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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/20/00/51/20005139.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_20005139
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                68.0958
_cell_angle_beta                 92.8114
_cell_angle_gamma                110.903
_cell_formula_units_Z            2
_cell_length_a                   19.7058
_cell_length_b                   6.4855
_cell_length_c                   8.5505
_cell_volume                     942.690
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-71_Mohamed_306.res
_cod_original_cell_volume        942.688
_tcod_database_code              20005139
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 0.56545 0.556113 0.271127
C2 C 0.582578 0.404146 0.212266
C3 C 0.525339 0.231509 0.17521
C4 C 0.452985 0.210033 0.195998
C5 C 0.436737 0.363094 0.255072
C6 C 0.493525 0.536208 0.292349
C7 C 0.660472 0.420429 0.194194
C8 C 0.683736 0.269062 0.360278
C9 C 0.850522 0.14489 0.271319
C10 C 0.908475 0.328799 0.2968
C11 C 0.892012 0.489116 0.348025
C12 C 0.819823 0.467862 0.368475
C13 C 0.761693 0.286092 0.342106
C14 C 0.778624 0.124067 0.294547
C15 C 1.11244 0.49186 0.248088
C16 C 1.17829 0.690676 0.190566
C17 C 1.17905 0.920625 0.110364
C18 C 1.11232 0.954036 0.0843812
C19 C 1.04651 0.76277 0.13974
C20 C 1.04433 0.526738 0.224919
C21 C 1.1145 0.250845 0.328812
H1 H 0.608864 0.69269 0.300157
H2 H 0.53656 0.111335 0.128662
H3 H 0.480634 0.65487 0.337428
H4 H 0.69765 0.606888 0.155306
H5 H 0.667608 0.361499 0.0936356
H6 H 0.67647 0.328133 0.460754
H7 H 0.646493 0.0826675 0.399209
H8 H 0.862473 0.0186183 0.232878
H9 H 0.935437 0.62634 0.375815
H10 H 0.808467 0.59347 0.409087
H11 H 0.73481 -0.0207862 0.27471
H12 H 0.9861 0.173611 0.319054
H13 H 1.22906 0.659264 0.210088
H14 H 1.23033 1.07151 0.0670424
H15 H 1.11167 1.1325 0.0184032
H16 H 0.995768 0.792944 0.114548
H17 H 1.17607 0.0791843 0.40429
N1 N 0.979701 0.333755 0.279764
O1 O 1.06146 0.062344 0.373647
O2 O 1.18265 0.247025 0.352202
CL1 Cl 0.384315 -0.00942239 0.146151
CL2 Cl 0.347104 0.344253 0.282779
