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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/20/00/37/20003782.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_20003782
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                 82.183
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.91477
_cell_length_b                   4.42823
_cell_length_c                   24.57413
_cell_volume                     1931.368
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.052_Generated_as_form4-p21c-02418
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003782
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 1.466086 0.703117 0.965895
C2 1.525294 0.732241 0.934191
O3 1.585455 0.587927 0.945071
H4 1.569432 0.474930 0.977924
C5 1.534451 0.926933 0.884518
C6 1.606340 0.941425 0.852976
H7 1.652325 0.810238 0.865045
C8 1.619505 1.123819 0.806120
H9 1.675058 1.133207 0.782585
C10 1.560856 1.295548 0.790334
H11 1.570697 1.438744 0.754590
C12 1.489216 1.282741 0.820920
H13 1.445253 1.420125 0.807877
C14 1.474467 1.098175 0.867864
N15 1.401207 1.088403 0.897662
H16 1.398684 0.969052 0.932527
C17 1.334529 1.244998 0.892816
C18 1.295484 1.378013 0.940051
H19 1.317141 1.359806 0.978909
C20 1.228697 1.538355 0.937282
H21 1.199900 1.640520 0.974068
C22 1.199703 1.567732 0.887181
C23 1.238281 1.430576 0.839899
H24 1.216794 1.448366 0.801031
C25 1.305056 1.269480 0.842834
H26 1.333601 1.163675 0.806285
C27 1.127709 1.745860 0.884420
H28 1.117771 1.893301 0.919728
H29 1.135483 1.888878 0.848436
C30 1.056341 1.542798 0.882578
H31 1.062814 1.417183 0.844492
H32 1.052901 1.379595 0.915522
C33 0.983387 1.722849 0.887651
C34 0.961397 1.870262 0.841694
H35 0.996754 1.854367 0.802506
C36 0.894028 2.037348 0.845958
CL37 0.871850 2.209535 0.787053
C38 0.847744 2.057290 0.897426
CL39 0.764024 2.256361 0.907319
C40 0.870011 1.909221 0.943186
H41 0.834975 1.920638 0.982545
C42 0.937208 1.743968 0.938477
H43 0.952901 1.631712 0.974262
