LMucko/crystallography-open-database huggingface dataset:
Crystal structure of silver chloride chromate (VI), Ag~3~ClCrO~4~
Curda, Jan; Peters, Eva Maria; Klein, Wilhelm; Jansen, Martin; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 180–180; doi:

data_8100983
_publ_section_title
;
Crystal structure of silver chloride chromate (VI), Ag~3~ClCrO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              180
_journal_page_last               180
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Ag3 Cl Cr O4'
_chemical_formula_sum            'Ag3 Cl Cr O4'
_chemical_formula_weight         475.06
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3889(5)
_cell_length_b                   7.3889(5)
_cell_length_c                   5.3065(3)
_cell_measurement_temperature    293(2)
_cell_volume                     289.71(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.446
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               8100983
Refinement of the crystal structure of heptasilver(I) tetraseleniogermanate (IV) selenide iodide, Ag~7~GeISe~5~
Aldon, Laurent; Belin, Renaud; Pontillon, Yves; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 181–182; doi:

data_8100984
_publ_section_title
;
Refinement of the crystal structure of heptasilver(I) tetraseleniogermanate
(IV) selenide iodide, Ag~7~GeISe~5~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              181
_journal_page_last               182
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Ag7 Ge I Se5'
_chemical_formula_sum            'Ag7 Ge I Se5'
_chemical_formula_weight         1349.80
_chemical_name_common
'Heptasilver(I)tetraseleniogermanate(IV) selenide iodide'
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9864(7)
_cell_length_b                   10.9864(7)
_cell_length_c                   10.9864(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1326.07(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.762
_exptl_crystal_density_meas      6.74
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (82 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100984
Crystal structure of dilead tritellurate (IV), Pb~2~Te~3~O~8~
Champarnaud-Mesjard, Jean-Claude; Thomas, Philippe; Colas-Dutreilh, Maggy; Oufkir, Abdelrhani; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 185–186; doi:

data_8100985
_publ_section_title
;
Crystal structure of dilead tritellurate (IV), Pb~2~Te~3~O~8~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              185
_journal_page_last               186
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     Pb2Te3O8
_chemical_formula_sum            'O8 Pb2 Te3'
_chemical_formula_weight         925.18
_chemical_name_common            'Dilead tritellurate IV'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   19.522(4)
_cell_length_b                   7.1210(10)
_cell_length_c                   18.813(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2615.3(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.049
_exptl_crystal_density_meas      7.03(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'Pb2 Te3 O8'
_cod_database_code               8100985
Crystal structure of dicesium lead hexaniobium octadecachloride, Cs~2~PbNb~6~Cl~18~
Gulo, Fakhili; Cordier, S.; Perrin, C.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 187–188; doi:

data_8100986
_publ_section_title
;Crystal structure of dicesium lead hexaniobium octadecachloride,
 Cs~2~PbNb~6~Cl~18~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              187
_journal_page_last               188
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Cs2 Pb Nb6 Cl18'
_chemical_formula_sum            'Cl18 Cs2 Nb6 Pb'
_chemical_formula_weight         1668.57
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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            3
_cell_length_a                   9.4710(10)
_cell_length_b                   9.4710(10)
_cell_length_c                   26.2360(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2038.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.078
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               8100986
Crystal structure of potassium dimagnesium disilicate hydroxide, K~1.3~ (Mg~0.95~Al~0.03~Cr~0.02~)~2~Si~2~O~6.4~(OH)~0.6~
Mancini, Franco; Harlow, George; Cahill, Cristopher L.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 189–190; doi:

data_8100987
_publ_section_title
;
Crystal structure of potassium dimagnesium disilicate hydroxide, K~1.3~
(Mg~0.95~Al~0.03~Cr~0.02~)~2~Si~2~O~6.4~(OH)~0.6~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               190
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural
'(K0.65)2 (Mg0.95 Cr0.03 Al0.02)2 Si2 O6.40 (OH)0. ...'
_chemical_formula_sum            'Al4 Cr4 H1.37 K2.63 Mg4 O14 Si4'
_chemical_formula_weight         589.60
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                120.000(2)
_cell_formula_units_Z            2
_cell_length_a                   5.0279(7)
_cell_length_b                   5.0279(8)
_cell_length_c                   13.2161(19)
_cell_measurement_temperature    293(2)
_cell_volume                     289.34(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.384
_cod_original_formula_sum        'K2.63 H1.37 (Mg,Al,Cr)4 O14 Si4'
_cod_database_code               8100987
Crystal structure of diindium digermanate, In~2~(Ge~2~O~7~)
Pfeifer, Andrea; Wartchow, Rudolf; Binnewies, Michael; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 191–192; doi:

data_8100988
_publ_section_title
;
Crystal structure of diindium digermanate, In~2~(Ge~2~O~7~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_page_last               192
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'In2 (Ge2 O7)'
_chemical_formula_sum            'Ge2 In2 O7'
_chemical_formula_weight         486.82
_chemical_name_common            'indium digermanate'
_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                 102.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.647(2)
_cell_length_b                   8.773(2)
_cell_length_c                   4.918(1)
_cell_measurement_temperature    300(2)
_cell_volume                     280.0(1)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    5.774
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               8100988
Refinement of the crystal structure of potassium dideuterium phosphate, KD~2~PO~4~
Kim, Shin Ae; Kang, Sung Kwon; Lee, Eun Kwang; Shim, Hae-Seop; Lee, Chang-Hee; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 193–194; doi:

data_8100989
_publ_section_title
;
Refinement of the crystal structure of potassium dideuterium phosphate, 
KD~2~PO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              193
_journal_page_last               194
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         KD2PO4
_chemical_formula_structural     'K D2 P O4'
_chemical_formula_sum            'D2 K O4 P'
_chemical_formula_weight         138.10
_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                 92.324(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1666(4)
_cell_length_b                   14.7117(10)
_cell_length_c                   7.4695(7)
_cell_measurement_temperature    293(2)
_cell_volume                     786.88(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.331
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100989
Crystal structure of (3aS,4S,5R)-4-trimethylsilyl-3a,4,5,6-tetrahydro- 3H-1,2,10b-triaza-benzo[e]azulen-5-ol, C~14~H~21~N~3~OSi
Ducray, Richard; Grosvalet, Laurent; Ciufolini, Marco A.; Perrin, Monique; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 347–348; doi:

data_8100990
_publ_section_title
;
Crystal structure of (3aS,4S,5R)-4-trimethylsilyl-3a,4,5,6-tetrahydro-
3H-1,2,10b-triaza-benzo[e]azulen-5-ol, C~14~H~21~N~3~OSi
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              347
_journal_page_last               348
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C14 H21 N3 O Si'
_chemical_formula_sum            'C14 H21 N3 O Si'
_chemical_formula_weight         275.43
_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                   7.9460(16)
_cell_length_b                   12.255(3)
_cell_length_c                   15.389(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1498.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.221
_cod_database_code               8100990
Crystal structure of (1aS,2S,3R)-2-trimethylsilyl-1a,2,3,4-tetrahydro- 1H-8b-aza-benzo[a]cyclopropa[c]cyclohepten-3-ol, C~14~H~21~NOSi
Ducray, Richard; Grosvalet, Laurent; Ciufolini, Marco A.; Perrin, Monique; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 349–350; doi:

data_8100991
_publ_section_title
;
Crystal structure of (1aS,2S,3R)-2-trimethylsilyl-1a,2,3,4-tetrahydro-
1H-8b-aza-benzo[a]cyclopropa[c]cyclohepten-3-ol, C~14~H~21~NOSi
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              349
_journal_page_last               350
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C14 H21 N O Si'
_chemical_formula_sum            'C14 H21 N O Si'
_chemical_formula_weight         246.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.360(2)
_cell_length_b                   9.0597(18)
_cell_length_c                   15.511(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1428.4(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.146
_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               8100991
Crystal structure of dilanthanum triadipate decahydrate, La~2~(C~6~H~8~O~4~)~3~ · 10H~2~O
Zheng, Yue-Qing; Zhou, Lin-Xia; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 351–352; doi:

data_8100992
_publ_section_title
;
Crystal structure of dilanthanum triadipate decahydrate, 
La~2~(C~6~H~8~O~4~)~3~ &#x00B7; 10H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              351
_journal_page_last               352
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Na2[Cu2 Cl2 (phen)2(O H)2](O H)2'
_chemical_formula_sum            'C18 H44 La2 O22'
_chemical_formula_weight         890.35
_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                68.000(10)
_cell_angle_beta                 84.470(10)
_cell_angle_gamma                62.050(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2490(10)
_cell_length_b                   9.8070(10)
_cell_length_c                   10.7300(10)
_cell_measurement_temperature    293(2)
_cell_volume                     793.40(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.863
_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               8100992
Crystal structure of tetraaqua-(1,10-phenanthroline-N,N')manganese(II) sulfate dihydrate, [Mn(H~2~O)~4~(phen)]SO~4~ · 2H2O
Zheng, Yue-Qing; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 353–354; doi:

data_8100993
_publ_section_title
;
Crystal structure of tetraaqua-(1,10-phenanthroline-N,N')manganese(II) 
sulfate dihydrate, [Mn(H~2~O)~4~(phen)]SO~4~ &#x00B7; 2H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              353
_journal_page_last               354
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '[Mn(H2 O)4 (phen)]S O4 . 2H2 O'
_chemical_formula_sum            'C12 H20 Mn N2 O10 S'
_chemical_formula_weight         439.30
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.877(2)
_cell_length_b                   18.5090(10)
_cell_length_c                   22.087(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3629.0(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.608
_cod_database_code               8100993
Crystal structure of bis[(10,11-dihydro-dibenzo[b,f]azepin-5-yl)-2- methyl-propyl-dimethyl-ammonium] tetrachlorocuprate(II), (C~20~H~27~N~2~)~2~[CuCl~4~]
Kamel, L. T.; El Essawi, M.; Wartchow, R.; Berthold, H. J.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 359–360; doi:

data_8100994
_publ_section_title
;
Crystal structure of bis[(10,11-dihydro-dibenzo[b,f]azepin-5-yl)-2-
methyl-propyl-dimethyl-ammonium] tetrachlorocuprate(II), 
(C~20~H~27~N~2~)~2~[CuCl~4~]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              359
_journal_page_last               360
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '(C20 H27 N2)2 [Cu Cl4]'
_chemical_formula_structural     '(C20 H27 N2)2 [Cu Cl4]'
_chemical_formula_sum            'C20 H27 Cl2 Cu0.5 N2'
_chemical_formula_weight         398.11
_chemical_name_common
;
bis(trimipraminium) tetrachlorocuprate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.206(3)
_cell_length_b                   9.370(2)
_cell_length_c                   33.354(8)
_cell_measurement_temperature    300(2)
_cell_volume                     4087.6(16)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.294
_refine_ls_R_factor_obs          0.0757
_refine_ls_wR_factor_obs         0.0784
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C20 H27 Cl2 Cu0.50 N2'
_cod_database_code               8100994
Crystal structure of 4-methylphenylboronic acid, C~7~H~9~BO~2~
Zheng, Chong; Spielvogel, Bernard F.; Hosmane, Narayan S.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 341–342; doi:

data_8100995
_publ_section_title
;
Crystal structure of 4-methylphenylboronic acid, C~7~H~9~BO~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              341
_journal_page_last               342
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C7 H9 B O2'
_chemical_formula_weight         135.95
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            16
_cell_length_a                   17.016(5)
_cell_length_b                   19.164(5)
_cell_length_c                   9.722(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3170(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.139
_cod_database_code               8100995
Crystal structure of (1S,3S,6S,7S,8S,9S)-7,9-diacetoxy-6-(4-methoxybenzyl)- 3-[N-methyl-N-(4-methylphenyl)sulfonylamino]-5-azatricyclo[6.3.1.0^1,5^] dodecan-4-one—methanol (1/0.25), C~31~H~38~N~2~O~8~S · ¼ (CH~3~OH)
Bavoux, C.; Perrin, M.; Ousmer, M.; Braun, N. A.; Ciufolini, M.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 361–362; doi:

data_8100996
_publ_section_title
;
Crystal structure of (1S,3S,6S,7S,8S,9S)-7,9-diacetoxy-6-(4-methoxybenzyl)-
3-[N-methyl-N-(4-methylphenyl)sulfonylamino]-5-azatricyclo[6.3.1.0^1,5^]
dodecan-4-one---methanol (1/0.25), C~31~H~38~N~2~O~8~S &#x00B7; &#x00BC;
(CH~3~OH)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              361
_journal_page_last               362
_journal_volume                  216
_journal_year                    2001
_chemical_formula_analytical     'C31 H38 N2 O8 S, 0.25 (CH3OH)'
_chemical_formula_structural     'C31 H38 N2 O8 S  .  0.25(C H3 O H)'
_chemical_formula_sum            'C31.25 H39 N2 O8.25 S'
_chemical_formula_weight         606.70
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.111(2)
_cell_length_b                   12.111(2)
_cell_length_c                   42.151(8)
_cell_measurement_temperature    173(2)
_cell_volume                     6182.2(17)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.304
_refine_ls_R_factor_obs          0.0748
_refine_ls_wR_factor_obs         0.1361
_cod_database_code               8100996