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#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005081.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_20005081
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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                120.37
_cell_angle_beta                 101.945
_cell_angle_gamma                77.5296
_cell_formula_units_Z            2
_cell_length_a                   7.1473
_cell_length_b                   18.9549
_cell_length_c                   8.5049
_cell_volume                     964.088
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-13_Mohamed_542.res
_cod_original_cell_volume        964.09
_tcod_database_code              20005081
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 0.444539 0.518601 0.218621
C2 C 0.267894 0.545472 0.291331
C3 C 0.204526 0.496128 0.343051
C4 C 0.313433 0.422044 0.323175
C5 C 0.489582 0.395995 0.250139
C6 C 0.55419 0.444858 0.198161
C7 C 0.145537 0.624272 0.308327
C8 C 0.00835591 0.611086 0.131154
C9 C -0.405426 0.788362 0.231533
C10 C -0.335836 0.840884 0.192057
C11 C -0.154618 0.816301 0.127378
C12 C -0.0458663 0.742446 0.107843
C13 C -0.113469 0.689974 0.148206
C14 C -0.296186 0.714233 0.208889
C15 C -0.549913 1.04879 0.23183
C16 C -0.498829 1.12604 0.283487
C17 C -0.314197 1.14563 0.360577
C18 C -0.176553 1.08711 0.389595
C19 C -0.2215 1.01043 0.33994
C20 C -0.408018 0.988384 0.257692
C21 C -0.749053 1.0317 0.154652
H1 H 0.497785 0.555895 0.17808
H2 H 0.0687979 0.515143 0.400609
H3 H 0.691097 0.424522 0.142363
H4 H 0.238679 0.669983 0.340762
H5 H 0.0591279 0.651051 0.422769
H6 H 0.0950951 0.584194 0.0167701
H7 H -0.0845787 0.565292 0.0986654
H8 H -0.546013 0.806359 0.280386
H9 H -0.101074 0.853864 0.0881726
H10 H 0.0935925 0.724582 0.0565869
H11 H -0.354066 0.674585 0.239675
H12 H -0.600657 0.909347 0.173177
H13 H -0.608893 1.17054 0.261998
H14 H -0.277567 1.20543 0.399373
H15 H -0.0319553 1.10188 0.453614
H16 H -0.113821 0.96709 0.367805
H17 H -0.989387 1.07364 0.0780003
N1 N -0.456615 0.91293 0.208672
O1 O -0.81564 0.969485 0.11618
O2 O -0.863475 1.09243 0.12694
CL1 Cl 0.225305 0.363814 0.391834
CL2 Cl 0.631805 0.303898 0.222934
