#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/54/20005492.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_20005492
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.2805
_cell_angle_beta                 108.5645
_cell_angle_gamma                56.7885
_cell_formula_units_Z            2
_cell_length_a                   9.6157
_cell_length_b                   9.6161
_cell_length_c                   12.7717
_cell_volume                     935.535
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005492
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.238091 0.416066 0.629870
C2 C 0.101147 0.472484 0.676586
C3 C 0.389972 0.266779 0.664885
C4 C 0.115373 0.381865 0.754328
C5 C 0.401362 0.176766 0.742354
C6 C 0.265863 0.231601 0.789155
C7 C 0.295533 0.475650 0.470749
C8 C 0.272283 0.603963 0.415917
C9 C 0.393929 0.310225 0.432138
C10 C 0.353216 0.562291 0.330557
C11 C 0.470305 0.273675 0.347012
C12 C 0.452433 0.399017 0.295764
C13 C 0.168773 0.779588 0.449515
C14 C 0.278390 0.124991 0.866575
C15 C 0.158587 0.058319 0.810817
C16 C 0.164785 -0.062358 0.872969
C17 C 0.023519 -0.081680 0.845224
C18 C 0.308738 -0.163738 0.952469
C19 C 0.024128 -0.196444 0.895780
C20 C 0.310408 -0.278413 1.003785
C21 C 0.168505 -0.295660 0.976111
N1 N 0.213938 0.515954 0.552957
O1 O 0.073244 0.835157 0.511226
O2 O 0.187659 0.882712 0.406478
Cl1 Cl -0.156910 -0.212827 0.857607
Cl2 Cl 0.174764 -0.439526 1.042735
H1 H -0.017845 0.588612 0.650097
H2 H 0.501805 0.223162 0.634954
H3 H 0.006476 0.429532 0.789182
H4 H 0.520995 0.060563 0.768159
H5 H 0.127516 0.639858 0.560686
H6 H 0.404758 0.210497 0.467268
H7 H 0.334823 0.662880 0.291391
H8 H 0.544050 0.144267 0.319142
H9 H 0.513573 0.369118 0.229248
H10 H 0.111683 0.993450 0.433533
H11 H 0.411887 0.022147 0.889673
H12 H 0.244747 0.196127 0.943434
H13 H 0.025983 0.164221 0.791041
H14 H 0.185688 -0.000873 0.730110
H15 H -0.090622 -0.005634 0.782890
H16 H 0.421749 -0.153092 0.976047
H17 H 0.422442 -0.356350 1.066204
