# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_GAG
_database_code_depnum_ccdc_archive 'CCDC 2129519'
loop_
_audit_author_name
_audit_author_address
'Fabio Furlan Ferreira'
;Federal University of ABC
Brazil
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;

_diffrn_measurement_device_type  'Stoe STADI-P diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_crystal_recrystallization_method acetone
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100
_cell_measurement_temperature    298(2)
_cell_measurement_pressure       100
_diffrn_radiation_monochromator  none
_exptl_absorpt_correction_T_min  ?
_exptl_special_details           ?
_atom_sites_solution_hydrogens   geom

##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################

_refine_special_details          
;
A Rietveld refinement was performed with the TOPAS software program using the
fundamental parameters approach as transmission profile (convolution of
appropriate source emission profiles with axial instrument contributions as
well as crystallite microstructure effects). In order to describe small peak
half width and shape anisotropy effects, the approach of Cheary and Coelho was
 implemented into the TOPAS program and the according parameters
were allowed to refine with soft restraints on bond distances and angles.
;

_computing_molecular_graphics    'Mercury 4.3.1'
_computing_publication_material  'Mercury 4.3.1'
_audit_creation_method           'TOPAS-Academic 6 + PLATON'
_computing_data_reduction        'TOPAS-Academic v.6'
_computing_cell_refinement       'TOPAS-Academic v.6'
_computing_data_collection       WinXPOW
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    'ab initio algorithm (DASH)'
_computing_structure_refinement  'TOPAS-Academic 6'
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_mean         0.0001
_refine_ls_shift/su_max          0.0001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_constraints    0
_refine_ls_number_restraints     43
_refine_ls_goodness_of_fit_all   1.395
_pd_spec_mounting                'acetate foil'
_pd_spec_mount_mode              transmission
_pd_meas_scan_method             step
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_2theta_range_min        6.000
_pd_proc_2theta_range_max        87.885
_pd_proc_2theta_range_inc        0.015
_pd_proc_ls_prof_wR_expected     0.01599
_pd_proc_ls_prof_R_factor        0.01639
_pd_proc_ls_prof_wR_factor       0.02303
_refine_ls_R_I_factor            0.00813
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_weighting_scheme      sigma



# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   none



#####################
# 4. SAMPLE DETAILS #
#####################

_pd_char_colour                  white
_pd_char_particle_morphology     ?

_chemical_name_systematic        Gly-Ala-Gly
_chemical_name_common            GAG
_chemical_formula_moiety         'C7 H13 N3 O4'
_chemical_formula_sum            'C7 H13 N3 O4'
_chemical_compound_source        'Drexel University'

_chemical_formula_weight         203.20

_exptl_crystal_F_000             432
_exptl_crystal_density_diffrn    1.42366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            Orthorhombic

_exptl_absorpt_coefficient_mu    1.00175
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;

_pd_meas_number_of_points        5460
_pd_proc_number_of_points        5460

_reflns_number_total             470
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        9.84293
_reflns_d_resolution_low         1.10528
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ?



###################
# 5. CRYSTAL DATA #
###################

# PLATON
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '
_chemical_name_mineral           ??
_cell_length_a                   12.4827(2)
_cell_length_b                   16.0047(3)
_cell_length_c                   4.74526(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     948.02(3)
_cell_formula_units_Z            4

# PLATON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
C1 C 4 0.5597(7) 0.4801(5) 0.4218(14) 1 2.82(5) 0.03577
N2 N 4 0.5773(4) 0.4194(3) 0.2458(12) 1 2.82(5) 0.03577
C3 C 4 0.5438(5) 0.5671(4) 0.3011(15) 1 2.82(5) 0.03577
O4 O 4 0.5577(4) 0.4687(3) 0.6778(8) 1 2.82(5) 0.03577
C5 C 4 0.5950(5) 0.3347(4) 0.3419(14) 1 2.82(5) 0.03577
N6 N 4 0.4552(5) 0.6113(3) 0.4325(10) 1 2.82(5) 0.03577
C7 C 4 0.6483(4) 0.6184(4) 0.3232(12) 1 2.82(5) 0.03577
C8 C 4 0.5058(6) 0.2982(5) 0.5207(17) 1 2.82(5) 0.03577
C9 C 4 0.3558(6) 0.5971(5) 0.3676(15) 1 2.82(5) 0.03577
O10 O 4 0.5293(4) 0.2448(3) 0.6931(11) 1 2.82(5) 0.03577
O11 O 4 0.4139(4) 0.3193(3) 0.4637(10) 1 2.82(5) 0.03577
O12 O 4 0.3274(3) 0.5460(4) 0.1921(8) 1 2.82(5) 0.03577
C13 C 4 0.2751(4) 0.6434(5) 0.5479(14) 1 2.82(5) 0.03577
N14 N 4 0.1659(3) 0.6180(3) 0.4747(9) 1 2.82(5) 0.03577
H1 H 4 0.2806(4) 0.7017(5) 0.5019(14) 1 3.39(6) 0.04293
H2 H 4 0.2905(4) 0.6356(5) 0.7443(14) 1 3.39(6) 0.04293
H3 H 4 0.7031(4) 0.5912(4) 0.2148(12) 1 3.39(6) 0.04293
H4 H 4 0.6341(4) 0.6725(4) 0.2444(12) 1 3.39(6) 0.04293
H5 H 4 0.6722(4) 0.6246(4) 0.5144(12) 1 3.39(6) 0.04293
H6 H 4 0.1603(3) 0.5653(3) 0.5168(9) 1 3.39(6) 0.04293
H7 H 4 0.1211(3) 0.6467(3) 0.5763(9) 1 3.39(6) 0.04293
H8 H 4 0.5773(4) 0.4293(3) 0.0656(12) 1 3.39(6) 0.04293
H10 H 4 0.6592(5) 0.3346(4) 0.4538(14) 1 3.39(6) 0.04293
H11 H 4 0.6051(5) 0.2995(4) 0.1802(14) 1 3.39(6) 0.04293
H12 H 4 0.5247(5) 0.5597(4) 0.1068(15) 1 3.39(6) 0.04293
H13 H 4 0.4695(5) 0.6483(3) 0.5619(10) 1 3.39(6) 0.04293
H14 H 4 0.1513(3) 0.6252(3) 0.2971(9) 1 3.39(6) 0.04293


#######################
# 6. BONDS AND ANGLES #
#######################

# PLATON
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.300(9) . 1_555 n
C1 C3 1.52(1) . 1_555 n
C1 O4 1.229(8) . 1_555 n
N2 C5 1.447(8) . 1_555 n
N2 H8 0.870(8) . 1_555 n
C3 N6 1.453(9) . 1_555 n
C3 C7 1.545(8) . 1_555 n
C3 H12 0.96(1) . 1_555 n
C5 C8 1.52(1) . 1_555 n
C5 H10 0.961(9) . 1_555 n
C5 H11 0.960(9) . 1_555 n
N6 C9 1.30(1) . 1_555 n
N6 H13 0.872(7) . 1_555 n
C7 H3 0.960(8) . 1_555 n
C7 H4 0.960(9) . 1_555 n
C7 H5 0.960(8) . 1_555 n
C8 O10 1.219(9) . 1_555 n
C8 O11 1.226(9) . 1_555 n
C9 O12 1.220(9) . 1_555 n
C9 C13 1.52(1) . 1_555 n
C13 N14 1.464(7) . 1_555 n
C13 H1 0.96(1) . 1_555 n
C13 H2 0.960(9) . 1_555 n
N14 H6 0.870(7) . 1_555 n
N14 H7 0.870(6) . 1_555 n
N14 H14 0.870(6) . 1_555 n

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C3 117.7(6) 1_555 . 1_555 n
N2 C1 O4 121.9(7) 1_555 . 1_555 n
C3 C1 O4 120.4(7) 1_555 . 1_555 n
C1 N2 C5 121.6(6) 1_555 . 1_555 n
C1 N2 H8 119.7(7) 1_555 . 1_555 n
C5 N2 H8 118.7(6) 1_555 . 1_555 n
C1 C3 N6 112.6(6) 1_555 . 1_555 n
C1 C3 C7 110.6(5) 1_555 . 1_555 n
C1 C3 H12 106.4(7) 1_555 . 1_555 n
N6 C3 C7 110.8(5) 1_555 . 1_555 n
N6 C3 H12 106.5(7) 1_555 . 1_555 n
C7 C3 H12 109.9(7) 1_555 . 1_555 n
N2 C5 C8 115.1(6) 1_555 . 1_555 n
N2 C5 H10 107.6(7) 1_555 . 1_555 n
N2 C5 H11 108.5(7) 1_555 . 1_555 n
C8 C5 H10 107.6(7) 1_555 . 1_555 n
C8 C5 H11 108.5(7) 1_555 . 1_555 n
H10 C5 H11 109.3(8) 1_555 . 1_555 n
C3 N6 C9 122.7(6) 1_555 . 1_555 n
C3 N6 H13 118.5(6) 1_555 . 1_555 n
C9 N6 H13 118.8(7) 1_555 . 1_555 n
C3 C7 H3 108.9(6) 1_555 . 1_555 n
C3 C7 H4 107.3(6) 1_555 . 1_555 n
C3 C7 H5 112.4(6) 1_555 . 1_555 n
H3 C7 H4 109.4(7) 1_555 . 1_555 n
H3 C7 H5 109.4(7) 1_555 . 1_555 n
H4 C7 H5 109.4(7) 1_555 . 1_555 n
C5 C8 O10 118.0(7) 1_555 . 1_555 n
C5 C8 O11 117.2(7) 1_555 . 1_555 n
O10 C8 O11 124.5(7) 1_555 . 1_555 n
N6 C9 O12 123.8(7) 1_555 . 1_555 n
N6 C9 C13 114.6(6) 1_555 . 1_555 n
O12 C9 C13 121.3(6) 1_555 . 1_555 n
C9 C13 N14 110.4(5) 1_555 . 1_555 n
C9 C13 H1 107.4(7) 1_555 . 1_555 n
C9 C13 H2 110.6(7) 1_555 . 1_555 n
N14 C13 H1 106.4(7) 1_555 . 1_555 n
N14 C13 H2 112.4(7) 1_555 . 1_555 n
H1 C13 H2 109.4(8) 1_555 . 1_555 n
C13 N14 H6 106.8(5) 1_555 . 1_555 n
C13 N14 H7 108.7(5) 1_555 . 1_555 n
C13 N14 H14 112.8(5) 1_555 . 1_555 n
H6 N14 H7 109.5(6) 1_555 . 1_555 n
H6 N14 H14 109.5(6) 1_555 . 1_555 n
H7 N14 H14 109.4(6) 1_555 . 1_555 n

####################################################################### 
# 
# 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_GDG
_database_code_depnum_ccdc_archive 'CCDC 2129521'
loop_
_audit_author_name
_audit_author_address
'Fabio Furlan Ferreira'
;Federal University of ABC
Brazil
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;

_diffrn_measurement_device_type  'Stoe STADI-P diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_crystal_recrystallization_method acetone
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100
_cell_measurement_temperature    298(2)
_cell_measurement_pressure       100
_diffrn_radiation_monochromator  none
_exptl_absorpt_correction_T_min  ?
_exptl_special_details           ?
_atom_sites_solution_hydrogens   geom

##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################

_refine_special_details          
;
A Rietveld refinement was performed with the TOPAS software program using the
fundamental parameters approach as transmission profile (convolution of
appropriate source emission profiles with axial instrument contributions as
well as crystallite microstructure effects). In order to describe small peak
half width and shape anisotropy effects, the approach of Cheary and Coelho was
 implemented into the TOPAS program and the according parameters
were allowed to refine with soft restraints on bond distances and angles.
;

_computing_molecular_graphics    'Mercury 4.2.0'
_computing_publication_material  'Mercury 4.2.0'
_audit_creation_method           'TOPAS-Academic 6 + PLATON'
_computing_data_reduction        'TOPAS-Academic v.6'
_computing_cell_refinement       'TOPAS-Academic v.6'
_computing_data_collection       WinXPOW
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    'ab initio algorithm (DASH)'
_computing_structure_refinement  'TOPAS-Academic 6'
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_mean         0.0001
_refine_ls_shift/su_max          0.0001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_constraints    0
_refine_ls_number_restraints     43
_refine_ls_goodness_of_fit_all   1.343
_pd_spec_mounting                'acetate foil'
_pd_spec_mount_mode              transmission
_pd_meas_scan_method             step
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_2theta_range_min        6.000
_pd_proc_2theta_range_max        87.885
_pd_proc_2theta_range_inc        0.015
_pd_proc_ls_prof_wR_expected     0.01633
_pd_proc_ls_prof_R_factor        0.01626
_pd_proc_ls_prof_wR_factor       0.02193
_refine_ls_R_I_factor            0.01072
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_weighting_scheme      sigma



# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   none



#####################
# 4. SAMPLE DETAILS #
#####################

_pd_char_colour                  white
_pd_char_particle_morphology     ?

_chemical_name_systematic        Gly-asp-Gly
_chemical_name_common            GDG
_chemical_formula_moiety         'C8 H13 N3 O6'
_chemical_formula_sum            'C8 H13 N3 O6'
_chemical_compound_source        'Drexel University'

_chemical_formula_weight         247.205

_exptl_crystal_F_000             520
_exptl_crystal_density_diffrn    1.56186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            Orthorhombic

_exptl_absorpt_coefficient_mu    1.16955
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;

_pd_meas_number_of_points        5460
_pd_proc_number_of_points        5460

_reflns_number_total             524
_reflns_limit_h_min              0
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        10.30783
_reflns_d_resolution_low         1.10538
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ?



###################
# 5. CRYSTAL DATA #
###################

# PLATON
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '
_chemical_name_mineral           ??
_cell_length_a                   17.1256(2)
_cell_length_b                   12.9078(2)
_cell_length_c                   4.75585(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1051.30(3)
_cell_formula_units_Z            4

# PLATON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
C1 C 4 0.3676(5) 0.2532(5) 0.0594(18) 1 1.90(7) 0.02400
C2 C 4 0.2995(4) 0.3070(6) -0.083(2) 1 1.90(7) 0.02400
C3 C 4 0.4376(4) 0.3295(5) 0.0831(15) 1 1.90(7) 0.02400
N4 N 4 0.3910(4) 0.1624(4) -0.1012(11) 1 1.90(7) 0.02400
N5 N 4 0.2520(4) 0.3579(5) 0.0796(17) 1 1.90(7) 0.02400
O6 O 4 0.2959(3) 0.3148(4) -0.3411(10) 1 1.90(7) 0.02400
C7 C 4 0.5070(4) 0.2864(6) 0.2372(17) 1 1.90(7) 0.02400
C8 C 4 0.3560(5) 0.0735(6) -0.0739(17) 1 1.90(7) 0.02400
C9 C 4 0.1873(4) 0.4174(6) -0.0292(19) 1 1.90(7) 0.02400
O10 O 4 0.4919(3) 0.2150(3) 0.4221(9) 1 1.90(7) 0.02400
O11 O 4 0.5735(3) 0.3169(3) 0.1991(10) 1 1.90(7) 0.02400
C12 C 4 0.3874(4) -0.0116(5) -0.2632(15) 1 1.90(7) 0.02400
O13 O 4 0.3075(3) 0.0552(3) 0.1078(12) 1 1.90(7) 0.02400
C14 C 4 0.1136(5) 0.4054(6) 0.145(2) 1 1.90(7) 0.02400
N15 N 4 0.3469(3) -0.1092(3) -0.2068(11) 1 1.90(7) 0.02400
O16 O 4 0.1135(3) 0.3401(4) 0.3313(11) 1 1.90(7) 0.02400
O17 O 4 0.0582(3) 0.4620(3) 0.0961(9) 1 1.90(7) 0.02400
H1 H 4 0.3525(5) 0.2326(5) 0.2402(18) 1 2.27(9) 0.02880
H2 H 4 0.1760(4) 0.3960(6) -0.2143(19) 1 2.27(9) 0.02880
H3 H 4 0.2009(4) 0.4899(6) -0.0254(19) 1 2.27(9) 0.02880
H4 H 4 0.4291(4) 0.1701(4) -0.2291(11) 1 2.27(9) 0.02880
H5 H 4 0.5364(3) 0.1856(3) 0.5335(9) 1 2.27(9) 0.02880
H6 H 4 0.2601(4) 0.3566(5) 0.2616(17) 1 2.27(9) 0.02880
H7 H 4 0.2969(3) -0.1000(3) -0.2391(11) 1 2.27(9) 0.02880
H8 H 4 0.3643(3) -0.1579(3) -0.3134(11) 1 2.27(9) 0.02880
H9 H 4 0.4428(4) -0.0232(5) -0.2245(15) 1 2.27(9) 0.02880
H10 H 4 0.3813(4) 0.0063(5) -0.4552(15) 1 2.27(9) 0.02880
H11 H 4 0.4195(4) 0.3918(5) 0.1791(15) 1 2.27(9) 0.02880
H12 H 4 0.4539(4) 0.3501(5) -0.1048(15) 1 2.27(9) 0.02880
H13 H 4 0.3526(3) -0.1267(3) -0.0300(11) 1 2.27(9) 0.02880


#######################
# 6. BONDS AND ANGLES #
#######################

# PLATON
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.52(1) . 1_555 n
C1 C3 1.56(1) . 1_555 n
C1 N4 1.455(9) . 1_555 n
C1 H1 0.94(1) . 1_555 n
C2 N5 1.30(1) . 1_555 n
C2 O6 1.23(1) . 1_555 n
C3 C7 1.50(1) . 1_555 n
C3 H11 0.975(9) . 1_555 n
C3 H12 0.97(1) . 1_555 n
N4 C8 1.30(1) . 1_555 n
N4 H4 0.898(9) . 1_555 n
N5 C9 1.44(1) . 1_555 n
N5 H6 0.88(1) . 1_555 n
C7 O10 1.300(9) . 1_555 n
C7 O11 1.219(9) . 1_555 n
C8 C12 1.52(1) . 1_555 n
C8 O13 1.22(1) . 1_555 n
C9 C14 1.52(1) . 1_555 n
C9 H2 0.94(1) . 1_555 n
C9 H3 0.96(1) . 1_555 n
O10 H5 1.003(7) . 1_555 n
C12 N15 1.463(8) . 1_555 n
C12 H9 0.98(1) . 1_555 n
C12 H10 0.95(1) . 1_555 n
C14 O16 1.22(1) . 1_555 n
C14 O17 1.22(1) . 1_555 n
N15 H7 0.878(7) . 1_555 n
N15 H8 0.861(6) . 1_555 n
N15 H13 0.876(7) . 1_555 n

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 109.6(6) 1_555 . 1_555 n
C2 C1 N4 110.2(6) 1_555 . 1_555 n
C2 C1 H1 109.1(9) 1_555 . 1_555 n
C3 C1 N4 109.6(6) 1_555 . 1_555 n
C3 C1 H1 109.0(8) 1_555 . 1_555 n
N4 C1 H1 109.2(8) 1_555 . 1_555 n
C1 C2 N5 116.5(7) 1_555 . 1_555 n
C1 C2 O6 121.3(7) 1_555 . 1_555 n
N5 C2 O6 121.3(7) 1_555 . 1_555 n
C1 C3 C7 114.2(6) 1_555 . 1_555 n
C1 C3 H11 108.1(7) 1_555 . 1_555 n
C1 C3 H12 109.1(7) 1_555 . 1_555 n
C7 C3 H11 109.2(7) 1_555 . 1_555 n
C7 C3 H12 108.8(7) 1_555 . 1_555 n
H11 C3 H12 107.2(9) 1_555 . 1_555 n
C1 N4 C8 122.1(6) 1_555 . 1_555 n
C1 N4 H4 117.8(7) 1_555 . 1_555 n
C8 N4 H4 120.0(7) 1_555 . 1_555 n
C2 N5 C9 122.4(7) 1_555 . 1_555 n
C2 N5 H6 118.6(9) 1_555 . 1_555 n
C9 N5 H6 119.0(9) 1_555 . 1_555 n
C3 C7 O10 115.8(6) 1_555 . 1_555 n
C3 C7 O11 123.2(7) 1_555 . 1_555 n
O10 C7 O11 121.0(7) 1_555 . 1_555 n
N4 C8 C12 114.6(7) 1_555 . 1_555 n
N4 C8 O13 123.7(7) 1_555 . 1_555 n
C12 C8 O13 121.3(7) 1_555 . 1_555 n
N5 C9 C14 112.8(7) 1_555 . 1_555 n
N5 C9 H2 109.7(9) 1_555 . 1_555 n
N5 C9 H3 108.9(8) 1_555 . 1_555 n
C14 C9 H2 108.0(9) 1_555 . 1_555 n
C14 C9 H3 106.8(8) 1_555 . 1_555 n
H2 C9 H3 111(1) 1_555 . 1_555 n
C7 O10 H5 118.3(6) 1_555 . 1_555 n
C8 C12 N15 110.3(6) 1_555 . 1_555 n
C8 C12 H9 110.0(7) 1_555 . 1_555 n
C8 C12 H10 110.8(8) 1_555 . 1_555 n
N15 C12 H9 107.1(7) 1_555 . 1_555 n
N15 C12 H10 109.5(7) 1_555 . 1_555 n
H9 C12 H10 109.0(9) 1_555 . 1_555 n
C9 C14 O16 117.8(7) 1_555 . 1_555 n
C9 C14 O17 118.8(7) 1_555 . 1_555 n
O16 C14 O17 123.4(8) 1_555 . 1_555 n
C12 N15 H7 108.3(6) 1_555 . 1_555 n
C12 N15 H8 110.9(6) 1_555 . 1_555 n
C12 N15 H13 110.2(6) 1_555 . 1_555 n
H7 N15 H8 109.5(7) 1_555 . 1_555 n
H7 N15 H13 108.1(7) 1_555 . 1_555 n
H8 N15 H13 109.8(7) 1_555 . 1_555 n

####################################################################### 
# 
# 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_GHG
_database_code_depnum_ccdc_archive 'CCDC 2129522'
loop_
_audit_author_name
_audit_author_address
'Fabio Furlan Ferreira'
;Federal University of ABC
Brazil
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;

_diffrn_measurement_device_type  'Stoe STADI-P diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_crystal_recrystallization_method acetone
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100
_cell_measurement_temperature    298(2)
_cell_measurement_pressure       100
_diffrn_radiation_monochromator  none
_exptl_absorpt_correction_T_min  ?
_exptl_special_details           ?
_atom_sites_solution_hydrogens   geom

##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################

_refine_special_details          
;
A Rietveld refinement was performed with the TOPAS software program using the
fundamental parameters approach as transmission profile (convolution of
appropriate source emission profiles with axial instrument contributions as
well as crystallite microstructure effects). In order to describe small peak
half width and shape anisotropy effects, the approach of Cheary and Coelho was
 implemented into the TOPAS program and the according parameters
were allowed to refine with soft restraints on bond distances and angles.
;

_computing_molecular_graphics    'Mercury 2021.1.0'
_computing_publication_material  'Mercury 2021.1.0'
_audit_creation_method           'TOPAS-Academic 7 + PLATON'
_computing_data_reduction        'TOPAS-Academic v.7'
_computing_cell_refinement       'TOPAS-Academic v.7'
_computing_data_collection       WinXPOW
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    'ab initio algorithm (DASH)'
_computing_structure_refinement  'TOPAS-Academic 7'
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_mean         0.0001
_refine_ls_shift/su_max          0.0001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_constraints    0
_refine_ls_number_restraints     47
_refine_ls_goodness_of_fit_all   2.376
_pd_spec_mounting                'acetate foil'
_pd_spec_mount_mode              transmission
_pd_meas_scan_method             step
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_2theta_range_min        6.000
_pd_proc_2theta_range_max        91.035
_pd_proc_2theta_range_inc        0.015
_pd_proc_ls_prof_wR_expected     0.01546
_pd_proc_ls_prof_R_factor        0.02748
_pd_proc_ls_prof_wR_factor       0.03673
_refine_ls_R_I_factor            0.02067
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_weighting_scheme      sigma



# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   none



#####################
# 4. SAMPLE DETAILS #
#####################

_pd_char_colour                  white
_pd_char_particle_morphology     ?

_chemical_name_systematic        Gly-Ala-Gly
_chemical_name_common            GHG
_chemical_formula_moiety         'C10 H15 N5 O4, H2 O'
_chemical_formula_sum            'C10 H17 N5 O5      '
_chemical_compound_source        'Drexel University'

_chemical_formula_weight         287.29

_exptl_crystal_F_000             304
_exptl_crystal_density_diffrn    1.4423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            Monoclinic

_exptl_absorpt_coefficient_mu    0.99660
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;

_pd_meas_number_of_points        5670
_pd_proc_number_of_points        5670

_reflns_number_total             653
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              4
_reflns_limit_l_min              -10
_reflns_limit_l_max              10
_reflns_d_resolution_high        11.98646
_reflns_d_resolution_low         1.07774
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ?



###################
# 5. CRYSTAL DATA #
###################

# PLATON
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z '
_chemical_name_mineral           Gly-His-Gly
_cell_length_a                   11.7071(7)
_cell_length_b                   4.7121(2)
_cell_length_c                   12.4111(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.951(6)
_cell_angle_gamma                90
_cell_volume                     661.48(7)
_cell_formula_units_Z            2

# PLATON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
O1 O 2 0.0646(5) -0.0117(10) 0.0405(4) 1 2.39(6) 0.03030
H2 H 2 0.1483(5) -0.0078(10) 0.0451(4) 1 2.87(7) 0.03636
H3 H 2 0.0244(5) 0.1641(10) 0.0061(4) 1 2.87(7) 0.03636
C4 C 2 0.55980(12) 0.8830(3) 0.32354(13) 1 2.39(6) 0.03030
C5 C 2 0.66282(13) 0.7303(4) 0.29138(12) 1 2.39(6) 0.03030
O6 O 2 0.5543(2) 1.1437(4) 0.3300(3) 1 2.39(6) 0.03030
N7 N 2 0.48300(12) 0.7138(3) 0.35354(13) 1 2.39(6) 0.03030
N8 N 2 0.69293(18) 0.8851(5) 0.19962(13) 1 2.39(6) 0.03030
C9 C 2 0.77145(14) 0.6818(2) 0.39277(6) 1 2.39(6) 0.03030
C10 C 2 0.37850(12) 0.8227(3) 0.38104(13) 1 2.39(6) 0.03030
C11 C 2 0.64634(18) 0.8255(3) 0.09183(11) 1 2.39(6) 0.03030
C12 C 2 0.87510(11) 0.57519(14) 0.35647(4) 1 2.39(6) 0.03030
C13 C 2 0.30570(12) 1.0146(3) 0.29044(13) 1 2.39(6) 0.03030
O14 O 2 0.5898(3) 0.6075(5) 0.0609(2) 1 2.39(6) 0.03030
C15 C 2 0.7003(2) 1.0046(7) 0.01463(14) 1 2.39(6) 0.03030
N16 N 2 0.86339(13) 0.32190(15) 0.29197(5) 1 2.39(6) 0.03030
C17 C 2 0.98457(13) 0.6701(2) 0.37121(6) 1 2.39(6) 0.03030
O18 O 2 0.30111(12) 0.9349(3) 0.19313(13) 1 2.39(6) 0.03030
O19 O 2 0.2545(3) 1.2192(5) 0.3159(2) 1 2.39(6) 0.03030
N20 N 2 0.6326(4) 0.9728(10) -0.10336(18) 1 2.39(6) 0.03030
C21 C 2 0.96775(14) 0.2711(2) 0.26968(6) 1 2.39(6) 0.03030
N22 N 2 1.04376(14) 0.4829(2) 0.31769(6) 1 2.39(6) 0.03030
H23 H 2 0.5586(4) 0.9865(10) -0.11774(18) 1 2.87(7) 0.03636
H24 H 2 0.6732(4) 1.0181(10) -0.14944(18) 1 2.87(7) 0.03636
H25 H 2 0.73599(18) 1.0268(5) 0.21380(13) 1 2.87(7) 0.03636
H26 H 2 0.7819(2) 0.9443(7) 0.02142(14) 1 2.87(7) 0.03636
H27 H 2 0.6977(2) 1.1909(7) 0.02912(14) 1 2.87(7) 0.03636
H28 H 2 0.63341(13) 0.5387(4) 0.26545(12) 1 2.87(7) 0.03636
H29 H 2 0.49180(12) 0.5319(3) 0.34734(13) 1 2.87(7) 0.03636
H30 H 2 0.40250(12) 0.9289(3) 0.44914(13) 1 2.87(7) 0.03636
H31 H 2 0.33010(12) 0.6658(3) 0.39134(13) 1 2.87(7) 0.03636
H32 H 2 1.01332(13) 0.8500(2) 0.40427(6) 1 2.87(7) 0.03636
H33 H 2 0.6357(4) 0.7791(10) -0.11244(18) 1 2.87(7) 0.03636
H34 H 2 1.11920(14) 0.5127(2) 0.31312(6) 1 2.87(7) 0.03636
H35 H 2 0.75480(14) 0.5655(2) 0.44575(6) 1 2.87(7) 0.03636
H36 H 2 0.79610(14) 0.8713(2) 0.42365(6) 1 2.87(7) 0.03636
H37 H 2 0.99235(14) 0.1159(2) 0.23232(6) 1 2.87(7) 0.03636

#######################
# 6. BONDS AND ANGLES #
#######################

# PLATON
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H2 0.967(8) . 1_555 n
O1 H3 0.993(7) . 1_555 n
C4 C5 1.543(2) . 1_555 n
C4 O6 1.234(2) . 1_555 n
C4 N7 1.325(2) . 1_555 n
C5 N8 1.470(3) . 1_555 n
C5 C9 1.558(2) . 1_555 n
C5 H28 0.990(3) . 1_555 n
N7 C10 1.446(2) . 1_555 n
N7 H29 0.869(2) . 1_555 n
N8 C11 1.338(2) . 1_555 n
N8 H25 0.828(3) . 1_555 n
C9 C12 1.487(2) . 1_555 n
C9 H35 0.915(1) . 1_555 n
C9 H36 0.985(1) . 1_555 n
C10 C13 1.521(2) . 1_555 n
C10 H30 0.960(2) . 1_555 n
C10 H31 0.960(2) . 1_555 n
C11 O14 1.229(3) . 1_555 n
C11 C15 1.530(3) . 1_555 n
C12 N16 1.4239(9) . 1_555 n
C12 C17 1.325(2) . 1_555 n
C13 O18 1.253(2) . 1_555 n
C13 O19 1.219(3) . 1_555 n
C15 N20 1.482(3) . 1_555 n
C15 H26 0.979(3) . 1_555 n
C15 H27 0.898(5) . 1_555 n
N16 C21 1.342(2) . 1_555 n
C17 N22 1.392(2) . 1_555 n
C17 H32 0.964(1) . 1_555 n
N20 H23 0.841(6) . 1_555 n
N20 H24 0.860(6) . 1_555 n
N20 H33 0.922(7) . 1_555 n
C21 N22 1.367(2) . 1_555 n
C21 H37 0.950(2) . 1_555 n
N22 H34 0.910(2) . 1_555 n

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H2 O1 H3 111.7(7) 1_555 . 1_555 n
C5 C4 O6 122.6(2) 1_555 . 1_555 n
C5 C4 N7 115.1(1) 1_555 . 1_555 n
O6 C4 N7 122.0(2) 1_555 . 1_555 n
C4 C5 N8 109.2(1) 1_555 . 1_555 n
C4 C5 C9 112.9(1) 1_555 . 1_555 n
C4 C5 H28 106.3(2) 1_555 . 1_555 n
N8 C5 C9 112.9(1) 1_555 . 1_555 n
N8 C5 H28 109.5(2) 1_555 . 1_555 n
C9 C5 H28 105.8(2) 1_555 . 1_555 n
C4 N7 C10 122.0(1) 1_555 . 1_555 n
C4 N7 H29 117.6(2) 1_555 . 1_555 n
C10 N7 H29 119.8(2) 1_555 . 1_555 n
C5 N8 C11 123.6(2) 1_555 . 1_555 n
C5 N8 H25 119.4(2) 1_555 . 1_555 n
C11 N8 H25 116.8(3) 1_555 . 1_555 n
C5 C9 C12 111.4(1) 1_555 . 1_555 n
C5 C9 H35 112.8(1) 1_555 . 1_555 n
C5 C9 H36 106.1(1) 1_555 . 1_555 n
C12 C9 H35 110.9(1) 1_555 . 1_555 n
C12 C9 H36 104.1(1) 1_555 . 1_555 n
H35 C9 H36 111.0(1) 1_555 . 1_555 n
N7 C10 C13 112.5(1) 1_555 . 1_555 n
N7 C10 H30 108.6(2) 1_555 . 1_555 n
N7 C10 H31 108.8(2) 1_555 . 1_555 n
C13 C10 H30 108.8(2) 1_555 . 1_555 n
C13 C10 H31 108.6(2) 1_555 . 1_555 n
H30 C10 H31 109.5(2) 1_555 . 1_555 n
N8 C11 O14 122.4(2) 1_555 . 1_555 n
N8 C11 C15 112.5(2) 1_555 . 1_555 n
O14 C11 C15 122.8(2) 1_555 . 1_555 n
C9 C12 N16 119.07(8) 1_555 . 1_555 n
C9 C12 C17 132.87(9) 1_555 . 1_555 n
N16 C12 C17 108.06(8) 1_555 . 1_555 n
C10 C13 O18 114.3(1) 1_555 . 1_555 n
C10 C13 O19 119.8(2) 1_555 . 1_555 n
O18 C13 O19 125.8(2) 1_555 . 1_555 n
C11 C15 N20 111.2(2) 1_555 . 1_555 n
C11 C15 H26 109.7(3) 1_555 . 1_555 n
C11 C15 H27 111.9(3) 1_555 . 1_555 n
N20 C15 H26 108.5(3) 1_555 . 1_555 n
N20 C15 H27 105.0(3) 1_555 . 1_555 n
H26 C15 H27 110.4(3) 1_555 . 1_555 n
C12 N16 C21 107.74(9) 1_555 . 1_555 n
C12 C17 N22 107.65(9) 1_555 . 1_555 n
C12 C17 H32 125.1(1) 1_555 . 1_555 n
N22 C17 H32 126.8(1) 1_555 . 1_555 n
C15 N20 H23 117.5(5) 1_555 . 1_555 n
C15 N20 H24 112.7(4) 1_555 . 1_555 n
C15 N20 H33 101.1(4) 1_555 . 1_555 n
H23 N20 H24 123.8(6) 1_555 . 1_555 n
H23 N20 H33 97.0(5) 1_555 . 1_555 n
H24 N20 H33 96.8(5) 1_555 . 1_555 n
N16 C21 N22 107.7(1) 1_555 . 1_555 n
N16 C21 H37 130.2(1) 1_555 . 1_555 n
N22 C21 H37 122.0(1) 1_555 . 1_555 n
C17 N22 C21 108.8(1) 1_555 . 1_555 n
C17 N22 H34 122.9(1) 1_555 . 1_555 n
C21 N22 H34 128.2(1) 1_555 . 1_555 n


####################################################################### 
# 
# 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_GYG
_database_code_depnum_ccdc_archive 'CCDC 2129520'
loop_
_audit_author_name
_audit_author_address
'Fabio Furlan Ferreira'
;Federal University of ABC
Brazil
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;

_diffrn_measurement_device_type  'Stoe STADI-P diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_crystal_recrystallization_method acetone
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100
_cell_measurement_temperature    298(2)
_cell_measurement_pressure       100
_diffrn_radiation_monochromator  none
_exptl_absorpt_correction_T_min  ?
_exptl_special_details           ?
_atom_sites_solution_hydrogens   geom

##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################

_refine_special_details          
;
A Rietveld refinement was performed with the TOPAS software program using the
fundamental parameters approach as transmission profile (convolution of
appropriate source emission profiles with axial instrument contributions as
well as crystallite microstructure effects). In order to describe small peak
half width and shape anisotropy effects, the approach of Cheary and Coelho was
 implemented into the TOPAS program and the according parameters
were allowed to refine with soft restraints on bond distances and angles.
;

_computing_molecular_graphics    'Mercury 2020.1'
_computing_publication_material  'Mercury 2020.1'
_audit_creation_method           'TOPAS-Academic 6 + PLATON'
_computing_data_reduction        'TOPAS-Academic v.7'
_computing_cell_refinement       'TOPAS-Academic v.7'
_computing_data_collection       WinXPOW
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    'ab initio algorithm (DASH)'
_computing_structure_refinement  'TOPAS-Academic 7'
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_mean         0.0001
_refine_ls_shift/su_max          0.0001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_constraints    0
_refine_ls_number_restraints     43
_refine_ls_goodness_of_fit_all   2.099
_pd_spec_mounting                'acetate foil'
_pd_spec_mount_mode              transmission
_pd_meas_scan_method             step
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_2theta_range_min        4.000
_pd_proc_2theta_range_max        95.335
_pd_proc_2theta_range_inc        0.015
_pd_proc_ls_prof_wR_expected     0.01413
_pd_proc_ls_prof_R_factor        0.02195
_pd_proc_ls_prof_wR_factor       0.02966
_refine_ls_R_I_factor            0.01057
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_weighting_scheme      sigma



# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   none



#####################
# 4. SAMPLE DETAILS #
#####################

_pd_char_colour                  white
_pd_char_particle_morphology     ?

_chemical_name_systematic        Gly-Ala-Gly
_chemical_name_common            GYG
_chemical_formula_moiety         'C13 H17 N3 O5'
_chemical_formula_sum            'C13 H17 N3 O5'
_chemical_compound_source        'Drexel University'

_chemical_formula_weight         295.30

_exptl_crystal_F_000             624
_exptl_crystal_density_diffrn    1.45033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            Orthorhombic

_exptl_absorpt_coefficient_mu    0.952458
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;

_pd_meas_number_of_points        6090
_pd_proc_number_of_points        6090

_reflns_number_total             796
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              27
_reflns_d_resolution_high        14.2693
_reflns_d_resolution_low         1.03832
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ?



###################
# 5. CRYSTAL DATA #
###################

# PLATON
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '
_chemical_name_mineral           ??
_cell_length_a                   4.89638(18)
_cell_length_b                   9.6784(3)
_cell_length_c                   28.5374(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1352.36(8)
_cell_formula_units_Z            4

# PLATON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
C1 C 4 0.5705(2) 0.23894(10) 0.39168(4) 1 3.02(4) 0.03829
C2 C 4 0.47013(17) 0.09544(9) 0.38896(7) 1 3.02(4) 0.03829
N3 N 4 0.4555(2) 0.30450(14) 0.43328(4) 1 3.02(4) 0.03829
C4 C 4 0.4890(3) 0.32321(13) 0.34722(4) 1 3.02(4) 0.03829
O5 O 4 0.2281(3) 0.07057(19) 0.39585(11) 1 3.02(4) 0.03829
N6 N 4 0.6460(2) -0.00397(11) 0.38068(7) 1 3.02(4) 0.03829
C7 C 4 0.59860(17) 0.38526(14) 0.46075(4) 1 3.02(4) 0.03829
C8 C 4 0.6246(2) 0.27012(11) 0.30434(3) 1 3.02(4) 0.03829
C9 C 4 0.5639(4) -0.13818(11) 0.36783(4) 1 3.02(4) 0.03829
O10 O 4 0.8477(3) 0.3900(2) 0.46015(7) 1 3.02(4) 0.03829
C11 C 4 0.4373(3) 0.46271(13) 0.49791(6) 1 3.02(4) 0.03829
C12 C 4 0.8401(3) 0.34499(14) 0.28356(4) 1 3.02(4) 0.03829
C13 C 4 0.5074(3) 0.16048(14) 0.27870(4) 1 3.02(4) 0.03829
C14 C 4 0.5155(3) -0.23720(10) 0.40886(3) 1 3.02(4) 0.03829
N15 N 4 0.5818(5) 0.58781(15) 0.51293(10) 1 3.02(4) 0.03829
C16 C 4 0.9461(3) 0.30697(13) 0.23980(4) 1 3.02(4) 0.03829
C17 C 4 0.6090(3) 0.12434(15) 0.23428(4) 1 3.02(4) 0.03829
O18 O 4 0.4031(6) -0.34882(15) 0.40198(6) 1 3.02(4) 0.03829
O19 O 4 0.6139(6) -0.20419(19) 0.44682(5) 1 3.02(4) 0.03829
C20 C 4 0.8432(2) 0.19051(12) 0.21662(3) 1 3.02(4) 0.03829
O21 O 4 0.9401(5) 0.1610(2) 0.17286(5) 1 3.02(4) 0.03829
H1 H 4 0.7635(2) 0.23996(10) 0.39591(4) 1 3.63(5) 0.04594
H2 H 4 0.8147(2) 0.01529(11) 0.38069(7) 1 3.63(5) 0.04594
H3 H 4 1.0934(3) 0.35683(13) 0.22631(4) 1 3.63(5) 0.04594
H4 H 4 0.6073(5) 0.64360(15) 0.48869(10) 1 3.63(5) 0.04594
H5 H 4 0.4827(5) 0.63650(15) 0.53349(10) 1 3.63(5) 0.04594
H6 H 4 0.7351(5) 0.56840(15) 0.52529(10) 1 3.63(5) 0.04594
H7 H 4 0.4015(3) 0.40795(13) 0.52561(6) 1 3.63(5) 0.04594
H8 H 4 0.2606(3) 0.49085(13) 0.48511(6) 1 3.63(5) 0.04594
H9 H 4 0.2831(2) 0.29227(14) 0.43925(4) 1 3.63(5) 0.04594
H10 H 4 0.9176(3) 0.42376(14) 0.29990(4) 1 3.63(5) 0.04594
H11 H 4 0.5024(3) 0.06161(15) 0.21547(4) 1 3.63(5) 0.04594
H12 H 4 0.3832(3) 0.09861(14) 0.29522(4) 1 3.63(5) 0.04594
H13 H 4 0.8237(5) 0.1619(2) 0.14441(5) 1 3.63(5) 0.04594
H14 H 4 0.5356(3) 0.41984(13) 0.35291(4) 1 3.63(5) 0.04594
H15 H 4 0.2914(3) 0.31814(13) 0.34441(4) 1 3.63(5) 0.04594
H16 H 4 0.6818(4) -0.17501(11) 0.34628(4) 1 3.63(5) 0.04594
H17 H 4 0.3778(4) -0.12821(11) 0.35268(4) 1 3.63(5) 0.04594

#######################
# 6. BONDS AND ANGLES #
#######################

# PLATON
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.475(1) . 1_555 n
C1 N3 1.459(2) . 1_555 n
C1 C4 1.560(2) . 1_555 n
C1 H1 0.953(1) . 1_555 n
C2 O5 1.225(2) . 1_555 n
C2 N6 1.313(1) . 1_555 n
N3 C7 1.310(2) . 1_555 n
N3 H9 0.869(1) . 1_555 n
C4 C8 1.484(2) . 1_555 n
C4 H14 0.976(2) . 1_555 n
C4 H15 0.972(2) . 1_555 n
N6 C9 1.408(2) . 1_555 n
N6 H2 0.847(1) . 1_555 n
C7 O10 1.221(2) . 1_555 n
C7 C11 1.520(2) . 1_555 n
C8 C12 1.411(2) . 1_555 n
C8 C13 1.411(2) . 1_555 n
C9 C14 1.532(1) . 1_555 n
C9 H16 0.916(2) . 1_555 n
C9 H17 1.013(3) . 1_555 n
C11 N15 1.466(2) . 1_555 n
C11 H7 0.968(2) . 1_555 n
C11 H8 0.978(2) . 1_555 n
C12 C16 1.402(2) . 1_555 n
C12 H10 0.971(2) . 1_555 n
C13 C17 1.406(2) . 1_555 n
C13 H12 0.975(2) . 1_555 n
C14 O18 1.228(2) . 1_555 n
C14 O19 1.228(2) . 1_555 n
N15 H4 0.886(3) . 1_555 n
N15 H5 0.895(3) . 1_555 n
N15 H6 0.850(4) . 1_555 n
C16 C20 1.401(2) . 1_555 n
C16 H3 0.949(2) . 1_555 n
C17 C20 1.407(2) . 1_555 n
C17 H11 0.964(2) . 1_555 n
C20 O21 1.366(2) . 1_555 n
O21 H13 0.992(3) . 1_555 n

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N3 108.88(9) 1_555 . 1_555 n
C2 C1 C4 111.35(9) 1_555 . 1_555 n
C2 C1 H1 110.3(1) 1_555 . 1_555 n
N3 C1 C4 109.61(9) 1_555 . 1_555 n
N3 C1 H1 106.0(1) 1_555 . 1_555 n
C4 C1 H1 110.6(1) 1_555 . 1_555 n
C1 C2 O5 119.9(1) 1_555 . 1_555 n
C1 C2 N6 118.7(1) 1_555 . 1_555 n
O5 C2 N6 121.3(2) 1_555 . 1_555 n
C1 N3 C7 122.7(1) 1_555 . 1_555 n
C1 N3 H9 118.4(1) 1_555 . 1_555 n
C7 N3 H9 118.9(1) 1_555 . 1_555 n
C1 C4 C8 112.0(1) 1_555 . 1_555 n
C1 C4 H14 107.8(1) 1_555 . 1_555 n
C1 C4 H15 107.2(1) 1_555 . 1_555 n
C8 C4 H14 111.4(1) 1_555 . 1_555 n
C8 C4 H15 111.1(1) 1_555 . 1_555 n
H14 C4 H15 107.1(2) 1_555 . 1_555 n
C2 N6 C9 122.4(1) 1_555 . 1_555 n
C2 N6 H2 118.6(2) 1_555 . 1_555 n
C9 N6 H2 118.8(2) 1_555 . 1_555 n
N3 C7 O10 123.3(1) 1_555 . 1_555 n
N3 C7 C11 115.7(1) 1_555 . 1_555 n
O10 C7 C11 120.7(1) 1_555 . 1_555 n
C4 C8 C12 120.2(1) 1_555 . 1_555 n
C4 C8 C13 120.4(1) 1_555 . 1_555 n
C12 C8 C13 118.2(1) 1_555 . 1_555 n
N6 C9 C14 115.0(1) 1_555 . 1_555 n
N6 C9 H16 110.7(2) 1_555 . 1_555 n
N6 C9 H17 106.3(1) 1_555 . 1_555 n
C14 C9 H16 111.6(2) 1_555 . 1_555 n
C14 C9 H17 104.3(1) 1_555 . 1_555 n
H16 C9 H17 108.5(2) 1_555 . 1_555 n
C7 C11 N15 111.1(1) 1_555 . 1_555 n
C7 C11 H7 113.2(2) 1_555 . 1_555 n
C7 C11 H8 109.7(2) 1_555 . 1_555 n
N15 C11 H7 107.5(2) 1_555 . 1_555 n
N15 C11 H8 107.8(2) 1_555 . 1_555 n
H7 C11 H8 107.3(2) 1_555 . 1_555 n
C8 C12 C16 121.1(1) 1_555 . 1_555 n
C8 C12 H10 119.6(1) 1_555 . 1_555 n
C16 C12 H10 119.3(1) 1_555 . 1_555 n
C8 C13 C17 120.7(1) 1_555 . 1_555 n
C8 C13 H12 117.7(1) 1_555 . 1_555 n
C17 C13 H12 120.3(1) 1_555 . 1_555 n
C9 C14 O18 119.8(1) 1_555 . 1_555 n
C9 C14 O19 116.8(1) 1_555 . 1_555 n
O18 C14 O19 123.1(2) 1_555 . 1_555 n
C11 N15 H4 110.0(2) 1_555 . 1_555 n
C11 N15 H5 111.4(2) 1_555 . 1_555 n
C11 N15 H6 111.4(3) 1_555 . 1_555 n
H4 N15 H5 105.5(3) 1_555 . 1_555 n
H4 N15 H6 109.5(3) 1_555 . 1_555 n
H5 N15 H6 108.8(3) 1_555 . 1_555 n
C12 C16 C20 119.9(1) 1_555 . 1_555 n
C12 C16 H3 120.6(1) 1_555 . 1_555 n
C20 C16 H3 119.4(1) 1_555 . 1_555 n
C13 C17 C20 119.9(1) 1_555 . 1_555 n
C13 C17 H11 117.9(2) 1_555 . 1_555 n
C20 C17 H11 121.9(1) 1_555 . 1_555 n
C16 C20 C17 119.4(1) 1_555 . 1_555 n
C16 C20 O21 118.4(1) 1_555 . 1_555 n
C17 C20 O21 121.0(1) 1_555 . 1_555 n
C20 O21 H13 123.1(2) 1_555 . 1_555 n


