#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003733.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_20003733
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                 84.994
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.93307
_cell_length_b                   4.49334
_cell_length_c                   34.52724
_cell_volume                     1844.266
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.003_Generated_as_form4-p21c-01350
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003733
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 -0.434522 1.001217 -0.232392
C2 -0.371442 0.989954 -0.262644
O3 -0.392920 1.161690 -0.291816
H4 -0.457021 1.278342 -0.282568
C5 -0.272610 0.788810 -0.269016
C6 -0.218535 0.771074 -0.306953
H7 -0.249286 0.902178 -0.330003
C8 -0.125458 0.585659 -0.315515
H9 -0.085636 0.574793 -0.344831
C10 -0.085183 0.413246 -0.286191
H11 -0.013861 0.268390 -0.292606
C12 -0.137577 0.427509 -0.248437
H13 -0.104831 0.289579 -0.226540
C14 -0.230955 0.614316 -0.239062
N15 -0.281040 0.623919 -0.200404
H16 -0.345278 0.767869 -0.196858
C17 -0.276172 0.430484 -0.168776
C18 -0.376436 0.305760 -0.151768
H19 -0.455540 0.356027 -0.163456
C20 -0.375119 0.113227 -0.119831
H21 -0.453183 0.018538 -0.107328
C22 -0.273100 0.043390 -0.104348
C23 -0.172718 0.169757 -0.121239
H24 -0.093658 0.119522 -0.109647
C25 -0.174473 0.362833 -0.153094
H26 -0.096797 0.460527 -0.165363
C27 -0.270945 -0.164189 -0.069632
H28 -0.343911 -0.307182 -0.068240
H29 -0.198022 -0.306749 -0.073738
C30 -0.268088 0.005587 -0.030053
H31 -0.191605 0.135366 -0.030725
H32 -0.337357 0.161005 -0.027012
C33 -0.275127 -0.201195 0.004968
C34 -0.176836 -0.301656 0.020519
H35 -0.095680 -0.230121 0.007437
C36 -0.182734 -0.493176 0.052885
CL37 -0.057323 -0.604379 0.069907
C38 -0.289351 -0.585870 0.070007
CL39 -0.306473 -0.820183 0.109740
C40 -0.387253 -0.484776 0.054362
H41 -0.468864 -0.553226 0.067311
C42 -0.380378 -0.294577 0.022106
H43 -0.456743 -0.220041 0.010562
