#------------------------------------------------------------------------------ #$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100952.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100952 loop_ _publ_author_name 'Rajesh Koner' 'Hsin-Huang Lin' 'Ho-Hsiang Wei' 'Sasankasekhar Mohanta' _publ_section_title ; Syntheses, Structures, and Magnetic Properties of Diphenoxo-Bridged MIILnIII Complexes Derived from N,N'-Ethylenebis(3-ethoxysalicylaldiimine) (M = Cu or Ni; Ln = Ce-Yb): Observation of Surprisingly Strong Exchange Interactions ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 3524 _journal_page_last 3536 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C20 H22 Cu N5 O13 Tm' _chemical_formula_weight 772.90 _chemical_name_systematic ; ? ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.566(3) _cell_length_b 13.735(3) _cell_length_c 21.1786(19) _cell_measurement_temperature 293(2) _cell_volume 2491.7(11) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0475 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_number 2507 _diffrn_reflns_theta_full 24.99 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 1.77 _exptl_absorpt_coefficient_mu 4.470 _exptl_crystal_colour Red _exptl_crystal_density_diffrn 2.060 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1516 _exptl_crystal_size_max 50 _exptl_crystal_size_mid 35 _exptl_crystal_size_min 18 _refine_diff_density_max 0.876 _refine_diff_density_min -0.713 _refine_diff_density_rms 0.129 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 361 _refine_ls_number_reflns 2507 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.106 _refine_ls_R_factor_all 0.0468 _refine_ls_R_factor_gt 0.0306 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.0803 _reflns_number_gt 2060 _reflns_number_total 2507 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic048196hsi20050224_082436_07.cif _[local]_cod_data_source_block cutm _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_cell_volume 2491.8(10) _cod_database_code 1100952 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 Tm Tm 0.74061(4) 0.49850(3) 0.101388(16) 0.03013(12) Uani 1 1 d . . . Cu Cu 1.06180(14) 0.55672(8) 0.18305(6) 0.0360(3) Uani 1 1 d . . . O10 O 0.7105(8) 0.4910(6) -0.0104(3) 0.0473(17) Uani 1 1 d . . . N4 N 0.8517(10) 0.5087(7) -0.0251(4) 0.044(2) Uani 1 1 d . . . O8 O 0.8949(11) 0.5054(7) -0.0792(4) 0.071(2) Uani 1 1 d . . . O9 O 0.9396(9) 0.5224(6) 0.0210(4) 0.057(2) Uani 1 1 d . . . O13 O 0.6405(8) 0.3908(5) 0.1834(4) 0.0432(17) Uani 1 1 d . . . O12 O 0.6855(10) 0.5377(6) 0.2129(4) 0.050(2) Uani 1 1 d . . . N5 N 0.6407(11) 0.4525(9) 0.2263(5) 0.048(3) Uani 1 1 d . . . O2 O 0.9048(8) 0.6232(4) 0.1367(3) 0.0390(18) Uani 1 1 d . . . O1 O 0.9527(8) 0.4439(5) 0.1550(3) 0.0340(15) Uani 1 1 d . . . N1 N 1.1996(9) 0.4865(6) 0.2379(4) 0.0382(19) Uani 1 1 d . . . C6 C 1.1424(13) 0.3277(7) 0.1931(5) 0.038(3) Uani 1 1 d . . . C7 C 1.2207(11) 0.3951(7) 0.2369(5) 0.035(2) Uani 1 1 d . . . H7A H 1.2906 0.3689 0.2658 0.042 Uiso 1 1 calc R . . N2 N 1.1705(10) 0.6712(6) 0.2091(4) 0.035(2) Uani 1 1 d . . . O4 O 0.6798(8) 0.6809(4) 0.0696(3) 0.0365(16) Uani 1 1 d . . . C15 C 0.7753(12) 0.7531(7) 0.0900(4) 0.035(2) Uani 1 1 d . . . C16 C 0.9027(12) 0.7194(7) 0.1272(5) 0.035(3) Uani 1 1 d . . . C11 C 1.0119(11) 0.7848(7) 0.1511(5) 0.033(2) Uani 1 1 d . . . C10 C 1.1419(12) 0.7565(7) 0.1911(6) 0.041(3) Uani 1 1 d . . . H10A H 1.2093 0.8054 0.2045 0.050 Uiso 1 1 calc R . . O3 O 0.8321(8) 0.3254(5) 0.0773(3) 0.0360(16) Uani 1 1 d . . . C3 C 1.0128(11) 0.1940(6) 0.1086(5) 0.038(2) Uani 1 1 d . . . H3A H 0.9725 0.1503 0.0793 0.045 Uiso 1 1 calc R . . C1 C 1.0158(11) 0.3552(6) 0.1558(5) 0.030(2) Uani 1 1 d . . . O11 O 0.6022(11) 0.4311(8) 0.2806(4) 0.079(3) Uani 1 1 d . . . C2 C 0.9528(12) 0.2881(6) 0.1136(5) 0.032(2) Uani 1 1 d . . . C17 C 0.7635(13) 0.2596(7) 0.0299(4) 0.045(3) Uani 1 1 d . . . H17A H 0.8468 0.2240 0.0091 0.054 Uiso 1 1 calc R . . H17B H 0.7106 0.2982 -0.0020 0.054 Uiso 1 1 calc R . . C14 C 0.7642(15) 0.8512(7) 0.0746(5) 0.047(3) Uani 1 1 d . . . H14A H 0.6811 0.8738 0.0504 0.057 Uiso 1 1 calc R . . C19 C 0.5394(11) 0.7108(8) 0.0342(5) 0.043(3) Uani 1 1 d . . . H19A H 0.4984 0.6550 0.0116 0.051 Uiso 1 1 calc R . . H19B H 0.5688 0.7595 0.0032 0.051 Uiso 1 1 calc R . . C8 C 1.2767(13) 0.5531(8) 0.2829(5) 0.048(3) Uani 1 1 d . . . H8A H 1.3735 0.5249 0.2980 0.057 Uiso 1 1 calc R . . H8B H 1.2093 0.5654 0.3188 0.057 Uiso 1 1 calc R . . C12 C 0.9973(14) 0.8840(8) 0.1327(5) 0.046(3) Uani 1 1 d . . . H12A H 1.0717 0.9283 0.1466 0.055 Uiso 1 1 calc R . . C20 C 0.4152(14) 0.7512(8) 0.0750(6) 0.054(3) Uani 1 1 d . . . H20A H 0.3273 0.7695 0.0495 0.082 Uiso 1 1 calc R . . H20B H 0.4541 0.8075 0.0968 0.082 Uiso 1 1 calc R . . H20C H 0.3836 0.7029 0.1052 0.082 Uiso 1 1 calc R . . C13 C 0.8803(15) 0.9161(7) 0.0960(6) 0.057(3) Uani 1 1 d . . . H13A H 0.8758 0.9815 0.0846 0.068 Uiso 1 1 calc R . . C4 C 1.1348(13) 0.1666(8) 0.1488(5) 0.047(3) Uani 1 1 d . . . H4A H 1.1752 0.1038 0.1465 0.057 Uiso 1 1 calc R . . C9 C 1.3088(13) 0.6475(8) 0.2471(6) 0.046(3) Uani 1 1 d . . . H9A H 1.3302 0.6998 0.2767 0.055 Uiso 1 1 calc R . . H9B H 1.3991 0.6396 0.2199 0.055 Uiso 1 1 calc R . . C5 C 1.1951(13) 0.2314(7) 0.1913(5) 0.041(3) Uani 1 1 d . . . H5A H 1.2720 0.2112 0.2194 0.049 Uiso 1 1 calc R . . C18 C 0.6500(14) 0.1884(8) 0.0574(7) 0.059(3) Uani 1 1 d . . . H18A H 0.6085 0.1481 0.0244 0.088 Uiso 1 1 calc R . . H18B H 0.5665 0.2231 0.0776 0.088 Uiso 1 1 calc R . . H18C H 0.7024 0.1484 0.0880 0.088 Uiso 1 1 calc R . . O6 O 0.4713(8) 0.5359(5) 0.1131(4) 0.0470(19) Uani 1 1 d . . . N3 N 0.4054(10) 0.4668(7) 0.0823(5) 0.046(2) Uani 1 1 d . . . O7 O 0.4986(11) 0.4031(7) 0.0609(4) 0.070(3) Uani 1 1 d . . . O5 O 0.2674(9) 0.4606(9) 0.0776(5) 0.091(3) Uani 1 1 d . . . 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 Tm 0.02807(19) 0.02740(18) 0.0349(2) -0.0022(2) -0.00386(18) -0.0002(3) Cu 0.0341(6) 0.0263(5) 0.0476(7) -0.0039(6) -0.0115(6) -0.0009(5) O10 0.051(4) 0.041(4) 0.050(4) -0.004(4) -0.007(3) -0.003(4) N4 0.054(5) 0.025(4) 0.053(5) 0.011(5) 0.003(4) -0.005(5) O8 0.102(7) 0.062(5) 0.049(4) -0.002(5) 0.027(5) -0.020(6) O9 0.044(4) 0.071(6) 0.056(5) 0.001(4) 0.000(4) -0.002(4) O13 0.038(4) 0.040(4) 0.051(5) 0.006(4) 0.005(4) 0.005(3) O12 0.045(5) 0.049(4) 0.054(5) -0.012(4) 0.002(4) 0.000(4) N5 0.033(5) 0.061(6) 0.050(6) 0.011(6) 0.004(5) 0.016(5) O2 0.039(4) 0.020(3) 0.058(5) -0.001(3) -0.011(4) -0.003(3) O1 0.029(3) 0.030(3) 0.044(4) -0.006(3) -0.005(3) -0.004(3) N1 0.033(4) 0.038(5) 0.043(5) -0.005(4) -0.006(3) 0.004(4) C6 0.036(6) 0.038(5) 0.039(6) -0.001(5) -0.010(5) 0.001(5) C7 0.023(5) 0.039(5) 0.043(6) 0.010(5) -0.005(4) 0.010(5) N2 0.031(5) 0.038(5) 0.035(5) -0.008(4) -0.009(4) 0.002(4) O4 0.035(4) 0.028(3) 0.046(4) 0.000(3) -0.002(3) -0.004(3) C15 0.038(5) 0.034(5) 0.032(5) -0.003(4) 0.003(5) 0.007(5) C16 0.036(6) 0.030(5) 0.038(6) -0.009(4) 0.009(5) 0.007(5) C11 0.034(5) 0.031(5) 0.032(5) -0.010(4) 0.002(5) -0.005(4) C10 0.035(6) 0.032(5) 0.057(7) -0.012(5) 0.006(6) -0.009(5) O3 0.041(4) 0.030(4) 0.038(4) -0.006(3) -0.004(3) -0.001(3) C3 0.035(5) 0.022(5) 0.056(7) -0.006(5) 0.007(5) -0.003(4) C1 0.027(5) 0.022(4) 0.040(6) 0.004(4) 0.005(4) 0.004(4) O11 0.078(6) 0.105(7) 0.053(5) 0.021(6) 0.019(5) 0.042(6) C2 0.037(6) 0.025(4) 0.034(6) 0.005(4) 0.007(5) 0.002(4) C17 0.056(7) 0.040(5) 0.038(5) -0.011(4) -0.007(6) -0.011(6) C14 0.061(7) 0.030(5) 0.051(6) -0.001(4) -0.005(6) 0.001(6) C19 0.027(5) 0.054(6) 0.048(7) 0.005(5) -0.014(5) 0.002(5) C8 0.047(6) 0.050(6) 0.046(6) -0.013(5) -0.014(5) 0.005(6) C12 0.055(7) 0.034(6) 0.049(7) -0.010(5) 0.010(6) -0.004(5) C20 0.042(6) 0.045(7) 0.077(9) 0.016(6) 0.000(6) 0.007(6) C13 0.077(8) 0.028(6) 0.065(8) 0.003(6) 0.006(7) -0.007(6) C4 0.040(6) 0.032(5) 0.069(8) 0.003(5) -0.001(6) 0.002(5) C9 0.036(6) 0.046(6) 0.055(7) -0.010(5) -0.001(5) -0.002(5) C5 0.032(6) 0.039(5) 0.051(7) 0.006(5) -0.007(5) 0.001(5) C18 0.059(7) 0.033(6) 0.084(9) 0.008(6) -0.018(7) -0.014(6) O6 0.032(4) 0.048(4) 0.061(5) 0.007(4) -0.005(4) 0.003(3) N3 0.032(5) 0.060(6) 0.046(5) 0.002(4) -0.003(4) -0.017(4) O7 0.065(6) 0.068(6) 0.076(6) -0.016(5) 0.009(5) -0.010(5) O5 0.033(4) 0.151(10) 0.089(6) 0.010(7) -0.009(4) -0.021(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 Tm O2 66.5(2) . . ? O1 Tm O6 142.7(2) . . ? O2 Tm O6 113.1(3) . . ? O1 Tm O10 124.7(2) . . ? O2 Tm O10 114.5(3) . . ? O6 Tm O10 90.5(2) . . ? O1 Tm O9 80.4(3) . . ? O2 Tm O9 72.7(3) . . ? O6 Tm O9 136.4(3) . . ? O10 Tm O9 52.2(2) . . ? O1 Tm O13 74.0(2) . . ? O2 Tm O13 115.3(2) . . ? O6 Tm O13 73.5(2) . . ? O10 Tm O13 130.1(3) . . ? O9 Tm O13 145.8(2) . . ? O1 Tm O12 75.3(3) . . ? O2 Tm O12 69.5(3) . . ? O6 Tm O12 70.6(3) . . ? O10 Tm O12 159.9(3) . . ? O9 Tm O12 140.8(3) . . ? O13 Tm O12 51.9(3) . . ? O1 Tm O3 63.1(2) . . ? O2 Tm O3 124.1(2) . . ? O6 Tm O3 121.3(2) . . ? O10 Tm O3 78.2(2) . . ? O9 Tm O3 76.7(2) . . ? O13 Tm O3 71.7(2) . . ? O12 Tm O3 116.9(2) . . ? O1 Tm O7 129.6(3) . . ? O2 Tm O7 162.7(3) . . ? O6 Tm O7 50.9(3) . . ? O10 Tm O7 64.1(3) . . ? O9 Tm O7 113.3(3) . . ? O13 Tm O7 69.4(3) . . ? O12 Tm O7 105.9(3) . . ? O3 Tm O7 73.1(3) . . ? O1 Tm O4 126.7(2) . . ? O2 Tm O4 60.4(2) . . ? O6 Tm O4 68.3(2) . . ? O10 Tm O4 76.5(2) . . ? O9 Tm O4 80.4(2) . . ? O13 Tm O4 133.4(2) . . ? O12 Tm O4 89.9(2) . . ? O3 Tm O4 153.0(2) . . ? O7 Tm O4 103.7(3) . . ? O1 Tm N4 102.7(2) . . ? O2 Tm N4 93.7(3) . . ? O6 Tm N4 114.3(3) . . ? O10 Tm N4 26.3(2) . . ? O9 Tm N4 25.9(2) . . ? O13 Tm N4 144.9(3) . . ? O12 Tm N4 162.5(3) . . ? O3 Tm N4 75.8(3) . . ? O7 Tm N4 88.9(3) . . ? O4 Tm N4 77.3(2) . . ? O1 Tm N5 72.7(2) . . ? O2 Tm N5 92.6(3) . . ? O6 Tm N5 70.1(2) . . ? O10 Tm N5 151.6(3) . . ? O9 Tm N5 152.9(3) . . ? O13 Tm N5 25.7(3) . . ? O12 Tm N5 26.2(3) . . ? O3 Tm N5 94.1(3) . . ? O7 Tm N5 87.4(3) . . ? O4 Tm N5 112.7(3) . . ? N4 Tm N5 169.9(3) . . ? O2 Cu O1 83.3(3) . . ? O2 Cu N2 95.6(3) . . ? O1 Cu N2 178.5(3) . . ? O2 Cu N1 172.5(3) . . ? O1 Cu N1 94.7(3) . . ? N2 Cu N1 86.6(4) . . ? O2 Cu Tm 42.74(19) . . ? O1 Cu Tm 40.6(2) . . ? N2 Cu Tm 138.3(3) . . ? N1 Cu Tm 134.4(3) . . ? N4 O10 Tm 97.6(6) . . ? O8 N4 O9 124.4(9) . . ? O8 N4 O10 121.2(9) . . ? O9 N4 O10 114.2(9) . . ? O8 N4 Tm 174.8(9) . . ? O9 N4 Tm 58.1(5) . . ? O10 N4 Tm 56.1(5) . . ? N4 O9 Tm 96.0(6) . . ? N5 O13 Tm 96.1(6) . . ? N5 O12 Tm 94.1(7) . . ? O11 N5 O13 121.2(12) . . ? O11 N5 O12 120.9(12) . . ? O13 N5 O12 117.9(10) . . ? O11 N5 Tm 177.9(8) . . ? O13 N5 Tm 58.2(5) . . ? O12 N5 Tm 59.7(5) . . ? C16 O2 Cu 124.2(7) . . ? C16 O2 Tm 131.9(7) . . ? Cu O2 Tm 103.8(3) . . ? C1 O1 Cu 122.7(6) . . ? C1 O1 Tm 129.2(6) . . ? Cu O1 Tm 106.3(3) . . ? C7 N1 C8 124.0(9) . . ? C7 N1 Cu 125.2(7) . . ? C8 N1 Cu 110.8(6) . . ? C1 C6 C5 119.5(10) . . ? C1 C6 C7 122.8(9) . . ? C5 C6 C7 117.7(10) . . ? N1 C7 C6 124.6(9) . . ? C10 N2 C9 122.0(9) . . ? C10 N2 Cu 125.9(8) . . ? C9 N2 Cu 111.6(6) . . ? C15 O4 C19 116.7(7) . . ? C15 O4 Tm 119.5(5) . . ? C19 O4 Tm 123.6(6) . . ? O4 C15 C14 126.4(10) . . ? O4 C15 C16 113.6(8) . . ? C14 C15 C16 119.9(10) . . ? O2 C16 C11 125.0(10) . . ? O2 C16 C15 114.6(9) . . ? C11 C16 C15 120.4(9) . . ? C16 C11 C12 117.3(10) . . ? C16 C11 C10 123.7(9) . . ? C12 C11 C10 118.9(9) . . ? N2 C10 C11 125.1(10) . . ? C2 O3 C17 116.6(7) . . ? C2 O3 Tm 117.6(5) . . ? C17 O3 Tm 125.8(6) . . ? C2 C3 C4 118.6(10) . . ? O1 C1 C2 116.1(9) . . ? O1 C1 C6 124.7(9) . . ? C2 C1 C6 119.1(8) . . ? O3 C2 C1 113.6(8) . . ? O3 C2 C3 125.2(9) . . ? C1 C2 C3 121.2(9) . . ? O3 C17 C18 113.2(9) . . ? C15 C14 C13 119.3(11) . . ? O4 C19 C20 113.2(9) . . ? N1 C8 C9 106.6(8) . . ? C13 C12 C11 122.6(10) . . ? C12 C13 C14 120.3(10) . . ? C5 C4 C3 120.5(10) . . ? N2 C9 C8 108.4(9) . . ? C4 C5 C6 120.8(10) . . ? N3 O6 Tm 102.3(6) . . ? O5 N3 O7 123.2(12) . . ? O5 N3 O6 122.2(12) . . ? O7 N3 O6 114.5(8) . . ? N3 O7 Tm 92.1(6) . . ? 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 Tm O1 2.270(7) . ? Tm O2 2.339(6) . ? Tm O6 2.377(7) . ? Tm O10 2.383(7) . ? Tm O9 2.431(8) . ? Tm O13 2.437(7) . ? Tm O12 2.467(8) . ? Tm O3 2.554(6) . ? Tm O7 2.598(9) . ? Tm O4 2.646(6) . ? Tm N4 2.847(9) . ? Tm N5 2.851(10) . ? Cu O2 1.899(7) . ? Cu O1 1.904(6) . ? Cu N2 1.909(9) . ? Cu N1 1.916(8) . ? O10 N4 1.273(11) . ? N4 O8 1.204(11) . ? N4 O9 1.248(11) . ? O13 N5 1.242(12) . ? O12 N5 1.264(12) . ? N5 O11 1.231(12) . ? O2 C16 1.337(11) . ? O1 C1 1.333(10) . ? N1 C7 1.268(12) . ? N1 C8 1.477(12) . ? C6 C1 1.394(14) . ? C6 C5 1.399(14) . ? C6 C7 1.472(14) . ? N2 C10 1.256(13) . ? N2 C9 1.469(14) . ? O4 C15 1.357(11) . ? O4 C19 1.476(11) . ? C15 C14 1.389(13) . ? C15 C16 1.423(14) . ? C16 C11 1.393(14) . ? C11 C12 1.422(14) . ? C11 C10 1.453(15) . ? O3 C2 1.386(12) . ? O3 C17 1.474(11) . ? C3 C2 1.396(13) . ? C3 C4 1.398(14) . ? C1 C2 1.393(14) . ? C17 C18 1.498(15) . ? C14 C13 1.411(15) . ? C19 C20 1.479(15) . ? C8 C9 1.528(15) . ? C12 C13 1.343(15) . ? C4 C5 1.368(15) . ? O6 N3 1.284(11) . ? N3 O5 1.189(11) . ? N3 O7 1.269(12) . ?