#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003786.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_20003786
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                 47.471
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   29.47492
_cell_length_b                   4.43792
_cell_length_c                   20.22952
_cell_volume                     1950.056
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.056_Generated_as_form1-p21c-30-00083
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003786
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 0.050763 -3.298961 0.956408
C2 0.048534 -3.225211 0.899789
O3 0.004772 -3.339464 0.905862
H4 -0.017736 -3.471223 0.956938
C5 0.091728 -3.012015 0.824711
C6 0.081896 -2.941747 0.767116
H7 0.043734 -3.042802 0.778436
C8 0.120814 -2.742131 0.695118
H9 0.112489 -2.690212 0.651806
C10 0.170113 -2.608917 0.679755
H11 0.200012 -2.453194 0.624730
C12 0.180465 -2.676300 0.736179
H13 0.218567 -2.569368 0.723417
C14 0.142089 -2.877241 0.808776
N15 0.154649 -2.938704 0.863627
H16 0.123749 -3.077033 0.914938
C17 0.190176 -2.780954 0.874794
C18 0.160815 -2.620474 0.954412
H19 0.111200 -2.618681 1.006524
C20 0.195592 -2.459008 0.966629
H21 0.172303 -2.334354 1.028066
C22 0.260307 -2.457635 0.899242
C23 0.289621 -2.621782 0.819936
H24 0.339334 -2.624291 0.767848
C25 0.254666 -2.782971 0.807925
H26 0.277671 -2.909347 0.746936
C27 0.298102 -2.280719 0.911983
H28 0.334026 -2.159288 0.850907
H29 0.268880 -2.114366 0.963878
C30 0.328056 -2.482175 0.937489
H31 0.293649 -2.634995 0.990498
H32 0.363971 -2.618183 0.880228
C33 0.354842 -2.300001 0.967927
C34 0.410968 -2.145935 0.905299
H35 0.435337 -2.158987 0.834864
C36 0.435955 -1.975449 0.932823
CL37 0.505346 -1.795562 0.850326
C38 0.403765 -1.958423 1.025360
CL39 0.429500 -1.753823 1.067197
C40 0.347844 -2.114054 1.087567
H41 0.323224 -2.104970 1.158114
C42 0.323476 -2.283254 1.059339
H43 0.280430 -2.401655 1.108480
