#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003734.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_20003734
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                 58.390
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.00853
_cell_length_b                   10.28108
_cell_length_c                   16.39229
_cell_volume                     1867.069
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.004_Generated_as_free23-p21c-15654
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003734
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 0.867139 1.013803 0.059958
C2 0.870963 1.038119 0.132094
O3 0.975189 1.029821 0.126385
H4 1.033209 1.008029 0.060877
C5 0.764608 1.070987 0.227906
C6 0.784756 1.101444 0.302371
H7 0.875692 1.101372 0.288517
C8 0.688745 1.131743 0.394561
H9 0.706004 1.154712 0.450717
C10 0.570636 1.131612 0.414297
H11 0.496626 1.153926 0.485753
C12 0.548841 1.102510 0.341274
H13 0.456839 1.102080 0.357812
C14 0.644350 1.073308 0.247712
N15 0.618075 1.043781 0.176405
H16 0.689378 1.009881 0.115726
C17 0.519260 1.073091 0.167317
C18 0.483617 0.980230 0.124520
H19 0.530674 0.888597 0.100729
C20 0.386495 1.004576 0.112275
H21 0.360626 0.930974 0.079229
C22 0.323318 1.123053 0.142601
C23 0.359008 1.216208 0.185964
H24 0.311394 1.307536 0.210237
C25 0.456546 1.191694 0.197926
H26 0.483298 1.265121 0.230418
C27 0.216887 1.148488 0.130143
H28 0.204235 1.065928 0.095413
H29 0.136662 1.155302 0.200617
C30 0.227354 1.274267 0.071688
H31 0.253348 1.355872 0.098393
H32 0.298089 1.260370 -0.002208
C33 0.109634 1.307789 0.077732
C34 0.095881 1.288495 -0.000944
H35 0.170457 1.250404 -0.067161
C36 -0.013934 1.317409 0.005568
CL37 -0.022813 1.288359 -0.094302
C38 -0.111900 1.366841 0.092471
CL39 -0.251060 1.404455 0.108921
C40 -0.097233 1.386160 0.170514
H41 -0.171143 1.423134 0.237187
C42 0.012264 1.357261 0.163447
H43 0.020848 1.372734 0.224892
