#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:38:36 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2002 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/52/20005217.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_20005217
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            'C34 H22 Cl2 N2 O2'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.504
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8312
_cell_length_b                   31.1295
_cell_length_c                   10.5744
_cell_volume                     3190.660
_cod_data_source_file            XXVI-1_Mohamed.cif
_cod_data_source_block           XXVI_RANK-49_Mohamed_736.res
_cod_original_cell_volume        3190.65
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20005217
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.886384 0.939643 0.828543
C2 C 1.01471 0.920352 0.910847
C3 C 1.13395 0.945368 0.94953
C4 C 1.12626 0.988065 0.907128
C5 C 0.997688 1.00657 0.82554
C6 C 0.877693 0.982471 0.786682
C7 C 1.02903 0.873471 0.951685
C8 C 1.15595 0.828414 1.17019
C9 C 1.11648 0.787759 1.10221
C10 C 1.16338 0.750759 1.17956
C11 C 1.25111 0.751627 1.32699
C12 C 1.3004 0.713396 1.4071
C13 C 1.38572 0.715 1.55001
C14 C 1.42501 0.755242 1.61878
C15 C 1.37879 0.792943 1.54424
C16 C 1.29065 0.792446 1.39622
C17 C 1.24167 0.831111 1.31554
C18 C 1.2823 0.874121 1.38632
C19 C 1.40272 0.894327 1.3992
C20 C 1.44261 0.935073 1.46634
C21 C 1.36242 0.954796 1.51947
C22 C 1.23946 0.935749 1.50954
C23 C 1.15636 0.956134 1.56439
C24 C 1.03746 0.937054 1.55357
C25 C 0.996887 0.896549 1.48701
C26 C 1.07513 0.875893 1.4327
C27 C 1.19867 0.894718 1.44197
C28 C 1.60229 0.885899 1.33939
C29 C 1.66246 0.851583 1.28236
C30 C 1.68535 0.810278 1.3418
C31 C 1.74788 0.778333 1.29805
C32 C 1.78779 0.787287 1.19241
C33 C 1.76501 0.827964 1.13087
C34 C 1.70337 0.859852 1.17608
H1 H 1.23408 0.930724 1.01165
H2 H 1.22007 1.0066 0.937471
H3 H 0.990057 1.03983 0.791941
H4 H 0.777091 0.99664 0.724343
H5 H 1.14165 0.893899 1.15445
H6 H 1.0495 0.786947 0.989975
H7 H 1.13288 0.71984 1.12693
H8 H 1.26926 0.682706 1.35303
H9 H 1.4228 0.68556 1.61027
H10 H 1.49196 0.756388 1.73168
H11 H 1.4088 0.82359 1.59822
H12 H 1.53586 0.949803 1.4736
H13 H 1.3934 0.985915 1.57058
H14 H 1.18872 0.987226 1.61526
H15 H 0.974617 0.952925 1.59586
H16 H 0.902994 0.881584 1.47876
H17 H 1.04309 0.844812 1.38215
H18 H 1.44532 0.843822 1.30118
H19 H 1.65534 0.803523 1.42503
H20 H 1.76537 0.746753 1.3464
H21 H 1.83641 0.762696 1.15707
H22 H 1.79423 0.835182 1.04756
N1 N 1.11132 0.867054 1.09427
N2 N 1.48293 0.872807 1.34471
O1 O 0.975504 0.844913 0.865045
O2 O 1.65721 0.920901 1.37856
CL1 Cl 0.731638 0.911369 0.779889
CL2 Cl 1.67328 0.909942 1.09121
