# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta010GPa
_database_code_depnum_ccdc_archive 'CCDC 1451443'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.8316(3)
_cell_length_b                   9.291(2)
_cell_length_c                   20.4354(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.972(6)
_cell_angle_gamma                90
_cell_volume                     894.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       100000
_cell_measurement_reflns_used    1119
_cell_measurement_theta_min      2.0412
_cell_measurement_theta_max      28.2292

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         100000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4635
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         28.229
_diffrn_reflns_theta_full        25.187
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measured_fraction_theta_full 0.579
_diffrn_reflns_Laue_measured_fraction_max 0.499
_diffrn_reflns_Laue_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.499
_diffrn_reflns_point_group_measured_fraction_full 0.579
_reflns_number_total             1108
_reflns_number_gt                585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         1108
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.2367(5) 0.1224(5) 0.43521(12) 0.0329(14) Uani 1 1 d . . . . .
H3 H 0.4008 0.1326 0.4565 0.049 Uiso 1 1 calc R U . . .
O5 O 0.3979(6) 0.3549(5) 0.56698(13) 0.0420(15) Uani 1 1 d . . . . .
H5 H 0.5190 0.3531 0.6022 0.063 Uiso 1 1 calc R U . . .
O4 O -0.2187(5) 0.1451(5) 0.50704(13) 0.0382(15) Uani 1 1 d . . . . .
H4 H -0.1351 0.0757 0.5270 0.057 Uiso 1 1 calc R U . . .
O1 O -0.2216(6) 0.1614(5) 0.33736(15) 0.0426(18) Uani 1 1 d . . . . .
O2 O -0.3294(6) 0.3637(5) 0.38374(13) 0.0414(16) Uani 1 1 d . . . . .
H2 H -0.4628 0.3661 0.3509 0.062 Uiso 1 1 calc R U . . .
O6 O 0.2540(6) 0.1486(5) 0.60538(15) 0.0441(19) Uani 1 1 d . . . . .
O8 O -0.2258(6) 0.5844(5) 0.70732(13) 0.0393(15) Uani 1 1 d . . . . .
C4 C 0.2273(8) 0.2481(8) 0.5654(2) 0.032(2) Uani 1 1 d . . . . .
O7 O -0.1822(6) 0.3617(5) 0.66814(15) 0.0415(17) Uani 1 1 d . . . . .
C2 C 0.0812(8) 0.2494(7) 0.43984(17) 0.0238(18) Uani 1 1 d . . . . .
H2A H 0.2017 0.3331 0.4373 0.029 Uiso 1 1 calc R U . . .
C5 C -0.1012(8) 0.4683(9) 0.70649(19) 0.030(2) Uani 1 1 d . . . . .
C1 C -0.1748(8) 0.2521(8) 0.38013(18) 0.025(2) Uani 1 1 d . . . . .
C3 C -0.0229(8) 0.2566(7) 0.50515(18) 0.0255(18) Uani 1 1 d . . . . .
H3A H -0.1191 0.3490 0.5066 0.031 Uiso 1 1 calc R U . . .
N1 N 0.2050(6) 0.5475(6) 0.81283(15) 0.038(2) Uani 1 1 d . . . . .
H1A H 0.3722 0.5351 0.8412 0.057 Uiso 1 1 calc R U . . .
H1B H 0.1903 0.6380 0.7982 0.057 Uiso 1 1 calc R U . . .
H1C H 0.0661 0.5289 0.8338 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1823(7) 0.4490(7) 0.75551(18) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.2008 0.3504 0.7715 0.033 Uiso 1 1 calc R U . . .
H6B H 0.3350 0.4682 0.7330 0.033 Uiso 1 1 calc R U . . .


_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
O3 C2 1.413(6) . ?
O3 H3 0.8200 . ?
O5 C4 1.286(7) . ?
O5 H5 0.8200 . ?
O4 C3 1.409(6) . ?
O4 H4 0.8200 . ?
O1 C1 1.199(6) . ?
O2 C1 1.290(7) . ?
O2 H2 0.8200 . ?
O6 C4 1.222(8) . ?
O8 C5 1.238(7) . ?
C4 C3 1.521(5) . ?
O7 C5 1.269(8) . ?
C2 C3 1.530(6) . ?
C2 C1 1.530(5) . ?
C2 H2A 0.9800 . ?
C5 C6 1.515(5) . ?
C3 H3A 0.9800 . ?
N1 C6 1.471(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
C2 O3 H3 109.5 . . ?
C4 O5 H5 109.5 . . ?
C3 O4 H4 109.5 . . ?
C1 O2 H2 109.5 . . ?
O6 C4 O5 126.6(4) . . ?
O6 C4 C3 121.7(6) . . ?
O5 C4 C3 111.7(5) . . ?
O3 C2 C3 112.3(4) . . ?
O3 C2 C1 107.9(4) . . ?
C3 C2 C1 109.3(3) . . ?
O3 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
O8 C5 O7 127.3(4) . . ?
O8 C5 C6 117.7(5) . . ?
O7 C5 C6 115.1(6) . . ?
O1 C1 O2 126.2(4) . . ?
O1 C1 C2 123.8(5) . . ?
O2 C1 C2 110.0(4) . . ?
O4 C3 C4 110.9(4) . . ?
O4 C3 C2 110.2(4) . . ?
C4 C3 C2 110.3(3) . . ?
O4 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C6 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N1 C6 C5 110.3(4) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C2 C1 O1 -1.7(7) . . . . ?
C3 C2 C1 O1 -124.0(6) . . . . ?
O3 C2 C1 O2 177.5(4) . . . . ?
C3 C2 C1 O2 55.2(6) . . . . ?
O6 C4 C3 O4 5.4(7) . . . . ?
O5 C4 C3 O4 -175.4(4) . . . . ?
O6 C4 C3 C2 -117.0(6) . . . . ?
O5 C4 C3 C2 62.2(6) . . . . ?
O3 C2 C3 O4 -64.6(4) . . . . ?
C1 C2 C3 O4 55.0(6) . . . . ?
O3 C2 C3 C4 58.1(6) . . . . ?
C1 C2 C3 C4 177.8(6) . . . . ?
O8 C5 C6 N1 22.9(7) . . . . ?
O7 C5 C6 N1 -158.0(5) . . . . ?

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
O3 H3 O4 0.82 1.90 2.718(4) 176.8 1_655
O5 H5 O7 0.82 1.74 2.552(4) 169.3 1_655
O4 H4 O3 0.82 2.10 2.761(6) 138.1 3_556
O2 H2 O8 0.82 1.76 2.553(4) 163.2 3_466
N1 H1C O1 0.89 2.26 2.955(6) 134.6 4_566
N1 H1A O6 0.89 2.16 2.923(4) 143.0 2_656
N1 H1B O7 0.89 2.19 2.951(8) 142.7 2_556

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.060

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta040GPa
_database_code_depnum_ccdc_archive 'CCDC 1451444'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8540(4)
_cell_length_b                   9.3349(11)
_cell_length_c                   19.2555(15)
_cell_angle_alpha                98.866(8)
_cell_angle_beta                 92.311(6)
_cell_angle_gamma                96.887(8)
_cell_volume                     854.31(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       400000
_cell_measurement_reflns_used    1167
_cell_measurement_theta_min      2.1404
_cell_measurement_theta_max      28.1814

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         400000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4578
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.293
_diffrn_measured_fraction_theta_full 0.340
_diffrn_reflns_Laue_measured_fraction_max 0.293
_diffrn_reflns_Laue_measured_fraction_full 0.340
_diffrn_reflns_point_group_measured_fraction_max 0.293
_diffrn_reflns_point_group_measured_fraction_full 0.340
_reflns_number_total             1244
_reflns_number_gt                731
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1374P)²+2.9020P] 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         1244
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.1012
_refine_ls_wR_factor_ref         0.2992
_refine_ls_wR_factor_gt          0.2496
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.854(2) 0.234(3) 0.1004(7) 0.022(2) Uiso 1 1 d . . . . .
C12 C 1.0344(19) 0.240(2) 0.0380(6) 0.023(2) Uiso 1 1 d . . . . .
H12 H 1.1316 0.1536 0.0320 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8564(18) 0.239(2) -0.0306(6) 0.0172(19) Uiso 1 1 d . . . . .
H13 H 0.7344 0.1463 -0.0411 0.021 Uiso 1 1 calc R U . . .
C14 C 1.0483(18) 0.250(2) -0.0905(6) 0.0190(19) Uiso 1 1 d . . . . .
C15 C 0.3468(19) -0.040(3) 0.2147(7) 0.021(2) Uiso 1 1 d . . . . .
C16 C 0.1429(19) -0.053(2) 0.2723(6) 0.023(2) Uiso 1 1 d . . . . .
H16A H -0.0066 -0.1303 0.2553 0.027 Uiso 1 1 calc R U . . .
H16B H 0.2378 -0.0790 0.3128 0.027 Uiso 1 1 calc R U . . .
N11 N 0.0228(17) 0.085(2) 0.2944(6) 0.0262(19) Uiso 1 1 d . . . . .
H11A H -0.0944 0.0718 0.3280 0.039 Uiso 1 1 calc R U . . .
H11B H 0.1585 0.1559 0.3110 0.039 Uiso 1 1 calc R U . . .
H11C H -0.0681 0.1084 0.2576 0.039 Uiso 1 1 calc R U . . .
O11 O 0.9131(17) 0.312(2) 0.1566(6) 0.048(2) Uiso 1 1 d . . . . .
O12 O 0.6338(14) 0.1382(18) 0.0846(5) 0.0307(17) Uiso 1 1 d . . . . .
H12A H 0.5515 0.1291 0.1204 0.037 Uiso 1 1 calc R U . . .
O13 O 1.2339(14) 0.3647(18) 0.0526(5) 0.0273(16) Uiso 1 1 d . . . . .
H13A H 1.3665 0.3526 0.0282 0.033 Uiso 1 1 calc R U . . .
O14 O 0.6913(13) 0.3529(17) -0.0227(4) 0.0241(15) Uiso 1 1 d . . . . .
H14 H 0.7630 0.4205 -0.0412 0.029 Uiso 1 1 calc R U . . .
O15 O 1.1720(15) 0.1345(19) -0.1058(5) 0.0340(17) Uiso 1 1 d . . . . .
H15 H 1.2876 0.1485 -0.1347 0.041 Uiso 1 1 calc R U . . .
O16 O 1.0803(13) 0.3579(17) -0.1187(5) 0.0281(16) Uiso 1 1 d . . . . .
O17 O 0.4690(14) -0.1435(18) 0.1965(5) 0.0319(17) Uiso 1 1 d . . . . .
O18 O 0.3730(17) 0.080(2) 0.1920(6) 0.047(2) Uiso 1 1 d . . . . .
C21 C 0.3622(18) 0.224(2) 0.5988(6) 0.0185(19) Uiso 1 1 d . . . . .
C22 C 0.5572(18) 0.249(2) 0.5420(6) 0.0189(19) Uiso 1 1 d . . . . .
H22 H 0.6821 0.3400 0.5576 0.023 Uiso 1 1 calc R U . . .
C23 C 0.3896(18) 0.264(2) 0.4740(6) 0.0172(19) Uiso 1 1 d . . . . .
H23 H 0.2963 0.3518 0.4831 0.021 Uiso 1 1 calc R U . . .
C24 C 0.5873(18) 0.281(2) 0.4151(6) 0.0146(19) Uiso 1 1 d . . . . .
C25 C 0.2069(19) 0.500(2) 0.2986(6) 0.0196(19) Uiso 1 1 d . . . . .
C26 C 0.4247(19) 0.450(3) 0.2490(7) 0.028(2) Uiso 1 1 d . . . . .
H26A H 0.6051 0.4648 0.2744 0.033 Uiso 1 1 calc R U . . .
H26B H 0.3788 0.3470 0.2309 0.033 Uiso 1 1 calc R U . . .
N21 N 0.4353(16) 0.534(2) 0.1906(5) 0.029(2) Uiso 1 1 d . . . . .
H21A H 0.5631 0.5044 0.1617 0.044 Uiso 1 1 calc R U . . .
H21B H 0.2700 0.5197 0.1672 0.044 Uiso 1 1 calc R U . . .
H21C H 0.4793 0.6286 0.2074 0.044 Uiso 1 1 calc R U . . .
O21 O 0.3305(14) 0.1141(18) 0.6246(5) 0.0311(17) Uiso 1 1 d . . . . .
O22 O 0.2342(14) 0.3391(18) 0.6154(5) 0.0301(17) Uiso 1 1 d . . . . .
H22A H 0.1264 0.3246 0.6460 0.036 Uiso 1 1 calc R U . . .
O23 O 0.7195(13) 0.1317(17) 0.5277(5) 0.0251(15) Uiso 1 1 d . . . . .
H23A H 0.8396 0.1526 0.5009 0.030 Uiso 1 1 calc R U . . .
O24 O 0.1887(13) 0.1437(17) 0.4498(4) 0.0248(15) Uiso 1 1 d . . . . .
H24 H 0.2607 0.0681 0.4474 0.030 Uiso 1 1 calc R U . . .
O25 O 0.7853(14) 0.3906(19) 0.4365(5) 0.0308(17) Uiso 1 1 d . . . . .
H25 H 0.8645 0.4144 0.4025 0.037 Uiso 1 1 calc R U . . .
O26 O 0.5677(13) 0.2081(18) 0.3590(5) 0.0272(16) Uiso 1 1 d . . . . .
O27 O 0.1348(14) 0.4152(18) 0.3409(5) 0.0330(17) Uiso 1 1 d . . . . .
O28 O 0.1177(14) 0.6144(18) 0.2931(5) 0.0313(17) Uiso 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
C11 O11 1.21(3) . ?
C11 O12 1.30(2) . ?
C11 C12 1.519(11) . ?
C12 O13 1.40(3) . ?
C12 C13 1.547(13) . ?
C12 H12 0.9800 . ?
C13 O14 1.397(17) . ?
C13 C14 1.520(10) . ?
C13 H13 0.9800 . ?
C14 O16 1.209(19) . ?
C14 O15 1.30(2) . ?
C15 O17 1.20(2) . ?
C15 O18 1.26(2) . ?
C15 C16 1.524(11) . ?
C16 N11 1.48(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.21(2) . ?
C21 O22 1.31(2) . ?
C21 C22 1.501(10) . ?
C22 O23 1.42(2) . ?
C22 C23 1.547(12) . ?
C22 H22 0.9800 . ?
C23 O24 1.40(3) . ?
C23 C24 1.529(10) . ?
C23 H23 0.9800 . ?
C24 O26 1.18(2) . ?
C24 O25 1.32(3) . ?
C25 O28 1.21(2) . ?
C25 O27 1.255(14) . ?
C25 C26 1.519(16) . ?
C26 N21 1.464(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 126.1(9) . . ?
O11 C11 C12 122.4(16) . . ?
O12 C11 C12 111.5(16) . . ?
O13 C12 C11 109.1(17) . . ?
O13 C12 C13 111.6(11) . . ?
C11 C12 C13 111.2(7) . . ?
O13 C12 H12 108.3 . . ?
C11 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
O14 C13 C14 111.5(10) . . ?
O14 C13 C12 110.9(14) . . ?
C14 C13 C12 108.8(7) . . ?
O14 C13 H13 108.5 . . ?
C14 C13 H13 108.5 . . ?
C12 C13 H13 108.5 . . ?
O16 C14 O15 125.7(8) . . ?
O16 C14 C13 122.0(15) . . ?
O15 C14 C13 112.3(12) . . ?
O17 C15 O18 126.8(9) . . ?
O17 C15 C16 117.8(14) . . ?
O18 C15 C16 115.4(16) . . ?
N11 C16 C15 113.0(14) . . ?
N11 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N11 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 125.8(8) . . ?
O21 C21 C22 124.4(15) . . ?
O22 C21 C22 109.8(13) . . ?
O23 C22 C21 111.0(11) . . ?
O23 C22 C23 109.4(13) . . ?
C21 C22 C23 109.8(7) . . ?
O23 C22 H22 108.9 . . ?
C21 C22 H22 108.9 . . ?
C23 C22 H22 108.9 . . ?
O24 C23 C24 107.6(15) . . ?
O24 C23 C22 113.7(12) . . ?
C24 C23 C22 109.7(6) . . ?
O24 C23 H23 108.6 . . ?
C24 C23 H23 108.6 . . ?
C22 C23 H23 108.6 . . ?
O26 C24 O25 124.7(9) . . ?
O26 C24 C23 125.7(17) . . ?
O25 C24 C23 109.5(15) . . ?
O28 C25 O27 126.7(10) . . ?
O28 C25 C26 118.4(10) . . ?
O27 C25 C26 114.9(15) . . ?
N21 C26 C25 109.8(11) . . ?
N21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -11.8(18) . . . . ?
O12 C11 C12 O13 167.8(10) . . . . ?
O11 C11 C12 C13 -135.3(17) . . . . ?
O12 C11 C12 C13 44(2) . . . . ?
O13 C12 C13 O14 -66.8(12) . . . . ?
C11 C12 C13 O14 55(2) . . . . ?
O13 C12 C13 C14 56(2) . . . . ?
C11 C12 C13 C14 178.2(18) . . . . ?
O14 C13 C14 O16 11(2) . . . . ?
C12 C13 C14 O16 -111.4(16) . . . . ?
O14 C13 C14 O15 -170.1(13) . . . . ?
C12 C13 C14 O15 67(2) . . . . ?
O17 C15 C16 N11 175.2(13) . . . . ?
O18 C15 C16 N11 -3.4(19) . . . . ?
O21 C21 C22 O23 -6(2) . . . . ?
O22 C21 C22 O23 174.3(12) . . . . ?
O21 C21 C22 C23 115.3(16) . . . . ?
O22 C21 C22 C23 -65(2) . . . . ?
O23 C22 C23 O24 65.6(12) . . . . ?
C21 C22 C23 O24 -56(2) . . . . ?
O23 C22 C23 C24 -55(2) . . . . ?
C21 C22 C23 C24 -176.9(18) . . . . ?
O24 C23 C24 O26 2.0(16) . . . . ?
C22 C23 C24 O26 126.1(15) . . . . ?
O24 C23 C24 O25 -178.1(9) . . . . ?
C22 C23 C24 O25 -54.0(19) . . . . ?
O28 C25 C26 N21 -15(2) . . . . ?
O27 C25 C26 N21 164.3(15) . . . . ?

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
N11 H11A O21 0.89 2.29 3.026(15) 139.6 2_556
N11 H11A O26 0.89 2.24 2.853(14) 126.0 1_455
N11 H11B O26 0.89 2.13 2.904(17) 145.7 .
N11 H11B O27 0.89 2.42 3.05(3) 128.7 .
O12 H12A O18 0.82 1.75 2.562(9) 171.0 .
O13 H13A O14 0.82 1.89 2.704(8) 171.7 1_655
O14 H14 O13 0.82 2.05 2.769(19) 146.3 2_765
O15 H15 O17 0.82 1.71 2.520(9) 169.3 2_755
N21 H21B O11 0.89 2.42 3.06(2) 128.8 1_455
N21 H21B O16 0.89 2.39 3.156(8) 143.6 2_665
N21 H21A O16 0.89 2.29 2.931(11) 128.8 2_765
N21 H21C O17 0.89 2.18 2.98(2) 150.0 1_565
O22 H22A O28 0.82 1.78 2.529(10) 150.9 2_566
O23 H23A O24 0.82 2.00 2.777(7) 158.8 1_655
O24 H24 O23 0.82 2.01 2.757(18) 151.4 2_656
O25 H25 O27 0.82 1.80 2.571(8) 155.3 1_655

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta101GPa
_database_code_depnum_ccdc_archive 'CCDC 1451445'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8193(3)
_cell_length_b                   9.2205(12)
_cell_length_c                   18.9807(13)
_cell_angle_alpha                99.010(8)
_cell_angle_beta                 93.373(6)
_cell_angle_gamma                96.474(8)
_cell_volume                     825.20(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       1010000
_cell_measurement_reflns_used    1112
_cell_measurement_theta_min      2.1750
_cell_measurement_theta_max      28.0008

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1010000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4434
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         28.062
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.296
_diffrn_measured_fraction_theta_full 0.343
_diffrn_reflns_Laue_measured_fraction_max 0.296
_diffrn_reflns_Laue_measured_fraction_full 0.343
_diffrn_reflns_point_group_measured_fraction_max 0.296
_diffrn_reflns_point_group_measured_fraction_full 0.343
_reflns_number_total             1189
_reflns_number_gt                712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1532P)²+2.2208P] 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         1189
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.3045
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8523(19) 0.230(3) 0.1000(7) 0.020(2) Uiso 1 1 d . . . . .
C12 C 1.0277(17) 0.230(2) 0.0361(6) 0.019(2) Uiso 1 1 d . . . . .
H12 H 1.1243 0.1418 0.0294 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8549(17) 0.239(2) -0.0313(6) 0.0147(18) Uiso 1 1 d . . . . .
H13 H 0.7286 0.1462 -0.0445 0.018 Uiso 1 1 calc R U . . .
C14 C 1.0443(18) 0.254(3) -0.0915(7) 0.019(2) Uiso 1 1 d . . . . .
C15 C 0.3462(18) -0.040(2) 0.2154(6) 0.0180(19) Uiso 1 1 d . . . . .
C16 C 0.1374(19) -0.056(2) 0.2712(6) 0.021(2) Uiso 1 1 d . . . . .
H16A H 0.2297 -0.0827 0.3133 0.025 Uiso 1 1 calc R U . . .
H16B H -0.0123 -0.1340 0.2523 0.025 Uiso 1 1 calc R U . . .
N11 N 0.0157(16) 0.089(2) 0.2919(6) 0.0239(18) Uiso 1 1 d . . . . .
H11A H -0.1065 0.0789 0.3247 0.036 Uiso 1 1 calc R U . . .
H11B H 0.1532 0.1607 0.3098 0.036 Uiso 1 1 calc R U . . .
H11C H -0.0706 0.1133 0.2534 0.036 Uiso 1 1 calc R U . . .
O11 O 0.9131(15) 0.307(2) 0.1581(6) 0.0390(19) Uiso 1 1 d . . . . .
O12 O 0.6321(13) 0.1327(17) 0.0823(5) 0.0255(16) Uiso 1 1 d . . . . .
H12A H 0.5483 0.1229 0.1180 0.031 Uiso 1 1 calc R U . . .
O13 O 1.2341(13) 0.3642(18) 0.0542(5) 0.0226(15) Uiso 1 1 d . . . . .
H13A H 1.3690 0.3542 0.0303 0.027 Uiso 1 1 calc R U . . .
O14 O 0.6888(13) 0.3583(17) -0.0221(4) 0.0218(15) Uiso 1 1 d . . . . .
H14 H 0.7606 0.4264 -0.0406 0.026 Uiso 1 1 calc R U . . .
O15 O 1.1708(14) 0.1353(18) -0.1080(5) 0.0280(16) Uiso 1 1 d . . . . .
H15 H 1.2859 0.1504 -0.1370 0.034 Uiso 1 1 calc R U . . .
O16 O 1.0756(13) 0.3646(17) -0.1180(5) 0.0258(16) Uiso 1 1 d . . . . .
O17 O 0.4702(13) -0.1453(18) 0.1984(5) 0.0268(16) Uiso 1 1 d . . . . .
O18 O 0.3698(15) 0.077(2) 0.1899(5) 0.041(2) Uiso 1 1 d . . . . .
C21 C 0.3616(17) 0.224(2) 0.6002(6) 0.0149(18) Uiso 1 1 d . . . . .
C22 C 0.5578(17) 0.252(2) 0.5434(6) 0.0138(18) Uiso 1 1 d . . . . .
H22 H 0.6830 0.3438 0.5602 0.017 Uiso 1 1 calc R U . . .
C23 C 0.3872(18) 0.267(2) 0.4739(6) 0.0156(19) Uiso 1 1 d . . . . .
H23 H 0.2941 0.3562 0.4828 0.019 Uiso 1 1 calc R U . . .
C24 C 0.5843(18) 0.283(3) 0.4155(7) 0.017(2) Uiso 1 1 d . . . . .
C25 C 0.2073(18) 0.499(3) 0.2984(7) 0.0194(19) Uiso 1 1 d . . . . .
C26 C 0.4274(18) 0.445(2) 0.2506(6) 0.020(2) Uiso 1 1 d . . . . .
H26A H 0.6069 0.4554 0.2780 0.025 Uiso 1 1 calc R U . . .
H26B H 0.3758 0.3412 0.2308 0.025 Uiso 1 1 calc R U . . .
N21 N 0.4474(16) 0.534(2) 0.1920(5) 0.0267(19) Uiso 1 1 d . . . . .
H21A H 0.5762 0.5037 0.1634 0.040 Uiso 1 1 calc R U . . .
H21B H 0.2823 0.5238 0.1670 0.040 Uiso 1 1 calc R U . . .
H21C H 0.4958 0.6293 0.2106 0.040 Uiso 1 1 calc R U . . .
O21 O 0.3289(13) 0.1081(17) 0.6239(5) 0.0259(16) Uiso 1 1 d . . . . .
O22 O 0.2318(13) 0.3381(18) 0.6175(5) 0.0281(16) Uiso 1 1 d . . . . .
H22A H 0.1244 0.3223 0.6482 0.034 Uiso 1 1 calc R U . . .
O23 O 0.7222(12) 0.1308(17) 0.5287(4) 0.0205(14) Uiso 1 1 d . . . . .
H23A H 0.8425 0.1517 0.5018 0.025 Uiso 1 1 calc R U . . .
O24 O 0.1829(12) 0.1455(16) 0.4486(4) 0.0201(14) Uiso 1 1 d . . . . .
H24 H 0.2548 0.0686 0.4460 0.024 Uiso 1 1 calc R U . . .
O25 O 0.7829(13) 0.3942(18) 0.4378(5) 0.0255(16) Uiso 1 1 d . . . . .
H25 H 0.8618 0.4177 0.4034 0.031 Uiso 1 1 calc R U . . .
O26 O 0.5616(12) 0.2079(17) 0.3577(5) 0.0220(15) Uiso 1 1 d . . . . .
O27 O 0.1346(13) 0.4169(18) 0.3419(5) 0.0295(17) Uiso 1 1 d . . . . .
O28 O 0.1200(13) 0.6158(18) 0.2916(5) 0.0271(16) Uiso 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
C11 O11 1.21(2) . ?
C11 O12 1.30(2) . ?
C11 C12 1.519(11) . ?
C12 O13 1.48(3) . ?
C12 C13 1.502(11) . ?
C12 H12 0.9800 . ?
C13 O14 1.428(17) . ?
C13 C14 1.517(10) . ?
C13 H13 0.9800 . ?
C14 O16 1.204(19) . ?
C14 O15 1.32(2) . ?
C15 O17 1.21(2) . ?
C15 O18 1.24(2) . ?
C15 C16 1.516(10) . ?
C16 N11 1.53(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.218(19) . ?
C21 O22 1.30(2) . ?
C21 C22 1.510(9) . ?
C22 O23 1.44(2) . ?
C22 C23 1.545(11) . ?
C22 H22 0.9800 . ?
C23 O24 1.41(2) . ?
C23 C24 1.516(10) . ?
C23 H23 0.9800 . ?
C24 O26 1.19(2) . ?
C24 O25 1.32(3) . ?
C25 O28 1.22(2) . ?
C25 O27 1.247(14) . ?
C25 C26 1.514(16) . ?
C26 N21 1.486(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 126.4(9) . . ?
O11 C11 C12 124.9(15) . . ?
O12 C11 C12 108.7(15) . . ?
O13 C12 C13 109.3(11) . . ?
O13 C12 C11 105.4(15) . . ?
C13 C12 C11 112.1(6) . . ?
O13 C12 H12 110.0 . . ?
C13 C12 H12 110.0 . . ?
C11 C12 H12 110.0 . . ?
O14 C13 C12 112.1(13) . . ?
O14 C13 C14 110.1(10) . . ?
C12 C13 C14 109.8(6) . . ?
O14 C13 H13 108.2 . . ?
C12 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
O16 C14 O15 126.0(8) . . ?
O16 C14 C13 122.4(16) . . ?
O15 C14 C13 111.5(12) . . ?
O17 C15 O18 125.9(9) . . ?
O17 C15 C16 115.8(13) . . ?
O18 C15 C16 118.2(15) . . ?
C15 C16 N11 110.1(13) . . ?
C15 C16 H16A 109.6 . . ?
N11 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
N11 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 126.4(8) . . ?
O21 C21 C22 124.0(14) . . ?
O22 C21 C22 109.6(12) . . ?
O23 C22 C21 110.0(11) . . ?
O23 C22 C23 109.0(13) . . ?
C21 C22 C23 109.8(6) . . ?
O23 C22 H22 109.4 . . ?
C21 C22 H22 109.4 . . ?
C23 C22 H22 109.4 . . ?
O24 C23 C24 107.8(15) . . ?
O24 C23 C22 114.0(11) . . ?
C24 C23 C22 109.3(6) . . ?
O24 C23 H23 108.5 . . ?
C24 C23 H23 108.5 . . ?
C22 C23 H23 108.5 . . ?
O26 C24 O25 125.0(9) . . ?
O26 C24 C23 125.4(17) . . ?
O25 C24 C23 109.6(16) . . ?
O28 C25 O27 126.6(11) . . ?
O28 C25 C26 118.9(10) . . ?
O27 C25 C26 114.5(15) . . ?
N21 C26 C25 108.4(11) . . ?
N21 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
N21 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -13.8(17) . . . . ?
O12 C11 C12 O13 167.5(9) . . . . ?
O11 C11 C12 C13 -132.6(16) . . . . ?
O12 C11 C12 C13 48.8(19) . . . . ?
O13 C12 C13 O14 -64.8(11) . . . . ?
C11 C12 C13 O14 52(2) . . . . ?
O13 C12 C13 C14 57.9(19) . . . . ?
C11 C12 C13 C14 174.3(18) . . . . ?
O14 C13 C14 O16 11(2) . . . . ?
C12 C13 C14 O16 -113.0(16) . . . . ?
O14 C13 C14 O15 -171.0(12) . . . . ?
C12 C13 C14 O15 65(2) . . . . ?
O17 C15 C16 N11 175.3(12) . . . . ?
O18 C15 C16 N11 -6.7(19) . . . . ?
O21 C21 C22 O23 -7(2) . . . . ?
O22 C21 C22 O23 174.7(12) . . . . ?
O21 C21 C22 C23 112.8(16) . . . . ?
O22 C21 C22 C23 -65.4(19) . . . . ?
O23 C22 C23 O24 65.7(11) . . . . ?
C21 C22 C23 O24 -54.8(19) . . . . ?
O23 C22 C23 C24 -55(2) . . . . ?
C21 C22 C23 C24 -175.5(18) . . . . ?
O24 C23 C24 O26 2.3(17) . . . . ?
C22 C23 C24 O26 126.7(15) . . . . ?
O24 C23 C24 O25 -178.9(9) . . . . ?
C22 C23 C24 O25 -54.5(19) . . . . ?
O28 C25 C26 N21 -12(2) . . . . ?
O27 C25 C26 N21 167.8(14) . . . . ?

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
N11 H11A O21 0.89 2.30 3.027(14) 138.5 2_556
N11 H11A O26 0.89 2.16 2.824(13) 130.6 1_455
N11 H11B O26 0.89 2.09 2.866(15) 145.3 .
N11 H11B O27 0.89 2.36 3.00(2) 129.0 .
O12 H12A O18 0.82 1.74 2.553(8) 172.3 .
O13 H13A O14 0.82 1.88 2.698(7) 172.6 1_655
O14 H14 O13 0.82 1.99 2.713(18) 147.5 2_765
O15 H15 O17 0.82 1.70 2.512(8) 168.7 2_755
N21 H21B O11 0.89 2.50 3.10(2) 125.3 1_455
N21 H21B O16 0.89 2.33 3.117(8) 148.1 2_665
N21 H21A O16 0.89 2.25 2.903(10) 129.9 2_765
N21 H21C O17 0.89 2.14 2.93(2) 146.4 1_565
O22 H22A O28 0.82 1.77 2.512(10) 149.9 2_566
O23 H23A O24 0.82 1.98 2.766(7) 160.8 1_655
O24 H24 O23 0.82 1.98 2.733(17) 151.5 2_656
O25 H25 O27 0.82 1.81 2.575(8) 155.0 1_655

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.078

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta148GPa
_database_code_depnum_ccdc_archive 'CCDC 1451446'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8011(3)
_cell_length_b                   9.1664(13)
_cell_length_c                   18.8557(16)
_cell_angle_alpha                99.072(9)
_cell_angle_beta                 93.873(6)
_cell_angle_gamma                96.313(8)
_cell_volume                     811.42(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       1480000
_cell_measurement_reflns_used    1137
_cell_measurement_theta_min      2.1914
_cell_measurement_theta_max      28.1510

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1010000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4184
_diffrn_reflns_av_unetI/netI     0.1449
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         28.213
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.282
_diffrn_measured_fraction_theta_full 0.330
_diffrn_reflns_Laue_measured_fraction_max 0.282
_diffrn_reflns_Laue_measured_fraction_full 0.330
_diffrn_reflns_point_group_measured_fraction_max 0.282
_diffrn_reflns_point_group_measured_fraction_full 0.330
_reflns_number_total             1132
_reflns_number_gt                531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²] 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         1132
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1527
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.910
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8519(13) 0.2299(17) 0.1005(5) 0.0138(15) Uiso 1 1 d . . . . .
C12 C 1.0278(12) 0.2312(16) 0.0362(4) 0.0181(16) Uiso 1 1 d . . . . .
H12 H 1.1254 0.1422 0.0302 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8492(12) 0.2339(14) -0.0335(4) 0.0122(15) Uiso 1 1 d . . . . .
H13 H 0.7257 0.1398 -0.0473 0.015 Uiso 1 1 calc R U . . .
C14 C 1.0426(13) 0.2558(17) -0.0926(4) 0.0161(16) Uiso 1 1 d . . . . .
C15 C 0.3430(13) -0.0380(17) 0.2164(5) 0.0189(16) Uiso 1 1 d . . . . .
C16 C 0.1396(12) -0.0566(15) 0.2706(4) 0.0146(15) Uiso 1 1 d . . . . .
H16A H 0.2343 -0.0814 0.3134 0.017 Uiso 1 1 calc R U . . .
H16B H -0.0068 -0.1375 0.2514 0.017 Uiso 1 1 calc R U . . .
N11 N 0.0096(11) 0.0865(13) 0.2901(4) 0.0209(14) Uiso 1 1 d . . . . .
H11A H -0.1129 0.0749 0.3228 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1442 0.1602 0.3082 0.031 Uiso 1 1 calc R U . . .
H11C H -0.0787 0.1083 0.2508 0.031 Uiso 1 1 calc R U . . .
O11 O 0.9134(9) 0.3025(13) 0.1583(4) 0.0315(13) Uiso 1 1 d . . . . .
O12 O 0.6280(9) 0.1302(12) 0.0810(3) 0.0215(11) Uiso 1 1 d . . . . .
H12A H 0.5423 0.1196 0.1164 0.026 Uiso 1 1 calc R U . . .
O13 O 1.2348(8) 0.3621(11) 0.0543(3) 0.0176(11) Uiso 1 1 d . . . . .
H13A H 1.3690 0.3512 0.0301 0.021 Uiso 1 1 calc R U . . .
O14 O 0.6830(8) 0.3552(10) -0.0226(3) 0.0168(11) Uiso 1 1 d . . . . .
H14 H 0.7533 0.4241 -0.0411 0.020 Uiso 1 1 calc R U . . .
O15 O 1.1713(9) 0.1382(11) -0.1080(3) 0.0236(11) Uiso 1 1 d . . . . .
H15 H 1.2866 0.1531 -0.1370 0.028 Uiso 1 1 calc R U . . .
O16 O 1.0718(9) 0.3678(11) -0.1181(3) 0.0212(11) Uiso 1 1 d . . . . .
O17 O 0.4722(9) -0.1473(12) 0.1989(3) 0.0240(12) Uiso 1 1 d . . . . .
O18 O 0.3688(10) 0.0779(12) 0.1896(3) 0.0333(13) Uiso 1 1 d . . . . .
C21 C 0.3609(12) 0.2229(16) 0.6012(4) 0.0104(15) Uiso 1 1 d . . . . .
C22 C 0.5536(12) 0.2483(14) 0.5429(4) 0.0114(15) Uiso 1 1 d . . . . .
H22 H 0.6789 0.3404 0.5608 0.014 Uiso 1 1 calc R U . . .
C23 C 0.3879(12) 0.2716(16) 0.4748(4) 0.0136(15) Uiso 1 1 d . . . . .
H23 H 0.2948 0.3616 0.4852 0.016 Uiso 1 1 calc R U . . .
C24 C 0.5836(13) 0.2890(17) 0.4166(5) 0.0117(15) Uiso 1 1 d . . . . .
C25 C 0.2103(12) 0.4982(17) 0.2988(5) 0.0134(15) Uiso 1 1 d . . . . .
C26 C 0.4312(12) 0.4441(17) 0.2516(4) 0.0220(17) Uiso 1 1 d . . . . .
H26A H 0.6107 0.4547 0.2800 0.026 Uiso 1 1 calc R U . . .
H26B H 0.3800 0.3396 0.2318 0.026 Uiso 1 1 calc R U . . .
N21 N 0.4547(10) 0.5318(12) 0.1928(3) 0.0195(14) Uiso 1 1 d . . . . .
H21A H 0.5852 0.5001 0.1648 0.029 Uiso 1 1 calc R U . . .
H21B H 0.2900 0.5210 0.1667 0.029 Uiso 1 1 calc R U . . .
H21C H 0.5032 0.6275 0.2113 0.029 Uiso 1 1 calc R U . . .
O21 O 0.3292(8) 0.1068(11) 0.6242(3) 0.0203(12) Uiso 1 1 d . . . . .
O22 O 0.2278(9) 0.3343(11) 0.6171(3) 0.0219(12) Uiso 1 1 d . . . . .
H22A H 0.1206 0.3181 0.6478 0.026 Uiso 1 1 calc R U . . .
O23 O 0.7235(8) 0.1335(11) 0.5299(3) 0.0166(11) Uiso 1 1 d . . . . .
H23A H 0.8426 0.1560 0.5030 0.020 Uiso 1 1 calc R U . . .
O24 O 0.1776(8) 0.1448(11) 0.4481(3) 0.0165(11) Uiso 1 1 d . . . . .
H24 H 0.2513 0.0679 0.4457 0.020 Uiso 1 1 calc R U . . .
O25 O 0.7818(9) 0.3957(11) 0.4389(3) 0.0205(11) Uiso 1 1 d . . . . .
H25 H 0.8608 0.4191 0.4044 0.025 Uiso 1 1 calc R U . . .
O26 O 0.5602(8) 0.2075(11) 0.3576(3) 0.0170(11) Uiso 1 1 d . . . . .
O27 O 0.1286(8) 0.4115(11) 0.3411(3) 0.0215(12) Uiso 1 1 d . . . . .
O28 O 0.1218(8) 0.6169(11) 0.2915(3) 0.0204(11) Uiso 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
C11 O11 1.184(16) . ?
C11 O12 1.323(15) . ?
C11 C12 1.525(8) . ?
C12 O13 1.452(16) . ?
C12 C13 1.525(9) . ?
C12 H12 0.9800 . ?
C13 O14 1.436(11) . ?
C13 C14 1.521(7) . ?
C13 H13 0.9800 . ?
C14 O16 1.198(13) . ?
C14 O15 1.304(14) . ?
C15 O18 1.245(13) . ?
C15 O17 1.247(14) . ?
C15 C16 1.477(8) . ?
C16 N11 1.518(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.210(13) . ?
C21 O22 1.270(13) . ?
C21 C22 1.512(7) . ?
C22 O23 1.402(12) . ?
C22 C23 1.522(7) . ?
C22 H22 0.9800 . ?
C23 O24 1.453(16) . ?
C23 C24 1.508(7) . ?
C23 H23 0.9800 . ?
C24 O26 1.230(15) . ?
C24 O25 1.285(16) . ?
C25 O28 1.234(14) . ?
C25 O27 1.264(9) . ?
C25 C26 1.505(11) . ?
C26 N21 1.473(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 126.7(6) . . ?
O11 C11 C12 125.1(9) . . ?
O12 C11 C12 108.1(10) . . ?
O13 C12 C13 111.4(7) . . ?
O13 C12 C11 106.2(10) . . ?
C13 C12 C11 112.3(4) . . ?
O13 C12 H12 109.0 . . ?
C13 C12 H12 109.0 . . ?
C11 C12 H12 109.0 . . ?
O14 C13 C14 109.4(7) . . ?
O14 C13 C12 109.2(9) . . ?
C14 C13 C12 109.0(5) . . ?
O14 C13 H13 109.7 . . ?
C14 C13 H13 109.7 . . ?
C12 C13 H13 109.7 . . ?
O16 C14 O15 127.2(6) . . ?
O16 C14 C13 123.3(11) . . ?
O15 C14 C13 109.5(8) . . ?
O18 C15 O17 124.5(6) . . ?
O18 C15 C16 120.4(10) . . ?
O17 C15 C16 115.1(9) . . ?
C15 C16 N11 109.7(8) . . ?
C15 C16 H16A 109.7 . . ?
N11 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
N11 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 126.5(6) . . ?
O21 C21 C22 122.8(10) . . ?
O22 C21 C22 110.5(8) . . ?
O23 C22 C21 111.3(7) . . ?
O23 C22 C23 112.5(9) . . ?
C21 C22 C23 111.1(4) . . ?
O23 C22 H22 107.2 . . ?
C21 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
O24 C23 C24 107.9(10) . . ?
O24 C23 C22 110.9(8) . . ?
C24 C23 C22 109.9(4) . . ?
O24 C23 H23 109.4 . . ?
C24 C23 H23 109.4 . . ?
C22 C23 H23 109.4 . . ?
O26 C24 O25 125.6(6) . . ?
O26 C24 C23 124.0(12) . . ?
O25 C24 C23 110.3(11) . . ?
O28 C25 O27 126.7(7) . . ?
O28 C25 C26 118.7(6) . . ?
O27 C25 C26 114.5(10) . . ?
N21 C26 C25 109.3(7) . . ?
N21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -14.5(12) . . . . ?
O12 C11 C12 O13 167.9(7) . . . . ?
O11 C11 C12 C13 -136.4(12) . . . . ?
O12 C11 C12 C13 46.0(12) . . . . ?
O13 C12 C13 O14 -65.8(8) . . . . ?
C11 C12 C13 O14 53.1(12) . . . . ?
O13 C12 C13 C14 53.7(13) . . . . ?
C11 C12 C13 C14 172.6(12) . . . . ?
O14 C13 C14 O16 8.9(14) . . . . ?
C12 C13 C14 O16 -110.5(10) . . . . ?
O14 C13 C14 O15 -173.2(7) . . . . ?
C12 C13 C14 O15 67.5(13) . . . . ?
O18 C15 C16 N11 -5.8(13) . . . . ?
O17 C15 C16 N11 176.9(8) . . . . ?
O21 C21 C22 O23 -11.0(13) . . . . ?
O22 C21 C22 O23 173.9(9) . . . . ?
O21 C21 C22 C23 115.2(11) . . . . ?
O22 C21 C22 C23 -59.9(13) . . . . ?
O23 C22 C23 O24 67.6(8) . . . . ?
C21 C22 C23 O24 -57.9(13) . . . . ?
O23 C22 C23 C24 -51.7(14) . . . . ?
C21 C22 C23 C24 -177.2(12) . . . . ?
O24 C23 C24 O26 0.2(11) . . . . ?
C22 C23 C24 O26 121.3(10) . . . . ?
O24 C23 C24 O25 -177.0(6) . . . . ?
C22 C23 C24 O25 -55.9(14) . . . . ?
O28 C25 C26 N21 -12.7(15) . . . . ?
O27 C25 C26 N21 165.3(9) . . . . ?

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
N11 H11A O21 0.89 2.27 3.003(9) 140.0 2_556
N11 H11A O26 0.89 2.16 2.820(8) 130.2 1_455
N11 H11B O26 0.89 2.12 2.880(10) 143.5 .
N11 H11B O27 0.89 2.30 2.962(15) 131.1 .
O12 H12A O18 0.82 1.73 2.549(5) 174.0 .
O13 H13A O14 0.82 1.86 2.676(5) 172.0 1_655
O14 H14 O13 0.82 2.01 2.742(12) 148.6 2_765
O15 H15 O17 0.82 1.70 2.507(5) 168.7 2_755
N21 H21B O11 0.89 2.52 3.120(12) 124.9 1_455
N21 H21B O16 0.89 2.32 3.108(5) 148.1 2_665
N21 H21A O16 0.89 2.25 2.895(6) 129.4 2_765
N21 H21C O17 0.89 2.13 2.917(14) 146.4 1_565
O22 H22A O28 0.82 1.77 2.510(7) 149.0 2_566
O23 H23A O24 0.82 1.97 2.756(5) 159.2 1_655
O24 H24 O23 0.82 1.99 2.735(12) 151.6 2_656
O25 H25 O27 0.82 1.81 2.577(5) 154.6 1_655

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.051

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta196GPa
_database_code_depnum_ccdc_archive 'CCDC 1451447'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7793(3)
_cell_length_b                   9.0995(12)
_cell_length_c                   18.7215(16)
_cell_angle_alpha                99.175(8)
_cell_angle_beta                 94.392(6)
_cell_angle_gamma                96.158(8)
_cell_volume                     795.48(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       1960000
_cell_measurement_reflns_used    1175
_cell_measurement_theta_min      2.2095
_cell_measurement_theta_max      28.1783

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1960000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4388
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         28.240
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.296
_diffrn_measured_fraction_theta_full 0.345
_diffrn_reflns_Laue_measured_fraction_max 0.296
_diffrn_reflns_Laue_measured_fraction_full 0.345
_diffrn_reflns_point_group_measured_fraction_max 0.296
_diffrn_reflns_point_group_measured_fraction_full 0.345
_reflns_number_total             1166
_reflns_number_gt                759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1277P)²+1.6394P] 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         1166
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2573
_refine_ls_wR_factor_gt          0.2193
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8514(15) 0.228(2) 0.1000(6) 0.0148(16) Uiso 1 1 d . . . . .
C12 C 1.0275(15) 0.230(2) 0.0370(5) 0.0216(18) Uiso 1 1 d . . . . .
H12 H 1.1234 0.1395 0.0304 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8482(15) 0.237(2) -0.0338(5) 0.0162(16) Uiso 1 1 d . . . . .
H13 H 0.7200 0.1433 -0.0477 0.019 Uiso 1 1 calc R U . . .
C14 C 1.0419(15) 0.253(2) -0.0938(5) 0.0155(16) Uiso 1 1 d . . . . .
C15 C 0.3435(15) -0.041(2) 0.2160(5) 0.0166(16) Uiso 1 1 d . . . . .
C16 C 0.1389(16) -0.052(2) 0.2724(5) 0.0182(17) Uiso 1 1 d . . . . .
H16A H -0.0074 -0.1347 0.2550 0.022 Uiso 1 1 calc R U . . .
H16B H 0.2373 -0.0714 0.3165 0.022 Uiso 1 1 calc R U . . .
N11 N 0.0065(13) 0.0886(18) 0.2892(5) 0.0194(15) Uiso 1 1 d . . . . .
H11A H -0.1135 0.0788 0.3227 0.029 Uiso 1 1 calc R U . . .
H11B H 0.1400 0.1648 0.3060 0.029 Uiso 1 1 calc R U . . .
H11C H -0.0866 0.1062 0.2490 0.029 Uiso 1 1 calc R U . . .
O11 O 0.9081(12) 0.3012(17) 0.1589(5) 0.0325(15) Uiso 1 1 d . . . . .
O12 O 0.6280(11) 0.1268(15) 0.0809(4) 0.0243(13) Uiso 1 1 d . . . . .
H12A H 0.5438 0.1169 0.1167 0.029 Uiso 1 1 calc R U . . .
O13 O 1.2368(11) 0.3602(15) 0.0551(4) 0.0224(13) Uiso 1 1 d . . . . .
H13A H 1.3703 0.3482 0.0306 0.027 Uiso 1 1 calc R U . . .
O14 O 0.6835(11) 0.3599(14) -0.0231(4) 0.0198(12) Uiso 1 1 d . . . . .
H14 H 0.7548 0.4288 -0.0418 0.024 Uiso 1 1 calc R U . . .
O15 O 1.1704(12) 0.1385(16) -0.1089(4) 0.0258(13) Uiso 1 1 d . . . . .
H15 H 1.2854 0.1543 -0.1379 0.031 Uiso 1 1 calc R U . . .
O16 O 1.0700(11) 0.3708(15) -0.1181(4) 0.0253(13) Uiso 1 1 d . . . . .
O17 O 0.4735(12) -0.1494(16) 0.1997(4) 0.0283(14) Uiso 1 1 d . . . . .
O18 O 0.3669(13) 0.0760(17) 0.1892(5) 0.0378(16) Uiso 1 1 d . . . . .
C21 C 0.3589(15) 0.220(2) 0.6006(5) 0.0150(16) Uiso 1 1 d . . . . .
C22 C 0.5598(15) 0.249(2) 0.5445(5) 0.0153(16) Uiso 1 1 d . . . . .
H22 H 0.6827 0.3435 0.5623 0.018 Uiso 1 1 calc R U . . .
C23 C 0.3788(15) 0.265(2) 0.4732(5) 0.0133(15) Uiso 1 1 d . . . . .
H23 H 0.2808 0.3544 0.4834 0.016 Uiso 1 1 calc R U . . .
C24 C 0.5833(15) 0.291(2) 0.4173(6) 0.0149(16) Uiso 1 1 d . . . . .
C25 C 0.2085(16) 0.494(2) 0.2979(6) 0.0209(17) Uiso 1 1 d . . . . .
C26 C 0.4349(15) 0.441(2) 0.2512(6) 0.0207(17) Uiso 1 1 d . . . . .
H26A H 0.6137 0.4500 0.2808 0.025 Uiso 1 1 calc R U . . .
H26B H 0.3837 0.3360 0.2299 0.025 Uiso 1 1 calc R U . . .
N21 N 0.4630(13) 0.5317(18) 0.1936(5) 0.0240(16) Uiso 1 1 d . . . . .
H21A H 0.5958 0.5007 0.1660 0.036 Uiso 1 1 calc R U . . .
H21B H 0.2989 0.5221 0.1665 0.036 Uiso 1 1 calc R U . . .
H21C H 0.5115 0.6275 0.2135 0.036 Uiso 1 1 calc R U . . .
O21 O 0.3294(11) 0.1042(15) 0.6240(4) 0.0242(13) Uiso 1 1 d . . . . .
O22 O 0.2314(11) 0.3362(16) 0.6186(4) 0.0275(14) Uiso 1 1 d . . . . .
H22A H 0.1239 0.3200 0.6493 0.033 Uiso 1 1 calc R U . . .
O23 O 0.7271(11) 0.1327(15) 0.5302(4) 0.0221(13) Uiso 1 1 d . . . . .
H23A H 0.8463 0.1554 0.5033 0.026 Uiso 1 1 calc R U . . .
O24 O 0.1736(11) 0.1401(15) 0.4463(4) 0.0211(12) Uiso 1 1 d . . . . .
H24 H 0.2486 0.0627 0.4440 0.025 Uiso 1 1 calc R U . . .
O25 O 0.7818(11) 0.3982(16) 0.4396(4) 0.0236(13) Uiso 1 1 d . . . . .
H25 H 0.8603 0.4213 0.4049 0.028 Uiso 1 1 calc R U . . .
O26 O 0.5592(11) 0.2088(15) 0.3575(4) 0.0223(13) Uiso 1 1 d . . . . .
O27 O 0.1275(11) 0.4126(15) 0.3415(4) 0.0245(13) Uiso 1 1 d . . . . .
O28 O 0.1231(11) 0.6159(15) 0.2906(4) 0.0255(13) Uiso 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
C11 O11 1.191(19) . ?
C11 O12 1.318(19) . ?
C11 C12 1.501(9) . ?
C12 O13 1.44(2) . ?
C12 C13 1.536(10) . ?
C12 H12 0.9800 . ?
C13 O14 1.434(16) . ?
C13 C14 1.525(8) . ?
C13 H13 0.9800 . ?
C14 O16 1.231(17) . ?
C14 O15 1.266(18) . ?
C15 O17 1.234(18) . ?
C15 O18 1.243(17) . ?
C15 C16 1.500(9) . ?
C16 N11 1.48(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.206(17) . ?
C21 O22 1.285(19) . ?
C21 C22 1.512(8) . ?
C22 O23 1.402(17) . ?
C22 C23 1.569(9) . ?
C22 H22 0.9800 . ?
C23 O24 1.42(2) . ?
C23 C24 1.513(8) . ?
C23 H23 0.9800 . ?
C24 O26 1.232(19) . ?
C24 O25 1.28(2) . ?
C25 O28 1.242(19) . ?
C25 O27 1.245(12) . ?
C25 C26 1.515(14) . ?
C26 N21 1.466(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 124.8(7) . . ?
O11 C11 C12 125.7(12) . . ?
O12 C11 C12 109.4(13) . . ?
O13 C12 C11 107.4(13) . . ?
O13 C12 C13 110.0(9) . . ?
C11 C12 C13 112.0(5) . . ?
O13 C12 H12 109.1 . . ?
C11 C12 H12 109.1 . . ?
C13 C12 H12 109.1 . . ?
O14 C13 C14 110.8(9) . . ?
O14 C13 C12 110.1(11) . . ?
C14 C13 C12 109.3(5) . . ?
O14 C13 H13 108.9 . . ?
C14 C13 H13 108.9 . . ?
C12 C13 H13 108.9 . . ?
O16 C14 O15 128.3(7) . . ?
O16 C14 C13 119.6(13) . . ?
O15 C14 C13 112.0(10) . . ?
O17 C15 O18 125.4(7) . . ?
O17 C15 C16 117.0(11) . . ?
O18 C15 C16 117.6(12) . . ?
N11 C16 C15 111.6(10) . . ?
N11 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N11 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 126.8(7) . . ?
O21 C21 C22 123.3(13) . . ?
O22 C21 C22 109.9(11) . . ?
O23 C22 C21 111.3(10) . . ?
O23 C22 C23 110.1(11) . . ?
C21 C22 C23 107.9(5) . . ?
O23 C22 H22 109.2 . . ?
C21 C22 H22 109.2 . . ?
C23 C22 H22 109.2 . . ?
O24 C23 C24 110.9(13) . . ?
O24 C23 C22 113.9(10) . . ?
C24 C23 C22 107.1(5) . . ?
O24 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C22 C23 H23 108.3 . . ?
O26 C24 O25 125.2(7) . . ?
O26 C24 C23 120.9(15) . . ?
O25 C24 C23 113.8(14) . . ?
O28 C25 O27 125.7(10) . . ?
O28 C25 C26 118.0(9) . . ?
O27 C25 C26 116.3(13) . . ?
N21 C26 C25 109.0(10) . . ?
N21 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N21 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -13.5(16) . . . . ?
O12 C11 C12 O13 169.0(8) . . . . ?
O11 C11 C12 C13 -134.3(14) . . . . ?
O12 C11 C12 C13 48.1(17) . . . . ?
O13 C12 C13 O14 -66.2(10) . . . . ?
C11 C12 C13 O14 53.2(17) . . . . ?
O13 C12 C13 C14 55.8(16) . . . . ?
C11 C12 C13 C14 175.2(16) . . . . ?
O14 C13 C14 O16 10.4(16) . . . . ?
C12 C13 C14 O16 -111.1(13) . . . . ?
O14 C13 C14 O15 -173.9(11) . . . . ?
C12 C13 C14 O15 64.6(17) . . . . ?
O17 C15 C16 N11 177.6(11) . . . . ?
O18 C15 C16 N11 -3.0(16) . . . . ?
O21 C21 C22 O23 -7.0(18) . . . . ?
O22 C21 C22 O23 172.8(10) . . . . ?
O21 C21 C22 C23 113.9(13) . . . . ?
O22 C21 C22 C23 -66.3(16) . . . . ?
O23 C22 C23 O24 65.9(10) . . . . ?
C21 C22 C23 O24 -55.8(16) . . . . ?
O23 C22 C23 C24 -57.1(17) . . . . ?
C21 C22 C23 C24 -178.8(16) . . . . ?
O24 C23 C24 O26 0.2(13) . . . . ?
C22 C23 C24 O26 125.0(12) . . . . ?
O24 C23 C24 O25 -176.9(8) . . . . ?
C22 C23 C24 O25 -52.1(17) . . . . ?
O28 C25 C26 N21 -13(2) . . . . ?
O27 C25 C26 N21 168.4(13) . . . . ?

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
N11 H11A O21 0.89 2.27 3.000(11) 139.1 2_556
N11 H11A O26 0.89 2.14 2.806(11) 131.1 1_455
N11 H11B O26 0.89 2.12 2.868(13) 140.6 .
N11 H11B O27 0.89 2.25 2.93(2) 132.9 .
O12 H12A O18 0.82 1.72 2.538(7) 173.9 .
O13 H13A O14 0.82 1.87 2.680(6) 169.3 1_655
O14 H14 O13 0.82 1.97 2.702(16) 147.9 2_765
O15 H15 O17 0.82 1.69 2.502(7) 168.4 2_755
N21 H21B O11 0.89 2.57 3.157(18) 124.0 1_455
N21 H21B O16 0.89 2.30 3.100(7) 149.8 2_665
N21 H21A O16 0.89 2.21 2.869(8) 130.6 2_765
N21 H21C O17 0.89 2.11 2.88(2) 144.2 1_565
O22 H22A O28 0.82 1.77 2.512(9) 149.3 2_566
O23 H23A O24 0.82 1.96 2.746(6) 159.0 1_655
O24 H24 O23 0.82 1.93 2.673(15) 150.6 2_656
O25 H25 O27 0.82 1.81 2.573(6) 154.5 1_655

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.071

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta246GPa
_database_code_depnum_ccdc_archive 'CCDC 1451448'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7548(3)
_cell_length_b                   9.0519(10)
_cell_length_c                   18.5909(11)
_cell_angle_alpha                99.268(7)
_cell_angle_beta                 94.920(5)
_cell_angle_gamma                95.865(7)
_cell_volume                     781.30(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       2460000
_cell_measurement_reflns_used    1207
_cell_measurement_theta_min      2.2276
_cell_measurement_theta_max      28.1241

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2460000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4021
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         28.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.285
_diffrn_measured_fraction_theta_full 0.328
_diffrn_reflns_Laue_measured_fraction_max 0.285
_diffrn_reflns_Laue_measured_fraction_full 0.328
_diffrn_reflns_point_group_measured_fraction_max 0.285
_diffrn_reflns_point_group_measured_fraction_full 0.328
_reflns_number_total             1094
_reflns_number_gt                543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²] 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         1094
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_restrained_S_all      0.887
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8471(12) 0.2184(17) 0.0976(4) 0.0155(15) Uiso 1 1 d . . . . .
C12 C 1.0275(12) 0.2293(16) 0.0374(4) 0.0200(16) Uiso 1 1 d . . . . .
H12 H 1.1267 0.1392 0.0300 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8438(12) 0.2352(14) -0.0349(4) 0.0133(14) Uiso 1 1 d . . . . .
H13 H 0.7143 0.1417 -0.0494 0.016 Uiso 1 1 calc R U . . .
C14 C 1.0354(12) 0.2537(16) -0.0940(4) 0.0118(14) Uiso 1 1 d . . . . .
C15 C 0.3394(12) -0.0365(16) 0.2171(4) 0.0162(15) Uiso 1 1 d . . . . .
C16 C 0.1375(12) -0.0532(15) 0.2720(4) 0.0145(14) Uiso 1 1 d . . . . .
H16A H 0.2377 -0.0718 0.3167 0.017 Uiso 1 1 calc R U . . .
H16B H -0.0048 -0.1387 0.2536 0.017 Uiso 1 1 calc R U . . .
N11 N -0.0027(10) 0.0858(13) 0.2876(3) 0.0179(13) Uiso 1 1 d . . . . .
H11A H -0.1243 0.0751 0.3208 0.027 Uiso 1 1 calc R U . . .
H11B H 0.1282 0.1638 0.3049 0.027 Uiso 1 1 calc R U . . .
H11C H -0.0961 0.1019 0.2466 0.027 Uiso 1 1 calc R U . . .
O11 O 0.9030(9) 0.2983(12) 0.1593(3) 0.0298(12) Uiso 1 1 d . . . . .
O12 O 0.6256(9) 0.1243(12) 0.0796(3) 0.0232(11) Uiso 1 1 d . . . . .
H12A H 0.5434 0.1158 0.1160 0.028 Uiso 1 1 calc R U . . .
O13 O 1.2377(8) 0.3597(11) 0.0565(3) 0.0197(11) Uiso 1 1 d . . . . .
H13A H 1.3717 0.3479 0.0321 0.024 Uiso 1 1 calc R U . . .
O14 O 0.6816(8) 0.3618(10) -0.0227(3) 0.0188(10) Uiso 1 1 d . . . . .
H14 H 0.7531 0.4307 -0.0414 0.023 Uiso 1 1 calc R U . . .
O15 O 1.1700(9) 0.1420(11) -0.1088(3) 0.0222(11) Uiso 1 1 d . . . . .
H15 H 1.2841 0.1594 -0.1379 0.027 Uiso 1 1 calc R U . . .
O16 O 1.0678(8) 0.3758(11) -0.1174(3) 0.0208(11) Uiso 1 1 d . . . . .
O17 O 0.4722(9) -0.1529(11) 0.2003(3) 0.0243(11) Uiso 1 1 d . . . . .
O18 O 0.3606(9) 0.0751(12) 0.1880(3) 0.0316(13) Uiso 1 1 d . . . . .
C21 C 0.3610(12) 0.2190(16) 0.6013(4) 0.0105(14) Uiso 1 1 d . . . . .
C22 C 0.5538(11) 0.2465(14) 0.5450(4) 0.0113(14) Uiso 1 1 d . . . . .
H22 H 0.6798 0.3395 0.5643 0.014 Uiso 1 1 calc R U . . .
C23 C 0.3804(12) 0.2712(16) 0.4743(4) 0.0115(14) Uiso 1 1 d . . . . .
H23 H 0.2838 0.3617 0.4848 0.014 Uiso 1 1 calc R U . . .
C24 C 0.5816(12) 0.2909(17) 0.4173(4) 0.0099(14) Uiso 1 1 d . . . . .
C25 C 0.2087(12) 0.4919(17) 0.2978(4) 0.0139(14) Uiso 1 1 d . . . . .
C26 C 0.4348(12) 0.4370(16) 0.2515(4) 0.0195(16) Uiso 1 1 d . . . . .
H26A H 0.6136 0.4451 0.2820 0.023 Uiso 1 1 calc R U . . .
H26B H 0.3817 0.3317 0.2301 0.023 Uiso 1 1 calc R U . . .
N21 N 0.4692(10) 0.5258(13) 0.1936(3) 0.0206(13) Uiso 1 1 d . . . . .
H21A H 0.6030 0.4924 0.1666 0.031 Uiso 1 1 calc R U . . .
H21B H 0.3055 0.5172 0.1653 0.031 Uiso 1 1 calc R U . . .
H21C H 0.5202 0.6221 0.2133 0.031 Uiso 1 1 calc R U . . .
O21 O 0.3260(8) 0.1030(11) 0.6235(3) 0.0223(11) Uiso 1 1 d . . . . .
O22 O 0.2322(8) 0.3376(12) 0.6201(3) 0.0247(11) Uiso 1 1 d . . . . .
H22A H 0.1253 0.3216 0.6510 0.030 Uiso 1 1 calc R U . . .
O23 O 0.7267(8) 0.1289(11) 0.5297(3) 0.0188(10) Uiso 1 1 d . . . . .
H23A H 0.8449 0.1530 0.5028 0.023 Uiso 1 1 calc R U . . .
O24 O 0.1723(8) 0.1418(11) 0.4455(3) 0.0166(10) Uiso 1 1 d . . . . .
H24 H 0.2496 0.0645 0.4433 0.020 Uiso 1 1 calc R U . . .
O25 O 0.7799(8) 0.3974(11) 0.4397(3) 0.0191(11) Uiso 1 1 d . . . . .
H25 H 0.8569 0.4206 0.4046 0.023 Uiso 1 1 calc R U . . .
O26 O 0.5602(8) 0.2088(11) 0.3573(3) 0.0173(11) Uiso 1 1 d . . . . .
O27 O 0.1273(8) 0.4108(12) 0.3417(3) 0.0201(11) Uiso 1 1 d . . . . .
O28 O 0.1239(8) 0.6145(12) 0.2893(3) 0.0219(11) Uiso 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
C11 O11 1.246(15) . ?
C11 O12 1.269(14) . ?
C11 C12 1.477(7) . ?
C12 O13 1.442(16) . ?
C12 C13 1.549(8) . ?
C12 H12 0.9800 . ?
C13 O14 1.444(11) . ?
C13 C14 1.506(7) . ?
C13 H13 0.9800 . ?
C14 O16 1.251(13) . ?
C14 O15 1.257(13) . ?
C15 O18 1.220(12) . ?
C15 O17 1.293(13) . ?
C15 C16 1.474(7) . ?
C16 N11 1.483(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.190(12) . ?
C21 O22 1.304(14) . ?
C21 C22 1.483(6) . ?
C22 O23 1.418(12) . ?
C22 C23 1.551(7) . ?
C22 H22 0.9800 . ?
C23 O24 1.452(16) . ?
C23 C24 1.507(7) . ?
C23 H23 0.9800 . ?
C24 O26 1.226(14) . ?
C24 O25 1.268(15) . ?
C25 O27 1.243(9) . ?
C25 O28 1.248(14) . ?
C25 C26 1.508(10) . ?
C26 N21 1.454(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 123.4(6) . . ?
O11 C11 C12 122.8(10) . . ?
O12 C11 C12 113.7(10) . . ?
O13 C12 C11 110.3(10) . . ?
O13 C12 C13 110.8(7) . . ?
C11 C12 C13 110.7(4) . . ?
O13 C12 H12 108.3 . . ?
C11 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
O14 C13 C14 110.1(7) . . ?
O14 C13 C12 108.6(8) . . ?
C14 C13 C12 109.2(4) . . ?
O14 C13 H13 109.6 . . ?
C14 C13 H13 109.6 . . ?
C12 C13 H13 109.6 . . ?
O16 C14 O15 127.2(5) . . ?
O16 C14 C13 120.4(10) . . ?
O15 C14 C13 112.0(8) . . ?
O18 C15 O17 124.6(6) . . ?
O18 C15 C16 121.3(9) . . ?
O17 C15 C16 114.0(8) . . ?
C15 C16 N11 109.8(8) . . ?
C15 C16 H16A 109.7 . . ?
N11 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
N11 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 126.1(6) . . ?
O21 C21 C22 123.9(9) . . ?
O22 C21 C22 110.0(8) . . ?
O23 C22 C21 112.2(7) . . ?
O23 C22 C23 111.1(8) . . ?
C21 C22 C23 110.2(4) . . ?
O23 C22 H22 107.7 . . ?
C21 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
O24 C23 C24 108.3(10) . . ?
O24 C23 C22 110.9(8) . . ?
C24 C23 C22 108.6(4) . . ?
O24 C23 H23 109.7 . . ?
C24 C23 H23 109.7 . . ?
C22 C23 H23 109.7 . . ?
O26 C24 O25 124.4(6) . . ?
O26 C24 C23 123.3(11) . . ?
O25 C24 C23 112.3(11) . . ?
O27 C25 O28 126.2(7) . . ?
O27 C25 C26 116.4(9) . . ?
O28 C25 C26 117.4(6) . . ?
N21 C26 C25 110.3(7) . . ?
N21 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N21 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -10.2(11) . . . . ?
O12 C11 C12 O13 167.4(8) . . . . ?
O11 C11 C12 C13 -133.2(10) . . . . ?
O12 C11 C12 C13 44.3(13) . . . . ?
O13 C12 C13 O14 -65.4(8) . . . . ?
C11 C12 C13 O14 57.3(11) . . . . ?
O13 C12 C13 C14 54.7(12) . . . . ?
C11 C12 C13 C14 177.4(12) . . . . ?
O14 C13 C14 O16 10.3(12) . . . . ?
C12 C13 C14 O16 -108.8(10) . . . . ?
O14 C13 C14 O15 -176.7(8) . . . . ?
C12 C13 C14 O15 64.2(13) . . . . ?
O18 C15 C16 N11 -4.5(13) . . . . ?
O17 C15 C16 N11 179.8(8) . . . . ?
O21 C21 C22 O23 -9.9(12) . . . . ?
O22 C21 C22 O23 172.2(8) . . . . ?
O21 C21 C22 C23 114.5(11) . . . . ?
O22 C21 C22 C23 -63.3(12) . . . . ?
O23 C22 C23 O24 66.7(8) . . . . ?
C21 C22 C23 O24 -58.3(12) . . . . ?
O23 C22 C23 C24 -52.2(14) . . . . ?
C21 C22 C23 C24 -177.2(12) . . . . ?
O24 C23 C24 O26 0.8(11) . . . . ?
C22 C23 C24 O26 121.3(10) . . . . ?
O24 C23 C24 O25 -176.6(6) . . . . ?
C22 C23 C24 O25 -56.1(14) . . . . ?
O27 C25 C26 N21 168.9(9) . . . . ?
O28 C25 C26 N21 -11.9(14) . . . . ?

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
N11 H11A O21 0.89 2.23 2.970(8) 140.0 2_556
N11 H11A O26 0.89 2.11 2.776(8) 130.9 1_455
N11 H11B O26 0.89 2.17 2.900(9) 139.5 .
N11 H11B O27 0.89 2.23 2.935(14) 135.8 .
O12 H12A O18 0.82 1.73 2.541(5) 173.0 .
O13 H13A O14 0.82 1.87 2.676(5) 168.8 1_655
O14 H14 O13 0.82 1.96 2.693(12) 148.6 2_765
O15 H15 O17 0.82 1.71 2.512(5) 166.9 2_755
N21 H21B O11 0.89 2.59 3.169(12) 123.3 1_455
N21 H21B O16 0.89 2.29 3.094(5) 150.2 2_665
N21 H21A O16 0.89 2.22 2.861(6) 128.6 2_765
N21 H21C O17 0.89 2.12 2.889(14) 144.0 1_565
O22 H22A O28 0.82 1.77 2.510(7) 149.4 2_566
O23 H23A O24 0.82 1.96 2.744(5) 159.2 1_655
O24 H24 O23 0.82 1.91 2.648(11) 149.5 2_656
O25 H25 O27 0.82 1.81 2.570(5) 153.6 1_655

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.053

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta313GPa
_database_code_depnum_ccdc_archive 'CCDC 1451449'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7294(3)
_cell_length_b                   9.0150(12)
_cell_length_c                   18.4226(14)
_cell_angle_alpha                99.561(8)
_cell_angle_beta                 95.475(6)
_cell_angle_gamma                94.927(8)
_cell_volume                     766.86(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       3130000
_cell_measurement_reflns_used    1139
_cell_measurement_theta_min      2.2562
_cell_measurement_theta_max      28.2229

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.185
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         3130000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4171
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         28.223
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.292
_diffrn_measured_fraction_theta_full 0.344
_diffrn_reflns_Laue_measured_fraction_max 0.292
_diffrn_reflns_Laue_measured_fraction_full 0.344
_diffrn_reflns_point_group_measured_fraction_max 0.292
_diffrn_reflns_point_group_measured_fraction_full 0.344
_reflns_number_total             1104
_reflns_number_gt                690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1056P)²+2.6728P] 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         1104
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.2096
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8341(16) 0.215(2) 0.0988(6) 0.0163(18) Uiso 1 1 d . . . . .
C12 C 1.0155(16) 0.229(2) 0.0379(6) 0.0182(19) Uiso 1 1 d . . . . .
H12 H 1.1116 0.1371 0.0282 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8301(16) 0.243(2) -0.0344(6) 0.0154(17) Uiso 1 1 d . . . . .
H13 H 0.6982 0.1508 -0.0514 0.019 Uiso 1 1 calc R U . . .
C14 C 1.0277(17) 0.266(2) -0.0929(6) 0.0167(18) Uiso 1 1 d . . . . .
C15 C 0.3431(17) -0.041(2) 0.2168(6) 0.0190(19) Uiso 1 1 d . . . . .
C16 C 0.1364(17) -0.057(2) 0.2717(6) 0.0199(19) Uiso 1 1 d . . . . .
H16A H 0.2353 -0.0750 0.3175 0.024 Uiso 1 1 calc R U . . .
H16B H -0.0062 -0.1415 0.2527 0.024 Uiso 1 1 calc R U . . .
N11 N -0.0048(14) 0.0859(19) 0.2862(5) 0.0164(15) Uiso 1 1 d . . . . .
H11A H -0.1288 0.0773 0.3191 0.025 Uiso 1 1 calc R U . . .
H11B H 0.1268 0.1632 0.3041 0.025 Uiso 1 1 calc R U . . .
H11C H -0.0964 0.1018 0.2442 0.025 Uiso 1 1 calc R U . . .
O11 O 0.8868(13) 0.2924(18) 0.1619(5) 0.0297(16) Uiso 1 1 d . . . . .
O12 O 0.6161(12) 0.1145(16) 0.0776(4) 0.0234(15) Uiso 1 1 d . . . . .
H12A H 0.5299 0.1036 0.1132 0.028 Uiso 1 1 calc R U . . .
O13 O 1.2274(12) 0.3530(17) 0.0576(4) 0.0235(14) Uiso 1 1 d . . . . .
H13A H 1.3600 0.3389 0.0326 0.028 Uiso 1 1 calc R U . . .
O14 O 0.6769(11) 0.3696(16) -0.0217(4) 0.0214(14) Uiso 1 1 d . . . . .
H14 H 0.7500 0.4376 -0.0406 0.026 Uiso 1 1 calc R U . . .
O15 O 1.1645(12) 0.1494(17) -0.1083(4) 0.0253(15) Uiso 1 1 d . . . . .
H15 H 1.2794 0.1658 -0.1374 0.030 Uiso 1 1 calc R U . . .
O16 O 1.0533(12) 0.3817(17) -0.1174(4) 0.0231(14) Uiso 1 1 d . . . . .
O17 O 0.4830(12) -0.1546(17) 0.2016(4) 0.0255(15) Uiso 1 1 d . . . . .
O18 O 0.3580(13) 0.0686(18) 0.1863(5) 0.0326(17) Uiso 1 1 d . . . . .
C21 C 0.3607(15) 0.223(2) 0.6030(6) 0.0122(17) Uiso 1 1 d . . . . .
C22 C 0.5590(16) 0.249(2) 0.5454(6) 0.0159(18) Uiso 1 1 d . . . . .
H22 H 0.6846 0.3422 0.5642 0.019 Uiso 1 1 calc R U . . .
C23 C 0.3781(15) 0.270(2) 0.4743(6) 0.0116(16) Uiso 1 1 d . . . . .
H23 H 0.2815 0.3618 0.4846 0.014 Uiso 1 1 calc R U . . .
C24 C 0.5781(16) 0.287(2) 0.4163(6) 0.0125(18) Uiso 1 1 d . . . . .
C25 C 0.2086(16) 0.490(2) 0.2964(6) 0.0148(17) Uiso 1 1 d . . . . .
C26 C 0.4356(16) 0.434(2) 0.2511(6) 0.0180(18) Uiso 1 1 d . . . . .
H26A H 0.6098 0.4335 0.2834 0.022 Uiso 1 1 calc R U . . .
H26B H 0.3763 0.3308 0.2263 0.022 Uiso 1 1 calc R U . . .
N21 N 0.4915(15) 0.527(2) 0.1964(5) 0.0260(18) Uiso 1 1 d . . . . .
H21A H 0.6273 0.4913 0.1703 0.039 Uiso 1 1 calc R U . . .
H21B H 0.3327 0.5265 0.1662 0.039 Uiso 1 1 calc R U . . .
H21C H 0.5489 0.6217 0.2190 0.039 Uiso 1 1 calc R U . . .
O21 O 0.3261(11) 0.1018(17) 0.6230(4) 0.0234(15) Uiso 1 1 d . . . . .
O22 O 0.2355(12) 0.3395(17) 0.6223(4) 0.0248(15) Uiso 1 1 d . . . . .
H22A H 0.1282 0.3231 0.6532 0.030 Uiso 1 1 calc R U . . .
O23 O 0.7312(12) 0.1288(17) 0.5306(4) 0.0231(14) Uiso 1 1 d . . . . .
H23A H 0.8506 0.1512 0.5037 0.028 Uiso 1 1 calc R U . . .
O24 O 0.1708(11) 0.1441(16) 0.4462(4) 0.0208(14) Uiso 1 1 d . . . . .
H24 H 0.2477 0.0656 0.4438 0.025 Uiso 1 1 calc R U . . .
O25 O 0.7758(12) 0.3988(17) 0.4400(4) 0.0217(14) Uiso 1 1 d . . . . .
H25 H 0.8536 0.4216 0.4049 0.026 Uiso 1 1 calc R U . . .
O26 O 0.5554(11) 0.2066(17) 0.3564(4) 0.0203(14) Uiso 1 1 d . . . . .
O27 O 0.1229(11) 0.4074(17) 0.3402(4) 0.0210(14) Uiso 1 1 d . . . . .
O28 O 0.1234(12) 0.6135(17) 0.2876(4) 0.0229(14) Uiso 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
C11 O11 1.25(2) . ?
C11 O12 1.29(2) . ?
C11 C12 1.492(9) . ?
C12 O13 1.41(2) . ?
C12 C13 1.551(10) . ?
C12 H12 0.9800 . ?
C13 O14 1.406(18) . ?
C13 C14 1.520(9) . ?
C13 H13 0.9800 . ?
C14 O16 1.208(19) . ?
C14 O15 1.29(2) . ?
C15 O18 1.219(18) . ?
C15 O17 1.27(2) . ?
C15 C16 1.486(10) . ?
C16 N11 1.49(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.216(19) . ?
C21 O22 1.26(2) . ?
C21 C22 1.514(9) . ?
C22 O23 1.416(19) . ?
C22 C23 1.542(9) . ?
C22 H22 0.9800 . ?
C23 O24 1.43(2) . ?
C23 C24 1.511(9) . ?
C23 H23 0.9800 . ?
C24 O26 1.21(2) . ?
C24 O25 1.30(2) . ?
C25 O28 1.25(2) . ?
C25 O27 1.255(13) . ?
C25 C26 1.493(15) . ?
C26 N21 1.445(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 124.8(8) . . ?
O11 C11 C12 123.2(14) . . ?
O12 C11 C12 112.1(13) . . ?
O13 C12 C11 111.9(13) . . ?
O13 C12 C13 110.3(10) . . ?
C11 C12 C13 110.9(6) . . ?
O13 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
O14 C13 C14 108.2(11) . . ?
O14 C13 C12 109.6(13) . . ?
C14 C13 C12 108.3(6) . . ?
O14 C13 H13 110.2 . . ?
C14 C13 H13 110.2 . . ?
C12 C13 H13 110.2 . . ?
O16 C14 O15 127.0(8) . . ?
O16 C14 C13 122.6(14) . . ?
O15 C14 C13 110.4(12) . . ?
O18 C15 O17 124.2(8) . . ?
O18 C15 C16 120.8(14) . . ?
O17 C15 C16 114.9(13) . . ?
C15 C16 N11 109.1(12) . . ?
C15 C16 H16A 109.9 . . ?
N11 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
N11 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 127.4(8) . . ?
O21 C21 C22 121.4(14) . . ?
O22 C21 C22 111.1(12) . . ?
O23 C22 C21 112.0(11) . . ?
O23 C22 C23 111.1(12) . . ?
C21 C22 C23 108.6(6) . . ?
O23 C22 H22 108.3 . . ?
C21 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
O24 C23 C24 108.6(14) . . ?
O24 C23 C22 112.4(11) . . ?
C24 C23 C22 107.8(5) . . ?
O24 C23 H23 109.3 . . ?
C24 C23 H23 109.3 . . ?
C22 C23 H23 109.3 . . ?
O26 C24 O25 125.3(8) . . ?
O26 C24 C23 123.8(16) . . ?
O25 C24 C23 111.0(14) . . ?
O28 C25 O27 126.3(10) . . ?
O28 C25 C26 117.3(9) . . ?
O27 C25 C26 116.5(14) . . ?
N21 C26 C25 111.5(12) . . ?
N21 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
N21 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -7.5(17) . . . . ?
O12 C11 C12 O13 171.2(10) . . . . ?
O11 C11 C12 C13 -131.2(14) . . . . ?
O12 C11 C12 C13 47.6(19) . . . . ?
O13 C12 C13 O14 -65.4(11) . . . . ?
C11 C12 C13 O14 59.1(18) . . . . ?
O13 C12 C13 C14 52.5(18) . . . . ?
C11 C12 C13 C14 177.0(17) . . . . ?
O14 C13 C14 O16 5.1(17) . . . . ?
C12 C13 C14 O16 -113.6(15) . . . . ?
O14 C13 C14 O15 -177.5(11) . . . . ?
C12 C13 C14 O15 63.7(18) . . . . ?
O18 C15 C16 N11 -6.4(19) . . . . ?
O17 C15 C16 N11 178.1(12) . . . . ?
O21 C21 C22 O23 -11.6(17) . . . . ?
O22 C21 C22 O23 171.6(11) . . . . ?
O21 C21 C22 C23 111.5(14) . . . . ?
O22 C21 C22 C23 -65.2(18) . . . . ?
O23 C22 C23 O24 66.1(11) . . . . ?
C21 C22 C23 O24 -57.5(18) . . . . ?
O23 C22 C23 C24 -53.6(19) . . . . ?
C21 C22 C23 C24 -177.2(17) . . . . ?
O24 C23 C24 O26 1.0(15) . . . . ?
C22 C23 C24 O26 123.1(14) . . . . ?
O24 C23 C24 O25 -178.6(8) . . . . ?
C22 C23 C24 O25 -56.5(18) . . . . ?
O28 C25 C26 N21 -8(2) . . . . ?
O27 C25 C26 N21 172.7(13) . . . . ?

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
N11 H11A O21 0.89 2.26 2.992(12) 139.0 2_556
N11 H11A O26 0.89 2.07 2.760(12) 133.5 1_455
N11 H11B O26 0.89 2.14 2.874(13) 140.0 .
N11 H11B O27 0.89 2.19 2.90(2) 135.4 .
O12 H12A O18 0.82 1.70 2.515(7) 176.0 .
O13 H13A O14 0.82 1.91 2.700(7) 163.0 1_655
O14 H14 O13 0.82 1.96 2.703(17) 150.2 2_765
O15 H15 O17 0.82 1.70 2.508(8) 166.5 2_755
N21 H21B O11 0.89 2.84 3.352(18) 118.2 1_455
N21 H21B O16 0.89 2.24 3.078(8) 156.7 2_665
N21 H21A O16 0.89 2.21 2.849(9) 128.1 2_765
N21 H21C O17 0.89 2.14 2.86(2) 137.3 1_565
O22 H22A O28 0.82 1.76 2.498(9) 149.3 2_566
O23 H23A O24 0.82 1.93 2.720(7) 161.8 1_655
O24 H24 O23 0.82 1.90 2.637(18) 149.8 2_656
O25 H25 O27 0.82 1.82 2.585(7) 153.8 1_655

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta357GPa
_database_code_depnum_ccdc_archive 'CCDC 1451450'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7136(3)
_cell_length_b                   8.9774(10)
_cell_length_c                   18.3305(11)
_cell_angle_alpha                99.633(7)
_cell_angle_beta                 95.811(5)
_cell_angle_gamma                94.695(6)
_cell_volume                     756.93(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       3570000
_cell_measurement_reflns_used    1158
_cell_measurement_theta_min      2.2695
_cell_measurement_theta_max      28.0726

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         3570000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4161
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         28.072
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.301
_diffrn_measured_fraction_theta_full 0.350
_diffrn_reflns_Laue_measured_fraction_max 0.301
_diffrn_reflns_Laue_measured_fraction_full 0.350
_diffrn_reflns_point_group_measured_fraction_max 0.301
_diffrn_reflns_point_group_measured_fraction_full 0.350
_reflns_number_total             1105
_reflns_number_gt                665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1536P)²+0.7060P] 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         1105
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0943
_refine_ls_wR_factor_ref         0.2875
_refine_ls_wR_factor_gt          0.2387
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8318(16) 0.215(2) 0.0993(6) 0.0139(18) Uiso 1 1 d . . . . .
C12 C 1.0142(16) 0.228(2) 0.0371(6) 0.018(2) Uiso 1 1 d . . . . .
H12 H 1.1102 0.1351 0.0266 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8278(16) 0.247(2) -0.0338(6) 0.0168(18) Uiso 1 1 d . . . . .
H13 H 0.6935 0.1558 -0.0510 0.020 Uiso 1 1 calc R U . . .
C14 C 1.0225(16) 0.266(2) -0.0924(6) 0.0133(17) Uiso 1 1 d . . . . .
C15 C 0.3423(17) -0.041(2) 0.2171(6) 0.0182(19) Uiso 1 1 d . . . . .
C16 C 0.1363(17) -0.056(2) 0.2725(6) 0.0194(19) Uiso 1 1 d . . . . .
H16A H 0.2366 -0.0735 0.3187 0.023 Uiso 1 1 calc R U . . .
H16B H -0.0070 -0.1410 0.2536 0.023 Uiso 1 1 calc R U . . .
N11 N -0.0059(14) 0.089(2) 0.2864(5) 0.0161(15) Uiso 1 1 d . . . . .
H11A H -0.1298 0.0818 0.3195 0.024 Uiso 1 1 calc R U . . .
H11B H 0.1266 0.1666 0.3040 0.024 Uiso 1 1 calc R U . . .
H11C H -0.0984 0.1042 0.2439 0.024 Uiso 1 1 calc R U . . .
O11 O 0.8827(12) 0.2901(18) 0.1617(5) 0.0257(15) Uiso 1 1 d . . . . .
O12 O 0.6132(11) 0.1129(16) 0.0774(4) 0.0209(14) Uiso 1 1 d . . . . .
H12A H 0.5265 0.1018 0.1130 0.025 Uiso 1 1 calc R U . . .
O13 O 1.2259(12) 0.3548(17) 0.0590(4) 0.0210(14) Uiso 1 1 d . . . . .
H13A H 1.3605 0.3425 0.0343 0.025 Uiso 1 1 calc R U . . .
O14 O 0.6751(11) 0.3729(16) -0.0216(4) 0.0218(14) Uiso 1 1 d . . . . .
H14 H 0.7482 0.4410 -0.0404 0.026 Uiso 1 1 calc R U . . .
O15 O 1.1623(12) 0.1486(18) -0.1087(4) 0.0241(15) Uiso 1 1 d . . . . .
H15 H 1.2766 0.1660 -0.1378 0.029 Uiso 1 1 calc R U . . .
O16 O 1.0494(11) 0.3865(17) -0.1167(4) 0.0211(14) Uiso 1 1 d . . . . .
O17 O 0.4823(12) -0.1578(17) 0.2013(4) 0.0239(15) Uiso 1 1 d . . . . .
O18 O 0.3550(12) 0.0669(18) 0.1861(5) 0.0289(16) Uiso 1 1 d . . . . .
C21 C 0.3619(16) 0.223(2) 0.6039(6) 0.0154(19) Uiso 1 1 d . . . . .
C22 C 0.5620(16) 0.252(2) 0.5472(6) 0.0159(18) Uiso 1 1 d . . . . .
H22 H 0.6880 0.3460 0.5664 0.019 Uiso 1 1 calc R U . . .
C23 C 0.3767(15) 0.270(2) 0.4740(6) 0.0106(17) Uiso 1 1 d . . . . .
H23 H 0.2795 0.3625 0.4838 0.013 Uiso 1 1 calc R U . . .
C24 C 0.5767(16) 0.288(2) 0.4163(6) 0.0132(18) Uiso 1 1 d . . . . .
C25 C 0.2080(16) 0.489(2) 0.2961(6) 0.0153(18) Uiso 1 1 d . . . . .
C26 C 0.4378(17) 0.432(2) 0.2506(6) 0.021(2) Uiso 1 1 d . . . . .
H26A H 0.6116 0.4297 0.2835 0.026 Uiso 1 1 calc R U . . .
H26B H 0.3772 0.3287 0.2250 0.026 Uiso 1 1 calc R U . . .
N21 N 0.4971(14) 0.526(2) 0.1967(5) 0.0229(17) Uiso 1 1 d . . . . .
H21A H 0.6336 0.4897 0.1708 0.034 Uiso 1 1 calc R U . . .
H21B H 0.3387 0.5268 0.1660 0.034 Uiso 1 1 calc R U . . .
H21C H 0.5557 0.6203 0.2201 0.034 Uiso 1 1 calc R U . . .
O21 O 0.3228(11) 0.0971(17) 0.6220(4) 0.0198(14) Uiso 1 1 d . . . . .
O22 O 0.2362(12) 0.3398(17) 0.6234(4) 0.0241(15) Uiso 1 1 d . . . . .
H22A H 0.1287 0.3234 0.6542 0.029 Uiso 1 1 calc R U . . .
O23 O 0.7323(11) 0.1276(16) 0.5312(4) 0.0199(14) Uiso 1 1 d . . . . .
H23A H 0.8523 0.1494 0.5043 0.024 Uiso 1 1 calc R U . . .
O24 O 0.1705(11) 0.1470(17) 0.4467(4) 0.0192(14) Uiso 1 1 d . . . . .
H24 H 0.2466 0.0677 0.4442 0.023 Uiso 1 1 calc R U . . .
O25 O 0.7739(12) 0.4011(17) 0.4405(4) 0.0195(14) Uiso 1 1 d . . . . .
H25 H 0.8518 0.4241 0.4054 0.023 Uiso 1 1 calc R U . . .
O26 O 0.5542(11) 0.2069(17) 0.3560(4) 0.0202(14) Uiso 1 1 d . . . . .
O27 O 0.1244(11) 0.4102(18) 0.3406(5) 0.0227(15) Uiso 1 1 d . . . . .
O28 O 0.1235(11) 0.6120(17) 0.2865(4) 0.0218(14) Uiso 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
C11 O11 1.22(2) . ?
C11 O12 1.30(2) . ?
C11 C12 1.509(9) . ?
C12 O13 1.43(2) . ?
C12 C13 1.536(10) . ?
C12 H12 0.9800 . ?
C13 O14 1.388(19) . ?
C13 C14 1.504(9) . ?
C13 H13 0.9800 . ?
C14 O16 1.241(19) . ?
C14 O15 1.29(2) . ?
C15 O18 1.204(17) . ?
C15 O17 1.29(2) . ?
C15 C16 1.489(10) . ?
C16 N11 1.51(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.24(2) . ?
C21 O22 1.26(2) . ?
C21 C22 1.512(9) . ?
C22 O23 1.439(19) . ?
C22 C23 1.564(10) . ?
C22 H22 0.9800 . ?
C23 O24 1.40(2) . ?
C23 C24 1.506(9) . ?
C23 H23 0.9800 . ?
C24 O26 1.21(2) . ?
C24 O25 1.31(2) . ?
C25 O27 1.236(12) . ?
C25 O28 1.24(2) . ?
C25 C26 1.503(16) . ?
C26 N21 1.438(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 124.5(7) . . ?
O11 C11 C12 124.3(13) . . ?
O12 C11 C12 111.2(13) . . ?
O13 C12 C11 109.9(13) . . ?
O13 C12 C13 109.4(11) . . ?
C11 C12 C13 110.5(5) . . ?
O13 C12 H12 109.0 . . ?
C11 C12 H12 109.0 . . ?
C13 C12 H12 109.0 . . ?
O14 C13 C14 109.2(11) . . ?
O14 C13 C12 111.9(13) . . ?
C14 C13 C12 108.0(5) . . ?
O14 C13 H13 109.2 . . ?
C14 C13 H13 109.2 . . ?
C12 C13 H13 109.2 . . ?
O16 C14 O15 126.8(7) . . ?
O16 C14 C13 120.8(14) . . ?
O15 C14 C13 112.2(12) . . ?
O18 C15 O17 124.2(9) . . ?
O18 C15 C16 121.0(14) . . ?
O17 C15 C16 114.6(13) . . ?
C15 C16 N11 108.6(12) . . ?
C15 C16 H16A 110.0 . . ?
N11 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
N11 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 128.0(8) . . ?
O21 C21 C22 121.8(15) . . ?
O22 C21 C22 109.9(13) . . ?
O23 C22 C21 110.7(12) . . ?
O23 C22 C23 109.1(12) . . ?
C21 C22 C23 108.3(6) . . ?
O23 C22 H22 109.6 . . ?
C21 C22 H22 109.6 . . ?
C23 C22 H22 109.6 . . ?
O24 C23 C24 109.4(14) . . ?
O24 C23 C22 113.4(11) . . ?
C24 C23 C22 107.8(5) . . ?
O24 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
O26 C24 O25 125.4(8) . . ?
O26 C24 C23 123.7(16) . . ?
O25 C24 C23 110.9(15) . . ?
O27 C25 O28 125.9(11) . . ?
O27 C25 C26 117.3(15) . . ?
O28 C25 C26 116.8(9) . . ?
N21 C26 C25 111.6(13) . . ?
N21 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
N21 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -8.6(17) . . . . ?
O12 C11 C12 O13 171.5(9) . . . . ?
O11 C11 C12 C13 -129.5(15) . . . . ?
O12 C11 C12 C13 50.6(19) . . . . ?
O13 C12 C13 O14 -63.7(11) . . . . ?
C11 C12 C13 O14 57.4(18) . . . . ?
O13 C12 C13 C14 56.5(17) . . . . ?
C11 C12 C13 C14 177.7(17) . . . . ?
O14 C13 C14 O16 7.0(17) . . . . ?
C12 C13 C14 O16 -114.8(14) . . . . ?
O14 C13 C14 O15 -177.2(11) . . . . ?
C12 C13 C14 O15 61.0(18) . . . . ?
O18 C15 C16 N11 -6.8(19) . . . . ?
O17 C15 C16 N11 178.9(11) . . . . ?
O21 C21 C22 O23 -11.6(17) . . . . ?
O22 C21 C22 O23 173.1(10) . . . . ?
O21 C21 C22 C23 107.9(14) . . . . ?
O22 C21 C22 C23 -67.4(19) . . . . ?
O23 C22 C23 O24 65.9(11) . . . . ?
C21 C22 C23 O24 -54.6(19) . . . . ?
O23 C22 C23 C24 -55.4(19) . . . . ?
C21 C22 C23 C24 -175.9(18) . . . . ?
O24 C23 C24 O26 0.7(16) . . . . ?
C22 C23 C24 O26 124.5(14) . . . . ?
O24 C23 C24 O25 -179.5(8) . . . . ?
C22 C23 C24 O25 -55.7(18) . . . . ?
O27 C25 C26 N21 174.9(13) . . . . ?
O28 C25 C26 N21 -7(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
N11 H11A O21 0.89 2.26 2.980(12) 138.3 2_556
N11 H11A O26 0.89 2.04 2.736(11) 134.6 1_455
N11 H11B O26 0.89 2.12 2.850(13) 139.3 .
N11 H11B O27 0.89 2.18 2.88(2) 135.5 .
O12 H12A O18 0.82 1.69 2.512(7) 176.1 .
O13 H13A O14 0.82 1.91 2.710(7) 164.2 1_655
O14 H14 O13 0.82 1.92 2.665(18) 151.4 2_765
O15 H15 O17 0.82 1.70 2.509(7) 166.7 2_755
N21 H21B O11 0.89 2.88 3.384(18) 117.4 1_455
N21 H21B O16 0.89 2.21 3.058(7) 158.2 2_665
N21 H21A O16 0.89 2.20 2.843(8) 128.6 2_765
N21 H21C O17 0.89 2.13 2.83(2) 135.5 1_565
O22 H22A O28 0.82 1.76 2.498(9) 149.1 2_566
O23 H23A O24 0.82 1.92 2.716(6) 163.7 1_655
O24 H24 O23 0.82 1.89 2.633(18) 150.2 2_656
O25 H25 O27 0.82 1.83 2.595(7) 153.8 1_655

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.084

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta398GPa
_database_code_depnum_ccdc_archive 'CCDC 1451451'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7036(3)
_cell_length_b                   8.9504(12)
_cell_length_c                   18.2696(14)
_cell_angle_alpha                99.640(8)
_cell_angle_beta                 96.012(6)
_cell_angle_gamma                94.585(8)
_cell_volume                     750.37(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       3980000
_cell_measurement_reflns_used    1154
_cell_measurement_theta_min      2.2780
_cell_measurement_theta_max      28.0043

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         3980000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4109
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.301
_diffrn_measured_fraction_theta_full 0.346
_diffrn_reflns_Laue_measured_fraction_max 0.301
_diffrn_reflns_Laue_measured_fraction_full 0.346
_diffrn_reflns_point_group_measured_fraction_max 0.301
_diffrn_reflns_point_group_measured_fraction_full 0.346
_reflns_number_total             1089
_reflns_number_gt                671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+1.1809P] 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         1089
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2423
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8278(15) 0.211(2) 0.0986(6) 0.0130(16) Uiso 1 1 d . . . . .
C12 C 1.0135(15) 0.227(2) 0.0372(5) 0.0171(18) Uiso 1 1 d . . . . .
H12 H 1.1110 0.1341 0.0268 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8263(15) 0.244(2) -0.0346(5) 0.0152(17) Uiso 1 1 d . . . . .
H13 H 0.6930 0.1522 -0.0522 0.018 Uiso 1 1 calc R U . . .
C14 C 1.0231(16) 0.265(2) -0.0929(6) 0.0169(17) Uiso 1 1 d . . . . .
C15 C 0.3433(16) -0.048(2) 0.2158(6) 0.0170(18) Uiso 1 1 d . . . . .
C16 C 0.1344(16) -0.056(2) 0.2729(5) 0.0170(17) Uiso 1 1 d . . . . .
H16A H -0.0091 -0.1419 0.2553 0.020 Uiso 1 1 calc R U . . .
H16B H 0.2363 -0.0708 0.3196 0.020 Uiso 1 1 calc R U . . .
N11 N -0.0080(13) 0.0857(18) 0.2854(5) 0.0157(15) Uiso 1 1 d . . . . .
H11A H -0.1301 0.0793 0.3191 0.024 Uiso 1 1 calc R U . . .
H11B H 0.1237 0.1644 0.3022 0.024 Uiso 1 1 calc R U . . .
H11C H -0.1035 0.0987 0.2426 0.024 Uiso 1 1 calc R U . . .
O11 O 0.8823(11) 0.2894(16) 0.1624(4) 0.0256(14) Uiso 1 1 d . . . . .
O12 O 0.6094(11) 0.1109(15) 0.0768(4) 0.0220(14) Uiso 1 1 d . . . . .
H12A H 0.5229 0.1001 0.1126 0.026 Uiso 1 1 calc R U . . .
O13 O 1.2285(11) 0.3552(15) 0.0599(4) 0.0194(13) Uiso 1 1 d . . . . .
H13A H 1.3635 0.3429 0.0352 0.023 Uiso 1 1 calc R U . . .
O14 O 0.6721(11) 0.3707(15) -0.0220(4) 0.0216(13) Uiso 1 1 d . . . . .
H14 H 0.7446 0.4393 -0.0408 0.026 Uiso 1 1 calc R U . . .
O15 O 1.1623(11) 0.1467(16) -0.1091(4) 0.0231(14) Uiso 1 1 d . . . . .
H15 H 1.2769 0.1637 -0.1383 0.028 Uiso 1 1 calc R U . . .
O16 O 1.0470(11) 0.3868(15) -0.1172(4) 0.0203(13) Uiso 1 1 d . . . . .
O17 O 0.4858(11) -0.1556(16) 0.2024(4) 0.0232(14) Uiso 1 1 d . . . . .
O18 O 0.3510(12) 0.0646(17) 0.1851(4) 0.0300(15) Uiso 1 1 d . . . . .
C21 C 0.3629(15) 0.223(2) 0.6042(6) 0.0135(17) Uiso 1 1 d . . . . .
C22 C 0.5605(15) 0.251(2) 0.5463(5) 0.0140(17) Uiso 1 1 d . . . . .
H22 H 0.6869 0.3445 0.5658 0.017 Uiso 1 1 calc R U . . .
C23 C 0.3763(15) 0.272(2) 0.4741(5) 0.0124(16) Uiso 1 1 d . . . . .
H23 H 0.2796 0.3654 0.4842 0.015 Uiso 1 1 calc R U . . .
C24 C 0.5779(15) 0.288(2) 0.4163(6) 0.0104(16) Uiso 1 1 d . . . . .
C25 C 0.2080(15) 0.491(2) 0.2963(6) 0.0158(17) Uiso 1 1 d . . . . .
C26 C 0.4397(16) 0.430(2) 0.2506(6) 0.0211(19) Uiso 1 1 d . . . . .
H26A H 0.6123 0.4238 0.2836 0.025 Uiso 1 1 calc R U . . .
H26B H 0.3739 0.3278 0.2236 0.025 Uiso 1 1 calc R U . . .
N21 N 0.5031(13) 0.5298(18) 0.1978(5) 0.0238(17) Uiso 1 1 d . . . . .
H21A H 0.6383 0.4937 0.1711 0.036 Uiso 1 1 calc R U . . .
H21B H 0.3446 0.5341 0.1673 0.036 Uiso 1 1 calc R U . . .
H21C H 0.5650 0.6228 0.2228 0.036 Uiso 1 1 calc R U . . .
O21 O 0.3230(11) 0.0982(16) 0.6228(4) 0.0231(14) Uiso 1 1 d . . . . .
O22 O 0.2360(11) 0.3387(16) 0.6237(4) 0.0240(14) Uiso 1 1 d . . . . .
H22A H 0.1288 0.3215 0.6546 0.029 Uiso 1 1 calc R U . . .
O23 O 0.7328(11) 0.1285(15) 0.5318(4) 0.0210(13) Uiso 1 1 d . . . . .
H23A H 0.8529 0.1502 0.5049 0.025 Uiso 1 1 calc R U . . .
O24 O 0.1667(11) 0.1447(15) 0.4456(4) 0.0184(13) Uiso 1 1 d . . . . .
H24 H 0.2448 0.0656 0.4432 0.022 Uiso 1 1 calc R U . . .
O25 O 0.7751(11) 0.4009(16) 0.4403(4) 0.0205(13) Uiso 1 1 d . . . . .
H25 H 0.8525 0.4235 0.4050 0.025 Uiso 1 1 calc R U . . .
O26 O 0.5540(10) 0.2059(15) 0.3558(4) 0.0195(13) Uiso 1 1 d . . . . .
O27 O 0.1229(10) 0.4087(16) 0.3403(4) 0.0204(13) Uiso 1 1 d . . . . .
O28 O 0.1253(11) 0.6155(16) 0.2870(4) 0.0220(14) Uiso 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
C11 O11 1.245(19) . ?
C11 O12 1.290(18) . ?
C11 C12 1.510(9) . ?
C12 O13 1.44(2) . ?
C12 C13 1.540(9) . ?
C12 H12 0.9800 . ?
C13 O14 1.393(17) . ?
C13 C14 1.506(9) . ?
C13 H13 0.9800 . ?
C14 O16 1.246(18) . ?
C14 O15 1.30(2) . ?
C15 O17 1.225(18) . ?
C15 O18 1.229(16) . ?
C15 C16 1.512(9) . ?
C16 N11 1.47(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.229(19) . ?
C21 O22 1.25(2) . ?
C21 C22 1.516(8) . ?
C22 O23 1.420(18) . ?
C22 C23 1.549(9) . ?
C22 H22 0.9800 . ?
C23 O24 1.44(2) . ?
C23 C24 1.507(9) . ?
C23 H23 0.9800 . ?
C24 O26 1.207(19) . ?
C24 O25 1.30(2) . ?
C25 O28 1.239(19) . ?
C25 O27 1.253(12) . ?
C25 C26 1.525(15) . ?
C26 N21 1.460(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 125.0(7) . . ?
O11 C11 C12 122.4(13) . . ?
O12 C11 C12 112.5(12) . . ?
O13 C12 C11 110.9(12) . . ?
O13 C12 C13 110.2(10) . . ?
C11 C12 C13 110.2(5) . . ?
O13 C12 H12 108.5 . . ?
C11 C12 H12 108.5 . . ?
C13 C12 H12 108.5 . . ?
O14 C13 C14 109.1(10) . . ?
O14 C13 C12 110.9(12) . . ?
C14 C13 C12 107.8(5) . . ?
O14 C13 H13 109.6 . . ?
C14 C13 H13 109.6 . . ?
C12 C13 H13 109.6 . . ?
O16 C14 O15 127.6(7) . . ?
O16 C14 C13 120.8(13) . . ?
O15 C14 C13 111.5(11) . . ?
O17 C15 O18 125.3(8) . . ?
O17 C15 C16 117.2(11) . . ?
O18 C15 C16 117.5(13) . . ?
N11 C16 C15 110.5(11) . . ?
N11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 126.9(7) . . ?
O21 C21 C22 122.0(14) . . ?
O22 C21 C22 110.8(12) . . ?
O23 C22 C21 110.7(10) . . ?
O23 C22 C23 111.3(11) . . ?
C21 C22 C23 108.9(5) . . ?
O23 C22 H22 108.6 . . ?
C21 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
O24 C23 C24 108.5(13) . . ?
O24 C23 C22 112.1(11) . . ?
C24 C23 C22 107.2(5) . . ?
O24 C23 H23 109.6 . . ?
C24 C23 H23 109.6 . . ?
C22 C23 H23 109.6 . . ?
O26 C24 O25 125.5(7) . . ?
O26 C24 C23 123.8(15) . . ?
O25 C24 C23 110.7(14) . . ?
O28 C25 O27 127.1(10) . . ?
O28 C25 C26 117.9(9) . . ?
O27 C25 C26 115.0(14) . . ?
N21 C26 C25 109.5(12) . . ?
N21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -7.9(15) . . . . ?
O12 C11 C12 O13 171.0(9) . . . . ?
O11 C11 C12 C13 -130.1(13) . . . . ?
O12 C11 C12 C13 48.8(17) . . . . ?
O13 C12 C13 O14 -64.1(10) . . . . ?
C11 C12 C13 O14 58.6(16) . . . . ?
O13 C12 C13 C14 55.4(16) . . . . ?
C11 C12 C13 C14 178.0(16) . . . . ?
O14 C13 C14 O16 5.9(16) . . . . ?
C12 C13 C14 O16 -114.7(13) . . . . ?
O14 C13 C14 O15 -177.1(11) . . . . ?
C12 C13 C14 O15 62.4(17) . . . . ?
O17 C15 C16 N11 177.0(11) . . . . ?
O18 C15 C16 N11 -4.9(17) . . . . ?
O21 C21 C22 O23 -13.4(16) . . . . ?
O22 C21 C22 O23 172.0(10) . . . . ?
O21 C21 C22 C23 109.2(13) . . . . ?
O22 C21 C22 C23 -65.3(18) . . . . ?
O23 C22 C23 O24 65.6(10) . . . . ?
C21 C22 C23 O24 -56.7(17) . . . . ?
O23 C22 C23 C24 -53.5(18) . . . . ?
C21 C22 C23 C24 -175.8(16) . . . . ?
O24 C23 C24 O26 2.0(15) . . . . ?
C22 C23 C24 O26 123.3(12) . . . . ?
O24 C23 C24 O25 -179.0(7) . . . . ?
C22 C23 C24 O25 -57.7(17) . . . . ?
O28 C25 C26 N21 -4.8(19) . . . . ?
O27 C25 C26 N21 175.6(11) . . . . ?

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
N11 H11A O21 0.89 2.24 2.962(11) 138.2 2_556
N11 H11A O26 0.89 2.04 2.740(11) 134.5 1_455
N11 H11B O26 0.89 2.13 2.858(12) 138.5 .
N11 H11B O27 0.89 2.18 2.891(19) 136.3 .
O12 H12A O18 0.82 1.68 2.502(7) 175.8 .
O13 H13A O14 0.82 1.90 2.699(6) 164.7 1_655
O14 H14 O13 0.82 1.93 2.677(16) 152.0 2_765
O15 H15 O17 0.82 1.70 2.503(7) 167.1 2_755
N21 H21B O11 0.89 2.94 3.422(16) 115.5 1_455
N21 H21B O16 0.89 2.19 3.050(7) 161.6 2_665
N21 H21A O16 0.89 2.17 2.824(8) 129.8 2_765
N21 H21C O17 0.89 2.13 2.81(2) 132.4 1_565
O22 H22A O28 0.82 1.75 2.488(8) 148.8 2_566
O23 H23A O24 0.82 1.92 2.716(6) 163.5 1_655
O24 H24 O23 0.82 1.88 2.618(16) 149.8 2_656
O25 H25 O27 0.82 1.82 2.584(7) 153.7 1_655

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.071

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta440GPa
_database_code_depnum_ccdc_archive 'CCDC 1451452'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.6911(3)
_cell_length_b                   8.9235(11)
_cell_length_c                   18.2045(11)
_cell_angle_alpha                99.652(7)
_cell_angle_beta                 96.245(5)
_cell_angle_gamma                94.537(7)
_cell_volume                     743.12(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       4400000
_cell_measurement_reflns_used    1131
_cell_measurement_theta_min      2.2873
_cell_measurement_theta_max      28.3016

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         4400000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            4017
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.289
_diffrn_measured_fraction_theta_full 0.344
_diffrn_reflns_Laue_measured_fraction_max 0.289
_diffrn_reflns_Laue_measured_fraction_full 0.344
_diffrn_reflns_point_group_measured_fraction_max 0.289
_diffrn_reflns_point_group_measured_fraction_full 0.344
_reflns_number_total             1067
_reflns_number_gt                670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1075P)²+1.2065P] 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         1067
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2335
_refine_ls_wR_factor_gt          0.1970
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8263(15) 0.209(2) 0.0985(6) 0.0131(16) Uiso 1 1 d . . . . .
C12 C 1.0116(14) 0.226(2) 0.0370(5) 0.0152(17) Uiso 1 1 d . . . . .
H12 H 1.1098 0.1328 0.0268 0.018 Uiso 1 1 calc R U . . .
C13 C 0.8232(15) 0.241(2) -0.0352(5) 0.0161(16) Uiso 1 1 d . . . . .
H13 H 0.6896 0.1493 -0.0537 0.019 Uiso 1 1 calc R U . . .
C14 C 1.0239(15) 0.268(2) -0.0922(5) 0.0120(16) Uiso 1 1 d . . . . .
C15 C 0.3398(15) -0.043(2) 0.2172(6) 0.0156(17) Uiso 1 1 d . . . . .
C16 C 0.1329(15) -0.057(2) 0.2720(6) 0.0162(17) Uiso 1 1 d . . . . .
H16A H 0.2332 -0.0750 0.3187 0.019 Uiso 1 1 calc R U . . .
H16B H -0.0104 -0.1432 0.2525 0.019 Uiso 1 1 calc R U . . .
N11 N -0.0105(13) 0.0871(18) 0.2855(5) 0.0142(14) Uiso 1 1 d . . . . .
H11A H -0.1356 0.0795 0.3184 0.021 Uiso 1 1 calc R U . . .
H11B H 0.1219 0.1653 0.3036 0.021 Uiso 1 1 calc R U . . .
H11C H -0.1032 0.1023 0.2425 0.021 Uiso 1 1 calc R U . . .
O11 O 0.8804(11) 0.2861(16) 0.1621(4) 0.0242(14) Uiso 1 1 d . . . . .
O12 O 0.6101(11) 0.1137(15) 0.0769(4) 0.0214(13) Uiso 1 1 d . . . . .
H12A H 0.5236 0.1030 0.1127 0.026 Uiso 1 1 calc R U . . .
O13 O 1.2266(10) 0.3534(15) 0.0599(4) 0.0183(12) Uiso 1 1 d . . . . .
H13A H 1.3616 0.3411 0.0351 0.022 Uiso 1 1 calc R U . . .
O14 O 0.6710(11) 0.3728(15) -0.0222(4) 0.0197(13) Uiso 1 1 d . . . . .
H14 H 0.7455 0.4406 -0.0413 0.024 Uiso 1 1 calc R U . . .
O15 O 1.1626(11) 0.1497(16) -0.1088(4) 0.0245(14) Uiso 1 1 d . . . . .
H15 H 1.2773 0.1671 -0.1380 0.029 Uiso 1 1 calc R U . . .
O16 O 1.0480(10) 0.3870(15) -0.1168(4) 0.0205(13) Uiso 1 1 d . . . . .
O17 O 0.4837(11) -0.1572(16) 0.2020(4) 0.0220(13) Uiso 1 1 d . . . . .
O18 O 0.3526(11) 0.0666(16) 0.1853(4) 0.0269(14) Uiso 1 1 d . . . . .
C21 C 0.3601(14) 0.215(2) 0.6023(5) 0.0108(16) Uiso 1 1 d . . . . .
C22 C 0.5613(15) 0.253(2) 0.5468(5) 0.0116(16) Uiso 1 1 d . . . . .
H22 H 0.6831 0.3479 0.5680 0.014 Uiso 1 1 calc R U . . .
C23 C 0.3765(14) 0.272(2) 0.4745(5) 0.0120(16) Uiso 1 1 d . . . . .
H23 H 0.2808 0.3658 0.4845 0.014 Uiso 1 1 calc R U . . .
C24 C 0.5760(14) 0.288(2) 0.4159(6) 0.0103(16) Uiso 1 1 d . . . . .
C25 C 0.2081(15) 0.490(2) 0.2963(6) 0.0175(17) Uiso 1 1 d . . . . .
C26 C 0.4392(16) 0.428(2) 0.2503(6) 0.0204(18) Uiso 1 1 d . . . . .
H26A H 0.6120 0.4216 0.2836 0.024 Uiso 1 1 calc R U . . .
H26B H 0.3719 0.3264 0.2231 0.024 Uiso 1 1 calc R U . . .
N21 N 0.5049(13) 0.5268(19) 0.1981(5) 0.0206(15) Uiso 1 1 d . . . . .
H21A H 0.6401 0.4895 0.1715 0.031 Uiso 1 1 calc R U . . .
H21B H 0.3466 0.5318 0.1672 0.031 Uiso 1 1 calc R U . . .
H21C H 0.5687 0.6199 0.2232 0.031 Uiso 1 1 calc R U . . .
O21 O 0.3229(10) 0.0973(16) 0.6221(4) 0.0213(14) Uiso 1 1 d . . . . .
O22 O 0.2363(11) 0.3377(16) 0.6242(4) 0.0213(13) Uiso 1 1 d . . . . .
H22A H 0.1284 0.3212 0.6551 0.026 Uiso 1 1 calc R U . . .
O23 O 0.7354(10) 0.1312(15) 0.5325(4) 0.0209(13) Uiso 1 1 d . . . . .
H23A H 0.8554 0.1534 0.5055 0.025 Uiso 1 1 calc R U . . .
O24 O 0.1681(10) 0.1496(15) 0.4465(4) 0.0195(13) Uiso 1 1 d . . . . .
H24 H 0.2435 0.0693 0.4438 0.023 Uiso 1 1 calc R U . . .
O25 O 0.7732(11) 0.3998(15) 0.4400(4) 0.0188(13) Uiso 1 1 d . . . . .
H25 H 0.8508 0.4224 0.4046 0.023 Uiso 1 1 calc R U . . .
O26 O 0.5510(10) 0.2038(15) 0.3549(4) 0.0190(13) Uiso 1 1 d . . . . .
O27 O 0.1220(10) 0.4079(16) 0.3402(4) 0.0211(13) Uiso 1 1 d . . . . .
O28 O 0.1257(11) 0.6151(15) 0.2863(4) 0.0217(13) Uiso 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
C11 O11 1.231(19) . ?
C11 O12 1.255(18) . ?
C11 C12 1.508(8) . ?
C12 O13 1.435(19) . ?
C12 C13 1.536(9) . ?
C12 H12 0.9800 . ?
C13 O14 1.420(18) . ?
C13 C14 1.509(9) . ?
C13 H13 0.9800 . ?
C14 O16 1.224(17) . ?
C14 O15 1.292(19) . ?
C15 O18 1.218(16) . ?
C15 O17 1.277(19) . ?
C15 C16 1.479(9) . ?
C16 N11 1.50(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.170(18) . ?
C21 O22 1.31(2) . ?
C21 C22 1.516(8) . ?
C22 O23 1.416(17) . ?
C22 C23 1.538(9) . ?
C22 H22 0.9800 . ?
C23 O24 1.395(19) . ?
C23 C24 1.510(8) . ?
C23 H23 0.9800 . ?
C24 O26 1.220(19) . ?
C24 O25 1.29(2) . ?
C25 O28 1.243(18) . ?
C25 O27 1.249(12) . ?
C25 C26 1.523(15) . ?
C26 N21 1.440(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 124.5(7) . . ?
O11 C11 C12 122.7(12) . . ?
O12 C11 C12 112.8(12) . . ?
O13 C12 C11 111.0(12) . . ?
O13 C12 C13 110.8(10) . . ?
C11 C12 C13 110.2(5) . . ?
O13 C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
O14 C13 C14 107.0(10) . . ?
O14 C13 C12 110.1(12) . . ?
C14 C13 C12 107.1(5) . . ?
O14 C13 H13 110.8 . . ?
C14 C13 H13 110.8 . . ?
C12 C13 H13 110.8 . . ?
O16 C14 O15 126.8(7) . . ?
O16 C14 C13 122.8(13) . . ?
O15 C14 C13 110.4(11) . . ?
O18 C15 O17 123.3(8) . . ?
O18 C15 C16 121.2(13) . . ?
O17 C15 C16 115.3(11) . . ?
C15 C16 N11 108.8(11) . . ?
C15 C16 H16A 109.9 . . ?
N11 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
N11 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 126.2(7) . . ?
O21 C21 C22 126.6(13) . . ?
O22 C21 C22 107.2(12) . . ?
O23 C22 C21 108.2(10) . . ?
O23 C22 C23 110.9(11) . . ?
C21 C22 C23 108.1(5) . . ?
O23 C22 H22 109.9 . . ?
C21 C22 H22 109.9 . . ?
C23 C22 H22 109.9 . . ?
O24 C23 C24 108.8(13) . . ?
O24 C23 C22 113.5(10) . . ?
C24 C23 C22 107.8(5) . . ?
O24 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
C22 C23 H23 108.9 . . ?
O26 C24 O25 125.8(7) . . ?
O26 C24 C23 123.6(14) . . ?
O25 C24 C23 110.6(14) . . ?
O28 C25 O27 127.3(10) . . ?
O28 C25 C26 117.4(8) . . ?
O27 C25 C26 115.3(14) . . ?
N21 C26 C25 110.2(12) . . ?
N21 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N21 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -7.8(15) . . . . ?
O12 C11 C12 O13 170.0(9) . . . . ?
O11 C11 C12 C13 -131.0(13) . . . . ?
O12 C11 C12 C13 46.8(18) . . . . ?
O13 C12 C13 O14 -62.9(10) . . . . ?
C11 C12 C13 O14 60.3(16) . . . . ?
O13 C12 C13 C14 53.1(16) . . . . ?
C11 C12 C13 C14 176.3(15) . . . . ?
O14 C13 C14 O16 3.3(16) . . . . ?
C12 C13 C14 O16 -114.7(13) . . . . ?
O14 C13 C14 O15 -177.7(10) . . . . ?
C12 C13 C14 O15 64.3(16) . . . . ?
O18 C15 C16 N11 -7.1(17) . . . . ?
O17 C15 C16 N11 178.2(10) . . . . ?
O21 C21 C22 O23 -10.1(17) . . . . ?
O22 C21 C22 O23 169.7(9) . . . . ?
O21 C21 C22 C23 110.1(13) . . . . ?
O22 C21 C22 C23 -70.2(16) . . . . ?
O23 C22 C23 O24 66.8(10) . . . . ?
C21 C22 C23 O24 -51.6(17) . . . . ?
O23 C22 C23 C24 -53.7(18) . . . . ?
C21 C22 C23 C24 -172.1(15) . . . . ?
O24 C23 C24 O26 -0.3(15) . . . . ?
C22 C23 C24 O26 123.1(12) . . . . ?
O24 C23 C24 O25 -179.6(8) . . . . ?
C22 C23 C24 O25 -56.2(17) . . . . ?
O28 C25 C26 N21 -4.2(19) . . . . ?
O27 C25 C26 N21 175.6(11) . . . . ?

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
N11 H11A O21 0.89 2.23 2.960(11) 138.6 2_556
N11 H11A O26 0.89 2.01 2.716(10) 134.8 1_455
N11 H11B O26 0.89 2.10 2.832(12) 138.8 .
N11 H11B O27 0.89 2.16 2.864(19) 136.1 .
O12 H12A O18 0.82 1.68 2.499(6) 175.5 .
O13 H13A O14 0.82 1.91 2.704(6) 163.7 1_655
O14 H14 O13 0.82 1.92 2.668(16) 151.0 2_765
O15 H15 O17 0.82 1.70 2.504(7) 166.3 2_755
N21 H21B O11 0.89 2.95 3.427(16) 115.0 1_455
N21 H21B O16 0.89 2.20 3.061(7) 161.4 2_665
N21 H21A O16 0.89 2.19 2.825(8) 128.3 2_765
N21 H21C O17 0.89 2.15 2.82(2) 131.6 1_565
O22 H22A O28 0.82 1.75 2.489(8) 149.2 2_566
O23 H23A O24 0.82 1.91 2.706(6) 163.6 1_655
O24 H24 O23 0.82 1.92 2.663(17) 150.8 2_656
O25 H25 O27 0.82 1.82 2.580(7) 153.8 1_655

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.069

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta531GPa
_database_code_depnum_ccdc_archive 'CCDC 1451453'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.6691(3)
_cell_length_b                   8.8675(10)
_cell_length_c                   18.0795(11)
_cell_angle_alpha                99.614(7)
_cell_angle_beta                 96.706(5)
_cell_angle_gamma                94.481(7)
_cell_volume                     729.33(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       5310000
_cell_measurement_reflns_used    1139
_cell_measurement_theta_min      2.3053
_cell_measurement_theta_max      28.2277

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.195
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         5310000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            3942
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         28.228
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.289
_diffrn_measured_fraction_theta_full 0.342
_diffrn_reflns_Laue_measured_fraction_max 0.289
_diffrn_reflns_Laue_measured_fraction_full 0.342
_diffrn_reflns_point_group_measured_fraction_max 0.289
_diffrn_reflns_point_group_measured_fraction_full 0.342
_reflns_number_total             1044
_reflns_number_gt                678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+2.4209P] 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         1044
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1964
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8229(15) 0.209(2) 0.0991(6) 0.0124(16) Uiso 1 1 d . . . . .
C12 C 1.0127(14) 0.229(2) 0.0386(5) 0.0131(16) Uiso 1 1 d . . . . .
H12 H 1.1109 0.1356 0.0284 0.016 Uiso 1 1 calc R U . . .
C13 C 0.8218(15) 0.242(2) -0.0351(5) 0.0140(16) Uiso 1 1 d . . . . .
H13 H 0.6879 0.1487 -0.0529 0.017 Uiso 1 1 calc R U . . .
C14 C 1.0198(15) 0.266(2) -0.0934(5) 0.0132(16) Uiso 1 1 d . . . . .
C15 C 0.3359(15) -0.045(2) 0.2159(6) 0.0140(16) Uiso 1 1 d . . . . .
C16 C 0.1296(15) -0.056(2) 0.2731(5) 0.0145(16) Uiso 1 1 d . . . . .
H16A H -0.0142 -0.1433 0.2552 0.017 Uiso 1 1 calc R U . . .
H16B H 0.2346 -0.0704 0.3205 0.017 Uiso 1 1 calc R U . . .
N11 N -0.0156(12) 0.0873(17) 0.2852(5) 0.0111(13) Uiso 1 1 d . . . . .
H11A H -0.1378 0.0810 0.3191 0.017 Uiso 1 1 calc R U . . .
H11B H 0.1169 0.1671 0.3021 0.017 Uiso 1 1 calc R U . . .
H11C H -0.1132 0.0997 0.2417 0.017 Uiso 1 1 calc R U . . .
O11 O 0.8771(11) 0.2877(15) 0.1631(4) 0.0222(13) Uiso 1 1 d . . . . .
O12 O 0.6065(10) 0.1082(14) 0.0759(4) 0.0171(12) Uiso 1 1 d . . . . .
H12A H 0.5182 0.0963 0.1115 0.021 Uiso 1 1 calc R U . . .
O13 O 1.2264(10) 0.3522(14) 0.0600(4) 0.0164(12) Uiso 1 1 d . . . . .
H13A H 1.3599 0.3381 0.0347 0.020 Uiso 1 1 calc R U . . .
O14 O 0.6675(10) 0.3727(15) -0.0227(4) 0.0178(12) Uiso 1 1 d . . . . .
H14 H 0.7416 0.4411 -0.0418 0.021 Uiso 1 1 calc R U . . .
O15 O 1.1607(11) 0.1478(15) -0.1096(4) 0.0198(13) Uiso 1 1 d . . . . .
H15 H 1.2752 0.1655 -0.1389 0.024 Uiso 1 1 calc R U . . .
O16 O 1.0436(10) 0.3843(15) -0.1183(4) 0.0189(13) Uiso 1 1 d . . . . .
O17 O 0.4849(11) -0.1553(15) 0.2029(4) 0.0191(13) Uiso 1 1 d . . . . .
O18 O 0.3487(11) 0.0723(16) 0.1861(4) 0.0244(14) Uiso 1 1 d . . . . .
C21 C 0.3600(14) 0.217(2) 0.6033(5) 0.0100(16) Uiso 1 1 d . . . . .
C22 C 0.5589(15) 0.252(2) 0.5473(5) 0.0109(15) Uiso 1 1 d . . . . .
H22 H 0.6828 0.3473 0.5682 0.013 Uiso 1 1 calc R U . . .
C23 C 0.3751(14) 0.271(2) 0.4745(5) 0.0119(16) Uiso 1 1 d . . . . .
H23 H 0.2794 0.3654 0.4849 0.014 Uiso 1 1 calc R U . . .
C24 C 0.5741(15) 0.290(2) 0.4162(6) 0.0128(16) Uiso 1 1 d . . . . .
C25 C 0.2114(15) 0.491(2) 0.2955(6) 0.0137(16) Uiso 1 1 d . . . . .
C26 C 0.4419(15) 0.430(2) 0.2510(6) 0.0176(17) Uiso 1 1 d . . . . .
H26A H 0.6142 0.4218 0.2852 0.021 Uiso 1 1 calc R U . . .
H26B H 0.3743 0.3278 0.2227 0.021 Uiso 1 1 calc R U . . .
N21 N 0.5117(13) 0.5318(18) 0.1991(5) 0.0181(15) Uiso 1 1 d . . . . .
H21A H 0.6486 0.4951 0.1728 0.027 Uiso 1 1 calc R U . . .
H21B H 0.3537 0.5380 0.1675 0.027 Uiso 1 1 calc R U . . .
H21C H 0.5756 0.6249 0.2253 0.027 Uiso 1 1 calc R U . . .
O21 O 0.3231(10) 0.0951(15) 0.6221(4) 0.0187(13) Uiso 1 1 d . . . . .
O22 O 0.2384(11) 0.3411(15) 0.6262(4) 0.0189(13) Uiso 1 1 d . . . . .
H22A H 0.1304 0.3238 0.6572 0.023 Uiso 1 1 calc R U . . .
O23 O 0.7350(10) 0.1290(15) 0.5329(4) 0.0184(12) Uiso 1 1 d . . . . .
H23A H 0.8549 0.1516 0.5058 0.022 Uiso 1 1 calc R U . . .
O24 O 0.1641(10) 0.1502(14) 0.4464(4) 0.0180(12) Uiso 1 1 d . . . . .
H24 H 0.2377 0.0688 0.4435 0.022 Uiso 1 1 calc R U . . .
O25 O 0.7760(11) 0.4015(15) 0.4406(4) 0.0171(12) Uiso 1 1 d . . . . .
H25 H 0.8534 0.4238 0.4049 0.021 Uiso 1 1 calc R U . . .
O26 O 0.5524(10) 0.2065(15) 0.3553(4) 0.0159(12) Uiso 1 1 d . . . . .
O27 O 0.1242(10) 0.4108(16) 0.3412(4) 0.0187(13) Uiso 1 1 d . . . . .
O28 O 0.1294(10) 0.6178(14) 0.2865(4) 0.0172(12) Uiso 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
C11 O11 1.234(18) . ?
C11 O12 1.277(18) . ?
C11 C12 1.510(8) . ?
C12 O13 1.391(19) . ?
C12 C13 1.540(9) . ?
C12 H12 0.9800 . ?
C13 O14 1.413(17) . ?
C13 C14 1.510(8) . ?
C13 H13 0.9800 . ?
C14 O16 1.213(17) . ?
C14 O15 1.289(18) . ?
C15 O17 1.248(17) . ?
C15 O18 1.252(16) . ?
C15 C16 1.503(9) . ?
C16 N11 1.481(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.195(17) . ?
C21 O22 1.302(19) . ?
C21 C22 1.503(8) . ?
C22 O23 1.423(17) . ?
C22 C23 1.528(8) . ?
C22 H22 0.9800 . ?
C23 O24 1.383(19) . ?
C23 C24 1.505(8) . ?
C23 H23 0.9800 . ?
C24 O26 1.208(18) . ?
C24 O25 1.29(2) . ?
C25 O28 1.248(18) . ?
C25 O27 1.256(11) . ?
C25 C26 1.499(14) . ?
C26 N21 1.455(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 125.7(7) . . ?
O11 C11 C12 121.1(12) . . ?
O12 C11 C12 113.1(12) . . ?
O13 C12 C11 113.6(12) . . ?
O13 C12 C13 111.5(9) . . ?
C11 C12 C13 109.5(5) . . ?
O13 C12 H12 107.3 . . ?
C11 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
O14 C13 C14 107.6(10) . . ?
O14 C13 C12 109.5(11) . . ?
C14 C13 C12 107.8(5) . . ?
O14 C13 H13 110.6 . . ?
C14 C13 H13 110.6 . . ?
C12 C13 H13 110.6 . . ?
O16 C14 O15 126.4(7) . . ?
O16 C14 C13 122.5(13) . . ?
O15 C14 C13 111.1(11) . . ?
O17 C15 O18 125.3(7) . . ?
O17 C15 C16 116.5(11) . . ?
O18 C15 C16 118.3(12) . . ?
N11 C16 C15 109.5(10) . . ?
N11 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N11 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 127.2(7) . . ?
O21 C21 C22 124.2(13) . . ?
O22 C21 C22 108.7(12) . . ?
O23 C22 C21 109.4(10) . . ?
O23 C22 C23 110.5(11) . . ?
C21 C22 C23 108.6(5) . . ?
O23 C22 H22 109.4 . . ?
C21 C22 H22 109.4 . . ?
C23 C22 H22 109.4 . . ?
O24 C23 C24 109.9(13) . . ?
O24 C23 C22 113.7(10) . . ?
C24 C23 C22 108.3(5) . . ?
O24 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C22 C23 H23 108.3 . . ?
O26 C24 O25 124.7(7) . . ?
O26 C24 C23 123.5(15) . . ?
O25 C24 C23 111.8(13) . . ?
O28 C25 O27 125.4(9) . . ?
O28 C25 C26 118.0(8) . . ?
O27 C25 C26 116.5(12) . . ?
N21 C26 C25 109.8(11) . . ?
N21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -6.4(15) . . . . ?
O12 C11 C12 O13 172.0(9) . . . . ?
O11 C11 C12 C13 -131.7(12) . . . . ?
O12 C11 C12 C13 46.7(16) . . . . ?
O13 C12 C13 O14 -64.7(10) . . . . ?
C11 C12 C13 O14 61.8(15) . . . . ?
O13 C12 C13 C14 52.1(16) . . . . ?
C11 C12 C13 C14 178.6(15) . . . . ?
O14 C13 C14 O16 4.6(16) . . . . ?
C12 C13 C14 O16 -113.4(13) . . . . ?
O14 C13 C14 O15 -177.7(10) . . . . ?
C12 C13 C14 O15 64.3(16) . . . . ?
O17 C15 C16 N11 176.5(11) . . . . ?
O18 C15 C16 N11 -2.4(16) . . . . ?
O21 C21 C22 O23 -11.7(16) . . . . ?
O22 C21 C22 O23 168.8(9) . . . . ?
O21 C21 C22 C23 109.0(13) . . . . ?
O22 C21 C22 C23 -70.4(16) . . . . ?
O23 C22 C23 O24 68.0(10) . . . . ?
C21 C22 C23 O24 -52.0(16) . . . . ?
O23 C22 C23 C24 -54.5(17) . . . . ?
C21 C22 C23 C24 -174.5(16) . . . . ?
O24 C23 C24 O26 -2.3(14) . . . . ?
C22 C23 C24 O26 122.5(12) . . . . ?
O24 C23 C24 O25 -179.6(8) . . . . ?
C22 C23 C24 O25 -54.8(17) . . . . ?
O28 C25 C26 N21 -4.5(17) . . . . ?
O27 C25 C26 N21 178.1(11) . . . . ?

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
N11 H11A O21 0.89 2.21 2.931(10) 138.0 2_556
N11 H11A O26 0.89 2.00 2.697(10) 134.6 1_455
N11 H11B O26 0.89 2.12 2.844(11) 137.7 .
N11 H11B O27 0.89 2.16 2.875(18) 137.5 .
O12 H12A O18 0.82 1.68 2.495(6) 178.1 .
O13 H13A O14 0.82 1.90 2.695(6) 162.0 1_655
O14 H14 O13 0.82 1.91 2.662(15) 151.6 2_765
O15 H15 O17 0.82 1.70 2.502(6) 166.1 2_755
N21 H21B O11 0.89 3.00 3.459(15) 113.9 1_455
N21 H21B O16 0.89 2.17 3.032(7) 161.6 2_665
N21 H21A O16 0.89 2.15 2.799(7) 129.1 2_765
N21 H21C O17 0.89 2.12 2.777(19) 130.0 1_565
O22 H22A O28 0.82 1.73 2.472(8) 149.8 2_566
O23 H23A O24 0.82 1.90 2.695(6) 164.3 1_655
O24 H24 O23 0.82 1.88 2.635(16) 151.8 2_656
O25 H25 O27 0.82 1.80 2.567(6) 154.1 1_655

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gta591GPa
_database_code_depnum_ccdc_archive 'CCDC 1451454'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.6605(4)
_cell_length_b                   8.8364(14)
_cell_length_c                   18.0162(16)
_cell_angle_alpha                99.597(10)
_cell_angle_beta                 96.934(7)
_cell_angle_gamma                94.438(10)
_cell_volume                     722.60(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_pressure       5910000
_cell_measurement_reflns_used    1105
_cell_measurement_theta_min      2.3145
_cell_measurement_theta_max      28.3072

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         5910000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            3927
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.290
_diffrn_measured_fraction_theta_full 0.347
_diffrn_reflns_Laue_measured_fraction_max 0.290
_diffrn_reflns_Laue_measured_fraction_full 0.347
_diffrn_reflns_point_group_measured_fraction_max 0.290
_diffrn_reflns_point_group_measured_fraction_full 0.347
_reflns_number_total             1044
_reflns_number_gt                682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR2014 Version 14.10 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+2.1378P] 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         1044
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2025
_refine_ls_wR_factor_gt          0.1738
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.8217(16) 0.209(2) 0.0986(6) 0.0134(16) Uiso 1 1 d . . . . .
C12 C 1.0110(15) 0.227(2) 0.0382(5) 0.0135(17) Uiso 1 1 d . . . . .
H12 H 1.1093 0.1328 0.0285 0.016 Uiso 1 1 calc R U . . .
C13 C 0.8204(16) 0.240(2) -0.0356(5) 0.0141(16) Uiso 1 1 d . . . . .
H13 H 0.6857 0.1472 -0.0544 0.017 Uiso 1 1 calc R U . . .
C14 C 1.0183(15) 0.269(2) -0.0926(5) 0.0104(16) Uiso 1 1 d . . . . .
C15 C 0.3366(16) -0.046(2) 0.2163(6) 0.0135(16) Uiso 1 1 d . . . . .
C16 C 0.1307(15) -0.056(2) 0.2730(5) 0.0124(16) Uiso 1 1 d . . . . .
H16A H -0.0119 -0.1444 0.2550 0.015 Uiso 1 1 calc R U . . .
H16B H 0.2360 -0.0694 0.3209 0.015 Uiso 1 1 calc R U . . .
N11 N -0.0167(13) 0.0857(18) 0.2843(5) 0.0127(14) Uiso 1 1 d . . . . .
H11A H -0.1393 0.0792 0.3181 0.019 Uiso 1 1 calc R U . . .
H11B H 0.1146 0.1665 0.3012 0.019 Uiso 1 1 calc R U . . .
H11C H -0.1147 0.0971 0.2403 0.019 Uiso 1 1 calc R U . . .
O11 O 0.8750(11) 0.2889(15) 0.1633(4) 0.0203(13) Uiso 1 1 d . . . . .
O12 O 0.6050(11) 0.1089(15) 0.0760(4) 0.0191(13) Uiso 1 1 d . . . . .
H12A H 0.5176 0.0977 0.1119 0.023 Uiso 1 1 calc R U . . .
O13 O 1.2257(11) 0.3521(15) 0.0604(4) 0.0160(12) Uiso 1 1 d . . . . .
H13A H 1.3599 0.3384 0.0353 0.019 Uiso 1 1 calc R U . . .
O14 O 0.6680(11) 0.3748(15) -0.0222(4) 0.0171(12) Uiso 1 1 d . . . . .
H14 H 0.7428 0.4431 -0.0414 0.020 Uiso 1 1 calc R U . . .
O15 O 1.1604(11) 0.1493(15) -0.1091(4) 0.0178(13) Uiso 1 1 d . . . . .
H15 H 1.2750 0.1672 -0.1385 0.021 Uiso 1 1 calc R U . . .
O16 O 1.0432(11) 0.3854(15) -0.1175(4) 0.0183(13) Uiso 1 1 d . . . . .
O17 O 0.4840(11) -0.1570(15) 0.2025(4) 0.0176(12) Uiso 1 1 d . . . . .
O18 O 0.3459(11) 0.0724(16) 0.1852(4) 0.0233(14) Uiso 1 1 d . . . . .
C21 C 0.3609(14) 0.218(2) 0.6031(5) 0.0077(15) Uiso 1 1 d . . . . .
C22 C 0.5582(15) 0.249(2) 0.5470(5) 0.0111(16) Uiso 1 1 d . . . . .
H22 H 0.6822 0.3454 0.5682 0.013 Uiso 1 1 calc R U . . .
C23 C 0.3729(14) 0.273(2) 0.4744(5) 0.0094(15) Uiso 1 1 d . . . . .
H23 H 0.2777 0.3676 0.4849 0.011 Uiso 1 1 calc R U . . .
C24 C 0.5727(15) 0.288(2) 0.4156(6) 0.0081(15) Uiso 1 1 d . . . . .
C25 C 0.2119(15) 0.495(2) 0.2962(6) 0.0127(16) Uiso 1 1 d . . . . .
C26 C 0.4427(16) 0.429(2) 0.2501(6) 0.0169(17) Uiso 1 1 d . . . . .
H26A H 0.6156 0.4187 0.2841 0.020 Uiso 1 1 calc R U . . .
H26B H 0.3701 0.3271 0.2217 0.020 Uiso 1 1 calc R U . . .
N21 N 0.5133(13) 0.5307(17) 0.1985(5) 0.0159(14) Uiso 1 1 d . . . . .
H21A H 0.6477 0.4927 0.1716 0.024 Uiso 1 1 calc R U . . .
H21B H 0.3544 0.5388 0.1673 0.024 Uiso 1 1 calc R U . . .
H21C H 0.5813 0.6235 0.2250 0.024 Uiso 1 1 calc R U . . .
O21 O 0.3220(11) 0.0946(15) 0.6218(4) 0.0174(13) Uiso 1 1 d . . . . .
O22 O 0.2367(11) 0.3388(15) 0.6261(4) 0.0204(13) Uiso 1 1 d . . . . .
H22A H 0.1298 0.3199 0.6570 0.024 Uiso 1 1 calc R U . . .
O23 O 0.7366(11) 0.1302(15) 0.5334(4) 0.0178(12) Uiso 1 1 d . . . . .
H23A H 0.8560 0.1537 0.5063 0.021 Uiso 1 1 calc R U . . .
O24 O 0.1634(11) 0.1495(15) 0.4457(4) 0.0168(12) Uiso 1 1 d . . . . .
H24 H 0.2395 0.0685 0.4430 0.020 Uiso 1 1 calc R U . . .
O25 O 0.7755(11) 0.4030(15) 0.4408(4) 0.0162(12) Uiso 1 1 d . . . . .
H25 H 0.8532 0.4258 0.4051 0.019 Uiso 1 1 calc R U . . .
O26 O 0.5522(10) 0.2060(15) 0.3547(4) 0.0156(12) Uiso 1 1 d . . . . .
O27 O 0.1231(10) 0.4108(16) 0.3407(4) 0.0174(13) Uiso 1 1 d . . . . .
O28 O 0.1296(11) 0.6185(15) 0.2862(4) 0.0172(12) Uiso 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
C11 O11 1.245(18) . ?
C11 O12 1.269(18) . ?
C11 C12 1.501(8) . ?
C12 O13 1.403(19) . ?
C12 C13 1.535(9) . ?
C12 H12 0.9800 . ?
C13 O14 1.434(17) . ?
C13 C14 1.500(8) . ?
C13 H13 0.9800 . ?
C14 O16 1.193(17) . ?
C14 O15 1.302(19) . ?
C15 O17 1.252(18) . ?
C15 O18 1.264(16) . ?
C15 C16 1.493(9) . ?
C16 N11 1.470(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14 0.8200 . ?
O15 H15 0.8200 . ?
C21 O21 1.203(17) . ?
C21 O22 1.284(19) . ?
C21 C22 1.491(8) . ?
C22 O23 1.400(17) . ?
C22 C23 1.531(8) . ?
C22 H22 0.9800 . ?
C23 O24 1.390(19) . ?
C23 C24 1.508(8) . ?
C23 H23 0.9800 . ?
C24 O26 1.202(18) . ?
C24 O25 1.31(2) . ?
C25 O28 1.220(18) . ?
C25 O27 1.264(12) . ?
C25 C26 1.529(14) . ?
C26 N21 1.447(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
O22 H22A 0.8200 . ?
O23 H23A 0.8200 . ?
O24 H24 0.8200 . ?
O25 H25 0.8200 . ?

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
O11 C11 O12 124.9(7) . . ?
O11 C11 C12 121.7(12) . . ?
O12 C11 C12 113.3(12) . . ?
O13 C12 C11 112.8(12) . . ?
O13 C12 C13 111.3(9) . . ?
C11 C12 C13 109.4(5) . . ?
O13 C12 H12 107.7 . . ?
C11 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
O14 C13 C14 106.1(10) . . ?
O14 C13 C12 108.8(11) . . ?
C14 C13 C12 107.7(5) . . ?
O14 C13 H13 111.4 . . ?
C14 C13 H13 111.4 . . ?
C12 C13 H13 111.4 . . ?
O16 C14 O15 125.8(7) . . ?
O16 C14 C13 124.5(13) . . ?
O15 C14 C13 109.7(11) . . ?
O17 C15 O18 125.1(7) . . ?
O17 C15 C16 116.8(11) . . ?
O18 C15 C16 118.1(12) . . ?
N11 C16 C15 109.7(10) . . ?
N11 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N11 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 N11 H11A 109.5 . . ?
C16 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C16 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C11 O12 H12A 109.5 . . ?
C12 O13 H13A 109.5 . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
O21 C21 O22 125.9(7) . . ?
O21 C21 C22 123.4(13) . . ?
O22 C21 C22 110.7(12) . . ?
O23 C22 C21 110.8(10) . . ?
O23 C22 C23 112.3(11) . . ?
C21 C22 C23 108.5(5) . . ?
O23 C22 H22 108.4 . . ?
C21 C22 H22 108.4 . . ?
C23 C22 H22 108.4 . . ?
O24 C23 C24 108.7(12) . . ?
O24 C23 C22 112.3(10) . . ?
C24 C23 C22 107.8(5) . . ?
O24 C23 H23 109.3 . . ?
C24 C23 H23 109.3 . . ?
C22 C23 H23 109.3 . . ?
O26 C24 O25 124.6(7) . . ?
O26 C24 C23 124.8(14) . . ?
O25 C24 C23 110.6(13) . . ?
O28 C25 O27 126.8(9) . . ?
O28 C25 C26 118.6(8) . . ?
O27 C25 C26 114.6(13) . . ?
N21 C26 C25 109.1(11) . . ?
N21 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N21 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 N21 H21A 109.5 . . ?
C26 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
C26 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C21 O22 H22A 109.5 . . ?
C22 O23 H23A 109.5 . . ?
C23 O24 H24 109.5 . . ?
C24 O25 H25 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O13 -6.8(15) . . . . ?
O12 C11 C12 O13 171.6(9) . . . . ?
O11 C11 C12 C13 -131.2(13) . . . . ?
O12 C11 C12 C13 47.2(16) . . . . ?
O13 C12 C13 O14 -63.7(10) . . . . ?
C11 C12 C13 O14 61.6(15) . . . . ?
O13 C12 C13 C14 50.8(16) . . . . ?
C11 C12 C13 C14 176.1(15) . . . . ?
O14 C13 C14 O16 2.7(16) . . . . ?
C12 C13 C14 O16 -113.7(13) . . . . ?
O14 C13 C14 O15 -178.6(10) . . . . ?
C12 C13 C14 O15 65.1(16) . . . . ?
O17 C15 C16 N11 178.1(11) . . . . ?
O18 C15 C16 N11 -3.0(16) . . . . ?
O21 C21 C22 O23 -13.6(16) . . . . ?
O22 C21 C22 O23 168.1(10) . . . . ?
O21 C21 C22 C23 110.1(13) . . . . ?
O22 C21 C22 C23 -68.2(16) . . . . ?
O23 C22 C23 O24 68.1(10) . . . . ?
C21 C22 C23 O24 -54.7(16) . . . . ?
O23 C22 C23 C24 -51.7(18) . . . . ?
C21 C22 C23 C24 -174.5(16) . . . . ?
O24 C23 C24 O26 -0.6(14) . . . . ?
C22 C23 C24 O26 121.4(12) . . . . ?
O24 C23 C24 O25 -179.5(8) . . . . ?
C22 C23 C24 O25 -57.4(16) . . . . ?
O28 C25 C26 N21 -2.3(17) . . . . ?
O27 C25 C26 N21 176.8(11) . . . . ?

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
N11 H11A O21 0.89 2.20 2.924(10) 138.6 2_556
N11 H11A O26 0.89 2.00 2.696(10) 134.5 1_455
N11 H11B O26 0.89 2.12 2.841(12) 137.0 .
N11 H11B O27 0.89 2.15 2.879(18) 138.3 .
O12 H12A O18 0.82 1.66 2.481(6) 178.7 .
O13 H13A O14 0.82 1.91 2.698(6) 161.9 1_655
O14 H14 O13 0.82 1.90 2.645(15) 151.5 2_765
O15 H15 O17 0.82 1.70 2.504(6) 166.0 2_755
N21 H21B O11 0.89 3.00 3.454(15) 113.3 1_455
N21 H21B O16 0.89 2.16 3.025(7) 163.1 2_665
N21 H21A O16 0.89 2.15 2.793(7) 128.4 2_765
N21 H21C O17 0.89 2.12 2.763(19) 128.6 1_565
O22 H22A O28 0.82 1.74 2.471(8) 148.0 2_566
O23 H23A O24 0.82 1.90 2.698(6) 163.2 1_655
O24 H24 O23 0.82 1.88 2.629(16) 150.9 2_656
O25 H25 O27 0.82 1.81 2.570(6) 153.8 1_655

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.068

