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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/20/00/55/20005501.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_20005501
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                67.7897
_cell_angle_beta                 98.3654
_cell_angle_gamma                85.1747
_cell_formula_units_Z            2
_cell_length_a                   7.8802
_cell_length_b                   14.1485
_cell_length_c                   9.1293
_cell_volume                     921.490
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005501
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 0.546495 0.685313 0.984474
C2 C 0.613434 0.643167 0.884743
C3 C 0.613600 0.770000 1.000505
C4 C 0.743530 0.684037 0.804869
C5 C 0.745523 0.809346 0.920838
C6 C 0.812814 0.768131 0.821071
C7 C 0.370732 0.634320 1.202532
C8 C 0.213583 0.599089 1.244898
C9 C 0.484196 0.654711 1.317507
C10 C 0.173742 0.590529 1.393883
C11 C 0.441457 0.644616 1.463574
C12 C 0.284795 0.613471 1.503079
C13 C 0.092768 0.571233 1.135299
C14 C 0.960417 0.808678 0.740750
C15 C 0.926419 0.837113 0.559300
C16 C 1.082437 0.861974 0.481640
C17 C 1.071945 0.872761 0.322135
C18 C 1.237380 0.875000 0.562212
C19 C 1.211198 0.896042 0.244400
C20 C 1.377437 0.898228 0.485316
C21 C 1.365713 0.908866 0.326464
N1 N 0.411720 0.642004 1.057815
O1 O 0.118115 0.565908 1.009415
O2 O -0.053903 0.544817 1.188749
Cl1 Cl 1.189443 0.908270 0.045648
Cl2 Cl 1.543810 0.937611 0.234628
H1 H 0.562998 0.576707 0.872353
H2 H 0.559408 0.807201 1.071495
H3 H 0.794395 0.648174 0.730325
H4 H 0.795966 0.875395 0.935082
H5 H 0.329817 0.611870 0.996164
H6 H 0.609277 0.675797 1.292399
H7 H 0.052338 0.564321 1.422213
H8 H 0.533297 0.660511 1.549392
H9 H 0.251835 0.606151 1.617922
H10 H -0.118726 0.525580 1.108371
H11 H 0.990909 0.876329 0.765238
H12 H 1.078012 0.750461 0.796522
H13 H 0.876172 0.773922 0.532958
H14 H 0.821698 0.903499 0.500600
H15 H 0.952955 0.862770 0.256047
H16 H 1.250747 0.867288 0.686495
H17 H 1.498083 0.908365 0.548191
