#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003770.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_20003770
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                 78.952
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.53600
_cell_length_b                   44.49468
_cell_length_c                   9.52239
_cell_volume                     1886.265
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.040_Generated_as_form4-p21c-00623
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003770
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 -0.223484 0.977189 0.001346
C2 -0.233379 0.981093 -0.126115
O3 -0.075906 1.003235 -0.194142
H4 0.026522 1.012022 -0.124720
C5 -0.414178 0.962764 -0.209313
C6 -0.398889 0.969767 -0.355237
H7 -0.257015 0.987995 -0.403520
C8 -0.564405 0.953444 -0.439501
H9 -0.549982 0.959195 -0.551092
C10 -0.749293 0.929881 -0.379042
H11 -0.879821 0.917397 -0.443249
C12 -0.766028 0.922580 -0.234781
H13 -0.912179 0.904461 -0.189637
C14 -0.599779 0.938567 -0.148340
N15 -0.624908 0.930232 -0.003305
H16 -0.520945 0.944213 0.053930
C17 -0.796306 0.907874 0.077587
C18 -1.029506 0.916096 0.189867
H19 -1.075925 0.939512 0.214254
C20 -1.207010 0.893954 0.269976
H21 -1.388489 0.900574 0.355174
C22 -1.152050 0.863290 0.239233
C23 -0.914256 0.855109 0.128184
H24 -0.866828 0.831641 0.104021
C25 -0.737649 0.877345 0.047773
H26 -0.555553 0.870818 -0.037302
C27 -1.350232 0.839613 0.325953
H28 -1.575024 0.848609 0.354223
H29 -1.363999 0.819893 0.261165
C30 -1.241416 0.830107 0.466188
H31 -1.071761 0.812851 0.441292
H32 -1.135942 0.849191 0.506584
C33 -1.496445 0.819272 0.582876
C34 -1.563005 0.788551 0.604064
H35 -1.429650 0.772121 0.536110
C36 -1.799574 0.778979 0.713251
CL37 -1.863845 0.740789 0.733745
C38 -1.973144 0.800693 0.801928
CL39 -2.266594 0.791708 0.939664
C40 -1.906826 0.831318 0.779216
H41 -2.038877 0.848014 0.845778
C42 -1.670014 0.840539 0.671164
H43 -1.621148 0.864190 0.655607
