#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003810.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_20003810
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                61.080
_cell_angle_beta                 57.694
_cell_angle_gamma                31.955
_cell_formula_units_Z            2
_cell_length_a                   14.50709
_cell_length_b                   12.02932
_cell_length_c                   12.14026
_cell_volume                     945.557
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.080_Generated_as_free46-p-1-03170
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003810
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 -1.602254 1.993246 0.526355
C2 -1.552418 1.964974 0.412349
O3 -1.446057 1.963028 0.324586
H4 -1.427495 1.986410 0.371554
C5 -1.607269 1.937089 0.364756
C6 -1.566115 1.944430 0.228536
H7 -1.495378 1.967933 0.162791
C8 -1.615810 1.922378 0.176520
H9 -1.583554 1.928573 0.072037
C10 -1.708246 1.893280 0.260153
H11 -1.747601 1.876604 0.220961
C12 -1.750367 1.886060 0.395285
H13 -1.823710 1.865883 0.457380
C14 -1.700019 1.905405 0.450034
N15 -1.744172 1.896118 0.587449
H16 -1.725900 1.940796 0.616232
C17 -1.812091 1.841394 0.692295
C18 -1.933869 1.952969 0.805159
H19 -1.973671 2.077609 0.809985
C20 -2.006249 1.905583 0.912765
H21 -2.100312 1.994369 0.998286
C22 -1.957700 1.744844 0.909204
C23 -1.834294 1.631328 0.796560
H24 -1.794617 1.506670 0.791742
C25 -1.761439 1.678630 0.689359
H26 -1.665383 1.587828 0.604533
C27 -2.037806 1.694673 1.025113
H28 -2.157827 1.824588 1.087830
H29 -2.080850 1.680125 0.988976
C30 -1.903173 1.486913 1.108215
H31 -1.960559 1.446334 1.173795
H32 -1.778628 1.359636 1.044214
C33 -1.862712 1.502500 1.188843
C34 -1.706126 1.429058 1.144717
H35 -1.613094 1.362187 1.050788
C36 -1.669025 1.441549 1.221319
CL37 -1.472817 1.345663 1.160112
C38 -1.791564 1.530396 1.344078
CL39 -1.761103 1.555183 1.446155
C40 -1.947916 1.604589 1.386774
H41 -2.042703 1.673321 1.479915
C42 -1.983349 1.590879 1.310196
H43 -2.104753 1.648809 1.345567
