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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/20/00/37/20003759.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_20003759
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                 86.910
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.41079
_cell_length_b                   12.36920
_cell_length_c                   35.04539
_cell_volume                     1909.225
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.029_Generated_as_free46-p21c-06873
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003759
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 2.303482 1.077897 0.984837
C2 2.235658 1.114918 1.016879
O3 2.349156 1.069498 1.046799
H4 2.477854 1.012626 1.036688
C5 2.026730 1.207406 1.024448
C6 1.966388 1.239096 1.062781
H7 2.073859 1.196685 1.085391
C8 1.768797 1.324723 1.072169
H9 1.723663 1.347563 1.101695
C10 1.628083 1.379710 1.043272
H11 1.472905 1.444892 1.050319
C12 1.686744 1.349878 1.005155
H13 1.572505 1.393207 0.983465
C14 1.886375 1.264398 0.994992
N15 1.938574 1.237215 0.955996
H16 2.057381 1.168727 0.951812
C17 1.803923 1.275523 0.923386
C18 1.641763 1.203920 0.901165
H19 1.622635 1.119596 0.909097
C20 1.498646 1.241540 0.868956
H21 1.370713 1.185636 0.852478
C22 1.516809 1.351277 0.858486
C23 1.684595 1.422687 0.880411
H24 1.702863 1.507181 0.872753
C25 1.828016 1.384639 0.912601
H26 1.957047 1.439773 0.929320
C27 1.353268 1.391372 0.824081
H28 1.167106 1.337053 0.819336
H29 1.255161 1.469832 0.830451
C30 1.559875 1.399329 0.786376
H31 1.715845 1.466164 0.788662
H32 1.694969 1.326615 0.783265
C33 1.378287 1.413294 0.750997
C34 1.279277 1.321723 0.731487
H35 1.333009 1.242251 0.741897
C36 1.112030 1.331817 0.698681
CL37 1.003560 1.213318 0.677087
C38 1.041279 1.436287 0.685059
CL39 0.838535 1.457519 0.644889
C40 1.139083 1.527921 0.704787
H41 1.086442 1.608008 0.694656
C42 1.305936 1.516568 0.737529
H43 1.378958 1.587696 0.752337
