#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003830.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_20003830
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           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.30570
_cell_length_b                   29.95726
_cell_length_c                   14.36155
_cell_volume                     1852.453
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.100_Generated_as_form4-p212121-00612
_cod_original_sg_symbol_H-M      'P 212121 '
_tcod_database_code              20003830
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 0.132597 0.256749 -0.421911
C2 0.096463 0.215911 -0.418325
O3 0.239536 0.190638 -0.479391
H4 0.361727 0.210367 -0.517055
C5 -0.106819 0.192729 -0.349893
C6 -0.197055 0.148525 -0.369905
H7 -0.118031 0.132977 -0.433556
C8 -0.389833 0.124507 -0.309272
H9 -0.457000 0.090711 -0.326312
C10 -0.497619 0.144566 -0.227667
H11 -0.649141 0.126387 -0.181175
C12 -0.410423 0.188410 -0.206610
H13 -0.496955 0.203392 -0.143386
C14 -0.215468 0.213020 -0.266611
N15 -0.132465 0.257035 -0.241964
H16 0.012069 0.271129 -0.288216
C17 -0.299468 0.288976 -0.191693
C18 -0.453760 0.322930 -0.240163
H19 -0.446085 0.324015 -0.315433
C20 -0.620023 0.355671 -0.191470
H21 -0.738524 0.381621 -0.229894
C22 -0.633944 0.354774 -0.093568
C23 -0.478170 0.320658 -0.044943
H24 -0.485832 0.319569 0.030243
C25 -0.310966 0.287970 -0.094003
H26 -0.189374 0.262137 -0.056418
C27 -0.816842 0.390433 -0.041901
H28 -0.985980 0.404287 -0.089358
H29 -0.944647 0.375147 0.014406
C30 -0.612799 0.429401 -0.001941
H31 -0.484656 0.417535 0.057850
H32 -0.444649 0.439134 -0.053828
C33 -0.803127 0.470277 0.024300
C34 -0.902653 0.477416 0.116205
H35 -0.840088 0.453713 0.169698
C36 -1.082065 0.515127 0.139103
CL37 -1.193647 0.521186 0.253685
C38 -1.164473 0.546211 0.068969
CL39 -1.384284 0.593430 0.089984
C40 -1.063722 0.538831 -0.022638
H41 -1.124427 0.562096 -0.077087
C42 -0.884111 0.501369 -0.044563
H43 -0.808744 0.496380 -0.115460
