#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003768.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_20003768
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                 25.534
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.19345
_cell_length_b                   19.77540
_cell_length_c                   13.08285
_cell_volume                     1917.410
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.038_Generated_as_free346-p21c-07509
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003768
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 -1.517917 0.467269 2.421078
C2 -1.608036 0.420426 2.563711
O3 -1.649259 0.422091 2.710173
H4 -1.595800 0.462892 2.672789
C5 -1.672930 0.360637 2.582136
C6 -1.769515 0.310351 2.750327
H7 -1.795145 0.316385 2.861574
C8 -1.833447 0.252364 2.776577
H9 -1.907794 0.214642 2.907185
C10 -1.801542 0.243322 2.634580
H11 -1.850549 0.198561 2.654160
C12 -1.706374 0.292528 2.467241
H13 -1.683373 0.284208 2.359524
C14 -1.641626 0.351688 2.438530
N15 -1.545193 0.399955 2.265695
H16 -1.477741 0.433725 2.228165
C17 -1.513161 0.405599 2.122245
C18 -1.652349 0.397396 2.215586
H19 -1.788201 0.387425 2.402176
C20 -1.616672 0.402173 2.068263
H21 -1.725421 0.395509 2.143205
C22 -1.440775 0.415337 1.824765
C23 -1.301621 0.424456 1.731720
H24 -1.165708 0.435023 1.545184
C25 -1.337977 0.419762 1.879894
H26 -1.229446 0.426799 1.805234
C27 -1.400918 0.418635 1.663489
H28 -1.525727 0.422987 1.769203
H29 -1.322300 0.463376 1.554374
C30 -1.296394 0.354199 1.501995
H31 -1.167408 0.351872 1.387558
H32 -1.372654 0.310439 1.616572
C33 -1.262303 0.349004 1.347060
C34 -1.178331 0.401697 1.193148
H35 -1.139516 0.447258 1.186948
C36 -1.143181 0.395677 1.046182
CL37 -1.039885 0.463129 0.863303
C38 -1.192648 0.335537 1.052975
CL39 -1.152535 0.322490 0.876936
C40 -1.277381 0.283197 1.207876
H41 -1.316302 0.236987 1.215855
C42 -1.311677 0.289899 1.353116
H43 -1.375364 0.248593 1.468843
