LMucko/crystallography-open-database huggingface dataset:
Edwards, Peter G.; Newman, Paul D.; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0578956

data_4101095
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0578956
_journal_year                    2006
_chemical_formula_moiety         'C19 H38 Fe P3 Si2, B F4'
_chemical_formula_sum            'C38 H76 B2 F8 Fe2 P6 Si4'
_chemical_formula_weight         1116.49
_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                90.00
_cell_angle_beta                 101.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.252(4)
_cell_length_b                   8.595(2)
_cell_length_c                   31.418(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5357.9(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.384
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101095
Morris, Russell; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057933l

data_4101096
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057933l
_journal_year                    2006
_chemical_formula_moiety         'Al19.20 Co12.80 O128 P32'
_chemical_formula_sum            'Al19.2 Co12.8 O128 P32'
_chemical_formula_weight         4311.44
_chemical_name_common            SIZ-7
_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                 91.0940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.2959(4)
_cell_length_b                   14.3715(5)
_cell_length_c                   28.5990(10)
_cell_measurement_temperature    150
_cell_volume                     4231.0(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.692
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Al19.20 Co12.80 O128 P32'
_cod_database_code               4101096
Puerta, David T.; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057954f

data_4101097
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057954f
_journal_year                    2006
_chemical_formula_sum            'C27 H27 Fe N4 O12'
_chemical_formula_weight         655.38
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6481(5)
_cell_length_b                   17.6481(5)
_cell_length_c                   17.6481(5)
_cell_measurement_temperature    100(2)
_cell_volume                     5496.6(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.584
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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               4101097
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057967t

data_4101098
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057967t
_journal_year                    2006
_chemical_formula_sum            'C37 H56 In N3'
_chemical_formula_weight         657.67
_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                107.14(3)
_cell_angle_beta                 95.00(3)
_cell_angle_gamma                97.81(3)
_cell_formula_units_Z            2
_cell_length_a                   9.787(2)
_cell_length_b                   10.556(2)
_cell_length_c                   17.863(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1731.3(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.262
_cod_database_code               4101098
; Journal of the American Chemical Society  (2006) –; doi:

data_4101099
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C37 H56 Ga N3'
_chemical_formula_weight         612.57
_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                107.00(3)
_cell_angle_beta                 95.17(3)
_cell_angle_gamma                97.82(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6735(19)
_cell_length_b                   10.597(2)
_cell_length_c                   17.818(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1714.1(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.187
_cod_database_code               4101099
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057967t

data_4101100
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057967t
_journal_year                    2006
_chemical_formula_sum            'C40 H63 N3 Tl'
_chemical_formula_weight         790.30
_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                90.00
_cell_angle_beta                 109.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.565(2)
_cell_length_b                   30.240(6)
_cell_length_c                   12.371(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3735.9(13)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.405
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101100
Palladium-Catalyzed Stereo- and Regiospecific Allylation of Aryl Halides with Homoallyl Alcohols via Retro-Allylation: Selective Generation and Use of σ-Allylpalladium
Hayashi, Sayuri; Hirano, Koji; Yorimitsu, Hideki; Oshima, Koichiro; Journal of the American Chemical Society 128 (2006) 2210–2211; doi:10.1021/ja058055u

data_4101101
_publ_section_title
;
Palladium-Catalyzed Stereo- and Regiospecific Allylation of Aryl Halides with 
Homoallyl Alcohols via Retro-Allylation: Selective Generation and Use of 
\s-Allylpalladium
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2210
_journal_page_last               2211
_journal_paper_doi               10.1021/ja058055u
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C15 H24 O3'
_chemical_formula_weight         252.35
_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            9
_cell_length_a                   7.8962(15)
_cell_length_b                   12.311(2)
_cell_length_c                   30.247(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2940.2(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.140
_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               4101101
; Journal of the American Chemical Society  (2006) –; doi:

data_4101102
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C120 H138 N8 Ni2 O8, 2(C6 H12)'
_chemical_formula_sum            'C132 H162 N8 Ni2 O8'
_chemical_formula_weight         2106.12
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                90.00
_cell_angle_beta                 96.158(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2420(10)
_cell_length_b                   12.5285(8)
_cell_length_c                   60.386(6)
_cell_measurement_temperature    130(1)
_cell_volume                     11464.6(16)
_diffrn_ambient_temperature      130(1)
_exptl_crystal_density_diffrn    1.220
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101102
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058287t

data_4101103
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058287t
_journal_year                    2006
_chemical_formula_sum            'C27 H26 F3 N O2'
_chemical_formula_weight         453.49
_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                   12.8521(2)
_cell_length_b                   13.4583(2)
_cell_length_c                   13.5177(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2338.12(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.288
_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               4101103
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058287t

data_4101104
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058287t
_journal_year                    2006
_chemical_formula_sum            'C11 H16 Cl N'
_chemical_formula_weight         197.70
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.49720(10)
_cell_length_b                   7.97470(10)
_cell_length_c                   18.6037(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1112.28(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.181
_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               4101104
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101105
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C54 H51 Cl2 Cu2 F12 N4 P5'
_chemical_formula_sum            'C54 H51 Cl2 Cu2 F12 N4 P5'
_chemical_formula_weight         1336.82
_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                 107.8980(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9807(1)
_cell_length_b                   11.3507(1)
_cell_length_c                   25.4674(2)
_cell_measurement_temperature    120(2)
_cell_volume                     5771.44(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.538
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101105
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101106
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C62 H48 Cl11 Cu2 F12 N6 P4'
_chemical_formula_sum            'C62 H48 Cl11 Cu2 F12 N6 P4'
_chemical_formula_weight         1745.97
_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                81.7810(5)
_cell_angle_beta                 72.9085(6)
_cell_angle_gamma                86.5873(7)
_cell_formula_units_Z            2
_cell_length_a                   14.5703(2)
_cell_length_b                   15.7547(2)
_cell_length_c                   16.3777(2)
_cell_measurement_temperature    120(2)
_cell_volume                     3555.96(8)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.631
_cod_database_code               4101106
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101107
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C119 H94 Cl8 Cu4 F24 N8 P10'
_chemical_formula_sum            'C61 H49 Cl8 Cu2 F12 N4 P5'
_chemical_formula_weight         1631.57
_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                99.8772(13)
_cell_angle_beta                 103.3609(12)
_cell_angle_gamma                93.6767(14)
_cell_formula_units_Z            2
_cell_length_a                   11.8771(3)
_cell_length_b                   16.2862(5)
_cell_length_c                   18.4991(6)
_cell_measurement_temperature    120(2)
_cell_volume                     3409.72(18)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.589
_cod_database_code               4101107
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101108
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C70 H56 Cl12 Cu2 F12 N6 P4'
_chemical_formula_sum            'C70 H56 Cl12 Cu2 F12 N6 P4'
_chemical_formula_weight         1885.57
_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                97.1936(10)
_cell_angle_beta                 99.6936(10)
_cell_angle_gamma                98.6028(12)
_cell_formula_units_Z            2
_cell_length_a                   15.4965(3)
_cell_length_b                   15.6184(4)
_cell_length_c                   16.5106(3)
_cell_measurement_temperature    120(2)
_cell_volume                     3848.06(18)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.628
_cod_database_code               4101108
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101109
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C67 H51 Cl4 Cu2 F12 N4 P5'
_chemical_formula_sum            'C67 H51 Cl4 Cu2 F12 N4 P5'
_chemical_formula_weight         1563.85
_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                84.9123(4)
_cell_angle_beta                 80.6613(4)
_cell_angle_gamma                76.2856(4)
_cell_formula_units_Z            2
_cell_length_a                   11.56310(10)
_cell_length_b                   13.18840(10)
_cell_length_c                   22.3554(2)
_cell_measurement_temperature    120(2)
_cell_volume                     3263.59(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.591
_cod_database_code               4101109
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101110
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C134 H116 Cl12 Cu4 F24 N12 P8'
_chemical_formula_sum            'C134 H116 Cl12 Cu4 F24 N12 P8'
_chemical_formula_weight         3277.71
_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                84.578(2)
_cell_angle_beta                 86.377(2)
_cell_angle_gamma                77.343(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9509(5)
_cell_length_b                   16.0253(8)
_cell_length_c                   17.0867(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3441.3(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.582
_cod_database_code               4101110
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101111
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C135 H112 Cl10 Cu4 F24 N8 P10'
_chemical_formula_sum            'C135 H112 Cl10 Cu4 F24 N8 P10'
_chemical_formula_weight         3220.69
_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'
_cell_angle_alpha                90
_cell_angle_beta                 106.7422(23)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0805(8)
_cell_length_b                   24.3424(10)
_cell_length_c                   28.0284(12)
_cell_measurement_temperature    120(2)
_cell_volume                     13773.1(10)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.559
_cod_original_cell_volume        13773.1(1.3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4101111
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058617+

data_4101112
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C77.50 H64 Cl13 Cu2 F12 N6 P4'
_chemical_formula_sum            'C77.5 H64 Cl13 Cu2 F12 N6 P4'
_chemical_formula_weight         2028.34
_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                104.45(3)
_cell_angle_beta                 107.66(2)
_cell_angle_gamma                103.88(3)
_cell_formula_units_Z            2
_cell_length_a                   13.525(11)
_cell_length_b                   19.33(2)
_cell_length_c                   20.169(16)
_cell_measurement_temperature    120(2)
_cell_volume                     4571(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.467
_cod_original_formula_sum        'C77.50 H64 Cl13 Cu2 F12 N6 P4'
_cod_database_code               4101112