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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/20/00/37/20003754.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_20003754
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                 64.503
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.41184
_cell_length_b                   13.69570
_cell_length_c                   34.82234
_cell_volume                     1899.158
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.024_Generated_as_free46-p21c-01333
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003754
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 2.803891 0.079024 0.492964
C2 2.589715 0.074584 0.530192
O3 2.621578 0.006794 0.554841
H4 2.824362 -0.027756 0.537564
C5 2.293818 0.140325 0.549879
C6 2.073820 0.124374 0.593069
H7 2.123687 0.065694 0.610342
C8 1.790484 0.183143 0.614181
H9 1.625334 0.169362 0.647220
C10 1.720738 0.258740 0.592387
H11 1.500874 0.303917 0.608344
C12 1.934560 0.275221 0.549590
H13 1.871182 0.333098 0.533376
C14 2.223185 0.217410 0.527548
N15 2.429385 0.237834 0.484150
H16 2.621400 0.190916 0.470726
C17 2.352745 0.288561 0.454430
C18 2.335697 0.238200 0.420310
H19 2.384844 0.160709 0.416579
C20 2.250937 0.287538 0.390953
H21 2.235902 0.247288 0.365108
C22 2.183399 0.388362 0.395320
C23 2.205560 0.438968 0.429163
H24 2.155879 0.516333 0.432781
C25 2.290824 0.389532 0.458411
H26 2.308049 0.429421 0.484148
C27 2.086285 0.442673 0.364153
H28 1.952271 0.393746 0.352581
H29 1.914213 0.500728 0.380993
C30 2.392867 0.487398 0.325282
H31 2.536401 0.531998 0.337073
H32 2.555638 0.428973 0.306981
C33 2.290136 0.549827 0.296675
C34 2.325446 0.515470 0.256918
H35 2.428024 0.443450 0.246408
C36 2.229663 0.573695 0.230665
CL37 2.282191 0.525277 0.182357
C38 2.096137 0.668258 0.244506
CL39 1.972107 0.745720 0.214775
C40 2.061152 0.702222 0.284271
H41 1.960083 0.774191 0.295219
C42 2.156959 0.643450 0.310071
H43 2.127652 0.670560 0.340558
