#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003743.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_20003743
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                 66.211
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   47.04635
_cell_length_b                   4.42556
_cell_length_c                   19.87778
_cell_volume                     3787.048
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.013_Generated_as_free23-c2c-13665
_cod_original_sg_symbol_H-M      'C 2/c    '
_tcod_database_code              20003743
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 0.973995 -0.780429 0.022559
C2 0.978612 -0.702831 0.076960
O3 1.002030 -0.826520 0.086624
H4 1.011127 -0.965526 0.046478
C5 0.959872 -0.478356 0.133138
C6 0.969682 -0.405274 0.189627
H7 0.990204 -0.511617 0.190659
C8 0.953343 -0.196572 0.244686
H9 0.961361 -0.142876 0.287253
C10 0.926851 -0.056465 0.244152
H11 0.914257 0.106497 0.286214
C12 0.916803 -0.125926 0.188610
H13 0.896395 -0.013382 0.189013
C14 0.932847 -0.335831 0.132691
N15 0.921503 -0.397276 0.078220
H16 0.934181 -0.551681 0.041361
C17 0.903580 -0.216542 0.052346
C18 0.871447 -0.183957 0.092456
H19 0.859978 -0.300686 0.144090
C20 0.853945 -0.001575 0.065476
H21 0.829182 0.020946 0.096704
C22 0.868452 0.150351 -0.001990
C23 0.900617 0.115861 -0.042186
H24 0.912080 0.231339 -0.094058
C25 0.917975 -0.067466 -0.015270
H26 0.942599 -0.091890 -0.046915
C27 0.849794 0.347443 -0.032079
H28 0.829911 0.440732 0.012888
H29 0.864077 0.535314 -0.061529
C30 0.838433 0.171063 -0.085045
H31 0.857943 0.053811 -0.125769
H32 0.821910 0.000520 -0.053989
C33 0.823791 0.373552 -0.124080
C34 0.791683 0.430661 -0.092945
H35 0.777403 0.329015 -0.040762
C36 0.777920 0.617006 -0.128808
CL37 0.738225 0.672995 -0.086283
C38 0.796822 0.748327 -0.197421
CL39 0.782489 0.978475 -0.246626
C40 0.828917 0.691109 -0.228178
H41 0.843488 0.790223 -0.280411
C42 0.842347 0.505741 -0.191893
H43 0.867084 0.465056 -0.216485
