#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003823.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_20003823
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                 52.549
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   23.02494
_cell_length_b                   4.40205
_cell_length_c                   23.99180
_cell_volume                     1930.491
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.093_Generated_as_free23-p21c-02195
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003823
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 0.533886 3.775283 0.515338
C2 0.475933 3.723072 0.573809
O3 0.416450 3.859588 0.591065
H4 0.432073 3.986534 0.551674
C5 0.468000 3.515530 0.626931
C6 0.398007 3.484473 0.691962
H7 0.352279 3.610320 0.701758
C8 0.386478 3.292989 0.744474
H9 0.332386 3.271739 0.793949
C10 0.444888 3.128254 0.732450
H11 0.436239 2.978347 0.772430
C12 0.514649 3.156472 0.668400
H13 0.558777 3.024849 0.660280
C14 0.527450 3.349777 0.615177
N15 0.598695 3.372328 0.551288
H16 0.600897 3.494009 0.514713
C17 0.664093 3.222185 0.525621
C18 0.696985 3.242827 0.559205
H19 0.671518 3.376473 0.606421
C20 0.763421 3.093563 0.531195
H21 0.788151 3.112679 0.557547
C22 0.797664 2.922437 0.469023
C23 0.764298 2.901524 0.435858
H24 0.789392 2.769468 0.388427
C25 0.698224 3.051776 0.463845
H26 0.673452 3.034341 0.437567
C27 0.870313 2.764041 0.436955
H28 0.866973 2.635995 0.477203
H29 0.880091 2.603778 0.397984
C30 0.936606 2.990067 0.401266
H31 0.933651 3.141529 0.367629
H32 0.931445 3.128008 0.441356
C33 1.011245 2.837437 0.358007
C34 1.035694 2.679841 0.391163
H35 1.000873 2.667246 0.447783
C36 1.104883 2.540021 0.351734
CL37 1.130181 2.352762 0.397328
C38 1.150562 2.558954 0.277480
CL39 1.236459 2.395990 0.224398
C40 1.125904 2.717402 0.244572
H41 1.160481 2.735602 0.188011
C42 1.056818 2.855108 0.284367
H43 1.039190 2.976998 0.257889
