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#$Date: 2023-12-15 10:37:59 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1981 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004177.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_20004177
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           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   68.1571
_cell_length_b                   8.83957
_cell_length_c                   4.18579
_cell_volume                     2521.852
_cod_data_source_file            XXIII-1_Facelli.cif
_cod_data_source_block           Crystal_095_095
_tcod_database_code              20004177
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y,z+1/2
x+1/2,-y,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C C1 0.139756 1.13609 0.137727
C C2 0.126829 1.04759 0.316155
C C3 0.130197 0.893459 0.36068
C C4 0.147004 0.829247 0.224141
C C5 0.15995 0.916621 0.0456825
C C6 0.156354 1.07038 -0.00131269
H H1 0.114227 1.10168 0.429167
H H2 0.150184 0.709429 0.260189
H H3 0.173106 0.867008 -0.0579403
Cl Cl1 0.172844 1.17565 -0.221445
Cl Cl2 0.135147 1.3279 0.100607
C C7 0.115964 0.799992 0.550301
H H4 0.123933 0.727271 0.719639
H H5 0.106497 0.873846 0.695481
C C8 0.102866 0.698834 0.33976
H H6 0.112137 0.620095 0.203516
H H7 0.0951344 0.768713 0.162875
C C9 0.0883305 0.613452 0.538523
C C10 0.0702057 0.677557 0.616758
C C11 0.0929676 0.472204 0.666567
C C12 0.0571358 0.601481 0.813205
H H8 0.0662219 0.78761 0.517644
C C13 0.0801707 0.395673 0.869645
H H9 0.107138 0.421646 0.610316
C C14 0.0619132 0.459568 0.943664
H H10 0.042689 0.649337 0.862829
H H11 0.0847857 0.289785 0.978094
N N1 0.0480938 0.397229 1.15004
H H12 0.038577 0.473159 1.25181
C C15 0.0437184 0.251024 1.2271
C C16 0.0279853 0.220803 1.44715
C C17 0.0532192 0.125882 1.08706
C C18 0.0229016 0.0701661 1.51782
C C19 0.047846 -0.0203977 1.16418
H H13 0.0639325 0.143667 0.899425
C C20 0.0327382 -0.0503321 1.38168
H H14 0.0109499 0.0501444 1.68501
H H15 0.0554281 -0.113163 1.04611
H H16 0.0286218 -0.16593 1.43936
C C21 0.0163234 0.342371 1.58703
O O1 0.018266 0.479473 1.50978
O O2 0.00320754 0.301764 1.80475
H H17 -0.00390999 0.394111 1.8939
