LMucko/crystallography-open-database huggingface dataset:
Nucleophilic Substitution by Grignard Reagents on Sulfur Mustards
Antonella Converso; Pierre-Loïc Saaidi; K. Barry Sharpless; M. G. Finn; Journal of Organic Chemistry 69 (2004) 7336–7339; doi:10.1021/jo0489869

data_4021132
_publ_section_title
;
 Nucleophilic Substitution by Grignard Reagents on Sulfur Mustards
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7336
_journal_page_last               7339
_journal_paper_doi               10.1021/jo0489869
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H22 S'
_chemical_formula_weight         294.44
_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            8
_cell_length_a                   9.4343(4)
_cell_length_b                   16.7187(7)
_cell_length_c                   19.8233(9)
_cell_measurement_temperature    153(2)
_cell_volume                     3126.7(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.251
_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               4021132
Nucleophilic Substitution by Grignard Reagents on Sulfur Mustards
Antonella Converso; Pierre-Loïc Saaidi; K. Barry Sharpless; M. G. Finn; Journal of Organic Chemistry 69 (2004) 7336–7339; doi:10.1021/jo0489869

data_4021133
_publ_section_title
;
 Nucleophilic Substitution by Grignard Reagents on Sulfur Mustards
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7336
_journal_page_last               7339
_journal_paper_doi               10.1021/jo0489869
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H26 S'
_chemical_formula_weight         322.49
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9083(10)
_cell_length_b                   12.7853(7)
_cell_length_c                   7.5734(4)
_cell_measurement_temperature    153(2)
_cell_volume                     1734.03(16)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.235
_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               4021133
Simple, Facile, and One-Pot Conversion of the Baylis-Hillman Adducts into Functionalized 1,2,3,4-Tetrahydroacridines and Cyclopenta[b]quinolines
Deevi Basavaiah; Jamjanam Srivardhana Rao; Raju Jannapu Reddy; Journal of Organic Chemistry 69 (2004) 7379–7382; doi:10.1021/jo0489871

data_4021134
_publ_section_title
;
 Simple, Facile, and One-Pot Conversion of the Baylis-Hillman
 Adducts into Functionalized 1,2,3,4-Tetrahydroacridines
 and Cyclopenta[b]quinolines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7379
_journal_page_last               7382
_journal_paper_doi               10.1021/jo0489871
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C17 H19 N O2'
_chemical_formula_weight         269.33
_chemical_melting_point          336.1(10)
_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                95.221(12)
_cell_angle_beta                 106.244(13)
_cell_angle_gamma                113.528(9)
_cell_formula_units_Z            4
_cell_length_a                   9.2092(9)
_cell_length_b                   11.5236(12)
_cell_length_c                   16.450(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1495.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.196
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '62-64 degree centigrade' was changed
to '336.1(10)' - it was converted from degrees Celsius(C) to
Kelvins(K), the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C17 H19 N1 O2'
_cod_database_code               4021134
Rhodium(II)-Catalyzed Aziridination of Allyl-Substituted Sulfonamides and Carbamates
Albert Padwa; Andrew C. Flick; Carolyn A. Leverett; Thomas Stengel; Journal of Organic Chemistry 69 (2004) 6377–6386; doi:10.1021/jo048990k

data_4021135
_publ_section_title
;
 Rhodium(II)-Catalyzed Aziridination of
 Allyl-Substituted Sulfonamides and Carbamates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6377
_journal_page_last               6386
_journal_paper_doi               10.1021/jo048990k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C8 H13 N O3'
_chemical_formula_weight         171.19
_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                 91.321(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1344(2)
_cell_length_b                   6.7920(3)
_cell_length_c                   19.8293(8)
_cell_measurement_temperature    100(2)
_cell_volume                     825.97(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.377
_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/c'
_cod_database_code               4021135
Rhodium(II)-Catalyzed Aziridination of Allyl-Substituted Sulfonamides and Carbamates
Albert Padwa; Andrew C. Flick; Carolyn A. Leverett; Thomas Stengel; Journal of Organic Chemistry 69 (2004) 6377–6386; doi:10.1021/jo048990k

data_4021136
_publ_section_title
;
 Rhodium(II)-Catalyzed Aziridination of
 Allyl-Substituted Sulfonamides and Carbamates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6377
_journal_page_last               6386
_journal_paper_doi               10.1021/jo048990k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C21 H22 N2 O7 S'
_chemical_formula_weight         446.47
_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                92.2970(10)
_cell_angle_beta                 103.4740(10)
_cell_angle_gamma                105.3600(10)
_cell_formula_units_Z            2
_cell_length_a                   9.34690(10)
_cell_length_b                   10.94410(10)
_cell_length_c                   11.26080(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1073.803(18)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.381
_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_database_code               4021136
Rhodium(II)-Catalyzed Aziridination of Allyl-Substituted Sulfonamides and Carbamates
Albert Padwa; Andrew C. Flick; Carolyn A. Leverett; Thomas Stengel; Journal of Organic Chemistry 69 (2004) 6377–6386; doi:10.1021/jo048990k

data_4021137
_publ_section_title
;
 Rhodium(II)-Catalyzed Aziridination of
 Allyl-Substituted Sulfonamides and Carbamates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6377
_journal_page_last               6386
_journal_paper_doi               10.1021/jo048990k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C19 H16 N2 O5 S'
_chemical_formula_weight         384.40
_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                 100.514(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4627(9)
_cell_length_b                   13.6632(13)
_cell_length_c                   14.2294(13)
_cell_measurement_temperature    296(2)
_cell_volume                     1808.8(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.412
_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_database_code               4021137
New Chiral Building Blocks from Tetrabromocyclopropene and Furan
Phillip M. Pelphrey; Khalil A. Abboud; Dennis L. Wright; Journal of Organic Chemistry 69 (2004) 6931–6933; doi:10.1021/jo048991c

data_4021138
_publ_section_title
;
 New Chiral Building Blocks from Tetrabromocyclopropene and Furan
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6931
_journal_page_last               6933
_journal_paper_doi               10.1021/jo048991c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H16 Br2 O7'
_chemical_formula_weight         468.10
_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            8
_cell_length_a                   10.0638(9)
_cell_length_b                   11.7036(10)
_cell_length_c                   28.824(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3395.0(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.832
_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               4021138
Silylstannylation of Allenes and Silylstannylation-Cyclization of Allenynes. Synthesis of Highly Functionalized Allylstannanes and Carbocyclic and Heterocyclic Compounds
Ramaiah Kumareswaran; Seunghoon Shin; Isabelle Gallou; T. V. RajanBabu; Journal of Organic Chemistry 69 (2004) 7157–7170; doi:10.1021/jo049010z

data_4021139
_publ_section_title
;
 Silylstannylation of Allenes and Silylstannylation-Cyclization
 of Allenynes. Synthesis of Highly Functionalized
 Allylstannanes and Carbocyclic and Heterocyclic Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7157
_journal_page_last               7170
_journal_paper_doi               10.1021/jo049010z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C20 H35 N O Si'
_chemical_formula_sum            'C20 H35 N O Si'
_chemical_formula_weight         333.58
_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                 97.622(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.127(1)
_cell_length_b                   13.154(2)
_cell_length_c                   22.324(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2074.4(6)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.068
_refine_ls_R_factor_obs          0.0582
_refine_ls_wR_factor_obs         0.1427
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021139
Highly Stereoselective Aldol Reaction for the Synthesis of γ-Lactones Starting from Tartaric Acid
M. Teresa Barros; Anthony J. Burke; Ji-Dong Lou; Christopher D. Maycock; Jorge R. Wahnon; Journal of Organic Chemistry 69 (2004) 7847–7850; doi:10.1021/jo049027h

data_4021140
_publ_section_title
;
 Highly Stereoselective Aldol Reaction for the Synthesis of
 \g-Lactones Starting from Tartaric Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7847
_journal_page_last               7850
_journal_paper_doi               10.1021/jo049027h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C19 H23 Cl O7 S'
_chemical_formula_weight         430.88
_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            4
_cell_length_a                   6.851(2)
_cell_length_b                   12.260(2)
_cell_length_c                   25.615(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2151.6(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.330
_cod_database_code               4021140
Allylic Alkylation versus Michael Induced Ring Closure: Chelated Enolates as Versatile Nucleophiles
Matthias Pohlman; Uli Kazmaier; Thomas Lindner; Journal of Organic Chemistry 69 (2004) 6909–6912; doi:10.1021/jo049036q

data_4021141
_publ_section_title
;
 Allylic Alkylation versus Michael Induced Ring Closure:
 Chelated Enolates as Versatile Nucleophiles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6909
_journal_page_last               6912
_journal_paper_doi               10.1021/jo049036q
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C10 H10 F3 N O7'
_chemical_formula_weight         313.19
_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                98.61(3)
_cell_angle_beta                 96.12(3)
_cell_angle_gamma                94.06(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1390(10)
_cell_length_b                   7.3910(10)
_cell_length_c                   16.684(3)
_cell_measurement_temperature    293(2)
_cell_volume                     620.55(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.676
_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_database_code               4021141
A New Protocol for the One-Pot Synthesis of Symmetrical Biaryls
Carl F. Nising; Ulrike K. Schmid; Martin Nieger; Stefan Bräse; Journal of Organic Chemistry 69 (2004) 6830–6833; doi:10.1021/jo0490393

data_4021142
_publ_section_title
;
 A New Protocol for the One-Pot Synthesis of Symmetrical Biaryls
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6830
_journal_page_last               6833
_journal_paper_doi               10.1021/jo0490393
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C20 H22 O6'
_chemical_formula_sum            'C20 H22 O6'
_chemical_formula_weight         358.38
_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                 100.936(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6283(5)
_cell_length_b                   8.0588(3)
_cell_length_c                   13.8592(6)
_cell_measurement_temperature    123(2)
_cell_volume                     1713.80(11)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.389
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021142
Stereoselective Synthesis of P-Chiral Phosphorus Compounds from N-tert-Butoxycarbonyl Amino Acids
William H. Hersh; Lauren Klein; Louis J. Todaro; Journal of Organic Chemistry 69 (2004) 7355–7358; doi:10.1021/jo049057k

data_4021143
_publ_section_title
;
 Stereoselective Synthesis of P-Chiral Phosphorus Compounds
 from N-tert-Butoxycarbonyl Amino Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7355
_journal_page_last               7358
_journal_paper_doi               10.1021/jo049057k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         C16H22NO4P
_chemical_formula_sum            'C16 H22 N O4 P'
_chemical_formula_weight         323.32
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.185(6)
_cell_length_b                   6.2010(12)
_cell_length_c                   9.1690(18)
_cell_measurement_temperature    295(2)
_cell_volume                     1818.6(6)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.181
_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      'C 2'
_cod_database_code               4021143
Stereoselective Synthesis of Allyl-C-mannosyl Compounds: Use of a Temporary Silicon Connection in Intramolecular Allylation Strategies with Allylsilanes
Julien Beignet; James Tiernan; Chang H. Woo; Benson M. Kariuki; Liam R. Cox; Journal of Organic Chemistry 69 (2004) 6341–6356; doi:10.1021/jo049061w

data_4021144
_publ_section_title
;
 Stereoselective Synthesis of Allyl-C-mannosyl Compounds:
 Use of a Temporary Silicon Connection in
 Intramolecular Allylation Strategies with Allylsilanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6341
_journal_page_last               6356
_journal_paper_doi               10.1021/jo049061w
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C15 H22 O10'
_chemical_formula_sum            'C15 H22 O10'
_chemical_formula_weight         362.33
_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                   5.73530(10)
_cell_length_b                   9.29410(10)
_cell_length_c                   34.0620(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1815.66(5)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.325
_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               4021144
Stereoselective Synthesis of Allyl-C-mannosyl Compounds: Use of a Temporary Silicon Connection in Intramolecular Allylation Strategies with Allylsilanes
Julien Beignet; James Tiernan; Chang H. Woo; Benson M. Kariuki; Liam R. Cox; Journal of Organic Chemistry 69 (2004) 6341–6356; doi:10.1021/jo049061w

data_4021145
_publ_section_title
;
 Stereoselective Synthesis of Allyl-C-mannosyl Compounds:
 Use of a Temporary Silicon Connection in
 Intramolecular Allylation Strategies with Allylsilanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6341
_journal_page_last               6356
_journal_paper_doi               10.1021/jo049061w
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H34 O7, 0.125(C4 H10 O)'
_chemical_formula_sum            'C30.5 H35.25 O7.125'
_chemical_formula_weight         515.84
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.433(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5623(15)
_cell_length_b                   13.0870(12)
_cell_length_c                   24.018(2)
_cell_measurement_temperature    296(2)
_cell_volume                     5785.5(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.184
_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      'C 2'
_cod_original_formula_sum        'C30.50 H35.25 O7.125'
_cod_database_code               4021145