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#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005556.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_20005556
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                83.2033
_cell_angle_beta                 74.1523
_cell_angle_gamma                70.4393
_cell_formula_units_Z            2
_cell_length_a                   11.2896
_cell_length_b                   11.6028
_cell_length_c                   7.9742
_cell_volume                     946.436
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005556
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 0.181745 0.555738 0.245158
C2 C 0.154217 0.591009 0.416738
C3 C 0.203034 0.433288 0.214668
C4 C 0.149702 0.505675 0.553895
C5 C 0.200403 0.348585 0.352750
C6 C 0.174037 0.382843 0.524500
C7 C 0.265987 0.643433 -0.046492
C8 C 0.249063 0.746767 -0.163926
C9 C 0.377387 0.541383 -0.096560
C10 C 0.339460 0.741752 -0.325851
C11 C 0.464706 0.539974 -0.256481
C12 C 0.446138 0.639603 -0.374262
C13 C 0.140600 0.859449 -0.116259
C14 C 0.174525 0.288357 0.670477
C15 C 0.310756 0.227239 0.699822
C16 C 0.322887 0.120538 0.828187
C17 C 0.234888 0.128609 0.990997
C18 C 0.424072 0.011144 0.787265
C19 C 0.247426 0.030317 1.110144
C20 C 0.437369 -0.087449 0.905373
C21 C 0.349144 -0.078625 1.067460
N1 N 0.177599 0.646146 0.111294
O1 O 0.057525 0.877615 0.021898
O2 O 0.138283 0.948735 -0.240857
Cl1 Cl 0.134777 0.046079 1.311144
Cl2 Cl 0.367878 -0.203724 1.212301
H1 H 0.136224 0.686420 0.441383
H2 H 0.218200 0.405580 0.082874
H3 H 0.127510 0.534914 0.687042
H4 H 0.217005 0.253471 0.327177
H5 H 0.111330 0.730204 0.140790
H6 H 0.395785 0.463668 -0.006234
H7 H 0.323706 0.821576 -0.413190
H8 H 0.549753 0.459486 -0.289862
H9 H 0.514843 0.637454 -0.500256
H10 H 0.063429 1.017209 -0.192600
H11 H 0.107113 0.331072 0.790861
H12 H 0.138612 0.217664 0.641684
H13 H 0.379016 0.196484 0.573863
H14 H 0.341460 0.297211 0.742430
H15 H 0.154922 0.212377 1.028543
H16 H 0.493681 0.002917 0.660720
H17 H 0.516130 -0.172645 0.873208
