LMucko/crystallography-open-database huggingface dataset:
X-ray powder diffraction data for two new N-substituted 3,4-dihydrospiro-2(1 H) quinolines
Henao, J. A.; Palma, A.; Kouznetsov, V. V.; Delgado, J. M.; Powder Diffraction 14 (1999) 249–252; doi:10.1017/S0885715600010617

data_6000771
_publ_section_title
;
 X-ray powder diffraction data for two new N-substituted
 3,4-dihydrospiro-2(1 H) quinolines
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              249
_journal_page_last               252
_journal_paper_doi               10.1017/S0885715600010617
_journal_volume                  14
_journal_year                    1999
_chemical_formula_sum            'C18 H24 Cl N O2'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 93.210
_cell_angle_gamma                90.000
_cell_length_a                   14.4710
_cell_length_b                   9.6000
_cell_length_c                   11.9480
_cell_volume                     1657.23
_cod_database_code               6000771
X-ray powder diffraction data for two new N-substituted 3,4-dihydrospiro-2(1 H) quinolines
Henao, J. A.; Palma, A.; Kouznetsov, V. V.; Delgado, J. M.; Powder Diffraction 14 (1999) 249–252; doi:10.1017/S0885715600010617

data_6000772
_publ_section_title
;
 X-ray powder diffraction data for two new N-substituted
 3,4-dihydrospiro-2(1 H) quinolines
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              249
_journal_page_last               252
_journal_paper_doi               10.1017/S0885715600010617
_journal_volume                  14
_journal_year                    1999
_chemical_formula_sum            'C17 H21 Cl2 N O'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.660
_cell_angle_gamma                90.000
_cell_length_a                   14.4870
_cell_length_b                   9.8780
_cell_length_c                   11.3900
_cell_volume                     1629.25
_cod_database_code               6000772
X-ray powder diffraction data for ammonium hydrogen (acid) urate, NH4C5H3N4O3
Tettenhorst, R. T.; Gerkin, R. E.; Powder Diffraction 14 (1999) 305–307; doi:10.1017/S0885715600010745

data_6000773
_publ_section_title
;
 X-ray powder diffraction data for ammonium hydrogen (acid) urate,
 NH4C5H3N4O3
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              305
_journal_page_last               307
_journal_paper_doi               10.1017/S0885715600010745
_journal_volume                  14
_journal_year                    1999
_chemical_formula_sum            'C5 H7 N5 O3'
_space_group_crystal_system      monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 93.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.356(6)
_cell_length_b                   3.528(1)
_cell_length_c                   11.285(1)
_cell_volume                     1912.60
_cod_depositor_comments
;
 Correcting the _cell_length_c data item value by changing it from '31.285' to
 '11.285(1)' after consulting the original publication.

 Antanas Vaitkus,
 2017-11-26
;
_cod_database_code               6000773
Synthesis and crystal structure of the new zinc-magnesium vanadium(IV) phosphate hydrate Mg((1-x))Znx(VOPO4)(2) .4H(2)O (x similar to 0.28)
Le, Fur E; Pivan, J. Y.; Materials Research Bulletin 34 (1999) 1117–1127; doi:10.1016/S0025-5408(99)00096-3

data_6000774
_publ_section_title
;
 Synthesis and crystal structure of the new zinc-magnesium vanadium(IV)
 phosphate hydrate Mg((1-x))Znx(VOPO4)(2) .4H(2)O (x similar to 0.28)
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1117
_journal_page_last               1127
_journal_paper_doi               10.1016/S0025-5408(99)00096-3
_journal_volume                  34
_journal_year                    1999
_chemical_formula_sum            'H8 Mg0.72 O14 P2 V2 Zn0.28'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                112.850
_cell_angle_beta                 112.860
_cell_angle_gamma                89.930
_cell_length_a                   6.2510
_cell_length_b                   6.2580
_cell_length_c                   8.0650
_cell_volume                     263.71
_cod_database_code               6000774
X-ray crystallographic study and thermogravimetric analysis of tetrammine-carbonatocobalt(III) nitrate hemihydrate, [Co(NH3)(4)CO3]NO3 .0.5H(2)O
Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 53 (1999) 399–402; doi:10.3891/acta.chem.scand.53-0399

data_6000775
_publ_section_title
;
 X-ray crystallographic study and thermogravimetric analysis of
 tetrammine-carbonatocobalt(III) nitrate hemihydrate, [Co(NH3)(4)CO3]NO3
 .0.5H(2)O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              399
_journal_page_last               402
_journal_paper_doi               10.3891/acta.chem.scand.53-0399
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C H13 Co N5 O6.5'
_chemical_formula_weight         258.076
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.052(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4519(4)
_cell_length_b                   22.647(1)
_cell_length_c                   10.4103(5)
_cell_volume                     1755.75(15)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.05
_exptl_crystal_density_diffrn    1.95
_refine_ls_number_reflns         3213
_refine_ls_R_factor_gt           0.075
_cod_database_code               6000775
Use of hydrofluoric acid as mineralizer in hydrothermal and organothermal synthesis of Me2±substituted aluminophosphates. I.
Christensen, A. N.; Hazell, R. G.; Acta Chemica Scandinavica 53 (1999) 403–409; doi:10.3891/acta.chem.scand.53-0403

data_6000776
_publ_section_title
;
 Use of hydrofluoric acid as mineralizer in hydrothermal and organothermal
 synthesis of Me2+-substituted aluminophosphates. I.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              403
_journal_page_last               409
_journal_paper_doi               10.3891/acta.chem.scand.53-0403
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C H6 Al0.16 Co0.84 N O4.5 P'
_space_group_name_H-M_alt        'I -4 2 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.1724
_cell_length_b                   10.1724
_cell_length_c                   9.6060
_cell_volume                     994.01
_cod_database_code               6000776
Study on a new tetragonal phase of Nb-doped lead titanate zirconate by synchrotron X-ray powder diffraction
Liu, H. C.; Toraya, H.; Journal of Physics and Chemistry of Solids 60 (1999) 729–735; doi:10.1016/S0022-3697(98)00346-1

data_6000777
_publ_section_title
;
 Study on a new tetragonal phase of Nb-doped lead titanate zirconate by
 synchrotron X-ray powder diffraction
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              729
_journal_page_last               735
_journal_paper_doi               10.1016/S0022-3697(98)00346-1
_journal_volume                  60
_journal_year                    1999
_chemical_formula_sum            'O3 Pb Ti0.03 Zr0.97'
_space_group_name_H-M_alt        'P 4 m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.0840
_cell_length_b                   4.0840
_cell_length_c                   4.0674
_cell_volume                     67.84
_cod_database_code               6000777
Hydrothermal synthesis and structural characterization of a novel mixed valence sodium vanadium (IV,V) phosphate Na3.6H1.4P2V5O18 .11H(2)O
Pang, G. S.; Feng, S. H.; Xu, R. R.; Chemical Research in Chinese Universities 14 (1998) 351–355; doi:

data_6000778
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of a novel mixed
 valence sodium vanadium (IV,V) phosphate Na3.6H1.4P2V5O18 .11H(2)O
;
_journal_name_full               'Chemical Research in Chinese Universities'
_journal_page_first              351
_journal_page_last               355
_journal_volume                  14
_journal_year                    1998
_chemical_formula_sum            'H23.4 Na3.6 O29 P2 V5'
_space_group_crystal_system      cubic
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   16.0100
_cell_length_b                   16.0100
_cell_length_c                   16.0100
_cell_volume                     4103.69
_cod_database_code               6000778
X-ray powder diffraction data and structural study of Fe2GeSe4
Henao, J. A.; Delgado, J. M.; Quintero, M.; Powder Diffraction 13 (1998) 196–201; doi:10.1017/S0885715600010101

data_6000779
_publ_section_title
;
 X-ray powder diffraction data and structural study of Fe2GeSe4
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              196
_journal_page_last               201
_journal_paper_doi               10.1017/S0885715600010101
_journal_volume                  13
_journal_year                    1998
_chemical_formula_sum            'Fe2 Ge Se4'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   13.0690
_cell_length_b                   7.5590
_cell_length_c                   6.2037
_cell_volume                     612.85
_cod_database_code               6000779
X-ray powder diffraction data and structural study of Cd4GeSe6
Henao, J. A.; Delgado, J. M.; Quintero, M.; Powder Diffraction 13 (1998) 202–209; doi:10.1017/S0885715600010113

data_6000780
_publ_section_title
;
 X-ray powder diffraction data and structural study of Cd4GeSe6
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              202
_journal_page_last               209
_journal_paper_doi               10.1017/S0885715600010113
_journal_volume                  13
_journal_year                    1998
_chemical_formula_sum            'Cd4 Ge Se6'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 109.820
_cell_angle_gamma                90.000
_cell_length_a                   12.8470
_cell_length_b                   7.4070
_cell_length_c                   12.8540
_cell_volume                     1150.70
_cod_database_code               6000780
Synthesis and structural characterization of Sr2NbN3 and BaThN2
Chen, X. Z.; Eick, H. A.; Lasocha, W.; Journal of Solid State Chemistry 138 (1998) 297–301; doi:10.1006/jssc.1998.7786

data_6000781
_publ_section_title
;
 Synthesis and structural characterization of Sr2NbN3 and BaThN2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              297
_journal_page_last               301
_journal_paper_doi               10.1006/jssc.1998.7786
_journal_volume                  138
_journal_year                    1998
_chemical_formula_sum            'N3 Nb Sr2'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 92.587
_cell_angle_gamma                90.000
_cell_length_a                   5.9864
_cell_length_b                   11.2271
_cell_length_c                   12.5465
_cell_volume                     842.39
_cod_database_code               6000781
Synthesis and structure of a new variety of indium phosphate beta-InPO4.
Peltier, V.; Deniard, P.; Brec, R.; Marchand, R.; Comptes Rendus de l'Academie des Sciences, Serie IIc: Chimie 1 (1998) 57–62; doi:

data_6000782
_publ_section_title
;
 Synthesis and structure of a new variety of indium phosphate beta-InPO4.
;
_journal_coden_ASTM              CASCFN
_journal_name_full
;
 Comptes Rendus de l'Academie des Sciences, Serie IIc: Chimie
;
_journal_page_first              57
_journal_page_last               62
_journal_volume                  1
_journal_year                    1998
_chemical_formula_sum            'In O4 P'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.8800
_cell_length_b                   6.8983
_cell_length_c                   4.8082
_cell_volume                     294.54
_cod_database_code               6000782
Synthesis and structural study from X-ray powder diffraction of Pb0.5Th2(PO4)(3)
Elyacoubi, A.; Brochu, R.; Serghini, A.; Louer, M.; Talbi, M. A.; Louer, D.; Powder Diffraction 12 (1997) 76–80; doi:10.1017/S0885715600009465

data_6000783
_publ_section_title
;
 Synthesis and structural study from X-ray powder diffraction of
 Pb0.5Th2(PO4)(3)
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              76
_journal_page_last               80
_journal_paper_doi               10.1017/S0885715600009465
_journal_volume                  12
_journal_year                    1997
_chemical_formula_sum            'O12 P3 Pb0.5 Th2'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 101.247
_cell_angle_gamma                90.000
_cell_length_a                   17.4590
_cell_length_b                   6.8451
_cell_length_c                   8.1438
_cell_volume                     954.56
_cod_database_code               6000783
Thermal decomposition of neutral and basic lanthanum nitrates studied with temperature-dependent powder diffraction and thermogravimetric analysis
Gobichon, A. E.; Auffredic, J. P.; Louer, D.; Solid State Ionics 93 (1996) 51–64; doi:10.1016/S0167-2738(96)00498-5

data_6000784
_publ_section_title
;
 Thermal decomposition of neutral and basic lanthanum nitrates studied
 with temperature-dependent powder diffraction and thermogravimetric
 analysis
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              51
_journal_page_last               64
_journal_paper_doi               10.1016/S0167-2738(96)00498-5
_journal_volume                  93
_journal_year                    1996
_chemical_formula_sum            'La N O4'
_space_group_name_H-M_alt        'P 4/m m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.1270
_cell_length_b                   4.1270
_cell_length_c                   9.2390
_cell_volume                     157.36
_cod_database_code               6000784
Precise lattice parameters determination of the dihydrated copper complex Cu-2(C7H4ClO2)(4)X2H(2)O, from X-ray powder diffraction
Dearmas, H. N.; Quevedo, A. P.; Velar, R. C.; Rizo, J. C.; Hernandez, R. P.; Revista Mexicana de Fisica 42 (1996) 73–81; doi:

data_6000785
_publ_section_title
;
 Precise lattice parameters determination of the dihydrated copper complex
 Cu-2(C7H4ClO2)(4)X2H(2)O, from X-ray powder diffraction
;
_journal_coden_ASTM              RMXFAT
_journal_name_full               'Revista Mexicana de Fisica'
_journal_page_first              73
_journal_page_last               81
_journal_volume                  42
_journal_year                    1996
_chemical_formula_sum            'C28 H20 Cl4 Cu2 O10'
_space_group_name_H-M_alt        'P21 or P21/m'
_cell_angle_alpha                90.000
_cell_angle_beta                 98.480
_cell_angle_gamma                90.000
_cell_length_a                   10.6946
_cell_length_b                   19.5840
_cell_length_c                   7.1020
_cell_volume                     1471.20
_cod_database_code               6000785
X-Ray and neutron powder diffraction studies of the crystal structure of vitamin K3Electronic supplementary information (ESI) available: X-ray powder diffraction data. See http://www.rsc.org/suppdata/nj/b3/b306072a/
Nowell, Harriott; Paul Attfield, J.; New Journal of Chemistry 28 (2004) 406–; doi:10.1039/b306072a

data_7050130
_publ_section_title
;
 X-Ray and neutron powder diffraction studies of the crystal structure
 of vitamin K3Electronic supplementary information (ESI) available:
 X-ray powder diffraction data. See
 http://www.rsc.org/suppdata/nj/b3/b306072a/
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              406
_journal_paper_doi               10.1039/b306072a
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C11 H8 O2'
_chemical_formula_weight         172.18
_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'
_audit_creation_date             2003-03-03T16:06
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2003-03-03T16:06  Initial CIF as created by GSAS2CIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 97.9490(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   11.11103(25)
_cell_length_b                   20.6416(5)
_cell_length_c                   7.43426(10)
_cell_volume                     1688.66(6)
_computing_structure_refinement  GSAS
_pd_block_id                     2003-03-03T16:06|K3N|Nowell|Overall
_pd_phase_name                   k3
_pd_proc_ls_prof_R_factor        0.0330
_pd_proc_ls_prof_wR_factor       0.0123
_refine_ls_goodness_of_fit_all   2.72
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_restraints     166
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b306072a.txt
_cod_data_source_block           K3N_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (72
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (104 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1688.66174
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7050130
Synthesis and Structures of New Alkylidene Double Ladders. How Far Can The Layers Be Separated?
Dainis Dakternieks; Jens Beckmann; Andrew Duthie; Fong Sheen Kuan; New J.Chem.(Nouv.J.Chim.)  (2004) –; doi:

data_7050285
_publ_section_title
;
Synthesis and Structures of New Alkylidene Double
Ladders. How Far Can The Layers Be Separated?
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_sum            'C94 H200 Cl8 O4 Si8 Sn8'
_chemical_formula_weight         2852.44
_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                94.79(1)
_cell_angle_beta                 98.670(9)
_cell_angle_gamma                76.67(2)
_cell_formula_units_Z            1
_cell_length_a                   13.169(2)
_cell_length_b                   22.458(6)
_cell_length_c                   11.489(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      12.1
_cell_volume                     3264(1)
_diffrn_ambient_temperature      173
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05582
_diffrn_orient_matrix_UB_12      0.02403
_diffrn_orient_matrix_UB_13      0.00504
_diffrn_orient_matrix_UB_21      0.00762
_diffrn_orient_matrix_UB_22      0.00086
_diffrn_orient_matrix_UB_23      0.08801
_diffrn_orient_matrix_UB_31      0.05505
_diffrn_orient_matrix_UB_32      -0.03900
_diffrn_orient_matrix_UB_33      -0.00020
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.15259
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15561
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -18.6
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_reflns_number_gt                9223
_reflns_number_total             14913
_reflns_threshold_expression     I>3\s(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050285
Structural and Analytical Powder Diffraction Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in Dehydrocholic Acid Co-Crystals
Norberto Masciocchi; Olga Bortolini; Giancarlo Fantin; Marco Fogagnolo; Simona Galli; Angelo Sironi; New J.Chem.(Nouv.J.Chim.)  (2004) –; doi:

data_7050344
_publ_section_title
;
Structural and Analytical Powder Diffraction
Studies of the Enantioselective Inclusion of Chiral Arylmethylsulfoxides in
Dehydrocholic Acid Co-Crystals
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_sum            'C32 H44 O6 S'
_chemical_name_common
'(R)-p-tolyl-methyl-sulfoxide 3,7,12-triketo-5\&s-cholan-24-oic acid'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.2338(32)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.90867(64)
_cell_length_b                   6.80368(33)
_cell_length_c                   20.2917(11)
_cell_volume                     1477.18(14)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C32 H44 O6 S1'
_cod_database_code               7050344