#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004698.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_20004698
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                 55.002003
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.759
_cell_length_b                   24.597
_cell_length_c                   14.632
_cell_volume                     1992.707
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           30_E-926.329_____d_____1.29
_cod_original_cell_volume        1992.7068
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004698
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 2.76035 0.47862 1.28809
C2 C 2.52331 0.48652 1.31841
C3 C 2.48741 0.51621 1.24812
C4 C 2.67712 0.53888 1.14889
C5 C 2.91088 0.53069 1.11986
C6 C 2.95204 0.50108 1.18808
Cl7 Cl 2.81798 0.44137 1.37353
Cl8 Cl 2.27225 0.45961 1.44382
C9 C 2.63222 0.57173 1.07488
C10 C 2.61510 0.63371 1.10103
C11 C 2.40751 0.64567 1.22033
C12 C 2.44482 0.65220 1.30383
C13 C 2.25451 0.66212 1.41421
C14 C 2.01594 0.66694 1.44505
C15 C 1.97794 0.65975 1.36080
C16 C 2.17133 0.64956 1.25107
N17 N 1.82830 0.67659 1.55852
C18 C 1.58532 0.69388 1.61318
C19 C 1.51318 0.72403 1.55552
C20 C 1.27396 0.74099 1.60830
C21 C 1.10261 0.72832 1.72000
C22 C 1.17277 0.69963 1.77856
C23 C 1.41265 0.68231 1.72772
C24 C 1.48498 0.65225 1.79207
O25 O 1.68309 0.63991 1.76597
O26 O 1.29700 0.63709 1.89510
H27 H 2.30289 0.52293 1.27158
H28 H 3.06429 0.54826 1.04161
H29 H 3.13897 0.49563 1.16218
H30 H 2.46520 0.55827 1.08491
H31 H 2.77816 0.56442 0.98639
H32 H 2.59205 0.65685 1.04313
H33 H 2.78753 0.64783 1.08454
H34 H 2.62940 0.64877 1.28221
H35 H 2.29143 0.66690 1.47805
H36 H 1.79376 0.65999 1.38129
H37 H 2.13653 0.64386 1.18687
H38 H 1.86952 0.66395 1.61084
H39 H 1.64698 0.73663 1.46855
H40 H 1.22145 0.76459 1.56150
H41 H 0.91408 0.74156 1.76168
H42 H 1.03206 0.69113 1.86707
H43 H 1.36677 0.61822 1.92686
