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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004749.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_20004749
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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 73.878
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.146
_cell_length_b                   5.607
_cell_length_c                   18.56
_cell_volume                     1014.329
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           81_E-915.847_____d_____1.26
_cod_original_cell_volume        1014.32874
_cod_original_sg_symbol_H-M      'P 21'
_tcod_database_code              20004749
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.84646 0.90624 1.18068
C2 C 0.92531 0.70850 1.19065
C3 C 1.05588 0.67693 1.14208
C4 C 1.11287 0.83542 1.08434
C5 C 1.03356 1.03020 1.07505
C6 C 0.90261 1.06491 1.12220
Cl7 Cl 0.68027 0.95644 1.24038
Cl8 Cl 0.86183 0.50247 1.26394
C9 C 1.25700 0.80020 1.03379
C10 C 1.36437 0.93616 1.06446
C11 C 1.36247 0.84689 1.14172
C12 C 1.43517 0.64422 1.15105
C13 C 1.43023 0.55602 1.22192
C14 C 1.34852 0.66736 1.28707
C15 C 1.27849 0.87653 1.27767
C16 C 1.28638 0.96265 1.20620
N17 N 1.34419 0.56957 1.35801
C18 C 1.25078 0.59837 1.43012
C19 C 1.11556 0.67335 1.43762
C20 C 1.02252 0.70357 1.50828
C21 C 1.06287 0.65816 1.57279
C22 C 1.19521 0.57881 1.56610
C23 C 1.29080 0.54541 1.49567
C24 C 1.43128 0.45722 1.48959
O25 O 1.51974 0.39547 1.43508
O26 O 1.46163 0.44560 1.55599
H27 H 1.11855 0.52411 1.14982
H28 H 1.07636 1.15824 1.02964
H29 H 0.84361 1.22085 1.11299
H30 H 1.26323 0.86209 0.97654
H31 H 1.28348 0.60908 1.02808
H32 H 1.34322 1.12914 1.06558
H33 H 1.46779 0.91405 1.02558
H34 H 1.49756 0.55076 1.10103
H35 H 1.48824 0.39363 1.22709
H36 H 1.21983 0.97862 1.32680
H37 H 1.22948 1.12534 1.20046
H38 H 1.42811 0.47520 1.35799
H39 H 1.07907 0.70092 1.38759
H40 H 0.91705 0.76229 1.51278
H41 H 0.98983 0.68213 1.62848
H42 H 1.22209 0.54201 1.61856
H43 H 1.55332 0.38794 1.54448
