The crystal structure described by FeCu2H17(OF)8(H2O)2 crystallizes in the triclinic P1 space group. The structure consists of two water molecules inside a FeCu2H17(OF)8 framework. In the FeCu2H17(OF)8 framework, Fe(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(6), one F(7), and one F(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one O(1), one O(2), one O(4), one O(5), and one F(5) atom. In the second Cu site, Cu(2) is bonded in a distorted square pyramidal geometry to one O(10), one O(6), one O(7), one O(9), and one F(4) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one F(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(1) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one O(4) and one F(1) atom. In the sixth H site, H(7) is bonded in a distorted single-bond geometry to one O(5) and one F(1) atom. In the seventh H site, H(9) is bonded in a distorted single-bond geometry to one O(5) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one O(4) and one F(6) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one O(7) and one F(3) atom. In the tenth H site, H(12) is bonded in a linear geometry to one F(4) and one F(5) atom. In the eleventh H site, H(13) is bonded in a distorted single-bond geometry to one O(6) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one O(6) and one F(8) atom. In the thirteenth H site, H(16) is bonded in a distorted single-bond geometry to one O(7) and one F(8) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one O(10) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one O(1) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one O(9) atom. In the seventeenth H site, H(21) is bonded in a distorted linear geometry to one O(9) and one F(2) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cu(1), one H(19), and one H(4) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cu(1), one H(1), and one H(2) atom. In the third O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one H(10), and one H(6) atom. In the fourth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one H(7), and one H(9) atom. In the fifth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one H(13), and one H(15) atom. In the sixth O site, O(7) is bonded in a distorted trigonal planar geometry to one Cu(2), one H(11), and one H(16) atom. In the seventh O site, O(9) is bonded in a distorted water-like geometry to one Cu(2), one H(20), and one H(21) atom. In the eighth O site, O(10) is bonded in a distorted water-like geometry to one Cu(2), one H(18), and one H(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one H(6), and one H(7) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one H(21) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one H(11) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Cu(2) and one H(12) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Cu(1) and one H(12) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one H(10) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one H(1) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Fe(1), one H(15), and one H(16) atom. is represented by the CIF file [CIF]
data_FeCu2H21(O5F4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.958
_cell_length_b   7.363
_cell_length_c   8.179
_cell_angle_alpha   106.997
_cell_angle_beta   107.400
_cell_angle_gamma   95.197
_symmetry_Int_Tables_number   1
_cell_volume   374.999
_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
  Fe  Fe0  1  0.000  0.000  0.001  1.0
  Cu  Cu1  1  0.385  0.442  0.767  1.0
  Cu  Cu2  1  0.617  0.558  0.235  1.0
  H  H3  1  0.143  0.382  0.946  1.0
  H  H4  1  0.193  0.607  0.987  1.0
  H  H5  1  0.033  0.749  0.473  1.0
  H  H6  1  0.090  0.307  0.407  1.0
  H  H7  1  0.220  0.918  0.344  1.0
  H  H8  1  0.354  0.810  0.837  1.0
  H  H9  1  0.339  0.124  0.832  1.0
  H  H10  1  0.329  0.776  0.437  1.0
  H  H11  1  0.358  0.076  0.638  1.0
  H  H12  1  0.566  0.777  0.789  1.0
  H  H13  1  0.433  0.223  0.214  1.0
  H  H14  1  0.518  0.505  0.512  1.0
  H  H15  1  0.642  0.923  0.361  1.0
  H  H16  1  0.683  0.223  0.568  1.0
  H  H17  1  0.658  0.875  0.166  1.0
  H  H18  1  0.644  0.189  0.165  1.0
  H  H19  1  0.784  0.073  0.654  1.0
  H  H20  1  0.915  0.695  0.595  1.0
  H  H21  1  0.974  0.249  0.528  1.0
  H  H22  1  0.806  0.393  0.014  1.0
  H  H23  1  0.856  0.618  0.055  1.0
  O  O24  1  0.092  0.338  0.532  1.0
  O  O25  1  0.254  0.488  0.960  1.0
  O  O26  1  0.251  0.882  0.454  1.0
  O  O27  1  0.433  0.714  0.790  1.0
  O  O28  1  0.412  0.178  0.763  1.0
  O  O29  1  0.586  0.820  0.235  1.0
  O  O30  1  0.567  0.286  0.213  1.0
  O  O31  1  0.755  0.114  0.546  1.0
  O  O32  1  0.746  0.511  0.043  1.0
  O  O33  1  0.912  0.666  0.470  1.0
  F  F34  1  0.209  0.966  0.883  1.0
  F  F35  1  0.036  0.757  0.052  1.0
  F  F36  1  0.220  0.137  0.232  1.0
  F  F37  1  0.456  0.584  0.408  1.0
  F  F38  1  0.574  0.426  0.613  1.0
  F  F39  1  0.780  0.865  0.771  1.0
  F  F40  1  0.963  0.244  0.951  1.0
  F  F41  1  0.791  0.035  0.119  1.0
[/CIF]
.
The crystal structure described by FeCu2H17(OF)8(H2O)2 crystallizes in the triclinic P1 space group. The structure consists of two water molecules inside a FeCu2H17(OF)8 framework. In the FeCu2H17(OF)8 framework, Fe(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(6), one F(7), and one F(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one O(1), one O(2), one O(4), one O(5), and one F(5) atom. In the second Cu site, Cu(2) is bonded in a distorted square pyramidal geometry to one O(10), one O(6), one O(7), one O(9), and one F(4) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one F(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(1) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one O(4) and one F(1) atom. In the sixth H site, H(7) is bonded in a distorted single-bond geometry to one O(5) and one F(1) atom. In the seventh H site, H(9) is bonded in a distorted single-bond geometry to one O(5) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one O(4) and one F(6) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one O(7) and one F(3) atom. In the tenth H site, H(12) is bonded in a linear geometry to one F(4) and one F(5) atom. In the eleventh H site, H(13) is bonded in a distorted single-bond geometry to one O(6) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one O(6) and one F(8) atom. In the thirteenth H site, H(16) is bonded in a distorted single-bond geometry to one O(7) and one F(8) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one O(10) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one O(1) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one O(9) atom. In the seventeenth H site, H(21) is bonded in a distorted linear geometry to one O(9) and one F(2) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cu(1), one H(19), and one H(4) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cu(1), one H(1), and one H(2) atom. In the third O site, O(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one H(10), and one H(6) atom. In the fourth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one H(7), and one H(9) atom. In the fifth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one H(13), and one H(15) atom. In the sixth O site, O(7) is bonded in a distorted trigonal planar geometry to one Cu(2), one H(11), and one H(16) atom. In the seventh O site, O(9) is bonded in a distorted water-like geometry to one Cu(2), one H(20), and one H(21) atom. In the eighth O site, O(10) is bonded in a distorted water-like geometry to one Cu(2), one H(18), and one H(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(1), one H(6), and one H(7) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one H(21) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one H(11) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one Cu(2) and one H(12) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Cu(1) and one H(12) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one H(10) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one H(1) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Fe(1), one H(15), and one H(16) atom. is represented by the CIF file [CIF]
data_FeCu2H21(O5F4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.958
_cell_length_b   7.363
_cell_length_c   8.179
_cell_angle_alpha   106.997
_cell_angle_beta   107.400
_cell_angle_gamma   95.197
_symmetry_Int_Tables_number   1
_cell_volume   374.999
_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
  Fe  Fe0  1  0.000  0.000  0.001  1.0
  Cu  Cu1  1  0.385  0.442  0.767  1.0
  Cu  Cu2  1  0.617  0.558  0.235  1.0
  H  H3  1  0.143  0.382  0.946  1.0
  H  H4  1  0.193  0.607  0.987  1.0
  H  H5  1  0.033  0.749  0.473  1.0
  H  H6  1  0.090  0.307  0.407  1.0
  H  H7  1  0.220  0.918  0.344  1.0
  H  H8  1  0.354  0.810  0.837  1.0
  H  H9  1  0.339  0.124  0.832  1.0
  H  H10  1  0.329  0.776  0.437  1.0
  H  H11  1  0.358  0.076  0.638  1.0
  H  H12  1  0.566  0.777  0.789  1.0
  H  H13  1  0.433  0.223  0.214  1.0
  H  H14  1  0.518  0.505  0.512  1.0
  H  H15  1  0.642  0.923  0.361  1.0
  H  H16  1  0.683  0.223  0.568  1.0
  H  H17  1  0.658  0.875  0.166  1.0
  H  H18  1  0.644  0.189  0.165  1.0
  H  H19  1  0.784  0.073  0.654  1.0
  H  H20  1  0.915  0.695  0.595  1.0
  H  H21  1  0.974  0.249  0.528  1.0
  H  H22  1  0.806  0.393  0.014  1.0
  H  H23  1  0.856  0.618  0.055  1.0
  O  O24  1  0.092  0.338  0.532  1.0
  O  O25  1  0.254  0.488  0.960  1.0
  O  O26  1  0.251  0.882  0.454  1.0
  O  O27  1  0.433  0.714  0.790  1.0
  O  O28  1  0.412  0.178  0.763  1.0
  O  O29  1  0.586  0.820  0.235  1.0
  O  O30  1  0.567  0.286  0.213  1.0
  O  O31  1  0.755  0.114  0.546  1.0
  O  O32  1  0.746  0.511  0.043  1.0
  O  O33  1  0.912  0.666  0.470  1.0
  F  F34  1  0.209  0.966  0.883  1.0
  F  F35  1  0.036  0.757  0.052  1.0
  F  F36  1  0.220  0.137  0.232  1.0
  F  F37  1  0.456  0.584  0.408  1.0
  F  F38  1  0.574  0.426  0.613  1.0
  F  F39  1  0.780  0.865  0.771  1.0
  F  F40  1  0.963  0.244  0.951  1.0
  F  F41  1  0.791  0.035  0.119  1.0
[/CIF]
.