#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003764.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_20003764
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                 93.231
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.41260
_cell_length_b                   12.37299
_cell_length_c                   35.02766
_cell_volume                     1909.367
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.034_Generated_as_free23-p21c-03193
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003764
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 -1.801855 0.922679 0.484852
C2 -1.736850 0.884745 0.516868
O3 -1.852856 0.929318 0.546752
H4 -1.980546 0.986501 0.536639
C5 -1.529028 0.791960 0.524463
C6 -1.471962 0.759222 0.562782
H7 -1.581055 0.801071 0.585363
C8 -1.275581 0.673254 0.572194
H9 -1.232989 0.649582 0.601706
C10 -1.132795 0.618982 0.543341
H11 -0.978562 0.553539 0.550416
C12 -1.188151 0.649859 0.505237
H13 -1.072290 0.607072 0.483592
C14 -1.386568 0.735682 0.495041
N15 -1.435460 0.763964 0.456058
H16 -1.553070 0.832709 0.451907
C17 -1.301115 0.725705 0.423441
C18 -1.139396 0.797365 0.401241
H19 -1.120337 0.881650 0.409199
C20 -0.996617 0.759874 0.369020
H21 -0.869025 0.815839 0.352565
C22 -1.014698 0.650191 0.358509
C23 -1.182013 0.578712 0.380409
H24 -1.200205 0.494258 0.372719
C25 -1.325076 0.616640 0.412611
H26 -1.453784 0.561449 0.429302
C27 -0.851636 0.610214 0.324087
H28 -0.666005 0.664665 0.319326
H29 -0.752931 0.531865 0.330474
C30 -1.058912 0.602039 0.286366
H31 -1.214443 0.535135 0.288676
H32 -1.194374 0.674640 0.283234
C33 -0.878081 0.588133 0.250961
C34 -0.778802 0.679723 0.231526
H35 -0.831798 0.759145 0.242012
C36 -0.612228 0.669712 0.198699
CL37 -0.503326 0.788231 0.177208
C38 -0.542458 0.565310 0.184977
CL39 -0.340628 0.544193 0.144768
C40 -0.640534 0.473653 0.204631
H41 -0.588650 0.393614 0.194424
C42 -0.806701 0.484920 0.237397
H43 -0.879962 0.413774 0.252145
