# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 182 _publ_requested_journal Chem.Commun. _publ_section_title 'Sextuplet phenyl embrace in a metal-organic Kagome lattice' _publ_contact_author_name 'Michael J. Zaworotko' _publ_contact_author_address ; Department of Chemistry University of South Florida 4202 E. Fowler Ave., SCA 400 Tampa, FL 33620 (USA) ; _publ_contact_author_email xtal@usf.edu _publ_contact_author_phone +1(813)9744129 _publ_contact_author_fax +1(813)9743203 loop_ _publ_author_name _publ_author_address 'Perry, John J.' ; Department of Chemistry University of South Florida 4202 E. Fowler Ave., SCA 400 Tampa, FL 33620 (USA) ; 'McManus, Gregory J.' ; Department of Chemistry University of South Florida 4202 E. Fowler Ave., SCA 400 Tampa, FL 33620 (USA) ; ' Zaworotko, Michael J.' ; Department of Chemistry University of South Florida 4202 E. Fowler Ave., SCA 400 Tampa, FL 33620 (USA) ; data_jp3045 _database_code_depnum_ccdc_archive 'CCDC 242573' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H30 Cu2 N2 O10' _chemical_formula_weight 825.74 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' _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M 'P -3' _symmetry_int_tables_number 147 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' _cell_length_a 18.4013(8) _cell_length_b 18.4013(8) _cell_length_c 9.6305(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2824.1(3) _cell_formula_units_Z 3 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7601 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 28.21 _exptl_crystal_description hexagon _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.457 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1266 _exptl_absorpt_coefficient_mu 1.190 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.783850 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18160 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_sigmaI/netI 0.0410 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 28.30 _reflns_number_total 4496 _reflns_number_gt 3755 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+1.2732P] 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 4496 _refine_ls_number_parameters 256 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0546 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1094 _refine_ls_wR_factor_gt 0.0970 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.001 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.525315(17) 0.049368(17) 1.11087(3) 0.00975(10) Uani 1 1 d . . . O1 O 0.63024(11) 0.11701(11) 1.00961(19) 0.0193(4) Uani 1 1 d . . . O2 O 0.57189(11) -0.01870(10) 1.18685(19) 0.0160(4) Uani 1 1 d . . . O3 O 0.41376(10) -0.03533(10) 1.18023(18) 0.0157(4) Uani 1 1 d . . . O4 O 0.47257(12) 0.10083(11) 1.0019(2) 0.0195(4) Uani 1 1 d . . . C11 C 0.72476(15) 0.14890(15) 0.8235(3) 0.0143(5) Uani 1 1 d . . . C12 C 0.78259(15) 0.22569(15) 0.8820(3) 0.0129(5) Uani 1 1 d . . . H12 H 0.7684 0.2452 0.9632 0.015 Uiso 1 1 calc R . . C13 C 0.86106(15) 0.27362(14) 0.8213(3) 0.0128(5) Uani 1 1 d . . . C14 C 0.88305(16) 0.24491(16) 0.7029(3) 0.0177(5) Uani 1 1 d . . . H14 H 0.9367 0.2777 0.6615 0.021 Uiso 1 1 calc R . . C15 C 0.82528(17) 0.16779(16) 0.6467(3) 0.0213(6) Uani 1 1 d . . . C16 C 0.74582(15) 0.12037(15) 0.7059(3) 0.0175(5) Uani 1 1 d . . . H16 H 0.7061 0.0684 0.6654 0.021 Uiso 1 1 calc R . . C17 C 0.64023(15) 0.09631(14) 0.8890(3) 0.0130(5) Uani 1 1 d . . . C21 C 0.56098(14) -0.08110(14) 1.1163(3) 0.0130(5) Uani 1 1 d . . . O51 O 0.83795(14) 0.13107(12) 0.5331(2) 0.0353(6) Uani 1 1 d . . . C51 C 0.90533(18) 0.18066(18) 0.4393(3) 0.0281(7) Uani 1 1 d . . . H51A H 0.9599 0.1923 0.4785 0.034 Uiso 1 1 calc R . . H51B H 0.9079 0.2346 0.4184 0.034 Uiso 1 1 calc R . . C52 C 0.88389(17) 0.12681(17) 0.3113(3) 0.0218(6) Uani 1 1 d . . . C53 C 0.8300(2) 0.1280(2) 0.2124(4) 0.0345(7) Uani 1 1 d . . . H53 H 0.8117 0.1678 0.2201 0.041 Uiso 1 1 calc R . . C54 C 0.8025(2) 0.0723(2) 0.1030(4) 0.0367(8) Uani 1 1 d . . . H54 H 0.7654 0.0740 0.0362 0.044 Uiso 1 1 calc R . . C55 C 0.82856(19) 0.01412(19) 0.0896(3) 0.0286(6) Uani 1 1 d . . . H55 H 0.8095 -0.0243 0.0142 0.034 Uiso 1 1 calc R . . C56 C 0.8822(2) 0.0124(2) 0.1863(3) 0.0309(7) Uani 1 1 d . . . H56 H 0.9006 -0.0273 0.1775 0.037 Uiso 1 1 calc R . . C57 C 0.91003(19) 0.0682(2) 0.2974(3) 0.0289(7) Uani 1 1 d . . . H57 H 0.9471 0.0663 0.3640 0.035 Uiso 1 1 calc R . . N101 N 0.54707(12) 0.12687(12) 1.2920(2) 0.0137(4) Uani 1 1 d . . . C101 C 0.53633(17) 0.19384(16) 1.2869(3) 0.0193(5) Uani 1 1 d . . . H101 H 0.5286 0.2124 1.1989 0.023 Uiso 1 1 calc R . . C102 C 0.53608(18) 0.23695(17) 1.4044(3) 0.0243(6) Uani 1 1 d . . . H102 H 0.5281 0.2840 1.3968 0.029 Uiso 1 1 calc R . . C103 C 0.54753(17) 0.21095(17) 1.5325(3) 0.0226(6) Uani 1 1 d . . . H103 H 0.5479 0.2398 1.6146 0.027 Uiso 1 1 calc R . . C104 C 0.55858(17) 0.14153(17) 1.5391(3) 0.0218(6) Uani 1 1 d . . . H104 H 0.5661 0.1216 1.6258 0.026 Uiso 1 1 calc R . . C105 C 0.55841(15) 0.10232(15) 1.4168(3) 0.0169(5) Uani 1 1 d . . . H105 H 0.5668 0.0555 1.4216 0.020 Uiso 1 1 calc R . . O1M O 0.6667 0.3333 0.906(2) 0.103(5) Uani 0.45 3 d SP . . C1M C 0.6442(13) 0.3562(14) 1.034(2) 0.028(4) Uani 0.15 1 d P . . 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 0.00968(15) 0.00609(15) 0.01263(16) 0.00006(11) 0.00045(11) 0.00331(11) O1 0.0145(9) 0.0147(9) 0.0184(10) -0.0034(7) 0.0046(7) -0.0004(7) O2 0.0184(9) 0.0115(8) 0.0209(10) -0.0035(7) -0.0050(7) 0.0095(7) O3 0.0102(8) 0.0130(8) 0.0174(9) -0.0019(7) 0.0008(7) 0.0009(7) O4 0.0315(10) 0.0156(9) 0.0178(10) -0.0017(7) -0.0040(8) 0.0165(8) C11 0.0116(11) 0.0117(11) 0.0173(13) 0.0025(10) 0.0003(9) 0.0040(9) C12 0.0132(11) 0.0127(11) 0.0126(12) 0.0005(9) 0.0008(9) 0.0063(9) C13 0.0109(11) 0.0094(11) 0.0154(12) 0.0014(9) -0.0010(9) 0.0032(9) C14 0.0135(12) 0.0144(12) 0.0219(13) 0.0014(10) 0.0042(10) 0.0045(10) C15 0.0206(13) 0.0155(12) 0.0230(15) -0.0020(11) 0.0070(11) 0.0055(11) C16 0.0144(12) 0.0103(11) 0.0205(13) -0.0028(10) 0.0013(10) 0.0007(10) C17 0.0110(11) 0.0092(10) 0.0192(13) 0.0037(9) 0.0004(9) 0.0052(9) C21 0.0091(11) 0.0111(11) 0.0164(13) 0.0005(9) 0.0021(9) 0.0033(9) O51 0.0314(12) 0.0185(10) 0.0365(13) -0.0117(9) 0.0205(10) -0.0021(9) C51 0.0201(14) 0.0234(14) 0.0314(17) -0.0056(12) 0.0114(12) 0.0039(12) C52 0.0184(13) 0.0209(13) 0.0232(15) 0.0004(11) 0.0080(11) 0.0076(11) C53 0.0446(19) 0.0343(17) 0.0386(19) -0.0007(14) 0.0005(16) 0.0301(16) C54 0.0418(19) 0.0422(19) 0.0329(18) -0.0016(15) -0.0104(15) 0.0260(16) C55 0.0312(16) 0.0256(15) 0.0260(16) -0.0022(12) 0.0031(13) 0.0120(13) C56 0.0406(18) 0.0330(16) 0.0312(17) -0.0043(14) 0.0006(14) 0.0275(15) C57 0.0305(16) 0.0376(17) 0.0266(16) -0.0043(13) -0.0027(13) 0.0231(14) N101 0.0119(10) 0.0088(9) 0.0172(11) -0.0005(8) 0.0006(8) 0.0028(8) C101 0.0259(14) 0.0167(12) 0.0182(13) -0.0024(10) -0.0048(11) 0.0129(11) C102 0.0288(15) 0.0172(13) 0.0298(16) -0.0065(11) -0.0022(12) 0.0136(12) C103 0.0223(13) 0.0202(13) 0.0184(14) -0.0061(11) 0.0034(11) 0.0055(11) C104 0.0223(14) 0.0202(13) 0.0161(14) 0.0036(11) 0.0023(11) 0.0054(11) C105 0.0137(12) 0.0093(11) 0.0226(14) 0.0019(10) 0.0017(10) 0.0018(10) O1M 0.078(6) 0.078(6) 0.154(17) 0.000 0.000 0.039(3) C1M 0.026(10) 0.042(12) 0.024(10) -0.001(9) -0.004(8) 0.023(9) _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 O1 1.9557(18) . ? Cu1 O4 1.9648(18) . ? Cu1 O3 1.9722(17) . ? Cu1 O2 1.9780(17) . ? Cu1 N101 2.160(2) . ? Cu1 Cu1 2.6527(6) 4_657 ? O1 C17 1.264(3) . ? O2 C21 1.261(3) . ? O3 C17 1.255(3) 4_657 ? O4 C21 1.258(3) 4_657 ? C11 C16 1.382(4) . ? C11 C12 1.394(3) . ? C11 C17 1.499(3) . ? C12 C13 1.390(3) . ? C13 C14 1.399(4) . ? C13 C21 1.500(3) 5_667 ? C14 C15 1.389(4) . ? C15 O51 1.366(3) . ? C15 C16 1.396(3) . ? C17 O3 1.255(3) 4_657 ? C21 O4 1.258(3) 4_657 ? C21 C13 1.500(3) 6_547 ? O51 C51 1.433(3) . ? C51 C52 1.505(4) . ? C52 C53 1.383(4) . ? C52 C57 1.390(4) . ? C53 C54 1.378(5) . ? C54 C55 1.381(4) . ? C55 C56 1.370(4) . ? C56 C57 1.391(4) . ? N101 C105 1.337(3) . ? N101 C101 1.343(3) . ? C101 C102 1.384(4) . ? C102 C103 1.377(4) . ? C103 C104 1.392(4) . ? C104 C105 1.380(4) . ? O1M C1M 1.44(2) 3_665 ? O1M C1M 1.44(2) 2_655 ? O1M C1M 1.44(2) . ? C1M C1M 1.25(3) 2_655 ? C1M C1M 1.25(3) 3_665 ? 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 Cu1 O4 89.73(8) . . ? O1 Cu1 O3 167.97(7) . . ? O4 Cu1 O3 89.55(8) . . ? O1 Cu1 O2 89.14(8) . . ? O4 Cu1 O2 167.90(7) . . ? O3 Cu1 O2 89.06(8) . . ? O1 Cu1 N101 100.62(7) . . ? O4 Cu1 N101 94.95(8) . . ? O3 Cu1 N101 91.40(7) . . ? O2 Cu1 N101 97.10(8) . . ? O1 Cu1 Cu1 86.06(5) . 4_657 ? O4 Cu1 Cu1 79.10(5) . 4_657 ? O3 Cu1 Cu1 82.01(5) . 4_657 ? O2 Cu1 Cu1 88.80(5) . 4_657 ? N101 Cu1 Cu1 171.11(6) . 4_657 ? C17 O1 Cu1 120.83(16) . . ? C21 O2 Cu1 117.08(16) . . ? C17 O3 Cu1 124.92(16) 4_657 . ? C21 O4 Cu1 129.30(16) 4_657 . ? C16 C11 C12 119.9(2) . . ? C16 C11 C17 119.8(2) . . ? C12 C11 C17 120.3(2) . . ? C13 C12 C11 119.8(2) . . ? C12 C13 C14 120.6(2) . . ? C12 C13 C21 117.5(2) . 5_667 ? C14 C13 C21 121.8(2) . 5_667 ? C15 C14 C13 119.0(2) . . ? O51 C15 C14 125.8(2) . . ? O51 C15 C16 113.7(2) . . ? C14 C15 C16 120.4(2) . . ? C11 C16 C15 120.1(2) . . ? O3 C17 O1 126.0(2) 4_657 . ? O3 C17 C11 117.1(2) 4_657 . ? O1 C17 C11 116.9(2) . . ? O4 C21 O2 125.6(2) 4_657 . ? O4 C21 C13 116.4(2) 4_657 6_547 ? O2 C21 C13 118.0(2) . 6_547 ? C15 O51 C51 119.8(2) . . ? O51 C51 C52 103.8(2) . . ? C53 C52 C57 118.3(3) . . ? C53 C52 C51 120.5(3) . . ? C57 C52 C51 120.8(3) . . ? C54 C53 C52 121.0(3) . . ? C53 C54 C55 120.5(3) . . ? C56 C55 C54 119.3(3) . . ? C55 C56 C57 120.6(3) . . ? C52 C57 C56 120.4(3) . . ? C105 N101 C101 117.5(2) . . ? C105 N101 Cu1 120.78(16) . . ? C101 N101 Cu1 120.84(18) . . ? N101 C101 C102 122.7(3) . . ? C103 C102 C101 119.3(3) . . ? C102 C103 C104 118.5(3) . . ? C105 C104 C103 118.5(3) . . ? N101 C105 C104 123.4(2) . . ? C1M O1M C1M 51.7(15) 3_665 2_655 ? C1M O1M C1M 51.7(15) 3_665 . ? C1M O1M C1M 51.7(15) 2_655 . ? C1M C1M C1M 60.000(11) 2_655 3_665 ? C1M C1M O1M 64.1(7) 2_655 . ? C1M C1M O1M 64.1(7) 3_665 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O4 Cu1 O1 C17 -79.13(19) . . . . ? O3 Cu1 O1 C17 7.4(5) . . . . ? O2 Cu1 O1 C17 88.83(19) . . . . ? N101 Cu1 O1 C17 -174.11(18) . . . . ? Cu1 Cu1 O1 C17 -0.03(18) 4_657 . . . ? O1 Cu1 O2 C21 -88.37(18) . . . . ? O4 Cu1 O2 C21 -3.7(5) . . . . ? O3 Cu1 O2 C21 79.74(18) . . . . ? N101 Cu1 O2 C21 171.03(17) . . . . ? Cu1 Cu1 O2 C21 -2.29(17) 4_657 . . . ? O1 Cu1 O3 C17 -11.4(5) . . . 4_657 ? O4 Cu1 O3 C17 75.2(2) . . . 4_657 ? O2 Cu1 O3 C17 -92.8(2) . . . 4_657 ? N101 Cu1 O3 C17 170.1(2) . . . 4_657 ? Cu1 Cu1 O3 C17 -3.86(18) 4_657 . . 4_657 ? O1 Cu1 O4 C21 84.2(2) . . . 4_657 ? O3 Cu1 O4 C21 -83.8(2) . . . 4_657 ? O2 Cu1 O4 C21 -0.5(5) . . . 4_657 ? N101 Cu1 O4 C21 -175.2(2) . . . 4_657 ? Cu1 Cu1 O4 C21 -1.9(2) 4_657 . . 4_657 ? C16 C11 C12 C13 0.5(4) . . . . ? C17 C11 C12 C13 179.4(2) . . . . ? C11 C12 C13 C14 -0.9(4) . . . . ? C11 C12 C13 C21 176.5(2) . . . 5_667 ? C12 C13 C14 C15 0.1(4) . . . . ? C21 C13 C14 C15 -177.3(2) 5_667 . . . ? C13 C14 C15 O51 -179.1(3) . . . . ? C13 C14 C15 C16 1.2(4) . . . . ? C12 C11 C16 C15 0.8(4) . . . . ? C17 C11 C16 C15 -178.1(2) . . . . ? O51 C15 C16 C11 178.6(3) . . . . ? C14 C15 C16 C11 -1.7(4) . . . . ? Cu1 O1 C17 O3 3.1(3) . . . 4_657 ? Cu1 O1 C17 C11 -176.12(15) . . . . ? C16 C11 C17 O3 -12.7(3) . . . 4_657 ? C12 C11 C17 O3 168.4(2) . . . 4_657 ? C16 C11 C17 O1 166.6(2) . . . . ? C12 C11 C17 O1 -12.4(3) . . . . ? Cu1 O2 C21 O4 4.5(3) . . . 4_657 ? Cu1 O2 C21 C13 -173.52(15) . . . 6_547 ? C14 C15 O51 C51 -17.2(5) . . . . ? C16 C15 O51 C51 162.5(3) . . . . ? C15 O51 C51 C52 -163.9(3) . . . . ? O51 C51 C52 C53 84.8(3) . . . . ? O51 C51 C52 C57 -87.9(3) . . . . ? C57 C52 C53 C54 0.3(5) . . . . ? C51 C52 C53 C54 -172.6(3) . . . . ? C52 C53 C54 C55 -0.2(5) . . . . ? C53 C54 C55 C56 -0.1(5) . . . . ? C54 C55 C56 C57 0.3(5) . . . . ? C53 C52 C57 C56 -0.1(5) . . . . ? C51 C52 C57 C56 172.8(3) . . . . ? C55 C56 C57 C52 -0.2(5) . . . . ? O1 Cu1 N101 C105 -110.66(19) . . . . ? O4 Cu1 N101 C105 158.68(18) . . . . ? O3 Cu1 N101 C105 69.02(19) . . . . ? O2 Cu1 N101 C105 -20.21(19) . . . . ? Cu1 Cu1 N101 C105 111.0(4) 4_657 . . . ? O1 Cu1 N101 C101 80.1(2) . . . . ? O4 Cu1 N101 C101 -10.6(2) . . . . ? O3 Cu1 N101 C101 -100.2(2) . . . . ? O2 Cu1 N101 C101 170.54(19) . . . . ? Cu1 Cu1 N101 C101 -58.2(5) 4_657 . . . ? C105 N101 C101 C102 -0.4(4) . . . . ? Cu1 N101 C101 C102 169.1(2) . . . . ? N101 C101 C102 C103 0.2(4) . . . . ? C101 C102 C103 C104 -0.3(4) . . . . ? C102 C103 C104 C105 0.6(4) . . . . ? C101 N101 C105 C104 0.8(4) . . . . ? Cu1 N101 C105 C104 -168.8(2) . . . . ? C103 C104 C105 N101 -0.9(4) . . . . ? C1M O1M C1M C1M -67.5(5) 3_665 . . 2_655 ? C1M O1M C1M C1M 67.5(5) 2_655 . . 3_665 ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 0.604 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.112