LMucko/crystallography-open-database huggingface dataset:
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101113
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C8 H5 N'
_chemical_formula_sum            'C8 H5 N'
_chemical_formula_weight         115.13
_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                 97.9080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7529(3)
_cell_length_b                   10.5673(6)
_cell_length_c                   11.9098(6)
_cell_measurement_temperature    100(2)
_cell_volume                     592.48(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.291
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101113
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101114
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C60 H40 N5'
_chemical_formula_sum            'C60 H40 N5'
_chemical_formula_weight         830.97
_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                98.6909(64)
_cell_angle_beta                 100.2214(64)
_cell_angle_gamma                91.7264(67)
_cell_formula_units_Z            2
_cell_length_a                   9.9254(12)
_cell_length_b                   12.4074(15)
_cell_length_c                   17.8883(20)
_cell_measurement_temperature    120(2)
_cell_volume                     2139.4(6)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.290
_cod_database_code               4101114
A New Strategy for Preparing Molecular Imaging and Therapy Agents Using Fluorine Rich (Fluorous) Soluble Supports
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0600375

data_4101115
_publ_section_title
;
A New Strategy for Preparing Molecular Imaging and Therapy Agents Using
Fluorine Rich (Fluorous) Soluble Supports
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0600375
_journal_year                    2006
_chemical_formula_sum            'C31 H17 F39 O2 Sn'
_chemical_formula_weight         1281.14
_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                99.056(6)
_cell_angle_beta                 95.239(8)
_cell_angle_gamma                95.683(7)
_cell_formula_units_Z            4
_cell_length_a                   10.961(4)
_cell_length_b                   15.643(6)
_cell_length_c                   25.006(10)
_cell_measurement_temperature    103(2)
_cell_volume                     4188(3)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    2.032
_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               4101115
Moon, Dohyun; Kang, Sangmi; Park, Jaejoon; Lee, Kyungjai; John, Rohith P.; Won, Hosik; Seong, Ki Hoon; Kim, Yang Sun; Kim, Ghyung Hwa; Rhee, Hakjune; Lah, Myoung Soo; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060051h

data_4101116
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060051h
_journal_year                    2006
_chemical_formula_sum            'C96 H72 Cl1.5 N27 O33 Pd3'
_chemical_formula_weight         2504.18
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.2132(16)
_cell_length_b                   28.2132(16)
_cell_length_c                   28.2132(16)
_cell_measurement_temperature    293(2)
_cell_volume                     22457(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.741
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 n -3 n'
_cod_original_formula_sum        'C96 H72 Cl1.50 N27 O33 Pd3'
_cod_database_code               4101116
Moon, Dohyun; Kang, Sangmi; Park, Jaejoon; Lee, Kyungjai; John, Rohith P.; Won, Hosik; Seong, Ki Hoon; Kim, Yang Sun; Kim, Ghyung Hwa; Rhee, Hakjune; Lah, Myoung Soo; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060051h

data_4101117
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060051h
_journal_year                    2006
_chemical_formula_sum            'C216 H192 N48 O24 Pd6'
_chemical_formula_weight         4482.58
_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                60.638(2)
_cell_angle_beta                 60.6670(10)
_cell_angle_gamma                60.6350(10)
_cell_formula_units_Z            4
_cell_length_a                   39.1795(19)
_cell_length_b                   39.9607(15)
_cell_length_c                   39.9519(18)
_cell_measurement_temperature    100(2)
_cell_volume                     44876(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    0.663
_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               4101117
Structure and Bonding in Yb4MgGe4: Yb2+/Yb3+ Mixed-Valency and Charge-Ordering
Tobash, Paul H.; Bobev, Svilen; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0601383

data_4101118
_publ_section_title
;
Structure and Bonding in Yb4MgGe4:  Yb2+/Yb3+
Mixed-Valency and Charge-Ordering
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0601383
_journal_year                    2006
_chemical_formula_moiety         'Ge4 Mg0.96 Yb4.04'
_chemical_formula_sum            'Ge4 Mg0.96 Yb4.04'
_chemical_formula_weight         1012.78
_chemical_name_common            Yb4MgGe4
_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                   7.133(3)
_cell_length_b                   14.737(6)
_cell_length_c                   7.681(3)
_cell_measurement_temperature    120(2)
_cell_volume                     807.4(6)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    8.331
_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               4101118
Structure and Bonding in Yb4MgGe4: Yb2+/Yb3+ Mixed-Valency and Charge-Ordering
Tobash, Paul H.; Bobev, Svilen; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0601383

data_4101119
_publ_section_title
;
Structure and Bonding in Yb4MgGe4:  Yb2+/Yb3+
Mixed-Valency and Charge-Ordering
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0601383
_journal_year                    2006
_chemical_formula_moiety         'Ge4 Mg1.24 Yb3.76'
_chemical_formula_sum            'Ge4 Mg1.24 Yb3.76'
_chemical_formula_weight         971.13
_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                   7.101(3)
_cell_length_b                   14.649(6)
_cell_length_c                   7.640(3)
_cell_measurement_temperature    120(2)
_cell_volume                     794.6(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    8.118
_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               4101119
Structure and Bonding in Yb4MgGe4: Yb2+/Yb3+ Mixed-Valency and Charge-Ordering
Tobash, Paul H.; Bobev, Svilen; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0601383

data_4101120
_publ_section_title
;
Structure and Bonding in Yb4MgGe4:  Yb2+/Yb3+
Mixed-Valency and Charge-Ordering
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0601383
_journal_year                    2006
_chemical_formula_moiety         'Ge4 Mg1.55 Yb3.45'
_chemical_formula_sum            'Ge4 Mg1.55 Yb3.45'
_chemical_formula_weight         925.03
_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                   7.0599(11)
_cell_length_b                   14.565(2)
_cell_length_c                   7.6248(12)
_cell_measurement_temperature    120(2)
_cell_volume                     784.1(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    7.836
_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               4101120
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060186n

data_4101121
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060186n
_journal_year                    2006
_chemical_formula_sum            'C20 H47 Fe N2 O S3'
_chemical_formula_weight         483.60
_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                 94.6700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2841(7)
_cell_length_b                   17.8887(13)
_cell_length_c                   14.9131(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2734.4(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.175
_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               4101121
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060186n

data_4101122
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060186n
_journal_year                    2006
_chemical_formula_sum            'C8 H18 Fe2 N4 O4 S2'
_chemical_formula_weight         410.07
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8365(10)
_cell_length_b                   12.5824(11)
_cell_length_c                   5.7587(5)
_cell_measurement_temperature    173(2)
_cell_volume                     805.57(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.691
_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/m'
_cod_database_code               4101122
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0602647

data_4101123
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0602647
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_sum            'C12 H4 O4'
_chemical_formula_weight         212.15
_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                   10.0583(3)
_cell_length_b                   5.8983(2)
_cell_length_c                   15.2143(4)
_cell_measurement_temperature    93(2)
_cell_volume                     902.62(5)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    1.561
_cod_database_code               4101123
A Stable Neutral Stannaaromatic Compound: Synthesis, Structure and Complexation of a Kinetically Stabilized 2-Stannanaphthalene
Yoshiyuki Mizuhata; Takahiro Sasamori; Nobuhiro Takeda; Norihiro Tokitoh; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057531d

data_4101124
_publ_section_title
;
A Stable Neutral Stannaaromatic Compound: Synthesis, Structure
and Complexation of a Kinetically Stabilized 2-Stannanaphthalene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057531d
_journal_year                    2006
_chemical_formula_moiety         'C40 H74 Si6 Sn'
_chemical_formula_sum            'C40 H74 Si6 Sn'
_chemical_formula_weight         842.24
_chemical_name_common            2-stannanaphthalene
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.4934(10)
_cell_angle_beta                 74.3341(12)
_cell_angle_gamma                63.548(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4261(3)
_cell_length_b                   13.0149(3)
_cell_length_c                   17.3641(6)
_cell_measurement_temperature    103(2)
_cell_volume                     2376.69(11)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.177
_cod_database_code               4101124
A Stable Neutral Stannaaromatic Compound: Synthesis, Structure and Complexation of a Kinetically Stabilized 2-Stannanaphthalene
Yoshiyuki Mizuhata; Takahiro Sasamori; Nobuhiro Takeda; Norihiro Tokitoh; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057531d

data_4101125
_publ_section_title
;
A Stable Neutral Stannaaromatic Compound: Synthesis, Structure
and Complexation of a Kinetically Stabilized 2-Stannanaphthalene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057531d
_journal_year                    2006
_chemical_formula_moiety         'C43 H74 Cr O3 Si6 Sn'
_chemical_formula_sum            'C43 H74 Cr O3 Si6 Sn'
_chemical_formula_weight         978.27
_chemical_name_common            2-stannanaphthalene_Cr_complex
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.6768(18)
_cell_angle_beta                 82.5522(15)
_cell_angle_gamma                82.2722(18)
_cell_formula_units_Z            2
_cell_length_a                   9.5178(4)
_cell_length_b                   13.1280(7)
_cell_length_c                   22.1764(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2685.5(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.210
_cod_database_code               4101125
Cara L. Nygren; Philip Coppens; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057768+

data_4101126
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057768+
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H24 Br N O4'
_chemical_formula_sum            'C23 H24 Br N O4'
_chemical_formula_weight         458.34
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   10.024(2)
_cell_length_b                   12.426(3)
_cell_length_c                   33.403(7)
_cell_measurement_temperature    90(2)
_cell_volume                     4160.7(14)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.463
_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               4101126
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0561082

data_4101127
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0561082
_journal_year                    2006
_chemical_formula_moiety         'C14 H18 O3 '
_chemical_formula_sum            'C14 H18 O3'
_chemical_formula_weight         234.29
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.0470(5)
_cell_length_b                   21.1758(6)
_cell_length_c                   13.6531(9)
_cell_measurement_temperature    173.1
_cell_volume                     2615.6(2)
_exptl_crystal_density_diffrn    1.190
_cod_original_formula_sum        'C14 H18 O3 '
_cod_database_code               4101127
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0561082

data_4101128
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0561082
_journal_year                    2006
_chemical_formula_moiety         'C12 H13 N O5 '
_chemical_formula_sum            'C12 H13 N O5'
_chemical_formula_weight         251.24
_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                90.0000
_cell_angle_beta                 94.8997(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.5842(7)
_cell_length_b                   11.6824(6)
_cell_length_c                   7.5787(3)
_cell_measurement_temperature    173.1
_cell_volume                     1198.31(10)
_exptl_crystal_density_diffrn    1.392
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H13 N O5 '
_cod_database_code               4101128