data_0-TOPOS_AGICUQ_fnq;5/4/h4;sqc1522
_database_code_CSD                  AGICUQ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        fnq;5/4/h4;sqc1522
_chemical_name_systematic
;
4',9'-Diphenyl-3a',9',9a',9b'-tetrahydro-3'H-spiro[cyclopentane-1,8'-
furo[3,4-f]chromene]-1',3',7'(4'H)-trione ethyl acetate solvate. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            ZH.ORG.KHIM.(RUSS.)(RUSS.J.ORG.CHEM.)
_citation_year                      2013
_citation_journal_volume            49
_citation_page_first                734
_citation_special_details
;
Experiment details: C1,C12 and C12A,C1A disordered over two sites wit
h occupancies 0.50:0.50. Disordered solvent molecules were not modell
ed and the disordered density wastaken into account using the SQUEEZE
/PLATON procedure.. File: search1.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc


SIMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Kirillov N.F.'
'Gavrilov A.G.'
'Slepukhin P.A.'
'Vakhrin M.I.'
_cell_length_a                      27.383
_cell_length_b                      27.383
_cell_length_c                      16.7962
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        10906.96
_cell_formula_units_Z               18
_symmetry_space_group_name_H-M      'R -3'
_symmetry_Int_Tables_number         148
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 1/3+x,2/3+y,2/3+z
9 2/3-y,1/3+x-y,1/3+z
10 1/3-y,2/3+x-y,2/3+z
11 2/3-x+y,1/3-x,1/3+z
12 1/3-x+y,2/3-x,2/3+z
13 2/3-x,1/3-y,1/3-z
14 1/3-x,2/3-y,2/3-z
15 2/3+y,1/3-x+y,1/3-z
16 1/3+y,2/3-x+y,2/3-z
17 2/3+x-y,1/3+x,1/3-z
18 1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
ZA1 ZA 18 0.42559 0.99004 0.67786 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
ZA1 ZA1 7.0979 1 0 0 0 4 1 2 1 v 9
ZA1 ZA1 7.9097 1 0 0 0 15 -1 0 1 v 18
ZA1 ZA1 9.8573 1 0 0 0 16 -1 0 1 v 18
#End of data_0-TOPOS_AGICUQ_fnq;5/4/h4;sqc1522