# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1631 data_cuoactpt _audit_creation_method SHELXL-97 _chemical_name_systematic ; tri(bicopper tetraacetate) bis(1,3,5-tri(4-pyridyl)-2,4,6-triazine) bismethanol solvate ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H68 Cu6 N12 O26' _chemical_formula_weight 1778.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.976(1) _cell_length_b 30.996(5) _cell_length_c 15.559(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.47(1) _cell_angle_gamma 90.00 _cell_volume 3724.5(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 6.42 _cell_measurement_theta_max 20.04 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1812 _exptl_absorpt_coefficient_mu 2.600 _exptl_absorpt_correction_type Face-indexed _exptl_absorpt_correction_T_min 0.7171 _exptl_absorpt_correction_T_max 0.9294 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf-Nonius CAD-4MachS' _diffrn_measurement_method 'omega:2-theta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8827 _diffrn_reflns_av_R_equivalents 0.0618 _diffrn_reflns_av_sigmaI/netI 0.1269 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 74.88 _reflns_number_total 7634 _reflns_number_gt 4340 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+2.2725P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7634 _refine_ls_number_parameters 482 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1436 _refine_ls_R_factor_gt 0.0739 _refine_ls_wR_factor_ref 0.1952 _refine_ls_wR_factor_gt 0.1607 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.23833(13) 0.17487(3) 0.27449(7) 0.0210(2) Uani 1 d . . . Cu2 Cu 0.07361(13) 0.24765(3) 0.22945(7) 0.0225(3) Uani 1 d . . . Cu3 Cu 1.39649(13) -0.00668(3) 0.92202(7) 0.0201(2) Uani 1 d . . . O11 O 0.3884(7) 0.21169(15) 0.3646(4) 0.0306(13) Uani 1 d . . . O12 O 0.2480(7) 0.27385(15) 0.3268(3) 0.0296(13) Uani 1 d . . . C11 C 0.3729(10) 0.2523(2) 0.3704(5) 0.0257(16) Uani 1 d . . . C12 C 0.5221(12) 0.2759(3) 0.4306(6) 0.045(2) Uani 1 d . . . H121 H 0.6100 0.2551 0.4603 0.126(13) Uiso 1 calc R . . H122 H 0.4803 0.2921 0.4752 0.126(13) Uiso 1 calc R . . H123 H 0.5730 0.2959 0.3954 0.126(13) Uiso 1 calc R . . O13 O 0.0760(6) 0.16818(15) 0.3490(4) 0.0278(12) Uani 1 d . . . O14 O -0.0674(7) 0.23008(17) 0.3099(4) 0.0391(14) Uani 1 d . . . C13 C -0.0442(10) 0.1944(2) 0.3496(5) 0.0301(17) Uani 1 d . . . C14 C -0.1742(12) 0.1807(3) 0.4004(6) 0.043(2) Uani 1 d . . . H141 H -0.1410 0.1526 0.4280 0.126(13) Uiso 1 calc R . . H142 H -0.2894 0.1787 0.3596 0.126(13) Uiso 1 calc R . . H143 H -0.1764 0.2021 0.4466 0.126(13) Uiso 1 calc R . . O15 O 0.0632(7) 0.14878(16) 0.1762(3) 0.0309(13) Uani 1 d . . . O16 O -0.0734(7) 0.21173(16) 0.1364(4) 0.0312(13) Uani 1 d . . . C15 C -0.0563(10) 0.1709(2) 0.1302(5) 0.0316(18) Uani 1 d . . . C16 C -0.1944(11) 0.1480(3) 0.0610(6) 0.045(2) Uani 1 d . . . H161 H -0.2797 0.1691 0.0298 0.126(13) Uiso 1 calc R . . H162 H -0.2519 0.1265 0.0899 0.126(13) Uiso 1 calc R . . H163 H -0.1411 0.1337 0.0184 0.126(13) Uiso 1 calc R . . O17 O 0.3771(7) 0.19204(17) 0.1921(4) 0.0353(13) Uani 1 d . . . O18 O 0.2414(7) 0.25482(15) 0.1552(4) 0.0286(12) Uani 1 d . . . C17 C 0.3607(10) 0.2276(2) 0.1519(5) 0.0261(16) Uani 1 d . . . C18 C 0.4891(13) 0.2382(3) 0.1002(7) 0.052(3) Uani 1 d . . . H181 H 0.4623 0.2665 0.0722 0.126(13) Uiso 1 calc R . . H182 H 0.4840 0.2163 0.0542 0.126(13) Uiso 1 calc R . . H183 H 0.6057 0.2387 0.1400 0.126(13) Uiso 1 calc R . . O21 O 1.3169(7) 0.05236(16) 0.9378(4) 0.0332(13) Uani 1 d . . . O22 O 1.5090(7) -0.06340(17) 0.9275(3) 0.0314(13) Uani 1 d . . . C21 C 1.3773(9) 0.0746(2) 1.0059(5) 0.0274(16) Uani 1 d . . . C22 C 1.2981(12) 0.1190(3) 1.0074(6) 0.048(3) Uani 1 d . . . H221 H 1.2109 0.1240 0.9515 0.126(13) Uiso 1 calc R . . H222 H 1.3889 0.1410 1.0146 0.126(13) Uiso 1 calc R . . H223 H 1.2432 0.1209 1.0571 0.126(13) Uiso 1 calc R . . O23 O 1.2387(7) -0.02950(19) 0.9910(3) 0.0327(13) Uani 1 d . . . O24 O 1.5835(7) 0.01825(18) 0.8753(3) 0.0305(12) Uani 1 d . . . C23 C 1.2768(10) -0.0305(2) 1.0731(6) 0.0294(17) Uani 1 d . . . C24 C 1.1397(12) -0.0473(3) 1.1162(6) 0.049(2) Uani 1 d . . . H241 H 1.1838 -0.0466 1.1809 0.126(13) Uiso 1 calc R . . H242 H 1.1105 -0.0771 1.0969 0.126(13) Uiso 1 calc R . . H243 H 1.0360 -0.0292 1.0986 0.126(13) Uiso 1 calc R . . C31 C 0.6472(8) 0.00281(19) 0.4336(4) 0.0153(13) Uani 1 d . . . N32 N 0.7619(7) 0.00747(17) 0.5108(3) 0.0168(11) Uani 1 d . . . C33 C 0.8446(8) -0.02829(19) 0.5459(4) 0.0150(13) Uani 1 d . . . N34 N 0.8178(7) -0.06758(17) 0.5082(4) 0.0177(12) Uani 1 d . . . C35 C 0.6978(8) -0.0686(2) 0.4311(4) 0.0168(13) Uani 1 d . . . N36 N 0.6060(7) -0.03451(16) 0.3905(4) 0.0172(12) Uani 1 d . . . N41 N 0.3808(7) 0.11620(17) 0.3220(4) 0.0190(12) Uani 1 d . . . C42 C 0.4870(8) 0.1169(2) 0.4024(4) 0.0175(13) Uani 1 d . . . H42 H 0.5021 0.1431 0.4348 0.026(6) Uiso 1 calc R . . C43 C 0.5768(9) 0.0807(2) 0.4411(5) 0.0209(14) Uani 1 d . . . H43 H 0.6521 0.0822 0.4989 0.026(6) Uiso 1 calc R . . C44 C 0.5548(8) 0.0419(2) 0.3935(4) 0.0175(13) Uani 1 d . . . C45 C 0.4436(9) 0.0417(2) 0.3094(5) 0.0211(15) Uani 1 d . . . H45 H 0.4259 0.0159 0.2753 0.026(6) Uiso 1 calc R . . C46 C 0.3591(9) 0.07879(19) 0.2755(4) 0.0183(14) Uani 1 d . . . H46 H 0.2831 0.0783 0.2178 0.026(6) Uiso 1 calc R . . N51 N 1.2173(7) -0.01574(18) 0.7942(4) 0.0192(12) Uani 1 d . . . C52 C 1.1672(9) -0.0546(2) 0.7592(5) 0.0242(15) Uani 1 d . . . H52 H 1.2167 -0.0794 0.7918 0.026(6) Uiso 1 calc R . . C53 C 1.0490(9) -0.0609(2) 0.6793(5) 0.0229(15) Uani 1 d . . . H53 H 1.0192 -0.0891 0.6568 0.026(6) Uiso 1 calc R . . C54 C 0.9743(8) -0.0246(2) 0.6323(4) 0.0177(14) Uani 1 d . . . C55 C 1.0214(8) 0.0159(2) 0.6677(4) 0.0193(14) Uani 1 d . . . H55 H 0.9727 0.0411 0.6368 0.026(6) Uiso 1 calc R . . C56 C 1.1407(9) 0.0188(2) 0.7493(5) 0.0228(15) Uani 1 d . . . H56 H 1.1696 0.0466 0.7744 0.026(6) Uiso 1 calc R . . N61 N 0.5550(8) -0.19171(17) 0.3147(4) 0.0238(13) Uani 1 d . . . C62 C 0.5098(10) -0.1556(2) 0.2666(5) 0.0257(16) Uani 1 d . . . H62 H 0.4434 -0.1580 0.2070 0.026(6) Uiso 1 calc R . . C63 C 0.5573(10) -0.1149(2) 0.3015(5) 0.0277(17) Uani 1 d . . . H63 H 0.5236 -0.0899 0.2661 0.026(6) Uiso 1 calc R . . C64 C 0.6540(9) -0.11104(19) 0.3882(5) 0.0185(14) Uani 1 d . . . C65 C 0.7061(9) -0.1483(2) 0.4373(5) 0.0204(14) Uani 1 d . . . H65 H 0.7777 -0.1467 0.4960 0.026(6) Uiso 1 calc R . . C66 C 0.6511(9) -0.1878(2) 0.3986(5) 0.0251(16) Uani 1 d . . . H66 H 0.6826 -0.2132 0.4330 0.026(6) Uiso 1 calc R . . O1 O 0.7867(14) 0.1566(3) 0.6109(7) 0.086(3) Uani 1 d . . . C1 C 0.913(2) 0.1438(4) 0.6884(12) 0.106(6) Uani 1 d . . . H11 H 0.9469 0.1138 0.6820 0.17(5) Uiso 1 calc R . . H12 H 0.8651 0.1464 0.7402 0.17(5) Uiso 1 calc R . . H13 H 1.0154 0.1624 0.6963 0.17(5) Uiso 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 0.0226(5) 0.0114(4) 0.0265(6) 0.0021(4) 0.0017(4) 0.0032(4) Cu2 0.0227(5) 0.0125(4) 0.0290(6) 0.0046(4) 0.0006(4) 0.0018(4) Cu3 0.0189(5) 0.0210(5) 0.0178(5) -0.0056(4) -0.0007(4) -0.0009(4) O11 0.035(3) 0.014(2) 0.035(3) -0.003(2) -0.005(3) 0.002(2) O12 0.034(3) 0.017(2) 0.029(3) -0.001(2) -0.009(2) 0.007(2) C11 0.033(4) 0.016(3) 0.022(4) -0.002(3) -0.003(3) 0.003(3) C12 0.048(5) 0.026(4) 0.046(5) -0.009(4) -0.014(4) -0.004(4) O13 0.025(3) 0.020(2) 0.038(3) 0.009(2) 0.008(2) 0.003(2) O14 0.040(3) 0.026(3) 0.055(4) 0.013(3) 0.019(3) 0.013(2) C13 0.032(4) 0.021(3) 0.037(4) -0.001(3) 0.009(4) -0.003(3) C14 0.043(5) 0.043(5) 0.048(6) 0.006(4) 0.021(4) 0.004(4) O15 0.040(3) 0.018(2) 0.028(3) 0.002(2) -0.003(2) 0.002(2) O16 0.034(3) 0.018(2) 0.036(3) 0.002(2) -0.003(2) 0.001(2) C15 0.032(4) 0.022(4) 0.033(4) -0.002(3) -0.007(4) -0.006(3) C16 0.037(5) 0.036(5) 0.050(6) 0.000(4) -0.011(4) -0.013(4) O17 0.036(3) 0.028(3) 0.045(4) 0.008(3) 0.017(3) 0.008(2) O18 0.033(3) 0.016(2) 0.038(3) 0.007(2) 0.011(2) -0.002(2) C17 0.030(4) 0.023(3) 0.025(4) -0.003(3) 0.004(3) -0.007(3) C18 0.049(6) 0.044(5) 0.074(7) 0.008(5) 0.036(5) -0.006(4) O21 0.032(3) 0.026(3) 0.033(3) -0.009(2) -0.007(2) 0.009(2) O22 0.037(3) 0.027(3) 0.024(3) -0.008(2) -0.003(2) 0.003(2) C21 0.024(4) 0.027(4) 0.028(4) -0.004(3) 0.002(3) -0.003(3) C22 0.052(6) 0.028(4) 0.053(6) -0.016(4) -0.005(5) 0.011(4) O23 0.026(3) 0.050(3) 0.020(3) -0.002(2) 0.003(2) -0.009(3) O24 0.027(3) 0.044(3) 0.020(3) -0.004(2) 0.004(2) -0.011(2) C23 0.026(4) 0.027(4) 0.037(5) -0.003(3) 0.010(3) -0.002(3) C24 0.034(5) 0.068(7) 0.045(5) -0.006(5) 0.011(4) -0.014(5) C31 0.019(3) 0.013(3) 0.013(3) 0.000(2) 0.003(2) -0.004(2) N32 0.021(3) 0.012(2) 0.015(3) 0.000(2) -0.001(2) 0.003(2) C33 0.020(3) 0.012(3) 0.012(3) 0.004(2) 0.002(3) -0.002(2) N34 0.022(3) 0.013(2) 0.017(3) 0.000(2) 0.001(2) -0.002(2) C35 0.018(3) 0.012(3) 0.020(3) -0.003(3) 0.003(3) -0.002(2) N36 0.015(3) 0.010(2) 0.024(3) -0.002(2) -0.001(2) -0.005(2) N41 0.018(3) 0.012(2) 0.025(3) 0.002(2) 0.003(2) 0.003(2) C42 0.018(3) 0.011(3) 0.023(4) -0.002(3) 0.005(3) -0.003(2) C43 0.024(4) 0.019(3) 0.020(3) -0.002(3) 0.006(3) -0.005(3) C44 0.019(3) 0.011(3) 0.021(3) -0.001(3) 0.003(3) -0.003(2) C45 0.023(4) 0.014(3) 0.023(4) 0.001(3) -0.001(3) 0.005(3) C46 0.027(4) 0.010(3) 0.014(3) 0.000(2) -0.003(3) 0.001(3) N51 0.014(3) 0.022(3) 0.019(3) -0.005(2) -0.002(2) -0.003(2) C52 0.025(4) 0.018(3) 0.025(4) -0.004(3) 0.000(3) 0.002(3) C53 0.022(3) 0.017(3) 0.024(4) -0.001(3) -0.004(3) 0.000(3) C54 0.017(3) 0.015(3) 0.018(3) 0.003(3) -0.001(3) 0.000(2) C55 0.021(3) 0.015(3) 0.019(3) 0.000(3) 0.000(3) -0.002(3) C56 0.031(4) 0.017(3) 0.018(3) -0.004(3) 0.002(3) -0.006(3) N61 0.028(3) 0.013(3) 0.026(3) -0.007(2) -0.001(3) -0.002(2) C62 0.031(4) 0.016(3) 0.024(4) -0.002(3) -0.004(3) -0.004(3) C63 0.033(4) 0.017(3) 0.028(4) -0.002(3) -0.002(3) 0.000(3) C64 0.020(3) 0.008(3) 0.026(4) -0.003(3) 0.002(3) 0.001(2) C65 0.028(4) 0.011(3) 0.020(3) 0.002(3) 0.001(3) 0.003(3) C66 0.027(4) 0.011(3) 0.033(4) 0.003(3) -0.002(3) -0.002(3) O1 0.126(8) 0.051(5) 0.103(7) -0.016(5) 0.070(7) -0.012(5) C1 0.117(13) 0.049(8) 0.169(18) 0.027(10) 0.070(14) 0.033(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O13 1.953(5) . ? Cu1 O17 1.965(6) . ? Cu1 O11 1.965(5) . ? Cu1 O15 1.969(5) . ? Cu1 N41 2.173(5) . ? Cu1 Cu2 2.6165(14) . ? Cu2 O14 1.957(6) . ? Cu2 O12 1.959(5) . ? Cu2 O16 1.965(5) . ? Cu2 O18 1.987(5) . ? Cu2 N61 2.169(5) 2 ? Cu3 O22 1.966(5) . ? Cu3 O21 1.972(5) . ? Cu3 O24 1.973(5) . ? Cu3 O23 1.977(5) . ? Cu3 N51 2.158(5) . ? Cu3 Cu3 2.6046(19) 3_857 ? O11 C11 1.269(8) . ? O12 C11 1.250(8) . ? C11 C12 1.508(10) . ? O13 C13 1.259(9) . ? O14 C13 1.257(9) . ? C13 C14 1.513(11) . ? O15 C15 1.244(9) . ? O16 C15 1.280(8) . ? C15 C16 1.510(10) . ? O17 C17 1.259(9) . ? O18 C17 1.282(9) . ? C17 C18 1.489(11) . ? O21 C21 1.255(9) . ? O22 C21 1.243(9) 3_857 ? C21 O22 1.244(8) 3_857 ? C21 C22 1.519(10) . ? O23 C23 1.238(9) . ? O24 C23 1.258(9) 3_857 ? C23 O24 1.258(9) 3_857 ? C23 C24 1.510(11) . ? C31 N32 1.324(8) . ? C31 N36 1.337(7) . ? C31 C44 1.473(8) . ? N32 C33 1.335(8) . ? C33 N34 1.346(8) . ? C33 C54 1.482(8) . ? N34 C35 1.335(8) . ? C35 N36 1.348(8) . ? C35 C64 1.478(8) . ? N41 C42 1.325(8) . ? N41 C46 1.354(8) . ? C42 C43 1.382(9) . ? C43 C44 1.401(8) . ? C44 C45 1.385(9) . ? C45 C46 1.370(8) . ? N51 C56 1.340(8) . ? N51 C52 1.342(8) . ? C52 C53 1.374(9) . ? C53 C54 1.393(9) . ? C54 C55 1.383(8) . ? C55 C56 1.386(9) . ? N61 C66 1.344(9) . ? N61 C62 1.344(9) . ? N61 Cu2 2.169(5) 2_545 ? C62 C63 1.388(9) . ? C63 C64 1.382(9) . ? C64 C65 1.389(8) . ? C65 C66 1.386(9) . ? O1 C1 1.422(17) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O13 Cu1 O17 168.9(2) . . ? O13 Cu1 O11 90.8(2) . . ? O17 Cu1 O11 88.0(2) . . ? O13 Cu1 O15 88.3(2) . . ? O17 Cu1 O15 90.6(2) . . ? O11 Cu1 O15 168.5(2) . . ? O13 Cu1 N41 94.4(2) . . ? O17 Cu1 N41 96.7(2) . . ? O11 Cu1 N41 94.0(2) . . ? O15 Cu1 N41 97.4(2) . . ? O13 Cu1 Cu2 83.55(14) . . ? O17 Cu1 Cu2 85.34(16) . . ? O11 Cu1 Cu2 82.29(14) . . ? O15 Cu1 Cu2 86.26(15) . . ? N41 Cu1 Cu2 175.74(16) . . ? O14 Cu2 O12 91.8(3) . . ? O14 Cu2 O16 88.9(3) . . ? O12 Cu2 O16 169.2(2) . . ? O14 Cu2 O18 168.8(2) . . ? O12 Cu2 O18 87.3(2) . . ? O16 Cu2 O18 90.0(2) . . ? O14 Cu2 N61 98.2(2) . 2 ? O12 Cu2 N61 94.2(2) . 2 ? O16 Cu2 N61 96.3(2) . 2 ? O18 Cu2 N61 93.0(2) . 2 ? O14 Cu2 Cu1 85.36(16) . . ? O12 Cu2 Cu1 86.46(14) . . ? O16 Cu2 Cu1 82.88(15) . . ? O18 Cu2 Cu1 83.46(14) . . ? N61 Cu2 Cu1 176.39(18) 2 . ? O22 Cu3 O21 169.1(2) . . ? O22 Cu3 O24 89.3(2) . . ? O21 Cu3 O24 88.8(2) . . ? O22 Cu3 O23 90.1(2) . . ? O21 Cu3 O23 89.8(3) . . ? O24 Cu3 O23 169.2(2) . . ? O22 Cu3 N51 96.5(2) . . ? O21 Cu3 N51 94.4(2) . . ? O24 Cu3 N51 95.7(2) . . ? O23 Cu3 N51 95.1(2) . . ? O22 Cu3 Cu3 85.74(15) . 3_857 ? O21 Cu3 Cu3 83.41(15) . 3_857 ? O24 Cu3 Cu3 85.37(15) . 3_857 ? O23 Cu3 Cu3 83.84(15) . 3_857 ? N51 Cu3 Cu3 177.52(16) . 3_857 ? C11 O11 Cu1 125.0(5) . . ? C11 O12 Cu2 120.9(4) . . ? O12 C11 O11 124.7(7) . . ? O12 C11 C12 118.4(6) . . ? O11 C11 C12 116.8(6) . . ? C13 O13 Cu1 123.7(5) . . ? C13 O14 Cu2 121.5(5) . . ? O14 C13 O13 125.6(8) . . ? O14 C13 C14 117.9(7) . . ? O13 C13 C14 116.4(7) . . ? C15 O15 Cu1 120.9(5) . . ? C15 O16 Cu2 124.1(5) . . ? O15 C15 O16 125.6(7) . . ? O15 C15 C16 118.0(7) . . ? O16 C15 C16 116.4(7) . . ? C17 O17 Cu1 123.8(5) . . ? C17 O18 Cu2 124.4(5) . . ? O17 C17 O18 122.8(7) . . ? O17 C17 C18 117.5(7) . . ? O18 C17 C18 119.7(7) . . ? C21 O21 Cu3 123.2(5) . . ? C21 O22 Cu3 121.0(5) 3_857 . ? O22 C21 O21 126.6(7) 3_857 . ? O22 C21 C22 117.4(7) 3_857 . ? O21 C21 C22 115.9(7) . . ? C23 O23 Cu3 122.9(5) . . ? C23 O24 Cu3 120.9(5) 3_857 . ? O23 C23 O24 126.9(7) . 3_857 ? O23 C23 C24 116.6(7) . . ? O24 C23 C24 116.5(7) 3_857 . ? N32 C31 N36 125.3(6) . . ? N32 C31 C44 117.0(5) . . ? N36 C31 C44 117.7(5) . . ? C31 N32 C33 116.0(5) . . ? N32 C33 N34 124.4(6) . . ? N32 C33 C54 117.9(5) . . ? N34 C33 C54 117.7(5) . . ? C35 N34 C33 114.3(5) . . ? N34 C35 N36 125.9(6) . . ? N34 C35 C64 117.4(6) . . ? N36 C35 C64 116.5(5) . . ? C31 N36 C35 113.9(5) . . ? C42 N41 C46 118.9(5) . . ? C42 N41 Cu1 117.7(4) . . ? C46 N41 Cu1 123.3(4) . . ? N41 C42 C43 122.5(6) . . ? C42 C43 C44 118.9(6) . . ? C45 C44 C43 117.9(6) . . ? C45 C44 C31 122.1(6) . . ? C43 C44 C31 120.0(6) . . ? C46 C45 C44 119.8(6) . . ? N41 C46 C45 121.9(6) . . ? C56 N51 C52 117.1(6) . . ? C56 N51 Cu3 119.2(4) . . ? C52 N51 Cu3 123.5(5) . . ? N51 C52 C53 124.2(6) . . ? C52 C53 C54 117.9(6) . . ? C55 C54 C53 119.0(6) . . ? C55 C54 C33 119.4(6) . . ? C53 C54 C33 121.6(6) . . ? C54 C55 C56 118.8(6) . . ? N51 C56 C55 122.9(6) . . ? C66 N61 C62 118.3(6) . . ? C66 N61 Cu2 119.7(5) . 2_545 ? C62 N61 Cu2 120.4(4) . 2_545 ? N61 C62 C63 122.0(6) . . ? C64 C63 C62 119.5(7) . . ? C63 C64 C65 118.8(6) . . ? C63 C64 C35 121.9(6) . . ? C65 C64 C35 119.2(6) . . ? C66 C65 C64 118.5(6) . . ? N61 C66 C65 122.9(6) . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 74.88 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.576 _refine_diff_density_min -1.029 _refine_diff_density_rms 0.128 _publ_contact_author ; Dr. R. Robson School of Chemistry University of Melbourne Parkville, Vic. 3052 AUSTRALIA ; _publ_contact_author_phone ' +61 3 8344 6469 ' _publ_contact_author_fax ' +61 3 9347 5180 ' _publ_contact_author_email 'r.robson@chemistry.unimelb.edu.au ' loop_ _publ_author_name _publ_author_address ' Robson, Richard ' ; School of Chemistry University of Melbourne Parkville, Vic. 3052 AUSTRALIA ; _publ_section_title ; An alternative to interpenetration whereby nets with large windows may achieve satisfactory space filling ; _publ_requested_journal ' Chemical Communications ' #=END