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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/20/00/37/20003767.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_20003767
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                 54.887
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   18.13278
_cell_length_b                   4.32779
_cell_length_c                   28.86182
_cell_volume                     1852.754
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.037_Generated_as_form4-p21c-04988
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003767
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 -0.993745 -0.359131 0.544358
C2 -1.071157 -0.256215 0.569200
O3 -1.118444 -0.324549 0.549185
H4 -1.080572 -0.454163 0.516782
C5 -1.115208 -0.049189 0.619606
C6 -1.203585 0.052837 0.641962
H7 -1.236707 -0.022882 0.622629
C8 -1.249507 0.251885 0.688668
H9 -1.317008 0.328698 0.704624
C10 -1.207612 0.353211 0.713986
H11 -1.242487 0.509498 0.749617
C12 -1.120263 0.252919 0.692846
H13 -1.088972 0.334522 0.712963
C14 -1.072930 0.052099 0.645821
N15 -0.985041 -0.042238 0.626483
H16 -0.957869 -0.185921 0.593195
C17 -0.919936 0.117376 0.628501
C18 -0.850016 0.268763 0.579875
H19 -0.846772 0.262410 0.541249
C20 -0.784453 0.431808 0.581153
H21 -0.731392 0.548611 0.543386
C22 -0.787957 0.445708 0.631081
C23 -0.857750 0.291049 0.679757
H24 -0.861338 0.298141 0.718446
C25 -0.923240 0.127108 0.678302
H26 -0.976441 0.007876 0.715681
C27 -0.716880 0.626865 0.631904
H28 -0.691935 0.808533 0.600704
H29 -0.747661 0.737323 0.672591
C30 -0.635544 0.424356 0.619302
H31 -0.658151 0.272854 0.654882
H32 -0.614105 0.278993 0.583234
C33 -0.554606 0.610539 0.606481
C34 -0.535412 0.644272 0.646957
H35 -0.578948 0.537161 0.688147
C36 -0.459673 0.813860 0.634373
CL37 -0.440891 0.840546 0.686468
C38 -0.402089 0.952297 0.580303
CL39 -0.307181 1.163432 0.560293
C40 -0.421776 0.918108 0.540147
H41 -0.378251 1.021889 0.498768
C42 -0.497317 0.749487 0.553112
H43 -0.511293 0.726811 0.521657
