#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003747.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_20003747
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           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   34.23429
_cell_length_b                   11.65670
_cell_length_c                   4.66198
_cell_volume                     1860.404
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.017_Generated_as_form4-p212121-02087
_cod_original_sg_symbol_H-M      'P 212121 '
_tcod_database_code              20003747
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -0.234161 0.065060 1.873445
C2 -0.263270 0.127304 1.873767
O3 -0.291417 0.105306 2.056791
H4 -0.282171 0.041965 2.169415
C5 -0.269530 0.225230 1.674835
C6 -0.306978 0.275662 1.668782
H7 -0.329753 0.243077 1.807441
C8 -0.315311 0.367542 1.485649
H9 -0.344186 0.404845 1.484057
C10 -0.286376 0.410314 1.304289
H11 -0.292778 0.480871 1.161555
C12 -0.249064 0.361546 1.307751
H13 -0.227326 0.396073 1.164627
C14 -0.239902 0.269353 1.491489
N15 -0.201701 0.223073 1.490017
H16 -0.197984 0.160733 1.635597
C17 -0.171515 0.226954 1.287390
C18 -0.158784 0.124365 1.161540
H19 -0.172638 0.044164 1.217645
C20 -0.128355 0.124331 0.960475
H21 -0.119251 0.044136 0.864853
C22 -0.109800 0.227552 0.884325
C23 -0.122337 0.330617 1.011943
H24 -0.108377 0.410690 0.957141
C25 -0.152980 0.330106 1.212395
H26 -0.162097 0.409517 1.310920
C27 -0.076327 0.226200 0.669615
H28 -0.081871 0.160530 0.510957
H29 -0.075094 0.307232 0.557407
C30 -0.035872 0.202392 0.815785
H31 -0.028349 0.274500 0.950621
H32 -0.038761 0.128814 0.955479
C33 -0.002946 0.179600 0.603984
C34 0.021534 0.268828 0.509694
H35 0.016786 0.354892 0.587517
C36 0.052273 0.247424 0.316558
CL37 0.080845 0.362671 0.213997
C38 0.058564 0.134166 0.215716
CL39 0.095524 0.098180 -0.019570
C40 0.033903 0.045367 0.309134
H41 0.038409 -0.041257 0.233345
C42 0.003408 0.067904 0.501268
H43 -0.015272 -0.001359 0.570656
