data_0-TOPOS_WEBLIA_4/6/t7;sqc2077
_database_code_CSD                  WEBLIA
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        4/6/t7;sqc2077
_chemical_name_systematic
;
3,14-Di-t-butyl-5-phenyl-2,5,7-triazatetracyclo[5.5.2.0^1,8^.0^4,8^]t
etradeca-2,13-dien-6-one. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            J.AM.CHEM.SOC.
_citation_year                      2012
_citation_journal_volume            134
_citation_page_first                11964
_citation_special_details
;
File: search1.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stand
; INTRA=V| 
;
loop_
_publ_author_name
'Shaoguang ZHANG'
'Junnian WEI'
'Ming ZHAN'
'Qian LUO'
'Chao WANG'
'Wen-Xiong ZHANG'
'Zhenfeng XI'
_cell_length_a                      23.684
_cell_length_b                      23.684
_cell_length_c                      16.094
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        9027.637
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'I 41 c d'
_symmetry_Int_Tables_number         110
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,1/2+x,1/4+z
4 y,1/2-x,1/4+z
5 -x,y,1/2+z
6 x,-y,1/2+z
7 1/2+y,x,1/4+z
8 1/2-y,-x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2-y,x,3/4+z
12 1/2+y,-x,3/4+z
13 1/2-x,1/2+y,z
14 1/2+x,1/2-y,z
15 y,1/2+x,3/4+z
16 -y,1/2-x,3/4+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 16 0.08250 0.23966 0.67539 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 9.5993 1 0 0 0 16 0 0 -1 v 16
ZA1 ZA1 6.9125 1 0 0 0 11 0 0 -1 v 16
#End of data_0-TOPOS_WEBLIA_4/6/t7;sqc2077