#------------------------------------------------------------------------------
#$Date: 2024-08-07 00:33:12 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312560.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_2312560
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_formula_iupac 'C2 H5 N O2'
_chemical_formula_moiety 'C2 H5 N O2'
_chemical_formula_sum 'C2 H5 N O2'
_chemical_formula_weight 75.067
_chemical_name_systematic
;
\a-Glycine
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_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 113.1(13)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.11(10)
_cell_length_b 11.81(10)
_cell_length_c 5.44(8)
_cell_measurement_reflns_used 1424
_cell_measurement_temperature 81.00
_cell_measurement_theta_max 1.2750
_cell_measurement_theta_min 0.1430
_cell_volume 302(8)
_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 0.7119
_diffrn_measured_fraction_theta_max 0.7101
_diffrn_measurement_device
'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 0.1661
_diffrn_reflns_av_unetI/netI 0.1400
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 3755
_diffrn_reflns_theta_full 0.8629
_diffrn_reflns_theta_max 1.28
_diffrn_reflns_theta_min 0.16
_diffrn_source 'electron diffractometer'
_exptl_absorpt_coefficient_mu 0.000
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.70201
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_density_diffrn 1.650
_exptl_crystal_description Plate
_exptl_crystal_F_000 53.492
_refine_diff_density_max 0.2902
_refine_diff_density_min -0.3173
_refine_ls_goodness_of_fit_ref 1.1116
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_constraints 0
_refine_ls_number_parameters 66
_refine_ls_number_reflns 1274
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.1116
_refine_ls_R_factor_all 0.1917
_refine_ls_R_factor_gt 0.1471
_refine_ls_shift/su_max 0.0009
_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 0.3425
_refine_ls_wR_factor_ref 0.3792
_reflns_number_gt 777
_reflns_number_total 1274
_reflns_threshold_expression I>=2u(I)
_iucr_refine_instructions_details
;
TITL gly_657_gain_2
REM P2(1)/n (#4 in standard setting)
REM SFAC C H N O
CELL 0.0251 5.110683 11.813016 5.441831 90 113.1194 90
ZERR 4 0.09975 0.101274 0.083772 0 1.3475 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-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 8 20 4 8
TEMP -192.15
CONF
MORE -1
BOND $H
list 3
ACTA
SHEL 100 0.56
WGHT 0.2
FVAR 50.035362
REM
REM
REM
O2 4 0.19585 0.40538 0.26372 11.00000 0.01135 0.01778 0.00463 =
0.00160 0.00343 0.00250
C2 1 0.43895 0.35414 0.71192 11.00000 0.01015 0.00892 0.00689 =
0.00076 0.00375 0.00238
O1 4 0.65412 0.35899 0.39387 11.00000 0.01095 0.01979 0.00764 =
-0.00100 0.00422 -0.00049
N1 3 0.20250 0.41155 0.75918 11.00000 0.01166 0.01401 0.00680 =
-0.00016 0.00482 0.00235
C1 1 0.42814 0.37559 0.43319 11.00000 0.00722 0.01271 0.00497 =
-0.00096 0.00208 0.00050
H1 2 0.64342 0.38179 0.85301 11.00000 0.01914
H2 2 0.43471 0.26749 0.75085 11.00000 0.02234
H3 2 0.01207 0.38336 0.63303 11.00000 0.02308
H5 2 0.21107 0.39689 0.95973 11.00000 0.01609
H4 2 0.20470 0.49552 0.72428 11.00000 0.01945
HKLF 4
END
Q1 1 0.611111 0.425 0.2 11 0.05 0.29
Q2 1 0.055556 0.375 1 11 0.05 0.29
Q3 1 0.222222 0.375 0.55 11 0.05 0.28
Q4 1 0.5 0.25 0.65 11 0.05 0.28
Q5 1 0.555556 0.4 0.65 11 0.05 0.23
REM The information below was added by Olex2.
REM
REM R1 = 0.1471 for 777 Fo > 4sig(Fo) and 0.1917 for all 1274 data
REM 66 parameters refined using 0 restraints
REM Highest difference peak 0.2902, deepest hole -0.3173
REM Mean Shift 0.0002, Max Shift 0.0009.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1917
REM R1_gt = 0.1471
REM wR_ref = 0.3792
REM GOOF = 1.1116
REM Shift_max = 0.0009
REM Shift_mean = 0.0002
REM Reflections_all = 1274
REM Reflections_gt = 777
REM Parameters = 66
REM Hole = -0.329
REM Peak = 0.322
REM Flack = n/a
;
_cod_data_source_file eq3017.cif
_cod_data_source_block aGlyTAAM
_cod_original_cell_volume 302(9)
_cod_original_sg_symbol_Hall '-P 2ybc (x-z,y,z)'
_cod_database_code 2312560
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,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 O2 0.1958(5) 0.4054(2) 0.2637(5) 0.0112(5) Uani 1.000000
C C2 0.4390(6) 0.3541(3) 0.7119(6) 0.0085(6) Uani 1.000000
O O1 0.6541(5) 0.3590(3) 0.3939(5) 0.0126(6) Uani 1.000000
N N1 0.2025(6) 0.4116(3) 0.7592(5) 0.0105(6) Uani 1.000000
C C1 0.4281(6) 0.3756(3) 0.4332(6) 0.0084(6) Uani 1.000000
H H1 0.643(4) 0.382(2) 0.853(4) 0.019(3) Uiso 1.000000
H H2 0.435(4) 0.267(2) 0.751(4) 0.022(4) Uiso 1.000000
H H3 0.012(4) 0.383(2) 0.633(4) 0.023(3) Uiso 1.000000
H H5 0.211(4) 0.3969(17) 0.960(3) 0.016(3) Uiso 1.000000
H H4 0.205(4) 0.496(2) 0.724(4) 0.019(3) 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
O2 0.0114(10) 0.0178(15) 0.0046(9) 0.0025(7) 0.0034(8) 0.0016(6)
C2 0.0101(11) 0.0089(18) 0.0069(12) 0.0024(8) 0.0038(10) 0.0008(8)
O1 0.0109(10) 0.0198(16) 0.0076(10) -0.0005(7) 0.0042(9) -0.0010(7)
N1 0.0117(11) 0.0140(16) 0.0068(10) 0.0023(8) 0.0048(9) -0.0002(8)
C1 0.0072(11) 0.0127(18) 0.0050(11) 0.0005(9) 0.0021(9) -0.0010(8)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C custom 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
H custom 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
N custom 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
O custom 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
0 -16 -5
0 -15 -5
0 -15 -6
0 -14 -5
0 -14 -6
0 -13 -5
0 -13 -6
0 -12 -4
0 -12 -5
0 -12 -6
0 -12 -7
0 -11 -4
0 -11 -5
0 -11 -6
0 -11 -7
0 -10 -4
0 -10 -5
0 -10 -6
0 -10 -7
0 -9 -4
0 -9 -5
0 -9 -6
0 -9 -7
0 -9 -8
0 -8 -3
0 -8 -4
0 -8 -5
0 -8 -6
0 -8 -7
0 -8 -8
0 -7 -3
0 -7 -4
0 -7 -5
0 -7 -8
0 -6 -2
0 -6 -3
0 -6 -4
0 -6 -5
0 -6 -6
0 -6 -7
0 -6 -8
0 -5 -2
0 -5 -3
0 -5 -4
0 -5 -5
0 -5 -6
0 -5 -7
0 -5 -8
0 -4 -2
0 -4 -3
0 -4 -4
0 -4 -5
0 -4 -6
0 -4 -7
0 -4 -8
0 -3 -2
0 -3 -3
0 -3 -4
0 -3 -5
0 -3 -6
0 -3 -7
0 -3 7
0 -3 8
0 -3 -8
0 -2 -1
0 -2 -2
0 -2 -4
0 -2 -5
0 -2 5
0 -2 6
0 -2 -6
0 -2 -7
0 -2 -8
0 -2 8
0 -1 -2
0 -1 -3
0 -1 -4
0 -1 5
0 -1 -5
0 -1 -6
0 -1 6
0 -1 7
0 -1 -7
0 -1 -8
0 -1 8
0 0 -1
0 0 1
0 0 -2
0 0 2
0 0 -3
0 0 3
0 0 4
0 0 -4
0 0 5
0 0 -5
0 0 6
0 0 -6
0 0 7
0 0 -7
0 0 -8
0 0 8
0 1 2
0 1 3
0 1 -4
0 1 4
0 1 5
0 1 -5
0 1 6
0 1 -6
0 1 7
0 1 -7
0 1 8
0 1 -8
0 2 2
0 2 3
0 2 4
0 2 5
0 2 6
0 2 7
0 2 8
0 3 2
0 3 3
0 3 4
0 3 5
0 3 6
0 3 7
0 3 8
0 4 2
0 4 3
0 4 4
0 4 5
0 4 6
0 4 7
0 4 8
0 5 2
0 5 3
0 5 4
0 5 5
0 5 6
0 5 7
0 5 8
0 6 2
0 6 3
0 6 4
0 6 5
0 6 6
0 6 7
0 6 8
0 7 3
0 7 4
0 7 5
0 7 6
0 7 7
0 7 8
0 8 3
0 8 4
0 8 5
0 8 6
0 8 7
0 8 8
0 9 3
0 9 4
0 9 5
0 9 6
0 9 7
0 9 8
0 10 4
0 10 5
0 10 6
0 10 7
0 11 4
0 11 5
0 11 6
0 11 7
0 12 5
0 12 6
0 12 7
0 13 5
0 13 6
0 14 5
0 14 6
0 15 6
1 -16 -6
1 -16 -5
1 -15 -6
1 -15 -5
-1 -15 -5
1 -14 -6
1 -14 -5
-1 -14 -5
-1 -14 -6
1 -13 -7
1 -13 -6
1 -13 -5
1 -13 -4
-1 -13 -5
-1 -13 -6
1 -12 -7
1 -12 -6
1 -12 -5
1 -12 -4
-1 -12 -5
-1 -12 -6
1 -11 -7
1 -11 -6
1 -11 -5
1 -11 -4
-1 -11 -4
-1 -11 -5
-1 -11 -6
-1 -11 -7
1 -10 -8
1 -10 -7
1 -10 -6
1 -10 -5
1 -10 -4
1 -10 -3
-1 -10 -4
-1 -10 -5
-1 -10 -6
-1 -10 -7
1 -9 -8
1 -9 -7
1 -9 -6
1 -9 -5
1 -9 -4
1 -9 -3
-1 -9 -4
-1 -9 -5
-1 -9 -6
-1 -9 -7
1 -8 -8
1 -8 -7
1 -8 -6
1 -8 -5
1 -8 -4
1 -8 -3
-1 -8 -3
-1 -8 -4
-1 -8 -5
-1 -8 -6
1 -7 -8
-1 -7 8
1 -7 -7
-1 -7 7
1 -7 -6
1 -7 -5
1 -7 -4
1 -7 -3
-1 -7 -3
-1 -7 -4
-1 -7 -5
-1 -7 -6
-1 -7 -7
-1 -6 8
1 -6 -8
-1 -6 7
1 -6 -7
-1 -6 6
1 -6 -6
-1 -6 5
1 -6 -5
1 -6 -4
1 -6 -3
1 -6 -2
-1 -6 -3
-1 -6 -4
-1 -6 -5
-1 -6 -6
-1 -6 -7
-1 -6 -8
-1 -5 9
1 -5 -9
1 -5 -8
-1 -5 8
1 -5 -7
-1 -5 7
-1 -5 6
1 -5 -6
1 -5 -5
-1 -5 5
1 -5 -4
-1 -5 4
-1 -5 3
1 -5 -3
1 -5 -2
-1 -5 -2
-1 -5 -3
-1 -5 -4
-1 -5 -5
-1 -5 -6
-1 -5 -7
-1 -5 -8
-1 -4 9
1 -4 -9
-1 -4 8
1 -4 -8
1 -4 -7
-1 -4 7
-1 -4 6
1 -4 -6
-1 -4 5
1 -4 -5
-1 -4 4
1 -4 -4
1 -4 -3
-1 -4 3
-1 -4 2
1 -4 -2
-1 -4 1
-1 -4 0
-1 -4 -2
-1 -4 -3
-1 -4 -4
-1 -4 -5
-1 -4 -6
-1 -4 -7
1 -3 -9
-1 -3 9
-1 -3 8
1 -3 -8
1 -3 -7
-1 -3 7
1 -3 -6
-1 -3 6
1 -3 -5
-1 -3 5
-1 -3 4
1 -3 -4
1 -3 -3
-1 -3 3
1 -3 -2
-1 -3 2
1 -3 -1
-1 -3 1
-1 -3 0
-1 -3 -1
-1 -3 -6
-1 -3 -7
-1 -3 -8
1 -2 -9
-1 -2 9
1 -2 -8
-1 -2 8
1 -2 -7
-1 -2 7
-1 -2 6
1 -2 -6
1 -2 -5
-1 -2 5
1 -2 -4
-1 -2 4
1 -2 -3
-1 -2 3
1 -2 -2
-1 -2 2
-1 -2 1
1 -2 -1
1 -1 -9
-1 -1 9
-1 -1 8
1 -1 -8
-1 -1 7
1 -1 -7
1 -1 -6
-1 -1 6
-1 -1 5
1 -1 -5
1 -1 -4
-1 -1 4
-1 -1 3
1 -1 -3
-1 -1 2
1 -1 -2
-1 -1 1
1 -1 -1
-1 -1 0
-1 0 9
1 0 -9
-1 0 8
1 0 -8
-1 0 7
1 0 -7
-1 0 6
1 0 -6
-1 0 5
1 0 -5
-1 0 4
1 0 -4
-1 0 3
1 0 -3
1 0 -2
-1 0 2
-1 0 1
1 0 -1
1 0 0
-1 0 0
1 1 -9
-1 1 9
-1 1 8
1 1 -8
-1 1 7
1 1 -7
-1 1 6
1 1 -6
1 1 -5
-1 1 5
1 1 -4
-1 1 4
1 1 -3
-1 1 3
-1 1 2
1 1 -2
-1 1 1
1 1 -1
1 1 7
1 1 8
1 2 -9
-1 2 9
1 2 -8
-1 2 8
-1 2 7
1 2 -7
1 2 -6
-1 2 6
1 2 -5
-1 2 5
1 2 -4
-1 2 4
-1 2 3
1 2 -3
1 2 -2
-1 2 2
-1 2 1
1 2 -1
1 2 6
1 2 7
1 2 8
1 3 -9
-1 3 9
-1 3 8
1 3 -8
-1 3 7
1 3 -7
-1 3 6
1 3 -6
-1 3 5
1 3 -5
-1 3 4
1 3 -4
-1 3 3
1 3 -3
-1 3 2
1 3 -2
1 3 -1
-1 3 1
1 3 0
1 3 3
1 3 4
1 3 5
1 3 6
1 3 7
1 3 8
1 4 -9
-1 4 9
-1 4 8
1 4 -8
1 4 -7
-1 4 7
1 4 -6
-1 4 6
-1 4 5
1 4 -5
-1 4 4
1 4 -4
-1 4 3
1 4 -3
-1 4 2
1 4 -2
1 4 -1
1 4 0
1 4 2
1 4 3
1 4 4
1 4 5
1 4 6
1 4 7
1 4 8
-1 5 9
1 5 -9
-1 5 8
1 5 -8
1 5 -7
-1 5 7
-1 5 6
1 5 -6
-1 5 5
1 5 -5
1 5 -4
-1 5 4
-1 5 3
1 5 -3
-1 5 2
1 5 2
1 5 3
1 5 4
1 5 5
1 5 6
1 5 7
1 5 8
-1 6 8
1 6 -8
-1 6 7
-1 6 6
-1 6 5
-1 6 4
-1 6 3
-1 6 2
1 6 3
1 6 4
1 6 5
1 6 6
1 6 7
1 6 8
-1 7 8
-1 7 7
-1 7 6
-1 7 5
-1 7 4
-1 7 3
1 7 3
1 7 4
1 7 5
1 7 6
1 7 7
-1 8 8
-1 8 7
-1 8 6
-1 8 5
-1 8 4
-1 8 3
1 8 3
1 8 4
1 8 5
1 8 6
1 8 7
-1 9 8
-1 9 7
-1 9 6
-1 9 5
-1 9 4
-1 9 3
1 9 4
1 9 5
1 9 6
1 9 7
-1 10 8
-1 10 7
-1 10 6
-1 10 5
-1 10 4
1 10 4
1 10 5
1 10 6
1 10 7
-1 11 7
-1 11 6
-1 11 5
-1 11 4
1 11 4
1 11 5
1 11 6
1 11 7
-1 12 7
-1 12 6
-1 12 5
-1 12 4
1 12 5
1 12 6
-1 13 7
-1 13 6
-1 13 5
1 13 5
1 13 6
-1 14 6
-1 14 5
1 14 5
1 14 6
-1 15 6
-1 15 5
-1 16 6
2 -17 -5
2 -16 -6
2 -16 -5
2 -15 -6
2 -15 -5
2 -14 -7
2 -14 -6
2 -14 -5
2 -14 -4
-2 -14 -5
2 -13 -7
2 -13 -6
2 -13 -5
-2 -13 -5
2 -12 -7
2 -12 -6
2 -12 -5
2 -12 -4
-2 -12 -5
2 -11 -8
-2 -11 8
2 -11 -7
-2 -11 7
2 -11 -6
2 -11 -5
2 -11 -4
-2 -11 -4
-2 -11 -5
-2 -11 -6
2 -10 -8
-2 -10 8
2 -10 -7
-2 -10 7
2 -10 -6
-2 -10 6
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6 13 -3
6 13 -2
6 13 -1
6 13 0
6 13 1
6 14 -5
-6 14 5
6 14 -4
-6 14 4
6 14 -3
6 14 -2
6 14 -1
6 14 0
6 15 -4
6 15 -3
6 15 -2
6 15 -1
-7 -13 4
-7 -13 3
-7 -13 2
-7 -12 5
7 -12 -5
-7 -12 4
7 -12 -4
-7 -12 3
7 -12 -3
-7 -12 2
-7 -12 1
7 -11 -6
-7 -11 6
7 -11 -5
-7 -11 5
-7 -11 4
7 -11 -4
-7 -11 3
7 -11 -3
-7 -11 2
-7 -11 1
-7 -11 0
7 -10 -6
-7 -10 6
7 -10 -5
-7 -10 5
-7 -10 4
7 -10 -4
-7 -10 3
7 -10 -3
7 -10 -2
-7 -10 2
-7 -10 1
-7 -10 0
7 -9 -7
-7 -9 7
7 -9 -6
-7 -9 6
7 -9 -5
-7 -9 5
7 -9 -4
-7 -9 4
-7 -9 3
7 -9 -3
7 -9 -2
-7 -9 2
-7 -9 1
-7 -9 0
-7 -9 -1
7 -8 -7
-7 -8 7
7 -8 -6
-7 -8 6
7 -8 -5
-7 -8 5
7 -8 -4
-7 -8 4
-7 -8 3
7 -8 -3
-7 -8 2
7 -8 -2
-7 -8 1
-7 -8 0
-7 -8 -1
-7 -7 7
7 -7 -7
-7 -7 6
7 -7 -6
-7 -7 5
7 -7 -5
7 -7 -4
-7 -7 4
-7 -7 3
7 -7 -3
-7 -7 2
7 -7 -2
-7 -7 1
7 -7 -1
-7 -7 0
-7 -7 -1
-7 -6 7
7 -6 -7
-7 -6 6
7 -6 -6
-7 -6 5
7 -6 -5
7 -6 -4
-7 -6 4
7 -6 -3
-7 -6 3
-7 -6 2
7 -6 -2
-7 -6 1
7 -6 -1
-7 -6 0
-7 -6 -1
-7 -6 -2
7 -5 -8
-7 -5 7
7 -5 -7
-7 -5 6
7 -5 -6
7 -5 -5
-7 -5 5
7 -5 -4
-7 -5 4
7 -5 -3
-7 -5 3
-7 -5 2
7 -5 -2
-7 -5 1
7 -5 -1
-7 -5 0
-7 -5 -1
-7 -5 -2
7 -4 -8
-7 -4 7
7 -4 -7
7 -4 -6
-7 -4 6
7 -4 -5
-7 -4 5
7 -4 -4
-7 -4 4
-7 -4 3
7 -4 -3
7 -4 -2
-7 -4 2
-7 -4 1
7 -4 -1
-7 -4 0
7 -4 0
-7 -4 -1
-7 -4 -2
-7 -3 8
7 -3 -8
7 -3 -7
-7 -3 7
7 -3 -6
-7 -3 6
-7 -3 5
7 -3 -5
7 -3 -4
-7 -3 4
7 -3 -3
-7 -3 3
7 -3 -2
-7 -3 2
-7 -3 1
7 -3 -1
-7 -3 0
7 -3 0
-7 -3 -1
-7 -2 8
7 -2 -8
7 -2 -7
-7 -2 7
7 -2 -6
-7 -2 6
-7 -2 5
7 -2 -5
7 -2 -4
-7 -2 4
7 -2 -3
-7 -2 3
7 -2 -2
-7 -2 2
-7 -2 1
7 -2 -1
7 -2 0
-7 -2 0
-7 -2 -1
7 -1 -8
-7 -1 8
7 -1 -7
-7 -1 7
7 -1 -6
-7 -1 6
7 -1 -5
-7 -1 5
7 -1 -4
-7 -1 4
7 -1 -3
-7 -1 3
7 -1 -2
-7 -1 2
7 -1 -1
-7 -1 1
7 -1 0
-7 -1 0
-7 -1 -1
7 -1 1
-7 0 8
7 0 -8
-7 0 7
7 0 -7
-7 0 6
7 0 -6
-7 0 5
7 0 -5
-7 0 4
7 0 -4
7 0 -3
-7 0 3
-7 0 2
7 0 -2
-7 0 1
7 0 -1
-7 0 0
7 0 0
-7 0 -1
7 0 1
7 1 -8
-7 1 8
-7 1 7
7 1 -7
-7 1 6
7 1 -6
7 1 -5
-7 1 5
-7 1 4
7 1 -4
-7 1 3
7 1 -3
-7 1 2
7 1 -2
7 1 -1
-7 1 1
-7 1 0
7 1 0
7 1 1
7 2 -8
-7 2 8
-7 2 7
7 2 -7
-7 2 6
7 2 -6
7 2 -5
-7 2 5
-7 2 4
7 2 -4
-7 2 3
7 2 -3
-7 2 2
7 2 -2
7 2 -1
-7 2 1
7 2 0
7 2 1
7 2 2
7 3 -8
-7 3 8
7 3 -7
-7 3 7
-7 3 6
7 3 -6
-7 3 5
7 3 -5
-7 3 4
7 3 -4
-7 3 3
7 3 -3
-7 3 2
7 3 -2
-7 3 1
7 3 0
-7 3 0
7 3 1
7 3 2
-7 4 8
7 4 -7
-7 4 7
7 4 -6
-7 4 6
-7 4 5
7 4 -5
-7 4 4
7 4 -4
-7 4 3
7 4 -3
7 4 -2
-7 4 2
7 4 -1
-7 4 1
7 4 0
7 4 2
-7 5 8
7 5 -7
-7 5 7
7 5 -6
-7 5 6
-7 5 5
7 5 -5
-7 5 4
7 5 -4
-7 5 3
7 5 -3
-7 5 2
7 5 -2
-7 5 1
7 5 -1
7 5 0
7 5 1
7 5 2
-7 6 8
7 6 -7
-7 6 7
7 6 -6
-7 6 6
7 6 -5
-7 6 5
-7 6 4
7 6 -4
7 6 -3
-7 6 3
7 6 -2
-7 6 2
7 6 -1
-7 6 1
7 6 0
7 6 1
7 6 2
-7 7 7
7 7 -7
-7 7 6
7 7 -6
-7 7 5
7 7 -5
-7 7 4
7 7 -4
-7 7 3
7 7 -3
-7 7 2
7 7 -2
7 7 -1
7 7 0
7 7 1
-7 8 7
7 8 -7
-7 8 6
7 8 -6
-7 8 5
7 8 -5
-7 8 4
7 8 -4
7 8 -3
-7 8 3
-7 8 2
7 8 -2
7 8 -1
7 8 0
7 8 1
-7 9 7
7 9 -7
-7 9 6
7 9 -6
-7 9 5
7 9 -5
7 9 -4
-7 9 4
7 9 -3
-7 9 3
-7 9 2
7 9 -2
7 9 -1
7 9 0
7 9 1
-7 10 6
7 10 -6
-7 10 5
7 10 -5
7 10 -4
-7 10 4
7 10 -3
-7 10 3
7 10 -2
7 10 -1
7 10 0
-7 11 6
7 11 -6
7 11 -5
-7 11 5
7 11 -4
-7 11 4
7 11 -3
-7 11 3
7 11 -2
7 11 -1
7 11 0
7 12 -5
-7 12 5
7 12 -4
-7 12 4
7 12 -3
-7 12 3
7 12 -2
7 12 -1
7 13 -4
7 13 -3
7 13 -2
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-8 -9 4
-8 -9 3
8 -9 -3
-8 -9 2
-8 -8 5
8 -8 -4
-8 -8 4
-8 -8 3
8 -8 -3
-8 -8 2
8 -8 -2
-8 -8 1
8 -8 -1
-8 -7 6
8 -7 -5
-8 -7 5
8 -7 -4
-8 -7 4
-8 -7 3
8 -7 -3
-8 -7 2
8 -7 -2
-8 -7 1
8 -7 -1
8 -6 -6
-8 -6 6
8 -6 -5
-8 -6 5
8 -6 -4
-8 -6 4
8 -6 -3
-8 -6 3
-8 -6 2
8 -6 -2
-8 -6 1
8 -6 -1
-8 -6 0
8 -5 -6
-8 -5 6
8 -5 -5
-8 -5 5
8 -5 -4
-8 -5 4
8 -5 -3
-8 -5 3
-8 -5 2
8 -5 -2
-8 -5 1
8 -5 -1
-8 -5 0
8 -5 0
8 -4 -6
-8 -4 6
8 -4 -5
-8 -4 5
8 -4 -4
-8 -4 4
8 -4 -3
-8 -4 3
-8 -4 2
8 -4 -2
-8 -4 1
8 -4 -1
-8 -4 0
8 -4 0
8 -3 -6
-8 -3 6
8 -3 -5
-8 -3 5
8 -3 -4
-8 -3 4
8 -3 -3
-8 -3 3
8 -3 -2
-8 -3 2
-8 -3 1
8 -3 -1
-8 -3 0
8 -3 0
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8 -2 -6
-8 -2 6
8 -2 -5
-8 -2 5
8 -2 -4
-8 -2 4
8 -2 -3
-8 -2 3
8 -2 -2
-8 -2 2
-8 -2 1
8 -2 -1
8 -2 0
-8 -2 0
-8 -1 7
8 -1 -6
-8 -1 6
8 -1 -5
-8 -1 5
8 -1 -4
-8 -1 4
8 -1 -3
-8 -1 3
8 -1 -2
-8 -1 2
8 -1 -1
-8 -1 1
8 -1 0
-8 -1 0
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8 0 -7
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8 0 -6
-8 0 5
8 0 -5
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8 0 -4
-8 0 3
8 0 -3
-8 0 2
8 0 -2
-8 0 1
8 0 -1
-8 0 0
8 0 0
8 1 -7
-8 1 6
8 1 -6
-8 1 5
8 1 -5
-8 1 4
8 1 -4
-8 1 3
8 1 -3
-8 1 2
8 1 -2
8 1 -1
-8 1 1
-8 1 0
8 1 0
8 2 -7
-8 2 6
8 2 -6
-8 2 5
8 2 -5
-8 2 4
8 2 -4
-8 2 3
8 2 -3
-8 2 2
8 2 -2
8 2 -1
-8 2 1
8 2 0
-8 2 0
8 3 -7
-8 3 6
8 3 -6
-8 3 5
8 3 -5
-8 3 4
8 3 -4
-8 3 3
8 3 -3
8 3 -2
-8 3 2
8 3 -1
-8 3 1
8 3 0
-8 3 0
-8 4 6
8 4 -6
-8 4 5
8 4 -5
-8 4 4
8 4 -4
-8 4 3
8 4 -3
8 4 -2
-8 4 2
8 4 -1
-8 4 1
8 4 0
-8 5 6
8 5 -6
-8 5 5
8 5 -5
-8 5 4
8 5 -4
-8 5 3
8 5 -3
8 5 -2
-8 5 2
8 5 -1
-8 5 1
8 5 0
8 6 -6
-8 6 5
8 6 -5
-8 6 4
8 6 -4
8 6 -3
-8 6 3
8 6 -2
-8 6 2
8 6 -1
-8 6 1
8 6 0
8 7 -6
8 7 -5
-8 7 5
-8 7 4
8 7 -4
8 7 -3
-8 7 3
8 7 -2
-8 7 2
8 7 -1
8 8 -5
-8 8 4
8 8 -4
8 8 -3
-8 8 3
8 8 -2
-8 8 2
8 8 -1
8 9 -5
8 9 -4
8 9 -3
-8 9 2
8 9 -2
9 -3 -4
-9 -3 4
9 -2 -4
-9 -2 4
9 -2 -3
-9 -2 3
9 -1 -5
-9 -1 5
9 -1 -4
-9 -1 4
9 -1 -3
-9 -1 3
-9 0 5
9 0 -5
-9 0 4
9 0 -4
-9 0 3
9 0 -3
-9 1 5
9 1 -5
-9 1 4
9 1 -4
-9 1 3
9 1 -3
-9 2 4
9 2 -4
-9 2 3
9 2 -3
-9 3 4
9 3 -4
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
C1 C2 N1 . . 112.5(3) ?
H1 C2 N1 . . 111.3(11) ?
H1 C2 C1 . . 107.8(10) ?
H2 C2 N1 . . 109.1(10) ?
H2 C2 C1 . . 111.7(11) ?
H2 C2 H1 . . 104.1(17) ?
H3 N1 C2 . . 111.4(12) ?
H5 N1 C2 . . 112.6(10) ?
H5 N1 H3 . . 106.2(14) ?
H4 N1 C2 . . 110.1(9) ?
H4 N1 H3 . . 106.1(18) ?
H4 N1 H5 . . 110.2(14) ?
C2 C1 O2 . . 116.2(2) ?
O1 C1 O2 . . 126.1(3) ?
O1 C1 C2 . . 117.7(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
O2 C1 . 1.23(3) ?
C2 N1 . 1.49(2) ?
C2 C1 . 1.52(2) ?
C2 H1 . 1.08(3) ?
C2 H2 . 1.05(3) ?
O1 C1 . 1.27(2) ?
N1 H3 . 1.00(3) ?
N1 H5 . 1.09(2) ?
N1 H4 . 1.01(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
O2 C1 C2 N1 . . . . -20.8(4) ?