#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003751.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_20003751
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                30.409
_cell_angle_beta                 62.149
_cell_angle_gamma                65.271
_cell_formula_units_Z            2
_cell_length_a                   4.41080
_cell_length_b                   35.90898
_cell_length_c                   13.15136
_cell_volume                     931.671
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.021_Generated_as_free46-p-1-02448
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003751
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 -0.394120 0.032979 0.503587
C2 -0.340059 -0.028433 0.677703
O3 -0.376180 -0.086273 0.761303
H4 -0.447653 -0.067285 0.662704
C5 -0.236003 -0.042820 0.802532
C6 -0.187286 -0.117015 0.999731
H7 -0.223653 -0.160445 1.053133
C8 -0.092290 -0.135827 1.128645
H9 -0.055526 -0.193054 1.278886
C10 -0.043414 -0.080480 1.062030
H11 0.031837 -0.094584 1.160265
C12 -0.089394 -0.006707 0.867158
H13 -0.046445 0.034772 0.819364
C14 -0.185093 0.013691 0.734244
N15 -0.224103 0.089322 0.537632
H16 -0.284099 0.098062 0.453122
C17 -0.091436 0.151096 0.419407
C18 -0.208525 0.173696 0.480832
H19 -0.404453 0.143402 0.620454
C20 -0.074407 0.235410 0.362300
H21 -0.168841 0.251805 0.412712
C22 0.180059 0.275722 0.178938
C23 0.296725 0.253352 0.116503
H24 0.492632 0.283387 -0.023512
C25 0.160462 0.191659 0.235772
H26 0.253073 0.175276 0.185586
C27 0.322076 0.343397 0.048152
H28 0.348092 0.333540 0.147956
H29 0.575349 0.352875 -0.043381
C30 0.083806 0.413476 -0.097588
H31 0.051816 0.420900 -0.190989
H32 -0.167264 0.403086 -0.003191
C33 0.210006 0.484983 -0.241342
C34 0.030557 0.520357 -0.216633
H35 -0.195526 0.495715 -0.092329
C36 0.138279 0.587602 -0.352168
CL37 -0.101480 0.626756 -0.308935
C38 0.431681 0.620316 -0.516912
CL39 0.581930 0.703569 -0.695645
C40 0.612389 0.584512 -0.540119
H41 0.837389 0.608986 -0.664866
C42 0.502862 0.517399 -0.403500
H43 0.644731 0.490792 -0.424113
