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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/20/00/37/20003773.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_20003773
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                12.098
_cell_angle_beta                 87.879
_cell_angle_gamma                94.635
_cell_formula_units_Z            2
_cell_length_a                   8.93873
_cell_length_b                   27.16513
_cell_length_c                   22.59081
_cell_volume                     952.929
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.043_Generated_as_form2-p-1-00707
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003773
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 1.920478 1.520078 -1.968993
C2 2.069247 1.677174 -2.132166
O3 2.210831 1.705822 -2.193138
H4 2.166071 1.592794 -2.094945
C5 2.100411 1.831982 -2.258030
C6 2.279657 2.009698 -2.448971
H7 2.389724 2.031794 -2.501895
C8 2.318312 2.159144 -2.572033
H9 2.456525 2.294388 -2.717939
C10 2.178791 2.133473 -2.506244
H11 2.208849 2.249297 -2.601814
C12 2.000324 1.958220 -2.317244
H13 1.895037 1.941191 -2.268764
C14 1.958112 1.806815 -2.192227
N15 1.776940 1.630672 -2.001688
H16 1.764909 1.529520 -1.920381
C17 1.609922 1.525997 -1.848986
C18 1.479842 1.233463 -1.505553
H19 1.510905 1.095648 -1.365207
C20 1.308966 1.115847 -1.339308
H21 1.210630 0.889407 -1.073675
C22 1.265876 1.291227 -1.516829
C23 1.395741 1.584971 -1.862048
H24 1.363703 1.722275 -2.002010
C25 1.566613 1.701530 -2.027043
H26 1.663654 1.927726 -2.292925
C27 1.080510 1.165899 -1.339493
H28 1.024461 0.949307 -1.071052
H29 1.094548 1.281483 -1.435723
C30 0.945602 1.174393 -1.390448
H31 1.002075 1.391125 -1.658745
H32 0.931691 1.059146 -1.294656
C33 0.761144 1.052904 -1.217234
C34 0.612046 0.785820 -0.918292
H35 0.628729 0.667776 -0.813468
C36 0.441795 0.669954 -0.753316
CL37 0.266266 0.340821 -0.387860
C38 0.420758 0.824806 -0.890617
CL39 0.219099 0.701179 -0.706411
C40 0.569610 1.092807 -1.191389
H41 0.554317 1.212618 -1.298416
C42 0.738611 1.206602 -1.354050
H43 0.851809 1.412695 -1.584312
