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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/20/00/37/20003741.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_20003741
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                 63.619
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   19.52121
_cell_length_b                   4.35734
_cell_length_c                   24.38182
_cell_volume                     1857.950
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.011_Generated_as_form4-p21c-03516
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003741
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 0.969083 -0.595181 -0.201831
C2 1.032781 -0.624702 -0.203271
O3 1.090112 -0.465197 -0.243421
H4 1.068560 -0.339850 -0.264103
C5 1.049891 -0.835804 -0.163012
C6 1.127180 -0.879113 -0.175776
H7 1.171547 -0.758714 -0.213705
C8 1.147764 -1.076941 -0.140286
H9 1.207377 -1.108043 -0.151049
C10 1.091187 -1.235675 -0.091471
H11 1.106663 -1.390901 -0.064240
C12 1.014330 -1.194178 -0.077903
H13 0.972043 -1.321060 -0.040096
C14 0.992260 -0.995145 -0.112860
N15 0.913891 -0.959006 -0.097758
H16 0.904703 -0.813158 -0.125588
C17 0.849453 -1.134390 -0.061704
C18 0.805557 -1.261728 -0.088461
H19 0.822128 -1.227175 -0.136688
C20 0.740416 -1.436757 -0.053107
H21 0.707589 -1.534040 -0.074604
C22 0.718256 -1.486078 0.009600
C23 0.762087 -1.356263 0.036396
H24 0.746074 -1.390005 0.084461
C25 0.827015 -1.181201 0.000844
H26 0.859869 -1.080931 0.021922
C27 0.647596 -1.675601 0.047928
H28 0.639663 -1.844296 0.018807
H29 0.656615 -1.799962 0.082558
C30 0.573216 -1.476512 0.079654
H31 0.578349 -1.328195 0.113194
H32 0.568771 -1.329334 0.045736
C33 0.500390 -1.665702 0.110109
C34 0.468113 -1.732647 0.173030
H35 0.495473 -1.648543 0.200093
C36 0.400527 -1.906366 0.201260
CL37 0.365128 -1.975515 0.278891
C38 0.364586 -2.015017 0.165660
CL39 0.281420 -2.228671 0.195477
C40 0.397144 -1.947662 0.102814
H41 0.370080 -2.028495 0.075325
C42 0.464472 -1.775183 0.075230
H43 0.488562 -1.726656 0.026855
