#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003779.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_20003779
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                26.311
_cell_angle_beta                 39.082
_cell_angle_gamma                47.304
_cell_formula_units_Z            2
_cell_length_a                   15.57188
_cell_length_b                   17.75341
_cell_length_c                   12.35797
_cell_volume                     952.743
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.049_Generated_as_form2-p-1-01279
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003779
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 0.628772 0.453055 -0.025899
C2 0.622879 0.315642 0.108180
O3 0.510272 0.271665 0.221653
H4 0.451945 0.363911 0.170104
C5 0.733365 0.194753 0.151751
C6 0.714819 0.050552 0.287858
H7 0.622350 0.030588 0.357112
C8 0.814432 -0.068425 0.335635
H9 0.798680 -0.177785 0.439186
C10 0.934274 -0.045736 0.249567
H11 1.011609 -0.136984 0.285368
C12 0.954295 0.095349 0.116548
H13 1.047087 0.107749 0.056614
C14 0.855951 0.217981 0.063151
N15 0.878575 0.359942 -0.072101
H16 0.794408 0.422516 -0.057774
C17 0.991092 0.424375 -0.204307
C18 0.966158 0.498214 -0.174065
H19 0.862857 0.503638 -0.050768
C20 1.074432 0.565117 -0.301797
H21 1.052825 0.621343 -0.275548
C22 1.209951 0.559675 -0.463432
C23 1.234989 0.486264 -0.494611
H24 1.338423 0.480866 -0.617749
C25 1.126441 0.420216 -0.367780
H26 1.148015 0.366915 -0.398487
C27 1.327515 0.632064 -0.601961
H28 1.287830 0.671028 -0.536410
H29 1.394872 0.532130 -0.522474
C30 1.412292 0.787637 -0.936690
H31 1.462687 0.746730 -1.005618
H32 1.342837 0.882024 -1.014359
C33 1.519243 0.867454 -1.067266
C34 1.503969 1.029454 -1.216495
H35 1.415993 1.098356 -1.240680
C36 1.601417 1.102821 -1.334017
CL37 1.574699 1.303814 -1.518297
C38 1.715596 1.011492 -1.298477
CL39 1.838370 1.088123 -1.426385
C40 1.731169 0.850277 -1.151564
H41 1.818319 0.779705 -1.124566
C42 1.634144 0.779186 -1.038030
H43 1.647919 0.655026 -0.925653
