LMucko/crystallography-open-database huggingface dataset:
Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0446101

data_4100714
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C69 H76 B Co P3 S'
_chemical_formula_weight         1100.01
_chemical_name_common            '[PhBP3]CoS(2,4,6-tBu-Ph)'
_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                99.1450(10)
_cell_angle_beta                 106.5870(10)
_cell_angle_gamma                107.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8333(10)
_cell_length_b                   13.9539(10)
_cell_length_c                   17.5922(13)
_cell_measurement_temperature    96
_cell_volume                     3000.8(4)
_diffrn_ambient_temperature      96
_exptl_crystal_density_diffrn    1.217
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4100714
Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0446101

data_4100715
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C75 H68 B Co P3 S Si'
_chemical_formula_weight         1192.09
_chemical_name_common            '[PhBP3]CoSSiPh3'
_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                87.2280(10)
_cell_angle_beta                 81.4350(10)
_cell_angle_gamma                73.0240(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0416(8)
_cell_length_b                   12.8426(9)
_cell_length_c                   22.3975(15)
_cell_measurement_temperature    96
_cell_volume                     3003.7(4)
_diffrn_ambient_temperature      96
_exptl_crystal_density_diffrn    1.318
_cod_database_code               4100715
Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0446101

data_4100716
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C69 H71 B Co N3 O P3 Si'
_chemical_formula_weight         1149.03
_chemical_name_common            '[PhBP3]CoO(4-NMe2-Ph)3'
_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                80.696(2)
_cell_angle_beta                 75.993(2)
_cell_angle_gamma                72.962(1)
_cell_formula_units_Z            2
_cell_length_a                   12.1092(11)
_cell_length_b                   12.3919(11)
_cell_length_c                   21.3227(19)
_cell_measurement_temperature    100
_cell_volume                     2954.0(5)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.292
_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               4100716
Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0446101

data_4100717
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C70 H62 B Co O P3'
_chemical_formula_weight         1081.85
_chemical_name_common            '[PhBP3]CoOCPh3'
_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                77.5290(10)
_cell_angle_beta                 82.1430(10)
_cell_angle_gamma                88.6260(10)
_cell_formula_units_Z            4
_cell_length_a                   12.9420(10)
_cell_length_b                   20.8485(15)
_cell_length_c                   21.5457(16)
_cell_measurement_temperature    100
_cell_volume                     5622.9(7)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.278
_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_sg_symbol_H-M      P-1
_cod_database_code               4100717
Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0446101

data_4100718
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C45 H68 B Co P3 S Si'
_chemical_formula_weight         831.79
_chemical_name_common            '[PhBPiPr3]CoSSiPh3'
_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                   10.3161(4)
_cell_length_b                   14.4678(6)
_cell_length_c                   29.9630(13)
_cell_measurement_temperature    100
_cell_volume                     4472.0(3)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.235
_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               4100718
Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0446101

data_4100719
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C88.5 H79 B2 Cl1.5 Co O P3 Si'
_chemical_formula_weight         1466.50
_chemical_name_common            {[PhBP3]CoOSiPh3}{BPh4}
_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                72.567(3)
_cell_angle_beta                 87.945(3)
_cell_angle_gamma                82.565(2)
_cell_formula_units_Z            2
_cell_length_a                   13.592(2)
_cell_length_b                   14.814(2)
_cell_length_c                   19.251(3)
_cell_measurement_temperature    100
_cell_volume                     3667.0(9)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.328
_cod_database_code               4100719
Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0446101

data_4100720
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C23 H31 B Co N6 S'
_chemical_formula_weight         493.34
_chemical_name_common            (Tp*)CoS(2,6-Me2-Ph)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0774(18)
_cell_length_b                   13.6982(10)
_cell_length_c                   7.9439(6)
_cell_measurement_temperature    100
_cell_volume                     2511.2(3)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.305
_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               4100720
Molecular Control of Macroscopic Cubic, Columnar and Lamellar Organizations in Luminescent Lanthanide-containing Thermotropic Liquid Crystals.
Emmanuel Terazzi; Stephane Torelli; Jean-Pierre Rivera; Jean-Marc Benech; Gerald Bernardinelli; Cyril Bourgogne; Bertrand Donnio; Daniel Guillon; Daniel Imbert; Jean-Claude Bunzli; Andre Pinto; Damien Jeannerat; Claude Piguet; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0446101

data_4100721
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C72 H65 B Co O P3 Si'
_chemical_formula_weight         1136.98
_chemical_name_common            'BP3CoOSiPh3 295K'
_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                78.183(2)
_cell_angle_beta                 68.286(2)
_cell_angle_gamma                88.981(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4295(15)
_cell_length_b                   14.5619(17)
_cell_length_c                   17.357(2)
_cell_measurement_temperature    295
_cell_volume                     3080.3(6)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.226
_cod_database_code               4100721
Tang, Hong-Zhi; Boyle, Paul D.; Novak, Bruce M.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0453533

data_4100722
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0453533
_journal_year                    2005
_chemical_formula_moiety         'C29.63 H28.63 Br2 Cl .74 N .63 O4 Ti'
_chemical_formula_structural     C28H28Br2O4Ti
_chemical_formula_sum            'C29.63 H28.63 Br2 Cl0.74 N0.63 O4 Ti'
_chemical_formula_weight         678.38
_chemical_name_common
'[(R)-3,3'-dibromo-2,2'-binaphthoxy](di-t-butoxy)titanium(IV)'
_space_group_IT_number           172
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      172
_symmetry_space_group_name_Hall  'P 64'
_symmetry_space_group_name_H-M   'P 64'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   21.190(5)
_cell_length_b                   21.190(5)
_cell_length_c                   11.783(2)
_cell_measurement_temperature    148
_cell_volume                     4583.4(17)
_diffrn_ambient_temperature      148
_exptl_crystal_density_diffrn    1.475
_refine_ls_R_factor_obs          .051
_refine_ls_wR_factor_obs         .048
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19
;
_cod_database_code               4100722
Models for Peroxo Intermediates of Non-Heme Diiron Enzymes Structural and Spectroscopic Characterization of (_-Hydroxo or_-oxo)(_-peroxo)diiron(III) Complexes having a Terminal Carboxylate
Xi Zhang; Journal of the American Chemical Society  (2005) –; doi:

data_4100723
_publ_section_title
;
Models for Peroxo Intermediates of Non-Heme Diiron Enzymes Structural and
 Spectroscopic Characterization of (_-Hydroxo or_-oxo)(_-peroxo)diiron(III)
 Complexes having a Terminal Carboxylate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C34 H41 Fe2 N6 O6 , CF3O3S, 10(H2O)'
_chemical_formula_sum            'C35 H61 F3 Fe2 N6 O19 S'
_chemical_formula_weight         1070.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.871(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.576(4)
_cell_length_b                   10.621(2)
_cell_length_c                   21.728(4)
_cell_measurement_temperature    123.2
_cell_volume                     4678(1)
_exptl_crystal_density_diffrn    1.520
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C35 H61 F3 Fe2 N6 O19 S '
_cod_database_code               4100723
; Journal of the American Chemical Society  (2005) –; doi:

data_4100724
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C34 H41 Fe2 N6 O7, C24H16BCl4, 6.5(CH4O)'
_chemical_formula_sum            'C64.5 H91 B Cl4 Fe2 N6 O13.5'
_chemical_formula_weight         1430.78
_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                 90.732(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.863(3)
_cell_length_b                   21.036(4)
_cell_length_c                   21.788(4)
_cell_measurement_temperature    123.2
_cell_volume                     6811(2)
_exptl_crystal_density_diffrn    1.395
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C64.50 H91 B Cl4 Fe2 N6 O13.50 '
_cod_database_code               4100724
; Journal of the American Chemical Society  (2005) –; doi:

data_4100725
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C34 H40 Fe2 N6 O7, 1.5(CH4O), 6(H2O) '
_chemical_formula_sum            'C35.5 H58 Fe2 N6 O14.5'
_chemical_formula_weight         912.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.770(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.920(4)
_cell_length_b                   15.912(4)
_cell_length_c                   21.288(5)
_cell_measurement_temperature    123.2
_cell_volume                     5381(2)
_exptl_crystal_density_diffrn    1.126
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C35.50 H58 Fe2 N6 O14.50'
_cod_database_code               4100725
; Journal of the American Chemical Society  (2005) –; doi:

data_4100726
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
' C34 H42 N2 O8, C20 H34 N3 O2, 0.8(H2 O), Cl'
_chemical_formula_sum            'C54 H77.6 Cl N5 O10.8'
_chemical_formula_weight         1005.06
_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                 90.7775(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8781(2)
_cell_length_b                   15.8369(2)
_cell_length_c                   33.7208(3)
_cell_measurement_temperature    150
_cell_volume                     5808.73(14)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.149
_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        'C54 H77.6 Cl1 N5 O10.8 '
_cod_database_code               4100726
; Journal of the American Chemical Society  (2005) –; doi:

data_4100727
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         ' C38 H50 N2 O10, C20 H34 N3 O2, Cl1 '
_chemical_formula_sum            'C58 H84 Cl N5 O12'
_chemical_formula_weight         1078.79
_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                 100.8331(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0174(1)
_cell_length_b                   10.3218(1)
_cell_length_c                   35.6876(3)
_cell_measurement_temperature    150
_cell_volume                     5795.03(8)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.236
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C58 H84 Cl1 N5 O12 '
_cod_database_code               4100727
; Journal of the American Chemical Society  (2005) –; doi:

data_4100728
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         ' C34 H42 N2 O8, C20 H34 N3 O2, Br '
_chemical_formula_sum            'C54 H76 Br N5 O10'
_chemical_formula_weight         1035.13
_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                 90.6073(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.88110(10)
_cell_length_b                   16.0952(2)
_cell_length_c                   33.5237(4)
_cell_measurement_temperature    150
_cell_volume                     5870.79(11)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.171
_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        ' C54 H76 Br N5 O10 '
_cod_database_code               4100728