#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003796.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_20003796
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                52.797
_cell_angle_beta                 85.490
_cell_angle_gamma                83.244
_cell_formula_units_Z            2
_cell_length_a                   11.76203
_cell_length_b                   4.44121
_cell_length_c                   22.94813
_cell_volume                     948.135
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.066_Generated_as_free346-p-1-02604
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003796
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 1.910725 -0.560802 0.468966
C2 1.878418 -0.824272 0.530256
O3 1.930571 -0.912070 0.587821
H4 1.988155 -0.736746 0.569146
C5 1.784524 -1.059021 0.544864
C6 1.764361 -1.367420 0.618262
H7 1.816455 -1.423151 0.661110
C8 1.677959 -1.603937 0.636881
H9 1.663909 -1.839335 0.693441
C10 1.610310 -1.535616 0.582146
H11 1.543488 -1.716895 0.596150
C12 1.629082 -1.231507 0.509180
H13 1.575365 -1.185492 0.468183
C14 1.715289 -0.988803 0.489066
N15 1.729399 -0.682407 0.414503
H16 1.784184 -0.506918 0.407989
C17 1.728346 -0.675467 0.352737
C18 1.626743 -0.683809 0.325659
H19 1.546154 -0.693553 0.352274
C20 1.628760 -0.678381 0.263794
H21 1.549688 -0.686923 0.243979
C22 1.733052 -0.662161 0.227894
C23 1.834631 -0.648995 0.254566
H24 1.915626 -0.634861 0.227712
C25 1.831877 -0.654397 0.316351
H26 1.910628 -0.643467 0.336032
C27 1.736529 -0.655166 0.160708
H28 1.820126 -0.772470 0.156723
H29 1.674950 -0.836266 0.167289
C30 1.711266 -0.245796 0.087942
H31 1.621553 -0.154810 0.086680
H32 1.758912 -0.052110 0.087946
C33 1.743856 -0.216820 0.019350
C34 1.661628 -0.221708 -0.021298
H35 1.573162 -0.247371 -0.003486
C36 1.693178 -0.192327 -0.084955
CL37 1.586183 -0.198420 -0.131694
C38 1.809485 -0.158479 -0.108058
CL39 1.858203 -0.121602 -0.184980
C40 1.891127 -0.153988 -0.067157
H41 1.979917 -0.126343 -0.084480
C42 1.858572 -0.183331 -0.004002
H43 1.922264 -0.179444 0.026920
