#------------------------------------------------------------------------------
#$Date: 2024-08-07 00:33:12 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312557
loop_
_publ_author_name
'Kumar, Anil'
'Jha, Kunal Kumar'
'Olech, Barbara'
'Goral, Tomasz'
'Malinska, Maura'
'Woźniak, Krzysztof'
'Dominiak, Paulina Maria'
_publ_section_title
;
TAAM refinement on high-resolution experimental and simulated 3D
ED/MicroED data for organic molecules.
;
_journal_coeditor_code EQ3017
_journal_issue 'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first 264
_journal_page_last 277
_journal_paper_doi 10.1107/S2053229624005357
_journal_volume 80
_journal_year 2024
_chemical_absolute_configuration unk
_chemical_formula_iupac 'C3 H7 N O2'
_chemical_formula_moiety 'C3 H7 N O2'
_chemical_formula_sum 'C3 H7 N O2'
_chemical_formula_weight 89.094
_chemical_name_systematic
;
L-Alanine
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_primary iterative
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.89(7)
_cell_length_b 5.99(11)
_cell_length_c 12.22(8)
_cell_measurement_reflns_used 1519
_cell_measurement_temperature 81.00
_cell_measurement_theta_max 1.2760
_cell_measurement_theta_min 0.1700
_cell_volume 431(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
olex2.refine (Bourhis et al., 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al., 2015)
;
_diffrn_ambient_temperature 81.00
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.7805
_diffrn_measured_fraction_theta_max 0.8192
_diffrn_measurement_device_type
'ThermoFisher 200kV Glacios TEM with CetaD CMOS'
_diffrn_measurement_method 'continuous rotation electron diffraction'
_diffrn_radiation_monochromator none
_diffrn_radiation_probe electron
_diffrn_radiation_type electron
_diffrn_radiation_wavelength 0.02510
_diffrn_reflns_av_R_equivalents 0.1659
_diffrn_reflns_av_unetI/netI 0.1288
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 5996
_diffrn_reflns_theta_full 0.8629
_diffrn_reflns_theta_max 1.28
_diffrn_reflns_theta_min 0.17
_diffrn_source 'electron diffractometer'
_exptl_absorpt_coefficient_mu 0.000
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.06926
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_density_diffrn 1.372
_exptl_crystal_description Niddle
_exptl_crystal_F_000 67.016
_refine_diff_density_max 0.1950
_refine_diff_density_min -0.1957
_refine_ls_abs_structure_details
;
Hooft, R.W.W., Straver, L.H. & Spek, A.L. (2010). J. Appl. Cryst. 43,
665-668.
;
_refine_ls_abs_structure_Flack 0E1(2)
_refine_ls_goodness_of_fit_ref 1.1919
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_constraints 0
_refine_ls_number_parameters 83
_refine_ls_number_reflns 2145
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.1919
_refine_ls_R_factor_all 0.1907
_refine_ls_R_factor_gt 0.1388
_refine_ls_shift/su_max 0.0006
_refine_ls_shift/su_mean 0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.3712
_refine_ls_wR_factor_ref 0.4199
_reflns_number_gt 1178
_reflns_number_total 2145
_reflns_threshold_expression I>=2u(I)
_iucr_refine_instructions_details
;
TITL ala_657_gain_2 in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
REM SFAC C H N O
CELL 0.0251 5.890788 5.992837 12.221058 90 90 90
ZERR 4 0.069337 0.106016 0.082622 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C 0.731 36.995 1.195 11.297 0.456 2.814 0.125 0.346 0 0 0 0 0.77 12.011
SFAC H 0.375 15.495 0.141 4.126 0.022 0.025 -0.101 46.884 0 0 0 0 0.32 1.008
SFAC N 0.572 28.846 1.042 9.054 0.465 2.421 0.131 0.317 0 0 0 0 0.75 14.007
SFAC O 0.455 23.78 0.917 7.622 0.472 2.144 0.138 0.296 0 0 0 0 0.73 15.999
UNIT 12 28 4 8
TEMP -192.15
CONF
MORE -1
BOND $H
list 3
ACTA
SHEL 100 0.56
WGHT 0.2
FVAR 43.826649
REM
REM
REM
O1 4 0.23865 0.55513 0.68490 11.00000 0.01872 0.03289 0.02567 =
0.00186 0.00029 -0.00201
O2 4 0.37320 0.27171 0.58424 11.00000 0.02445 0.03071 0.02752 =
-0.00653 -0.00251 -0.00116
C1 1 0.39733 0.44311 0.64244 11.00000 0.01985 0.02297 0.02340 =
-0.00188 -0.00083 0.00026
C2 1 0.64511 0.52925 0.66167 11.00000 0.01982 0.02095 0.02198 =
0.00097 0.00005 -0.00350
H1 2 0.66438 0.57275 0.75386 11.00000 0.03428
N1 3 0.81475 0.34829 0.63725 11.00000 0.01820 0.03273 0.02172 =
-0.00066 -0.00024 0.00083
H2 2 0.80259 0.28720 0.55925 11.00000 0.02000
H3 2 0.98259 0.41610 0.65166 11.00000 0.03460
H4 2 0.78469 0.22823 0.69459 11.00000 0.02956
C3 1 0.69400 0.73423 0.59118 11.00000 0.02411 0.02484 0.02928 =
-0.00053 0.00266 -0.00086
H5 2 0.69510 0.66430 0.49818 11.00000 0.06287
H6 2 0.56063 0.84053 0.61541 11.00000 0.06449
H7 2 0.87433 0.78800 0.61487 11.00000 0.04263
HKLF 4
END
Q1 1 0.65 0.4 0.655556 11 0.05 0.19
Q2 1 0.4 0.1 0.577778 11 0.05 0.17
Q3 1 0.9 0.55 0.677778 11 0.05 0.16
Q4 1 0.4 0.6 0.644444 11 0.05 0.16
Q5 1 0.7 0.5 0.566667 11 0.05 0.15
REM The information below was added by Olex2.
REM
REM R1 = 0.1388 for 1178 Fo > 4sig(Fo) and 0.1907 for all 2145 data
REM 83 parameters refined using 0 restraints
REM Highest difference peak 0.1950, deepest hole -0.1957
REM Mean Shift 0.0002, Max Shift 0.0006.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1907
REM R1_gt = 0.1388
REM wR_ref = 0.4199
REM GOOF = 1.1919
REM Shift_max = 0.0006
REM Shift_mean = 0.0002
REM Reflections_all = 2145
REM Reflections_gt = 1178
REM Parameters = 83
REM Hole = -0.216
REM Peak = 0.207
REM Flack = 1(23)
;
_cod_data_source_file eq3017.cif
_cod_data_source_block LAlaIAM
_cod_original_sg_symbol_Hall ' P 2ac 2ab'
_cod_database_code 2312557
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
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_adp_type
_atom_site_occupancy
O O1 0.2386(5) 0.5551(7) 0.6849(3) 0.0258(7) Uani 1.000000
O O2 0.3732(6) 0.2717(7) 0.5842(3) 0.0276(8) Uani 1.000000
C C1 0.3973(6) 0.4431(9) 0.6424(3) 0.0221(8) Uani 1.000000
C C2 0.6451(6) 0.5292(8) 0.6617(3) 0.0209(8) Uani 1.000000
H H1 0.664(4) 0.573(6) 0.754(2) 0.034(5) Uiso 1.000000
N N1 0.8147(5) 0.3483(8) 0.6373(3) 0.0242(8) Uani 1.000000
H H2 0.803(3) 0.287(4) 0.5592(16) 0.020(3) Uiso 1.000000
H H3 0.983(4) 0.416(5) 0.652(2) 0.035(5) Uiso 1.000000
H H4 0.785(4) 0.228(5) 0.695(2) 0.030(5) Uiso 1.000000
C C3 0.6940(7) 0.7342(10) 0.5912(4) 0.0261(9) Uani 1.000000
H H5 0.695(7) 0.664(9) 0.498(4) 0.063(10) Uiso 1.000000
H H6 0.561(8) 0.841(9) 0.615(3) 0.064(10) Uiso 1.000000
H H7 0.874(5) 0.788(6) 0.615(2) 0.043(7) Uiso 1.000000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0187(10) 0.033(2) 0.0257(14) -0.0020(12) 0.0003(9) 0.0019(12)
O2 0.0245(12) 0.031(2) 0.0275(15) -0.0012(11) -0.0025(10) -0.0065(13)
C1 0.0198(13) 0.023(2) 0.0234(17) 0.0003(13) -0.0008(11) -0.0019(15)
C2 0.0198(14) 0.021(2) 0.0220(16) -0.0035(12) 0.0000(11) 0.0010(13)
N1 0.0182(11) 0.033(2) 0.0217(14) 0.0008(11) -0.0002(10) -0.0007(13)
C3 0.0241(16) 0.025(3) 0.029(2) -0.0009(14) 0.0027(13) -0.0005(16)
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.73100 1.19500 0.45600 0.12500 36.99500 11.29700 2.81400 0.34600 0.00000
custom 0.00000 0.00000 'Custom 4-Gaussian'
H 0.37500 0.14100 0.02200 -0.10100 15.49500 4.12600 0.02500 46.88400 0.00000
custom 0.00000 0.00000 'Custom 4-Gaussian'
N 0.57200 1.04200 0.46500 0.13100 28.84600 9.05400 2.42100 0.31700 0.00000
custom 0.00000 0.00000 'Custom 4-Gaussian'
O 0.45500 0.91700 0.47200 0.13800 23.78000 7.62200 2.14400 0.29600 0.00000
custom 0.00000 0.00000 'Custom 4-Gaussian'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
0 -1 3
0 -1 5
0 -1 6
0 -2 5
0 2 -5
0 -2 7
0 2 -7
0 -2 8
0 -2 9
0 2 -11
0 -2 11
0 -2 12
0 2 -14
0 -2 14
0 -2 15
0 -2 16
0 -2 17
0 -2 19
0 3 -7
0 -3 8
0 3 -8
0 3 -9
0 -3 9
0 3 -10
0 -3 10
0 -3 11
0 3 -12
0 3 -13
0 -3 13
0 3 -14
0 -3 14
0 3 -15
0 -3 15
0 3 -16
0 -3 16
0 3 -17
0 -3 17
0 3 -18
0 -3 18
0 -3 19
0 3 -19
0 -3 20
0 3 -20
0 4 -9
0 4 -10
0 -4 10
0 4 -11
0 -4 11
0 4 -12
0 -4 12
0 4 -13
0 -4 13
0 4 -14
0 -4 14
0 -4 15
0 4 -15
0 4 -16
0 -4 16
0 4 -17
0 -4 17
0 -4 18
0 4 -18
0 4 -19
0 -4 19
0 5 -11
0 5 -12
0 5 -13
0 -5 13
0 5 -14
0 -5 14
0 5 -15
0 -5 15
0 5 -16
0 -5 16
0 -5 17
0 5 -17
0 5 -18
0 -5 18
0 6 -13
0 6 -14
0 -6 15
0 6 -15
0 6 -16
0 -6 16
0 6 -17
0 -6 17
0 7 -15
0 7 -16
-1 0 0
1 0 0
-1 0 -3
1 0 -4
-1 0 -4
1 0 4
-1 0 4
-1 0 -5
1 0 5
1 0 6
-1 0 -6
-1 0 -7
1 0 12
1 0 13
-1 0 -13
1 0 14
1 0 16
1 0 17
1 0 18
1 -1 21
1 -1 20
1 -1 19
1 -1 18
1 -1 17
1 -1 16
1 -1 15
1 -1 14
1 -1 12
1 -1 11
1 -1 10
1 -1 9
1 -1 8
1 -1 7
1 -1 6
-1 -1 -6
1 1 -5
1 -1 5
1 -1 4
1 1 -4
1 -1 2
-1 1 2
-1 1 1
1 -1 1
1 -1 0
-1 1 0
1 -1 -1
-1 1 -1
-1 1 -2
1 -1 -2
-1 1 -4
-1 -1 4
-1 -1 5
-1 1 -5
-1 1 -7
-1 1 -8
-1 1 -9
-1 1 -10
-1 1 -11
-1 1 -12
-1 1 -14
-1 1 -15
-1 1 -16
-1 1 -17
-1 1 -19
1 -2 21
1 -2 20
1 -2 19
1 -2 18
1 -2 17
1 -2 16
1 -2 15
1 -2 14
1 -2 12
1 -2 11
1 -2 10
1 -2 8
1 -2 7
1 -2 6
1 -2 5
1 -2 3
1 -2 2
1 -2 1
1 -2 0
-1 2 0
-1 2 -1
-1 2 -2
-1 2 -3
-1 2 -4
-1 2 -5
-1 -2 5
-1 2 -6
-1 -2 7
-1 -2 8
-1 -2 9
-1 2 -10
-1 2 -11
-1 2 -12
-1 2 -13
-1 2 -14
-1 2 -15
-1 2 -16
-1 2 -17
-1 2 -18
-1 2 -19
-1 2 -20
-1 2 -21
1 -3 20
1 -3 19
1 -3 18
1 -3 17
1 -3 16
1 -3 15
1 -3 14
1 -3 13
1 -3 12
1 -3 11
1 -3 10
1 -3 9
1 -3 8
1 -3 7
1 -3 6
1 -3 5
1 -3 4
1 -3 3
-1 3 -3
-1 3 -4
-1 3 -5
-1 3 -6
-1 3 -7
-1 3 -8
-1 3 -9
-1 3 -14
-1 3 -15
-1 3 -16
-1 3 -17
-1 3 -18
-1 3 -19
-1 3 -20
1 -4 20
1 -4 19
1 -4 18
1 -4 17
1 -4 16
1 -4 15
1 -4 13
1 -4 12
1 -4 11
1 -4 10
1 -4 9
1 -4 8
1 -4 7
1 -4 6
1 -4 5
-1 4 -5
-1 4 -6
-1 4 -7
-1 4 -8
-1 4 -9
-1 4 -11
-1 4 -13
-1 4 -14
-1 4 -15
-1 -4 16
-1 4 -16
-1 4 -17
-1 -4 17
-1 -4 18
-1 4 -18
-1 4 -19
-1 -4 19
-1 4 -20
1 5 -18
1 -5 18
1 5 -17
1 -5 17
1 -5 16
1 -5 15
1 -5 14
1 -5 13
1 -5 12
1 -5 11
1 -5 10
1 -5 9
1 -5 8
-1 5 -7
-1 5 -8
-1 5 -9
-1 5 -10
-1 5 -11
-1 5 -12
-1 5 -13
-1 5 -14
-1 5 -16
-1 5 -17
-1 -5 18
-1 5 -18
1 -6 17
1 -6 16
1 -6 15
1 -6 14
1 -6 13
1 -6 12
1 -6 11
1 -6 10
-1 6 -9
-1 6 -10
-1 6 -11
-1 6 -12
-1 6 -13
-1 6 -14
-1 6 -15
-1 6 -16
-1 6 -17
1 -7 16
1 -7 15
1 -7 14
1 -7 13
-1 7 -11
-1 7 -12
-1 7 -13
-1 7 -14
-1 7 -15
-1 7 -16
-1 8 -13
-1 8 -14
2 0 1
-2 0 -1
2 0 -1
-2 0 1
-2 0 -2
2 0 2
-2 0 2
2 0 3
-2 0 -3
2 0 -3
-2 0 3
2 0 -4
-2 0 -4
2 0 4
-2 0 4
-2 0 -5
2 0 5
2 0 -5
-2 0 5
2 0 -6
2 0 6
-2 0 6
-2 0 -7
2 0 7
-2 0 7
-2 0 8
2 0 -8
2 0 8
-2 0 9
2 0 9
2 0 10
-2 0 -12
2 0 12
-2 0 -13
2 0 13
2 0 14
-2 0 -14
2 0 15
-2 0 -16
2 0 16
-2 0 -17
2 0 17
-2 0 -18
2 0 18
2 0 19
-2 0 -19
2 0 20
-2 0 -20
-2 0 -21
2 0 21
2 -1 21
2 -1 20
-2 -1 -19
2 -1 19
2 -1 18
-2 -1 -18
-2 -1 -17
2 -1 17
2 -1 16
2 -1 15
-2 -1 -15
2 -1 14
-2 -1 -14
-2 -1 -13
2 -1 11
-2 -1 -10
2 1 -10
2 -1 10
2 1 -9
2 -1 8
-2 -1 -8
2 1 -8
2 -1 7
-2 1 7
2 1 -7
2 1 -6
2 -1 6
-2 1 6
2 -1 5
-2 1 5
2 1 -5
2 -1 4
-2 1 4
2 1 -4
2 -1 3
-2 1 3
2 1 -3
2 -1 2
-2 1 2
2 -1 1
-2 1 1
-2 1 -1
2 -1 -1
2 -1 -2
-2 1 -2
-2 -1 3
2 -1 -3
-2 1 -3
-2 1 -4
-2 -1 4
2 -1 -5
-2 -1 5
2 -1 -6
-2 1 -6
-2 -1 6
-2 1 -7
-2 -1 7
-2 1 -8
2 1 8
-2 -1 9
2 1 10
-2 -1 10
-2 -1 11
2 1 12
2 1 13
2 1 14
-2 1 -14
-2 1 -15
2 1 15
-2 1 -16
2 1 16
-2 1 -17
2 1 17
2 1 18
-2 1 -18
-2 1 -19
2 1 19
2 1 20
-2 1 -20
-2 1 -21
2 1 21
2 -2 20
2 -2 19
2 -2 18
2 -2 17
2 -2 16
2 -2 15
2 -2 14
2 -2 13
-2 -2 -12
2 -2 12
2 2 -11
-2 -2 -11
2 -2 10
2 2 -9
2 -2 9
2 -2 8
2 2 -8
-2 -2 -7
2 -2 7
2 -2 6
-2 -2 -5
2 -2 5
2 2 -5
-2 2 4
2 -2 4
-2 2 3
2 -2 3
2 -2 2
2 -2 1
-2 2 1
-2 2 0
2 -2 0
-2 2 -1
2 -2 -1
-2 2 -2
2 -2 -2
-2 2 -3
2 -2 -3
2 -2 -4
-2 2 -4
2 2 5
-2 2 -5
-2 -2 5
-2 -2 6
-2 2 -6
-2 -2 7
-2 2 -7
-2 2 -8
-2 -2 8
-2 -2 9
-2 2 -9
-2 2 -10
2 2 10
-2 -2 10
-2 2 -11
2 2 11
-2 -2 12
-2 2 -12
-2 2 -13
2 2 13
2 2 14
-2 2 -14
-2 2 -15
2 2 15
-2 2 -16
2 2 16
2 2 17
-2 2 -17
-2 2 -18
-2 2 -19
-2 2 -20
2 -3 20
2 -3 19
2 -3 18
2 -3 17
2 -3 16
2 -3 15
2 3 -14
2 -3 14
2 3 -13
2 -3 13
2 3 -12
2 -3 12
2 3 -11
2 -3 11
2 -3 10
2 -3 9
2 -3 8
2 -3 7
2 3 -7
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9 1 -9
-9 -1 -9
-9 1 9
9 -1 9
-9 -1 -8
-9 1 8
9 -1 8
9 1 -8
-9 1 7
-9 -1 -7
9 -1 7
9 1 -7
-9 1 6
-9 -1 -6
9 -1 6
9 1 -6
-9 1 5
-9 -1 -5
9 -1 5
9 1 -5
-9 1 4
-9 -1 -4
9 -1 4
9 1 -4
-9 -1 -3
9 -1 3
9 1 -3
-9 1 3
-9 -1 -2
9 1 -2
9 -1 2
-9 1 2
-9 -1 -1
9 1 -1
9 -1 1
-9 1 1
-9 -1 0
9 1 0
-9 1 0
9 -1 0
9 1 1
-9 -1 1
-9 1 -1
9 -1 -1
9 1 2
-9 -1 2
-9 1 -2
9 -1 -2
9 -1 -3
9 1 3
-9 -1 3
-9 1 -3
9 -1 -4
9 1 4
-9 1 -4
-9 -1 4
9 -1 -5
9 1 5
-9 1 -5
-9 -1 5
9 -1 -6
9 1 6
-9 1 -6
-9 -1 6
9 1 7
9 -1 -7
-9 1 -7
-9 -1 7
9 1 8
9 -1 -8
-9 1 -8
-9 -1 8
9 1 9
-9 1 -9
9 -1 -9
-9 -1 9
9 1 10
-9 1 -10
9 -1 -10
-9 -1 10
-9 -1 11
-9 1 -11
9 -1 -11
9 -2 10
-9 2 10
9 2 -10
-9 2 9
9 -2 9
9 2 -9
-9 -2 -8
-9 2 8
9 -2 8
9 2 -8
-9 -2 -7
-9 2 7
9 2 -7
9 -2 7
-9 -2 -6
-9 2 6
9 2 -6
9 -2 6
-9 -2 -5
-9 2 5
9 2 -5
9 -2 5
-9 2 4
-9 -2 -4
9 2 -4
9 -2 4
-9 2 3
-9 -2 -3
9 2 -3
9 -2 3
-9 2 2
-9 -2 -2
9 2 -2
9 -2 2
9 -2 1
-9 2 1
-9 -2 -1
9 2 -1
9 -2 0
-9 -2 0
9 2 0
-9 2 0
9 -2 -1
9 2 1
-9 -2 1
-9 2 -1
9 -2 -2
9 2 2
-9 -2 2
-9 2 -2
9 -2 -3
9 2 3
-9 -2 3
-9 2 -3
9 2 4
9 -2 -4
-9 -2 4
-9 2 -4
9 2 5
9 -2 -5
-9 -2 5
-9 2 -5
9 2 6
9 -2 -6
-9 -2 6
-9 2 -6
9 2 7
9 -2 -7
-9 -2 7
-9 2 -7
9 2 8
-9 2 -8
-9 -2 8
9 -2 -8
9 2 9
-9 2 -9
-9 -2 9
9 -2 -9
-9 2 -10
-9 -2 10
9 -2 -10
9 3 -9
9 -3 9
-9 3 9
9 3 -8
-9 3 8
9 -3 8
-9 -3 -7
9 3 -7
-9 3 7
9 -3 7
-9 -3 -6
9 3 -6
-9 3 6
9 -3 6
-9 -3 -5
9 3 -5
-9 3 5
9 -3 5
9 -3 4
-9 -3 -4
9 3 -4
-9 3 4
9 -3 3
-9 -3 -3
9 3 -3
-9 3 3
9 -3 2
-9 -3 -2
-9 3 2
9 3 -2
-9 -3 -1
9 -3 1
-9 3 1
9 3 -1
-9 3 0
-9 -3 0
9 3 0
9 -3 0
-9 3 -1
9 3 1
-9 -3 1
9 -3 -1
-9 3 -2
9 3 2
-9 -3 2
9 -3 -2
-9 3 -3
9 3 3
-9 -3 3
9 -3 -3
9 3 4
-9 -3 4
9 -3 -4
-9 3 -4
9 3 5
-9 -3 5
9 -3 -5
-9 3 -5
9 3 6
-9 -3 6
9 -3 -6
-9 3 -6
9 3 7
-9 -3 7
-9 3 -7
-9 -3 8
-9 3 -8
9 -3 -8
9 -3 -9
-9 -3 9
-9 3 -9
9 -4 7
9 4 -7
-9 4 7
9 -4 6
9 4 -6
-9 4 6
-9 -4 -5
9 -4 5
9 4 -5
-9 4 5
-9 -4 -4
9 -4 4
9 4 -4
-9 4 4
-9 -4 -3
9 4 -3
9 -4 3
-9 4 3
-9 -4 -2
9 4 -2
9 -4 2
-9 4 2
-9 -4 -1
9 4 -1
9 -4 1
-9 4 1
-9 -4 0
9 4 0
-9 4 0
9 -4 0
-9 -4 1
9 4 1
-9 4 -1
9 -4 -1
9 4 2
-9 -4 2
-9 4 -2
9 -4 -2
9 4 3
-9 -4 3
-9 4 -3
9 -4 -3
9 4 4
-9 4 -4
-9 -4 4
9 -4 -4
9 4 5
-9 4 -5
-9 -4 5
9 -4 -5
-9 4 -6
9 -4 -6
-9 -4 6
9 -4 -7
-9 -4 7
-9 4 -7
9 5 -4
9 -5 4
9 5 -3
-9 -5 -3
9 5 -2
-9 -5 -2
-9 -5 -1
9 5 -1
-9 -5 0
9 5 0
-9 -5 1
9 5 1
9 5 2
-9 -5 2
9 5 3
-9 -5 3
-9 -5 4
-10 0 0
10 0 0
-10 0 -1
10 0 1
-10 0 1
10 0 -1
-10 0 -2
10 0 2
-10 0 2
10 0 -2
10 0 3
-10 0 3
10 0 -3
-10 0 4
10 0 -4
-10 0 5
10 0 -5
-10 0 6
10 0 -6
-10 1 6
10 1 -6
-10 1 5
10 1 -5
10 1 -4
-10 1 4
10 1 -3
-10 1 3
-10 -1 -2
10 1 -2
10 -1 2
-10 1 2
-10 -1 -1
10 1 -1
10 -1 1
-10 1 1
-10 -1 0
10 1 0
-10 1 0
10 -1 0
10 1 1
-10 -1 1
-10 1 -1
10 -1 -1
10 1 2
-10 -1 2
10 -1 -2
10 -1 -3
10 1 3
-10 -1 3
10 -1 -4
-10 -1 4
10 -1 -5
-10 -1 5
10 -1 -6
-10 -1 6
10 2 -5
10 2 -4
10 2 -3
10 2 -2
-10 -2 -1
10 2 -1
-10 -2 0
10 2 0
-10 -2 1
10 2 1
10 -2 -2
10 2 2
-10 -2 2
10 -2 -3
-10 -2 3
10 -2 -4
-10 -2 4
-10 -2 5
10 3 -2
10 3 -1
-10 -3 0
10 3 0
-10 -3 1
10 3 1
-10 -3 2
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_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 125.7(4) ?
C2 C1 O1 . . 117.0(4) ?
C2 C1 O2 . . 117.4(4) ?
H1 C2 C1 . . 108.1(13) ?
N1 C2 C1 . . 110.6(4) ?
N1 C2 H1 . . 106.8(15) ?
C3 C2 C1 . . 110.9(3) ?
C3 C2 H1 . . 110.4(18) ?
C3 C2 N1 . . 110.0(3) ?
H2 N1 C2 . . 113.3(12) ?
H3 N1 C2 . . 107.7(17) ?
H3 N1 H2 . . 110.4(19) ?
H4 N1 C2 . . 104.9(15) ?
H4 N1 H2 . . 112(2) ?
H4 N1 H3 . . 108(2) ?
H5 C3 C2 . . 105(2) ?
H6 C3 C2 . . 101(3) ?
H6 C3 H5 . . 118(3) ?
H7 C3 C2 . . 105.0(17) ?
H7 C3 H5 . . 109(2) ?
H7 C3 H6 . . 117(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.262(12) ?
O2 C1 . 1.257(16) ?
C1 C2 . 1.566(17) ?
C2 H1 . 1.16(3) ?
C2 N1 . 1.505(17) ?
C2 C3 . 1.528(19) ?
N1 H2 . 1.02(2) ?
N1 H3 . 1.08(3) ?
N1 H4 . 1.02(3) ?
C3 H5 . 1.21(5) ?
C3 H6 . 1.05(5) ?
C3 H7 . 1.15(3) ?
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
O1 C1 C2 N1 . . . . 162.8(4) ?
O1 C1 C2 C3 . . . . -74.9(5) ?
O2 C1 C2 N1 . . . . -18.7(5) ?
O2 C1 C2 C3 . . . . 103.6(5) ?