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#$Date: 2023-12-15 08:44:48 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1972 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/37/20003776.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_20003776
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                 42.763
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.58817
_cell_length_b                   4.42147
_cell_length_c                   36.12758
_cell_volume                     1907.546
_cod_data_source_file            XXIII-1_vanEijck.cif
_cod_data_source_block           vaneijck.046_Generated_as_form2-p21c-00226
_cod_original_sg_symbol_H-M      'P 21/c   '
_tcod_database_code              20003776
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 0.067916 -1.556479 0.210404
C2 0.123736 -1.543207 0.219147
O3 0.095962 -1.717845 0.256949
H4 0.034125 -1.836002 0.270223
C5 0.221520 -1.340000 0.189756
C6 0.268744 -1.324254 0.208633
H7 0.233459 -1.458372 0.243400
C8 0.360771 -1.137388 0.183150
H9 0.395563 -1.128458 0.198325
C10 0.406304 -0.960989 0.138619
H11 0.476388 -0.813671 0.119149
C12 0.360598 -0.973630 0.119356
H13 0.396987 -0.832853 0.085159
C14 0.268561 -1.162257 0.144092
N15 0.224791 -1.170514 0.123404
H16 0.161869 -1.318459 0.142864
C17 0.235682 -0.976628 0.089098
C18 0.139533 -0.843268 0.108310
H19 0.058294 -0.886766 0.149445
C20 0.147671 -0.652199 0.074528
H21 0.072583 -0.551207 0.090076
C22 0.252596 -0.593125 0.020843
C23 0.349024 -0.726882 0.001621
H24 0.430198 -0.684272 -0.039521
C25 0.340193 -0.918802 0.035546
H26 0.414081 -1.025338 0.020150
C27 0.261832 -0.390977 -0.016359
H28 0.189471 -0.244771 0.008090
H29 0.334271 -0.246941 -0.039402
C30 0.271654 -0.574937 -0.056872
H31 0.345804 -0.715033 -0.082310
H32 0.200644 -0.725557 -0.033686
C33 0.276340 -0.375398 -0.092802
C34 0.176670 -0.277441 -0.074027
H35 0.097155 -0.345748 -0.034001
C36 0.178911 -0.092918 -0.106505
CL37 0.051644 0.014948 -0.079582
C38 0.283376 -0.004323 -0.159010
CL39 0.295305 0.219615 -0.202281
C40 0.382930 -0.101971 -0.177571
H41 0.463048 -0.035458 -0.217483
C42 0.379657 -0.286344 -0.144838
H43 0.457170 -0.360063 -0.159957
