#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003744.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_20003744
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                 60.197
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   19.09621
_cell_length_b                   4.32530
_cell_length_c                   27.09772
_cell_volume                     1942.162
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.014_Generated_as_form2-p21c-00950
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003744
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 0.995193 -1.827483 -0.042835
C2 1.062554 -1.711651 -0.060322
O3 1.103509 -1.786326 -0.034990
H4 1.069754 -1.930328 -0.005736
C5 1.101460 -1.489407 -0.108376
C6 1.177744 -1.368461 -0.122174
H7 1.205962 -1.437861 -0.097783
C8 1.217687 -1.157937 -0.166962
H9 1.275811 -1.065708 -0.176643
C10 1.181961 -1.064793 -0.198636
H11 1.212369 -0.900763 -0.232925
C12 1.106409 -1.182358 -0.185503
H13 1.079663 -1.106128 -0.210316
C14 1.065108 -1.394394 -0.140640
N15 0.989225 -1.507541 -0.129513
H16 0.967637 -1.670451 -0.099104
C17 0.927327 -1.350121 -0.132214
C18 0.861963 -1.234463 -0.082221
H19 0.859295 -1.267504 -0.041803
C20 0.799771 -1.073339 -0.084277
H21 0.750092 -0.983646 -0.045364
C22 0.802229 -1.027787 -0.136529
C23 0.867478 -1.147409 -0.186525
H24 0.870181 -1.115397 -0.226959
C25 0.929598 -1.307961 -0.184258
H26 0.979340 -1.399149 -0.222780
C27 0.735307 -0.851048 -0.139049
H28 0.710921 -0.681210 -0.105390
H29 0.760774 -0.725950 -0.178752
C30 0.665039 -1.062302 -0.133582
H31 0.689378 -1.231485 -0.167363
H32 0.639650 -1.187804 -0.093884
C33 0.598397 -0.882846 -0.136050
C34 0.532322 -0.769849 -0.085870
H35 0.529276 -0.812002 -0.045531
C36 0.470167 -0.603861 -0.087438
CL37 0.391449 -0.476234 -0.023334
C38 0.474350 -0.549138 -0.140428
CL39 0.400938 -0.349823 -0.146968
C40 0.540750 -0.661711 -0.190540
H41 0.544635 -0.621392 -0.231195
C42 0.602262 -0.827671 -0.188434
H43 0.652665 -0.913736 -0.227416
