#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003756.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_20003756
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_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 96.274
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.32596
_cell_length_b                   35.22907
_cell_length_c                   12.35403
_cell_volume                     1871.472
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.026_Generated_as_form1-p21c-30-00406
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003756
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 1.813323 0.515529 0.583519
C2 1.737567 0.483443 0.611001
O3 1.833736 0.454367 0.557295
H4 1.955771 0.464958 0.504293
C5 1.544983 0.474731 0.700761
C6 1.476374 0.436249 0.719560
H7 1.562475 0.414484 0.669117
C8 1.297944 0.425520 0.802488
H9 1.247730 0.395860 0.815029
C10 1.183615 0.453250 0.868160
H11 1.043998 0.445271 0.931857
C12 1.248695 0.491491 0.850981
H13 1.155606 0.512270 0.902664
C14 1.428335 0.502960 0.767974
N15 1.485619 0.542069 0.753951
H16 1.617379 0.547147 0.693533
C17 1.309323 0.573612 0.778810
C18 1.293487 0.585029 0.886852
H19 1.420167 0.569424 0.952502
C20 1.114842 0.616638 0.910232
H21 1.104964 0.624882 0.993989
C22 0.950135 0.637408 0.825286
C23 0.968135 0.626059 0.716932
H24 0.843149 0.641479 0.650359
C25 1.147327 0.594459 0.694188
H26 1.158237 0.586062 0.610628
C27 0.756390 0.671770 0.849845
H28 0.557704 0.673677 0.788966
H29 0.668097 0.667871 0.927684
C30 0.942726 0.709991 0.851741
H31 1.135843 0.708416 0.914955
H32 1.040020 0.713136 0.775252
C33 0.747531 0.744819 0.870771
C34 0.593152 0.764716 0.782291
H35 0.613420 0.755013 0.700750
C36 0.414223 0.797131 0.798070
CL37 0.237637 0.819557 0.683027
C38 0.387292 0.809832 0.905441
CL39 0.173997 0.849333 0.933964
C40 0.540676 0.789793 0.994029
H41 0.521803 0.799386 1.076144
C42 0.720091 0.757588 0.976857
H43 0.839017 0.742595 1.045457
