#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003819.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_20003819
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                 77.656
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.51175
_cell_length_b                   10.09973
_cell_length_c                   22.93374
_cell_volume                     1925.952
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.089_Generated_as_free23-p21c-09570
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003819
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 -1.495223 1.491792 0.437500
C2 -1.641343 1.510616 0.444050
O3 -1.729375 1.517881 0.498403
H4 -1.654679 1.508329 0.524162
C5 -1.726709 1.525300 0.394107
C6 -1.893881 1.550037 0.407901
H7 -1.957263 1.557459 0.453958
C8 -1.980092 1.565866 0.362723
H9 -2.108226 1.584859 0.374234
C10 -1.900604 1.557023 0.302927
H11 -1.966792 1.569290 0.268010
C12 -1.735065 1.532382 0.288378
H13 -1.676052 1.524802 0.241881
C14 -1.646209 1.516998 0.333211
N15 -1.479506 1.491230 0.316964
H16 -1.431219 1.466983 0.351723
C17 -1.364296 1.510053 0.264134
C18 -1.244100 1.413840 0.248419
H19 -1.242954 1.327779 0.276301
C20 -1.124805 1.427748 0.196242
H21 -1.033608 1.352007 0.184633
C22 -1.123725 1.538872 0.159146
C23 -1.244108 1.635839 0.175119
H24 -1.245161 1.721870 0.147143
C25 -1.363627 1.621542 0.227420
H26 -1.454488 1.697370 0.239364
C27 -0.995196 1.551230 0.102092
H28 -0.919742 1.464406 0.097430
H29 -1.054300 1.550584 0.064954
C30 -0.884151 1.676711 0.097273
H31 -0.955745 1.765032 0.096962
H32 -0.833061 1.681374 0.136509
C33 -0.750084 1.675656 0.041282
C34 -0.587751 1.681290 0.045263
H35 -0.557352 1.686866 0.088621
C36 -0.464096 1.680232 -0.006450
CL37 -0.268932 1.689924 0.003308
C38 -0.503033 1.672224 -0.063447
CL39 -0.361409 1.670640 -0.129876
C40 -0.665167 1.666305 -0.067197
H41 -0.696960 1.660937 -0.110328
C42 -0.787250 1.668739 -0.015460
H43 -0.911047 1.665301 -0.019705
