#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003798.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_20003798
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                60.519
_cell_angle_beta                 59.288
_cell_angle_gamma                108.563
_cell_formula_units_Z            2
_cell_length_a                   4.38296
_cell_length_b                   25.22251
_cell_length_c                   17.65336
_cell_volume                     947.245
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.068_Generated_as_form4-p-1-02912
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003798
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 -2.338502 -0.415789 0.915614
C2 -2.732056 -0.450793 1.028975
O3 -3.067926 -0.536387 1.157661
H4 -2.921171 -0.555368 1.135287
C5 -2.868031 -0.404129 1.031335
C6 -3.339078 -0.454248 1.170289
H7 -3.584529 -0.524001 1.270508
C8 -3.497580 -0.415426 1.181198
H9 -3.862785 -0.455484 1.289032
C10 -3.188359 -0.325777 1.053319
H11 -3.313796 -0.296151 1.061521
C12 -2.717078 -0.274649 0.914645
H13 -2.484995 -0.205654 0.817284
C14 -2.549223 -0.312338 0.901115
N15 -2.067998 -0.257363 0.758183
H16 -1.988340 -0.290972 0.760927
C17 -1.831050 -0.187102 0.625914
C18 -1.913654 -0.208159 0.573804
H19 -2.158362 -0.278318 0.635440
C20 -1.685164 -0.138756 0.442436
H21 -1.758064 -0.156552 0.404857
C22 -1.368422 -0.047178 0.360892
C23 -1.279621 -0.025884 0.412542
H24 -1.034810 0.044082 0.351275
C25 -1.510300 -0.095696 0.544510
H26 -1.441194 -0.079174 0.583812
C27 -1.129437 0.026781 0.219299
H28 -1.403962 -0.007780 0.230458
H29 -1.109660 0.075106 0.205395
C30 -0.546437 0.083563 0.077223
H31 -0.254209 0.129957 0.052343
H32 -0.545770 0.035186 0.100363
C33 -0.363437 0.140639 -0.057503
C34 -0.147813 0.228038 -0.142303
H35 -0.112358 0.254961 -0.111411
C36 0.024911 0.281382 -0.267375
CL37 0.284433 0.387889 -0.363965
C38 -0.019198 0.246551 -0.308705
CL39 0.183379 0.306791 -0.460647
C40 -0.236415 0.158971 -0.223354
H41 -0.270560 0.131587 -0.253694
C42 -0.407886 0.106457 -0.098883
H43 -0.572781 0.039487 -0.035300
