#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003827.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_20003827
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 79.536
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.25035
_cell_length_b                   4.43849
_cell_length_c                   26.62316
_cell_volume                     1888.314
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.097_Generated_as_form4-p21c-03261
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003827
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -0.012126 -1.699759 0.544576
C2 0.060316 -1.794349 0.533314
O3 0.107574 -1.692013 0.491592
H4 0.073639 -1.548778 0.477595
C5 0.098721 -2.020940 0.563158
C6 0.181933 -2.109770 0.544101
H7 0.215448 -2.013160 0.508940
C8 0.222285 -2.322951 0.569833
H9 0.285859 -2.389014 0.554135
C10 0.180175 -2.451531 0.615104
H11 0.210794 -2.619040 0.634710
C12 0.097902 -2.365153 0.634749
H13 0.066424 -2.468532 0.669673
C14 0.055987 -2.150765 0.609434
N15 -0.027148 -2.071990 0.630972
H16 -0.051652 -1.921178 0.609726
C17 -0.088262 -2.239992 0.662861
C18 -0.151618 -2.381563 0.642187
H19 -0.152948 -2.362296 0.601902
C20 -0.213587 -2.550021 0.673461
H21 -0.261627 -2.659147 0.656825
C22 -0.213501 -2.576676 0.726016
C23 -0.149839 -2.434310 0.746843
H24 -0.148786 -2.452298 0.787206
C25 -0.087560 -2.266605 0.715332
H26 -0.039246 -2.156084 0.731555
C27 -0.282626 -2.752298 0.759826
H28 -0.309069 -2.914833 0.737036
H29 -0.255921 -2.876196 0.787861
C30 -0.353906 -2.538774 0.787325
H31 -0.326372 -2.379162 0.810038
H32 -0.377728 -2.411085 0.758506
C33 -0.426675 -2.690378 0.822316
C34 -0.412001 -2.876395 0.862395
H35 -0.348678 -2.913963 0.867739
C36 -0.478135 -3.011493 0.896198
CL37 -0.451866 -3.235192 0.944065
C38 -0.561608 -2.957509 0.889921
CL39 -0.647478 -3.107755 0.929989
C40 -0.576310 -2.771387 0.849675
H41 -0.639679 -2.726098 0.844675
C42 -0.509559 -2.639390 0.816068
H43 -0.522557 -2.494287 0.785831
