#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003753.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_20003753
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                 101.891
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.36572
_cell_length_b                   33.03780
_cell_length_c                   13.73779
_cell_volume                     1938.934
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.023_Generated_as_form2-p21c-00022
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003753
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 -0.836679 0.006500 -0.079360
C2 -0.757430 -0.029363 -0.079127
O3 -0.832135 -0.053569 -0.011964
H4 -0.946264 -0.037015 0.025820
C5 -0.581095 -0.047708 -0.149753
C6 -0.506763 -0.089274 -0.138743
H7 -0.577973 -0.106469 -0.080142
C8 -0.341677 -0.108818 -0.202406
H9 -0.286030 -0.140632 -0.192428
C10 -0.246473 -0.086962 -0.277805
H11 -0.116074 -0.101661 -0.326589
C12 -0.317304 -0.045767 -0.289578
H13 -0.236913 -0.029629 -0.347799
C14 -0.485521 -0.025409 -0.226854
N15 -0.552615 0.016322 -0.241898
H16 -0.663608 0.028220 -0.191497
C17 -0.416955 0.045567 -0.293615
C18 -0.252666 0.078088 -0.241724
H19 -0.232749 0.080836 -0.162338
C20 -0.109992 0.107160 -0.292140
H21 0.017733 0.131848 -0.250765
C22 -0.130542 0.103998 -0.395443
C23 -0.299003 0.071666 -0.447555
H24 -0.317557 0.068942 -0.526872
C25 -0.443008 0.042834 -0.396894
H26 -0.574644 0.018354 -0.437439
C27 0.027315 0.134988 -0.450566
H28 0.215843 0.149312 -0.398691
H29 0.132003 0.119424 -0.504674
C30 -0.200512 0.168410 -0.504926
H31 -0.387426 0.154141 -0.557607
H32 -0.306542 0.183804 -0.450742
C33 -0.037130 0.199302 -0.558760
C34 0.116456 0.232574 -0.506680
H35 0.115363 0.235880 -0.428590
C36 0.270571 0.261486 -0.554396
CL37 0.452276 0.301172 -0.482917
C38 0.270962 0.256948 -0.657029
CL39 0.451983 0.290864 -0.722788
C40 0.117149 0.223519 -0.708934
H41 0.114997 0.219631 -0.787158
C42 -0.035870 0.194945 -0.660371
H43 -0.153676 0.169593 -0.701777
