#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C6 H6 Cu3 N24'
_chemical_formula_weight                 605.0
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   hexagonal
_symmetry_space_group_name_H-M           'P 63/m m c'
_symmetry_space_group_name_Hall          '-P 6c 2c'
_symmetry_Int_Tables_number              194

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   -x,-y,z+1/2
 5   y,-x+y,z+1/2
 6   x-y,x,z+1/2
 7   y,x,-z
 8   x-y,-y,-z
 9   -x,-x+y,-z
 10  -y,-x,-z+1/2
 11  -x+y,y,-z+1/2
 12  x,x-y,-z+1/2
 13  -x,-y,-z
 14  y,-x+y,-z
 15  x-y,x,-z
 16  x,y,-z+1/2
 17  -y,x-y,-z+1/2
 18  -x+y,-x,-z+1/2
 19  -y,-x,z
 20  -x+y,y,z
 21  x,x-y,z
 22  y,x,z+1/2
 23  x-y,-y,z+1/2
 24  -x,-x+y,z+1/2

_cell_length_a                           12.4479(5)
_cell_length_b                           12.4479(5)
_cell_length_c                           12.2856(4)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             1648.61(11)

#=======================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  C1b C 0.3583 0.23479 0.588 Uiso 0 24 0.5 d . . .
  N1b N 0.3583 0.23479 0.588 Uiso 0 24 0.5 d . . .
  H1b H 0.29262 0.25406 0.62851 Uiso 0.038 24 0.5 d . . .
  N2b N 0.45536 0.31719 0.52809 Uiso 0 24 1 d . . .
  Cu1 Cu 0.666667 0.333333 0.39801 Uiso 0 4 0.75 d . . .
  Cu2 Cu 0.5 0.5 0.5 Uiso 0 6 1 d . . .
  C1a C 0.49401 0.50599 0.25 Uiso 0 6 1 d . . .
  H1a H 0.44384 0.55616 0.25 Uiso 0.026 6 1 d . . .
  N1a N 0.52965 0.47035 0.34084 Uiso 0 12 1 d . . .
  N2a N 0.58829 0.41171 0.30439 Uiso 0 12 1 d . . .
  N3b N 0.51328 0.25664 0.49306 Uiso 0 12 1 d . . .

#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  C1b C1b . 21_555 1.38520(11) ?
  C1b N1b . . 0 ?
  C1b N1b . 21_555 1.38520(11) ?
  C1b N2b . . 1.34696(12) ?
  N1b N1b . 21_555 1.38520(11) ?
  N1b N2b . . 1.34696(12) ?
  N2b Cu2 . . 2.0837(2) ?
  N2b N3b . . 1.34779(5) ?
  Cu1 N2a . . 2.04413(7) ?
  Cu1 N2a . 2_655 2.04412(16) ?
  Cu1 N2a . 3_665 2.04412(16) ?
  Cu1 N3b . . 2.02431(16) ?
  Cu1 N3b . 2_655 2.02430(7) ?
  Cu1 N3b . 3_665 2.02431(16) ?
  Cu2 N1a . . 2.05722(12) ?
  Cu2 N1a . 7_556 2.05722(12) ?
  C1a N1a . . 1.35498(6) ?
  C1a N1a . 10_665 1.35498(6) ?
  N1a N2a . . 1.34127(5) ?
  N2a N2a . 10_665 1.33643(9) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  C1b C1b N1b 21_555 . . 0 ?
  C1b C1b N1b 21_555 . 21_555 0.0(5) ?
  C1b C1b N2b 21_555 . . 108.241(3) ?
  N1b C1b N1b . . 21_555 0 ?
  N1b C1b N2b . . . 0 ?
  N1b C1b N2b 21_555 . . 108.241(3) ?
  C1b N1b C1b . . 21_555 0 ?
  C1b N1b N1b . . 21_555 0 ?
  C1b N1b N2b . . . 0 ?
  C1b N1b N1b 21_555 . 21_555 0.0(5) ?
  C1b N1b N2b 21_555 . . 108.241(3) ?
  N1b N1b N2b 21_555 . . 108.241(3) ?
  C1b N2b N1b . . . 0.0(5) ?
  C1b N2b Cu2 . . . 124.751(2) ?
  C1b N2b N3b . . . 105.997(3) ?
  N1b N2b Cu2 . . . 124.751(2) ?
  N1b N2b N3b . . . 105.997(3) ?
  Cu2 N2b N3b . . . 129.252(2) ?
  N2a Cu1 N2a . . 2_655 91.438(3) ?
  N2a Cu1 N2a . . 3_665 91.438(3) ?
  N2a Cu1 N3b . . . 89.252(3) ?
  N2a Cu1 N3b . . 2_655 179.01 ?
  N2a Cu1 N3b . . 3_665 89.252(3) ?
  N2a Cu1 N2a 2_655 . 3_665 91.438(3) ?
  N2a Cu1 N3b 2_655 . . 89.252(3) ?
  N2a Cu1 N3b 2_655 . 2_655 89.253(3) ?
  N2a Cu1 N3b 2_655 . 3_665 179.01 ?
  N2a Cu1 N3b 3_665 . . 179.01 ?
  N2a Cu1 N3b 3_665 . 2_655 89.253(3) ?
  N2a Cu1 N3b 3_665 . 3_665 89.252(3) ?
  N3b Cu1 N3b . . 2_655 90.049(3) ?
  N3b Cu1 N3b . . 3_665 90.048(3) ?
  N3b Cu1 N3b 2_655 . 3_665 90.049(3) ?
  N2b Cu2 N2b . . 7_556 94.408(3) ?
  N2b Cu2 N2b . . 13_666 180.0(5) ?
  N2b Cu2 N2b . . 19_665 85.592(3) ?
  N2b Cu2 N1a . . . 86.2899(11) ?
  N2b Cu2 N1a . . 7_556 93.7101(11) ?
  N2b Cu2 N2b 7_556 . 13_666 85.592(3) ?
  N2b Cu2 N2b 7_556 . 19_665 180.0(5) ?
  N2b Cu2 N1a 7_556 . . 93.7101(11) ?
  N2b Cu2 N1a 7_556 . 7_556 86.2899(11) ?
  N2b Cu2 N2b 13_666 . 19_665 94.408(3) ?
  N2b Cu2 N1a 13_666 . . 93.7101(11) ?
  N2b Cu2 N1a 13_666 . 7_556 86.2899(11) ?
  N2b Cu2 N1a 19_665 . . 86.2899(11) ?
  N2b Cu2 N1a 19_665 . 7_556 93.7101(11) ?
  N1a Cu2 N1a . . 7_556 180.0(5) ?
  N1a C1a N1a . . 10_665 110.903(2) ?
  Cu2 N1a C1a . . . 127.3476(17) ?
  Cu2 N1a N2a . . . 127.61 ?
  C1a N1a N2a . . . 105.0445(17) ?
  Cu1 N2a N1a . . . 126.2552(17) ?
  Cu1 N2a N2a . . 10_665 124.2409(10) ?
  N1a N2a N2a . . 10_665 109.5039(7) ?
  N2b N3b N2b . . 21_555 111.521(3) ?
  N2b N3b Cu1 . . . 124.237(3) ?
  N2b N3b Cu1 21_555 . . 124.2367(19) ?