LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052935r

data_4100201
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052935r
_journal_year                    2005
_chemical_formula_sum            'C11 H12 Br N O3'
_chemical_formula_weight         286.13
_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                   5.574(3)
_cell_length_b                   7.673(4)
_cell_length_c                   27.770(13)
_cell_measurement_temperature    213(2)
_cell_volume                     1187.7(9)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.600
_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               4100201
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053202+

data_4100202
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053202+
_journal_year                    2005
_chemical_formula_sum            'C45 H103 Si7'
_chemical_formula_weight         840.90
_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                87.916(3)
_cell_angle_beta                 76.263(3)
_cell_angle_gamma                60.692(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2340(6)
_cell_length_b                   13.3300(7)
_cell_length_c                   18.3840(9)
_cell_measurement_temperature    120.0(1)
_cell_volume                     2734.9(2)
_diffrn_ambient_temperature      120.0(1)
_exptl_crystal_density_diffrn    1.021
_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               4100202
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053202+

data_4100203
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053202+
_journal_year                    2005
_chemical_formula_sum            'C95 H151 B F16 Si10'
_chemical_formula_weight         1888.87
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.6400(3)
_cell_length_b                   13.6490(10)
_cell_length_c                   20.0090(17)
_cell_measurement_temperature    120.0(1)
_cell_volume                     10825.8(12)
_diffrn_ambient_temperature      120.0(1)
_exptl_crystal_density_diffrn    1.159
_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               4100203
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0512879

data_4100204
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512879
_journal_year                    2005
_chemical_formula_sum            'C26 H45 Ga6 N4 O42 P9 Zn3'
_chemical_formula_weight         1978.82
_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                 109.851(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.746(2)
_cell_length_b                   13.5846(8)
_cell_length_c                   14.3291(9)
_cell_measurement_temperature    293(2)
_cell_volume                     5629.3(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.335
_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/c'
_cod_database_code               4100204
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0512879

data_4100205
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512879
_journal_year                    2005
_chemical_formula_sum            'C26 H45 Ga6 N4 O42 P9 Zn3'
_chemical_formula_weight         1978.82
_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                 109.733(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.748(6)
_cell_length_b                   13.534(3)
_cell_length_c                   14.310(3)
_cell_measurement_temperature    297(2)
_cell_volume                     5605(2)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    2.345
_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/c'
_cod_database_code               4100205
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053497r

data_4100206
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053497r
_journal_year                    2005
_chemical_formula_sum            'C84.5 H111 N3 O3.5 U'
_chemical_formula_weight         1462.79
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                74.4450(10)
_cell_angle_beta                 74.4450(10)
_cell_angle_gamma                74.4450(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0236(10)
_cell_length_b                   16.0236(10)
_cell_length_c                   16.0236(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3732.0(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.302
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R 3'
_cod_original_formula_sum        'C84.50 H111 N3 O3.50 U'
_cod_database_code               4100206
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053497r

data_4100207
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053497r
_journal_year                    2005
_chemical_formula_sum            'C28 H37 N1.5 O U0.33'
_chemical_formula_weight         489.93
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                73.850(2)
_cell_angle_beta                 73.850(2)
_cell_angle_gamma                73.850(2)
_cell_formula_units_Z            6
_cell_length_a                   16.1204(17)
_cell_length_b                   16.1204(17)
_cell_length_c                   16.1204(17)
_cell_measurement_temperature    293(2)
_cell_volume                     3772.4(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.294
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3'
_cod_original_formula_sum        'C28 H37 N1.50 O U0.33'
_cod_database_code               4100207
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja053497r

data_4100208
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053497r
_journal_year                    2005
_chemical_formula_moiety         'C55 H86 N3 O4 U, C6 H14'
_chemical_formula_structural     '(C51 H78 N3 O3 U)(C4 H8 O), C6 H14'
_chemical_formula_sum            'C61 H100 N3 O4 U'
_chemical_formula_weight         71.91
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.6121(11)
_cell_length_b                   27.6121(11)
_cell_length_c                   31.7727(18)
_cell_measurement_temperature    293(2)
_cell_volume                     24224.4(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.291
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

    Fixing the Z value (262 -> 16), updating _chemical_formula_sum to
    a sensible value consistent with the new Z and adding
    _chemical_formula_moiety and _chemical_formula_structural.

    Saulius Gra\<zulis
    2014-10-27
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4100208
A Sterically Congested in-Methylcyclophane
Song, Qiuling; Ho, Douglas M.; Pascal Jr.; Robert A.; Journal of the American Chemical Society  (2005) –; doi:

data_4100209
_publ_section_title
;
A Sterically Congested in-Methylcyclophane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_iupac          'C33 H28 O6 S3 . 2.5(C2 H6 O)'
_chemical_formula_moiety         'C33 H28 O6 S3, 2.5(C2 H6 O)'
_chemical_formula_structural     '(C33 H28 O6 S3) 2.5(C2 H6 O)'
_chemical_formula_sum            'C38 H43 O8.5 S3'
_chemical_formula_weight         731.90
_chemical_melting_point_gt       673.15
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   13.7443(2)
_cell_length_b                   13.7443(2)
_cell_length_c                   60.7777(2)
_cell_measurement_temperature    220(2)
_cell_volume                     9943.1(2)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.467
_refine_diff_density_rms         0.054
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>400\%' was changed to
'673.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C38 H43 O8.50 S3'
_cod_database_code               4100209
Kogut, E.; Wiencko, H. L.; Zhang, L; Cordeau, D. E.; Warren, T. H.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0533186

data_4100210
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0533186
_journal_year                    2005
_chemical_formula_sum            'C28 H34 N3 Ni'
_chemical_formula_weight         471.29
_chemical_name_common            {Me2NN]Ni(2,4-lutidine)
_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                 100.581(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.822(3)
_cell_length_b                   16.400(5)
_cell_length_c                   17.952(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2553.2(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.226
_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               4100210
Kogut, E.; Wiencko, H. L.; Zhang, L.; Cordeau, D. E.;Warren, T. H.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0533186

data_4100211
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0533186
_journal_year                    2005
_chemical_formula_sum            'C30 H38 N3 Ni'
_chemical_formula_weight         499.34
_chemical_name_common            '[Me3NN]Ni(2,4-lutidine)'
_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                 106.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.544(4)
_cell_length_b                   14.664(2)
_cell_length_c                   16.550(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2684.0(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.236
_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               4100211
Kogut, E.; Wiencko, H. L.; Zhang, L; Cordeau, D. E.; Warren, T. H.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0533186

data_4100212
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0533186
_journal_year                    2005
_chemical_formula_sum            'C52 H65 N5 Ni2'
_chemical_formula_weight         877.51
_chemical_name_common            {[Me2NN]Ni}2(m-NAd)
_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                 98.613(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.749(4)
_cell_length_b                   15.625(7)
_cell_length_c                   33.698(15)
_cell_measurement_temperature    173(2)
_cell_volume                     5596(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.042
_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               4100212
Kogut, E.; Wiencko, H. L.; Zhang, L.; Cordeau, D. E.; Warren, Timothy H.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0533186

data_4100213
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0533186
_journal_year                    2005
_chemical_formula_sum            'C33 H44 N3 Ni'
_chemical_formula_weight         541.42
_chemical_name_common            '[Me3NN]Ni=NAd'
_space_group_IT_number           62
_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                   17.0088(11)
_cell_length_b                   9.2319(6)
_cell_length_c                   19.0881(12)
_cell_measurement_temperature    173(2)
_cell_volume                     2997.3(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.200
_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               4100213
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0533186

data_4100214
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0533186
_journal_year                    2005
_chemical_formula_sum            'C43 H54 Co N3 Ni'
_chemical_formula_weight         730.53
_chemical_name_common            '[Me3NN]Ni-NAd(h4-C5H5CoCp)'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9909(9)
_cell_length_b                   29.777(2)
_cell_length_c                   11.2275(9)
_cell_measurement_temperature    173(2)
_cell_volume                     3674.5(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.321
_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               4100214
Kogut, E.; Wiencko, H. L.; Zhang, L.; Cordeau, D. E.; Warren, T. H.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0533186

data_4100215
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0533186
_journal_year                    2005
_chemical_formula_sum            'C33 H45 N3 Ni'
_chemical_formula_weight         542.43
_chemical_name_common            '[Me3NN]Ni-NHAd'
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.992(6)
_cell_length_b                   25.992(6)
_cell_length_c                   10.506(3)
_cell_measurement_temperature    273(2)
_cell_volume                     7098(3)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.015
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               4100215
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0537068

data_4100216
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0537068
_journal_year                    2005
_chemical_formula_sum            'C48 H55 N O10'
_chemical_formula_weight         805.86
_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                 95.89(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5520(3)
_cell_length_b                   38.4430(3)
_cell_length_c                   8.8450(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2216.11(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.194
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100216