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#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003750.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_20003750
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                20.414
_cell_angle_beta                 103.486
_cell_angle_gamma                113.523
_cell_formula_units_Z            2
_cell_length_a                   8.10663
_cell_length_b                   19.81791
_cell_length_c                   20.62668
_cell_volume                     951.503
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.020_Generated_as_form1-p-1-02518
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003750
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -0.513677 -0.921349 1.362152
C2 -0.636274 -0.877035 1.331528
O3 -0.715325 -0.952844 1.450076
H4 -0.652715 -1.029508 1.541707
C5 -0.705277 -0.744536 1.170016
C6 -0.842372 -0.702614 1.150884
H7 -0.894614 -0.767108 1.252631
C8 -0.913436 -0.579108 1.002116
H9 -1.019400 -0.549382 0.989662
C10 -0.847720 -0.493996 0.869223
H11 -0.901564 -0.397769 0.753848
C12 -0.712455 -0.533697 0.885776
H13 -0.665029 -0.466670 0.781412
C14 -0.639110 -0.658121 1.034532
N15 -0.504701 -0.696588 1.046995
H16 -0.481661 -0.811661 1.173591
C17 -0.391323 -0.597705 0.911923
C18 -0.374507 -0.737623 0.994013
H19 -0.450367 -0.919575 1.159045
C20 -0.259898 -0.643221 0.862972
H21 -0.249179 -0.754266 0.929530
C22 -0.159294 -0.406267 0.647211
C23 -0.176902 -0.266921 0.565778
H24 -0.101464 -0.085024 0.400912
C25 -0.291416 -0.361677 0.696904
H26 -0.301100 -0.250641 0.630602
C27 -0.029559 -0.300337 0.503676
H28 0.123098 -0.181967 0.426478
H29 -0.029065 -0.433137 0.595839
C30 -0.097131 -0.171186 0.335614
H31 -0.248384 -0.289706 0.412374
H32 -0.100027 -0.040152 0.245021
C33 0.035487 -0.063805 0.191698
C34 0.127625 0.170958 -0.023888
H35 0.103355 0.275590 -0.087496
C36 0.250905 0.271458 -0.157737
CL37 0.356414 0.561431 -0.420309
C38 0.282618 0.133467 -0.073523
CL39 0.431836 0.236773 -0.221133
C40 0.189019 -0.101137 0.141691
H41 0.211315 -0.208097 0.207502
C42 0.066331 -0.198948 0.272967
H43 -0.004482 -0.379849 0.437975
