#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003760.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_20003760
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                 96.113
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.40529
_cell_length_b                   24.83081
_cell_length_c                   17.08137
_cell_volume                     1857.854
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.030_Generated_as_form1-p21c-30-01499
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003760
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 -1.797222 -0.464603 0.964236
C2 -1.853399 -0.426367 1.006607
O3 -2.047433 -0.433923 1.058789
H4 -2.114238 -0.470607 1.052337
C5 -1.717485 -0.371639 1.003498
C6 -1.783800 -0.334005 1.061248
H7 -1.930839 -0.345455 1.105363
C8 -1.662679 -0.281822 1.062665
H9 -1.715923 -0.253732 1.107569
C10 -1.471836 -0.266588 1.006492
H11 -1.375499 -0.226643 1.007680
C12 -1.403284 -0.303290 0.948898
H13 -1.250384 -0.290605 0.907235
C14 -1.524766 -0.355967 0.945730
N15 -1.450666 -0.392607 0.887088
H16 -1.523750 -0.430033 0.896401
C17 -1.303165 -0.388504 0.818324
C18 -1.153612 -0.434382 0.793634
H19 -1.152001 -0.471186 0.827523
C20 -1.002291 -0.433153 0.725518
H21 -0.887427 -0.468981 0.708273
C22 -0.998909 -0.385794 0.680441
C23 -1.150638 -0.339835 0.704524
H24 -1.152675 -0.303020 0.670707
C25 -1.302454 -0.341447 0.772600
H26 -1.421512 -0.306058 0.789177
C27 -0.836081 -0.384494 0.606298
H28 -0.719962 -0.346387 0.602871
H29 -0.663524 -0.415586 0.609943
C30 -1.058647 -0.392739 0.529358
H31 -1.189580 -0.428937 0.535387
H32 -1.220002 -0.359899 0.523486
C33 -0.898639 -0.396854 0.454976
C34 -0.877384 -0.351922 0.405890
H35 -0.974676 -0.313867 0.421287
C36 -0.733072 -0.355826 0.336509
CL37 -0.722183 -0.298253 0.280166
C38 -0.606965 -0.405751 0.315771
CL39 -0.428022 -0.415245 0.231514
C40 -0.627353 -0.450423 0.365429
H41 -0.532333 -0.488698 0.350359
C42 -0.771473 -0.446034 0.434402
H43 -0.784700 -0.480830 0.471655
