#=============================================================================
data_global
#=============================================================================

_audit_creation_method              Expo2014

_chemical_name_systematic     ?
_chemical_formula_moiety      'C4 H8 O3 N2 B Zn2'
_chemical_formula_sum         'C4 H8 O3 N2 B Zn2'
_chemical_formula_weight      273.709

loop_
     _atom_type_symbol
     _atom_type_description
     _atom_type_scat_source
    'H'   'Hydrogen'   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'B'   'Boron'   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'C'   'Carbon'   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N'   'Nitrogen'   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O'   'Oxygen'   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cd'   'Cadmium'   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn'   'Zinc'   'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                           8.65271
_cell_length_b                           8.65271
_cell_length_c                          15.08440
_cell_angle_alpha                         90.000
_cell_angle_beta                          90.000
_cell_angle_gamma                        120.000
_cell_volume                             978.054
_cell_formula_units_Z            6
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn         2.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method 'not measured'
_symmetry_Int_Tables_number         150
_symmetry_cell_setting              trigonal    
_symmetry_space_group_name_H-M      'P 3 2 1'
_symmetry_space_group_name_hall     'P 3 2"'

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   'y, x, -z'
    5   '-x, -x+y, -z'
    6   'x-y, -y, -z'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type
Zn       Zn1       0.6591 0.6601 0.7063 0.0000 1.0000        Uiso
O        O2        0.5295 0.7647 0.7500 0.0000 1.0000        Uiso
N        N3        0.3502 0.3526 0.9234 0.0000 1.0000        Uiso
C        C4        0.2089 0.2157 0.9550 0.0000 1.0000        Uiso
Zn       Zn5       0.3399 0.3409 0.7937 0.0000 1.0000        Uiso
O        O6        0.5678 0.4322 0.7500 0.0000 1.0000        Uiso
N        N7        0.6474 0.6498 0.5766 0.0000 1.0000        Uiso
C        C8        0.7843 0.7911 0.5450 0.0000 1.0000        Uiso
O        O9        0.2004 0.1002 0.7500 0.0000 1.0000        Uiso
H        H10       0.1099 0.1432 0.9102 0.0000 1.0000        Uiso
H        H11       0.8568 0.8901 0.5898 0.0000 1.0000        Uiso
H        H12       0.6706 0.6222 1.0627 0.0000 1.0000        Uiso
H        H13       0.7335 0.6222 1.0040 0.0000 1.0000        Uiso
H        H14       0.6318 0.6837 1.0584 0.0000 1.0000        Uiso
H        H15       0.3163 0.3682 0.4416 0.0000 1.0000        Uiso
H        H16       0.3778 0.3294 0.4373 0.0000 1.0000        Uiso
H        H17       0.4092 0.2772 0.4988 0.0000 1.0000        Uiso
B        B18       0.3333 0.6667 0.7500 0.0000 1.0000        Uiso
B        B19       0.6667 0.3333 0.7500 0.0000 1.0000        Uiso
C        C20       0.4344 0.4344 1.0000 0.0000 1.0000        Uiso
C        C21       0.5964 0.5964 1.0000 0.0000 1.0000        Uiso
C        C22       0.5656 0.5656 0.5000 0.0000 1.0000        Uiso
C        C23       0.4036 0.4036 0.5000 0.0000 1.0000        Uiso
B        B24       0.0000 0.0000 0.7500 0.0000 1.0000        Uiso

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
Zn1 O2  1.877804 .
Zn1 O6  1.841028 .
Zn1 N7  1.958789 .
O2 B18  1.470218 .
N3 C4  1.294964 .
N3 Zn5  1.958789 .
N3 C20  1.360587 .
C4 H10  1.023050 .
Zn5 O6  1.841029 .
Zn5 O9  1.927495 .
O6 B19  1.482208 .
N7 C8  1.294964 .
N7 C22  1.360587 .
C8 H11  1.023050 .
O9 B24  1.501690 .
H12 C21  1.101470 .
H13 C21  1.093584 .
H14 C21  1.099583 .
H15 C23  1.099583 .
H16 C23  1.101470 .
H17 C23  1.118864 .
C20 C21  1.401739 .
C22 C23  1.401739 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Zn1 O6   110.53 . .
O2 Zn1 N7   110.05 . .
Zn1 O2 B18   121.17 . .
O6 Zn1 N7   108.91 . .
Zn1 O6 Zn5   112.44 . .
Zn1 O6 B19   123.78 . .
Zn1 N7 C8   108.82 . .
Zn1 N7 C22   150.90 . .
C4 N3 Zn5   108.82 . .
C4 N3 C20   100.27 . .
N3 C4 H10   115.84 . .
Zn5 N3 C20   150.90 . .
N3 Zn5 O6   108.91 . .
N3 Zn5 O9   112.65 . .
N3 C20 C21   121.86 . .
O6 Zn5 O9   107.39 . .
Zn5 O6 B19   123.78 . .
Zn5 O9 B24   122.84 . .
C8 N7 C22   100.27 . .
N7 C8 H11   115.84 . .
N7 C22 C23   121.86 . .
H12 C21 H13    56.52 . .
H12 C21 H14    40.44 . .
H12 C21 C20   113.13 . .
H13 C21 H14    85.09 . .
H13 C21 C20   130.12 . .
H14 C21 C20   118.87 . .
H15 C23 H16    40.44 . .
H15 C23 H17    94.26 . .
H15 C23 C22   118.87 . .
H16 C23 H17    60.76 . .
H16 C23 C22   113.13 . .
H17 C23 C22   117.85 . .

loop_
   _geom_torsion_atom_site_label_1
   _geom_torsion_atom_site_label_2
   _geom_torsion_atom_site_label_3
   _geom_torsion_atom_site_label_4
   _geom_torsion
   _geom_torsion_site_symmetry_1
   _geom_torsion_site_symmetry_2
   _geom_torsion_site_symmetry_3
   _geom_torsion_site_symmetry_4
O6 Zn1 O2 B18   -46.39 . . . .
N7 Zn1 O2 B18    73.95 . . . .
O2 Zn1 O6 Zn5    18.17 . . . .
O2 Zn1 O6 B19  -161.83 . . . .
N7 Zn1 O6 Zn5  -102.85 . . . .
N7 Zn1 O6 B19    77.15 . . . .
O2 Zn1 N7 C8    93.12 . . . .
O2 Zn1 N7 C22   -87.56 . . . .
O6 Zn1 N7 C8  -145.57 . . . .
O6 Zn1 N7 C22    33.76 . . . .
Zn5 N3 C4 H10   -11.56 . . . .
C20 N3 C4 H10   168.77 . . . .
C4 N3 Zn5 O6  -145.57 . . . .
C4 N3 Zn5 O9   -26.53 . . . .
C20 N3 Zn5 O6    33.76 . . . .
C20 N3 Zn5 O9   152.80 . . . .
C4 N3 C20 C21  -178.18 . . . .
Zn5 N3 C20 C21     2.46 . . . .
N3 Zn5 O6 Zn1  -102.85 . . . .
N3 Zn5 O6 B19    77.15 . . . .
O9 Zn5 O6 Zn1   134.87 . . . .
O9 Zn5 O6 B19   -45.13 . . . .
N3 Zn5 O9 B24    77.37 . . . .
O6 Zn5 O9 B24  -162.70 . . . .
Zn1 N7 C8 H11   -11.56 . . . .
C22 N7 C8 H11   168.77 . . . .
Zn1 N7 C22 C23     2.46 . . . .
C8 N7 C22 C23  -178.18 . . . .
N3 C20 C21 H12  -159.91 . . . .
N3 C20 C21 H13   -95.03 . . . .
N3 C20 C21 H14   155.29 . . . .
N7 C22 C23 H15   155.29 . . . .
N7 C22 C23 H16  -159.91 . . . .
N7 C22 C23 H17   -91.94 . . . .
