#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/23/2222344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222344
loop_
_publ_author_name
'Dong, Wen-Kui'
'Wu, Jian-Chao'
'Sun, Yin-Xia'
'Li, Li'
'Yao, Jian'
_publ_section_title
;
 2,2'-[1,1'-(Propane-1,3-diyldioxydinitrilo)diethylidyne]di-1-naphthol
;
_journal_coeditor_code           HG2527
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1657
_journal_paper_doi               10.1107/S1600536809023241
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H26 N2 O4'
_chemical_formula_moiety         'C27 H26 N2 O4'
_chemical_formula_sum            'C27 H26 N2 O4'
_chemical_formula_weight         442.50
_chemical_name_systematic
;
2,2'-[1,1'-(Propane-1,3-diyldioxydinitrilo)diethylidyne]di-1-naphthol
;
_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
_cell_angle_alpha                100.6450(10)
_cell_angle_beta                 94.3310(10)
_cell_angle_gamma                106.329(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4411(10)
_cell_length_b                   8.8911(16)
_cell_length_c                   18.106(2)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.265
_cell_measurement_theta_min      2.31
_cell_volume                     1119.4(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5800
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0470
_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)+(0.0669P)²+0.1652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2325
_reflns_number_total             3876
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2527.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222344
_cod_database_fobs_code          2222344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.4304(3) 0.3291(2) 0.39356(10) 0.0472(5) Uani d . 1 . .
N N2 0.5352(3) 0.4359(2) 0.09736(10) 0.0490(5) Uani d . 1 . .
O O1 0.3227(2) 0.35088(19) 0.33130(9) 0.0531(5) Uani d . 1 . .
O O2 0.6102(2) 0.55995(19) 0.16190(9) 0.0568(5) Uani d . 1 . .
O O3 0.7381(2) 0.38979(19) 0.48069(9) 0.0567(5) Uani d . 1 . .
H H3 0.6693 0.3990 0.4453 0.085 Uiso calc R 1 . .
O O4 0.2690(2) 0.2606(2) -0.00541(9) 0.0589(5) Uani d . 1 . .
H H4 0.3176 0.3292 0.0332 0.088 Uiso calc R 1 . .
C C1 0.4460(3) 0.4646(3) 0.29743(12) 0.0444(6) Uani d . 1 . .
H H1A 0.5504 0.4264 0.2822 0.053 Uiso calc R 1 . .
H H1B 0.4971 0.5663 0.3336 0.053 Uiso calc R 1 . .
C C2 0.3361(3) 0.4864(3) 0.22958(12) 0.0494(6) Uani d . 1 . .
H H2A 0.2300 0.5216 0.2451 0.059 Uiso calc R 1 . .
H H2B 0.2864 0.3843 0.1936 0.059 Uiso calc R 1 . .
C C3 0.4578(4) 0.6083(3) 0.19140(13) 0.0557(7) Uani d . 1 . .
H H3A 0.3795 0.6253 0.1503 0.067 Uiso calc R 1 . .
H H3B 0.5088 0.7097 0.2278 0.067 Uiso calc R 1 . .
C C4 0.1200(3) 0.1930(3) 0.42415(14) 0.0608(7) Uani d . 1 . .
H H4A 0.0746 0.2444 0.3878 0.091 Uiso calc R 1 . .
H H4B 0.0718 0.2184 0.4710 0.091 Uiso calc R 1 . .
H H4C 0.0779 0.0789 0.4052 0.091 Uiso calc R 1 . .
C C5 0.3322(3) 0.2511(2) 0.43736(12) 0.0421(5) Uani d . 1 . .
C C6 0.6336(3) 0.2932(2) 0.52118(12) 0.0409(5) Uani d . 1 . .
C C7 0.4391(3) 0.2236(2) 0.50250(11) 0.0385(5) Uani d . 1 . .
C C8 0.3456(3) 0.1201(3) 0.54803(13) 0.0488(6) Uani d . 1 . .
H H8 0.2156 0.0725 0.5366 0.059 Uiso calc R 1 . .
C C9 0.4393(4) 0.0885(3) 0.60760(13) 0.0510(6) Uani d . 1 . .
H H9 0.3730 0.0189 0.6356 0.061 Uiso calc R 1 . .
C C10 0.6365(3) 0.1598(3) 0.62776(12) 0.0445(6) Uani d . 1 . .
C C11 0.7339(3) 0.2654(2) 0.58449(12) 0.0413(5) Uani d . 1 . .
C C12 0.9311(3) 0.3417(3) 0.60585(14) 0.0552(7) Uani d . 1 . .
H H12 0.9972 0.4118 0.5781 0.066 Uiso calc R 1 . .
C C13 1.0230(4) 0.3126(3) 0.66666(16) 0.0673(8) Uani d . 1 . .
H H13 1.1520 0.3636 0.6803 0.081 Uiso calc R 1 . .
C C14 0.9279(4) 0.2076(3) 0.70901(16) 0.0667(8) Uani d . 1 . .
H H14 0.9933 0.1888 0.7504 0.080 Uiso calc R 1 . .
C C15 0.7397(4) 0.1326(3) 0.69001(14) 0.0585(7) Uani d . 1 . .
H H15 0.6777 0.0621 0.7185 0.070 Uiso calc R 1 . .
C C16 0.8658(4) 0.4430(3) 0.09754(15) 0.0681(8) Uani d . 1 . .
H H16A 0.8829 0.5187 0.1447 0.102 Uiso calc R 1 . .
H H16B 0.9350 0.4952 0.0620 0.102 Uiso calc R 1 . .
H H16C 0.9112 0.3557 0.1058 0.102 Uiso calc R 1 . .
C C17 0.6600(3) 0.3798(3) 0.06659(12) 0.0449(6) Uani d . 1 . .
C C18 0.4008(3) 0.1992(3) -0.03454(12) 0.0419(5) Uani d . 1 . .
C C19 0.5894(3) 0.2506(3) -0.00192(12) 0.0419(5) Uani d . 1 . .
C C20 0.7126(3) 0.1727(3) -0.03704(14) 0.0518(6) Uani d . 1 . .
H H20 0.8390 0.2047 -0.0161 0.062 Uiso calc R 1 . .
C C21 0.6529(3) 0.0533(3) -0.10000(14) 0.0552(6) Uani d . 1 . .
H H21 0.7382 0.0044 -0.1209 0.066 Uiso calc R 1 . .
C C22 0.4635(3) 0.0022(3) -0.13423(13) 0.0460(6) Uani d . 1 . .
C C23 0.3358(3) 0.0756(3) -0.10137(12) 0.0422(5) Uani d . 1 . .
C C24 0.1464(4) 0.0254(3) -0.13600(14) 0.0582(7) Uani d . 1 . .
H H24 0.0612 0.0739 -0.1147 0.070 Uiso calc R 1 . .
C C25 0.0862(4) -0.0921(3) -0.19974(16) 0.0677(8) Uani d . 1 . .
H H25 -0.0393 -0.1237 -0.2217 0.081 Uiso calc R 1 . .
C C26 0.2131(4) -0.1659(3) -0.23247(15) 0.0669(8) Uani d . 1 . .
H H26 0.1715 -0.2467 -0.2761 0.080 Uiso calc R 1 . .
C C27 0.3962(4) -0.1200(3) -0.20072(14) 0.0604(7) Uani d . 1 . .
H H27 0.4792 -0.1697 -0.2231 0.072 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 N1 O1 . . 114.40(18) ?
C17 N2 O2 . . 113.84(19) ?
N1 O1 C1 . . 107.51(15) ?
N2 O2 C3 . . 108.21(17) ?
C6 O3 H3 . . 109.5 ?
C18 O4 H4 . . 109.5 ?
O1 C1 C2 . . 108.60(18) ?
O1 C1 H1A . . 110.0 ?
C2 C1 H1A . . 110.0 ?
O1 C1 H1B . . 110.0 ?
C2 C1 H1B . . 110.0 ?
H1A C1 H1B . . 108.4 ?
C1 C2 C3 . . 111.5(2) ?
C1 C2 H2A . . 109.3 ?
C3 C2 H2A . . 109.3 ?
C1 C2 H2B . . 109.3 ?
C3 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
O2 C3 C2 . . 112.91(19) ?
O2 C3 H3A . . 109.0 ?
C2 C3 H3A . . 109.0 ?
O2 C3 H3B . . 109.0 ?
C2 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
C5 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C5 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 C5 C7 . . 116.2(2) ?
N1 C5 C4 . . 122.4(2) ?
C7 C5 C4 . . 121.34(19) ?
O3 C6 C7 . . 122.7(2) ?
O3 C6 C11 . . 116.03(19) ?
C7 C6 C11 . . 121.28(19) ?
C6 C7 C8 . . 117.5(2) ?
C6 C7 C5 . . 122.24(19) ?
C8 C7 C5 . . 120.3(2) ?
C9 C8 C7 . . 122.2(2) ?
C9 C8 H8 . . 118.9 ?
C7 C8 H8 . . 118.9 ?
C8 C9 C10 . . 120.9(2) ?
C8 C9 H9 . . 119.5 ?
C10 C9 H9 . . 119.5 ?
C15 C10 C11 . . 118.6(2) ?
C15 C10 C9 . . 123.0(2) ?
C11 C10 C9 . . 118.4(2) ?
C10 C11 C6 . . 119.6(2) ?
C10 C11 C12 . . 118.8(2) ?
C6 C11 C12 . . 121.6(2) ?
C13 C12 C11 . . 120.2(2) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 121.1(3) ?
C12 C13 H13 . . 119.4 ?
C14 C13 H13 . . 119.4 ?
C15 C14 C13 . . 120.1(3) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C10 . . 121.1(2) ?
C14 C15 H15 . . 119.4 ?
C10 C15 H15 . . 119.4 ?
C17 C16 H16A . . 109.5 ?
C17 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C17 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N2 C17 C19 . . 116.1(2) ?
N2 C17 C16 . . 122.3(2) ?
C19 C17 C16 . . 121.5(2) ?
O4 C18 C19 . . 123.0(2) ?
O4 C18 C23 . . 115.8(2) ?
C19 C18 C23 . . 121.2(2) ?
C18 C19 C20 . . 117.3(2) ?
C18 C19 C17 . . 122.1(2) ?
C20 C19 C17 . . 120.6(2) ?
C21 C20 C19 . . 122.4(2) ?
C21 C20 H20 . . 118.8 ?
C19 C20 H20 . . 118.8 ?
C20 C21 C22 . . 120.9(2) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
C23 C22 C21 . . 118.9(2) ?
C23 C22 C27 . . 118.5(2) ?
C21 C22 C27 . . 122.6(2) ?
C22 C23 C24 . . 118.9(2) ?
C22 C23 C18 . . 119.4(2) ?
C24 C23 C18 . . 121.7(2) ?
C25 C24 C23 . . 121.2(3) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C24 C25 C26 . . 120.0(3) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C27 C26 C25 . . 120.2(2) ?
C27 C26 H26 . . 119.9 ?
C25 C26 H26 . . 119.9 ?
C26 C27 C22 . . 121.2(3) ?
C26 C27 H27 . . 119.4 ?
C22 C27 H27 . . 119.4 ?
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 C5 . 1.284(3) ?
N1 O1 . 1.408(2) ?
N2 C17 . 1.287(3) ?
N2 O2 . 1.404(2) ?
O1 C1 . 1.426(2) ?
O2 C3 . 1.427(3) ?
O3 C6 . 1.350(2) ?
O3 H3 . 0.8200 ?
O4 C18 . 1.345(3) ?
O4 H4 . 0.8200 ?
C1 C2 . 1.497(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.514(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.502(3) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C7 . 1.469(3) ?
C6 C7 . 1.392(3) ?
C6 C11 . 1.418(3) ?
C7 C8 . 1.420(3) ?
C8 C9 . 1.356(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.414(3) ?
C9 H9 . 0.9300 ?
C10 C15 . 1.412(3) ?
C10 C11 . 1.413(3) ?
C11 C12 . 1.422(3) ?
C12 C13 . 1.356(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.391(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.357(4) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.498(3) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C19 . 1.473(3) ?
C18 C19 . 1.393(3) ?
C18 C23 . 1.424(3) ?
C19 C20 . 1.417(3) ?
C20 C21 . 1.355(3) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.408(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.405(3) ?
C22 C27 . 1.414(3) ?
C23 C24 . 1.410(3) ?
C24 C25 . 1.356(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.401(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.355(4) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 N1 . 0.82 1.83 2.543(2) 145.2 y
O4 H4 N2 . 0.82 1.82 2.540(2) 145.6 y
C12 H12 O3 2_766 0.93 2.68 3.588(3) 165.8 y
C1 H1B Cg1 1_656 0.970 2.782 3.480(2) 129.41 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 O1 C1 . . . . 168.65(19) ?
C17 N2 O2 C3 . . . . -178.59(18) ?
N1 O1 C1 C2 . . . . 178.37(17) ?
O1 C1 C2 C3 . . . . 178.99(18) ?
N2 O2 C3 C2 . . . . 72.6(2) ?
C1 C2 C3 O2 . . . . 63.2(3) ?
O1 N1 C5 C7 . . . . 179.14(16) ?
O1 N1 C5 C4 . . . . -1.8(3) ?
O3 C6 C7 C8 . . . . 178.1(2) ?
C11 C6 C7 C8 . . . . -1.7(3) ?
O3 C6 C7 C5 . . . . -0.5(3) ?
C11 C6 C7 C5 . . . . 179.8(2) ?
N1 C5 C7 C6 . . . . 7.2(3) ?
C4 C5 C7 C6 . . . . -171.8(2) ?
N1 C5 C7 C8 . . . . -171.3(2) ?
C4 C5 C7 C8 . . . . 9.7(3) ?
C6 C7 C8 C9 . . . . -0.1(3) ?
C5 C7 C8 C9 . . . . 178.5(2) ?
C7 C8 C9 C10 . . . . 0.8(4) ?
C8 C9 C10 C15 . . . . 178.9(2) ?
C8 C9 C10 C11 . . . . 0.2(3) ?
C15 C10 C11 C6 . . . . 179.3(2) ?
C9 C10 C11 C6 . . . . -1.9(3) ?
C15 C10 C11 C12 . . . . -0.8(3) ?
C9 C10 C11 C12 . . . . 178.0(2) ?
O3 C6 C11 C10 . . . . -177.05(19) ?
C7 C6 C11 C10 . . . . 2.7(3) ?
O3 C6 C11 C12 . . . . 3.1(3) ?
C7 C6 C11 C12 . . . . -177.2(2) ?
C10 C11 C12 C13 . . . . 0.2(3) ?
C6 C11 C12 C13 . . . . -179.9(2) ?
C11 C12 C13 C14 . . . . 0.3(4) ?
C12 C13 C14 C15 . . . . -0.2(4) ?
C13 C14 C15 C10 . . . . -0.5(4) ?
C11 C10 C15 C14 . . . . 1.0(4) ?
C9 C10 C15 C14 . . . . -177.7(2) ?
O2 N2 C17 C19 . . . . -179.28(16) ?
O2 N2 C17 C16 . . . . -0.2(3) ?
O4 C18 C19 C20 . . . . 178.18(19) ?
C23 C18 C19 C20 . . . . -1.3(3) ?
O4 C18 C19 C17 . . . . -1.4(3) ?
C23 C18 C19 C17 . . . . 179.14(19) ?
N2 C17 C19 C18 . . . . 4.1(3) ?
C16 C17 C19 C18 . . . . -175.1(2) ?
N2 C17 C19 C20 . . . . -175.5(2) ?
C16 C17 C19 C20 . . . . 5.4(3) ?
C18 C19 C20 C21 . . . . 0.3(3) ?
C17 C19 C20 C21 . . . . 179.9(2) ?
C19 C20 C21 C22 . . . . 0.8(4) ?
C20 C21 C22 C23 . . . . -0.9(3) ?
C20 C21 C22 C27 . . . . 178.8(2) ?
C21 C22 C23 C24 . . . . 179.4(2) ?
C27 C22 C23 C24 . . . . -0.3(3) ?
C21 C22 C23 C18 . . . . -0.1(3) ?
C27 C22 C23 C18 . . . . -179.8(2) ?
O4 C18 C23 C22 . . . . -178.33(19) ?
C19 C18 C23 C22 . . . . 1.2(3) ?
O4 C18 C23 C24 . . . . 2.2(3) ?
C19 C18 C23 C24 . . . . -178.3(2) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
C18 C23 C24 C25 . . . . 179.8(2) ?
C23 C24 C25 C26 . . . . -0.1(4) ?
C24 C25 C26 C27 . . . . -0.1(4) ?
C25 C26 C27 C22 . . . . 0.2(4) ?
C23 C22 C27 C26 . . . . 0.1(3) ?
C21 C22 C27 C26 . . . . -179.7(2) ?
loop_
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1 ChemSpider 24742653
