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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/20/00/37/20003745.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_20003745
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                 27.107
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   31.56095
_cell_length_b                   8.12774
_cell_length_c                   16.38551
_cell_volume                     1915.202
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.015_Generated_as_free23-p21c-03191
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003745
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 -0.495322 1.429480 1.908166
C2 -0.574838 1.373110 2.049913
O3 -0.619619 1.391964 2.195897
H4 -0.578133 1.454145 2.158891
C5 -0.623456 1.278636 2.068121
C6 -0.712923 1.215818 2.238463
H7 -0.744219 1.237254 2.351189
C8 -0.762326 1.125294 2.264632
H9 -0.830473 1.077069 2.395534
C10 -0.723483 1.096081 2.121453
H11 -0.761430 1.025838 2.141416
C12 -0.634994 1.157206 1.951896
H13 -0.605984 1.132109 1.842773
C14 -0.583782 1.248152 1.922063
N15 -0.493981 1.305271 1.747660
H16 -0.459880 1.357101 1.735909
C17 -0.441226 1.294760 1.585554
C18 -0.350504 1.232335 1.433956
H19 -0.322308 1.191925 1.443252
C20 -0.295846 1.221676 1.269476
H21 -0.226160 1.173283 1.153697
C22 -0.331288 1.273664 1.254633
C23 -0.422147 1.336925 1.406873
H24 -0.450423 1.377204 1.397765
C25 -0.476801 1.347443 1.571305
H26 -0.546470 1.396418 1.687188
C27 -0.272299 1.260746 1.076612
H28 -0.243143 1.138287 1.023018
H29 -0.316357 1.276184 1.099201
C30 -0.191359 1.390133 0.934012
H31 -0.219602 1.511459 0.993176
H32 -0.142453 1.365437 0.898733
C33 -0.140918 1.389020 0.765916
C34 -0.063234 1.287125 0.619801
H35 -0.038314 1.210353 0.626323
C36 -0.017684 1.283651 0.465651
CL37 0.077081 1.154322 0.292728
C38 -0.050735 1.384670 0.458020
CL39 -0.001990 1.388080 0.278069
C40 -0.127467 1.487790 0.603310
H41 -0.152910 1.566083 0.598573
C42 -0.172411 1.489827 0.756107
H43 -0.231816 1.569584 0.866783
