data_CuHgC4(SN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02
_cell_length_b   7.68
_cell_length_c   15.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgC4(SN)4
_chemical_formula_sum   'Cu4 Hg4 C16 S16 N16'
_cell_volume   1056.37
_cell_formula_units_Z   4
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  Cu16  1  0.51  0.84  0.0  1.0
  Cu  Cu17  1  0.0  0.0  0.0  1.0
  Cu  Cu18  1  0.51  0.84  0.63  1.0
  Cu  Cu19  1  0.0  0.0  0.63  1.0
  Hg  Hg20  1  0.0  0.23  0.81  1.0
  Hg  Hg21  1  0.51  0.39  0.81  1.0
  Hg  Hg22  1  0.51  0.28  0.44  1.0
  Hg  Hg23  1  0.0  0.45  0.44  1.0
  C  C0  1  0.64  0.58  0.03  1.0
  C  C1  1  0.87  0.74  0.03  1.0
  C  C2  1  0.78  0.38  0.37  1.0
  C  C3  1  0.76  0.54  0.37  1.0
  C  C4  1  0.25  0.38  0.26  1.0
  C  C5  1  0.27  0.54  0.26  1.0
  C  C6  1  0.38  0.58  0.6  1.0
  C  C7  1  0.15  0.74  0.6  1.0
  C  C8  1  0.87  0.94  0.66  1.0
  C  C9  1  0.64  0.1  0.66  1.0
  C  C10  1  0.76  0.13  1.0  1.0
  C  C11  1  0.78  0.3  1.0  1.0
  C  C12  1  0.27  0.13  0.88  1.0
  C  C13  1  0.25  0.3  0.88  1.0
  C  C14  1  0.15  0.94  0.22  1.0
  C  C15  1  0.38  0.1  0.22  1.0
  S  S40  1  0.11  0.03  0.4  1.0
  S  S41  1  0.4  0.2  0.4  1.0
  S  S42  1  0.46  0.2  0.6  1.0
  S  S43  1  0.07  0.36  0.6  1.0
  S  S44  1  0.56  0.2  0.03  1.0
  S  S45  1  0.95  0.36  0.03  1.0
  S  S46  1  0.91  0.03  0.22  1.0
  S  S47  1  0.62  0.2  0.22  1.0
  S  S48  1  0.4  0.48  0.03  1.0
  S  S49  1  0.11  0.64  0.03  1.0
  S  S50  1  0.07  0.32  0.23  1.0
  S  S51  1  0.46  0.48  0.23  1.0
  S  S52  1  0.95  0.32  0.65  1.0
  S  S53  1  0.56  0.48  0.65  1.0
  S  S54  1  0.62  0.48  0.85  1.0
  S  S55  1  0.91  0.64  0.85  1.0
  N  N24  1  0.73  0.26  0.73  1.0
  N  N25  1  0.78  0.42  0.73  1.0
  N  N26  1  0.34  0.73  0.49  1.0
  N  N27  1  0.19  0.89  0.49  1.0
  N  N28  1  0.68  0.73  0.13  1.0
  N  N29  1  0.83  0.89  0.13  1.0
  N  N30  1  0.29  0.26  0.9  1.0
  N  N31  1  0.24  0.42  0.9  1.0
  N  N32  1  0.78  0.26  0.35  1.0
  N  N33  1  0.73  0.42  0.35  1.0
  N  N34  1  0.19  0.78  0.12  1.0
  N  N35  1  0.34  0.95  0.12  1.0
  N  N36  1  0.83  0.78  0.76  1.0
  N  N37  1  0.68  0.95  0.76  1.0
  N  N38  1  0.24  0.26  0.53  1.0
  N  N39  1  0.29  0.42  0.53  1.0

data_CuHgC4(SN)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.68
_cell_length_b   9.02
_cell_length_c   15.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgC4(SN)4
_chemical_formula_sum   'Cu4 Hg4 C16 S16 N16'
_cell_volume   1056.37
_cell_formula_units_Z   4
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
  Cu  Cu1  1  0.0  0.0  0.37  1.0
  Cu  Cu2  1  0.16  0.49  0.0  1.0
  Cu  Cu3  1  0.16  0.49  0.37  1.0
  Hg  Hg4  1  0.55  0.0  0.56  1.0
  Hg  Hg5  1  0.61  0.49  0.19  1.0
  Hg  Hg6  1  0.72  0.49  0.56  1.0
  Hg  Hg7  1  0.77  0.0  0.19  1.0
  C  C8  1  0.06  0.13  0.34  1.0
  C  C9  1  0.06  0.85  0.78  1.0
  C  C10  1  0.26  0.13  0.97  1.0
  C  C11  1  0.26  0.85  0.4  1.0
  C  C12  1  0.42  0.36  0.97  1.0
  C  C13  1  0.42  0.62  0.4  1.0
  C  C14  1  0.46  0.24  0.63  1.0
  C  C15  1  0.46  0.73  0.74  1.0
  C  C16  1  0.62  0.22  0.63  1.0
  C  C17  1  0.62  0.75  0.74  1.0
  C  C18  1  0.7  0.22  0.0  1.0
  C  C19  1  0.7  0.75  0.12  1.0
  C  C20  1  0.87  0.24  0.0  1.0
  C  C21  1  0.87  0.73  0.12  1.0
  C  C22  1  0.9  0.36  0.34  1.0
  C  C23  1  0.9  0.62  0.78  1.0
  S  S24  1  0.36  0.09  0.15  1.0
  S  S25  1  0.36  0.89  0.97  1.0
  S  S26  1  0.52  0.38  0.15  1.0
  S  S27  1  0.52  0.6  0.97  1.0
  S  S28  1  0.52  0.44  0.35  1.0
  S  S29  1  0.52  0.54  0.77  1.0
  S  S30  1  0.64  0.05  0.97  1.0
  S  S31  1  0.64  0.93  0.4  1.0
  S  S32  1  0.68  0.05  0.35  1.0
  S  S33  1  0.68  0.93  0.77  1.0
  S  S34  1  0.8  0.44  0.97  1.0
  S  S35  1  0.8  0.54  0.4  1.0
  S  S36  1  0.8  0.38  0.78  1.0
  S  S37  1  0.8  0.6  0.6  1.0
  S  S38  1  0.97  0.09  0.78  1.0
  S  S39  1  0.97  0.89  0.6  1.0
  N  N40  1  0.05  0.32  0.24  1.0
  N  N41  1  0.05  0.66  0.88  1.0
  N  N42  1  0.11  0.17  0.87  1.0
  N  N43  1  0.11  0.81  0.51  1.0
  N  N44  1  0.22  0.17  0.24  1.0
  N  N45  1  0.22  0.81  0.88  1.0
  N  N46  1  0.27  0.32  0.87  1.0
  N  N47  1  0.27  0.66  0.51  1.0
  N  N48  1  0.58  0.27  0.65  1.0
  N  N49  1  0.58  0.71  0.47  1.0
  N  N50  1  0.58  0.22  0.27  1.0
  N  N51  1  0.58  0.76  0.1  1.0
  N  N52  1  0.74  0.22  0.65  1.0
  N  N53  1  0.74  0.76  0.47  1.0
  N  N54  1  0.74  0.27  0.27  1.0
  N  N55  1  0.74  0.71  0.1  1.0

Cu Cu Cu Cu Hg Hg Hg Hg C C C C C C C C C C C C C C C C S S S S S S S S S S S S S S S S N N N N N N N N N N N N N N N N
CuHgC4(NS)4 crystallizes in the triclinic P1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one C(1), one N(12), one N(5), one S(5), and one S(9) atom. The Cu(1)-C(1) bond length is 2.35 Å. The Cu(1)-N(12) bond length is 2.53 Å. The Cu(1)-N(5) bond length is 2.71 Å. The Cu(1)-S(5) bond length is 2.83 Å. The Cu(1)-S(9) bond length is 2.95 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one C(11), one C(2), one N(6), and one S(6) atom. The Cu(2)-C(11) bond length is 2.43 Å. The Cu(2)-C(2) bond length is 2.35 Å. The Cu(2)-N(6) bond length is 2.71 Å. The Cu(2)-S(6) bond length is 2.83 Å. In the third Cu site, Cu(3) is bonded in an octahedral geometry to one C(10), one C(7), one N(14), one N(3), one S(14), and one S(3) atom. The Cu(3)-C(10) bond length is 2.35 Å. The Cu(3)-C(7) bond length is 2.35 Å. The Cu(3)-N(14) bond length is 2.71 Å. The Cu(3)-N(3) bond length is 2.71 Å. The Cu(3)-S(14) bond length is 2.83 Å. The Cu(3)-S(3) bond length is 2.83 Å. In the fourth Cu site, Cu(4) is bonded in a distorted single-bond geometry to one C(8), one C(9), one S(13), and one S(4) atom. The Cu(4)-C(8) bond length is 2.45 Å. The Cu(4)-C(9) bond length is 1.35 Å. The Cu(4)-S(13) bond length is 2.50 Å. The Cu(4)-S(4) bond length is 2.86 Å. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted bent 120 degrees geometry to one C(14) and one S(13) atom. The Hg(1)-C(14) bond length is 2.51 Å. The Hg(1)-S(13) bond length is 2.59 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one S(14) and one S(15) atom. The Hg(2)-S(14) bond length is 2.59 Å. The Hg(2)-S(15) bond length is 1.32 Å. In the third Hg site, Hg(3) is bonded in a distorted single-bond geometry to one S(2) and one S(3) atom. The Hg(3)-S(2) bond length is 1.32 Å. The Hg(3)-S(3) bond length is 2.59 Å. In the fourth Hg site, Hg(4) is bonded in a 3-coordinate geometry to one C(3), one C(4), and one S(4) atom. The Hg(4)-C(3) bond length is 2.34 Å. The Hg(4)-C(4) bond length is 2.55 Å. The Hg(4)-S(4) bond length is 2.63 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one Cu(1), one N(5), and one S(9) atom. The C(1)-N(5) bond length is 2.03 Å. The C(1)-S(9) bond length is 2.29 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one Cu(2), one N(6), and one S(10) atom. The C(2)-N(6) bond length is 2.03 Å. The C(2)-S(10) bond length is 2.29 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one Hg(4), one N(10), and one N(9) atom. The C(3)-N(10) bond length is 0.58 Å. The C(3)-N(9) bond length is 0.97 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one Hg(4) and one N(10) atom. The C(4)-N(10) bond length is 1.00 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one S(11), and one S(12) atom. The C(5)-C(6) bond length is 1.25 Å. The C(5)-S(11) bond length is 1.72 Å. The C(5)-S(12) bond length is 2.14 Å. In the sixth C site, C(6) is bonded in a distorted L-shaped geometry to one C(5) and one S(12) atom. The C(6)-S(12) bond length is 1.90 Å. In the seventh C site, C(7) is bonded in a 4-coordinate geometry to one Cu(3), one N(16), one N(3), and one S(14) atom. The C(7)-N(16) bond length is 1.81 Å. The C(7)-N(3) bond length is 2.03 Å. The C(7)-S(14) bond length is 1.97 Å. In the eighth C site, C(8) is bonded in a distorted L-shaped geometry to one Cu(4) and one N(4) atom. The C(8)-N(4) bond length is 2.03 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one N(13) atom. The C(9)-N(13) bond length is 2.03 Å. In the tenth C site, C(10) is bonded in a 4-coordinate geometry to one Cu(3), one N(1), one N(14), and one S(3) atom. The C(10)-N(1) bond length is 1.81 Å. The C(10)-N(14) bond length is 2.03 Å. The C(10)-S(3) bond length is 1.97 Å. In the eleventh C site, C(11) is bonded in a distorted T-shaped geometry to one Cu(2), one C(12), and one S(5) atom. The C(11)-C(12) bond length is 1.25 Å. The C(11)-S(5) bond length is 1.90 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one S(5), and one S(6) atom. The C(12)-S(5) bond length is 2.14 Å. The C(12)-S(6) bond length is 1.72 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one N(7) atom. The C(13)-N(7) bond length is 1.00 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one Hg(1), one N(7), and one N(8) atom. The C(14)-N(7) bond length is 0.58 Å. The C(14)-N(8) bond length is 0.97 Å. In the fifteenth C site, C(15) is bonded in a distorted water-like geometry to one N(11) and one S(7) atom. The C(15)-N(11) bond length is 2.03 Å. The C(15)-S(7) bond length is 2.29 Å. In the sixteenth C site, C(16) is bonded in a distorted water-like geometry to one N(12) and one S(8) atom. The C(16)-N(12) bond length is 2.03 Å. The C(16)-S(8) bond length is 2.29 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one C(10), one N(2), and one S(13) atom. The N(1)-N(2) bond length is 1.32 Å. The N(1)-S(13) bond length is 2.35 Å. In the second N site, N(2) is bonded in a 4-coordinate geometry to one N(1), one S(13), one S(14), and one S(15) atom. The N(2)-S(13) bond length is 2.07 Å. The N(2)-S(14) bond length is 2.35 Å. The N(2)-S(15) bond length is 2.44 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(3), one C(7), and one N(4) atom. The N(3)-N(4) bond length is 1.78 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(8), one N(3), and one S(1) atom. The N(4)-S(1) bond length is 1.90 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cu(1), one C(1), and one N(6) atom. The N(5)-N(6) bond length is 1.78 Å. In the sixth N site, N(6) is bonded in a 4-coordinate geometry to one Cu(2), one C(2), one N(5), and one S(7) atom. The N(6)-S(7) bond length is 1.90 Å. In the seventh N site, N(7) is bonded in a distorted single-bond geometry to one C(13) and one C(14) atom. In the eighth N site, N(8) is bonded in a single-bond geometry to one C(14) and one S(9) atom. The N(8)-S(9) bond length is 2.49 Å. In the ninth N site, N(9) is bonded in a single-bond geometry to one C(3) and one S(8) atom. The N(9)-S(8) bond length is 2.49 Å. In the tenth N site, N(10) is bonded in a distorted single-bond geometry to one C(3) and one C(4) atom. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one C(15), one N(12), and one S(10) atom. The N(11)-N(12) bond length is 1.78 Å. The N(11)-S(10) bond length is 1.90 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(16), and one N(11) atom. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one C(9), one N(14), and one S(16) atom. The N(13)-N(14) bond length is 1.78 Å. The N(13)-S(16) bond length is 1.90 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Cu(3), one C(10), and one N(13) atom. In the fifteenth N site, N(15) is bonded in a 4-coordinate geometry to one N(16), one S(2), one S(3), and one S(4) atom. The N(15)-N(16) bond length is 1.32 Å. The N(15)-S(2) bond length is 2.44 Å. The N(15)-S(3) bond length is 2.35 Å. The N(15)-S(4) bond length is 2.07 Å. In the sixteenth N site, N(16) is bonded in a 2-coordinate geometry to one C(7), one N(15), and one S(4) atom. The N(16)-S(4) bond length is 2.35 Å. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one N(4) atom. In the second S site, S(2) is bonded in a single-bond geometry to one Hg(3) and one N(15) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cu(3), one Hg(3), one C(10), one N(15), and one S(14) atom. The S(3)-S(14) bond length is 2.43 Å. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cu(4), one Hg(4), one N(15), one N(16), and one S(13) atom. The S(4)-S(13) bond length is 1.34 Å. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Cu(1), one C(11), one C(12), and one S(9) atom. The S(5)-S(9) bond length is 2.59 Å. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Cu(2), one C(12), and one S(10) atom. The S(6)-S(10) bond length is 2.59 Å. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one C(15) and one N(6) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one C(16), one N(9), and one S(12) atom. The S(8)-S(12) bond length is 2.59 Å. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Cu(1), one C(1), one N(8), and one S(5) atom. In the tenth S site, S(10) is bonded in a distorted single-bond geometry to one C(2), one N(11), and one S(6) atom. In the eleventh S site, S(11) is bonded in a distorted single-bond geometry to one C(5) atom. In the twelfth S site, S(12) is bonded in a 3-coordinate geometry to one C(5), one C(6), and one S(8) atom. In the thirteenth S site, S(13) is bonded in a distorted trigonal bipyramidal geometry to one Cu(4), one Hg(1), one N(1), one N(2), and one S(4) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Cu(3), one Hg(2), one C(7), one N(2), and one S(3) atom. In the fifteenth S site, S(15) is bonded in a single-bond geometry to one Hg(2) and one N(2) atom. In the sixteenth S site, S(16) is bonded in a single-bond geometry to one N(13) atom.