#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003777.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_20003777
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                 84.157
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.68567
_cell_length_b                   4.64996
_cell_length_c                   34.86191
_cell_volume                     1884.481
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.047_Generated_as_form2-p21c-00469
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003777
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 0.568843 -2.101007 0.233265
C2 0.623650 -2.098708 0.261661
O3 0.594981 -2.280361 0.289810
H4 0.534105 -2.394769 0.281292
C5 0.719788 -1.898377 0.267065
C6 0.761880 -1.894133 0.303572
H7 0.724309 -2.034628 0.326171
C8 0.851733 -1.710858 0.311197
H9 0.882768 -1.711231 0.339346
C10 0.900373 -1.526453 0.282509
H11 0.969135 -1.382944 0.288403
C12 0.859814 -1.527754 0.246130
H13 0.898795 -1.381969 0.224613
C14 0.770144 -1.712577 0.237610
N15 0.732396 -1.709528 0.200291
H16 0.670764 -1.854887 0.197050
C17 0.744510 -1.507917 0.170236
C18 0.645207 -1.388860 0.157213
H19 0.561299 -1.449565 0.170691
C20 0.653089 -1.189050 0.126949
H21 0.575199 -1.099240 0.117570
C22 0.761236 -1.106712 0.108932
C23 0.861193 -1.226787 0.121814
H24 0.945048 -1.166152 0.108324
C25 0.852692 -1.426875 0.152175
H26 0.929862 -1.520071 0.161478
C27 0.769265 -0.893421 0.075657
H28 0.702135 -0.734067 0.080835
H29 0.850404 -0.780892 0.074502
C30 0.758377 -1.042123 0.035780
H31 0.824299 -1.204873 0.031124
H32 0.676569 -1.152297 0.037040
C33 0.769185 -0.835373 0.001738
C34 0.671444 -0.745128 -0.015422
H35 0.587577 -0.823343 -0.004202
C36 0.681268 -0.555206 -0.047030
CL37 0.556243 -0.456245 -0.066144
C38 0.791488 -0.454192 -0.061799
CL39 0.814135 -0.221887 -0.100455
C40 0.888818 -0.544654 -0.044591
H41 0.973208 -0.469114 -0.055679
C42 0.877814 -0.732768 -0.013087
H43 0.953749 -0.798369 -0.000254
