#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003824.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_20003824
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                58.781
_cell_angle_beta                 95.489
_cell_angle_gamma                78.802
_cell_formula_units_Z            2
_cell_length_a                   4.36963
_cell_length_b                   15.09873
_cell_length_c                   17.40809
_cell_volume                     936.750
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.094_Generated_as_form1-p-1-02188
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003824
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 2.741670 0.572582 0.506728
C2 2.706465 0.645899 0.425266
O3 2.896327 0.628761 0.377337
H4 3.037919 0.556979 0.418718
C5 2.460533 0.753195 0.375489
C6 2.433159 0.823457 0.279892
H7 2.590418 0.798651 0.245854
C8 2.204603 0.925048 0.227738
H9 2.186382 0.977041 0.154462
C10 1.998685 0.958078 0.270222
H11 1.819973 1.035757 0.230035
C12 2.022097 0.889885 0.364835
H13 1.855756 0.916816 0.395443
C14 2.251935 0.787363 0.418986
N15 2.268165 0.719780 0.514486
H16 2.416368 0.645283 0.543520
C17 2.110166 0.731838 0.576454
C18 2.035431 0.641550 0.645738
H19 2.096196 0.566142 0.649637
C20 1.879183 0.647844 0.710061
H21 1.822899 0.577241 0.762405
C22 1.795093 0.744916 0.706400
C23 1.871677 0.835687 0.637456
H24 1.810736 0.910904 0.633808
C25 2.029655 0.828793 0.573296
H26 2.091729 0.898474 0.521811
C27 1.626074 0.750193 0.776997
H28 1.462371 0.829952 0.745251
H29 1.484029 0.693935 0.798087
C30 1.864866 0.722461 0.864690
H31 2.055377 0.650583 0.887803
H32 1.974985 0.787030 0.845424
C33 1.711803 0.703824 0.944816
C34 1.606888 0.787966 0.957831
H35 1.633697 0.866773 0.910233
C36 1.469522 0.771019 1.032409
CL37 1.348581 0.880166 1.041586
C38 1.437360 0.667547 1.095967
CL39 1.277463 0.638305 1.190778
C40 1.540885 0.583692 1.082336
H41 1.517874 0.504327 1.130120
C42 1.675584 0.601754 1.007341
H43 1.752464 0.536307 0.998096
