 
data_2007src1054
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C11 H11 N O'
_chemical_formula_weight          173.21
 
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            Triclinic
_symmetry_space_group_name_H-M    'P -1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    9.7504(3)
_cell_length_b                    10.2281(3)
_cell_length_c                    14.0530(5)
_cell_angle_alpha                 95.766(2)
_cell_angle_beta                  107.842(2)
_cell_angle_gamma                 96.617(2)
_cell_volume                      1311.46(8)
_cell_formula_units_Z             6
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     16164
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             'Pale Orange'
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.316
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              552
_exptl_absorpt_coefficient_mu     0.085
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_correction_T_min   0.9750
_exptl_absorpt_correction_T_max   0.9966
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)' 

_exptl_special_details
;
 SADABS was used to perform the Absorption correction
Parameter refinement on 16695 reflections reduced R(int) from 0.1392 to 0.0541
Ratio of minimum to maximum apparent transmission: 0.857568
The given Tmin and Tmax were generated using the SHELX SIZE command. 
;
 
_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  '10cm confocal mirrors'
_diffrn_measurement_device_type  
  'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             21390
_diffrn_reflns_av_R_equivalents   0.0592
_diffrn_reflns_av_sigmaI/netI     0.0674
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.95
_diffrn_reflns_theta_max          27.48
_reflns_number_total              5972
_reflns_number_gt                 4122
_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    
;
Sir2004 (Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., 
Cascarano, G., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R., 
2004)
;
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     
;
PLATON/PLUTON (Spek, A. L., 1998) & 
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. and van de Streek, J., 2006 
;
_computing_publication_material   'WinGX (Farrugia, 1999)'

 
_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)+(0.0214P)²+2.3310P] 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      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5972
_refine_ls_number_parameters      358
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1204
_refine_ls_R_factor_gt            0.0788
_refine_ls_wR_factor_ref          0.1681
_refine_ls_wR_factor_gt           0.1445
_refine_ls_goodness_of_fit_ref    1.078
_refine_ls_restrained_S_all       1.078
_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 0.9147(3) 0.0015(2) 0.3484(2) 0.0191(5) Uani 1 1 d . . .
C2 C 0.8145(3) 0.0030(2) 0.24248(19) 0.0185(5) Uani 1 1 d . . .
C3 C 0.6692(3) 0.0080(2) 0.25253(19) 0.0185(5) Uani 1 1 d . . .
C4 C 0.6851(3) 0.0091(2) 0.3554(2) 0.0198(6) Uani 1 1 d . . .
C5 C 0.5695(3) 0.0098(3) 0.3926(2) 0.0250(6) Uani 1 1 d . . .
H5 H 0.5836 0.0113 0.4626 0.030 Uiso 1 1 calc R . .
C6 C 0.4314(3) 0.0084(3) 0.3239(2) 0.0277(6) Uani 1 1 d . . .
H6 H 0.3497 0.0088 0.3471 0.033 Uiso 1 1 calc R . .
C7 C 0.4125(3) 0.0065(3) 0.2220(2) 0.0266(6) Uani 1 1 d . . .
H7 H 0.3175 0.0049 0.1762 0.032 Uiso 1 1 calc R . .
C8 C 0.5304(3) 0.0068(3) 0.1855(2) 0.0240(6) Uani 1 1 d . . .
H8 H 0.5159 0.0062 0.1154 0.029 Uiso 1 1 calc R . .
C9 C 0.8559(3) 0.0002(2) 0.1591(2) 0.0214(6) Uani 1 1 d . . .
C10 C 0.7509(3) 0.0086(3) 0.0571(2) 0.0263(6) Uani 1 1 d . . .
H10A H 0.6692 -0.0646 0.0396 0.040 Uiso 1 1 calc R . .
H10B H 0.8008 0.0021 0.0064 0.040 Uiso 1 1 calc R . .
H10C H 0.7140 0.0936 0.0587 0.040 Uiso 1 1 calc R . .
C11 C 1.0083(3) -0.0114(3) 0.1595(2) 0.0293(7) Uani 1 1 d . . .
H11A H 1.0706 -0.0132 0.2288 0.044 Uiso 1 1 calc R . .
H11B H 1.0465 0.0650 0.1333 0.044 Uiso 1 1 calc R . .
H11C H 1.0072 -0.0937 0.1168 0.044 Uiso 1 1 calc R . .
N1 N 0.8302(2) 0.0067(2) 0.40969(17) 0.0210(5) Uani 1 1 d . . .
H1 H 0.8635 0.0083 0.4756 0.025 Uiso 1 1 calc R . .
O1 O 1.0469(2) -0.00082(18) 0.37839(14) 0.0229(4) Uani 1 1 d . . .
C101 C 1.1804(3) 0.3134(2) 0.67501(19) 0.0190(5) Uani 1 1 d . . .
C102 C 1.0822(3) 0.3172(2) 0.5693(2) 0.0193(5) Uani 1 1 d . . .
C103 C 0.9363(3) 0.3213(2) 0.57864(19) 0.0192(6) Uani 1 1 d . . .
C104 C 0.9502(3) 0.3190(2) 0.6811(2) 0.0212(6) Uani 1 1 d . . .
C105 C 0.8340(3) 0.3202(3) 0.7174(2) 0.0257(6) Uani 1 1 d . . .
H105 H 0.8472 0.3190 0.7871 0.031 Uiso 1 1 calc R . .
C106 C 0.6973(3) 0.3231(3) 0.6493(2) 0.0280(6) Uani 1 1 d . . .
H106 H 0.6155 0.3240 0.6724 0.034 Uiso 1 1 calc R . .
C107 C 0.6796(3) 0.3249(3) 0.5477(2) 0.0291(6) Uani 1 1 d . . .
H107 H 0.5854 0.3269 0.5019 0.035 Uiso 1 1 calc R . .
C108 C 0.7983(3) 0.3238(3) 0.5115(2) 0.0268(6) Uani 1 1 d . . .
H108 H 0.7848 0.3247 0.4417 0.032 Uiso 1 1 calc R . .
C109 C 1.1276(3) 0.3190(2) 0.4874(2) 0.0213(6) Uani 1 1 d . . .
C110 C 1.0276(3) 0.3347(3) 0.3856(2) 0.0314(7) Uani 1 1 d . . .
H11D H 0.9703 0.2482 0.3516 0.047 Uiso 1 1 calc R . .
H11E H 1.0855 0.3687 0.3448 0.047 Uiso 1 1 calc R . .
H11F H 0.9618 0.3973 0.3937 0.047 Uiso 1 1 calc R . .
C111 C 1.2798(3) 0.3054(3) 0.4896(2) 0.0290(7) Uani 1 1 d . . .
H11G H 1.3339 0.2812 0.5549 0.043 Uiso 1 1 calc R . .
H11H H 1.3284 0.3901 0.4802 0.043 Uiso 1 1 calc R . .
H11I H 1.2766 0.2360 0.4353 0.043 Uiso 1 1 calc R . .
N101 N 1.0952(2) 0.3153(2) 0.73532(17) 0.0216(5) Uani 1 1 d . . .
H101 H 1.1277 0.3143 0.8009 0.026 Uiso 1 1 calc R . .
O101 O 1.3130(2) 0.31170(18) 0.70609(14) 0.0242(4) Uani 1 1 d . . .
C201 C 0.3470(3) 0.3250(2) -0.0211(2) 0.0202(6) Uani 1 1 d . . .
C202 C 0.4479(3) 0.3417(2) 0.0863(2) 0.0194(5) Uani 1 1 d . . .
C203 C 0.5959(3) 0.3479(2) 0.0787(2) 0.0200(6) Uani 1 1 d . . .
C204 C 0.5804(3) 0.3330(2) -0.0249(2) 0.0202(6) Uani 1 1 d . . .
C205 C 0.6974(3) 0.3345(3) -0.0603(2) 0.0243(6) Uani 1 1 d . . .
H205 H 0.6835 0.3230 -0.1307 0.029 Uiso 1 1 calc R . .
C206 C 0.8367(3) 0.3533(3) 0.0099(2) 0.0258(6) Uani 1 1 d . . .
H206 H 0.9194 0.3558 -0.0125 0.031 Uiso 1 1 calc R . .
C207 C 0.8552(3) 0.3686(3) 0.1127(2) 0.0279(6) Uani 1 1 d . . .
H207 H 0.9509 0.3813 0.1598 0.033 Uiso 1 1 calc R . .
C208 C 0.7363(3) 0.3658(3) 0.1479(2) 0.0246(6) Uani 1 1 d . . .
H208 H 0.7506 0.3759 0.2183 0.030 Uiso 1 1 calc R . .
C209 C 0.4052(3) 0.3485(2) 0.1693(2) 0.0204(6) Uani 1 1 d . . .
C210 C 0.5128(3) 0.3655(3) 0.2744(2) 0.0283(6) Uani 1 1 d . . .
H21A H 0.5684 0.2911 0.2811 0.043 Uiso 1 1 calc R . .
H21B H 0.4603 0.3674 0.3237 0.043 Uiso 1 1 calc R . .
H21C H 0.5797 0.4492 0.2867 0.043 Uiso 1 1 calc R . .
C211 C 0.2486(3) 0.3408(3) 0.1650(2) 0.0288(6) Uani 1 1 d . . .
H21D H 0.1857 0.3261 0.0944 0.043 Uiso 1 1 calc R . .
H21E H 0.2346 0.4243 0.1990 0.043 Uiso 1 1 calc R . .
H21F H 0.2232 0.2670 0.1990 0.043 Uiso 1 1 calc R . .
N201 N 0.4328(2) 0.3184(2) -0.08114(17) 0.0212(5) Uani 1 1 d . . .
H201 H 0.3992 0.3063 -0.1476 0.025 Uiso 1 1 calc R . .
O201 O 0.2127(2) 0.31515(18) -0.05334(14) 0.0236(4) 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 O1 1.232(3) . ?
C1 N1 1.363(3) . ?
C1 C2 1.512(4) . ?
C2 C9 1.351(4) . ?
C2 C3 1.472(4) . ?
C3 C8 1.390(4) . ?
C3 C4 1.404(3) . ?
C4 C5 1.381(4) . ?
C4 N1 1.391(3) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.502(4) . ?
C9 C10 1.502(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N1 H1 0.8800 . ?
C101 O101 1.234(3) . ?
C101 N101 1.357(3) . ?
C101 C102 1.508(4) . ?
C102 C109 1.355(4) . ?
C102 C103 1.473(4) . ?
C103 C108 1.391(4) . ?
C103 C104 1.407(4) . ?
C104 C105 1.378(4) . ?
C104 N101 1.393(3) . ?
C105 C106 1.388(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.386(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.401(4) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C111 1.497(4) . ?
C109 C110 1.500(4) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
N101 H101 0.8800 . ?
C201 O201 1.235(3) . ?
C201 N201 1.360(3) . ?
C201 C202 1.509(4) . ?
C202 C209 1.351(4) . ?
C202 C203 1.474(4) . ?
C203 C208 1.394(4) . ?
C203 C204 1.408(4) . ?
C204 C205 1.376(4) . ?
C204 N201 1.396(3) . ?
C205 C206 1.390(4) . ?
C205 H205 0.9500 . ?
C206 C207 1.390(4) . ?
C206 H206 0.9500 . ?
C207 C208 1.391(4) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
C209 C211 1.502(4) . ?
C209 C210 1.507(4) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
N201 H201 0.8800 . ?
 
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
O1 C1 N1 124.2(2) . . ?
O1 C1 C2 129.4(2) . . ?
N1 C1 C2 106.4(2) . . ?
C9 C2 C3 129.6(2) . . ?
C9 C2 C1 125.2(2) . . ?
C3 C2 C1 105.3(2) . . ?
C8 C3 C4 118.2(2) . . ?
C8 C3 C2 134.9(2) . . ?
C4 C3 C2 106.8(2) . . ?
C5 C4 N1 127.3(2) . . ?
C5 C4 C3 123.0(3) . . ?
N1 C4 C3 109.8(2) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 119.4(3) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C2 C9 C11 123.7(3) . . ?
C2 C9 C10 121.9(3) . . ?
C11 C9 C10 114.4(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 N1 C4 111.7(2) . . ?
C1 N1 H1 124.1 . . ?
C4 N1 H1 124.1 . . ?
O101 C101 N101 123.8(2) . . ?
O101 C101 C102 129.5(2) . . ?
N101 C101 C102 106.7(2) . . ?
C109 C102 C103 130.4(3) . . ?
C109 C102 C101 124.5(2) . . ?
C103 C102 C101 105.1(2) . . ?
C108 C103 C104 118.0(2) . . ?
C108 C103 C102 135.0(2) . . ?
C104 C103 C102 107.0(2) . . ?
C105 C104 N101 127.7(3) . . ?
C105 C104 C103 123.0(3) . . ?
N101 C104 C103 109.3(2) . . ?
C104 C105 C106 118.2(3) . . ?
C104 C105 H105 120.9 . . ?
C106 C105 H105 120.9 . . ?
C107 C106 C105 120.4(3) . . ?
C107 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
C106 C107 C108 121.0(3) . . ?
C106 C107 H107 119.5 . . ?
C108 C107 H107 119.5 . . ?
C103 C108 C107 119.4(3) . . ?
C103 C108 H108 120.3 . . ?
C107 C108 H108 120.3 . . ?
C102 C109 C111 123.7(3) . . ?
C102 C109 C110 122.2(3) . . ?
C111 C109 C110 114.1(2) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C101 N101 C104 112.0(2) . . ?
C101 N101 H101 124.0 . . ?
C104 N101 H101 124.0 . . ?
O201 C201 N201 124.0(2) . . ?
O201 C201 C202 129.6(2) . . ?
N201 C201 C202 106.4(2) . . ?
C209 C202 C203 129.5(3) . . ?
C209 C202 C201 125.1(2) . . ?
C203 C202 C201 105.4(2) . . ?
C208 C203 C204 118.2(2) . . ?
C208 C203 C202 135.0(2) . . ?
C204 C203 C202 106.8(2) . . ?
C205 C204 N201 127.9(2) . . ?
C205 C204 C203 122.8(3) . . ?
N201 C204 C203 109.3(2) . . ?
C204 C205 C206 118.2(3) . . ?
C204 C205 H205 120.9 . . ?
C206 C205 H205 120.9 . . ?
C207 C206 C205 120.2(3) . . ?
C207 C206 H206 119.9 . . ?
C205 C206 H206 119.9 . . ?
C206 C207 C208 121.3(3) . . ?
C206 C207 H207 119.4 . . ?
C208 C207 H207 119.4 . . ?
C207 C208 C203 119.4(3) . . ?
C207 C208 H208 120.3 . . ?
C203 C208 H208 120.3 . . ?
C202 C209 C211 123.4(3) . . ?
C202 C209 C210 122.0(3) . . ?
C211 C209 C210 114.6(2) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C201 N201 C204 112.0(2) . . ?
C201 N201 H201 124.0 . . ?
C204 N201 H201 124.0 . . ?
 
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 O1  0.88 1.98 2.859(3) 174.2 2_756
N101 H101 O201  0.88 1.96 2.837(3) 176.3 1_656
N201 H201 O101  0.88 1.98 2.848(3) 169.5 1_454
 
_diffrn_measured_fraction_theta_max    0.991
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.991
_refine_diff_density_max    0.356
_refine_diff_density_min   -0.312
_refine_diff_density_rms    0.063
