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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/20/00/37/20003749.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_20003749
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                 69.757
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.40432
_cell_length_b                   15.64536
_cell_length_c                   28.89985
_cell_volume                     1868.405
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.019_Generated_as_form1-p21c-04373
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003749
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 2.314526 0.422603 0.498689
C2 2.337859 0.396011 0.537533
O3 2.520291 0.438348 0.557197
H4 2.607412 0.486056 0.535757
C5 2.167614 0.319803 0.565515
C6 2.172114 0.308221 0.613660
H7 2.299223 0.353554 0.628591
C8 2.012835 0.239291 0.642857
H9 2.018014 0.232366 0.679747
C10 1.846526 0.180412 0.624295
H11 1.721751 0.127396 0.646764
C12 1.839934 0.190591 0.576586
H13 1.704649 0.145120 0.563401
C14 2.000160 0.259455 0.546364
N15 1.986965 0.268621 0.498438
H16 2.069429 0.325516 0.483364
C17 1.905517 0.214350 0.465774
C18 1.801613 0.253172 0.430191
H19 1.783379 0.321974 0.428907
C20 1.719039 0.203801 0.395905
H21 1.638908 0.235199 0.368848
C22 1.739067 0.114239 0.396569
C23 1.843559 0.074656 0.432155
H24 1.861877 0.005840 0.433136
C25 1.927673 0.124540 0.466343
H26 2.013692 0.093175 0.492677
C27 1.649815 0.062229 0.358679
H28 1.549284 0.001478 0.374474
H29 1.462955 0.096000 0.349841
C30 1.942820 0.046563 0.309773
H31 2.073522 0.105778 0.298435
H32 2.107888 0.001866 0.316998
C33 1.843457 0.013261 0.267649
C34 1.797585 -0.074596 0.262760
H35 1.834212 -0.118244 0.289188
C36 1.706508 -0.106323 0.223944
CL37 1.656220 -0.215552 0.221481
C38 1.660807 -0.048610 0.189120
CL39 1.553760 -0.080480 0.139624
C40 1.704963 0.039291 0.194326
H41 1.669400 0.083827 0.168075
C42 1.795718 0.070060 0.233204
H43 1.829359 0.137905 0.236496
