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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/20/00/38/20003817.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_20003817
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                 43.804
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   23.28023
_cell_length_b                   4.44490
_cell_length_c                   26.56401
_cell_volume                     1902.701
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.087_Generated_as_free46-p21c-01200
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003817
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 0.488859 0.309354 0.051553
C2 0.559777 0.207652 0.002402
O3 0.605646 0.301584 -0.064266
H4 0.572330 0.446036 -0.060925
C5 0.597815 -0.019846 0.012303
C6 0.678983 -0.118597 -0.050376
H7 0.711234 -0.028512 -0.103183
C8 0.718931 -0.333399 -0.045735
H9 0.780885 -0.406837 -0.094708
C10 0.678460 -0.454145 0.021673
H11 0.708698 -0.622835 0.025421
C12 0.598231 -0.358297 0.084356
H13 0.568203 -0.456513 0.135686
C14 0.556661 -0.141434 0.081113
N15 0.475648 -0.052366 0.146424
H16 0.452505 0.106447 0.138119
C17 0.413489 -0.224762 0.208527
C18 0.347895 -0.335075 0.220713
H19 0.345131 -0.285166 0.182698
C20 0.285861 -0.513648 0.281717
H21 0.236337 -0.598708 0.289639
C22 0.288477 -0.582921 0.331712
C23 0.353650 -0.467666 0.320086
H24 0.356380 -0.516751 0.358161
C25 0.415721 -0.289278 0.258833
H26 0.465474 -0.202096 0.250353
C27 0.221618 -0.779363 0.397518
H28 0.198769 -0.936440 0.384198
H29 0.248992 -0.911174 0.410088
C30 0.146919 -0.593667 0.466381
H31 0.170487 -0.438574 0.479338
H32 0.120221 -0.460276 0.453379
C33 0.079898 -0.786501 0.533065
C34 0.095853 -0.929244 0.569056
H35 0.155586 -0.899751 0.548872
C36 0.035691 -1.108517 0.630837
CL37 0.063784 -1.276813 0.669172
C38 -0.043288 -1.143383 0.658040
CL39 -0.122420 -1.353657 0.734455
C40 -0.059197 -1.000260 0.621855
H41 -0.119184 -1.023962 0.642099
C42 0.001859 -0.824397 0.559768
H43 -0.011916 -0.716571 0.533064
