data_CuH20C22(N2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   8.81
_cell_length_c   12.77
_cell_angle_alpha   102.23
_cell_angle_beta   100.64
_cell_angle_gamma   105.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH20C22(N2O3)2
_chemical_formula_sum   'Cu1 H20 C22 N4 O6'
_cell_volume   512.56
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.45  0.4  0.62  1.0
  H  H2  1  0.87  0.64  0.44  1.0
  H  H3  1  0.56  0.36  0.79  1.0
  H  H4  1  0.75  0.68  0.27  1.0
  H  H5  1  0.66  0.24  0.92  1.0
  H  H6  1  0.65  0.79  0.14  1.0
  H  H7  1  0.29  0.86  0.7  1.0
  H  H8  1  0.03  0.18  0.36  1.0
  H  H9  1  0.12  0.19  0.35  1.0
  H  H10  1  0.2  0.84  0.71  1.0
  H  H11  1  0.96  0.57  0.95  1.0
  H  H12  1  0.36  0.46  0.11  1.0
  H  H13  1  0.08  0.03  0.27  1.0
  H  H14  1  0.23  0.01  0.79  1.0
  H  H15  1  0.99  0.04  0.0  1.0
  H  H16  1  0.32  0.99  0.06  1.0
  H  H17  1  0.66  0.93  0.79  1.0
  H  H18  1  0.65  0.11  0.28  1.0
  H  H19  1  0.11  0.44  0.73  1.0
  H  H20  1  0.2  0.6  0.33  1.0
  C  C21  1  0.6  0.96  0.15  1.0
  C  C22  1  0.71  0.07  0.91  1.0
  C  C23  1  0.11  0.48  0.34  1.0
  C  C24  1  0.21  0.55  0.72  1.0
  C  C25  1  0.04  0.86  0.98  1.0
  C  C26  1  0.27  0.17  0.08  1.0
  C  C27  1  0.48  0.71  0.4  1.0
  C  C28  1  0.83  0.32  0.66  1.0
  C  C29  1  0.03  0.26  0.18  1.0
  C  C30  1  0.28  0.78  0.88  1.0
  C  C31  1  0.82  0.18  0.15  1.0
  C  C32  1  0.49  0.85  0.91  1.0
  C  C33  1  0.79  0.17  0.56  1.0
  C  C34  1  0.52  0.86  0.5  1.0
  C  C35  1  0.89  0.56  0.56  1.0
  C  C36  1  0.42  0.48  0.5  1.0
  C  C37  1  0.38  0.36  0.03  1.0
  C  C38  1  0.93  0.67  0.03  1.0
  C  C39  1  0.42  0.1  0.39  1.0
  C  C40  1  0.89  0.93  0.67  1.0
  C  C41  1  0.75  0.8  0.76  1.0
  C  C42  1  0.56  0.24  0.3  1.0
  N  N43  1  0.07  0.85  0.59  1.0
  N  N44  1  0.24  0.18  0.47  1.0
  N  N45  1  0.45  0.96  0.95  1.0
  N  N46  1  0.87  0.07  0.12  1.0
  O  O47  1  0.08  0.14  0.89  1.0
  O  O48  1  0.23  0.89  0.17  1.0
  O  O49  1  0.84  0.76  0.43  1.0
  O  O50  1  0.47  0.28  0.63  1.0
  O  O51  1  0.46  0.49  0.97  1.0
  O  O52  1  0.86  0.54  0.09  1.0

data_CuH20C22(N2O3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   8.81
_cell_length_c   12.77
_cell_angle_alpha   102.23
_cell_angle_beta   100.64
_cell_angle_gamma   105.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH20C22(N2O3)2
_chemical_formula_sum   'Cu1 H20 C22 N4 O6'
_cell_volume   512.56
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.03  0.18  0.36  1.0
  H  H2  1  0.08  0.03  0.27  1.0
  H  H3  1  0.11  0.44  0.73  1.0
  H  H4  1  0.12  0.19  0.35  1.0
  H  H5  1  0.2  0.84  0.71  1.0
  H  H6  1  0.2  0.6  0.33  1.0
  H  H7  1  0.23  0.01  0.79  1.0
  H  H8  1  0.29  0.86  0.7  1.0
  H  H9  1  0.32  0.99  0.06  1.0
  H  H10  1  0.36  0.46  0.11  1.0
  H  H11  1  0.45  0.4  0.62  1.0
  H  H12  1  0.56  0.36  0.79  1.0
  H  H13  1  0.65  0.79  0.14  1.0
  H  H14  1  0.65  0.11  0.28  1.0
  H  H15  1  0.66  0.93  0.79  1.0
  H  H16  1  0.66  0.24  0.92  1.0
  H  H17  1  0.75  0.68  0.27  1.0
  H  H18  1  0.87  0.64  0.44  1.0
  H  H19  1  0.96  0.57  0.95  1.0
  H  H20  1  0.99  0.04  0.0  1.0
  C  C21  1  0.03  0.26  0.18  1.0
  C  C22  1  0.04  0.86  0.98  1.0
  C  C23  1  0.11  0.48  0.34  1.0
  C  C24  1  0.21  0.55  0.72  1.0
  C  C25  1  0.27  0.17  0.08  1.0
  C  C26  1  0.28  0.78  0.88  1.0
  C  C27  1  0.38  0.36  0.03  1.0
  C  C28  1  0.42  0.48  0.5  1.0
  C  C29  1  0.42  0.1  0.39  1.0
  C  C30  1  0.48  0.71  0.4  1.0
  C  C31  1  0.49  0.85  0.91  1.0
  C  C32  1  0.52  0.86  0.5  1.0
  C  C33  1  0.56  0.24  0.3  1.0
  C  C34  1  0.6  0.96  0.15  1.0
  C  C35  1  0.71  0.07  0.91  1.0
  C  C36  1  0.75  0.8  0.76  1.0
  C  C37  1  0.79  0.17  0.56  1.0
  C  C38  1  0.82  0.18  0.15  1.0
  C  C39  1  0.83  0.32  0.66  1.0
  C  C40  1  0.89  0.93  0.67  1.0
  C  C41  1  0.89  0.56  0.56  1.0
  C  C42  1  0.93  0.67  0.03  1.0
  N  N43  1  0.07  0.85  0.59  1.0
  N  N44  1  0.24  0.18  0.47  1.0
  N  N45  1  0.45  0.96  0.95  1.0
  N  N46  1  0.87  0.07  0.12  1.0
  O  O47  1  0.08  0.14  0.89  1.0
  O  O48  1  0.23  0.89  0.17  1.0
  O  O49  1  0.46  0.49  0.97  1.0
  O  O50  1  0.47  0.28  0.63  1.0
  O  O51  1  0.84  0.76  0.43  1.0
  O  O52  1  0.86  0.54  0.09  1.0

Cu H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C N N N N O O O O O O
(C)2CuC8H4(NO)2(CH)2(C4NH4O)2(CHO)2(H2)2 is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two 02329_fluka atoms, two 02329_fluka molecules, four 1333-74-0 atoms, two methanol molecules, two C4NH4O clusters, and one CuC8H4(NO)2 cluster. In each C4NH4O cluster, there are four inequivalent C sites. In the first C site, C(13,14) is bonded in a single-bond geometry to one C(7,8) atom. The C(13,14)-C(7,8) bond length is 1.61 Å. In the second C site, C(19,20) is bonded in a single-bond geometry to one N(1,2) atom. The C(19,20)-N(1,2) bond length is 1.66 Å. In the third C site, C(3,4) is bonded in a single-bond geometry to one H(19,20) atom. The C(3,4)-H(19,20) bond length is 1.04 Å. In the fourth C site, C(7,8) is bonded in a distorted bent 150 degrees geometry to one C(13,14); one H(19,20); and one O(3,4) atom. The C(7,8)-H(19,20) bond length is 1.48 Å. The C(7,8)-O(3,4) bond length is 1.67 Å. N(1,2) is bonded in a 4-coordinate geometry to one C(19,20); one H(7,8); one H(9,10); and one O(3,4) atom. The N(1,2)-H(7,8) bond length is 1.57 Å. The N(1,2)-H(9,10) bond length is 1.60 Å. The N(1,2)-O(3,4) bond length is 2.01 Å. There are four inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one O(3,4) atom. The H(1,2)-O(3,4) bond length is 1.10 Å. In the second H site, H(7,8) is bonded in a distorted L-shaped geometry to one N(1,2) and one H(9,10) atom. The H(7,8)-H(9,10) bond length is 0.51 Å. In the third H site, H(9,10) is bonded in a distorted single-bond geometry to one N(1,2) and one H(7,8) atom. In the fourth H site, H(19,20) is bonded in a bent 120 degrees geometry to one C(3,4) and one C(7,8) atom. O(3,4) is bonded in a distorted single-bond geometry to one C(7,8); one N(1,2); and one H(1,2) atom. In the CuC8H4(NO)2 cluster, Cu(1) is bonded in a distorted single-bond geometry to one C(5), one H(15), and one H(16) atom. The Cu(1)-C(5) bond length is 1.26 Å. The Cu(1)-H(15) bond length is 0.35 Å. The Cu(1)-H(16) bond length is 1.66 Å. There are eight inequivalent C sites. In the first C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one N(3) atom. The C(12)-C(10) bond length is 1.01 Å. The C(12)-N(3) bond length is 1.06 Å. In the second C site, C(1) is bonded in a 3-coordinate geometry to one N(4), one H(16), one H(6), and one O(2) atom. The C(1)-N(4) bond length is 1.62 Å. The C(1)-H(16) bond length is 1.81 Å. The C(1)-H(6) bond length is 1.55 Å. The C(1)-O(2) bond length is 1.91 Å. In the third C site, C(2) is bonded in a 3-coordinate geometry to one N(3), one H(5), and one O(1) atom. The C(2)-N(3) bond length is 1.62 Å. The C(2)-H(5) bond length is 1.55 Å. The C(2)-O(1) bond length is 1.91 Å. In the fourth C site, C(5) is bonded in a 2-coordinate geometry to one Cu(1) and one H(16) atom. The C(5)-H(16) bond length is 1.55 Å. In the fifth C site, C(6) is bonded in a 2-coordinate geometry to one H(15) and one H(16) atom. The C(6)-H(15) bond length is 1.55 Å. The C(6)-H(16) bond length is 1.61 Å. In the sixth C site, C(9) is bonded in a 2-coordinate geometry to one C(11) and one N(4) atom. The C(9)-C(11) bond length is 1.01 Å. The C(9)-N(4) bond length is 1.57 Å. In the seventh C site, C(10) is bonded in a 2-coordinate geometry to one C(12) and one N(3) atom. The C(10)-N(3) bond length is 1.57 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one N(4) atom. The C(11)-N(4) bond length is 1.06 Å. There are two inequivalent N sites. In the first N site, N(3) is bonded in a 1-coordinate geometry to one C(10), one C(12), one C(2), and one H(16) atom. The N(3)-H(16) bond length is 1.68 Å. In the second N site, N(4) is bonded in a 1-coordinate geometry to one C(1), one C(11), and one C(9) atom. There are four inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(15) is bonded in a single-bond geometry to one Cu(1) and one C(6) atom. In the fourth H site, H(16) is bonded in a 5-coordinate geometry to one Cu(1), one C(1), one C(5), one C(6), and one N(3) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to one C(2) atom.