LMucko/crystallography-open-database huggingface dataset:
Cryptands, Powerful Hosts for Paraquat Derivatives
Feihe Huang; Karen A. Switek; Lev N. Zakharov; Frank R. Fronczek; Carla Slebodnick; Matthew Lam; James A. Golen; William S. Bryant; Philip E. Mason; Arnold L. Rheingold; Ashraf-Khorassani, Mehdi; Harry W. Gibson; Journal of Organic Chemistry 70 (2005) 3231–3241; doi:10.1021/jo050187i

data_4020248
_publ_section_title
;
 Cryptands, Powerful Hosts for Paraquat Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3231
_journal_page_last               3241
_journal_paper_doi               10.1021/jo050187i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C37 H45 N O14'
_chemical_formula_weight         727.74
_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                90.00
_cell_angle_beta                 96.030(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.688(3)
_cell_length_b                   11.184(2)
_cell_length_c                   18.034(5)
_cell_measurement_temperature    241(2)
_cell_volume                     3547.9(18)
_diffrn_ambient_temperature      241(2)
_exptl_crystal_density_diffrn    1.362
_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               4020248
Cryptands, Powerful Hosts for Paraquat Derivatives
Feihe Huang; Karen A. Switek; Lev N. Zakharov; Frank R. Fronczek; Carla Slebodnick; Matthew Lam; James A. Golen; William S. Bryant; Philip E. Mason; Arnold L. Rheingold; Ashraf-Khorassani, Mehdi; Harry W. Gibson; Journal of Organic Chemistry 70 (2005) 3231–3241; doi:10.1021/jo050187i

data_4020249
_publ_section_title
;
 Cryptands, Powerful Hosts for Paraquat Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3231
_journal_page_last               3241
_journal_paper_doi               10.1021/jo050187i
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration .
_chemical_formula_moiety         ' C58 H77 F12 N3 O17 P2 '
_chemical_formula_sum            'C58 H77 F12 N3 O17 P2'
_chemical_formula_weight         1378.18
_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                90.0
_cell_angle_beta                 95.423(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.9159(17)
_cell_length_b                   21.217(2)
_cell_length_c                   21.768(2)
_cell_measurement_temperature    100
_cell_volume                     6398.3(12)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.431
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              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/c'
_cod_original_formula_sum        ' C58 H77 F12 N3 O17 P2 '
_cod_database_code               4020249
Cryptands, Powerful Hosts for Paraquat Derivatives
Feihe Huang; Karen A. Switek; Lev N. Zakharov; Frank R. Fronczek; Carla Slebodnick; Matthew Lam; James A. Golen; William S. Bryant; Philip E. Mason; Arnold L. Rheingold; Ashraf-Khorassani, Mehdi; Harry W. Gibson; Journal of Organic Chemistry 70 (2005) 3231–3241; doi:10.1021/jo050187i

data_4020250
_publ_section_title
;
 Cryptands, Powerful Hosts for Paraquat Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3231
_journal_page_last               3241
_journal_paper_doi               10.1021/jo050187i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C46.5 H63 F6 N4 O13.5 P'
_chemical_formula_weight         1038.98
_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                87.7590(10)
_cell_angle_beta                 82.5240(10)
_cell_angle_gamma                72.6750(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3991(6)
_cell_length_b                   13.6159(8)
_cell_length_c                   19.3423(12)
_cell_measurement_temperature    218(2)
_cell_volume                     2592.3(3)
_diffrn_ambient_temperature      218(2)
_exptl_crystal_density_diffrn    1.331
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C46.50 H63 F6 N4 O13.50 P'
_cod_database_code               4020250
Cryptands, Powerful Hosts for Paraquat Derivatives
Feihe Huang; Karen A. Switek; Lev N. Zakharov; Frank R. Fronczek; Carla Slebodnick; Matthew Lam; James A. Golen; William S. Bryant; Philip E. Mason; Arnold L. Rheingold; Ashraf-Khorassani, Mehdi; Harry W. Gibson; Journal of Organic Chemistry 70 (2005) 3231–3241; doi:10.1021/jo050187i

data_4020251
_publ_section_title
;
 Cryptands, Powerful Hosts for Paraquat Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3231
_journal_page_last               3241
_journal_paper_doi               10.1021/jo050187i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety
'C37 H48 O13, C3 H6 O, C12 H14 N2 2+, 2(P F6 1-)'
_chemical_formula_sum            'C52 H68 F12 N2 O14 P2'
_chemical_formula_weight         1234.03
_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                 90.307(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.871(3)
_cell_length_b                   23.066(5)
_cell_length_c                   20.450(6)
_cell_measurement_temperature    100
_cell_volume                     5599.5(25)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.464
_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               4020251
Cryptands, Powerful Hosts for Paraquat Derivatives
Feihe Huang; Karen A. Switek; Lev N. Zakharov; Frank R. Fronczek; Carla Slebodnick; Matthew Lam; James A. Golen; William S. Bryant; Philip E. Mason; Arnold L. Rheingold; Ashraf-Khorassani, Mehdi; Harry W. Gibson; Journal of Organic Chemistry 70 (2005) 3231–3241; doi:10.1021/jo050187i

data_4020252
_publ_section_title
;
 Cryptands, Powerful Hosts for Paraquat Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3231
_journal_page_last               3241
_journal_paper_doi               10.1021/jo050187i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         '2C36H46O12 . 3C3H6O. 2.93H2O'
_chemical_formula_sum            'C81 H115.86 O29.93'
_chemical_formula_weight         1568.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.096(9)
_cell_angle_beta                 83.239(10)
_cell_angle_gamma                84.292(9)
_cell_formula_units_Z            2
_cell_length_a                   10.7938(13)
_cell_length_b                   20.2260(19)
_cell_length_c                   21.431(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4137.6(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.259
_cod_database_code               4020252
Efraín Barragán; Horacio F. Olivo; Moisés Romero-Ortega; Seth Sarduy; Journal of Organic Chemistry 70 (2005) 4214–4217; doi:10.1021/jo050188a

data_4020253
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4214
_journal_page_last               4217
_journal_paper_doi               10.1021/jo050188a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H26 N2 O2 S2'
_chemical_formula_sum            'C21 H26 N2 O2 S2'
_chemical_formula_weight         402.56
_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                 92.559(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2195(11)
_cell_length_b                   7.1810(7)
_cell_length_c                   12.8680(13)
_cell_measurement_temperature    190(2)
_cell_volume                     1035.71(18)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.291
_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               4020253
Efraín Barragán; Horacio F. Olivo; Moisés Romero-Ortega; Seth Sarduy; Journal of Organic Chemistry 70 (2005) 4214–4217; doi:10.1021/jo050188a

data_4020254
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4214
_journal_page_last               4217
_journal_paper_doi               10.1021/jo050188a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C28 H40 N2 O3 S2 Si'
_chemical_formula_sum            'C28 H40 N2 O3 S2 Si'
_chemical_formula_weight         544.83
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                75.160(5)
_cell_angle_beta                 79.807(5)
_cell_angle_gamma                67.272(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7798(8)
_cell_length_b                   9.7832(10)
_cell_length_c                   11.1085(11)
_cell_measurement_temperature    190(2)
_cell_volume                     750.93(13)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.205
_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               4020254
Shigekazu Ito; Hiromichi Jin; Shigeo Kimura; Masaaki Yoshifuji; Journal of Organic Chemistry 70 (2005) 3537–3541; doi:10.1021/jo050195z

data_4020255
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3537
_journal_page_last               3541
_journal_paper_doi               10.1021/jo050195z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C44 H76 P2 Si2'
_chemical_formula_weight         723.20
_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                70.01(2)
_cell_angle_beta                 87.85(2)
_cell_angle_gamma                83.46(2)
_cell_formula_units_Z            8
_cell_length_a                   13.963(3)
_cell_length_b                   22.947(4)
_cell_length_c                   31.616(5)
_cell_measurement_temperature    293
_cell_volume                     9458(3)
_exptl_crystal_density_diffrn    1.016
_cod_original_formula_sum        'C44 H76 P2 Si2 '
_cod_database_code               4020255
Shigekazu Ito; Hiromichi Jin; Shigeo Kimura; Masaaki Yoshifuji; Journal of Organic Chemistry 70 (2005) 3537–3541; doi:10.1021/jo050195z

data_4020256
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3537
_journal_page_last               3541
_journal_paper_doi               10.1021/jo050195z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C50 H88 P2 Si2 '
_chemical_formula_sum            'C50 H88 P2 Si2'
_chemical_formula_weight         807.36
_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                95.069(1)
_cell_angle_beta                 107.446(4)
_cell_angle_gamma                81.572(4)
_cell_formula_units_Z            2
_cell_length_a                   15.2131(8)
_cell_length_b                   16.864(2)
_cell_length_c                   10.598(1)
_cell_measurement_temperature    143
_cell_volume                     2563.1(4)
_exptl_crystal_density_diffrn    1.046
_cod_original_formula_sum        'C50 H88 P2 Si2 '
_cod_database_code               4020256
Shigekazu Ito; Hiromichi Jin; Shigeo Kimura; Masaaki Yoshifuji; Journal of Organic Chemistry 70 (2005) 3537–3541; doi:10.1021/jo050195z

data_4020257
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3537
_journal_page_last               3541
_journal_paper_doi               10.1021/jo050195z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C46 H82 P2 Si2 '
_chemical_formula_sum            'C46 H82 P2 Si2'
_chemical_formula_weight         753.27
_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                 100.309(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.650(1)
_cell_length_b                   16.920(2)
_cell_length_c                   27.253(1)
_cell_measurement_temperature    130
_cell_volume                     4831.7(7)
_exptl_crystal_density_diffrn    1.035
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C46 H82 P2 Si2 '
_cod_database_code               4020257
Shigekazu Ito; Hiromichi Jin; Shigeo Kimura; Masaaki Yoshifuji; Journal of Organic Chemistry 70 (2005) 3537–3541; doi:10.1021/jo050195z

data_4020258
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3537
_journal_page_last               3541
_journal_paper_doi               10.1021/jo050195z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C44 H78 P2 Si2 '
_chemical_formula_sum            'C44 H78 P2 Si2'
_chemical_formula_weight         725.22
_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                 94.8471(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5921(5)
_cell_length_b                   14.9698(6)
_cell_length_c                   29.559(1)
_cell_measurement_temperature    296
_cell_volume                     4670.1(4)
_exptl_crystal_density_diffrn    1.031
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C44 H78 P2 Si2 '
_cod_database_code               4020258
Manuela Tosin; Colin O'Brien; Geraldine M. Fitzpatrick; Helge Müller-Bunz; W. Kenneth Glass; Paul V. Murphy; Journal of Organic Chemistry 70 (2005) 4096–4106; doi:10.1021/jo0501994

data_4020259
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4096
_journal_page_last               4106
_journal_paper_doi               10.1021/jo0501994
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C18 H19 Br N4 O8'
_chemical_formula_weight         499.28
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7529(7)
_cell_length_b                   11.7529(7)
_cell_length_c                   15.9649(19)
_cell_measurement_temperature    100(2)
_cell_volume                     2205.2(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.504
_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               4020259
Manuela Tosin; Colin O'Brien; Geraldine M. Fitzpatrick; Helge Müller-Bunz; W. Kenneth Glass; Paul V. Murphy; Journal of Organic Chemistry 70 (2005) 4096–4106; doi:10.1021/jo0501994

data_4020260
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4096
_journal_page_last               4106
_journal_paper_doi               10.1021/jo0501994
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_sum            'C18 H20 N4 O8'
_chemical_formula_weight         420.38
_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                   8.1212(7)
_cell_length_b                   14.9889(12)
_cell_length_c                   15.8159(13)
_cell_measurement_temperature    113(2)
_cell_volume                     1925.2(3)
_diffrn_ambient_temperature      113(2)
_exptl_crystal_density_diffrn    1.450
_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               4020260
Manuela Tosin; Paul V. Murphy; Journal of Organic Chemistry 70 (2005) 4107–4117; doi:10.1021/jo050200z

data_4020261
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4107
_journal_page_last               4117
_journal_paper_doi               10.1021/jo050200z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C32 H38 N8 O16'
_chemical_formula_weight         790.70
_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                   11.977(2)
_cell_length_b                   15.047(3)
_cell_length_c                   21.319(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3842.2(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      0
_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               4020261
Satoru Hiroto; Atsuhiro Osuka; Journal of Organic Chemistry 70 (2005) 4054–4058; doi:10.1021/jo0502192

data_4020262
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4054
_journal_page_last               4058
_journal_paper_doi               10.1021/jo0502192
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C153 H189 Cl3 N16 Zn4'
_chemical_formula_sum            'C153 H189 Cl3 N16 Zn4'
_chemical_formula_weight         2620.03
_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                105.17(7)
_cell_angle_beta                 93.96(9)
_cell_angle_gamma                103.58(9)
_cell_formula_units_Z            2
_cell_length_a                   17.509(18)
_cell_length_b                   17.694(17)
_cell_length_c                   23.43(2)
_cell_measurement_temperature    123(2)
_cell_volume                     6745(11)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.290
_cod_database_code               4020262