#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003808.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_20003808
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 64.089
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   37.30825
_cell_length_b                   4.39486
_cell_length_c                   26.17100
_cell_volume                     3859.747
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.078_Generated_as_form2-c2c-00401
_cod_original_sg_symbol_H-M      'C 2/c    '
_tcod_database_code              20003808
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y,-z+1/2
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 0.244212 -1.827291 0.716421
C2 0.280554 -1.795968 0.688717
O3 0.304470 -1.959416 0.702431
H4 0.287199 -2.086931 0.733015
C5 0.299546 -1.581897 0.640256
C6 0.341202 -1.540221 0.617264
H7 0.358235 -1.663172 0.635056
C8 0.360989 -1.341131 0.571673
H9 0.392883 -1.311135 0.554790
C10 0.339336 -1.179479 0.548630
H11 0.354283 -1.023392 0.513868
C12 0.298079 -1.217948 0.570904
H13 0.282076 -1.088035 0.552563
C14 0.277563 -1.418369 0.616541
N15 0.235855 -1.451458 0.637546
H16 0.224153 -1.605284 0.668816
C17 0.207032 -1.264580 0.633037
C18 0.177922 -1.126416 0.681812
H19 0.178002 -1.161613 0.722650
C20 0.148549 -0.941017 0.678033
H21 0.126318 -0.835921 0.716048
C22 0.148056 -0.892284 0.625189
C23 0.177340 -1.031019 0.576353
H24 0.177319 -0.995764 0.535532
C25 0.206440 -1.217747 0.580456
H26 0.228316 -1.328362 0.543093
C27 0.116124 -0.695156 0.620546
H28 0.102772 -0.550654 0.657563
H29 0.129960 -0.547609 0.584137
C30 0.082633 -0.885614 0.614411
H31 0.096017 -1.030755 0.577473
H32 0.068774 -1.033036 0.650933
C33 0.050829 -0.689217 0.609222
C34 0.018371 -0.583498 0.658289
H35 0.016361 -0.644090 0.699450
C36 -0.011418 -0.401711 0.654570
CL37 -0.050100 -0.284492 0.717625
C38 -0.008560 -0.323604 0.600326
CL39 -0.043678 -0.104496 0.590865
C40 0.024119 -0.428781 0.551316
H41 0.026740 -0.370525 0.509704
C42 0.053530 -0.610622 0.555637
H43 0.078243 -0.690710 0.517400
