#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/63/7206311.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_7206311
loop_
_publ_author_name
'González-González, Juan Saulo'
'Martínez-Martínez, Francisco Javier'
'Peraza Campos, Ana Lilia'
'de Jesus Rosales-Hoz, Maria'
'García-Báez, Efrén V.'
'Padilla-Martínez, Itzia I.'
_publ_section_title
;
 Supramolecular architectures of conformationally controlled
 1,3-phenyl-dioxalamic molecular clefts through hydrogen bonding and
 steric restraints
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4748
_journal_paper_doi               10.1039/c1ce05302g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C19 H28 N4 O7'
_chemical_formula_sum            'C19 H28 N4 O7'
_chemical_formula_weight         424.45
_chemical_name_systematic
;
N,N-Bis[(2-(2-hydroxyethylamino)oxalyl)]-1,3-
(5-tertbuthyl-2-methoxy)phenylenediamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.066(3)
_cell_length_b                   24.384(5)
_cell_length_c                   13.303(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     4238.4(16)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0980P)²+0.2879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                2364
_reflns_number_total             3613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05302g.txt
_cod_data_source_block           17
_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      'C 2/c'
_cod_database_code               7206311
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O8 O Uani 0.08138(14) 0.12698(8) 0.14188(16) 1.000 0.0309(7) . .
O9 O Uani -0.18364(14) 0.12993(8) 0.10454(17) 1.000 0.0319(7) . .
O13 O Uani -0.12661(16) 0.00400(9) -0.06794(19) 1.000 0.0437(9) . .
O18 O Uani 0.10112(15) 0.46044(8) 0.14855(17) 1.000 0.0342(8) . .
O19 O Uani -0.15778(15) 0.47099(8) 0.08646(17) 1.000 0.0334(8) . .
O23 O Uani -0.13506(14) 0.59765(8) 0.29729(16) 1.000 0.0312(7) . .
O24 O Uani -0.11652(14) 0.29732(7) 0.08487(16) 1.000 0.0256(7) . .
N7 N Uani -0.02901(17) 0.19942(9) 0.12156(19) 1.000 0.0219(8) . .
N10 N Uani -0.07784(17) 0.05617(9) 0.12441(19) 1.000 0.0289(9) . .
N17 N Uani -0.01732(17) 0.39328(9) 0.11477(19) 1.000 0.0248(8) . .
N20 N Uani -0.04299(17) 0.53844(9) 0.12610(19) 1.000 0.0257(8) . .
C1 C Uani 0.03351(19) 0.24622(11) 0.1313(2) 1.000 0.0195(9) . .
C2 C Uani -0.0145(2) 0.29585(10) 0.1140(2) 1.000 0.0202(9) . .
C3 C Uani 0.0383(2) 0.34487(11) 0.1275(2) 1.000 0.0212(9) . .
C4 C Uani 0.1413(2) 0.34300(11) 0.1537(2) 1.000 0.0236(9) . .
C5 C Uani 0.1911(2) 0.29303(11) 0.1675(2) 1.000 0.0216(9) . .
C6 C Uani 0.13630(19) 0.24504(11) 0.1578(2) 1.000 0.0217(9) . .
C8 C Uani -0.0039(2) 0.14609(11) 0.1283(2) 1.000 0.0215(9) . .
C9 C Uani -0.0985(2) 0.10899(11) 0.1178(2) 1.000 0.0240(10) . .
C11 C Uani -0.1546(2) 0.01296(12) 0.1138(3) 1.000 0.0357(10) . .
C12 C Uani -0.1308(2) -0.02442(12) 0.0260(3) 1.000 0.0378(13) . .
C18 C Uani 0.0147(2) 0.44564(11) 0.1268(2) 1.000 0.0237(10) . .
C19 C Uani -0.0719(2) 0.48678(12) 0.1111(2) 1.000 0.0238(10) . .
C21 C Uani -0.1143(2) 0.58411(11) 0.1194(2) 1.000 0.0285(10) . .
C22 C Uani -0.1886(2) 0.58619(12) 0.2062(2) 1.000 0.0310(10) . .
C25 C Uani -0.1269(2) 0.29439(13) -0.0226(3) 1.000 0.0376(11) . .
C26 C Uani 0.3063(2) 0.29365(11) 0.1900(3) 1.000 0.0268(10) . .
C27 C Uani 0.3284(2) 0.32858(16) 0.2816(3) 1.000 0.0474(13) . .
C28 C Uani 0.3625(3) 0.31705(17) 0.0985(3) 1.000 0.0503(14) . .
C29 C Uani 0.3458(3) 0.23568(15) 0.2076(4) 1.000 0.0656(16) . .
H4 H Uiso 0.17744 0.37554 0.16204 1.000 0.0283 . .
H6 H Uiso 0.16842 0.21157 0.16920 1.000 0.0260 . .
H7 H Uiso -0.09253 0.20594 0.10954 1.000 0.0263 . .
H10 H Uiso -0.01552 0.04660 0.13558 1.000 0.0346 . .
H11A H Uiso -0.22135 0.02949 0.10405 1.000 0.0427 . .
H11B H Uiso -0.15695 -0.00853 0.17516 1.000 0.0427 . .
H12A H Uiso -0.06559 -0.04229 0.03775 1.000 0.0454 . .
H12B H Uiso -0.18287 -0.05271 0.02208 1.000 0.0454 . .
H13 H Uiso -0.18572 0.01428 -0.08412 1.000 0.0657 . .
H17 H Uiso -0.08015 0.38929 0.09696 1.000 0.0298 . .
H20 H Uiso 0.02002 0.54506 0.14030 1.000 0.0309 . .
H21A H Uiso -0.15245 0.58119 0.05708 1.000 0.0340 . .
H21B H Uiso -0.07587 0.61814 0.11736 1.000 0.0340 . .
H22A H Uiso -0.23934 0.61446 0.19411 1.000 0.0373 . .
H22B H Uiso -0.22380 0.55131 0.21200 1.000 0.0373 . .
H23 H Uiso -0.17664 0.60875 0.34095 1.000 0.0467 . .
H25A H Uiso -0.19805 0.29549 -0.04034 1.000 0.0561 . .
H25B H Uiso -0.09723 0.26079 -0.04650 1.000 0.0561 . .
H25C H Uiso -0.09215 0.32493 -0.05284 1.000 0.0561 . .
H27A H Uiso 0.40070 0.32855 0.29469 1.000 0.0714 . .
H27B H Uiso 0.29279 0.31386 0.33863 1.000 0.0714 . .
H27C H Uiso 0.30586 0.36546 0.26950 1.000 0.0714 . .
H28A H Uiso 0.43479 0.31766 0.11160 1.000 0.0755 . .
H28C H Uiso 0.34912 0.29448 0.04087 1.000 0.0755 . .
H28D H Uiso 0.33896 0.35368 0.08574 1.000 0.0755 . .
H29A H Uiso 0.41790 0.23690 0.22152 1.000 0.0982 . .
H29B H Uiso 0.33398 0.21388 0.14863 1.000 0.0982 . .
H29C H Uiso 0.31056 0.21971 0.26371 1.000 0.0982 . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O24 C25 111.5(2) . . . yes
C12 O13 H13 109.00 . . . no
C22 O23 H23 109.00 . . . no
C1 N7 C8 129.5(2) . . . yes
C9 N10 C11 123.9(2) . . . yes
C3 N17 C18 128.5(2) . . . yes
C19 N20 C21 122.3(2) . . . yes
C8 N7 H7 115.00 . . . no
C1 N7 H7 115.00 . . . no
C9 N10 H10 118.00 . . . no
C11 N10 H10 118.00 . . . no
C3 N17 H17 116.00 . . . no
C18 N17 H17 116.00 . . . no
C21 N20 H20 119.00 . . . no
C19 N20 H20 119.00 . . . no
N7 C1 C6 124.6(2) . . . yes
N7 C1 C2 115.5(2) . . . yes
C2 C1 C6 120.0(2) . . . no
O24 C2 C1 120.3(2) . . . yes
O24 C2 C3 119.3(2) . . . yes
C1 C2 C3 120.4(2) . . . no
N17 C3 C4 124.2(2) . . . yes
C2 C3 C4 118.9(2) . . . no
N17 C3 C2 116.9(2) . . . yes
C3 C4 C5 120.9(2) . . . no
C4 C5 C6 119.2(2) . . . no
C4 C5 C26 118.4(2) . . . no
C6 C5 C26 122.4(2) . . . no
C1 C6 C5 120.6(2) . . . no
N7 C8 C9 111.5(2) . . . yes
O8 C8 N7 127.0(3) . . . yes
O8 C8 C9 121.5(2) . . . yes
O9 C9 N10 126.6(3) . . . yes
O9 C9 C8 119.5(2) . . . yes
N10 C9 C8 113.8(2) . . . yes
N10 C11 C12 111.6(2) . . . yes
O13 C12 C11 113.0(2) . . . yes
O18 C18 C19 121.6(2) . . . yes
N17 C18 C19 112.0(2) . . . yes
O18 C18 N17 126.4(3) . . . yes
N20 C19 C18 113.0(2) . . . yes
O19 C19 N20 126.5(3) . . . yes
O19 C19 C18 120.4(3) . . . yes
N20 C21 C22 113.0(2) . . . yes
O23 C22 C21 109.9(2) . . . yes
C5 C26 C29 110.7(2) . . . no
C5 C26 C28 108.6(3) . . . no
C28 C26 C29 107.8(3) . . . no
C27 C26 C28 109.8(3) . . . no
C27 C26 C29 109.5(3) . . . no
C5 C26 C27 110.5(2) . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C1 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
N10 C11 H11A 109.00 . . . no
N10 C11 H11B 109.00 . . . no
C12 C11 H11A 109.00 . . . no
C12 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
O13 C12 H12A 109.00 . . . no
O13 C12 H12B 109.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
H12A C12 H12B 108.00 . . . no
N20 C21 H21A 109.00 . . . no
N20 C21 H21B 109.00 . . . no
C22 C21 H21A 109.00 . . . no
C22 C21 H21B 109.00 . . . no
H21A C21 H21B 108.00 . . . no
O23 C22 H22A 110.00 . . . no
O23 C22 H22B 110.00 . . . no
C21 C22 H22A 110.00 . . . no
C21 C22 H22B 110.00 . . . no
H22A C22 H22B 108.00 . . . no
O24 C25 H25A 110.00 . . . no
O24 C25 H25B 109.00 . . . no
O24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C27 H27B 109.00 . . . no
C26 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 110.00 . . . no
C26 C28 H28A 109.00 . . . no
C26 C28 H28C 110.00 . . . no
C26 C28 H28D 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28A C28 H28D 109.00 . . . no
H28C C28 H28D 110.00 . . . no
C26 C29 H29A 109.00 . . . no
C26 C29 H29B 109.00 . . . no
C26 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O8 C8 1.221(3) . . yes
O9 C9 1.237(3) . . yes
O13 C12 1.430(5) . . yes
O18 C18 1.220(3) . . yes
O19 C19 1.231(3) . . yes
O23 C22 1.427(3) . . yes
O24 C2 1.389(3) . . yes
O24 C25 1.438(5) . . yes
O13 H13 0.8400 . . no
O23 H23 0.8400 . . no
N7 C8 1.344(3) . . yes
N7 C1 1.409(3) . . yes
N10 C11 1.462(4) . . yes
N10 C9 1.319(3) . . yes
N17 C3 1.397(3) . . yes
N17 C18 1.353(3) . . yes
N20 C19 1.330(4) . . yes
N20 C21 1.455(3) . . yes
N7 H7 0.8600 . . no
N10 H10 0.8600 . . no
N17 H17 0.8600 . . no
N20 H20 0.8600 . . no
C1 C2 1.382(4) . . no
C1 C6 1.389(4) . . no
C2 C3 1.392(4) . . no
C3 C4 1.391(4) . . no
C4 C5 1.394(4) . . no
C5 C26 1.535(4) . . no
C5 C6 1.378(4) . . no
C8 C9 1.538(4) . . no
C11 C12 1.514(5) . . no
C18 C19 1.527(4) . . no
C21 C22 1.509(4) . . no
C26 C29 1.523(5) . . no
C26 C27 1.515(5) . . no
C26 C28 1.532(5) . . no
C4 H4 0.9300 . . no
C6 H6 0.9300 . . no
C11 H11A 0.9700 . . no
C11 H11B 0.9700 . . no
C12 H12A 0.9700 . . no
C12 H12B 0.9700 . . no
C21 H21A 0.9700 . . no
C21 H21B 0.9700 . . no
C22 H22A 0.9700 . . no
C22 H22B 0.9700 . . no
C25 H25A 0.9600 . . no
C25 H25B 0.9600 . . no
C25 H25C 0.9600 . . no
C27 H27A 0.9600 . . no
C27 H27B 0.9600 . . no
C27 H27C 0.9600 . . no
C28 H28A 0.9600 . . no
C28 H28C 0.9600 . . no
C28 H28D 0.9600 . . no
C29 H29A 0.9600 . . no
C29 H29B 0.9600 . . no
C29 H29C 0.9600 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O8 N10 2.714(3) . . no
O8 C6 2.974(3) . . no
O8 C9 3.235(3) . 2_555 no
O8 C12 3.415(4) . 3_555 no
O8 C8 3.254(3) . 2_555 no
O8 C22 3.279(3) . 5_545 no
O9 N7 2.647(3) . . no
O9 C25 3.274(4) . 7_455 no
O9 O23 2.817(3) . 6_445 no
O9 C22 3.204(3) . 6_445 no
O13 O19 2.893(3) . 7_455 no
O13 N10 2.928(4) . . no
O13 N10 3.139(3) . 3_555 no
O18 C19 3.284(4) . 2_555 no
O18 C18 3.369(4) . 2_555 no
O18 N20 2.693(3) . . no
O18 C4 2.912(3) . . no
O19 O13 2.893(3) . 7_455 no
O19 N17 2.665(3) . . no
O19 C22 3.254(4) . . no
O19 C12 3.401(4) . 7_455 no
O23 O9 2.817(3) . 6_455 no
O23 N20 2.922(3) . 2_555 no
O23 N20 2.953(3) . . no
O24 C27 3.377(4) . 2_555 no
O24 N17 2.704(3) . . no
O24 N7 2.692(3) . . no
O8 H22A 2.4600 . 5_545 no
O8 H10 2.3300 . . no
O8 H6 2.3800 . . no
O9 H7 2.2000 . . no
O9 H25A 2.5300 . 7_455 no
O9 H22A 2.8900 . 6_445 no
O9 H11A 2.5000 . . no
O9 H23 2.0300 . 6_445 no
O13 H10 2.4000 . 3_555 no
O13 H12A 2.7100 . 3_555 no
O18 H4 2.3000 . . no
O18 H20 2.3200 . . no
O19 H22B 2.7100 . . no
O19 H21A 2.7200 . . no
O19 H13 2.0800 . 7_455 no
O19 H17 2.2400 . . no
O23 H20 2.1400 . 2_555 no
O23 H11A 2.8300 . 6_455 no
O23 H25C 2.8000 . 4_565 no
O24 H7 2.2700 . . no
O24 H17 2.3000 . . no
O24 H27B 2.5500 . 2_555 no
N7 O9 2.647(3) . . no
N7 O24 2.692(3) . . no
N7 C25 3.268(4) . . no
N7 C6 3.438(4) . 2_555 no
N10 O13 2.928(4) . . no
N10 O8 2.714(3) . . no
N10 O13 3.139(3) . 3_555 no
N17 O24 2.704(3) . . no
N17 C25 3.347(4) . . no
N17 O19 2.665(3) . . no
N20 O23 2.953(3) . . no
N20 C18 3.407(4) . 3_565 no
N20 O18 2.693(3) . . no
N20 O23 2.922(3) . 2_555 no
N7 H25B 2.8300 . . no
N10 H12A 2.8800 . 3_555 no
C1 C1 3.277(4) . 2_555 no
C1 C6 3.577(4) . 2_555 no
C3 C3 3.409(4) . 2_555 no
C4 O18 2.912(3) . . no
C6 O8 2.974(3) . . no
C6 C1 3.577(4) . 2_555 no
C6 N7 3.438(4) . 2_555 no
C8 O8 3.254(3) . 2_555 no
C8 C8 3.240(4) . 2_555 no
C9 O8 3.235(3) . 2_555 no
C12 O19 3.401(4) . 7_455 no
C12 O8 3.415(4) . 3_555 no
C18 O18 3.369(4) . 2_555 no
C18 C18 3.300(4) . 2_555 no
C18 N20 3.407(4) . 3_565 no
C18 C21 3.598(4) . 3_565 no
C19 O18 3.284(4) . 2_555 no
C19 C19 3.561(4) . 3_565 no
C21 C18 3.598(4) . 3_565 no
C22 O9 3.204(3) . 6_455 no
C22 O19 3.254(4) . . no
C22 O8 3.279(3) . 5_455 no
C25 N17 3.347(4) . . no
C25 O9 3.274(4) . 7_455 no
C25 N7 3.268(4) . . no
C27 O24 3.377(4) . 2_555 no
C1 H25B 2.9400 . . no
C1 H28C 2.9300 . 7_555 no
C3 H25C 2.9800 . . no
C4 H28D 2.7500 . . no
C4 H27C 2.7000 . . no
C6 H29C 2.7500 . . no
C6 H29B 2.7000 . . no
C6 H28C 2.8200 . 7_555 no
C8 H6 2.8100 . . no
C9 H23 2.9900 . 6_445 no
C11 H22B 2.9600 . 6_445 no
C12 H10 2.9300 . 3_555 no
C18 H4 2.7700 . . no
C19 H22B 2.8700 . . no
C25 H17 2.8700 . . no
C25 H23 3.0500 . 4_564 no
C25 H29C 2.9800 . 8_454 no
C25 H7 2.8200 . . no
C27 H4 2.7800 . . no
C28 H4 2.9300 . . no
C29 H6 2.4500 . . no
H4 O18 2.3000 . . no
H4 C18 2.7700 . . no
H4 C27 2.7800 . . no
H4 C28 2.9300 . . no
H4 H27C 2.2200 . . no
H4 H28D 2.4000 . . no
H6 O8 2.3800 . . no
H6 C8 2.8100 . . no
H6 C29 2.4500 . . no
H6 H29B 2.1800 . . no
H6 H29C 2.2500 . . no
H7 O9 2.2000 . . no
H7 O24 2.2700 . . no
H7 C25 2.8200 . . no
H7 H25B 2.4700 . . no
H10 O8 2.3300 . . no
H10 O13 2.4000 . 3_555 no
H10 C12 2.9300 . 3_555 no
H10 H12A 2.5400 . 3_555 no
H11A O9 2.5000 . . no
H11A H13 2.5700 . . no
H11A O23 2.8300 . 6_445 no
H11A H23 2.4600 . 6_445 no
H12A O13 2.7100 . 3_555 no
H12A N10 2.8800 . 3_555 no
H12A H10 2.5400 . 3_555 no
H12B H28D 2.4500 . 5_445 no
H12B H21A 2.4900 . 7_455 no
H13 H11A 2.5700 . . no
H13 O19 2.0800 . 7_455 no
H17 O19 2.2400 . . no
H17 O24 2.3000 . . no
H17 C25 2.8700 . . no
H17 H25C 2.5400 . . no
H20 O18 2.3200 . . no
H20 O23 2.1400 . 2_555 no
H20 H23 2.5800 . 2_555 no
H21A O19 2.7200 . . no
H21A H12B 2.4900 . 7_455 no
H22A O8 2.4600 . 5_455 no
H22A O9 2.8900 . 6_455 no
H22B O19 2.7100 . . no
H22B C19 2.8700 . . no
H22B C11 2.9600 . 6_455 no
H23 H20 2.5800 . 2_555 no
H23 C25 3.0500 . 4_565 no
H23 H25C 2.4100 . 4_565 no
H23 O9 2.0300 . 6_455 no
H23 C9 2.9900 . 6_455 no
H23 H11A 2.4600 . 6_455 no
H25A O9 2.5300 . 7_455 no
H25B N7 2.8300 . . no
H25B C1 2.9400 . . no
H25B H7 2.4700 . . no
H25C C3 2.9800 . . no
H25C H17 2.5400 . . no
H25C O23 2.8000 . 4_564 no
H25C H23 2.4100 . 4_564 no
H27A H28A 2.4900 . . no
H27A H29A 2.4500 . . no
H27A H28A 2.5000 . 2_655 no
H27B H29C 2.5100 . . no
H27B O24 2.5500 . 2_555 no
H27C C4 2.7000 . . no
H27C H4 2.2200 . . no
H27C H28D 2.5000 . . no
H28A H27A 2.4900 . . no
H28A H29A 2.4600 . . no
H28A H27A 2.5000 . 2_655 no
H28C H29B 2.4400 . . no
H28C C1 2.9300 . 7_555 no
H28C C6 2.8200 . 7_555 no
H28D C4 2.7500 . . no
H28D H4 2.4000 . . no
H28D H27C 2.5000 . . no
H28D H12B 2.4500 . 5_555 no
H29A H27A 2.4500 . . no
H29A H28A 2.4600 . . no
H29A H29A 2.2800 . 2_655 no
H29B C6 2.7000 . . no
H29B H6 2.1800 . . no
H29B H28C 2.4400 . . no
H29C C6 2.7500 . . no
H29C H6 2.2500 . . no
H29C H27B 2.5100 . . no
H29C C25 2.9800 . 8_555 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7 O9 0.8600 2.2000 2.647(3) 112.00 . yes
N7 H7 O24 0.8600 2.2700 2.692(3) 110.00 . yes
N10 H10 O8 0.8600 2.3300 2.714(3) 107.00 . yes
N10 H10 O13 0.8600 2.4000 3.139(3) 144.00 3_555 yes
O13 H13 O19 0.8400 2.0800 2.893(3) 164.00 7_455 yes
N17 H17 O19 0.8600 2.2400 2.665(3) 110.00 . yes
N17 H17 O24 0.8600 2.3000 2.704(3) 109.00 . yes
N20 H20 O18 0.8600 2.3200 2.693(3) 106.00 . yes
N20 H20 O23 0.8600 2.1400 2.922(3) 150.00 2_555 yes
O23 H23 O9 0.8400 2.0300 2.817(3) 156.00 6_455 yes
C4 H4 O18 0.9300 2.3000 2.912(3) 123.00 . yes
C6 H6 O8 0.9300 2.3800 2.974(3) 121.00 . yes
C11 H11A O9 0.9700 2.5000 2.880(4) 103.00 . yes
C22 H22A O8 0.9700 2.4600 3.279(3) 142.00 5_455 yes
C25 H25A O9 0.9600 2.5300 3.274(4) 134.00 7_455 yes
C27 H27B O24 0.9600 2.5500 3.377(4) 144.00 2_555 yes
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
C25 O24 C2 C1 -88.6(3) . . . . no
C25 O24 C2 C3 92.7(3) . . . . no
C8 N7 C1 C2 176.1(3) . . . . no
C8 N7 C1 C6 -4.9(5) . . . . no
C1 N7 C8 O8 -2.3(5) . . . . no
C1 N7 C8 C9 177.1(3) . . . . no
C11 N10 C9 O9 1.9(5) . . . . no
C11 N10 C9 C8 -178.1(3) . . . . no
C9 N10 C11 C12 119.0(3) . . . . no
C18 N17 C3 C2 177.6(3) . . . . no
C18 N17 C3 C4 -1.6(5) . . . . no
C3 N17 C18 O18 2.5(5) . . . . no
C3 N17 C18 C19 -176.8(3) . . . . no
C21 N20 C19 O19 3.1(4) . . . . no
C21 N20 C19 C18 -177.3(2) . . . . no
C19 N20 C21 C22 71.7(3) . . . . no
N7 C1 C2 O24 -2.7(4) . . . . no
N7 C1 C2 C3 176.1(2) . . . . no
C6 C1 C2 O24 178.3(2) . . . . no
C6 C1 C2 C3 -3.0(4) . . . . no
N7 C1 C6 C5 -178.7(3) . . . . no
C2 C1 C6 C5 0.3(4) . . . . no
O24 C2 C3 N17 2.7(4) . . . . no
O24 C2 C3 C4 -178.1(2) . . . . no
C1 C2 C3 N17 -176.0(2) . . . . no
C1 C2 C3 C4 3.2(4) . . . . no
N17 C3 C4 C5 178.4(3) . . . . no
C2 C3 C4 C5 -0.7(4) . . . . no
C3 C4 C5 C6 -1.9(4) . . . . no
C3 C4 C5 C26 176.3(3) . . . . no
C4 C5 C6 C1 2.1(4) . . . . no
C26 C5 C6 C1 -176.0(3) . . . . no
C4 C5 C26 C27 55.9(4) . . . . no
C4 C5 C26 C28 -64.6(4) . . . . no
C4 C5 C26 C29 177.3(3) . . . . no
C6 C5 C26 C27 -126.0(3) . . . . no
C6 C5 C26 C28 113.6(3) . . . . no
C6 C5 C26 C29 -4.6(5) . . . . no
O8 C8 C9 O9 179.7(3) . . . . no
O8 C8 C9 N10 -0.3(4) . . . . no
N7 C8 C9 O9 0.3(4) . . . . no
N7 C8 C9 N10 -179.7(2) . . . . no
N10 C11 C12 O13 -59.5(3) . . . . no
O18 C18 C19 O19 178.0(3) . . . . no
O18 C18 C19 N20 -1.6(4) . . . . no
N17 C18 C19 O19 -2.7(4) . . . . no
N17 C18 C19 N20 177.7(2) . . . . no
N20 C21 C22 O23 66.2(3) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653796
