#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003752.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_20003752
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 60.843
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   38.39586
_cell_length_b                   4.57496
_cell_length_c                   24.32449
_cell_volume                     3731.410
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.022_Generated_as_form4-c2c-01556
_cod_original_sg_symbol_H-M      'C 2/c    '
_tcod_database_code              20003752
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y,-z+1/2
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -0.733767 0.560767 1.702389
C2 -0.764785 0.569629 1.699012
O3 -0.792796 0.754204 1.735042
H4 -0.782230 0.860744 1.757568
C5 -0.773554 0.379947 1.657632
C6 -0.812637 0.386686 1.666197
H7 -0.834681 0.527706 1.701584
C8 -0.823646 0.213574 1.629780
H9 -0.853843 0.221663 1.637421
C10 -0.795539 0.029811 1.583987
H11 -0.803775 -0.105357 1.555837
C12 -0.756688 0.019685 1.574752
H13 -0.735896 -0.127119 1.539461
C14 -0.744865 0.193034 1.610759
N15 -0.705202 0.175782 1.600026
H16 -0.700222 0.302982 1.629015
C17 -0.673639 -0.015741 1.564271
C18 -0.654699 -0.161676 1.593189
H19 -0.664694 -0.127704 1.642704
C20 -0.623141 -0.355741 1.558614
H21 -0.609254 -0.468008 1.581975
C22 -0.609917 -0.405700 1.494311
C23 -0.628566 -0.256326 1.465154
H24 -0.618744 -0.290150 1.415765
C25 -0.660043 -0.062105 1.499947
H26 -0.673854 0.053285 1.476893
C27 -0.575952 -0.618088 1.456796
H28 -0.575074 -0.780496 1.488361
H29 -0.581775 -0.732728 1.423245
C30 -0.534147 -0.466731 1.420462
H31 -0.533926 -0.324609 1.384785
H32 -0.529888 -0.329485 1.452814
C33 -0.499772 -0.683281 1.389991
C34 -0.486065 -0.779763 1.327930
H35 -0.500203 -0.698125 1.301953
C36 -0.454270 -0.979763 1.299291
CL37 -0.439649 -1.085623 1.222821
C38 -0.435773 -1.084895 1.333667
CL39 -0.396570 -1.330134 1.303370
C40 -0.449582 -0.987843 1.395698
H41 -0.435637 -1.065908 1.422262
C42 -0.481319 -0.789476 1.423659
H43 -0.491456 -0.718429 1.471356
