#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005503.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_20005503
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                90.0
_cell_angle_beta                 105.177
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.988
_cell_length_b                   15.8377
_cell_length_c                   29.8861
_cell_volume                     1821.791
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005503
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X,-Y+1/2,Z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.668199 0.217335 0.533754
C2 C 0.611015 0.130006 0.531361
C3 C 0.907118 0.249575 0.572904
C4 C 0.799000 0.077775 0.566224
C5 C 1.090623 0.196542 0.607713
C6 C 1.044926 0.109085 0.604849
C7 C 0.305759 0.265142 0.455928
C8 C 0.072088 0.328635 0.432415
C9 C 0.363341 0.195163 0.429805
C10 C -0.102384 0.317803 0.385501
C11 C 0.188083 0.186712 0.383609
C12 C -0.050423 0.247390 0.360964
C13 C 0.012714 0.405683 0.456377
C14 C 1.240440 0.050139 0.642454
C15 C 1.446039 0.095492 0.685768
C16 C 1.645496 0.039633 0.724406
C17 C 1.634688 -0.048061 0.723203
C18 C 1.855766 0.078750 0.763850
C19 C 1.827707 -0.095760 0.760257
C20 C 2.048154 0.031951 0.800804
C21 C 2.035830 -0.055946 0.799248
N1 N 0.480679 0.275632 0.501644
O1 O 0.157986 0.425114 0.496367
O2 O -0.228433 0.457310 0.430182
Cl1 Cl 1.801933 -0.205193 0.756449
Cl2 Cl 2.281002 -0.113185 0.846042
H1 H 0.411214 0.103012 0.503104
H2 H 0.949643 0.317493 0.575676
H3 H 0.748504 0.010051 0.563709
H4 H 1.272545 0.225034 0.637412
H5 H 0.443190 0.333392 0.514536
H6 H 0.556855 0.148636 0.445955
H7 H -0.280563 0.367009 0.368625
H8 H 0.241610 0.131914 0.364638
H9 H -0.188274 0.240077 0.324687
H10 H -0.240962 0.505084 0.449935
H11 H 1.053886 0.006521 0.651600
H12 H 1.416404 0.009644 0.629005
H13 H 1.630928 0.139413 0.676547
H14 H 1.269599 0.136128 0.699015
H15 H 1.475842 -0.081613 0.693408
H16 H 1.867779 0.147415 0.765422
H17 H 2.211203 0.062561 0.831345
