#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003790.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_20003790
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                   4.41132
_cell_length_b                   32.84145
_cell_length_c                   13.15087
_cell_volume                     1905.221
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.060_Generated_as_form3-p212121-03445
_cod_original_sg_symbol_H-M      'P 212121 '
_tcod_database_code              20003790
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 -0.797110 -0.245820 0.078132
C2 -0.748774 -0.282833 0.076062
O3 -0.895700 -0.305279 0.009833
H4 -1.030136 -0.286951 -0.024545
C5 -0.527078 -0.303946 0.142955
C6 -0.445442 -0.344300 0.118557
H7 -0.544234 -0.358913 0.052668
C8 -0.235970 -0.365783 0.178015
H9 -0.174590 -0.396560 0.157434
C10 -0.104356 -0.347294 0.262840
H11 0.059264 -0.363749 0.308221
C12 -0.183429 -0.307308 0.288303
H13 -0.079089 -0.293401 0.353958
C14 -0.393758 -0.285200 0.229453
N15 -0.467753 -0.245110 0.258954
H16 -0.632626 -0.232778 0.216352
C17 -0.288047 -0.215490 0.305596
C18 -0.135929 -0.186632 0.245935
H19 -0.153675 -0.187606 0.164011
C20 0.040199 -0.156263 0.291962
H21 0.156136 -0.134203 0.244850
C22 0.064819 -0.154433 0.398523
C23 -0.088075 -0.183507 0.458207
H24 -0.072607 -0.182423 0.540161
C25 -0.263821 -0.213868 0.411751
H26 -0.382910 -0.235816 0.457936
C27 0.250722 -0.121027 0.448615
H28 0.369507 -0.133505 0.513288
H29 0.420137 -0.110219 0.395697
C30 0.050022 -0.084271 0.484247
H31 -0.070155 -0.072203 0.419281
H32 -0.119241 -0.095287 0.536944
C33 0.227764 -0.050008 0.534112
C34 0.381139 -0.021190 0.474250
H35 0.373445 -0.023848 0.392403
C36 0.542391 0.011060 0.519289
CL37 0.718506 0.045233 0.438759
C38 0.552645 0.014344 0.626736
CL39 0.743159 0.052819 0.689864
C40 0.400290 -0.014776 0.686109
H41 0.405336 -0.012687 0.767982
C42 0.238395 -0.046575 0.640384
H43 0.119965 -0.068352 0.687541
