#------------------------------------------------------------------------------
#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/38/20003825.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_20003825
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 36.453
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   36.97924
_cell_length_b                   4.40506
_cell_length_c                   39.54766
_cell_volume                     3827.686
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.095_Generated_as_form4-c2c-04441
_cod_original_sg_symbol_H-M      'C 2/c    '
_tcod_database_code              20003825
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y,-z+1/2
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -1.199665 0.532430 0.966700
C2 -1.204773 0.443295 0.941086
O3 -1.249254 0.554475 0.956126
H4 -1.269776 0.698261 0.985812
C5 -1.164750 0.214730 0.894452
C6 -1.177029 0.141716 0.869633
H7 -1.214378 0.251298 0.884902
C8 -1.141880 -0.070424 0.825537
H9 -1.152584 -0.123444 0.807565
C10 -1.093554 -0.214710 0.805427
H11 -1.066571 -0.381577 0.771804
C12 -1.080565 -0.145148 0.829391
H13 -1.043373 -0.262537 0.813440
C14 -1.115339 0.068653 0.873847
N15 -1.100297 0.127895 0.896707
H16 -1.129591 0.269128 0.930214
C17 -1.064181 -0.040381 0.891941
C18 -1.091222 -0.194412 0.939445
H19 -1.139886 -0.182333 0.979827
C20 -1.055576 -0.368642 0.934788
H21 -1.077422 -0.488123 0.971764
C22 -0.992176 -0.390341 0.882393
C23 -0.965058 -0.232359 0.834990
H24 -0.916482 -0.244936 0.794498
C25 -1.000894 -0.057823 0.839899
H26 -0.979700 0.063758 0.803354
C27 -0.953552 -0.581606 0.877180
H28 -0.981638 -0.759235 0.908865
H29 -0.917588 -0.691150 0.835997
C30 -0.924696 -0.392458 0.884990
H31 -0.892135 -0.234291 0.850021
H32 -0.960111 -0.258555 0.923271
C33 -0.894202 -0.583178 0.889342
C34 -0.830484 -0.609684 0.843081
H35 -0.802649 -0.494581 0.803618
C36 -0.802420 -0.781812 0.847601
CL37 -0.723788 -0.799190 0.788530
C38 -0.839044 -0.929651 0.899662
CL39 -0.809871 -1.143183 0.910537
C40 -0.902611 -0.903908 0.945633
H41 -0.930794 -1.016164 0.985438
C42 -0.929934 -0.733127 0.940476
H43 -0.978877 -0.717204 0.976253
