#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/80/2228034.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_2228034
loop_
_publ_author_name
Nasirullah
'Islam, Nazar Ul'
'Tahir, M. Nawaz'
'Khan, Ikhtiar'
_publ_section_title
;
 [2-(2,3-Dimethylanilino)phenyl]methanol
;
_journal_coeditor_code           TK2701
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2373
_journal_paper_doi               10.1107/S1600536810033325
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H17 N O'
_chemical_formula_moiety         'C15 H17 N O'
_chemical_formula_sum            'C15 H17 N O'
_chemical_formula_weight         227.30
_chemical_name_systematic
;
[2-(2,3-Dimethylanilino)phenyl]methanol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 118.198(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.819(2)
_cell_length_b                   5.0317(4)
_cell_length_c                   21.4156(15)
_cell_measurement_reflns_used    1342
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      3.08
_cell_volume                     2547.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9889
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.164
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2298
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0523
_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)+(0.0649P)²+0.7177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                1342
_reflns_number_total             2298
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2701.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228034
_cod_database_fobs_code          2228034
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_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.22429(7) -0.0427(3) 0.23258(9) 0.0696(7) Uani . . 1.000
N N1 0.14081(10) 0.0565(5) 0.08648(10) 0.0804(9) Uani . . 1.000
C C1A 0.12806(11) 0.1206(6) 0.01625(9) 0.0610(11) Uani . . 0.869(3)
C C2A 0.16207(10) 0.3042(5) 0.00568(9) 0.0595(11) Uani . . 0.869(3)
C C3A 0.15111(10) 0.3693(4) -0.06272(11) 0.0649(12) Uani . . 0.869(3)
C C4A 0.10612(11) 0.2509(5) -0.12053(8) 0.0717(13) Uani . . 0.869(3)
C C5A 0.07211(10) 0.0673(6) -0.10996(10) 0.0792(14) Uani . . 0.869(3)
C C6A 0.08307(11) 0.0022(5) -0.04157(12) 0.0756(16) Uani . . 0.869(3)
C C7A 0.20928(14) 0.4464(7) 0.06895(17) 0.0812(12) Uani . . 0.869(3)
C C8A 0.18663(15) 0.5678(7) -0.07597(18) 0.0871(16) Uani . . 0.869(3)
C C9 0.11296(10) 0.1723(5) 0.12023(12) 0.0553(8) Uani . . 1.000
C C10 0.12760(10) 0.0941(5) 0.18928(12) 0.0528(8) Uani . . 1.000
C C11 0.09907(11) 0.2087(6) 0.22200(13) 0.0679(10) Uani . . 1.000
C C12 0.05732(12) 0.3965(6) 0.18848(15) 0.0765(11) Uani . . 1.000
C C13 0.04389(11) 0.4728(6) 0.12102(14) 0.0737(11) Uani . . 1.000
C C14 0.07117(10) 0.3638(5) 0.08703(13) 0.0658(10) Uani . . 1.000
C C15 0.17026(11) -0.1194(5) 0.22527(13) 0.0637(10) Uani . . 1.000
C C6B 0.1812(8) 0.377(4) 0.0253(7) 0.0610(11) Uani . . 0.131(3)
C C7B 0.0593(8) -0.096(4) -0.0260(10) 0.0610(11) Uani . . 0.131(3)
C C1B 0.1440(9) 0.194(4) 0.0291(8) 0.0610(11) Uani . . 0.131(3)
C C2B 0.1000(8) 0.091(4) -0.0326(10) 0.0610(11) Uani . . 0.131(3)
C C3B 0.0933(7) 0.172(4) -0.0982(8) 0.0610(11) Uani . . 0.131(3)
C C4B 0.1305(7) 0.355(3) -0.1021(7) 0.0610(11) Uani . . 0.131(3)
C C5B 0.1745(6) 0.457(3) -0.0404(8) 0.0610(11) Uani . . 0.131(3)
C C8B 0.0445(7) 0.065(4) -0.1661(9) 0.0610(11) Uani . . 0.131(3)
H H1 0.16684 -0.05878 0.10922 0.0964 Uiso . . 1.000
H H1A 0.24482 -0.17371 0.24238 0.0836 Uiso . . 1.000
H H8C 0.22583 0.52079 -0.04878 0.1304 Uiso . . 0.869(3)
H H11 0.10832 0.15763 0.26794 0.0813 Uiso . . 1.000
H H12 0.03857 0.47020 0.21140 0.0918 Uiso . . 1.000
H H13 0.01593 0.59991 0.09808 0.0884 Uiso . . 1.000
H H14 0.06171 0.41825 0.04127 0.0790 Uiso . . 1.000
H H15A 0.17367 -0.15338 0.27172 0.0764 Uiso . . 1.000
H H15B 0.15780 -0.28213 0.19786 0.0764 Uiso . . 1.000
H H4A 0.09879 0.29446 -0.16629 0.0860 Uiso . . 0.869(3)
H H5A 0.04201 -0.01196 -0.14864 0.0953 Uiso . . 0.869(3)
H H6A 0.06032 -0.12068 -0.03449 0.0906 Uiso . . 0.869(3)
H H7A 0.24531 0.38724 0.07493 0.1218 Uiso . . 0.869(3)
H H7B 0.20635 0.40668 0.11094 0.1218 Uiso . . 0.869(3)
H H7C 0.20588 0.63470 0.06078 0.1218 Uiso . . 0.869(3)
H H8A 0.18057 0.74134 -0.06220 0.1304 Uiso . . 0.869(3)
H H8B 0.17627 0.56839 -0.12545 0.1304 Uiso . . 0.869(3)
H H4B 0.12604 0.40865 -0.14600 0.0732 Uiso . . 0.131(3)
H H5B 0.19942 0.57989 -0.04293 0.0732 Uiso . . 0.131(3)
H H6B 0.21064 0.44540 0.06659 0.0732 Uiso . . 0.131(3)
H H7D 0.04522 -0.22049 -0.06458 0.0914 Uiso . . 0.131(3)
H H7E 0.02823 0.00255 -0.02709 0.0914 Uiso . . 0.131(3)
H H7F 0.07823 -0.19112 0.01807 0.0914 Uiso . . 0.131(3)
H H8D 0.04325 -0.12510 -0.16349 0.0914 Uiso . . 0.131(3)
H H8E 0.04981 0.11462 -0.20581 0.0914 Uiso . . 0.131(3)
H H8F 0.00953 0.13853 -0.17175 0.0914 Uiso . . 0.131(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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 O1 H1A . . . 109.00 no
C1B N1 C9 . . . 120.2(9) no
C1A N1 C9 . . . 122.6(2) no
C1B N1 H1 . . . 116.00 no
C1A N1 H1 . . . 119.00 no
C9 N1 H1 . . . 119.00 no
N1 C1A C6A . . . 121.5(3) no
C2A C1A C6A . . . 120.00(19) no
N1 C1A C2A . . . 118.5(2) no
C2B C1B C6B . . . 120.2(16) no
N1 C1B C2B . . . 105.3(17) no
N1 C1B C6B . . . 134.4(14) no
C1A C2A C3A . . . 120.0(2) no
C3A C2A C7A . . . 119.9(2) no
C1A C2A C7A . . . 120.0(2) no
C1B C2B C7B . . . 118.3(18) no
C1B C2B C3B . . . 120(2) no
C3B C2B C7B . . . 121.8(18) no
C2A C3A C4A . . . 120.0(2) no
C4A C3A C8A . . . 118.7(2) no
C2A C3A C8A . . . 121.4(2) no
C2B C3B C4B . . . 120.1(16) no
C2B C3B C8B . . . 120.2(18) no
C4B C3B C8B . . . 119.7(14) no
C3A C4A C5A . . . 120.01(18) no
C3B C4B C5B . . . 120.0(14) no
C4A C5A C6A . . . 120.0(2) no
C4B C5B C6B . . . 120.1(16) no
C1A C6A C5A . . . 120.0(3) no
C1B C6B C5B . . . 119.9(15) no
N1 C9 C10 . . . 118.8(2) no
C10 C9 C14 . . . 119.5(2) no
N1 C9 C14 . . . 121.7(2) no
C9 C10 C11 . . . 118.2(2) no
C11 C10 C15 . . . 120.7(2) no
C9 C10 C15 . . . 120.9(2) no
C10 C11 C12 . . . 121.9(2) no
C11 C12 C13 . . . 119.1(3) no
C12 C13 C14 . . . 120.6(3) no
C9 C14 C13 . . . 120.7(2) no
O1 C15 C10 . . . 110.6(2) no
C3A C4A H4A . . . 120.00 no
C5A C4A H4A . . . 120.00 no
C5B C4B H4B . . . 120.00 no
C3B C4B H4B . . . 120.00 no
C4A C5A H5A . . . 120.00 no
C6A C5A H5A . . . 120.00 no
C4B C5B H5B . . . 120.00 no
C6B C5B H5B . . . 120.00 no
C5A C6A H6A . . . 120.00 no
C1A C6A H6A . . . 120.00 no
C1B C6B H6B . . . 120.00 no
C5B C6B H6B . . . 120.00 no
C2A C7A H7C . . . 109.00 no
C2A C7A H7B . . . 109.00 no
C2A C7A H7A . . . 109.00 no
H7B C7A H7C . . . 109.00 no
H7A C7A H7B . . . 109.00 no
H7A C7A H7C . . . 109.00 no
C2B C7B H7D . . . 110.00 no
H7E C7B H7F . . . 109.00 no
C2B C7B H7E . . . 110.00 no
C2B C7B H7F . . . 110.00 no
H7D C7B H7E . . . 109.00 no
H7D C7B H7F . . . 109.00 no
C3A C8A H8C . . . 109.00 no
H8A C8A H8B . . . 109.00 no
C3A C8A H8B . . . 109.00 no
C3A C8A H8A . . . 109.00 no
H8A C8A H8C . . . 109.00 no
H8B C8A H8C . . . 109.00 no
C3B C8B H8F . . . 109.00 no
C3B C8B H8D . . . 110.00 no
C3B C8B H8E . . . 110.00 no
H8E C8B H8F . . . 109.00 no
H8D C8B H8F . . . 109.00 no
H8D C8B H8E . . . 110.00 no
C10 C11 H11 . . . 119.00 no
C12 C11 H11 . . . 119.00 no
C11 C12 H12 . . . 120.00 no
C13 C12 H12 . . . 120.00 no
C12 C13 H13 . . . 120.00 no
C14 C13 H13 . . . 120.00 no
C9 C14 H14 . . . 120.00 no
C13 C14 H14 . . . 120.00 no
O1 C15 H15B . . . 110.00 no
H15A C15 H15B . . . 108.00 no
C10 C15 H15A . . . 110.00 no
C10 C15 H15B . . . 110.00 no
O1 C15 H15A . . . 110.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C15 . . 1.435(4) no
O1 H1A . . 0.8200 no
N1 C1A . . 1.413(3) no
N1 C1B . . 1.448(19) no
N1 C9 . . 1.389(4) no
N1 H1 . . 0.8600 no
C1A C2A . . 1.390(4) no
C1A C6A . . 1.390(3) no
C1B C6B . . 1.39(3) no
C1B C2B . . 1.39(3) no
C2A C3A . . 1.390(3) no
C2A C7A . . 1.526(4) no
C2B C7B . . 1.50(3) no
C2B C3B . . 1.39(3) no
C3A C8A . . 1.497(5) no
C3A C4A . . 1.390(3) no
C3B C8B . . 1.52(2) no
C3B C4B . . 1.39(3) no
C4A C5A . . 1.390(4) no
C4B C5B . . 1.39(2) no
C5A C6A . . 1.390(3) no
C5B C6B . . 1.39(2) no
C9 C14 . . 1.392(4) no
C9 C10 . . 1.395(3) no
C10 C15 . . 1.491(4) no
C10 C11 . . 1.384(4) no
C11 C12 . . 1.379(4) no
C12 C13 . . 1.368(4) no
C13 C14 . . 1.367(4) no
C4A H4A . . 0.9300 no
C4B H4B . . 0.9300 no
C5A H5A . . 0.9300 no
C5B H5B . . 0.9300 no
C6A H6A . . 0.9300 no
C6B H6B . . 0.9300 no
C7A H7B . . 0.9600 no
C7A H7A . . 0.9600 no
C7A H7C . . 0.9600 no
C7B H7F . . 0.9600 no
C7B H7D . . 0.9600 no
C7B H7E . . 0.9600 no
C8A H8B . . 0.9600 no
C8A H8A . . 0.9600 no
C8A H8C . . 0.9600 no
C8B H8D . . 0.9600 no
C8B H8F . . 0.9600 no
C8B H8E . . 0.9600 no
C11 H11 . . 0.9300 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14 . . 0.9300 no
C15 H15B . . 0.9700 no
C15 H15A . . 0.9700 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
O1 N1 2.904(3) . . no
O1 C15 3.307(3) . 6_555 no
O1 O1 2.796(2) . 6_545 no
O1 O1 2.796(2) . 6_555 no
O1 H1 2.3500 . . no
O1 H1A 2.0000 . 6_555 no
N1 O1 2.904(3) . . no
N1 H7B 2.3700 . . no
N1 H15B 2.7900 . . no
N1 H7E 2.8600 . . no
N1 H7F 2.0500 . . no
C2B C14 3.30(2) . . no
C6A C14 3.439(4) . . no
C7A C9 3.530(5) . . no
C7B C9 3.073(19) . . no
C7B C14 3.55(2) . 1_545 no
C7B C14 3.25(2) . . no
C7B C13 3.17(2) . 3_555 no
C7B C14 3.38(2) . 3_555 no
C8B C12 3.44(2) . 3_555 no
C8B C8B 3.24(2) . 2_554 no
C9 C7B 3.073(19) . . no
C9 C7A 3.530(5) . . no
C12 C8B 3.44(2) . 3_555 no
C13 C7B 3.17(2) . 3_555 no
C14 C7B 3.25(2) . . no
C14 C7B 3.38(2) . 3_555 no
C14 C7B 3.55(2) . 1_565 no
C14 C6A 3.439(4) . . no
C14 C2B 3.30(2) . . no
C15 O1 3.307(3) . 6_545 no
C1A H7C 3.0600 . 1_545 no
C1A H14 2.5700 . . no
C1B H14 2.6000 . . no
C2B H14 2.7900 . . no
C5A H13 3.0000 . 3_565 no
C5A H8A 3.0600 . 1_545 no
C6A H13 3.0800 . 3_565 no
C6A H14 2.9700 . . no
C7A H8C 2.7800 . . no
C7A H1 3.0700 . . no
C7A H8C 3.0700 . 7_555 no
C7A H8A 2.9400 . . no
C7A H1 3.0300 . 1_565 no
C7B H1 2.9700 . . no
C7B H8D 2.7700 . . no
C7B H7E 3.0900 . 3_555 no
C7B H14 2.8200 . 1_545 no
C7B H14 2.9500 . . no
C7B H8F 3.0000 . . no
C8A H7A 2.9200 . 7_555 no
C8A H7C 2.7400 . . no
C8A H7A 2.9900 . . no
C8B H8F 3.0900 . 2_554 no
C8B H11 2.9100 . 4_554 no
C8B H12 3.0500 . 3_565 no
C8B H8E 2.7300 . 2_554 no
C8B H7D 2.6000 . . no
C9 H7B 2.8600 . . no
C9 H7E 3.0100 . . no
C9 H7F 2.6600 . . no
C11 H8E 2.9500 . 4_555 no
C12 H5A 3.0700 . 3_555 no
C12 H8D 2.8400 . 3_555 no
C12 H15B 3.0700 . 1_565 no
C12 H7D 2.9100 . 3_555 no
C12 H8F 2.8700 . 3_565 no
C13 H6A 3.0800 . 3_555 no
C13 H8F 2.9200 . 3_565 no
C13 H15B 2.9700 . 1_565 no
C13 H7D 2.4600 . 3_555 no
C14 H15B 3.0000 . 1_565 no
C14 H7E 2.8200 . . no
C14 H7F 2.7400 . 1_565 no
C14 H7D 3.0100 . 3_555 no
C14 H7E 2.9900 . 3_555 no
C15 H1 2.4600 . . no
C15 H1A 3.0300 . 6_555 no
H1 C15 2.4600 . . no
H1 H7C 2.3600 . 1_545 no
H1 H15B 2.3200 . . no
H1 H7B 2.5600 . . no
H1 H7F 2.3500 . . no
H1 C7A 3.0300 . 1_545 no
H1 C7A 3.0700 . . no
H1 C7B 2.9700 . . no
H1 O1 2.3500 . . no
H1A O1 2.0000 . 6_545 no
H1A H1A 2.5400 . 6_545 no
H1A H1A 2.5400 . 6_555 no
H1A C15 3.0300 . 6_545 no
H4A H8B 2.2900 . . no
H4B H8E 2.3500 . . no
H5A C12 3.0700 . 3_555 no
H6A C13 3.0800 . 3_555 no
H7A C8A 2.9900 . . no
H7A H8C 2.3500 . 7_555 no
H7A C8A 2.9200 . 7_555 no
H7A H8C 2.5400 . . no
H7B N1 2.3700 . . no
H7B H1 2.5600 . . no
H7B C9 2.8600 . . no
H7C C1A 3.0600 . 1_565 no
H7C C8A 2.7400 . . no
H7C H1 2.3600 . 1_565 no
H7C H8A 2.4500 . . no
H7D H13 2.4000 . 3_555 no
H7D C14 3.0100 . 3_555 no
H7D H8D 2.1500 . . no
H7D C12 2.9100 . 3_555 no
H7D C8B 2.6000 . . no
H7D C13 2.4600 . 3_555 no
H7E C14 2.8200 . . no
H7E H14 2.4700 . . no
H7E C9 3.0100 . . no
H7E N1 2.8600 . . no
H7E C14 2.9900 . 3_555 no
H7E H13 2.4500 . 3_565 no
H7E C7B 3.0900 . 3_555 no
H7E H7E 2.3000 . 3_555 no
H7F C9 2.6600 . . no
H7F C14 2.7400 . 1_545 no
H7F N1 2.0500 . . no
H7F H1 2.3500 . . no
H7F H14 2.1200 . 1_545 no
H8A H7C 2.4500 . . no
H8A C5A 3.0600 . 1_565 no
H8A C7A 2.9400 . . no
H8B H4A 2.2900 . . no
H8B H11 2.5500 . 4_564 no
H8C C7A 2.7800 . . no
H8C H7A 2.5400 . . no
H8C C7A 3.0700 . 7_555 no
H8C H7A 2.3500 . 7_555 no
H8D C12 2.8400 . 3_555 no
H8D C7B 2.7700 . . no
H8D H7D 2.1500 . . no
H8D H12 2.6000 . 3_555 no
H8E H8E 2.4400 . 2_554 no
H8E H4B 2.3500 . . no
H8E C8B 2.7300 . 2_554 no
H8E C11 2.9500 . 4_554 no
H8E H11 2.3400 . 4_554 no
H8E H8F 2.3400 . 2_554 no
H8F C12 2.8700 . 3_565 no
H8F C13 2.9200 . 3_565 no
H8F C7B 3.0000 . . no
H8F C8B 3.0900 . 2_554 no
H8F H8E 2.3400 . 2_554 no
H8F H12 2.2900 . 3_565 no
H8F H13 2.3900 . 3_565 no
H11 H15A 2.3200 . . no
H11 H8E 2.3400 . 4_555 no
H11 H8B 2.5500 . 4_565 no
H11 C8B 2.9100 . 4_555 no
H12 H8D 2.6000 . 3_555 no
H12 C8B 3.0500 . 3_565 no
H12 H8F 2.2900 . 3_565 no
H13 C5A 3.0000 . 3_565 no
H13 C6A 3.0800 . 3_565 no
H13 H8F 2.3900 . 3_565 no
H13 H7D 2.4000 . 3_555 no
H13 H7E 2.4500 . 3_565 no
H14 C1A 2.5700 . . no
H14 C2B 2.7900 . . no
H14 C6A 2.9700 . . no
H14 C1B 2.6000 . . no
H14 H7F 2.1200 . 1_565 no
H14 H7E 2.4700 . . no
H14 C7B 2.9500 . . no
H14 C7B 2.8200 . 1_565 no
H15A H11 2.3200 . . no
H15B C13 2.9700 . 1_545 no
H15B C14 3.0000 . 1_545 no
H15B H1 2.3200 . . no
H15B C12 3.0700 . 1_545 no
H15B N1 2.7900 . . no
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
N1 H1 O1 . 0.86 2.35 2.904(3) 123 yes
O1 H1A O1 6_545 0.82 2.00 2.796(2) 163 yes
C8A H8A Cg1 1_565 0.96 2.88 3.783(4) 157 yes
C15 H15B Cg2 1_545 0.97 2.77 3.634(3) 148 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N1 C1A C2A . . . . 98.1(3) no
C9 N1 C1A C6A . . . . -82.7(4) no
C1A N1 C9 C10 . . . . 179.0(3) no
C1A N1 C9 C14 . . . . -1.2(4) no
N1 C1A C2A C3A . . . . 179.2(3) no
N1 C1A C2A C7A . . . . -4.4(4) no
C6A C1A C2A C3A . . . . 0.0(4) no
C6A C1A C2A C7A . . . . 176.4(3) no
N1 C1A C6A C5A . . . . -179.2(3) no
C2A C1A C6A C5A . . . . 0.0(4) no
C1A C2A C3A C4A . . . . 0.0(4) no
C1A C2A C3A C8A . . . . 179.5(3) no
C7A C2A C3A C4A . . . . -176.4(3) no
C7A C2A C3A C8A . . . . 3.1(4) no
C2A C3A C4A C5A . . . . 0.0(4) no
C8A C3A C4A C5A . . . . -179.5(3) no
C3A C4A C5A C6A . . . . 0.0(4) no
C4A C5A C6A C1A . . . . 0.0(4) no
N1 C9 C10 C11 . . . . -179.3(3) no
N1 C9 C10 C15 . . . . -3.0(4) no
C14 C9 C10 C11 . . . . 0.9(4) no
C14 C9 C10 C15 . . . . 177.2(2) no
N1 C9 C14 C13 . . . . 179.3(3) no
C10 C9 C14 C13 . . . . -0.9(4) no
C9 C10 C11 C12 . . . . -0.3(4) no
C15 C10 C11 C12 . . . . -176.5(3) no
C9 C10 C15 O1 . . . . 62.0(3) no
C11 C10 C15 O1 . . . . -121.8(3) no
C10 C11 C12 C13 . . . . -0.3(5) no
C11 C12 C13 C14 . . . . 0.4(5) no
C12 C13 C14 C9 . . . . 0.3(4) no
