data_0-TOPOS_BOGGEL_tcg-x
_database_code_CSD                  BOGGEL
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        tcg-x
_chemical_name_systematic
;
1-Bromo-4-ethyl-1-methyl-3-nitro-2-phenyl-1,2,3,4,6,7,12,12b-octahydr
oindolo[2,3-a]quinolizine. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            CHEM.COMMUN.
_citation_year                      2014
_citation_special_details
;
Experiment details: C10',C9' and C10,C9 disordered over two sites wit
h occupancies 0.739:0.261.. File: search24.cif. 
CENTAT: Sc1
SIMPLI
G: ZA=Sc
SIMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Yu TAN'
'Han-Lin LUAN'
'Hua LIN'
'Xing-Wen SUN'
'Xiao-Di YANG'
'Han-Qing DONG'
'Guo-Qiang LIN'
_cell_length_a                      10.78
_cell_length_b                      13.453
_cell_length_c                      15.304
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        2219.437
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21 21 21'
_symmetry_Int_Tables_number         19
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-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 4 0.40577 0.86983 0.96845 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 9.0609 1 0 0 0 2 0 2 0 v 4
ZA1 ZA1 13.4530 1 0 0 0 1 0 -1 0 v 4
ZA1 ZA1 12.9940 1 0 0 0 2 0 1 0 v 4
ZA1 ZA1 11.6024 1 0 0 0 3 -1 2 2 v 4
ZA1 ZA1 9.6995 1 0 0 0 4 1 -1 1 v 4
ZA1 ZA1 6.3544 1 0 0 0 3 -1 1 2 v 4
ZA1 ZA1 11.1192 1 0 0 0 4 1 -1 2 v 4
#End of data_0-TOPOS_BOGGEL_tcg-x