data_7050886
_journal_name_full  'New Journal of Chemistry'
_journal_year       2002
loop_
_publ_author_name
'Vittal, Jagadese J'
'Huang, Wei'
'Lu, Zheng'
_publ_section_title
;
Synthesis, Structural Characterization, Photoluminescence and Thermal
Properties of [(Ph3P)2Cu(mu-SeC{O}R)2Cu(PPh3)]
;
_chemical_formula_sum  'C70 H59 Cu2 O2 P3 Se2'
_chemical_formula_weight  1310.08
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a  10.8966(1)
_cell_length_b  12.9988(2)
_cell_length_c  22.3564(3)
_cell_angle_alpha  90.883(1)
_cell_angle_beta  101.145(1)
_cell_angle_gamma  99.031(1)
_cell_volume  3064.97(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.420
_diffrn_ambient_temperature  293(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 0.33767(5) 0.29749(5) 0.26035(3) 0.03913(16) Uani 1 1 d . . .
Cu2 Cu 0.16326(6) 0.13031(5) 0.23287(3) 0.04625(18) Uani 1 1 d . . .
Se1 Se 0.10070(5) 0.29986(4) 0.23600(2) 0.04425(15) Uani 1 1 d . . .
Se2 Se 0.38672(5) 0.11565(4) 0.25570(2) 0.04713(15) Uani 1 1 d . . .
O1 O 0.0665(4) 0.2310(3) 0.11620(18) 0.0726(12) Uani 1 1 d . . .
O2 O 0.3265(4) 0.0799(3) 0.36936(19) 0.0704(12) Uani 1 1 d . . .
C1 C 0.0441(5) 0.2979(4) 0.1488(2) 0.0482(13) Uani 1 1 d . . .
C2 C -0.0260(4) 0.3812(4) 0.1231(2) 0.0418(12) Uani 1 1 d . . .
C3 C -0.0606(5) 0.3839(5) 0.0600(3) 0.0605(16) Uani 1 1 d . . .
H3 H -0.0387 0.3345 0.0352 0.073 Uiso 1 1 calc R . .
C4 C -0.1271(6) 0.4590(6) 0.0337(3) 0.077(2) Uani 1 1 d . . .
H4 H -0.1490 0.4593 -0.0086 0.093 Uiso 1 1 calc R . .
C5 C -0.1618(6) 0.5332(5) 0.0682(3) 0.0673(18) Uani 1 1 d . . .
C6 C -0.1272(5) 0.5314(4) 0.1298(3) 0.0613(16) Uani 1 1 d . . .
H6 H -0.1479 0.5823 0.1540 0.074 Uiso 1 1 calc R . .
C7 C -0.0619(5) 0.4561(4) 0.1577(2) 0.0515(14) Uani 1 1 d . . .
H7 H -0.0420 0.4559 0.2001 0.062 Uiso 1 1 calc R . .
C8 C -0.2361(7) 0.6151(6) 0.0374(4) 0.105(3) Uani 1 1 d . . .
H8A H -0.2508 0.6037 -0.0061 0.157 Uiso 1 1 calc R . .
H8B H -0.1883 0.6834 0.0488 0.157 Uiso 1 1 calc R . .
H8C H -0.3159 0.6095 0.0503 0.157 Uiso 1 1 calc R . .
C9 C 0.4056(5) 0.0742(4) 0.3392(2) 0.0492(13) Uani 1 1 d . . .
C10 C 0.5242(5) 0.0318(4) 0.3639(2) 0.0528(14) Uani 1 1 d . . .
C11 C 0.6255(5) 0.0370(4) 0.3346(3) 0.0638(16) Uani 1 1 d . . .
H11 H 0.6197 0.0659 0.2965 0.077 Uiso 1 1 calc R . .
C12 C 0.7343(6) 0.0005(5) 0.3601(3) 0.079(2) Uani 1 1 d . . .
H12 H 0.8005 0.0043 0.3390 0.095 Uiso 1 1 calc R . .
C13 C 0.7465(7) -0.0414(5) 0.4165(4) 0.082(2) Uani 1 1 d . . .
C14 C 0.6462(8) -0.0478(5) 0.4461(3) 0.087(2) Uani 1 1 d . . .
H14 H 0.6528 -0.0769 0.4841 0.104 Uiso 1 1 calc R . .
C15 C 0.5359(7) -0.0121(4) 0.4205(3) 0.0693(17) Uani 1 1 d . . .
H15 H 0.4692 -0.0174 0.4413 0.083 Uiso 1 1 calc R . .
C16 C 0.8673(8) -0.0834(6) 0.4439(4) 0.140(4) Uani 1 1 d . . .
H16A H 0.9265 -0.0713 0.4171 0.209 Uiso 1 1 calc R . .
H16B H 0.8471 -0.1569 0.4491 0.209 Uiso 1 1 calc R . .
H16C H 0.9042 -0.0484 0.4829 0.209 Uiso 1 1 calc R . .
P1 P 0.38598(12) 0.37219(10) 0.35721(6) 0.0383(3) Uani 1 1 d . . .
P2 P 0.45708(12) 0.36979(10) 0.19357(6) 0.0397(3) Uani 1 1 d . . .
P3 P 0.03731(13) -0.02169(11) 0.20103(6) 0.0464(3) Uani 1 1 d . . .
C1A C 0.4489(5) 0.5106(4) 0.3562(2) 0.0415(12) Uani 1 1 d . . .
C2A C 0.5627(5) 0.5585(4) 0.3922(2) 0.0582(15) Uani 1 1 d . . .
H2A H 0.6084 0.5210 0.4211 0.070 Uiso 1 1 calc R . .
C3A C 0.6080(6) 0.6628(5) 0.3848(3) 0.0701(18) Uani 1 1 d . . .
H3A H 0.6848 0.6944 0.4086 0.084 Uiso 1 1 calc R . .
C4A C 0.5416(7) 0.7192(5) 0.3434(3) 0.076(2) Uani 1 1 d . . .
H4A H 0.5731 0.7887 0.3386 0.092 Uiso 1 1 calc R . .
C5A C 0.4282(7) 0.6732(5) 0.3089(3) 0.0736(19) Uani 1 1 d . . .
H5A H 0.3816 0.7119 0.2811 0.088 Uiso 1 1 calc R . .
C6A C 0.3821(6) 0.5693(4) 0.3149(3) 0.0584(15) Uani 1 1 d . . .
H6A H 0.3052 0.5387 0.2909 0.070 Uiso 1 1 calc R . .
C1B C 0.2571(4) 0.3700(4) 0.3989(2) 0.0413(12) Uani 1 1 d . . .
C2B C 0.2459(5) 0.4532(4) 0.4353(2) 0.0563(15) Uani 1 1 d . . .
H2B H 0.3023 0.5153 0.4371 0.068 Uiso 1 1 calc R . .
C3B C 0.1518(6) 0.4451(6) 0.4691(3) 0.0741(19) Uani 1 1 d . . .
H3B H 0.1460 0.5013 0.4940 0.089 Uiso 1 1 calc R . .
C4B C 0.0671(6) 0.3550(6) 0.4661(3) 0.0742(19) Uani 1 1 d . . .
H4B H 0.0039 0.3501 0.4890 0.089 Uiso 1 1 calc R . .
C5B C 0.0749(5) 0.2719(5) 0.4294(3) 0.0640(16) Uani 1 1 d . . .
H5B H 0.0163 0.2109 0.4269 0.077 Uiso 1 1 calc R . .
C6B C 0.1710(5) 0.2791(4) 0.3961(2) 0.0507(14) Uani 1 1 d . . .
H6B H 0.1774 0.2223 0.3717 0.061 Uiso 1 1 calc R . .
C1C C 0.5079(4) 0.3224(4) 0.4116(2) 0.0392(12) Uani 1 1 d . . .
C2C C 0.5008(5) 0.3033(4) 0.4714(2) 0.0534(14) Uani 1 1 d . . .
H2C H 0.4299 0.3148 0.4863 0.064 Uiso 1 1 calc R . .
C3C C 0.5995(6) 0.2669(5) 0.5094(3) 0.0644(17) Uani 1 1 d . . .
H3C H 0.5948 0.2549 0.5498 0.077 Uiso 1 1 calc R . .
C4C C 0.7040(6) 0.2486(5) 0.4878(3) 0.0662(17) Uani 1 1 d . . .
H4C H 0.7695 0.2234 0.5134 0.079 Uiso 1 1 calc R . .
C5C C 0.7114(5) 0.2675(5) 0.4288(3) 0.0626(16) Uani 1 1 d . . .
H5C H 0.7826 0.2560 0.4142 0.075 Uiso 1 1 calc R . .
C6C C 0.6135(5) 0.3036(4) 0.3904(2) 0.0532(14) Uani 1 1 d . . .
H6C H 0.6188 0.3153 0.3500 0.064 Uiso 1 1 calc R . .
C1D C 0.4682(5) 0.2923(4) 0.1262(2) 0.0428(12) Uani 1 1 d . . .
C2D C 0.3658(5) 0.2192(4) 0.0994(2) 0.0520(14) Uani 1 1 d . . .
H2D H 0.2945 0.2071 0.1170 0.062 Uiso 1 1 calc R . .
C3D C 0.3682(6) 0.1637(4) 0.0466(3) 0.0628(16) Uani 1 1 d . . .
H3D H 0.2982 0.1151 0.0287 0.075 Uiso 1 1 calc R . .
C4D C 0.4738(6) 0.1798(5) 0.0202(3) 0.0702(18) Uani 1 1 d . . .
H4D H 0.4753 0.1423 -0.0154 0.084 Uiso 1 1 calc R . .
C5D C 0.5753(7) 0.2510(5) 0.0467(3) 0.081(2) Uani 1 1 d . . .
H5D H 0.6470 0.2618 0.0294 0.097 Uiso 1 1 calc R . .
C6D C 0.5734(6) 0.3072(5) 0.0989(3) 0.0664(17) Uani 1 1 d . . .
H6D H 0.6437 0.3560 0.1163 0.080 Uiso 1 1 calc R . .
C1E C 0.4213(5) 0.4914(4) 0.1598(2) 0.0443(12) Uani 1 1 d . . .
C2E C 0.5037(6) 0.5553(5) 0.1317(3) 0.082(2) Uani 1 1 d . . .
H2E H 0.5826 0.5378 0.1303 0.098 Uiso 1 1 calc R . .
C3E C 0.4706(8) 0.6450(6) 0.1057(4) 0.108(3) Uani 1 1 d . . .
H3E H 0.5266 0.6874 0.0864 0.129 Uiso 1 1 calc R . .
C4E C 0.3554(8) 0.6713(5) 0.1084(3) 0.091(2) Uani 1 1 d . . .
H4E H 0.3338 0.7327 0.0917 0.110 Uiso 1 1 calc R . .
C5E C 0.2721(7) 0.6089(5) 0.1350(3) 0.0737(19) Uani 1 1 d . . .
H5E H 0.1932 0.6268 0.1362 0.088 Uiso 1 1 calc R . .
C6E C 0.3049(5) 0.5180(4) 0.1607(2) 0.0537(14) Uani 1 1 d . . .
H6E H 0.2472 0.4747 0.1786 0.064 Uiso 1 1 calc R . .
C1F C 0.6214(5) 0.4001(4) 0.2345(2) 0.0446(13) Uani 1 1 d . . .
C2F C 0.6920(5) 0.3192(5) 0.2450(3) 0.0617(16) Uani 1 1 d . . .
H2F H 0.6587 0.2535 0.2265 0.074 Uiso 1 1 calc R . .
C3F C 0.8110(6) 0.3354(7) 0.2825(3) 0.079(2) Uani 1 1 d . . .
H3F H 0.8572 0.2809 0.2894 0.095 Uiso 1 1 calc R . .
C4F C 0.8600(6) 0.4322(8) 0.3093(3) 0.090(3) Uani 1 1 d . . .
H4F H 0.9399 0.4432 0.3346 0.108 Uiso 1 1 calc R . .
C5F C 0.7940(6) 0.5122(7) 0.2997(3) 0.085(2) Uani 1 1 d . . .
H5F H 0.8290 0.5777 0.3180 0.102 Uiso 1 1 calc R . .
C6F C 0.6731(5) 0.4971(5) 0.2623(3) 0.0631(16) Uani 1 1 d . . .
H6F H 0.6277 0.5523 0.2561 0.076 Uiso 1 1 calc R . .
C1G C 0.0717(5) -0.1270(4) 0.2510(3) 0.0523(14) Uani 1 1 d . . .
C2G C 0.0998(6) -0.1032(5) 0.3126(3) 0.080(2) Uani 1 1 d . . .
H2G H 0.1046 -0.0350 0.3270 0.096 Uiso 1 1 calc R . .
C3G C 0.1211(8) -0.1808(7) 0.3534(3) 0.109(3) Uani 1 1 d . . .
H3G H 0.1397 -0.1643 0.3951 0.131 Uiso 1 1 calc R . .
C4G C 0.1150(7) -0.2815(7) 0.3328(4) 0.096(3) Uani 1 1 d . . .
H4G H 0.1290 -0.3334 0.3603 0.116 Uiso 1 1 calc R . .
C5G C 0.0882(7) -0.3050(5) 0.2717(4) 0.090(2) Uani 1 1 d . . .
H5G H 0.0845 -0.3732 0.2574 0.108 Uiso 1 1 calc R . .
C6G C 0.0668(6) -0.2288(5) 0.2312(3) 0.0700(18) Uani 1 1 d . . .
H6G H 0.0486 -0.2460 0.1895 0.084 Uiso 1 1 calc R . .
C1H C 0.0649(5) -0.0659(4) 0.1277(2) 0.0455(13) Uani 1 1 d . . .
C2H C 0.1893(5) -0.0604(4) 0.1208(3) 0.0600(15) Uani 1 1 d . . .
H2H H 0.2550 -0.0374 0.1537 0.072 Uiso 1 1 calc R . .
C3H C 0.2174(6) -0.0888(4) 0.0657(3) 0.0637(16) Uani 1 1 d . . .
H3H H 0.3014 -0.0850 0.0617 0.076 Uiso 1 1 calc R . .
C4H C 0.1215(7) -0.1223(5) 0.0170(3) 0.0697(18) Uani 1 1 d . . .
H4H H 0.1399 -0.1410 -0.0202 0.084 Uiso 1 1 calc R . .
C5H C 0.0000(7) -0.1282(5) 0.0234(3) 0.081(2) Uani 1 1 d . . .
H5H H -0.0647 -0.1512 -0.0099 0.097 Uiso 1 1 calc R . .
C6H C -0.0314(6) -0.1005(5) 0.0785(3) 0.0692(18) Uani 1 1 d . . .
H6H H -0.1158 -0.1055 0.0820 0.083 Uiso 1 1 calc R . .
C1I C -0.1344(5) -0.0334(4) 0.1898(2) 0.0535(14) Uani 1 1 d . . .
C2I C -0.2121(6) -0.1196(6) 0.2042(3) 0.084(2) Uani 1 1 d . . .
H2I H -0.1762 -0.1758 0.2208 0.101 Uiso 1 1 calc R . .
C3I C -0.3427(7) -0.1246(7) 0.1946(4) 0.104(3) Uani 1 1 d . . .
H3I H -0.3934 -0.1832 0.2052 0.125 Uiso 1 1 calc R . .
C4I C -0.3965(7) -0.0430(8) 0.1693(4) 0.100(3) Uani 1 1 d . . .
H4I H -0.4840 -0.0463 0.1621 0.120 Uiso 1 1 calc R . .
C5I C -0.3226(8) 0.0415(7) 0.1551(4) 0.104(3) Uani 1 1 d . . .
H5I H -0.3598 0.0968 0.1381 0.124 Uiso 1 1 calc R . .
C6I C -0.1911(6) 0.0488(5) 0.1650(3) 0.081(2) Uani 1 1 d . . .
H6I H -0.1416 0.1086 0.1551 0.097 Uiso 1 1 calc R . .
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 0.0407(4) 0.0444(4) 0.0315(3) -0.0008(3) 0.0057(3) 0.0063(3)
Cu2 0.0482(4) 0.0465(4) 0.0412(4) -0.0027(3) 0.0019(3) 0.0081(3)
Se1 0.0408(3) 0.0541(3) 0.0381(3) -0.0014(2) 0.0030(2) 0.0149(3)
Se2 0.0503(3) 0.0486(3) 0.0431(3) 0.0002(3) 0.0034(3) 0.0174(3)
O1 0.089(3) 0.084(3) 0.049(2) -0.016(2) -0.001(2) 0.045(2)
O2 0.074(3) 0.081(3) 0.066(3) 0.008(2) 0.029(2) 0.022(2)
C1 0.045(3) 0.053(3) 0.042(3) -0.005(3) 0.000(2) 0.008(3)
C2 0.037(3) 0.047(3) 0.038(3) 0.004(2) 0.001(2) 0.003(2)
C3 0.066(4) 0.067(4) 0.045(3) -0.003(3) 0.000(3) 0.015(3)
C4 0.079(5) 0.096(5) 0.049(4) 0.018(4) -0.005(3) 0.012(4)
C5 0.056(4) 0.071(4) 0.074(5) 0.030(4) 0.006(3) 0.013(3)
C6 0.055(4) 0.056(4) 0.077(5) 0.011(3) 0.017(3) 0.017(3)
C7 0.054(3) 0.053(3) 0.046(3) 0.008(3) 0.004(3) 0.011(3)
C8 0.103(6) 0.105(6) 0.115(7) 0.057(5) 0.020(5) 0.040(5)
C9 0.059(4) 0.039(3) 0.049(3) 0.001(3) 0.012(3) 0.005(3)
C10 0.062(4) 0.047(3) 0.047(3) 0.002(3) 0.002(3) 0.013(3)
C11 0.062(4) 0.066(4) 0.062(4) 0.009(3) 0.001(3) 0.022(3)
C12 0.064(4) 0.076(5) 0.094(6) 0.005(4) -0.006(4) 0.024(4)
C13 0.076(5) 0.062(4) 0.087(6) -0.009(4) -0.037(4) 0.016(4)
C14 0.117(7) 0.064(4) 0.064(5) 0.017(4) -0.019(5) 0.014(5)
C15 0.093(5) 0.059(4) 0.054(4) 0.006(3) 0.009(4) 0.015(4)
C16 0.110(7) 0.112(7) 0.169(9) 0.015(6) -0.059(6) 0.040(5)
P1 0.0368(7) 0.0458(8) 0.0311(7) -0.0027(6) 0.0043(6) 0.0065(6)
P2 0.0417(7) 0.0438(8) 0.0344(7) 0.0055(6) 0.0085(6) 0.0079(6)
P3 0.0464(8) 0.0466(8) 0.0436(8) -0.0022(7) 0.0033(6) 0.0068(7)
C1A 0.048(3) 0.045(3) 0.032(3) -0.003(2) 0.008(2) 0.007(2)
C2A 0.066(4) 0.061(4) 0.046(3) -0.004(3) 0.011(3) 0.003(3)
C3A 0.076(4) 0.063(4) 0.064(4) -0.016(4) 0.021(4) -0.016(4)
C4A 0.106(6) 0.054(4) 0.069(5) -0.006(4) 0.033(4) -0.005(4)
C5A 0.100(5) 0.052(4) 0.070(5) 0.012(3) 0.014(4) 0.019(4)
C6A 0.066(4) 0.051(4) 0.054(4) -0.001(3) 0.004(3) 0.006(3)
C1B 0.036(3) 0.054(3) 0.033(3) -0.004(2) 0.001(2) 0.015(2)
C2B 0.050(3) 0.063(4) 0.056(4) -0.012(3) 0.014(3) 0.010(3)
C3B 0.062(4) 0.096(5) 0.069(4) -0.016(4) 0.020(4) 0.023(4)
C4B 0.053(4) 0.112(6) 0.068(4) 0.010(4) 0.032(3) 0.021(4)
C5B 0.050(4) 0.073(4) 0.070(4) 0.014(4) 0.015(3) 0.010(3)
C6B 0.044(3) 0.060(4) 0.049(3) 0.003(3) 0.007(3) 0.012(3)
C1C 0.041(3) 0.039(3) 0.033(3) -0.002(2) 0.002(2) 0.002(2)
C2C 0.050(3) 0.075(4) 0.037(3) 0.007(3) 0.011(3) 0.011(3)
C3C 0.064(4) 0.088(5) 0.038(3) 0.012(3) 0.003(3) 0.013(3)
C4C 0.059(4) 0.078(4) 0.056(4) 0.012(3) -0.010(3) 0.017(3)
C5C 0.048(3) 0.085(4) 0.056(4) 0.000(3) 0.006(3) 0.020(3)
C6C 0.050(3) 0.073(4) 0.038(3) 0.005(3) 0.009(3) 0.015(3)
C1D 0.056(3) 0.039(3) 0.035(3) 0.005(2) 0.012(2) 0.008(3)
C2D 0.054(3) 0.060(4) 0.042(3) 0.002(3) 0.010(3) 0.010(3)
C3D 0.078(4) 0.052(4) 0.052(4) 0.001(3) 0.000(3) 0.003(3)
C4D 0.090(5) 0.075(5) 0.046(4) -0.010(3) 0.022(4) 0.009(4)
C5D 0.086(5) 0.092(5) 0.067(5) -0.010(4) 0.042(4) -0.005(4)
C6D 0.077(4) 0.071(4) 0.052(4) -0.005(3) 0.029(3) -0.007(3)
C1E 0.050(3) 0.042(3) 0.040(3) 0.005(2) 0.005(2) 0.006(2)
C2E 0.066(4) 0.073(4) 0.116(6) 0.046(4) 0.035(4) 0.020(4)
C3E 0.112(7) 0.083(5) 0.143(8) 0.074(5) 0.053(6) 0.023(5)
C4E 0.128(7) 0.064(5) 0.095(6) 0.038(4) 0.025(5) 0.043(5)
C5E 0.081(5) 0.080(5) 0.068(4) 0.012(4) 0.014(4) 0.035(4)
C6E 0.056(4) 0.056(3) 0.051(3) 0.014(3) 0.011(3) 0.014(3)
C1F 0.038(3) 0.064(4) 0.035(3) 0.009(3) 0.015(2) 0.010(3)
C2F 0.051(4) 0.084(4) 0.059(4) 0.019(3) 0.024(3) 0.020(3)
C3F 0.045(4) 0.135(7) 0.070(5) 0.035(5) 0.027(3) 0.035(4)
C4F 0.046(4) 0.163(8) 0.058(5) 0.010(5) 0.008(3) 0.009(5)
C5F 0.058(4) 0.128(7) 0.062(4) -0.019(4) 0.016(4) -0.009(4)
C6F 0.051(4) 0.079(4) 0.056(4) -0.009(3) 0.009(3) 0.005(3)
C1G 0.045(3) 0.053(3) 0.053(4) 0.004(3) 0.000(3) 0.000(3)
C2G 0.103(5) 0.074(5) 0.056(4) 0.006(4) -0.004(4) 0.016(4)
C3G 0.153(8) 0.115(7) 0.053(5) 0.023(5) -0.005(5) 0.032(6)
C4G 0.106(6) 0.092(6) 0.091(6) 0.046(5) 0.012(5) 0.020(5)
C5G 0.104(6) 0.061(4) 0.100(6) 0.011(4) 0.005(5) 0.017(4)
C6G 0.089(5) 0.057(4) 0.058(4) 0.006(3) 0.002(3) 0.010(3)
C1H 0.055(3) 0.040(3) 0.040(3) -0.007(2) 0.006(3) 0.008(3)
C2H 0.059(4) 0.061(4) 0.057(4) -0.013(3) 0.007(3) 0.008(3)
C3H 0.062(4) 0.054(4) 0.078(5) -0.002(3) 0.020(4) 0.010(3)
C4H 0.089(5) 0.069(4) 0.055(4) -0.004(3) 0.016(4) 0.023(4)
C5H 0.084(5) 0.106(6) 0.047(4) -0.020(4) -0.006(3) 0.022(4)
C6H 0.056(4) 0.090(5) 0.057(4) -0.012(4) 0.004(3) 0.009(3)
C1I 0.051(3) 0.061(4) 0.045(3) -0.010(3) 0.005(3) 0.006(3)
C2I 0.057(4) 0.099(5) 0.090(5) 0.015(4) 0.010(4) 0.000(4)
C3I 0.063(5) 0.139(8) 0.106(7) 0.019(6) 0.024(5) -0.005(5)
C4I 0.052(5) 0.143(8) 0.097(6) -0.043(6) 0.000(4) 0.015(5)
C5I 0.075(6) 0.102(6) 0.123(7) -0.025(6) -0.024(5) 0.039(5)
C6I 0.063(4) 0.077(5) 0.093(5) -0.004(4) -0.012(4) 0.018(4)
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 P2 2.2837(14) . ?
Cu1 P1 2.2898(14) . ?
Cu1 Se2 2.5088(8) . ?
Cu1 Se1 2.5390(8) . ?
Cu1 Cu2 2.6311(8) . ?
Cu2 P3 2.2410(15) . ?
Cu2 Se1 2.4108(8) . ?
Cu2 Se2 2.4277(8) . ?
Se1 C1 1.925(5) . ?
Se2 C9 1.932(5) . ?
O1 C1 1.211(6) . ?
O2 C9 1.203(6) . ?
C1 C2 1.481(7) . ?
C2 C7 1.383(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.378(8) . ?
C4 C5 1.368(9) . ?
C5 C6 1.357(8) . ?
C5 C8 1.530(8) . ?
C6 C7 1.386(7) . ?
C9 C10 1.496(7) . ?
C10 C11 1.382(8) . ?
C10 C15 1.389(7) . ?
C11 C12 1.371(8) . ?
C12 C13 1.373(9) . ?
C13 C14 1.375(10) . ?
C13 C16 1.526(9) . ?
C14 C15 1.380(9) . ?
P1 C1A 1.824(5) . ?
P1 C1C 1.825(5) . ?
P1 C1B 1.827(5) . ?
P2 C1F 1.826(5) . ?
P2 C1E 1.827(5) . ?
P2 C1D 1.833(5) . ?
P3 C1G 1.820(5) . ?
P3 C1I 1.821(6) . ?
P3 C1H 1.823(5) . ?
C1A C6A 1.379(7) . ?
C1A C2A 1.388(7) . ?
C2A C3A 1.393(8) . ?
C3A C4A 1.359(9) . ?
C4A C5A 1.366(8) . ?
C5A C6A 1.382(7) . ?
C1B C2B 1.379(7) . ?
C1B C6B 1.381(7) . ?
C2B C3B 1.378(8) . ?
C3B C4B 1.364(8) . ?
C4B C5B 1.369(8) . ?
C5B C6B 1.391(7) . ?
C1C C2C 1.378(7) . ?
C1C C6C 1.379(7) . ?
C2C C3C 1.385(7) . ?
C3C C4C 1.371(8) . ?
C4C C5C 1.362(8) . ?
C5C C6C 1.382(7) . ?
C1D C2D 1.378(7) . ?
C1D C6D 1.388(7) . ?
C2D C3D 1.380(7) . ?
C3D C4D 1.381(8) . ?
C4D C5D 1.356(8) . ?
C5D C6D 1.372(8) . ?
C1E C6E 1.370(7) . ?
C1E C2E 1.374(7) . ?
C2E C3E 1.378(8) . ?
C3E C4E 1.364(10) . ?
C4E C5E 1.353(9) . ?
C5E C6E 1.388(7) . ?
C1F C6F 1.382(7) . ?
C1F C2F 1.394(7) . ?
C2F C3F 1.385(8) . ?
C3F C4F 1.368(10) . ?
C4F C5F 1.352(10) . ?
C5F C6F 1.400(8) . ?
C1G C2G 1.370(8) . ?
C1G C6G 1.379(8) . ?
C2G C3G 1.386(9) . ?
C3G C4G 1.369(10) . ?
C4G C5G 1.359(10) . ?
C5G C6G 1.369(8) . ?
C1H C6H 1.379(7) . ?
C1H C2H 1.385(7) . ?
C2H C3H 1.385(8) . ?
C3H C4H 1.366(8) . ?
C4H C5H 1.349(8) . ?
C5H C6H 1.398(8) . ?
C1I C2I 1.377(8) . ?
C1I C6I 1.387(8) . ?
C2I C3I 1.389(9) . ?
C3I C4I 1.369(11) . ?
C4I C5I 1.337(10) . ?
C5I C6I 1.395(9) . ?