 C22 C23 C24 168.9(3) . . . . ?
C22 C23 C24 C25 -68.7(4) . . . . ?
C23 C24 C25 C26 -66.1(4) . . . . ?
C24 C25 C26 N4 175.3(3) . . . . ?
