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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/20/00/37/20003772.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_20003772
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                 66.385
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   24.46502
_cell_length_b                   4.36245
_cell_length_c                   19.68723
_cell_volume                     1925.211
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.042_Generated_as_free346-p21c-08493
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003772
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 0.554734 2.841725 -0.024449
C2 0.546022 2.748494 0.038287
O3 0.496958 2.833040 0.093898
H4 0.476760 2.962963 0.071924
C5 0.586756 2.540787 0.055876
C6 0.569415 2.440751 0.129826
H7 0.527404 2.516260 0.171985
C8 0.605789 2.243884 0.149808
H9 0.591757 2.169044 0.206738
C10 0.660058 2.143099 0.096071
H11 0.688054 1.990107 0.111292
C12 0.677900 2.240350 0.022538
H13 0.719879 2.160161 -0.018324
C14 0.642090 2.438910 0.001358
N15 0.662538 2.533143 -0.073364
H16 0.635632 2.688674 -0.081642
C17 0.696329 2.373110 -0.138122
C18 0.667424 2.213679 -0.176067
H19 0.619318 2.213461 -0.155068
C20 0.700793 2.052554 -0.241253
H21 0.677995 1.928721 -0.269764
C22 0.763543 2.050930 -0.269188
C23 0.792293 2.213766 -0.231303
H24 0.840482 2.216136 -0.252413
C25 0.758749 2.374260 -0.166111
H26 0.781302 2.499758 -0.137758
C27 0.799947 1.875027 -0.339462
H28 0.836768 1.762558 -0.332497
H29 0.772306 1.697135 -0.347302
C30 0.825085 2.079994 -0.410829
H31 0.789054 2.212046 -0.414616
H32 0.856938 2.241072 -0.406092
C33 0.854482 1.892101 -0.481158
C34 0.915896 1.827456 -0.509779
H35 0.942540 1.915153 -0.481629
C36 0.943055 1.650256 -0.574415
CL37 1.018852 1.582616 -0.605612
C38 0.907714 1.535884 -0.610871
CL39 0.935774 1.315649 -0.690285
C40 0.846466 1.602101 -0.582052
H41 0.819340 1.516581 -0.609651
C42 0.819926 1.778520 -0.517771
H43 0.772670 1.826405 -0.496505
