LMucko/crystallography-open-database huggingface dataset:
Michael P. Doyle; John P. Morgan; James C. Fettinger; Peter Y. Zavalij; John T. Colyer; Daren J. Timmons; Michael D. Carducci; Journal of Organic Chemistry 70 (2005) 5291–5301; doi:10.1021/jo050609o

data_4020345
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5291
_journal_page_last               5301
_journal_paper_doi               10.1021/jo050609o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C62 H68 N8 O18 Rh2, 4(C H4 O)'
_chemical_formula_sum            'C66 H84 N8 O22 Rh2'
_chemical_formula_weight         1547.23
_chemical_name_common            Rh2-complex
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8222(14)
_cell_length_b                   21.851(3)
_cell_length_c                   30.510(4)
_cell_measurement_temperature    173(2)
_cell_volume                     7214.9(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.424
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020345
Michael P. Doyle; John P. Morgan; James C. Fettinger; Peter Y. Zavalij; John T. Colyer; Daren J. Timmons; Michael D. Carducci; Journal of Organic Chemistry 70 (2005) 5291–5301; doi:10.1021/jo050609o

data_4020346
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5291
_journal_page_last               5301
_journal_paper_doi               10.1021/jo050609o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C66 H80 N12 O26 Rh2 S4, 5(C O), O'
_chemical_formula_sum            'C71 H80 N12 O32 Rh2 S4'
_chemical_formula_weight         1947.53
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.934(3)
_cell_length_b                   22.317(5)
_cell_length_c                   24.695(5)
_cell_measurement_temperature    293(2)
_cell_volume                     8782(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.473
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_space_group_it_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_it_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4020346
Michael P. Doyle; John P. Morgan; James C. Fettinger; Peter Y. Zavalij; John T. Colyer; Daren J. Timmons; Michael D. Carducci; Journal of Organic Chemistry 70 (2005) 5291–5301; doi:10.1021/jo050609o

data_4020347
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5291
_journal_page_last               5301
_journal_paper_doi               10.1021/jo050609o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C151.5 H164 N28 O48.5 Rh4 S8'
_chemical_formula_weight         3821.23
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                72.8130(10)
_cell_angle_beta                 89.5530(10)
_cell_angle_gamma                75.8710(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4850(9)
_cell_length_b                   15.0017(9)
_cell_length_c                   20.5200(12)
_cell_measurement_temperature    173(2)
_cell_volume                     4121.0(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C151.50 H164 N28 O48.50 Rh4 S8'
_cod_database_code               4020347
Darryl J. Morrison; Tyler K. Trefz; Warren E. Piers; Robert McDonald; Masood Parvez; Journal of Organic Chemistry 70 (2005) 5309–5312; doi:10.1021/jo0506231

data_4020348
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5309
_journal_page_last               5312
_journal_paper_doi               10.1021/jo0506231
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H12 F4'
_chemical_formula_weight         400.36
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.6943(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6291(15)
_cell_length_b                   5.2257(6)
_cell_length_c                   14.0074(16)
_cell_measurement_temperature    193(2)
_cell_volume                     846.50(17)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.571
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020348
Darryl J. Morrison; Tyler K. Trefz; Warren E. Piers; Robert McDonald; Masood Parvez; Journal of Organic Chemistry 70 (2005) 5309–5312; doi:10.1021/jo0506231

data_4020349
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5309
_journal_page_last               5312
_journal_paper_doi               10.1021/jo0506231
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H12 Br F5'
_chemical_formula_weight         499.27
_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                98.315(9)
_cell_angle_beta                 95.017(9)
_cell_angle_gamma                101.142(17)
_cell_formula_units_Z            2
_cell_length_a                   7.096(2)
_cell_length_b                   11.347(3)
_cell_length_c                   12.659(4)
_cell_measurement_temperature    173(2)
_cell_volume                     982.5(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.688
_cod_database_code               4020349
Mark S. Kerr; Javier Read de Alaniz; Tomislav Rovis; Journal of Organic Chemistry 70 (2005) 5725–5728; doi:10.1021/jo050645n

data_4020350
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5725
_journal_page_last               5728
_journal_paper_doi               10.1021/jo050645n
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H13.33 Cl0.67 N2 O0.67'
_chemical_formula_weight         219.88
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   5.5724(8)
_cell_length_b                   12.1744(18)
_cell_length_c                   24.426(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1657.0(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.322
_cod_database_code               4020350
Thomas Hjelmgaard; Inger Søtofte; David Tanner; Journal of Organic Chemistry 70 (2005) 5688–5697; doi:10.1021/jo0506682

data_4020351
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5688
_journal_page_last               5697
_journal_paper_doi               10.1021/jo0506682
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C15 H21 N O4'
_chemical_formula_weight         279.33
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3144(5)
_cell_length_b                   8.3260(6)
_cell_length_c                   23.5690(17)
_cell_measurement_temperature    200(2)
_cell_volume                     1435.34(18)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4020351
Michael J. Hall; Shane O. McDonnell; John Killoran; Donal F. O'Shea; Journal of Organic Chemistry 70 (2005) 5571–5578; doi:10.1021/jo050696k

data_4020352
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5571
_journal_page_last               5578
_journal_paper_doi               10.1021/jo050696k
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C33 H25 N3 O, C H Cl3'
_chemical_formula_sum            'C34 H26 Cl3 N3 O'
_chemical_formula_weight         598.93
_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                90.00
_cell_angle_beta                 103.629(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.506(4)
_cell_length_b                   6.9612(16)
_cell_length_c                   24.205(5)
_cell_measurement_temperature    105(2)
_cell_volume                     2866.7(11)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.388
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34 H26 N3 O Cl3'
_cod_database_code               4020352
James C. Anderson; Gareth P. Howell; Ron M. Lawrence; Claire S. Wilson; Journal of Organic Chemistry 70 (2005) 5665–5670; doi:10.1021/jo050762i

data_4020353
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5665
_journal_page_last               5670
_journal_paper_doi               10.1021/jo050762i
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C18 H20 N2 O S'
_chemical_formula_weight         312.42
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.244(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3906(5)
_cell_length_b                   12.5141(9)
_cell_length_c                   18.0913(12)
_cell_measurement_temperature    120(2)
_cell_volume                     1655.9(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.253
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020353
Structure-Function Studies on a Synthetic Guanosine Receptor That Simultaneously Binds Watson-Crick and Hoogsteen Sites
Jordan R. Quinn; Steven C. Zimmerman; Journal of Organic Chemistry 70 (2005) 7459–7467; doi:10.1021/jo0501689

data_4020354
_publ_section_title
;
 Structure-Function Studies on a Synthetic Guanosine
 Receptor That Simultaneously Binds Watson-Crick
 and Hoogsteen Sites
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7459
_journal_page_last               7467
_journal_paper_doi               10.1021/jo0501689
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C10 H5 N3 O2'
_chemical_formula_sum            'C10 H5 N3 O2'
_chemical_formula_weight         199.17
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.447(8)
_cell_length_b                   6.625(3)
_cell_length_c                   7.767(4)
_cell_measurement_temperature    193(2)
_cell_volume                     897.8(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.474
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               4020354
Diastereoselective Addition of 2H-2-Oxo-1,4,2-oxazaphosphinanes to Aldehydes and Imines
Jean-Luc Pirat; Jérôme Monbrun; David Virieux; Jean-Noël Volle; Monique Tillard; Henri-Jean Cristau; Journal of Organic Chemistry 70 (2005) 7035–7041; doi:10.1021/jo050201r

data_4020355
_publ_section_title
;
 Diastereoselective Addition of 2H-2-Oxo-1,4,2-oxazaphosphinanes
 to Aldehydes and Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7035
_journal_page_last               7041
_journal_paper_doi               10.1021/jo050201r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C28 H30 N O5 P S'
_chemical_formula_weight         523.56
_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                90.00
_cell_angle_beta                 102.35
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.103
_cell_length_b                   10.466
_cell_length_c                   20.244
_cell_measurement_temperature    293(2)
_cell_volume                     2711.9
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.282
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020355
Michael L. Wilson; Patrick J. Carroll; David R. Dalton; Journal of Organic Chemistry 70 (2005) 6492–6495; doi:10.1021/jo050264+

data_4020356
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6492
_journal_page_last               6495
_journal_paper_doi               10.1021/jo050264+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C19 H25 N O8'
_chemical_formula_weight         395.40
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6172(9)
_cell_length_b                   10.6768(10)
_cell_length_c                   18.0297(16)
_cell_measurement_temperature    143(1)
_cell_volume                     1851.3(3)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.419
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4020356
Michael L. Wilson; Patrick J. Carroll; David R. Dalton; Journal of Organic Chemistry 70 (2005) 6492–6495; doi:10.1021/jo050264+

data_4020357
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6492
_journal_page_last               6495
_journal_paper_doi               10.1021/jo050264+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C21 H25 N O6'
_chemical_formula_weight         387.42
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 108.506(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.2205(13)
_cell_length_b                   6.8785(5)
_cell_length_c                   18.5540(17)
_cell_measurement_temperature    143(1)
_cell_volume                     1842.1(3)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.397
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020357
Steric and Electronic Tuning of Chiral Bis(oxazoline) Ligands with 3,3'-Bithiophene Backbone
Maurizio Benaglia; Tiziana Benincori; Patrizia Mussini; Tullio Pilati; Simona Rizzo; Franco Sannicolò; Journal of Organic Chemistry 70 (2005) 7488–7495; doi:10.1021/jo050267m

data_4020358
_publ_section_title
;
 Steric and Electronic Tuning of Chiral Bis(oxazoline)
 Ligands with 3,3'-Bithiophene Backbone
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7488
_journal_page_last               7495
_journal_paper_doi               10.1021/jo050267m
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C26 H36 N2 O2 S2'
_chemical_formula_sum            'C26 H36 N2 O2 S2'
_chemical_formula_weight         472.69
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4604(15)
_cell_length_b                   9.2409(15)
_cell_length_c                   14.710(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1281.1(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.225
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020358
Sven H. Hausner; Cynthia A. F. Striley; Jeanette A. Krause-Bauer; Hans Zimmer; Journal of Organic Chemistry 70 (2005) 5804–5817; doi:10.1021/jo050281z

data_4020359
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5804
_journal_page_last               5817
_journal_paper_doi               10.1021/jo050281z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C36 H40 N4 O7 S3'
_chemical_formula_weight         736.90
_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                80.161(2)
_cell_angle_beta                 73.5630(10)
_cell_angle_gamma                74.995(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6524(3)
_cell_length_b                   12.50940(10)
_cell_length_c                   14.5268(5)
_cell_measurement_temperature    125(2)
_cell_volume                     1950.78(9)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.255
_refine_ls_R_factor_obs          0.0784
_refine_ls_wR_factor_obs         0.2227
_cod_database_code               4020359
Sven H. Hausner; Cynthia A. F. Striley; Jeanette A. Krause-Bauer; Hans Zimmer; Journal of Organic Chemistry 70 (2005) 5804–5817; doi:10.1021/jo050281z

data_4020360
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5804
_journal_page_last               5817
_journal_paper_doi               10.1021/jo050281z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H44 N4 O6'
_chemical_formula_weight         556.69
_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                90.00
_cell_angle_beta                 96.619(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.733(2)
_cell_length_b                   8.8578(13)
_cell_length_c                   13.232(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1482.5(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.247
_refine_ls_R_factor_obs          0.0619
_refine_ls_wR_factor_obs         0.1148
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020360