#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003820.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_20003820
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           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 74.203
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   34.80505
_cell_length_b                   4.34110
_cell_length_c                   13.15918
_cell_volume                     1913.158
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.090_Generated_as_free23-c2-01303
_cod_original_sg_symbol_H-M      'C 2      '
_tcod_database_code              20003820
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 1.221694 -1.792497 0.986535
C2 1.241221 -1.751158 0.894017
O3 1.274909 -1.901333 0.857938
H4 1.277116 -2.031210 0.914921
C5 1.229245 -1.536148 0.820101
C6 1.257246 -1.471280 0.722793
H7 1.286416 -1.577503 0.704351
C8 1.247977 -1.270311 0.649519
H9 1.269910 -1.222593 0.575450
C10 1.210563 -1.129404 0.672717
H11 1.203482 -0.972166 0.616713
C12 1.182404 -1.191052 0.768904
H13 1.153767 -1.078561 0.785451
C14 1.191099 -1.393907 0.843353
N15 1.161658 -1.452102 0.938978
H16 1.170725 -1.600441 0.986138
C17 1.128185 -1.282507 0.992675
C18 1.128175 -1.130352 1.086590
H19 1.154161 -1.140862 1.116665
C20 1.094519 -0.962914 1.142121
H21 1.095014 -0.846261 1.214404
C22 1.060431 -0.947154 1.104234
C23 1.060593 -1.100965 1.009989
H24 1.034721 -1.092535 0.979940
C25 1.094288 -1.268055 0.954749
H26 1.094052 -1.388132 0.883196
C27 1.023758 -0.768503 1.164988
H28 1.033064 -0.589341 1.210117
H29 1.010216 -0.656740 1.109890
C30 0.991817 -0.976650 1.241831
H31 0.980933 -1.145954 1.196242
H32 1.006146 -1.101741 1.292422
C33 0.956648 -0.799113 1.310878
C34 0.959733 -0.662321 1.405023
H35 0.987314 -0.684359 1.426932
C36 0.927553 -0.499497 1.470932
CL37 0.934361 -0.340791 1.585301
C38 0.891410 -0.473408 1.441635
CL39 0.849959 -0.281288 1.517118
C40 0.888472 -0.609947 1.347190
H41 0.860997 -0.592346 1.324283
C42 0.920799 -0.771342 1.282238
H43 0.917807 -0.875658 1.210286
