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#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003826.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_20003826
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                 58.944
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   24.35576
_cell_length_b                   4.50044
_cell_length_c                   20.13935
_cell_volume                     1891.091
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.096_Generated_as_free23-p21c-11840
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003826
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 0.953556 1.498493 0.274955
C2 0.960032 1.483454 0.210109
O3 1.002798 1.655103 0.154874
H4 1.020171 1.773288 0.179414
C5 0.923652 1.277423 0.189020
C6 0.943825 1.246917 0.109899
H7 0.984439 1.373559 0.066886
C8 0.912198 1.054476 0.085803
H9 0.928594 1.034354 0.024771
C10 0.859903 0.887880 0.140609
H11 0.835569 0.737051 0.122396
C12 0.839134 0.916335 0.219340
H13 0.798757 0.785374 0.260704
C14 0.870037 1.110034 0.244779
N15 0.846917 1.134072 0.324878
H16 0.869366 1.290514 0.337606
C17 0.811583 0.937906 0.386454
C18 0.746029 0.890112 0.416391
H19 0.721713 1.005322 0.391815
C20 0.711426 0.696032 0.479235
H21 0.660800 0.661829 0.502241
C22 0.742162 0.548755 0.512804
C23 0.807901 0.597962 0.482610
H24 0.832213 0.486198 0.507656
C25 0.842219 0.792214 0.420041
H26 0.892650 0.828427 0.397621
C27 0.704983 0.341840 0.581638
H28 0.669027 0.223658 0.575844
H29 0.737428 0.177414 0.581466
C30 0.671631 0.510516 0.661178
H31 0.705673 0.662015 0.662114
H32 0.632858 0.644047 0.665881
C33 0.646258 0.303445 0.730589
C34 0.583134 0.194646 0.767540
H35 0.552185 0.259439 0.746374
C36 0.559660 0.003250 0.831792
CL37 0.481479 -0.119675 0.873005
C38 0.600346 -0.079909 0.859647
CL39 0.576618 -0.312028 0.938110
C40 0.663391 0.029367 0.822453
H41 0.694752 -0.031449 0.843302
C42 0.686254 0.218482 0.758387
H43 0.734893 0.299410 0.730613
