data_4300853
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_moiety  'C20 H42 Cu2 N4'
_chemical_formula_sum  'C20 H42 Cu2 N4'
_chemical_formula_weight  465.66
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number  15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.884(2)
_cell_length_b  10.950(2)
_cell_length_c  12.9230(19)
_cell_angle_alpha  90.00
_cell_angle_beta  115.842(4)
_cell_angle_gamma  90.00
_cell_volume  2405.1(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.286
_diffrn_ambient_temperature  193(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.51544(3) 0.2500 0.05214(13) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.73490(3) 0.2500 0.04819(12) Uani 1 2 d S . .
N1 N 0.59924(10) 0.52068(16) 0.24938(18) 0.0582(5) Uani 1 1 d . . .
N2 N 0.59995(10) 0.73002(15) 0.25232(17) 0.0544(4) Uani 1 1 d . . .
C1 C 0.63414(11) 0.6256(2) 0.2484(2) 0.0566(5) Uani 1 1 d . A .
C2 C 0.71275(14) 0.6262(2) 0.2416(3) 0.1004(10) Uani 1 1 d . . .
H2BA H 0.7296 0.7107 0.2409 0.151 Uiso 1 1 calc R A .
H2BB H 0.7069 0.5848 0.1711 0.151 Uiso 1 1 calc R . .
H2BC H 0.7522 0.5834 0.3085 0.151 Uiso 1 1 calc R . .
C3 C 0.6432(10) 0.8438(14) 0.2772(10) 0.066(3) Uani 0.50 1 d P A 1
H3A H 0.6968 0.8294 0.2818 0.079 Uiso 0.50 1 calc PR A 1
C4 C 0.5931(5) 0.9226(8) 0.1676(11) 0.095(5) Uani 0.50 1 d P A 1
H4A H 0.5390 0.9317 0.1606 0.115 Uiso 0.50 1 calc PR A 1
H4B H 0.6165 1.0051 0.1769 0.115 Uiso 0.50 1 calc PR A 1
C5 C 0.5894(8) 0.8675(12) 0.0627(10) 0.103(3) Uani 0.50 1 d P A 1
H5A H 0.5592 0.9206 -0.0029 0.154 Uiso 0.50 1 calc PR A 1
H5B H 0.5637 0.7876 0.0510 0.154 Uiso 0.50 1 calc PR A 1
H5C H 0.6428 0.8574 0.0696 0.154 Uiso 0.50 1 calc PR A 1
C6 C 0.6503(8) 0.9154(12) 0.3829(10) 0.118(7) Uani 0.50 1 d P A 1
H6A H 0.6797 0.8669 0.4523 0.177 Uiso 0.50 1 calc PR A 1
H6B H 0.5976 0.9329 0.3764 0.177 Uiso 0.50 1 calc PR A 1
H6C H 0.6781 0.9923 0.3878 0.177 Uiso 0.50 1 calc PR A 1
C7 C 0.6414(3) 0.3994(5) 0.2711(4) 0.0366(13) Uani 0.50 1 d P B 1
H7A H 0.6952 0.4129 0.2764 0.044 Uiso 0.50 1 calc PR B 1
C8 C 0.5910(3) 0.3281(5) 0.1574(5) 0.0466(11) Uani 0.50 1 d P B 1
H8A H 0.6118 0.2439 0.1646 0.056 Uiso 0.50 1 calc PR B 1
H8B H 0.5362 0.3225 0.1477 0.056 Uiso 0.50 1 calc PR B 1
C9 C 0.5908(12) 0.3871(19) 0.0501(15) 0.085(3) Uani 0.50 1 d P B 1
H9A H 0.5584 0.3381 -0.0177 0.127 Uiso 0.50 1 calc PR B 1
H9B H 0.6447 0.3911 0.0579 0.127 Uiso 0.50 1 calc PR B 1
H9C H 0.5690 0.4698 0.0411 0.127 Uiso 0.50 1 calc PR B 1
C10 C 0.6486(7) 0.3325(10) 0.3732(11) 0.0626(19) Uani 0.50 1 d P B 1
H10A H 0.6806 0.3800 0.4422 0.094 Uiso 0.50 1 calc PR B 1
H10B H 0.6738 0.2535 0.3764 0.094 Uiso 0.50 1 calc PR B 1
H10C H 0.5962 0.3193 0.3694 0.094 Uiso 0.50 1 calc PR B 1
C3B C 0.6295(9) 0.8524(14) 0.2277(11) 0.066(3) Uani 0.50 1 d P A 2
H3BA H 0.6853 0.8418 0.2403 0.080 Uiso 0.50 1 calc PR A 2
C4B C 0.6281(5) 0.9380(7) 0.3126(10) 0.097(5) Uani 0.50 1 d P A 2
H4BA H 0.5733 0.9476 0.3026 0.116 Uiso 0.50 1 calc PR A 2
H4BB H 0.6469 1.0187 0.3007 0.116 Uiso 0.50 1 calc PR A 2
C5B C 0.6830(6) 0.8911(13) 0.4419(8) 0.104(3) Uani 0.50 1 d P A 2
H5BA H 0.6788 0.9481 0.4974 0.157 Uiso 0.50 1 calc PR A 2
H5BB H 0.7379 0.8870 0.4537 0.157 Uiso 0.50 1 calc PR A 2
H5BC H 0.6657 0.8098 0.4529 0.157 Uiso 0.50 1 calc PR A 2
C6B C 0.5827(10) 0.9122(16) 0.1088(11) 0.127(7) Uani 0.50 1 d P A 2
H6BA H 0.6100 0.9860 0.1030 0.191 Uiso 0.50 1 calc PR A 2
H6BB H 0.5299 0.9339 0.0997 0.191 Uiso 0.50 1 calc PR A 2
H6BC H 0.5783 0.8546 0.0483 0.191 Uiso 0.50 1 calc PR A 2
C7B C 0.6245(4) 0.4037(6) 0.2100(7) 0.0619(19) Uani 0.50 1 d P B 2
H7BA H 0.6823 0.4105 0.2336 0.074 Uiso 0.50 1 calc PR B 2
C8B C 0.6141(5) 0.3093(6) 0.2723(12) 0.131(4) Uani 0.50 1 d P B 2
H8B1 H 0.6316 0.2323 0.2503 0.158 Uiso 0.50 1 calc PR B 2
H8B2 H 0.5573 0.3012 0.2516 0.158 Uiso 0.50 1 calc PR B 2
C9B C 0.6588(11) 0.3258(17) 0.4020(15) 0.144(7) Uani 0.50 1 d P B 2
H9BA H 0.6474 0.2571 0.4409 0.217 Uiso 0.50 1 calc PR B 2
H9BB H 0.6424 0.4022 0.4245 0.217 Uiso 0.50 1 calc PR B 2
H9BC H 0.7155 0.3288 0.4239 0.217 Uiso 0.50 1 calc PR B 2
C10B C 0.5840(12) 0.3698(16) 0.0768(15) 0.113(8) Uani 0.50 1 d P B 2
H10D H 0.6056 0.2925 0.0650 0.169 Uiso 0.50 1 calc PR B 2
H10E H 0.5945 0.4346 0.0330 0.169 Uiso 0.50 1 calc PR B 2
H10F H 0.5271 0.3616 0.0504 0.169 Uiso 0.50 1 calc PR B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.03776(18) 0.02728(17) 0.1040(3) 0.000 0.04264(19) 0.000
Cu2 0.04033(18) 0.02753(17) 0.0907(3) 0.000 0.04157(18) 0.000
N1 0.0424(9) 0.0317(8) 0.1148(14) -0.0050(9) 0.0475(10) 0.0014(7)
N2 0.0441(9) 0.0317(8) 0.1033(13) -0.0060(9) 0.0469(9) -0.0067(7)
C1 0.0416(9) 0.0418(10) 0.1015(15) -0.0067(13) 0.0452(10) -0.0037(10)
C2 0.0650(14) 0.0552(13) 0.220(3) -0.020(2) 0.0982(19) -0.0090(14)
C3 0.059(6) 0.039(4) 0.120(10) -0.007(6) 0.059(7) -0.016(4)
C4 0.068(5) 0.042(4) 0.198(15) 0.035(7) 0.078(7) -0.001(4)
C5 0.126(6) 0.078(7) 0.106(8) 0.021(5) 0.052(6) -0.009(6)
C6 0.131(11) 0.114(13) 0.130(14) -0.075(11) 0.076(10) -0.071(10)
C7 0.030(2) 0.034(3) 0.042(3) 0.002(2) 0.012(2) 0.0087(16)
C8 0.049(3) 0.039(2) 0.051(3) -0.014(3) 0.022(2) 0.004(2)
C9 0.090(6) 0.107(7) 0.057(4) -0.002(5) 0.032(4) 0.014(5)
C10 0.070(4) 0.058(4) 0.060(5) 0.020(3) 0.029(3) 0.031(3)
C3B 0.052(5) 0.041(4) 0.120(10) 0.022(7) 0.051(7) -0.001(3)
C4B 0.084(6) 0.035(3) 0.216(15) -0.036(6) 0.106(9) -0.024(3)
C5B 0.105(7) 0.116(7) 0.085(7) -0.032(6) 0.035(5) -0.025(6)
C6B 0.154(10) 0.122(14) 0.109(13) 0.039(8) 0.061(8) 0.000(9)
C7B 0.044(4) 0.044(4) 0.106(6) 0.002(5) 0.041(4) 0.016(3)
C8B 0.094(6) 0.041(4) 0.306(15) 0.012(7) 0.131(8) 0.019(4)
C9B 0.146(11) 0.161(12) 0.125(13) 0.076(8) 0.058(9) 0.055(9)
C10B 0.120(8) 0.099(12) 0.110(14) -0.046(10) 0.042(9) 0.032(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.8785(17) . ?
Cu1 N1 1.8785(17) 2_655 ?
Cu1 Cu2 2.4031(6) . ?
Cu2 N2 1.8755(17) 2_655 ?
Cu2 N2 1.8755(17) . ?
N1 C1 1.327(3) . ?
N1 C7 1.510(6) . ?
N1 C7B 1.529(6) . ?
N2 C1 1.325(3) . ?
N2 C3 1.447(14) . ?
N2 C3B 1.537(14) . ?
C1 C2 1.525(2) . ?
C2 H2BA 0.9800 . ?
C2 H2BB 0.9800 . ?
C2 H2BC 0.9800 . ?
C3 C6 1.530(19) . ?
C3 C4 1.575(15) . ?
C3 H3A 1.0000 . ?
C4 C5 1.457(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C10 1.462(14) . ?
C7 C8 1.567(7) . ?
C7 H7A 1.0000 . ?
C8 C9 1.528(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3B C4B 1.45(2) . ?
C3B C6B 1.545(19) . ?
C3B H3BA 1.0000 . ?
C4B C5B 1.619(16) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B C8B 1.375(10) . ?
C7B C10B 1.593(18) . ?
C7B H7BA 1.0000 . ?
C8B C9B 1.52(2) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?