#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003821.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_20003821
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                 29.148
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   48.30164
_cell_length_b                   4.41551
_cell_length_c                   37.16357
_cell_volume                     3860.549
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.091_Generated_as_free23-c2c-04884
_cod_original_sg_symbol_H-M      'C 2/c    '
_tcod_database_code              20003821
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 0.714539 -0.045025 0.020207
C2 0.690134 0.043394 0.075389
O3 0.707218 -0.062823 0.087135
H4 0.737018 -0.203372 0.047601
C5 0.642935 0.267173 0.129660
C6 0.619681 0.345738 0.189768
H7 0.636328 0.242823 0.195087
C8 0.575314 0.555958 0.242884
H9 0.558390 0.614760 0.288224
C10 0.553471 0.691433 0.236703
H11 0.519613 0.856080 0.277193
C12 0.575862 0.614937 0.177622
H13 0.558682 0.723253 0.173510
C14 0.620400 0.403586 0.123711
N15 0.641545 0.333835 0.065142
H16 0.674968 0.192844 0.027819
C17 0.635495 0.485573 0.039253
C18 0.585578 0.458062 0.075523
H19 0.551099 0.318696 0.124419
C20 0.580504 0.608546 0.048125
H21 0.541934 0.584286 0.076386
C22 0.625482 0.788085 -0.015937
C23 0.675323 0.815155 -0.051883
H24 0.710192 0.953182 -0.100889
C25 0.680316 0.663635 -0.024569
H26 0.718918 0.685672 -0.052874
C27 0.621046 0.948420 -0.047007
H28 0.579622 1.052633 -0.002354
H29 0.652285 1.127420 -0.083443
C30 0.631089 0.729301 -0.091039
H31 0.668589 0.595576 -0.128147
H32 0.595733 0.573870 -0.052665
C33 0.638287 0.884752 -0.135470
C34 0.593218 1.047906 -0.099901
H35 0.553180 1.064751 -0.040320
C36 0.599348 1.187687 -0.140666
CL37 0.541406 1.381091 -0.092055
C38 0.651811 1.163265 -0.218743
CL39 0.663704 1.323894 -0.273933
C40 0.696773 1.000515 -0.254084
H41 0.736835 0.978844 -0.313579
C42 0.690166 0.862581 -0.212915
H43 0.725219 0.736504 -0.241300
