LMucko/crystallography-open-database huggingface dataset:
; Acta Crystallographica, Section B 61 (2005) 569–576; doi:

data_2100129
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C27 H30 N8 O4'
_chemical_formula_sum            'C27 H30 N8 O4'
_chemical_formula_weight         530.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.4160(10)
_cell_angle_beta                 89.9970(10)
_cell_angle_gamma                78.2200(9)
_cell_formula_units_Z            2
_cell_length_a                   8.7035(2)
_cell_length_b                   12.4960(3)
_cell_length_c                   13.7034(3)
_cell_measurement_temperature    295
_cell_volume                     1297.62(5)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.358
_cod_database_code               2100129
; Acta Crystallographica, Section B 61 (2005) 569–576; doi:

data_2100130
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C23 H27 N7 O3'
_chemical_formula_sum            'C23 H27 N7 O3'
_chemical_formula_weight         449.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6890(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.9318(5)
_cell_length_b                   5.02500(10)
_cell_length_c                   30.4072(6)
_cell_measurement_temperature    150
_cell_volume                     4363.47(14)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.369
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2100130
; Acta Crystallographica, Section B 61 (2005) 569–576; doi:

data_2100131
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C22 H25 Cl N8 O3, (H2 O), C3 H7 N O'
_chemical_formula_sum            'C25 H36 Cl N9 O6'
_chemical_formula_weight         594.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.5320(10)
_cell_angle_beta                 81.8420(11)
_cell_angle_gamma                63.0190(13)
_cell_formula_units_Z            2
_cell_length_a                   10.5330(2)
_cell_length_b                   11.1912(2)
_cell_length_c                   14.2829(4)
_cell_measurement_temperature    295
_cell_volume                     1485.02(6)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.329
_cod_database_code               2100131
; Acta Crystallographica, Section B 61 (2005) 569–576; doi:

data_2100132
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C24 H29 N7 O3, 2(H2 O)'
_chemical_formula_sum            'C24 H33 N7 O5'
_chemical_formula_weight         499.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0850(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4021(3)
_cell_length_b                   15.3698(6)
_cell_length_c                   16.6432(7)
_cell_measurement_temperature    295
_cell_volume                     2627.50(17)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.263
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2100132
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100167
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.924
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4302
_cell_length_b                   6.4217
_cell_length_c                   17.3636
_cell_volume                     692.808
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_struct_determination_method theoretical
_cod_database_code               2100167
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100168
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.224
_cell_angle_beta                 98.6303
_cell_angle_gamma                89.3018
_cell_formula_units_Z            2
_cell_length_a                   6.4454
_cell_length_b                   6.465
_cell_length_c                   8.3971
_cell_volume                     344.632
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_struct_determination_method theoretical
_cod_database_code               2100168
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100169
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 88.951
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3701
_cell_length_b                   16.9795
_cell_length_c                   6.487
_cell_volume                     701.524
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_struct_determination_method theoretical
_cod_database_code               2100169
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100170
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.634
_cell_angle_beta                 96.6441
_cell_angle_gamma                86.5482
_cell_formula_units_Z            2
_cell_length_a                   7.8007
_cell_length_b                   5.6275
_cell_length_c                   8.9558
_cell_volume                     352.048
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_struct_determination_method theoretical
_cod_database_code               2100170
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100171
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                121.33
_cell_angle_beta                 74.3073
_cell_angle_gamma                133.892
_cell_formula_units_Z            2
_cell_length_a                   7.8592
_cell_length_b                   7.3337
_cell_length_c                   10.2168
_cell_volume                     358.589
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_struct_determination_method theoretical
_cod_database_code               2100171
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100172
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 78.3204
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7455
_cell_length_b                   15.6501
_cell_length_c                   8.1342
_cell_volume                     716.264
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_struct_determination_method theoretical
_cod_database_code               2100172
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100173
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.645
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4237
_cell_length_b                   8.6118
_cell_length_c                   12.929
_cell_volume                     715.214
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_struct_determination_method theoretical
_cod_database_code               2100173
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100174
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 71.1273
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4113
_cell_length_b                   12.8292
_cell_length_c                   8.9624
_cell_volume                     697.543
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_struct_determination_method theoretical
_cod_database_code               2100174
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100175
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 147.098
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1358
_cell_length_b                   7.2263
_cell_length_c                   16.7948
_cell_volume                     1459.3
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               2100175
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100176
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.694
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7272
_cell_length_b                   7.5677
_cell_length_c                   16.8721
_cell_volume                     716.087
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_struct_determination_method theoretical
_cod_database_code               2100176
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100177
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.6867
_cell_angle_beta                 86.8885
_cell_angle_gamma                135.26
_cell_formula_units_Z            2
_cell_length_a                   9.1059
_cell_length_b                   6.4606
_cell_length_c                   8.6843
_cell_volume                     350.975
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_struct_determination_method theoretical
_cod_database_code               2100177
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam
Nowell, Harriott; Price, Sarah L.; Acta Crystallographica, Section B: Structural Science 61 (2005) 558–568; doi:10.1107/s0108768105018549

data_2100178
_publ_section_title
;
 Validation of a search technique for crystal structure prediction
 of flexible molecules by application to piracetam
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              558
_journal_page_last               568
_journal_paper_doi               10.1107/s0108768105018549
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 H10 N2 O2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.4438
_cell_angle_beta                 77.757
_cell_angle_gamma                90.4327
_cell_formula_units_Z            2
_cell_length_a                   6.3867
_cell_length_b                   6.4716
_cell_length_c                   8.7393
_cell_volume                     350.503
_cod_depositor_comments
;
 Marking structure as being theoretically determined.

 Antanas Vaitkus,
 2017-08-05

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05
;
_cod_struct_determination_method theoretical
_cod_database_code               2100178