#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520248.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_1520248
loop_
_publ_author_name
'Huth, Susanne L.'
'Threlfall, Terry L.'
'Hursthouse, Michael B.'
_publ_section_title
;
 N-(3-Nitrophenyl)acetamide
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              541
_journal_year                    2008
_chemical_formula_moiety         'C8 H8 N2 O3'
_chemical_formula_sum            'C8 H8 N2 O3'
_chemical_formula_weight         180.16
_chemical_name_systematic
;
 N-(3-nitrophenyl)acetamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.791(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7285(5)
_cell_length_b                   13.3392(7)
_cell_length_c                   12.9849(5)
_cell_measurement_reflns_used    46157
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1636.48(14)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24447
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.4(9)
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0503
_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)+(0.0639P)²+0.5114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                6174
_reflns_number_total             7352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-541.cif
_cod_data_source_block           2008lsh011
_cod_depositor_comments
;
Citation :
Huth, Susanne L. and Threlfall, Terry L. and 
Hursthouse, Michael B. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/541)

More at:
http://ecrystals.chem.soton.ac.uk/541/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1520248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.2454(3) 1.30074(18) 0.11686(19) 0.0234(5) Uani 1 1 d . . .
C2 C 0.1218(3) 1.3421(2) 0.1381(2) 0.0281(6) Uani 1 1 d . . .
H2 H 0.0445 1.2999 0.1419 0.034 Uiso 1 1 calc R . .
C3 C 0.1133(3) 1.4442(2) 0.1535(2) 0.0305(6) Uani 1 1 d . . .
H3 H 0.0287 1.4713 0.1664 0.037 Uiso 1 1 calc R . .
C4 C 0.2235(3) 1.5075(2) 0.1506(2) 0.0275(6) Uani 1 1 d . . .
H4 H 0.2162 1.5778 0.1601 0.033 Uiso 1 1 calc R . .
C5 C 0.3453(3) 1.46493(18) 0.13319(19) 0.0234(5) Uani 1 1 d . . .
C6 C 0.3596(3) 1.36344(19) 0.11526(18) 0.0235(5) Uani 1 1 d . . .
H6 H 0.4448 1.3373 0.1023 0.028 Uiso 1 1 calc R . .
C7 C 0.1668(3) 1.1240(2) 0.0804(2) 0.0276(6) Uani 1 1 d . . .
C8 C 0.2211(3) 1.0224(2) 0.0582(2) 0.0280(6) Uani 1 1 d . . .
H8A H 0.2385 0.9816 0.1227 0.042 Uiso 1 1 calc R . .
H8B H 0.3095 1.0304 0.0354 0.042 Uiso 1 1 calc R . .
H8C H 0.1505 0.9893 0.0020 0.042 Uiso 1 1 calc R . .
N1 N 0.2637(2) 1.19887(16) 0.09612(16) 0.0249(5) Uani 1 1 d . . .
H1 H 0.3498 1.1813 0.0929 0.030 Uiso 1 1 calc R . .
N2 N 0.4662(2) 1.53039(18) 0.13185(17) 0.0299(5) Uani 1 1 d . . .
O1 O 0.04253(19) 1.13759(15) 0.08322(15) 0.0351(5) Uani 1 1 d . . .
O2 O 0.4548(2) 1.62105(16) 0.14884(18) 0.0458(5) Uani 1 1 d . . .
O3 O 0.5740(2) 1.49334(17) 0.11431(16) 0.0387(5) Uani 1 1 d . . .
C11 C -0.2492(3) 0.9780(2) 0.13120(18) 0.0227(5) Uani 1 1 d . . .
C12 C -0.3751(3) 0.9380(2) 0.1467(2) 0.0279(6) Uani 1 1 d . . .
H12 H -0.4534 0.9806 0.1464 0.033 Uiso 1 1 calc R . .
C13 C -0.3857(3) 0.8352(2) 0.16270(19) 0.0302(6) Uani 1 1 d . . .
H13 H -0.4721 0.8084 0.1726 0.036 Uiso 1 1 calc R . .
C14 C -0.2722(3) 0.7707(2) 0.16443(19) 0.0260(6) Uani 1 1 d . . .
H14 H -0.2796 0.7004 0.1733 0.031 Uiso 1 1 calc R . .
C15 C -0.1479(3) 0.81499(19) 0.15241(18) 0.0228(5) Uani 1 1 d . . .
C16 C -0.1338(3) 0.91582(19) 0.13551(18) 0.0214(5) Uani 1 1 d . . .
H16 H -0.0466 0.9424 0.1269 0.026 Uiso 1 1 calc R . .
C17 C -0.3251(3) 1.1564(2) 0.0973(2) 0.0286(6) Uani 1 1 d . . .
C18 C -0.2752(3) 1.2546(2) 0.0635(2) 0.0319(6) Uani 1 1 d . . .
H18A H -0.3545 1.2890 0.0160 0.048 Uiso 1 1 calc R . .
H18B H -0.2002 1.2426 0.0263 0.048 Uiso 1 1 calc R . .
H18C H -0.2384 1.2963 0.1261 0.048 Uiso 1 1 calc R . .
N11 N -0.2315(2) 1.08094(16) 0.10784(16) 0.0272(5) Uani 1 1 d . . .
H11 H -0.1474 1.0973 0.0991 0.033 Uiso 1 1 calc R . .
N12 N -0.0243(2) 0.74998(17) 0.15628(16) 0.0288(5) Uani 1 1 d . . .
O11 O -0.4448(2) 1.14630(16) 0.11303(18) 0.0404(5) Uani 1 1 d . . .
O12 O -0.0378(2) 0.65892(14) 0.17157(16) 0.0379(5) Uani 1 1 d . . .
O13 O 0.0853(2) 0.78761(16) 0.14418(16) 0.0366(5) Uani 1 1 d . . .
C21 C -0.2845(3) 0.39599(19) 0.63007(17) 0.0205(5) Uani 1 1 d . . .
C22 C -0.1568(3) 0.44536(18) 0.63382(18) 0.0202(5) Uani 1 1 d . . .
H22 H -0.0759 0.4097 0.6249 0.024 Uiso 1 1 calc R . .
C23 C -0.1518(3) 0.54820(19) 0.65097(18) 0.0209(5) Uani 1 1 d . . .
C24 C -0.2656(3) 0.6044(2) 0.66419(18) 0.0256(5) Uani 1 1 d . . .
H24 H -0.2585 0.6750 0.6740 0.031 Uiso 1 1 calc R . .
C25 C -0.3910(3) 0.5538(2) 0.6626(2) 0.0274(6) Uani 1 1 d . . .
H25 H -0.4711 0.5898 0.6725 0.033 Uiso 1 1 calc R . .
C26 C -0.3998(3) 0.45158(18) 0.64673(19) 0.0235(5) Uani 1 1 d . . .
H26 H -0.4858 0.4180 0.6471 0.028 Uiso 1 1 calc R . .
C27 C -0.2145(3) 0.22452(19) 0.58921(18) 0.0220(5) Uani 1 1 d . . .
C28 C -0.2762(3) 0.12180(19) 0.5586(2) 0.0285(6) Uani 1 1 d . . .
H28A H -0.2386 0.0951 0.5006 0.043 Uiso 1 1 calc R . .
H28B H -0.3795 0.1268 0.5356 0.043 Uiso 1 1 calc R . .
H28C H -0.2507 0.0769 0.6199 0.043 Uiso 1 1 calc R . .
N21 N -0.3083(2) 0.29371(15) 0.60669(16) 0.0214(4) Uani 1 1 d . . .
H21 H -0.3948 0.2719 0.6029 0.026 Uiso 1 1 calc R . .
N22 N -0.0184(2) 0.60018(16) 0.65211(16) 0.0252(5) Uani 1 1 d . . .
O21 O -0.08824(18) 0.24254(14) 0.59654(14) 0.0281(4) Uani 1 1 d . . .
O22 O -0.0090(2) 0.68981(15) 0.67441(16) 0.0391(5) Uani 1 1 d . . .
O23 O 0.0797(2) 0.55152(15) 0.63142(16) 0.0346(5) Uani 1 1 d . . .
C31 C 0.2132(3) 0.06453(18) 0.61685(18) 0.0201(5) Uani 1 1 d . . .
C32 C 0.3408(3) 0.01571(19) 0.61613(18) 0.0215(5) Uani 1 1 d . . .
H32 H 0.4191 0.0517 0.6030 0.026 Uiso 1 1 calc R . .
C33 C 0.3489(3) -0.08549(19) 0.63504(18) 0.0206(5) Uani 1 1 d . . .
C34 C 0.2400(3) -0.1433(2) 0.65555(19) 0.0253(6) Uani 1 1 d . . .
H34 H 0.2500 -0.2135 0.6674 0.030 Uiso 1 1 calc R . .
C35 C 0.1149(3) -0.0930(2) 0.6578(2) 0.0267(6) Uani 1 1 d . . .
H35 H 0.0376 -0.1291 0.6725 0.032 Uiso 1 1 calc R . .
C36 C 0.1025(3) 0.00840(19) 0.6390(2) 0.0252(5) Uani 1 1 d . . .
H36 H 0.0165 0.0411 0.6412 0.030 Uiso 1 1 calc R . .
C37 C 0.2800(3) 0.23891(19) 0.57951(18) 0.0225(5) Uani 1 1 d . . .
C38 C 0.2145(3) 0.3401(2) 0.5519(2) 0.0286(6) Uani 1 1 d . . .
H38A H 0.2380 0.3836 0.6145 0.043 Uiso 1 1 calc R . .
H38B H 0.1115 0.3331 0.5284 0.043 Uiso 1 1 calc R . .
H38C H 0.2513 0.3698 0.4949 0.043 Uiso 1 1 calc R . .
N31 N 0.1870(2) 0.16632(15) 0.59255(15) 0.0224(4) Uani 1 1 d . . .
H31A H 0.0987 0.1859 0.5847 0.027 Uiso 1 1 calc R . .
N32 N 0.4828(2) -0.13760(17) 0.63241(16) 0.0254(5) Uani 1 1 d . . .
O31 O 0.40699(17) 0.22271(13) 0.58988(14) 0.0277(4) Uani 1 1 d . . .
O32 O 0.4899(2) -0.22768(15) 0.64919(17) 0.0385(5) Uani 1 1 d . . .
O33 O 0.5792(2) -0.08739(15) 0.61439(15) 0.0331(5) 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
C6 C1 N1 116.0(2) . .
C6 C1 C2 119.2(2) . .
N1 C1 C2 124.7(2) . .
C3 C2 C1 119.9(3) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C4 C3 C2 121.9(3) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 117.2(2) . .
C3 C4 H4 121.4 . .
C5 C4 H4 121.4 . .
C4 C5 C6 123.6(2) . .
C4 C5 N2 118.6(2) . .
C6 C5 N2 117.8(2) . .
C5 C6 C1 118.1(2) . .
C5 C6 H6 121.0 . .
C1 C6 H6 121.0 . .
O1 C7 N1 122.6(3) . .
O1 C7 C8 122.0(2) . .
N1 C7 C8 115.4(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 N1 C1 128.8(2) . .
C7 N1 H1 115.6 . .
C1 N1 H1 115.6 . .
O3 N2 O2 122.9(2) . .
O3 N2 C5 119.0(2) . .
O2 N2 C5 118.2(2) . .
C16 C11 C12 119.7(2) . .
C16 C11 N11 116.6(2) . .
C12 C11 N11 123.6(2) . .
C11 C12 C13 119.8(2) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 121.5(3) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 116.3(2) . .
C15 C14 H14 121.8 . .
C13 C14 H14 121.8 . .
C16 C15 C14 123.8(2) . .
C16 C15 N12 118.0(2) . .
C14 C15 N12 118.1(2) . .
C15 C16 C11 118.8(2) . .
C15 C16 H16 120.6 . .
C11 C16 H16 120.6 . .
O11 C17 N11 122.9(3) . .
O11 C17 C18 121.8(2) . .
N11 C17 C18 115.3(2) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 N11 C11 129.1(2) . .
C17 N11 H11 115.4 . .
C11 N11 H11 115.4 . .
O13 N12 O12 123.4(2) . .
O13 N12 C15 118.9(2) . .
O12 N12 C15 117.7(2) . .
C22 C21 C26 118.8(2) . .
C22 C21 N21 124.4(2) . .
C26 C21 N21 116.7(2) . .
C23 C22 C21 118.0(2) . .
C23 C22 H22 121.0 . .
C21 C22 H22 121.0 . .
C24 C23 C22 123.9(2) . .
C24 C23 N22 118.4(2) . .
C22 C23 N22 117.8(2) . .
C23 C24 C25 117.4(2) . .
C23 C24 H24 121.3 . .
C25 C24 H24 121.3 . .
C26 C25 C24 120.4(3) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C21 121.4(2) . .
C25 C26 H26 119.3 . .
C21 C26 H26 119.3 . .
O21 C27 N21 123.6(2) . .
O21 C27 C28 121.6(2) . .
N21 C27 C28 114.9(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 N21 C21 127.9(2) . .
C27 N21 H21 116.0 . .
C21 N21 H21 116.0 . .
O22 N22 O23 123.1(2) . .
O22 N22 C23 118.5(2) . .
O23 N22 C23 118.4(2) . .
C36 C31 N31 117.2(2) . .
C36 C31 C32 118.6(2) . .
N31 C31 C32 124.1(2) . .
C33 C32 C31 117.9(2) . .
C33 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
C32 C33 C34 124.6(2) . .
C32 C33 N32 118.0(2) . .
C34 C33 N32 117.3(2) . .
C33 C34 C35 116.5(2) . .
C33 C34 H34 121.8 . .
C35 C34 H34 121.8 . .
C36 C35 C34 120.6(2) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C31 121.6(2) . .
C35 C36 H36 119.2 . .
C31 C36 H36 119.2 . .
O31 C37 N31 122.7(2) . .
O31 C37 C38 122.9(2) . .
N31 C37 C38 114.4(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 N31 C31 128.7(2) . .
C37 N31 H31A 115.6 . .
C31 N31 H31A 115.6 . .
O33 N32 O32 124.2(2) . .
O33 N32 C33 117.8(2) . .
O32 N32 C33 118.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.395(4) .
C1 N1 1.405(3) .
C1 C2 1.409(4) .
C2 C3 1.381(4) .
C2 H2 0.9500 .
C3 C4 1.373(4) .
C3 H3 0.9500 .
C4 C5 1.380(4) .
C4 H4 0.9500 .
C5 C6 1.386(3) .
C5 N2 1.468(3) .
C6 H6 0.9500 .
C7 O1 1.232(3) .
C7 N1 1.356(3) .
C7 C8 1.506(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N1 H1 0.8800 .
N2 O3 1.229(3) .
N2 O2 1.239(3) .
C11 C16 1.386(4) .
C11 C12 1.394(3) .
C11 N11 1.425(3) .
C12 C13 1.395(4) .
C12 H12 0.9500 .
C13 C14 1.395(4) .
C13 H13 0.9500 .
C14 C15 1.388(4) .
C14 H14 0.9500 .
C15 C16 1.375(4) .
C15 N12 1.473(3) .
C16 H16 0.9500 .
C17 O11 1.237(3) .
C17 N11 1.342(3) .
C17 C18 1.498(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N11 H11 0.8800 .
N12 O13 1.222(3) .
N12 O12 1.243(3) .
C21 C22 1.396(3) .
C21 C26 1.404(3) .
C21 N21 1.405(3) .
C22 C23 1.389(3) .
C22 H22 0.9500 .
C23 C24 1.382(4) .
C23 N22 1.468(3) .
C24 C25 1.390(4) .
C24 H24 0.9500 .
C25 C26 1.379(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 O21 1.233(3) .
C27 N21 1.355(3) .
C27 C28 1.511(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N21 H21 0.8800 .
N22 O22 1.228(3) .
N22 O23 1.235(3) .
C31 C36 1.397(3) .
C31 N31 1.403(3) .
C31 C32 1.404(3) .
C32 C33 1.371(4) .
C32 H32 0.9500 .
C33 C34 1.387(3) .
C33 N32 1.484(3) .
C34 C35 1.396(4) .
C34 H34 0.9500 .
C35 C36 1.374(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 O31 1.230(3) .
C37 N31 1.363(3) .
C37 C38 1.499(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
N31 H31A 0.8800 .
N32 O33 1.220(3) .
N32 O32 1.220(3) .
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
N1 H1 O11 0.88 2.01 2.878(3) 169.9 1_655
N11 H11 O1 0.88 1.98 2.862(3) 178.1 .
N21 H21 O31 0.88 2.01 2.886(3) 178.4 1_455
N31 H31A O21 0.88 2.01 2.876(3) 168.2 .
