#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003803.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_20003803
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.043
_cell_angle_beta                 58.810
_cell_angle_gamma                74.088
_cell_formula_units_Z            2
_cell_length_a                   8.70626
_cell_length_b                   4.37559
_cell_length_c                   32.54958
_cell_volume                     979.464
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.073_Generated_as_form4-p-1-01666
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003803
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -3.409626 0.621828 0.956868
C2 -3.567367 0.789189 0.965097
O3 -3.725876 0.794874 1.005413
H4 -3.682139 0.650220 1.020902
C5 -3.593230 0.996554 0.933597
C6 -3.783587 1.177215 0.948319
H7 -3.905243 1.159229 0.981376
C8 -3.818950 1.381641 0.920933
H9 -3.966188 1.519356 0.933059
C10 -3.664057 1.409450 0.878259
H11 -3.689932 1.569347 0.857231
C12 -3.474640 1.229465 0.862651
H13 -3.357551 1.256197 0.829512
C14 -3.435717 1.020787 0.889529
N15 -3.241016 0.844602 0.871895
H16 -3.225308 0.727852 0.895413
C17 -3.070275 0.858713 0.832291
C18 -3.012904 0.757729 0.782681
H19 -3.099115 0.661270 0.774656
C20 -2.844553 0.783421 0.743459
H21 -2.802936 0.707644 0.705511
C22 -2.731340 0.909249 0.753469
C23 -2.787907 1.004051 0.803174
H24 -2.702524 1.101030 0.811380
C25 -2.956516 0.979041 0.842400
H26 -2.999893 1.057565 0.880517
C27 -2.553007 0.951164 0.711441
H28 -2.589289 1.059448 0.687498
H29 -2.518279 1.126717 0.727331
C30 -2.367529 0.626240 0.678457
H31 -2.327265 0.519261 0.701827
H32 -2.400417 0.448275 0.662388
C33 -2.198567 0.689310 0.636408
C34 -2.056261 0.739888 0.641770
H35 -2.066391 0.731494 0.676149
C36 -1.900855 0.800968 0.602932
CL37 -1.733020 0.861041 0.612829
C38 -1.888219 0.811926 0.557917
CL39 -1.704033 0.882556 0.507652
C40 -2.031365 0.763062 0.553019
H41 -2.023448 0.771736 0.518971
C42 -2.185082 0.702085 0.591746
H43 -2.293348 0.665009 0.586926
