#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003807.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_20003807
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                70.869
_cell_angle_beta                 66.246
_cell_angle_gamma                81.916
_cell_formula_units_Z            2
_cell_length_a                   4.41186
_cell_length_b                   26.48925
_cell_length_c                   9.71653
_cell_volume                     981.891
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.077_Generated_as_form2-p-1-00462
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003807
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 -2.758994 0.541882 -0.553467
C2 -2.631940 0.536269 -0.686475
O3 -2.745256 0.498353 -0.712030
H4 -2.921835 0.482151 -0.614569
C5 -2.356491 0.568874 -0.821755
C6 -2.234256 0.556096 -0.964906
H7 -2.341847 0.523650 -0.973720
C8 -1.973957 0.584639 -1.097022
H9 -1.883426 0.573925 -1.205309
C10 -1.831021 0.626564 -1.088000
H11 -1.629136 0.648600 -1.188764
C12 -1.948599 0.640009 -0.947850
H13 -1.830193 0.672240 -0.944149
C14 -2.211613 0.611957 -0.813673
N15 -2.321612 0.626563 -0.673775
H16 -2.493061 0.601994 -0.582321
C17 -2.224766 0.666427 -0.634496
C18 -2.175175 0.652072 -0.492819
H19 -2.208047 0.611162 -0.418077
C20 -2.081671 0.690474 -0.447061
H21 -2.044175 0.678812 -0.337673
C22 -2.037187 0.743899 -0.542273
C23 -2.086890 0.758393 -0.684532
H24 -2.054608 0.799393 -0.758861
C25 -2.181536 0.719913 -0.730004
H26 -2.224097 0.731851 -0.838290
C27 -1.940551 0.785410 -0.490407
H28 -1.834464 0.765549 -0.403392
H29 -1.751008 0.810622 -0.590448
C30 -2.241259 0.821013 -0.419254
H31 -2.337205 0.842587 -0.508933
H32 -2.436449 0.795254 -0.324581
C33 -2.157348 0.861259 -0.358838
C34 -2.292865 0.856848 -0.197215
H35 -2.458268 0.824336 -0.114803
C36 -2.218982 0.894503 -0.141423
CL37 -2.401208 0.886090 0.058953
C38 -2.003761 0.937323 -0.249787
CL39 -1.899386 0.986213 -0.195037
C40 -1.867658 0.941178 -0.410745
H41 -1.703102 0.973502 -0.494821
C42 -1.944330 0.903732 -0.465029
H43 -1.838006 0.907963 -0.589897
