#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005531.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_20005531
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                71.5449
_cell_angle_beta                 56.3902
_cell_angle_gamma                105.9097
_cell_formula_units_Z            2
_cell_length_a                   20.1378
_cell_length_b                   8.4552
_cell_length_c                   8.475
_cell_volume                     937.613
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005531
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 0.310084 0.632809 0.109070
C2 C 0.334280 0.549043 0.223938
C3 C 0.234315 0.654916 0.229769
C4 C 0.284754 0.490223 0.449813
C5 C 0.185942 0.596235 0.455607
C6 C 0.209267 0.512111 0.571593
C7 C 0.373870 0.807504 -0.293045
C8 C 0.418760 0.807008 -0.494694
C9 C 0.348394 0.946889 -0.292146
C10 C 0.429753 0.932533 -0.674337
C11 C 0.360778 1.069098 -0.472767
C12 C 0.400077 1.061106 -0.664498
C13 C 0.455117 0.679483 -0.519865
C14 C 0.158407 0.455407 0.813063
C15 C 0.050354 0.287219 1.001864
C16 C 0.001311 0.220502 1.246522
C17 C -0.098581 0.076721 1.431946
C18 C 0.052873 0.296373 1.295811
C19 C -0.146229 0.010103 1.659580
C20 C 0.005712 0.230834 1.523173
C21 C -0.093842 0.087747 1.706388
N1 N 0.363937 0.686525 -0.118049
O1 O 0.451501 0.564744 -0.379502
O2 O 0.498287 0.701691 -0.723377
Cl1 Cl -0.270864 -0.169608 1.881702
Cl2 Cl -0.150308 0.009707 1.988253
H1 H 0.393519 0.532154 0.132019
H2 H 0.209897 0.709925 0.152540
H3 H 0.305561 0.426180 0.533912
H4 H 0.127630 0.616584 0.544252
H5 H 0.395115 0.610607 -0.156279
H6 H 0.322024 0.964173 -0.151658
H7 H 0.463201 0.927293 -0.824516
H8 H 0.340337 1.174922 -0.465003
H9 H 0.408938 1.156563 -0.805030
H10 H 0.519623 0.612089 -0.718412
H11 H 0.194470 0.409123 0.859271
H12 H 0.168047 0.590328 0.812489
H13 H 0.013008 0.336412 0.962509
H14 H 0.039760 0.155878 0.994524
H15 H -0.140932 0.013978 1.399668
H16 H 0.130690 0.409126 1.157177
H17 H 0.045958 0.290707 1.560944
