data_0-TOPOS_COHQUN_nci;9/3/o1
_database_code_CSD                  COHQUN
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        nci;9/3/o1
_chemical_name_systematic
;
6-Ethyl-N-(1-glycoloylpiperidin-4-yl)-1-methyl-4-oxo-5-(2-oxo-2-pheny
lethyl)-3-(2,2,2-trifluoroethoxy)-4,5-dihydro-1H-pyrrolo[3,2-c]pyridi
ne-2-carboxamideethanol solvate. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2014
_citation_journal_volume            14
_citation_page_first                3335
_citation_special_details
;
Experiment details: polymorph B. Experiment details: F1,F2,F3 and F36
,F37,F38 disordered over two sites with occupancies0.541:0.459. Disor
dered ethanol solvent molecules were not modelled and thedisordered d
ensity was taken into account using the SQUEEZE/PLATON procedure. The
 unit cell was found to contain four voids of 108 A$3, each holding 2
4electrons.. File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPP
AR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Iwata K.'
'Kojima T.'
'Ikeda Y.'
_cell_length_a                      26.5176
_cell_length_b                      18.4139
_cell_length_c                      11.9808
_cell_angle_alpha                   90
_cell_angle_beta                    101.5
_cell_angle_gamma                   90
_cell_volume                        5732.691
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'C 2/c'
_symmetry_Int_Tables_number         15
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+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 8 0.62766 0.28290 0.56425 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 8.8127 1 0 0 0 2 1 0 1 v 4
ZA1 ZA1 16.1662 1 0 0 0 7 1 0 0 v 4
ZA1 ZA1 12.0179 1 0 0 0 4 0 0 -1 v 8
ZA1 ZA1 11.9808 1 0 0 0 1 0 0 -1 v 8
ZA1 ZA1 9.9906 1 0 0 0 4 0 1 -1 v 8
ZA1 ZA1 7.0654 1 0 0 0 7 1 0 1 v 4
#End of data_0-TOPOS_COHQUN_nci;9/3/o1