LMucko/crystallography-open-database huggingface dataset:
Most Stable Conformation of the Cyclopropane Ring Attached at a Carbon Atom in a 1,2-Dicarba-closo-dodecaborane(12) System
Motonori Tsuji; Journal of Organic Chemistry 69 (2004) 4063–4074; doi:10.1021/jo049854i

data_4021340
_publ_section_title
;
 Most Stable Conformation of the Cyclopropane Ring Attached at
 a Carbon Atom in a 1,2-Dicarba-closo-dodecaborane(12) System
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4063
_journal_page_last               4074
_journal_paper_doi               10.1021/jo049854i
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C12 H22 B10 O'
_chemical_formula_sum            'C12 H22 B10 O'
_chemical_formula_weight         290.41
_chemical_melting_point          134
_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                106.021(2)
_cell_angle_beta                 90.749(2)
_cell_angle_gamma                114.761(2)
_cell_formula_units_Z            2
_cell_length_a                   8.081(1)
_cell_length_b                   8.226(1)
_cell_length_c                   14.511(2)
_cell_measurement_temperature    123.2
_cell_volume                     832.7(2)
_exptl_crystal_density_diffrn    1.154
_cod_database_code               4021340
Application of Vicarious Nucleophilic Substitution to the Total Synthesis of dl-Physostigmine
Pankaj D. Rege; Francis Johnson; Journal of Organic Chemistry 68 (2003) 6133–6139; doi:10.1021/jo026438u

data_4022301
_publ_section_title
;
 Application of Vicarious Nucleophilic Substitution
 to the Total Synthesis of dl-Physostigmine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6133
_journal_page_last               6139
_journal_paper_doi               10.1021/jo026438u
_journal_volume                  68
_journal_year                    2003
_chemical_formula_sum            'C13 H16 N2 O4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4238(8)
_cell_length_b                   9.6564(12)
_cell_length_c                   21.1332(25)
_cod_data_source_file            jo026438usi20020911_033708.cif
_cod_data_source_block           smcAOt
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4022301
Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
Michael H. Howard; Victor Alexander; William J. Marshall; D. Christopher Roe; Ya-Jun Zheng; Journal of Organic Chemistry 68 (2003) 120–129; doi:10.1021/jo0265333

data_4022312
_publ_section_title
;
 Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with
 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              120
_journal_page_last               129
_journal_paper_doi               10.1021/jo0265333
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C14 H10 F6 N2 '
_chemical_formula_sum            'C14 H10 F6 N2'
_chemical_formula_weight         320.25
_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'
_audit_creation_date             19102-03-06
_audit_creation_method           'by teXsan v1.8 and Calabrese Z-files'
_cell_angle_alpha                90.118(6)
_cell_angle_beta                 99.075(5)
_cell_angle_gamma                94.220(3)
_cell_formula_units_Z            4
_cell_length_a                   12.442(1)
_cell_length_b                   12.661(1)
_cell_length_c                   8.621(6)
_cell_measurement_temperature    223.2
_cell_volume                     1337.3(6)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       'cut block'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         2974
_refine_ls_R_factor_obs          4.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      biweight
_refine_ls_wR_factor_obs         4.40
_cod_data_source_file            jo0265333-2_s1_1.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_formula_sum        'C14 H10 F6 N2 '
_cod_database_code               4022312
Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
Michael H. Howard; Victor Alexander; William J. Marshall; D. Christopher Roe; Ya-Jun Zheng; Journal of Organic Chemistry 68 (2003) 120–129; doi:10.1021/jo0265333

data_4022313
_publ_section_title
;
 Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with
 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              120
_journal_page_last               129
_journal_paper_doi               10.1021/jo0265333
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C14 H10 F6 N2 '
_chemical_formula_sum            'C14 H10 F6 N2'
_chemical_formula_weight         320.24
_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'
_audit_creation_date             19102-03-06
_audit_creation_method           'by teXsan v1.8 and Calabrese Z-files'
_cell_angle_alpha                99.86(2)
_cell_angle_beta                 109.11(2)
_cell_angle_gamma                85.38(2)
_cell_formula_units_Z            2
_cell_length_a                   9.357(3)
_cell_length_b                   12.235(4)
_cell_length_c                   6.691(2)
_cell_measurement_temperature    221.
_cell_volume                     712.9(4)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.100
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.350
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3127
_refine_ls_R_factor_obs          6.80
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      biweight
_refine_ls_wR_factor_obs         6.60
_cod_data_source_file            jo0265333-2_s1_2.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_formula_sum        'C14 H10 F6 N2 '
_cod_database_code               4022313
Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
Michael H. Howard; Victor Alexander; William J. Marshall; D. Christopher Roe; Ya-Jun Zheng; Journal of Organic Chemistry 68 (2003) 120–129; doi:10.1021/jo0265333

data_4022314
_publ_section_title
;
 Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with
 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              120
_journal_page_last               129
_journal_paper_doi               10.1021/jo0265333
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C14 H10 F6 N2 '
_chemical_formula_sum            'C14 H10 F6 N2'
_chemical_formula_weight         320.25
_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'
_audit_creation_date             19102-03-06
_audit_creation_method           'by teXsan v1.8 and Calabrese Z-files'
_cell_angle_alpha                98.26(1)
_cell_angle_beta                 96.85(1)
_cell_angle_gamma                71.46(1)
_cell_formula_units_Z            6
_cell_length_a                   12.842(1)
_cell_length_b                   18.551(1)
_cell_length_c                   9.302(1)
_cell_measurement_temperature    173.2
_cell_volume                     2072.79
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_number            11050
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         1.70
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       'irregular block'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.19
_refine_ls_goodness_of_fit_obs   1.90
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         4596
_refine_ls_R_factor_obs          3.65
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      biweight
_refine_ls_wR_factor_obs         3.88
_reflns_number_gt                9322
_reflns_number_total             11050
_reflns_threshold_expression     I>3.00\sI
_cod_data_source_file            jo0265333-2_s1_3.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_formula_sum        'C14 H10 F6 N2 '
_cod_database_code               4022314
Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
Michael H. Howard; Victor Alexander; William J. Marshall; D. Christopher Roe; Ya-Jun Zheng; Journal of Organic Chemistry 68 (2003) 120–129; doi:10.1021/jo0265333

data_4022315
_publ_section_title
;
 Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with
 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              120
_journal_page_last               129
_journal_paper_doi               10.1021/jo0265333
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C14 H10 N4'
_chemical_formula_sum            'C14 H10 N4'
_chemical_formula_weight         234.26
_space_group_IT_number           19
_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                90.00(1)
_cell_angle_beta                 90.00(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            8
_cell_length_a                   14.592(1)
_cell_length_b                   14.909(1)
_cell_length_c                   11.280(1)
_cell_volume                     2453.99
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_number            13704
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.25
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       'irregular block'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.19
_refine_ls_goodness_of_fit_obs   2.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2826
_refine_ls_R_factor_obs          4.77
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      biweight
_refine_ls_wR_factor_obs         5.09
_reflns_number_gt                12837
_reflns_number_total             13704
_reflns_threshold_expression     I>3.00\sI
_cod_data_source_file            jo0265333-2_s1_4.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_database_code               4022315
Asymmetric Synthesis of Succinic Semialdehyde Derivatives
José M. Lassaletta; Juan Vázquez; Auxiliadora Prieto; Rosario Fernández; Gerhard Raabe; Dieter Enders; Journal of Organic Chemistry 68 (2003) 2698–2703; doi:10.1021/jo026557+

data_4022316
_publ_section_title
;
 Asymmetric Synthesis of Succinic Semialdehyde Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2698
_journal_page_last               2703
_journal_paper_doi               10.1021/jo026557+
_journal_volume                  68
_journal_year                    2003
_chemical_formula_sum            'C28 H36 N2 O5'
_chemical_formula_weight         480.61
_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'
_audit_creation_date             02-09-27
_audit_creation_method           Xtal3.7
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.120(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.3600(10)
_cell_length_b                   8.0568(7)
_cell_length_c                   22.125(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_volume                     1298.8(3)
_computing_data_reduction        'xtal DIFDAT SORTRF ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method
;
\w/2\q
;
_diffrn_radiation_type
;
Cu K\a
;
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5662
_diffrn_reflns_theta_max         74.95
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .679
_exptl_absorpt_correction_type   none
_exptl_crystal_colour
;
colourless
;
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description
;
irregular
;
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .528
_refine_diff_density_min         -.585
_refine_ls_extinction_coef       .00000
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3738
_refine_ls_R_factor_gt           .063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .063
_reflns_Friedel_coverage         .821
_reflns_number_gt                3740
_reflns_number_total             5172
_reflns_threshold_expression     'I    > 2.00 sig(I   )'
_cod_data_source_file            jo026557+.cif
_cod_data_source_block           (S,R)-3c
_cod_original_sg_symbol_Hall     p_2y1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4022316
Epoxides, Cyclic Sulfites, and Sulfate from Natural Pentacyclic Triterpenoids: Theoretical Calculations and Chemical Transformations
Andrés García-Granados; Pilar E. López; Enrique Melguizo; Juan N. Moliz; Andrés Parra; Yolanda Simeó; José A. Dobado; Journal of Organic Chemistry 68 (2003) 4833–4844; doi:10.1021/jo026832s

data_4022357
_publ_section_title
;
 Epoxides, Cyclic Sulfites, and Sulfate from Natural Pentacyclic
 Triterpenoids: Theoretical Calculations and Chemical Transformations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4833
_journal_page_last               4844
_journal_paper_doi               10.1021/jo026832s
_journal_volume                  68
_journal_year                    2003
_chemical_formula_sum            'C31 H48 O6 S'
_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                 107.80
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4385
_cell_length_b                   7.1053
_cell_length_c                   16.4827
_cod_data_source_file            jo026832ssi20021210_020838.cif
_cod_data_source_block           block1
_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_original_formula_sum        'C31 H48 O6 S1'
_cod_database_code               4022357
Stereospecific Synthesis of Polysubstituted E-Olefins by Reaction of Acyclic Nitrones with Free and Platinum(II) Coordinated Organonitriles
Lasri, Jamal; Charmier, M. Adília Januário; Haukka, Matti; Pombeiro, Armando J. L.; Journal of Organic Chemistry 72 (2007) 750–755; doi:10.1021/jo061659b

data_4022607
_publ_section_title
;
 Stereospecific Synthesis of Polysubstituted E-Olefins by Reaction
 of Acyclic Nitrones with Free and Platinum(II) Coordinated Organonitriles
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   3
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              750
_journal_page_last               755
_journal_paper_doi               10.1021/jo061659b
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C22 H26 Cl4 N4 O2 Pt'
_chemical_formula_weight         715.360
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             05-12-14
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             05-12-14
_cell_angle_alpha                90.000
_cell_angle_beta                 92.122(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   9.3767(6)
_cell_length_b                   20.656(3)
_cell_length_c                   6.6342(5)
_cell_volume                     1284.1(2)
_refine_ls_R_factor_all          0.051
_cod_data_source_file            jo061659bsi20060810_121928.cif
_cod_data_source_block           jl57f1e
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4022607
Triptycene-Based Expanded Oxacalixarenes: Synthesis, Structure, and Tubular Assemblies in the Solid State
Chun Zhang; Chuan-Feng Chen; Journal of Organic Chemistry 72 (2007) 3880–3888; doi:10.1021/jo0702490

data_4022923
_publ_section_title
;
 Triptycene-Based Expanded Oxacalixarenes: Synthesis,
 Structure, and Tubular Assemblies in the Solid State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3880
_journal_page_last               3888
_journal_paper_doi               10.1021/jo0702490
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C120 Cl4'
_chemical_formula_weight         1583.131
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             07-02-04
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-02-04
_cell_angle_alpha                63.269(6)
_cell_angle_beta                 77.693(6)
_cell_angle_gamma                86.662(7)
_cell_length_a                   12.1813(39)
_cell_length_b                   15.6261(51)
_cell_length_c                   15.9368(49)
_cell_volume                     2644.6
_cod_data_source_file            jo0702490si20070206_041853.cif
_cod_data_source_block           50816C
_cod_depositor_comments
;
   According to the paper, the compounds contains O and N atoms that in the
   present CIF appear as carbons.
   Apparently, this is due to very poor quality of diffraction data and the
   CIF must be taken just as a rough view of the shape of the molecule,
   not as faithful description of the compound.
miguel.
;
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'Cl4 C120'
_cod_database_code               4022923
Lanthanoid single-ion magnets with the LnN10 coordination geometry
Zhong-Xia Jiang; Jun-Liang Liu; Yan-Cong Chen; Jiang Liu; Jian-Hua Jia; Ming-Liang Tong; Chem.Commun. 52 (2016) 6261–; doi:

data_7119061
_publ_section_title
;
 Lanthanoid single-ion magnets with the LnN10 coordination geometry
;
_journal_name_full               Chem.Commun.
_journal_page_first              6261
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C41 H38 Dy F9 N14 O9 S3'
_chemical_formula_weight         1300.530
_space_group_IT_number           61
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_block_doi                 10.5517/ccdc.csd.cc1jwvjs
_audit_creation_date             15-03-09
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   20.8179(9)
_cell_length_b                   19.5864(10)
_cell_length_c                   24.4923(13)
_cell_volume                     9986.7(9)
_refine_ls_R_factor_all          0.129
_cod_data_source_file            c6cc01695b2.cif
_cod_data_source_block           dy
_cod_depositor_comments
;
 Changing the data item names _geom_angle_atom_site_symbol_1,
 _geom_angle_atom_site_symbol_2, _geom_angle_atom_site_symbol_3,
 _geom_bond_atom_site_symbol_1, _geom_bond_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_1, _geom_torsion_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_3, _geom_torsion_atom_site_symbol_4 to
 _geom_angle_atom_site_label_1, _geom_angle_atom_site_label_2,
 _geom_angle_atom_site_label_3, _geom_bond_atom_site_label_1,
 _geom_bond_atom_site_label_2, _geom_torsion_atom_site_label_1,
 _geom_torsion_atom_site_label_2, _geom_torsion_atom_site_label_3,
 _geom_torsion_atom_site_label_4.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               7119061