#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003791.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_20003791
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                 33.497
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.16922
_cell_length_b                   34.58409
_cell_length_c                   12.25098
_cell_volume                     1910.218
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.061_Generated_as_form1-p21c-30-00397
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003791
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 -0.205673 0.474775 0.671936
C2 -0.053301 0.476200 0.670832
O3 0.216959 0.490052 0.513332
H4 0.242624 0.497557 0.424112
C5 -0.149463 0.462689 0.834043
C6 0.045237 0.468800 0.814385
H7 0.256287 0.483003 0.684024
C8 -0.029833 0.456769 0.961635
H9 0.122243 0.461805 0.943896
C10 -0.300862 0.438553 1.131469
H11 -0.359800 0.429450 1.245852
C12 -0.496103 0.432099 1.153302
H13 -0.702887 0.417634 1.285267
C14 -0.425573 0.443921 1.006933
N15 -0.626610 0.436724 1.032407
H16 -0.547714 0.445087 0.915847
C17 -0.874940 0.412464 1.162143
C18 -1.120809 0.416296 1.368268
H19 -1.123214 0.438209 1.432225
C20 -1.366828 0.391867 1.493567
H21 -1.554414 0.395209 1.652003
C22 -1.370974 0.363274 1.414265
C23 -1.125727 0.359607 1.207737
H24 -1.125011 0.337748 1.144215
C25 -0.879712 0.384143 1.082852
H26 -0.692442 0.380804 0.924546
C27 -1.639519 0.336985 1.552093
H28 -1.579646 0.311197 1.474074
H29 -1.707236 0.327750 1.670369
C30 -1.907365 0.357235 1.642360
H31 -1.938861 0.385624 1.694689
H32 -1.853958 0.361382 1.527453
C33 -2.195642 0.334770 1.813878
C34 -2.307019 0.312344 1.789307
H35 -2.187395 0.311025 1.646536
C36 -2.572623 0.291396 1.948524
CL37 -2.691836 0.264708 1.903960
C38 -2.730076 0.292981 2.136112
CL39 -3.057787 0.268340 2.340791
C40 -2.617814 0.315547 2.159635
H41 -2.734891 0.317008 2.301409
C42 -2.353182 0.336233 2.000232
H43 -2.270248 0.353300 2.021447
