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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/20/00/37/20003766.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_20003766
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                 27.200
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   46.06910
_cell_length_b                   4.48805
_cell_length_c                   19.89730
_cell_volume                     1880.489
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.036_Generated_as_free346-p21c-07325
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003766
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 0.953368 -0.010459 -0.656926
C2 0.959962 0.011357 -0.731934
O3 1.002927 -0.155052 -0.850043
H4 1.020352 -0.276317 -0.850730
C5 0.923577 0.220898 -0.700311
C6 0.943828 0.260666 -0.809009
H7 0.984478 0.138128 -0.911135
C8 0.912228 0.457248 -0.787250
H9 0.928679 0.484611 -0.872294
C10 0.859894 0.618742 -0.656331
H11 0.835686 0.772925 -0.639490
C12 0.838946 0.580745 -0.546997
H13 0.798437 0.707305 -0.446595
C14 0.869855 0.382745 -0.566474
N15 0.846457 0.348931 -0.452276
H16 0.868937 0.190510 -0.472203
C17 0.810924 0.539960 -0.338287
C18 0.841481 0.694703 -0.349275
H19 0.892023 0.669520 -0.445929
C20 0.806847 0.883194 -0.235421
H21 0.830997 1.002170 -0.245512
C22 0.740950 0.916906 -0.108332
C23 0.710357 0.760859 -0.097417
H24 0.659639 0.783107 0.000127
C25 0.745262 0.573135 -0.212035
H26 0.721110 0.451280 -0.201523
C27 0.703487 1.115768 0.016333
H28 0.733119 1.300067 -0.029197
H29 0.662974 1.208756 0.073764
C30 0.680051 0.943549 0.128545
H31 0.646232 0.775287 0.183046
H32 0.719816 0.827650 0.068886
C33 0.650147 1.143736 0.243011
C34 0.584307 1.194185 0.379081
H35 0.554958 1.089265 0.401775
C36 0.556173 1.378075 0.485940
CL37 0.474765 1.425707 0.650106
C38 0.595000 1.513615 0.455534
CL39 0.565696 1.741753 0.578506
C40 0.660814 1.462633 0.319213
H41 0.690787 1.564597 0.295042
C42 0.688259 1.279912 0.213624
H43 0.738981 1.244412 0.109418
