#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/54/20005494.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_20005494
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                114.8367
_cell_angle_beta                 90.0624
_cell_angle_gamma                98.1906
_cell_formula_units_Z            2
_cell_length_a                   4.5009
_cell_length_b                   17.8156
_cell_length_c                   12.6055
_cell_volume                     905.850
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005494
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 0.832862 0.649319 0.339345
C2 C 0.722759 0.695368 0.285548
C3 C 0.814237 0.676665 0.460022
C4 C 0.595324 0.765652 0.350765
C5 C 0.682291 0.746926 0.524312
C6 C 0.569300 0.792521 0.471269
C7 C 0.953098 0.504053 0.272618
C8 C 1.113457 0.442314 0.193574
C9 C 0.768385 0.481693 0.348228
C10 C 1.093656 0.364103 0.197195
C11 C 0.752354 0.403853 0.348678
C12 C 0.917738 0.344329 0.274207
C13 C 1.295577 0.458649 0.107112
C14 C 0.426782 0.869442 0.536092
C15 C 0.396710 0.895158 0.666207
C16 C 0.264460 0.974614 0.727589
C17 C 0.275716 1.012671 0.849692
C18 C 0.126290 1.011739 0.666993
C19 C 0.153527 1.085159 0.910080
C20 C 0.003549 1.084306 0.726645
C21 C 0.015749 1.121536 0.848261
N1 N 0.971644 0.580808 0.270111
O1 O 1.321719 0.522070 0.090438
O2 O 1.440364 0.395151 0.041565
Cl1 Cl 0.176727 1.129097 1.062253
Cl2 Cl -0.139774 1.212297 0.919821
H1 H 0.737450 0.674791 0.191561
H2 H 0.911270 0.644449 0.504745
H3 H 0.510969 0.800659 0.307258
H4 H 0.671876 0.766369 0.618221
H5 H 1.081813 0.584700 0.201659
H6 H 0.631165 0.525784 0.404948
H7 H 1.220272 0.318592 0.136483
H8 H 0.605517 0.388967 0.407985
H9 H 0.905391 0.283458 0.275672
H10 H 1.547838 0.413607 -0.011936
H11 H 0.554642 0.922424 0.523852
H12 H 0.202701 0.859465 0.492854
H13 H 0.256652 0.844102 0.679163
H14 H 0.617805 0.902776 0.709932
H15 H 0.382674 0.985615 0.899861
H16 H 0.112841 0.984593 0.571888
H17 H -0.103623 1.112999 0.679090
