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#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/51/20005140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20005140
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C21 H17 Cl2 N O2'
_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_H-M   'P -1'
_cell_angle_alpha                115.489
_cell_angle_beta                 67.4387
_cell_angle_gamma                115.547
_cell_formula_units_Z            2
_cell_length_a                   6.4855
_cell_length_b                   21.4186
_cell_length_c                   8.5908
_cell_volume                     942.697
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-72_Mohamed_437.res
_cod_original_cell_volume        942.696
_tcod_database_code              20005140
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.803662 0.565446 0.836571
C2 C 1.04877 0.582587 0.794855
C3 C 1.14399 0.525354 0.700557
C4 C 0.999971 0.452995 0.648985
C5 C 0.755332 0.436742 0.691812
C6 C 0.658497 0.493517 0.78587
C7 C 1.20635 0.66048 0.854668
C8 C 1.23813 0.683728 1.044
C9 C 1.78484 0.850517 1.12185
C10 C 1.69135 0.908464 1.20527
C11 C 1.44689 0.892006 1.24002
C12 C 1.3033 0.819808 1.18829
C13 C 1.3952 0.761687 1.10379
C14 C 1.63865 0.77863 1.07318
C15 C 1.98493 1.11243 1.36053
C16 C 1.97534 1.17829 1.36886
C17 C 1.82714 1.17907 1.28944
C18 C 1.68624 1.11233 1.19672
C19 C 1.69052 1.04651 1.18627
C20 C 1.83702 1.04433 1.26925
C21 C 2.14936 1.1145 1.44331
H1 H 0.724881 0.608857 0.909017
H2 H 1.33315 0.536574 0.665242
H3 H 0.468974 0.480627 0.818049
H4 H 1.13313 0.697658 0.852956
H5 H 1.38012 0.667624 0.761265
H6 H 1.06403 0.676445 1.1372
H7 H 1.3111 0.646478 1.04568
H8 H 1.97348 0.862479 1.09536
H9 H 1.3687 0.935417 1.31123
H10 H 1.11436 0.808446 1.21754
H11 H 1.71572 0.734817 1.00952
H12 H 1.97954 0.9861 1.30515
H13 H 2.08877 1.22905 1.43914
H14 H 1.82213 1.23034 1.2974
H15 H 1.57247 1.11169 1.1301
H16 H 1.58406 0.995775 1.11033
H17 H 2.36865 1.17605 1.58035
N1 N 1.8459 0.979694 1.25946
O1 O 2.18693 1.06145 1.43509
O2 O 2.26606 1.18264 1.53484
CL1 Cl 1.13194 0.384331 0.530482
CL2 Cl 0.567187 0.3471 0.629876
