#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003816.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_20003816
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                107.301
_cell_angle_beta                 80.620
_cell_angle_gamma                84.332
_cell_formula_units_Z            2
_cell_length_a                   10.89796
_cell_length_b                   7.53918
_cell_length_c                   12.76275
_cell_volume                     975.639
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.086_Generated_as_form4-p-1-03818
_cod_original_sg_symbol_H-M      'P -1     '
_tcod_database_code              20003816
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 -0.130542 0.024217 -0.453508
C2 -0.119491 -0.124112 -0.430899
O3 -0.008606 -0.230192 -0.461635
H4 0.046389 -0.163296 -0.496832
C5 -0.223370 -0.194806 -0.372148
C6 -0.194735 -0.366206 -0.351165
H7 -0.099558 -0.441692 -0.377727
C8 -0.287925 -0.441258 -0.296435
H9 -0.264616 -0.572891 -0.281220
C10 -0.411394 -0.346096 -0.261566
H11 -0.483674 -0.403165 -0.218885
C12 -0.441686 -0.177006 -0.282475
H13 -0.538183 -0.108814 -0.255920
C14 -0.349380 -0.097994 -0.337126
N15 -0.381979 0.072179 -0.358984
H16 -0.311649 0.101474 -0.409003
C17 -0.495304 0.192708 -0.340709
C18 -0.516889 0.267915 -0.425372
H19 -0.448046 0.230928 -0.502679
C20 -0.627648 0.391826 -0.411102
H21 -0.642039 0.448931 -0.477246
C22 -0.719097 0.441628 -0.311729
C23 -0.697139 0.367459 -0.226275
H24 -0.765437 0.405723 -0.148457
C25 -0.585703 0.244941 -0.240694
H26 -0.569297 0.192664 -0.173351
C27 -0.839358 0.576064 -0.295502
H28 -0.853520 0.586465 -0.375482
H29 -0.918126 0.518761 -0.262216
C30 -0.836813 0.777785 -0.214561
H31 -0.809345 0.763886 -0.139490
H32 -0.764484 0.839005 -0.254069
C33 -0.961371 0.911133 -0.179657
C34 -1.067465 0.868710 -0.118391
H35 -1.060165 0.740154 -0.097070
C36 -1.182892 0.990965 -0.084089
CL37 -1.307410 0.924411 -0.009920
C38 -1.192301 1.161010 -0.110473
CL39 -1.329259 1.322356 -0.069818
C40 -1.086032 1.203035 -0.171838
H41 -1.091854 1.331980 -0.192783
C42 -0.971623 1.079109 -0.206437
H43 -0.891012 1.114006 -0.253640
