#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003815.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_20003815
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 105.013
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.02008
_cell_length_b                   4.48557
_cell_length_c                   36.90499
_cell_volume                     1921.885
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.085_Generated_as_form1-p21c-30-03282
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003815
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -0.933114 2.291218 0.986753
C2 -0.877927 2.219843 1.018671
O3 -0.907574 2.335648 1.047429
H4 -0.970114 2.467826 1.036547
C5 -0.779912 2.007153 1.027040
C6 -0.723768 1.948628 1.064935
H7 -0.752624 2.058138 1.086987
C8 -0.630905 1.749650 1.074551
H9 -0.589154 1.706030 1.103735
C10 -0.593187 1.606102 1.046337
H11 -0.522504 1.450509 1.053523
C12 -0.647532 1.662545 1.008666
H13 -0.617432 1.547542 0.987339
C14 -0.740773 1.862302 0.998461
N15 -0.793637 1.911577 0.960102
H16 -0.866461 2.031021 0.955480
C17 -0.774189 1.783384 0.927861
C18 -0.854626 1.582569 0.906868
H19 -0.930783 1.525830 0.915795
C20 -0.836259 1.451851 0.874434
H21 -0.898564 1.294157 0.858901
C22 -0.737414 1.523046 0.862434
C23 -0.657061 1.726551 0.883483
H24 -0.580632 1.784852 0.874786
C25 -0.675624 1.855747 0.916075
H26 -0.613987 2.012867 0.932100
C27 -0.719056 1.381035 0.827022
H28 -0.629367 1.321545 0.831341
H29 -0.768104 1.176796 0.821808
C30 -0.757248 1.586874 0.791588
H31 -0.839228 1.687613 0.791243
H32 -0.695866 1.766402 0.793923
C33 -0.768913 1.423447 0.754689
C34 -0.679982 1.430864 0.736345
H35 -0.602118 1.554281 0.748673
C36 -0.691254 1.281451 0.702047
CL37 -0.577433 1.305473 0.681566
C38 -0.793798 1.121164 0.685848
CL39 -0.817339 0.931439 0.643786
C40 -0.882121 1.113768 0.704413
H41 -0.960421 0.991904 0.692342
C42 -0.870006 1.263404 0.738517
H43 -0.939007 1.254957 0.752324
