#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005546.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_20005546
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                91.8834
_cell_angle_beta                 87.9243
_cell_angle_gamma                77.1162
_cell_formula_units_Z            2
_cell_length_a                   10.6936
_cell_length_b                   8.5605
_cell_length_c                   10.3927
_cell_volume                     925.995
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005546
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 0.209884 0.416947 0.045622
C2 C 0.302170 0.509480 0.047676
C3 C 0.147725 0.402849 -0.068882
C4 C 0.332434 0.584394 -0.061842
C5 C 0.180911 0.475593 -0.178338
C6 C 0.273922 0.567268 -0.177605
C7 C 0.139898 0.208975 0.174705
C8 C 0.074522 0.180338 0.290101
C9 C 0.165821 0.086657 0.077093
C10 C 0.036721 0.034500 0.302318
C11 C 0.127411 -0.055529 0.092275
C12 C 0.061670 -0.083097 0.204861
C13 C 0.046658 0.301103 0.396601
C14 C 0.300281 0.647578 -0.299174
C15 C 0.437886 0.662630 -0.325716
C16 C 0.461631 0.729169 -0.454809
C17 C 0.579023 0.769770 -0.480959
C18 C 0.371830 0.751727 -0.550475
C19 C 0.607102 0.829877 -0.598316
C20 C 0.398940 0.812269 -0.668146
C21 C 0.516307 0.851614 -0.693179
N1 N 0.178618 0.350168 0.160598
O1 O 0.085418 0.424937 0.403928
O2 O -0.032262 0.267614 0.490478
Cl1 Cl 0.755509 0.877314 -0.623946
Cl2 Cl 0.546430 0.927233 -0.841371
H1 H 0.350543 0.521467 0.136616
H2 H 0.072399 0.336124 -0.071648
H3 H 0.404394 0.656297 -0.056537
H4 H 0.131911 0.462568 -0.266839
H5 H 0.170799 0.419816 0.243067
H6 H 0.219208 0.104419 -0.010055
H7 H -0.013070 0.015801 0.391452
H8 H 0.150184 -0.147694 0.015089
H9 H 0.031702 -0.195221 0.216007
H10 H -0.042436 0.355413 0.554038
H11 H 0.271585 0.579175 -0.379878
H12 H 0.236469 0.768017 -0.299265
H13 H 0.466386 0.738541 -0.249809
H14 H 0.502949 0.544060 -0.318953
H15 H 0.651210 0.754314 -0.408369
H16 H 0.278587 0.723391 -0.534592
H17 H 0.328601 0.829917 -0.742229
