#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003813.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_20003813
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                 87.720
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.23486
_cell_length_b                   10.26254
_cell_length_c                   15.54890
_cell_volume                     1950.786
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.083_Generated_as_free346-p21c-05059
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003813
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 0.000969 -0.033650 0.408187
C2 -0.086330 -0.093268 0.417426
O3 -0.130590 -0.105774 0.495349
H4 -0.081930 -0.062381 0.533026
C5 -0.147632 -0.152079 0.346306
C6 -0.250871 -0.208048 0.366644
H7 -0.283530 -0.205870 0.432271
C8 -0.312392 -0.266695 0.303137
H9 -0.391612 -0.308443 0.320007
C10 -0.271530 -0.270924 0.218123
H11 -0.318143 -0.316626 0.168946
C12 -0.170132 -0.214963 0.196494
H13 -0.140708 -0.218008 0.130054
C14 -0.107274 -0.155051 0.259321
N15 -0.006359 -0.098332 0.233242
H16 0.026164 -0.040327 0.277324
C17 0.059692 -0.114534 0.158368
C18 0.095939 -0.004641 0.112133
H19 0.071229 0.091420 0.133319
C20 0.164570 -0.018650 0.038200
H21 0.192299 0.066978 0.003249
C22 0.197895 -0.143445 0.010313
C23 0.160587 -0.253513 0.056583
H24 0.186203 -0.349642 0.035931
C25 0.091635 -0.239020 0.130177
H26 0.064646 -0.323997 0.165931
C27 0.274840 -0.160442 -0.068035
H28 0.327084 -0.075790 -0.074810
H29 0.327645 -0.242931 -0.057378
C30 0.215108 -0.182615 -0.154089
H31 0.157842 -0.262315 -0.145732
H32 0.168111 -0.096804 -0.168720
C33 0.295473 -0.212281 -0.228677
C34 0.355181 -0.111209 -0.269466
H35 0.343395 -0.012033 -0.247434
C36 0.429982 -0.137269 -0.338302
CL37 0.499514 -0.005820 -0.383310
C38 0.445288 -0.267481 -0.367096
CL39 0.534294 -0.311388 -0.451339
C40 0.385704 -0.368022 -0.325767
H41 0.396395 -0.467518 -0.347086
C42 0.311677 -0.340974 -0.257049
H43 0.266711 -0.420103 -0.226327
