#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003792.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_20003792
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                 77.785
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.39933
_cell_length_b                   13.69347
_cell_length_c                   11.31659
_cell_volume                     1877.942
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.062_Generated_as_form1-p21c-02017
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003792
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 0.493332 0.913720 -0.081383
C2 0.550191 0.865353 -0.025556
O3 0.595334 0.910293 0.054255
H4 0.570628 0.976825 0.055420
C5 0.575811 0.759441 -0.043722
C6 0.646920 0.717088 0.024243
H7 0.679655 0.761162 0.087468
C8 0.676552 0.618570 0.011540
H9 0.731959 0.588040 0.063927
C10 0.635774 0.560394 -0.070082
H11 0.659713 0.484575 -0.081205
C12 0.564518 0.600612 -0.137783
H13 0.535531 0.553946 -0.201266
C14 0.532132 0.699596 -0.125157
N15 0.458467 0.738543 -0.193101
H16 0.456114 0.811630 -0.190733
C17 0.382589 0.697994 -0.255904
C18 0.348014 0.756799 -0.342424
H19 0.379806 0.830037 -0.358624
C20 0.273653 0.721363 -0.410094
H21 0.249151 0.767918 -0.477040
C22 0.232470 0.625497 -0.392404
C23 0.265571 0.566890 -0.304353
H24 0.234534 0.493211 -0.288852
C25 0.339258 0.603061 -0.236356
H26 0.362417 0.556566 -0.169120
C27 0.154612 0.585050 -0.468138
H28 0.131372 0.511297 -0.439337
H29 0.079859 0.628024 -0.452424
C30 0.207308 0.584389 -0.607178
H31 0.207973 0.658208 -0.640832
H32 0.292401 0.561598 -0.620299
C33 0.149898 0.517841 -0.682153
C34 0.165672 0.416423 -0.679571
H35 0.218007 0.387149 -0.623150
C36 0.115751 0.353062 -0.749800
CL37 0.143042 0.229721 -0.741696
C38 0.047197 0.392328 -0.823651
CL39 -0.018641 0.321234 -0.913062
C40 0.031312 0.493962 -0.825694
H41 -0.020698 0.524953 -0.881553
C42 0.082608 0.556268 -0.756003
H43 0.070262 0.634297 -0.759536
