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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/20/00/46/20004677.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_20004677
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                 36.96799
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.304
_cell_length_b                   11.693
_cell_length_c                   13.994
_cell_volume                     1997.976
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           9_E-938.435_____d_____1.28
_cod_original_cell_volume        1997.9764
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004677
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 1.08619 1.09250 1.18784
C2 C 1.18160 1.02509 1.08360
C3 C 1.27963 1.07604 0.99758
C4 C 1.28726 1.19163 1.01041
C5 C 1.19204 1.25723 1.11452
C6 C 1.09332 1.20875 1.20148
Cl7 Cl 0.95955 1.03307 1.29971
Cl8 Cl 1.17877 0.87767 1.06013
C9 C 1.39537 1.24485 0.91407
C10 C 1.46486 1.27852 0.74437
C11 C 1.40647 1.36701 0.75167
C12 C 1.34689 1.33595 0.74007
C13 C 1.29155 1.41653 0.74908
C14 C 1.29576 1.53364 0.76738
C15 C 1.35493 1.56489 0.78102
C16 C 1.40906 1.48250 0.77256
N17 N 1.23756 1.61226 0.77695
C18 C 1.24200 1.73292 0.76231
C19 C 1.33715 1.79326 0.67713
C20 C 1.34235 1.91219 0.66253
C21 C 1.25256 1.97295 0.73225
C22 C 1.15897 1.91410 0.81363
C23 C 1.15165 1.79431 0.82949
C24 C 1.05131 1.73274 0.91538
O25 O 1.03496 1.63171 0.92748
O26 O 0.96712 1.80251 0.98972
H27 H 1.35458 1.02426 0.91559
H28 H 1.19611 1.34930 1.12578
H29 H 1.02051 1.26381 1.28130
H30 H 1.44198 1.18470 0.90514
H31 H 1.38185 1.32097 0.97471
H32 H 1.48329 1.20141 0.68066
H33 H 1.54510 1.31201 0.67442
H34 H 1.34245 1.24508 0.72513
H35 H 1.24511 1.38842 0.73953
H36 H 1.35584 1.65431 0.80450
H37 H 1.45450 1.50916 0.78405
H38 H 1.17483 1.57618 0.81465
H39 H 1.41100 1.74699 0.61495
H40 H 1.41779 1.95771 0.59516
H41 H 1.25641 2.06660 0.72108
H42 H 1.09052 1.96546 0.86502
H43 H 0.90863 1.75314 1.03970
