#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520241.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_1520241
loop_
_publ_author_name
'Coles, 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              1371
_journal_year                    2008
_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         0.500
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0626P)²+0.5071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                6174
_reflns_number_total             7352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1371.cif
_cod_data_source_block           2008lsh011
_cod_depositor_comments
;
Citation :
Coles (nee Huth), Susanne L. and Threlfall, Terry L. and 
Hursthouse, Michael B. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1371)

More at:
http://ecrystals.chem.soton.ac.uk/1371/

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               1520241
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 0.2132(3) 0.34685(18) 0.61688(18) 0.0196(5) Uani 1 1 d . . .
C2 C 0.3408(3) 0.39563(19) 0.61614(18) 0.0213(5) Uani 1 1 d . . .
H2 H 0.4191 0.3596 0.6030 0.026 Uiso 1 1 calc R . .
C3 C 0.3489(3) 0.49676(19) 0.63501(18) 0.0203(5) Uani 1 1 d . . .
C4 C 0.2400(3) 0.5547(2) 0.65552(19) 0.0249(5) Uani 1 1 d . . .
H4 H 0.2499 0.6249 0.6673 0.030 Uiso 1 1 calc R . .
C5 C 0.1148(3) 0.5043(2) 0.6579(2) 0.0264(6) Uani 1 1 d . . .
H5 H 0.0376 0.5404 0.6727 0.032 Uiso 1 1 calc R . .
C6 C 0.1025(3) 0.40288(19) 0.6389(2) 0.0247(5) Uani 1 1 d . . .
H6 H 0.0164 0.3701 0.6409 0.030 Uiso 1 1 calc R . .
C7 C 0.2799(3) 0.17240(19) 0.57949(18) 0.0222(5) Uani 1 1 d . . .
C8 C 0.2145(3) 0.0711(2) 0.5520(2) 0.0282(6) Uani 1 1 d . . .
H8A H 0.2512 0.0415 0.4949 0.042 Uiso 1 1 calc R . .
H8B H 0.1115 0.0780 0.5286 0.042 Uiso 1 1 calc R . .
H8C H 0.2381 0.0276 0.6146 0.042 Uiso 1 1 calc R . .
N1 N 0.1868(2) 0.24499(16) 0.59242(16) 0.0222(4) Uani 1 1 d D . .
N2 N 0.4828(2) 0.54886(17) 0.63240(16) 0.0250(5) Uani 1 1 d . . .
O1 O 0.40698(17) 0.18865(13) 0.58985(14) 0.0273(4) Uani 1 1 d . . .
O2 O 0.5792(2) 0.49870(14) 0.61435(15) 0.0326(4) Uani 1 1 d . . .
O3 O 0.4898(2) 0.63904(15) 0.64916(17) 0.0381(5) Uani 1 1 d . . .
H1N H 0.101(2) 0.227(3) 0.590(3) 0.057(11) Uiso 1 1 d D . .
C11 C -0.2845(3) 0.01539(19) 0.63013(17) 0.0202(5) Uani 1 1 d . . .
C12 C -0.1567(3) -0.03409(18) 0.63384(18) 0.0200(5) Uani 1 1 d . . .
H12 H -0.0758 0.0016 0.6249 0.024 Uiso 1 1 calc R . .
C13 C -0.1517(3) -0.13688(19) 0.65094(18) 0.0205(5) Uani 1 1 d . . .
C14 C -0.2657(3) -0.1931(2) 0.66426(19) 0.0253(5) Uani 1 1 d . . .
H14 H -0.2586 -0.2637 0.6741 0.030 Uiso 1 1 calc R . .
C15 C -0.3910(3) -0.1425(2) 0.6626(2) 0.0273(6) Uani 1 1 d . . .
H15 H -0.4710 -0.1785 0.6725 0.033 Uiso 1 1 calc R . .
C16 C -0.3999(3) -0.04027(19) 0.64667(19) 0.0231(5) Uani 1 1 d . . .
H16 H -0.4860 -0.0067 0.6469 0.028 Uiso 1 1 calc R . .
C17 C -0.2145(3) 0.18680(19) 0.58920(18) 0.0217(5) Uani 1 1 d . . .
C18 C -0.2762(3) 0.28957(19) 0.5586(2) 0.0282(6) Uani 1 1 d . . .
H18A H -0.2507 0.3345 0.6200 0.042 Uiso 1 1 calc R . .
H18B H -0.3794 0.2846 0.5354 0.042 Uiso 1 1 calc R . .
H18C H -0.2384 0.3163 0.5007 0.042 Uiso 1 1 calc R . .
N11 N -0.3082(2) 0.11759(15) 0.60673(16) 0.0210(4) Uani 1 1 d D . .
N12 N -0.0184(2) -0.18884(16) 0.65210(16) 0.0250(5) Uani 1 1 d . . .
O11 O -0.08817(18) 0.16883(14) 0.59658(14) 0.0277(4) Uani 1 1 d . . .
O12 O 0.0796(2) -0.14023(15) 0.63139(16) 0.0342(5) Uani 1 1 d . . .
O13 O -0.0090(2) -0.27852(15) 0.67438(16) 0.0387(5) Uani 1 1 d . . .
H11N H -0.393(2) 0.139(3) 0.602(2) 0.042(10) Uiso 1 1 d D . .
C21 C 0.2492(3) -0.0666(2) 0.86885(18) 0.0224(5) Uani 1 1 d . . .
C22 C 0.1339(3) -0.00450(19) 0.86452(18) 0.0210(5) Uani 1 1 d . . .
H22 H 0.0467 -0.0311 0.8731 0.025 Uiso 1 1 calc R . .
C23 C 0.1478(3) 0.0963(2) 0.84762(18) 0.0224(5) Uani 1 1 d . . .
C24 C 0.2722(3) 0.1406(2) 0.83563(19) 0.0257(5) Uani 1 1 d . . .
H24 H 0.2797 0.2110 0.8268 0.031 Uiso 1 1 calc R . .
C25 C 0.3857(3) 0.0762(2) 0.83728(19) 0.0298(6) Uani 1 1 d . . .
H25 H 0.4721 0.1029 0.8273 0.036 Uiso 1 1 calc R . .
C26 C 0.3752(3) -0.0267(2) 0.8533(2) 0.0276(6) Uani 1 1 d . . .
H26 H 0.4535 -0.0693 0.8535 0.033 Uiso 1 1 calc R . .
C27 C 0.3250(3) -0.2451(2) 0.9028(2) 0.0282(6) Uani 1 1 d . . .
C28 C 0.2752(3) -0.3433(2) 0.9365(2) 0.0316(6) Uani 1 1 d . . .
H28A H 0.2379 -0.3848 0.8739 0.047 Uiso 1 1 calc R . .
H28B H 0.2005 -0.3313 0.9741 0.047 Uiso 1 1 calc R . .
H28C H 0.3546 -0.3779 0.9837 0.047 Uiso 1 1 calc R . .
N21 N 0.2312(2) -0.16961(16) 0.89211(17) 0.0267(5) Uani 1 1 d D . .
N22 N 0.0243(2) 0.16130(17) 0.84375(16) 0.0283(5) Uani 1 1 d . . .
O21 O 0.4448(2) -0.23506(16) 0.88691(17) 0.0400(5) Uani 1 1 d . . .
O22 O -0.0853(2) 0.12367(16) 0.85580(16) 0.0361(5) Uani 1 1 d . . .
O23 O 0.0379(2) 0.25241(14) 0.82850(16) 0.0376(5) Uani 1 1 d . . .
H21N H 0.140(2) -0.190(2) 0.905(2) 0.028(7) Uiso 1 1 d D . .
C31 C -0.2455(3) -0.38936(18) 0.88309(19) 0.0230(5) Uani 1 1 d . . .
C32 C -0.3596(3) -0.4521(2) 0.88472(18) 0.0230(5) Uani 1 1 d . . .
H32 H -0.4448 -0.4260 0.8977 0.028 Uiso 1 1 calc R . .
C33 C -0.3452(3) -0.55361(18) 0.86691(19) 0.0230(5) Uani 1 1 d . . .
C34 C -0.2235(3) -0.5962(2) 0.8494(2) 0.0272(6) Uani 1 1 d . . .
H34 H -0.2163 -0.6665 0.8397 0.033 Uiso 1 1 calc R . .
C35 C -0.1133(3) -0.5329(2) 0.8465(2) 0.0301(6) Uani 1 1 d . . .
H35 H -0.0287 -0.5601 0.8336 0.036 Uiso 1 1 calc R . .
C36 C -0.1219(3) -0.4307(2) 0.8618(2) 0.0278(6) Uani 1 1 d . . .
H36 H -0.0446 -0.3885 0.8580 0.033 Uiso 1 1 calc R . .
C37 C -0.1668(3) -0.2126(2) 0.9195(2) 0.0274(6) Uani 1 1 d . . .
C38 C -0.2211(3) -0.11107(19) 0.9418(2) 0.0276(5) Uani 1 1 d . . .
H38A H -0.1508 -0.0781 0.9984 0.041 Uiso 1 1 calc R . .
H38B H -0.3098 -0.1190 0.9641 0.041 Uiso 1 1 calc R . .
H38C H -0.2379 -0.0700 0.8774 0.041 Uiso 1 1 calc R . .
N31 N -0.2640(2) -0.28765(16) 0.90389(16) 0.0246(5) Uani 1 1 d D . .
N32 N -0.4662(2) -0.61906(19) 0.86823(17) 0.0295(5) Uani 1 1 d . . .
O31 O -0.04245(19) -0.22634(15) 0.91681(15) 0.0347(4) Uani 1 1 d . . .
O32 O -0.5740(2) -0.58204(17) 0.88566(16) 0.0382(5) Uani 1 1 d . . .
O33 O -0.4548(2) -0.70970(16) 0.85116(18) 0.0453(5) Uani 1 1 d . . .
H31N H -0.351(3) -0.255(3) 0.905(3) 0.056(11) Uiso 1 1 d 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 C2 118.7(2) . .
C6 C1 N1 117.1(2) . .
C2 C1 N1 124.1(2) . .
C3 C2 C1 118.0(2) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C2 C3 C4 124.6(2) . .
C2 C3 N2 118.1(2) . .
C4 C3 N2 117.3(2) . .
C3 C4 C5 116.5(2) . .
C3 C4 H4 121.8 . .
C5 C4 H4 121.8 . .
C6 C5 C4 120.6(2) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C1 121.6(2) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
O1 C7 N1 122.8(2) . .
O1 C7 C8 122.9(2) . .
N1 C7 C8 114.4(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 128.6(2) . .
C7 N1 H1N 118(3) . .
C1 N1 H1N 114(3) . .
O2 N2 O3 124.2(2) . .
O2 N2 C3 117.8(2) . .
O3 N2 C3 118.0(2) . .
C12 C11 N11 124.4(2) . .
C12 C11 C16 118.8(2) . .
N11 C11 C16 116.8(2) . .
C13 C12 C11 118.0(2) . .
C13 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C14 C13 C12 123.8(2) . .
C14 C13 N12 118.4(2) . .
C12 C13 N12 117.8(2) . .
C13 C14 C15 117.4(2) . .
C13 C14 H14 121.3 . .
C15 C14 H14 121.3 . .
C16 C15 C14 120.5(3) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C11 121.5(2) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
O11 C17 N11 123.6(2) . .
O11 C17 C18 121.5(2) . .
N11 C17 C18 114.9(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 128.0(2) . .
C17 N11 H11N 116(2) . .
C11 N11 H11N 116(2) . .
O13 N12 O12 123.0(2) . .
O13 N12 C13 118.5(2) . .
O12 N12 C13 118.4(2) . .
C22 C21 C26 119.8(2) . .
C22 C21 N21 116.5(2) . .
C26 C21 N21 123.7(2) . .
C23 C22 C21 118.8(2) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C24 123.8(2) . .
C22 C23 N22 118.0(2) . .
C24 C23 N22 118.1(2) . .
C23 C24 C25 116.3(2) . .
C23 C24 H24 121.8 . .
C25 C24 H24 121.8 . .
C26 C25 C24 121.5(3) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C21 119.7(2) . .
C25 C26 H26 120.2 . .
C21 C26 H26 120.2 . .
O21 C27 N21 123.0(3) . .
O21 C27 C28 121.7(2) . .
N21 C27 C28 115.3(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 129.0(2) . .
C27 N21 H21N 113.0(19) . .
C21 N21 H21N 118.0(19) . .
O22 N22 O23 123.5(2) . .
O22 N22 C23 118.9(2) . .
O23 N22 C23 117.6(2) . .
C32 C31 N31 116.0(2) . .
C32 C31 C36 119.2(2) . .
N31 C31 C36 124.8(2) . .
C33 C32 C31 118.1(2) . .
C33 C32 H32 120.9 . .
C31 C32 H32 120.9 . .
C34 C33 C32 123.6(2) . .
C34 C33 N32 118.6(2) . .
C32 C33 N32 117.8(2) . .
C35 C34 C33 117.2(2) . .
C35 C34 H34 121.4 . .
C33 C34 H34 121.4 . .
C34 C35 C36 121.9(3) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C35 C36 C31 119.8(3) . .
C35 C36 H36 120.1 . .
C31 C36 H36 120.1 . .
O31 C37 N31 122.6(3) . .
O31 C37 C38 122.1(2) . .
N31 C37 C38 115.3(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 128.6(2) . .
C37 N31 H31N 104(2) . .
C31 N31 H31N 127(2) . .
O32 N32 O33 122.8(2) . .
O32 N32 C33 119.0(2) . .
O33 N32 C33 118.1(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(3) .
C1 C2 1.404(3) .
C1 N1 1.405(3) .
C2 C3 1.370(4) .
C2 H2 0.9500 .
C3 C4 1.388(3) .
C3 N2 1.484(3) .
C4 C5 1.397(4) .
C4 H4 0.9500 .
C5 C6 1.375(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 O1 1.230(3) .
C7 N1 1.363(3) .
C7 C8 1.500(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N1 H1N 0.864(18) .
N2 O2 1.220(3) .
N2 O3 1.222(3) .
C11 C12 1.398(3) .
C11 N11 1.404(3) .
C11 C16 1.404(3) .
C12 C13 1.388(3) .
C12 H12 0.9500 .
C13 C14 1.384(4) .
C13 N12 1.467(3) .
C14 C15 1.389(4) .
C14 H14 0.9500 .
C15 C16 1.379(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 O11 1.233(3) .
C17 N11 1.355(3) .
C17 C18 1.511(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N11 H11N 0.861(18) .
N12 O13 1.229(3) .
N12 O12 1.235(3) .
C21 C22 1.386(4) .
C21 C26 1.395(3) .
C21 N21 1.426(3) .
C22 C23 1.375(4) .
C22 H22 0.9500 .
C23 C24 1.389(4) .
C23 N22 1.473(3) .
C24 C25 1.396(4) .
C24 H24 0.9500 .
C25 C26 1.395(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 O21 1.239(3) .
C27 N21 1.343(3) .
C27 C28 1.498(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N21 H21N 0.978(17) .
N22 O22 1.221(3) .
N22 O23 1.244(3) .
C31 C32 1.395(4) .
C31 N31 1.403(3) .
C31 C36 1.409(4) .
C32 C33 1.386(4) .
C32 H32 0.9500 .
C33 C34 1.381(4) .
C33 N32 1.468(3) .
C34 C35 1.372(4) .
C34 H34 0.9500 .
C35 C36 1.383(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 O31 1.232(3) .
C37 N31 1.359(3) .
C37 C38 1.506(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
N31 H31N 0.958(18) .
N32 O32 1.228(3) .
N32 O33 1.239(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 H1N O11 0.864(18) 2.016(19) 2.874(3) 172(4) .
N11 H11N O1 0.861(18) 2.026(18) 2.887(3) 180(4) 1_455
N21 H21N O31 0.978(17) 1.884(18) 2.858(3) 175(2) .
N31 H31N O21 0.958(18) 1.96(2) 2.875(3) 159(3) 1_455
