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#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003761.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_20003761
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                33.575
_cell_angle_beta                 47.964
_cell_angle_gamma                59.889
_cell_formula_units_Z            2
_cell_length_a                   4.38314
_cell_length_b                   21.65969
_cell_length_c                   24.95743
_cell_volume                     964.068
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.031_Generated_as_form2-p-1-01501
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003761
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 1.514877 1.019503 -0.073589
C2 1.392002 1.111932 -0.120746
O3 1.297181 1.143448 -0.084122
H4 1.352349 1.083563 -0.023938
C5 1.343128 1.191853 -0.217193
C6 1.192203 1.293520 -0.259938
H7 1.115791 1.310466 -0.222086
C8 1.139284 1.373487 -0.350952
H9 1.022635 1.450780 -0.382288
C10 1.235673 1.352987 -0.400700
H11 1.193748 1.414117 -0.470643
C12 1.384215 1.252636 -0.359274
H13 1.451739 1.238808 -0.398722
C14 1.441169 1.170872 -0.267828
N15 1.592109 1.070516 -0.228810
H16 1.611710 1.017334 -0.161970
C17 1.589265 1.017330 -0.240029
C18 1.350497 0.911909 -0.143051
H19 1.169001 0.871928 -0.060129
C20 1.341922 0.857459 -0.152450
H21 1.152864 0.776588 -0.076571
C22 1.576587 0.907445 -0.259365
C23 1.820469 1.012657 -0.356626
H24 2.004590 1.051923 -0.439285
C25 1.825802 1.067064 -0.346719
H26 2.013385 1.147599 -0.421401
C27 1.568755 0.847891 -0.269273
H28 1.260561 0.804282 -0.208568
H29 1.633685 0.909809 -0.353173
C30 1.887972 0.761255 -0.247617
H31 2.194487 0.804723 -0.306737
H32 1.817679 0.698302 -0.162923
C33 1.894382 0.703273 -0.260594
C34 1.653880 0.598363 -0.165659
H35 1.460718 0.558805 -0.082560
C36 1.662984 0.544014 -0.177322
CL37 1.357086 0.415174 -0.055476
C38 1.918457 0.595801 -0.286356
CL39 1.956406 0.536033 -0.310136
C40 2.156588 0.700915 -0.380984
H41 2.353566 0.741092 -0.464513
C42 2.144168 0.754321 -0.368315
H43 2.330297 0.834986 -0.442027
