#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003812.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_20003812
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                 64.541
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.08430
_cell_length_b                   4.39384
_cell_length_c                   36.92970
_cell_volume                     1916.933
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.082_Generated_as_form1-p21c-30-02794
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003812
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 0.572972 2.090934 0.754808
C2 0.616844 2.042773 0.718339
O3 0.578745 2.190476 0.695763
H4 0.521706 2.325335 0.713558
C5 0.709684 1.820451 0.697972
C6 0.735713 1.741080 0.657963
H7 0.688339 1.841900 0.643162
C8 0.821632 1.531498 0.637055
H9 0.839415 1.472238 0.606523
C10 0.882871 1.396971 0.655828
H11 0.948454 1.232852 0.639861
C12 0.858285 1.473584 0.695498
H13 0.906193 1.366675 0.709600
C14 0.772310 1.684516 0.717015
N15 0.751710 1.756214 0.756800
H16 0.693844 1.921311 0.768752
C17 0.761276 1.573820 0.786172
C18 0.865738 1.538972 0.787772
H19 0.939892 1.652279 0.765989
C20 0.873917 1.359660 0.817866
H21 0.954748 1.335829 0.818915
C22 0.777352 1.213767 0.846683
C23 0.672779 1.249581 0.844883
H24 0.597663 1.139193 0.866719
C25 0.664989 1.429167 0.814805
H26 0.584057 1.454980 0.813846
C27 0.785298 1.021996 0.879657
H28 0.716553 0.859533 0.890438
H29 0.863149 0.893316 0.867311
C30 0.780938 1.217254 0.915863
H31 0.852036 1.372217 0.905271
H32 0.705191 1.354937 0.927066
C33 0.782034 1.027566 0.950148
C34 0.681481 0.896879 0.978618
H35 0.603417 0.932058 0.975825
C36 0.681052 0.722393 1.010629
CL37 0.553056 0.572675 1.044236
C38 0.783812 0.677200 1.014071
CL39 0.792823 0.469258 1.052303
C40 0.884200 0.807114 0.985412
H41 0.963000 0.774297 0.987723
C42 0.883380 0.981432 0.953776
H43 0.961227 1.081612 0.932233
