 
data_2008lsh011
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 N-(3-nitrophenyl)acetamide
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C8 H8 N2 O3'
_chemical_formula_sum
 'C8 H8 N2 O3'
_chemical_formula_weight          180.16
 
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'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P21
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    9.7285(5)
_cell_length_b                    13.3392(7)
_cell_length_c                    12.9849(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  103.791(3)
_cell_angle_gamma                 90.00
_cell_volume                      1636.48(14)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     46157
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        'cut prism'
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.463
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              752
_exptl_absorpt_coefficient_mu     0.114
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9665
_exptl_absorpt_correction_T_max   0.9775
_exptl_absorpt_process_details    
'SADABS 2007/2 (Sheldrick, G.M., 2007)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    'graphite'
_diffrn_measurement_device_type   
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   '9.091'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             24447
_diffrn_reflns_av_R_equivalents   0.0426
_diffrn_reflns_av_sigmaI/netI     0.0490
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.99
_diffrn_reflns_theta_max          27.50
_reflns_number_total              7352
_reflns_number_gt                 6174
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0639P)²+0.5114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.022(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    1.4(9)
_refine_ls_number_reflns          7352
_refine_ls_number_parameters      474
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0649
_refine_ls_R_factor_gt            0.0503
_refine_ls_wR_factor_ref          0.1287
_refine_ls_wR_factor_gt           0.1210
_refine_ls_goodness_of_fit_ref    1.068
_refine_ls_restrained_S_all       1.068
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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 . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
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_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
 _geom_angle_publ_flag
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_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 .
 
_diffrn_measured_fraction_theta_max    0.990
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.990
_refine_diff_density_max    0.561
_refine_diff_density_min   -0.246
_refine_diff_density_rms    0.054

