#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003731.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_20003731
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                33.376
_cell_angle_beta                 60.737
_cell_angle_gamma                64.832
_cell_formula_units_Z            2
_cell_length_a                   4.41275
_cell_length_b                   21.52999
_cell_length_c                   20.64950
_cell_volume                     940.940
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.001_Generated_as_form1-p-1-03620
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003731
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 -1.872019 -0.568290 0.599646
C2 -1.688305 -0.627141 0.595056
O3 -1.681448 -0.601221 0.509989
H4 -1.838969 -0.537102 0.465785
C5 -1.466079 -0.725831 0.678346
C6 -1.267962 -0.782945 0.659249
H7 -1.285701 -0.754781 0.586872
C8 -1.047761 -0.875684 0.732214
H9 -0.896589 -0.917793 0.715448
C10 -1.022743 -0.912823 0.825886
H11 -0.851510 -0.983754 0.882033
C12 -1.219090 -0.857884 0.846812
H13 -1.191613 -0.888216 0.919294
C14 -1.443978 -0.764459 0.774741
N15 -1.638042 -0.711038 0.798823
H16 -1.772085 -0.641512 0.737607
C17 -1.620844 -0.722127 0.874182
C18 -1.657219 -0.826878 0.999785
H19 -1.703531 -0.900779 1.040222
C20 -1.633118 -0.836709 1.073397
H21 -1.659149 -0.918410 1.169743
C22 -1.573908 -0.740845 1.021782
C23 -1.544107 -0.635459 0.896290
H24 -1.499725 -0.560808 0.854943
C25 -1.568228 -0.626224 0.823214
H26 -1.541784 -0.544667 0.726799
C27 -1.541310 -0.750484 1.099991
H28 -1.426147 -0.832252 1.171592
H29 -1.364748 -0.687880 1.043807
C30 -1.896319 -0.733769 1.159092
H31 -2.029898 -0.658481 1.089391
H32 -2.058555 -0.803907 1.226192
C33 -1.853124 -0.723437 1.218566
C34 -1.851412 -0.819663 1.342031
H35 -1.882307 -0.901736 1.395027
C36 -1.810354 -0.810485 1.397285
CL37 -1.812849 -0.933642 1.549773
C38 -1.769868 -0.702397 1.327003
CL39 -1.716661 -0.680982 1.384908
C40 -1.772313 -0.606512 1.203677
H41 -1.743335 -0.523698 1.149379
C42 -1.812832 -0.616881 1.149859
H43 -1.812755 -0.542140 1.054913
