LMucko/crystallography-open-database huggingface dataset:
; Organometallics  (2006) –; doi:10.1021/om050622z

data_4060585
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050622z
_journal_year                    2006
_chemical_formula_structural
-[ph(Me)Si-\h^5^-C~5~H~4~Fe(CO)~2~Si(Me)ph-\h^5^-C~5~H~4~Fe(CO)~2~]-
_chemical_formula_sum            'C28 H24 Fe2 O4 Si2'
_chemical_formula_weight         592.37
_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(0)
_cell_angle_beta                 102.34(3)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            2
_cell_length_a                   10.627(2)
_cell_length_b                   8.102(2)
_cell_length_c                   15.689(3)
_cell_measurement_temperature    299(1)
_cell_volume                     1320(1)
_diffrn_ambient_temperature      299
_exptl_crystal_density_diffrn    1.491
_refine_ls_R_factor_obs          0.069
_refine_ls_wR_factor_obs         0.070
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 18 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060585
; Organometallics  (2006) –; doi:10.1021/om050622z

data_4060586
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050622z
_journal_year                    2006
_chemical_formula_structural
-[n-Bu(Me)Si-\h^5^-C~5~H~4~Fe(CO)~2~Si(Me)n-Bu-\h^5^-C~5~H~4~Fe(CO)~2~]-
_chemical_formula_sum            'C24 H32 Fe2 O4 Si2'
_chemical_formula_weight         552.39
_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                86.55(3)
_cell_angle_beta                 77.42(2)
_cell_angle_gamma                79.17(2)
_cell_formula_units_Z            1
_cell_length_a                   7.687(1)
_cell_length_b                   8.173(2)
_cell_length_c                   10.752(5)
_cell_measurement_temperature    299(1)
_cell_volume                     647.4(3)
_diffrn_ambient_temperature      299
_exptl_crystal_density_diffrn    1.417
_refine_ls_R_factor_obs          0.028
_refine_ls_wR_factor_obs         0.035
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 16 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4060586
; Organometallics  (2006) –; doi:10.1021/om050684p

data_4060587
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C19 H15 Fe2 N O5'
_chemical_formula_weight         449.02
_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                   10.477(7)
_cell_length_b                   9.756(6)
_cell_length_c                   18.071(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1847(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.615
_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               4060587
; Organometallics  (2006) –; doi:10.1021/om050684p

data_4060588
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C32 H32 Fe2 N2 O4'
_chemical_formula_weight         620.30
_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                103.839(19)
_cell_angle_beta                 99.014(19)
_cell_angle_gamma                107.913(19)
_cell_formula_units_Z            1
_cell_length_a                   7.093(9)
_cell_length_b                   7.925(10)
_cell_length_c                   10.999(13)
_cell_measurement_temperature    293(2)
_cell_volume                     553.3(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.862
_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               4060588
; Organometallics  (2006) –; doi:10.1021/om050684p

data_4060589
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C32.5 H31 Cl N2 O4 Ru3'
_chemical_formula_weight         852.25
_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                96.156(5)
_cell_angle_beta                 108.847(6)
_cell_angle_gamma                92.507(6)
_cell_formula_units_Z            2
_cell_length_a                   9.315(3)
_cell_length_b                   12.751(5)
_cell_length_c                   14.097(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1570.1(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C32.50 H31 Cl N2 O4 Ru3'
_cod_database_code               4060589
; Organometallics  (2006) –; doi:10.1021/om050684p

data_4060590
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C32 H32 N2 O4 Ru2'
_chemical_formula_weight         710.74
_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                104.075(5)
_cell_angle_beta                 100.816(5)
_cell_angle_gamma                107.401(5)
_cell_formula_units_Z            1
_cell_length_a                   7.786(3)
_cell_length_b                   8.564(3)
_cell_length_c                   12.065(4)
_cell_measurement_temperature    293(2)
_cell_volume                     714.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.651
_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               4060590
; Organometallics  (2006) –; doi:10.1021/om050684p

data_4060591
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C19 H20 Fe I N O2'
_chemical_formula_weight         477.11
_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                   7.987(2)
_cell_length_b                   14.590(4)
_cell_length_c                   16.197(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1887.4(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.679
_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               4060591
; Organometallics  (2006) –; doi:10.1021/om050684p

data_4060592
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C15 H16 I N O Ru'
_chemical_formula_weight         454.26
_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                84.051(9)
_cell_angle_beta                 87.122(9)
_cell_angle_gamma                62.536(7)
_cell_formula_units_Z            2
_cell_length_a                   8.471(4)
_cell_length_b                   9.095(5)
_cell_length_c                   11.059(6)
_cell_measurement_temperature    293(2)
_cell_volume                     751.9(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.006
_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               4060592
; Organometallics  (2006) –; doi:10.1021/om050694q

data_4060593
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050694q
_journal_year                    2006
_chemical_formula_moiety         'C21 H23 Fe3 N1 O10 S1'
_chemical_formula_sum            'C21 H23 Fe3 N O10 S'
_chemical_formula_weight         649.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.649(3)
_cell_length_b                   20.801(5)
_cell_length_c                   14.594(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2624.1(12)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.643
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060593
; Organometallics  (2006) –; doi:10.1021/om050694q

data_4060594
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050694q
_journal_year                    2006
_chemical_formula_moiety         'C12 H4 Fe3 O9 S1'
_chemical_formula_sum            'C12 H4 Fe3 O9 S'
_chemical_formula_weight         491.76
_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                78.50(4)
_cell_angle_beta                 82.17(5)
_cell_angle_gamma                77.76(5)
_cell_formula_units_Z            4
_cell_length_a                   9.166(6)
_cell_length_b                   13.309(6)
_cell_length_c                   14.537(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1690.1(16)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.933
_cod_database_code               4060594
; Organometallics  (2006) –; doi:10.1021/om050694q

data_4060595
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050694q
_journal_year                    2006
_chemical_formula_moiety         'C10 H4 Fe2 O7 S1'
_chemical_formula_sum            'C10 H4 Fe2 O7 S'
_chemical_formula_weight         379.89
_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                89.434(2)
_cell_angle_beta                 84.2900(10)
_cell_angle_gamma                66.166(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7272(18)
_cell_length_b                   6.935(2)
_cell_length_c                   15.9564(17)
_cell_measurement_temperature    298(2)
_cell_volume                     677.2(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.863
_cod_database_code               4060595
; Organometallics  (2006) –; doi:10.1021/om050694q

data_4060596
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050694q
_journal_year                    2006
_chemical_formula_moiety         'C10 H4 Fe2 O7 S1'
_chemical_formula_sum            'C10 H4 Fe2 O7 S'
_chemical_formula_weight         379.89
_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                78.36(4)
_cell_angle_beta                 86.65(4)
_cell_angle_gamma                68.12(3)
_cell_formula_units_Z            2
_cell_length_a                   7.165(2)
_cell_length_b                   8.389(2)
_cell_length_c                   12.3690(10)
_cell_measurement_temperature    298(2)
_cell_volume                     675.6(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.867
_cod_database_code               4060596
; Organometallics  (2006) –; doi:10.1021/om050694q

data_4060597
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050694q
_journal_year                    2006
_chemical_formula_moiety         'C14 H6 Fe3 O10 S1'
_chemical_formula_sum            'C14 H6 Fe3 O10 S'
_chemical_formula_weight         533.80
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.105(2)
_cell_length_b                   31.158(7)
_cell_length_c                   12.710(6)
_cell_measurement_temperature    298(2)
_cell_volume                     3805(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.864
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4060597
; Organometallics  (2006) –; doi:10.1021/om050715g

data_4060598
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050715g
_journal_year                    2006
_chemical_formula_sum            'C120 H150 O6 P6 Pd'
_chemical_formula_weight         1980.62
_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                90.00
_cell_angle_beta                 112.7980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   67.330(2)
_cell_length_b                   14.6281(5)
_cell_length_c                   28.5163(10)
_cell_measurement_temperature    373(2)
_cell_volume                     25891.7(16)
_diffrn_ambient_temperature      373(2)
_exptl_crystal_density_diffrn    0.508
_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      'C 2/c'
_cod_database_code               4060598
; Organometallics  (2006) –; doi:10.1021/om0507171

data_4060599
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0507171
_journal_year                    2006
_chemical_formula_moiety         'C53 H45 Co N6 O6 S'
_chemical_formula_sum            'C53 H45 Co N6 O6 S'
_chemical_formula_weight         952.94
_chemical_name_common            4CN-C6H4-CH2(SO2)Co(dpgH)2Py
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                93.985(2)
_cell_angle_beta                 90.190(3)
_cell_angle_gamma                115.726(2)
_cell_formula_units_Z            2
_cell_length_a                   13.285(2)
_cell_length_b                   13.854(2)
_cell_length_c                   14.562(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2407.0(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.315
_cod_database_code               4060599
; Organometallics  (2006) –; doi:10.1021/om0507171

data_4060600
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0507171
_journal_year                    2006
_chemical_formula_moiety         'C48 H64 Cl4 Co2 N10 O13 S2'
_chemical_formula_sum            'C48 H64 Cl4 Co2 N10 O13 S2'
_chemical_formula_weight         1312.87
_chemical_name_common            BnSO2Co(gH)2(4-tBuPy)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                101.9630(10)
_cell_angle_beta                 90.1680(10)
_cell_angle_gamma                91.1730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9123(8)
_cell_length_b                   16.2234(12)
_cell_length_c                   17.2569(13)
_cell_measurement_temperature    100(2)
_cell_volume                     2988.0(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.459
_cod_database_code               4060600
; Organometallics  (2006) –; doi:10.1021/om0507171

data_4060601
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0507171
_journal_year                    2006
_chemical_formula_moiety         'C35 H35 Co1.50 N5 O9 S'
_chemical_formula_sum            'C35 H35 Co1.5 N5 O9 S'
_chemical_formula_weight         790.14
_chemical_name_common            Co(III)-Co(II)-Co(III)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                89.046(2)
_cell_angle_beta                 76.351(2)
_cell_angle_gamma                67.463(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0213(10)
_cell_length_b                   11.1220(11)
_cell_length_c                   17.4143(16)
_cell_measurement_temperature    100(2)
_cell_volume                     1736.2(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.511
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C35 H35 Co1.50 N5 O9 S'
_cod_database_code               4060601
; Organometallics  (2006) –; doi:10.1021/om050719l

data_4060602
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050719l
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H7 N O9 S Os3'
_chemical_formula_sum            'C16 H7 N O9 Os3 S'
_chemical_formula_weight         959.89
_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                 91.650(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8775(8)
_cell_length_b                   15.4784(15)
_cell_length_c                   14.9072(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2047.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    3.114
_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_database_code               4060602
Rothwell, Ian P.; Fenwick, Andrew E.; Fanwick, Phillip E.; Organometallics  (2006) –; doi:10.1021/om0507272

data_4060603
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0507272
_journal_year                    2006
_chemical_formula_moiety         'C36 H29 Cl1 O1 Ti1'
_chemical_formula_sum            'C36 H29 Cl O Ti'
_chemical_formula_weight         560.98
_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                 112.9840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6019(2)
_cell_length_b                   21.5177(4)
_cell_length_c                   13.4576(3)
_cell_measurement_temperature    150
_cell_volume                     2826.34(10)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.32
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36 H29 Cl1 O1 Ti1'
_cod_database_code               4060603