#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003740.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_20003740
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_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.663
_cell_angle_beta                 24.582
_cell_angle_gamma                91.028
_cell_formula_units_Z            2
_cell_length_a                   19.67960
_cell_length_b                   7.53507
_cell_length_c                   19.31116
_cell_volume                     958.303
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.010_Generated_as_form3-p-1-00946
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003740
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 0.894822 1.315166 -1.339065
C2 0.740569 1.306754 -1.201649
O3 0.747166 1.466852 -1.255468
H4 0.881676 1.563038 -1.404073
C5 0.545246 1.127793 -0.976265
C6 0.382471 1.143690 -0.836176
H7 0.401544 1.283527 -0.893609
C8 0.195109 0.980389 -0.622287
H9 0.071994 0.995027 -0.516755
C10 0.167204 0.798613 -0.544952
H11 0.022675 0.672142 -0.380150
C12 0.326671 0.780594 -0.681040
H13 0.301117 0.639512 -0.616528
C14 0.516351 0.942040 -0.897031
N15 0.675081 0.919622 -1.031110
H16 0.806977 1.057260 -1.176796
C17 0.686589 0.743641 -1.005535
C18 0.852395 0.793066 -1.125369
H19 0.965975 0.962085 -1.232584
C20 0.872890 0.624395 -1.107385
H21 1.001993 0.666366 -1.201343
C22 0.727490 0.402982 -0.969336
C23 0.561593 0.353649 -0.849683
H24 0.448393 0.184597 -0.742874
C25 0.541788 0.522812 -0.868352
H26 0.414191 0.480978 -0.776661
C27 0.750308 0.219694 -0.951310
H28 0.719858 0.112937 -0.957175
H29 0.902209 0.291101 -1.084096
C30 0.612440 0.077711 -0.748761
H31 0.617969 0.187774 -0.725267
H32 0.461619 -0.024375 -0.618038
C33 0.666860 -0.069021 -0.752144
C34 0.701851 -0.057598 -0.713887
H35 0.689712 0.056413 -0.681624
C36 0.752701 -0.192064 -0.717236
CL37 0.789666 -0.167816 -0.665042
C38 0.770651 -0.339989 -0.761766
CL39 0.835315 -0.510317 -0.773566
C40 0.734395 -0.351721 -0.798554
H41 0.746647 -0.464182 -0.831809
C42 0.681870 -0.218795 -0.792558
H43 0.653580 -0.232274 -0.820145
