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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004738.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_20004738
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.293
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.245
_cell_length_b                   22.806
_cell_length_c                   7.4249997
_cell_volume                     2067.684
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           70_E-917.336_____d_____1.24
_cod_original_cell_volume        2067.6838
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004738
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.93391 0.57876 1.56934
C2 C 0.92103 0.57316 1.75560
C3 C 0.98021 0.60984 1.87682
C4 C 1.05210 0.65205 1.82109
C5 C 1.06372 0.65723 1.63622
C6 C 1.00593 0.62121 1.51248
Cl7 Cl 0.86153 0.53344 1.40900
Cl8 Cl 0.83161 0.52042 1.83727
C9 C 1.11617 0.69096 1.95643
C10 C 1.22290 0.66014 2.03549
C11 C 1.29886 0.64678 1.88899
C12 C 1.30189 0.59147 1.81050
C13 C 1.37027 0.57901 1.67377
C14 C 1.44093 0.62208 1.61203
C15 C 1.43690 0.67822 1.68992
C16 C 1.36726 0.68965 1.82582
N17 N 1.50843 0.60743 1.47191
C18 C 1.60169 0.63458 1.40590
C19 C 1.66790 0.67216 1.51692
C20 C 1.75966 0.69941 1.45320
C21 C 1.78725 0.68931 1.27734
C22 C 1.72395 0.65123 1.16767
C23 C 1.63144 0.62295 1.22857
C24 C 1.56549 0.58183 1.10998
O25 O 1.49132 0.55029 1.14483
O26 O 1.59495 0.58035 0.93812
H27 H 0.97099 0.60570 2.02243
H28 H 1.12095 0.69001 1.58867
H29 H 1.01815 0.62657 1.36821
H30 H 1.06487 0.70277 2.06688
H31 H 1.13718 0.73290 1.89380
H32 H 1.20156 0.61975 2.10642
H33 H 1.26523 0.68824 2.13965
H34 H 1.24787 0.55685 1.85645
H35 H 1.37018 0.53461 1.61487
H36 H 1.48573 0.71443 1.63979
H37 H 1.36544 0.73397 1.88411
H38 H 1.47871 0.57409 1.39508
H39 H 1.65079 0.67894 1.65898
H40 H 1.81041 0.72868 1.54262
H41 H 1.85938 0.71076 1.22678
H42 H 1.74963 0.64395 1.03044
H43 H 1.54699 0.55280 0.87703
