LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2006) –; doi:

data_4101150
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C21 H25 B N O4.5'
_chemical_formula_weight         374.23
_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                 107.395(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.596(2)
_cell_length_b                   8.7123(5)
_cell_length_c                   14.2628(12)
_cell_measurement_temperature    153(2)
_cell_volume                     3983.8(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.248
_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_original_formula_sum        'C21 H25 B N O4.50'
_cod_database_code               4101150
Molecular Recognition of Primary Amines by Three-Point Binding with Boron-Containing Host Molecules
Reetz, Manfred T.; Niemeyer, Christof M.; Hermes, Marcus; Goddard, Richard; Angewandte Chemie, International Edition in English 31 (1992) 1017–1019; doi:10.1002/anie.199210171

data_4101151
_publ_section_title
;
 Molecular Recognition of Primary Amines by Three-Point Binding with
 Boron-Containing Host Molecules
;
_journal_coden_ASTM              ACIEAY
_journal_issue                   8
_journal_name_full
;
 Angewandte Chemie, International Edition in English
;
_journal_page_first              1017
_journal_page_last               1019
_journal_paper_doi               10.1002/anie.199210171
_journal_volume                  31
_journal_year                    1992
_chemical_formula_moiety         'C29 H36 B1 N1 O7,0.5(C7 H8)'
_chemical_formula_sum            'C32.5 H40 B N O7'
_space_group_IT_number           2
_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                67.66(1)
_cell_angle_beta                 73.60(1)
_cell_angle_gamma                87.29(1)
_cell_formula_units_Z            2
_cell_length_a                   10.648(1)
_cell_length_b                   11.760(1)
_cell_length_c                   13.755(2)
_cell_volume                     1524.811
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.24
_cod_original_formula_sum        'C32.5 H40 B1 N1 O7'
_cod_database_code               4101151
Jesse L. C. Rowsell; Omar M. Yaghi; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja056639q

data_4101152
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056639q
_journal_year                    2006
_chemical_formula_moiety         'C24 H6 O13 S6 Zn4'
_chemical_formula_structural     'Zn4 O (C8 H2 O4 S2)3'
_chemical_formula_sum            'C24 H6 O13 S6 Zn4'
_chemical_formula_weight         956.13
_chemical_name_common            IRMOF-20
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.184(3)
_cell_length_b                   29.184(3)
_cell_length_c                   29.184(3)
_cell_measurement_temperature    258(2)
_cell_volume                     24856(4)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    0.511
_cod_original_sg_symbol_Hall     -F423
_cod_database_code               4101152
Miao, Qian; Chi, Xiaoliu; Zeis, Roswitha; Lefenfeld, Michael; Kloc, Christian; Siegrist, Theo; Steigerwald, Michael; Nuckolls, Colin; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0570786

data_4101153
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0570786
_journal_year                    2006
_chemical_formula_moiety         'C28 H16 S2.75'
_chemical_formula_sum            'C28 H16 S2.75'
_chemical_formula_weight         440.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.014(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5561(8)
_cell_length_b                   17.312(2)
_cell_length_c                   8.2565(9)
_cell_measurement_temperature    293
_cell_volume                     1074.1(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.362
_oxford_refine_ls_scale          1.76(2)
_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/a'
_cod_database_code               4101153
Miao, Qian; Chi, Xiaoliu; Zeis, Roswitha; Lefenfeld, Michael; Kloc, Christian; Siegrist, Theo; Steigerwald, Michael; Nuckolls, Colin; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0570786

data_4101154
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0570786
_journal_year                    2006
_chemical_formula_moiety         'C41 H27'
_chemical_formula_sum            'C41 H27'
_chemical_formula_weight         519.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.616(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.284(8)
_cell_length_b                   6.462(2)
_cell_length_c                   21.078(5)
_cell_measurement_temperature    293
_cell_volume                     5560(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.242
_oxford_refine_ls_scale          0.585(3)
_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               4101154
Organization of Acenes with a Cruciform Assembly Motif
Miao, Qian; Chi, Xiaoliu; Zeis, Roswitha; Lefenfeld, Michael; Kloc, Christian; Siegrist, Theo; Steigerwald, Michael; Nuckolls, Colin; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0570786

data_4101155
_publ_section_title
;
 Organization of Acenes with a Cruciform Assembly Motif
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0570786
_journal_year                    2006
_chemical_formula_moiety         'C46 H30'
_chemical_formula_sum            'C46 H30'
_chemical_formula_weight         582.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.755(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.8621(15)
_cell_length_b                   8.0786(4)
_cell_length_c                   16.0279(9)
_cell_measurement_temperature    293
_cell_volume                     3221.4(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.201
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4101155
Organization of Acenes with a Cruciform Assembly Motif
Miao, Qian; Chi, Xiaoliu; Zeis, Roswitha; Lefenfeld, Michael; Kloc, Christian; Siegrist, Theo; Steigerwald, Michael; Nuckolls, Colin; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0570786

data_4101156
_publ_section_title
;
 Organization of Acenes with a Cruciform Assembly Motif
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0570786
_journal_year                    2006
_chemical_formula_moiety         'C34 H22'
_chemical_formula_sum            'C34 H22'
_chemical_formula_weight         430.55
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.021(4)
_cell_angle_beta                 90.022(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5345(8)
_cell_length_b                   15.5352(9)
_cell_length_c                   19.5287(8)
_cell_measurement_temperature    293
_cell_volume                     4712.9(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.214
_cod_database_code               4101156
Miao, Qian; Chi, Xiaoliu; Zeis, Roswitha; Lefenfeld, Michael; Kloc, Christian; Siegrist, Theo; Steigerwald, Michael; Nuckolls, Colin; Journal of the American Chemical Society  (2006) –; doi:

data_4101157
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C58 H38'
_chemical_formula_sum            'C58 H38'
_chemical_formula_weight         734.94
_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                95.660(9)
_cell_angle_beta                 96.600(9)
_cell_angle_gamma                104.520(10)
_cell_formula_units_Z            1
_cell_length_a                   6.1995(7)
_cell_length_b                   11.0201(13)
_cell_length_c                   14.7000(15)
_cell_measurement_temperature    293
_cell_volume                     957.25(19)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.275
_oxford_refine_ls_scale          2.702(9)
_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               4101157
; Journal of the American Chemical Society  (2006) –; doi:

data_4101158
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C22 H30 N2 O2 S'
_chemical_formula_weight         386.54
_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                 96.176(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.435(2)
_cell_length_b                   12.833(5)
_cell_length_c                   25.451(9)
_cell_measurement_temperature    193(2)
_cell_volume                     2089.7(13)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      0
_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               4101158
Direct Observation of Insertion of Molecular Oxygen into a Palladium(II) Hydride Bond
Melanie C. Denney; Antonio G. DiPasquale; Karen I. Goldberg; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0562292

data_4101159
_publ_section_title
;
Direct Observation of Insertion of Molecular Oxygen into
a Palladium(II) Hydride Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0562292
_journal_year                    2006
_chemical_formula_moiety         'C24 H44 O2 P2 Pd'
_chemical_formula_sum            'C24 H44 O2 P2 Pd'
_chemical_formula_weight         532.95
_chemical_name_common            (tBuPCP)PdOOH
_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                79.9835(13)
_cell_angle_beta                 85.0292(12)
_cell_angle_gamma                84.0344(18)
_cell_formula_units_Z            2
_cell_length_a                   7.82230(20)
_cell_length_b                   12.12380(40)
_cell_length_c                   13.68000(50)
_cell_measurement_temperature    130(2)
_cell_volume                     1267.55(7)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.396
_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               4101159
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0565976

data_4101160
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0565976
_journal_year                    2006
_chemical_formula_sum            'C22 H26 Cl8 Ir2 K2 N6 O2 S2'
_chemical_formula_weight         1216.8
_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                 115.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.548(4)
_cell_length_b                   6.8190(14)
_cell_length_c                   18.261(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1973.8(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    2.047
_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               4101160
N-Sulfonyloxy Carbamates as Reoxidants for the Tethered Aminohydroxylation Reaction
Donohoe, Timothy J.; Chughtai, Majid J.; Klauber, David J.; Griffin, David; Campbell, Andrew D.; Journal of the American Chemical Society 128 (2006) 2514–2515; doi:10.1021/ja057389g

data_4101161
_publ_section_title
;
 N-Sulfonyloxy Carbamates as Reoxidants for the Tethered Aminohydroxylation
 Reaction
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2514
_journal_page_last               2515
_journal_paper_doi               10.1021/ja057389g
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C13 H27 N3 O5 Os1'
_chemical_formula_sum            'C13 H27 N3 O5 Os'
_chemical_formula_weight         495.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.1267(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2420(2)
_cell_length_b                   9.6351(2)
_cell_length_c                   15.1197(2)
_cell_measurement_temperature    150
_cell_volume                     1729.48(5)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.903
_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        'C13 H27 N3 O5 Os1'
_cod_database_code               4101161
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057389g

data_4101162
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057389g
_journal_year                    2006
_chemical_formula_moiety         'C13 H15 N1 O4'
_chemical_formula_sum            'C13 H15 N O4'
_chemical_formula_weight         249.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.7363(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.5830(6)
_cell_length_b                   6.4530(2)
_cell_length_c                   14.3538(3)
_cell_measurement_temperature    230
_cell_volume                     2419.15(11)
_diffrn_ambient_temperature      230
_exptl_crystal_density_diffrn    1.369
_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_original_formula_sum        'C13 H15 N1 O4'
_cod_database_code               4101162
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057389g

data_4101163
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057389g
_journal_year                    2006
_chemical_formula_moiety         'C13 H27 N3 O5 Os1'
_chemical_formula_sum            'C13 H27 N3 O5 Os'
_chemical_formula_weight         495.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.8901(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7755(2)
_cell_length_b                   16.8230(4)
_cell_length_c                   10.3983(2)
_cell_measurement_temperature    150
_cell_volume                     1652.6
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.992
_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        'C13 H27 N3 O5 Os1'
_cod_database_code               4101163
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058066n

data_4101164
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058066n
_journal_year                    2006
_chemical_formula_moiety         'C64 H70 F6 N O4 P '
_chemical_formula_sum            'C64 H70 F6 N O4 P'
_chemical_formula_weight         1062.23
_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                90.0000
_cell_angle_beta                 91.600(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.797(3)
_cell_length_b                   21.064(4)
_cell_length_c                   20.183(5)
_cell_measurement_temperature    123.1
_cell_volume                     5439(2)
_exptl_crystal_density_diffrn    1.297
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C64 H70 F6 N O4 P '
_cod_database_code               4101164
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058066n

data_4101165
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058066n
_journal_year                    2006
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C59 H48 Cl6 I N'
_chemical_formula_sum            'C59 H48 Cl6 I N'
_chemical_formula_weight         1110.66
_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_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                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.717(2)
_cell_length_b                   12.918(3)
_cell_length_c                   31.470(6)
_cell_measurement_temperature    123.1
_cell_volume                     5170.1(18)
_exptl_crystal_density_diffrn    1.427
_cod_database_code               4101165