data_0-TOPOS_PUFPIQ_htb
_database_code_CSD                  PUFPIQ
_audit_creation_date                3/23/2022
_audit_creation_method              ToposPro
_chemical_formula_structural        htb
_chemical_name_systematic
;
Methyl9-(4-bromophenyl)-9,9a,10,11,12,13-hexahydro-8H-benzo[5,6]chrom
eno[3,4-b]indolizine-8a(14aH)-carboxylate. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.E:STRUCT.REP.ONLINE'
_citation_year                      2009
_citation_journal_volume            65
_citation_page_first                o2550
_citation_special_details
;
File: search1.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stand
, INTRA=V| 
;
_cell_length_a                      18.4405
_cell_length_b                      18.4405
_cell_length_c                      11.4828
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        3381.612
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P -3'
_symmetry_Int_Tables_number         147
_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
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 6 0.40696 0.13816 0.04503 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 6.6902 1 0 0 0 5 0 0 0 v 6
ZA1 ZA1 7.4805 1 0 0 0 2 1 0 0 v 6
#End of data_0-TOPOS_PUFPIQ_htb