data_y898_1_0m_sq1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common MPAF-1 _chemical_melting_point Not measured _chemical_formula_moiety Cu6 O7 (C11H5O4N2)3 _chemical_formula_sum 'C33 H15 Cu6 N6 O19' _chemical_formula_weight 1180.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' -0.0001 0.0005 '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' 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.2468 0.4709 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Fm-3m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -z, y' 'x, -y, -z' 'x, z, -y' 'z, y, -x' '-x, y, -z' '-z, y, x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' 'y, x, -z' '-y, -x, -z' '-x, z, y' '-x, -z, -y' 'z, -y, x' '-z, -y, -x' 'x, y+1/2, z+1/2' '-y, x+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'y, -x+1/2, z+1/2' 'x, -z+1/2, y+1/2' 'x, -y+1/2, -z+1/2' 'x, z+1/2, -y+1/2' 'z, y+1/2, -x+1/2' '-x, y+1/2, -z+1/2' '-z, y+1/2, x+1/2' 'z, x+1/2, y+1/2' 'y, z+1/2, x+1/2' '-y, -z+1/2, x+1/2' 'z, -x+1/2, -y+1/2' '-y, z+1/2, -x+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, -z+1/2, -x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'z, -y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-y+1/2, x, z+1/2' '-x+1/2, -y, z+1/2' 'y+1/2, -x, z+1/2' 'x+1/2, -z, y+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, z, -y+1/2' 'z+1/2, y, -x+1/2' '-x+1/2, y, -z+1/2' '-z+1/2, y, x+1/2' 'z+1/2, x, y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, -z, x+1/2' 'z+1/2, -x, -y+1/2' '-y+1/2, z, -x+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, -z, -x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-y+1/2, x+1/2, z' '-x+1/2, -y+1/2, z' 'y+1/2, -x+1/2, z' 'x+1/2, -z+1/2, y' 'x+1/2, -y+1/2, -z' 'x+1/2, z+1/2, -y' 'z+1/2, y+1/2, -x' '-x+1/2, y+1/2, -z' '-z+1/2, y+1/2, x' 'z+1/2, x+1/2, y' 'y+1/2, z+1/2, x' '-y+1/2, -z+1/2, x' 'z+1/2, -x+1/2, -y' '-y+1/2, z+1/2, -x' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, -z+1/2, -x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'z+1/2, -y+1/2, x' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, z, -y' '-x, y, z' '-x, -z, y' '-z, -y, x' 'x, -y, z' 'z, -y, -x' '-z, -x, -y' '-y, -z, -x' 'y, z, -x' '-z, x, y' 'y, -z, x' 'z, x, -y' 'z, -x, y' '-y, z, x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' '-x, -y+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' 'x, y+1/2, -z+1/2' '-y, x+1/2, -z+1/2' '-x, z+1/2, -y+1/2' '-x, y+1/2, z+1/2' '-x, -z+1/2, y+1/2' '-z, -y+1/2, x+1/2' 'x, -y+1/2, z+1/2' 'z, -y+1/2, -x+1/2' '-z, -x+1/2, -y+1/2' '-y, -z+1/2, -x+1/2' 'y, z+1/2, -x+1/2' '-z, x+1/2, y+1/2' 'y, -z+1/2, x+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, z+1/2, x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-z, y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'y+1/2, -x, -z+1/2' 'x+1/2, y, -z+1/2' '-y+1/2, x, -z+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, y, z+1/2' '-x+1/2, -z, y+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, -y, z+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, -x, -y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, z, -x+1/2' '-z+1/2, x, y+1/2' 'y+1/2, -z, x+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, z, x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'y+1/2, -x+1/2, -z' 'x+1/2, y+1/2, -z' '-y+1/2, x+1/2, -z' '-x+1/2, z+1/2, -y' '-x+1/2, y+1/2, z' '-x+1/2, -z+1/2, y' '-z+1/2, -y+1/2, x' 'x+1/2, -y+1/2, z' 'z+1/2, -y+1/2, -x' '-z+1/2, -x+1/2, -y' '-y+1/2, -z+1/2, -x' 'y+1/2, z+1/2, -x' '-z+1/2, x+1/2, y' 'y+1/2, -z+1/2, x' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, z+1/2, x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-z+1/2, y+1/2, -x' 'z+1/2, y+1/2, x' _cell_length_a 44.588(3) _cell_length_b 44.588(3) _cell_length_c 44.588(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 88647(12) _cell_formula_units_Z 32 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description polyhedron _exptl_crystal_colour green _exptl_crystal_size_max 0.01 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.708 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 18592 _exptl_absorpt_coefficient_mu 0.243 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9976 _exptl_absorpt_correction_T_max 0.9976 _exptl_absorpt_process_details 'SADABS; (Sheldrick, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.41328 _diffrn_radiation_type 'synchrotron' _diffrn_radiation_source 'synchrotron' _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'BRUKER SMART APEXII CCD' _diffrn_measurement_method 'phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 136927 _diffrn_reflns_av_R_equivalents 0.0914 _diffrn_reflns_av_sigmaI/netI 0.0286 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_h_max 59 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 59 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 58 _diffrn_reflns_theta_min 0.75 _diffrn_reflns_theta_max 15.99 _reflns_number_total 5260 _reflns_number_gt 4481 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2010)' _computing_cell_refinement 'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material 'APEX2 (Bruker, 2010)' _publ_section_references ; Bruker AXS. (2010). APEX2 Bruker AXS, Inc. Madison, Wisconsin, USA. Bruker AXS. (2009). SAINT Bruker AXS, Inc. Madison, Wisconsin, USA. Sheldrick, G. M. (2008). SADABS. University of G\"ottingen, Germany. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; _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^)+(0.1489P)^2^+155.2668P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5260 _refine_ls_number_parameters 170 _refine_ls_number_restraints 98 _refine_ls_R_factor_all 0.0751 _refine_ls_R_factor_gt 0.0674 _refine_ls_wR_factor_ref 0.2133 _refine_ls_wR_factor_gt 0.2084 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.181 _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 0.332247(9) 0.0000 0.167753(9) 0.0192(2) Uani 1 4 d S . . Cu2 Cu 0.374137(9) 0.0000 0.125863(9) 0.0206(2) Uani 1 4 d S . . O5 O 0.29855(7) 0.0000 0.20145(7) 0.0503(13) Uani 1 4 d S . . O7 O 0.35738(5) -0.03082(5) 0.18628(5) 0.0372(5) Uani 1 1 d . . . C6 C 0.42107(7) -0.07893(7) 0.17641(9) 0.0320(9) Uani 1 2 d S A . H6 H 0.4279 -0.0721 0.1574 0.038 Uiso 1 2 calc SR . . C7 C 0.39709(7) -0.06481(7) 0.19025(7) 0.0353(7) Uani 1 1 d . . . C11 C 0.38087(7) -0.04026(6) 0.17460(7) 0.0287(6) Uani 1 1 d . A . Cu3A Cu 0.33901(8) -0.10843(9) 0.33901(8) 0.1075(14) Uani 0.637(8) 2 d SPU A 1 C8B C 0.3962(4) -0.1038(4) 0.2269(5) 0.047(5) Uani 0.363(8) 2 d SPU A 2 C9B C 0.3833(3) -0.0780(3) 0.2143(3) 0.023(2) Uani 0.363(8) 1 d PU A 2 H9B H 0.3653 -0.0699 0.2223 0.027 Uiso 0.363(8) 1 calc PR A 2 C12A C 0.3946(2) -0.1054(2) 0.2653(3) 0.051(3) Uani 0.637(8) 2 d SPU A 1 C15A C 0.37178(19) -0.0941(2) 0.2821(2) 0.063(2) Uani 0.637(8) 1 d PU A 1 H15A H 0.3595 -0.0777 0.2765 0.076 Uiso 0.637(8) 1 calc PR A 1 N20A N 0.36915(18) -0.10960(19) 0.30802(18) 0.074(3) Uani 0.637(8) 1 d PU A 1 O1 O 0.3277(2) -0.0632(3) 0.3277(2) 0.116(4) Uani 0.637(8) 2 d SPU A 1 O8 O 0.3582(3) -0.1418(3) 0.3582(3) 0.100(4) Uani 0.637(8) 6 d SPU A 1 Cu3B Cu 0.32430(19) -0.1256(2) 0.32430(19) 0.137(3) Uani 0.363(8) 2 d SPU A 2 C12B C 0.3855(3) -0.1145(3) 0.2559(4) 0.044(4) Uani 0.363(8) 2 d SPDU A 2 C15B C 0.3605(3) -0.1067(3) 0.2724(3) 0.059(4) Uani 0.363(8) 1 d PDU A 2 H15B H 0.3471 -0.0911 0.2667 0.070 Uiso 0.363(8) 1 calc PR A 2 N20B N 0.3572(3) -0.1228(3) 0.2962(3) 0.063(3) Uani 0.363(8) 1 d PDU A 2 O3 O 0.39242(5) -0.03080(5) 0.15070(5) 0.0370(5) Uani 1 1 d . . . O2 O 0.40798(9) 0.0072(3) 0.09202(9) 0.057(5) Uani 0.50 2 d SP . . O6 O 0.3070(4) -0.0845(4) 0.3070(4) 0.103(5) Uani 0.363(8) 2 d SPU . . O10 O 0.3346(4) -0.1654(4) 0.3346(4) 0.065(5) Uani 0.363(8) 6 d SPU . . C8A C 0.4034(2) -0.0966(2) 0.2343(2) 0.038(2) Uani 0.637(8) 2 d SPU A 1 C9A C 0.38994(18) -0.0731(2) 0.2208(2) 0.0369(19) Uani 0.637(8) 1 d PU A 1 H9A H 0.3755 -0.0618 0.2316 0.044 Uiso 0.637(8) 1 calc PR A 1 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 0.0216(2) 0.0143(3) 0.0216(2) 0.000 0.0101(2) 0.000 Cu2 0.0229(2) 0.0162(3) 0.0229(2) 0.000 0.0098(2) 0.000 O5 0.0414(17) 0.068(3) 0.0414(17) 0.000 0.030(2) 0.000 O7 0.0402(12) 0.0345(11) 0.0368(11) 0.0173(9) 0.0158(9) 0.0194(9) C6 0.0322(12) 0.0322(12) 0.032(2) 0.0114(12) 0.0114(12) 0.0116(16) C7 0.0362(15) 0.0308(14) 0.0388(16) 0.0141(12) 0.0135(12) 0.0128(12) C11 0.0334(14) 0.0236(12) 0.0292(13) 0.0044(10) 0.0057(11) 0.0062(11) Cu3A 0.1023(15) 0.118(2) 0.1023(15) 0.0854(15) 0.0845(15) 0.0854(15) C8B 0.047(6) 0.047(6) 0.045(9) 0.019(5) 0.019(5) 0.017(7) C9B 0.020(4) 0.021(4) 0.027(4) 0.009(3) 0.004(3) 0.013(3) C12A 0.052(3) 0.052(3) 0.049(5) 0.020(3) 0.020(3) 0.019(4) C15A 0.062(4) 0.066(5) 0.062(5) 0.040(4) 0.036(4) 0.035(4) N20A 0.069(4) 0.077(5) 0.077(5) 0.051(4) 0.045(4) 0.044(4) O1 0.111(5) 0.127(7) 0.111(5) 0.055(5) 0.090(5) 0.055(5) O8 0.100(4) 0.100(4) 0.100(4) 0.065(5) 0.065(5) 0.065(5) Cu3B 0.133(4) 0.145(5) 0.133(4) 0.089(4) 0.108(4) 0.089(4) C12B 0.045(5) 0.045(5) 0.042(7) 0.018(4) 0.018(4) 0.013(6) C15B 0.070(7) 0.059(7) 0.047(6) 0.029(5) 0.041(5) 0.034(6) N20B 0.058(6) 0.074(7) 0.057(6) 0.044(5) 0.039(5) 0.039(5) O3 0.0428(12) 0.0349(11) 0.0332(11) 0.0144(9) 0.0149(9) 0.0190(9) O2 0.0318(18) 0.106(15) 0.0318(18) -0.002(2) 0.017(2) 0.002(2) O6 0.091(6) 0.128(10) 0.091(6) 0.035(6) 0.060(7) 0.035(6) O10 0.065(5) 0.065(5) 0.065(5) 0.038(5) 0.038(5) 0.038(5) C8A 0.041(3) 0.041(3) 0.033(5) 0.018(3) 0.018(3) 0.018(4) C9A 0.031(3) 0.037(3) 0.042(4) 0.009(3) 0.010(3) 0.000(2) _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 O7 1.956(2) 105 ? Cu1 O7 1.956(2) 167 ? Cu1 O7 1.956(2) . ? Cu1 O7 1.956(2) 72 ? Cu1 O5 2.125(4) . ? Cu1 Cu2 2.6415(8) . ? Cu2 O3 1.944(2) 105 ? Cu2 O3 1.944(2) . ? Cu2 O3 1.9437(19) 167 ? Cu2 O3 1.944(2) 72 ? Cu2 O2 2.158(6) 105 ? Cu2 O2 2.158(6) . ? O7 C11 1.243(3) . ? C6 C7 1.386(3) 188_545 ? C6 C7 1.386(3) . ? C6 H6 0.9500 . ? C7 C9B 1.370(13) . ? C7 C9A 1.448(9) . ? C7 C11 1.486(4) . ? C11 O3 1.256(3) . ? Cu3A O8 1.918(2) . ? Cu3A N20A 1.928(6) 120 ? Cu3A N20A 1.928(6) . ? Cu3A O1 2.137(10) . ? Cu3A O6 2.281(18) . ? C8B C9B 1.403(16) 188_545 ? C8B C9B 1.403(16) . ? C8B C12B 1.46(3) . ? C9B H9B 0.9500 . ? C12A C15A 1.361(9) 188_545 ? C12A C15A 1.361(9) . ? C12A C8A 1.488(14) . ? C15A N20A 1.350(9) . ? C15A H15A 0.9500 . ? N20A N20A 1.340(13) 188_545 ? O1 O6 1.61(2) . ? O8 Cu3A 1.918(2) 84_545 ? O8 Cu3A 1.918(2) 35_545 ? Cu3B O10 1.890(9) . ? Cu3B N20B 1.935(10) 120 ? Cu3B N20B 1.935(10) . ? Cu3B O6 2.131(17) . ? C12B C15B 1.377(16) 188_545 ? C12B C15B 1.377(16) . ? C15B N20B 1.290(15) . ? C15B H15B 0.9500 . ? N20B N20B 1.26(2) 188_545 ? O2 O2 0.64(3) 105 ? O10 Cu3B 1.890(9) 35_545 ? O10 Cu3B 1.890(9) 84_545 ? C8A C9A 1.349(11) 188_545 ? C8A C9A 1.349(11) . ? C9A H9A 0.9500 . ? 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 O7 Cu1 O7 167.77(12) 105 167 ? O7 Cu1 O7 89.24(16) 105 . ? O7 Cu1 O7 89.46(16) 167 . ? O7 Cu1 O7 89.46(16) 105 72 ? O7 Cu1 O7 89.24(16) 167 72 ? O7 Cu1 O7 167.77(12) . 72 ? O7 Cu1 O5 96.11(6) 105 . ? O7 Cu1 O5 96.11(6) 167 . ? O7 Cu1 O5 96.11(6) . . ? O7 Cu1 O5 96.11(6) 72 . ? O7 Cu1 Cu2 83.89(6) 105 . ? O7 Cu1 Cu2 83.89(6) 167 . ? O7 Cu1 Cu2 83.89(6) . . ? O7 Cu1 Cu2 83.89(6) 72 . ? O5 Cu1 Cu2 180.00(11) . . ? O3 Cu2 O3 89.93(15) 105 . ? O3 Cu2 O3 167.78(12) 105 167 ? O3 Cu2 O3 88.77(15) . 167 ? O3 Cu2 O3 88.77(15) 105 72 ? O3 Cu2 O3 167.78(12) . 72 ? O3 Cu2 O3 89.93(15) 167 72 ? O3 Cu2 O2 102.1(3) 105 105 ? O3 Cu2 O2 90.0(3) . 105 ? O3 Cu2 O2 90.0(3) 167 105 ? O3 Cu2 O2 102.1(3) 72 105 ? O3 Cu2 O2 90.0(3) 105 . ? O3 Cu2 O2 102.1(3) . . ? O3 Cu2 O2 102.1(3) 167 . ? O3 Cu2 O2 90.0(3) 72 . ? O2 Cu2 O2 17.1(7) 105 . ? O3 Cu2 Cu1 83.89(6) 105 . ? O3 Cu2 Cu1 83.89(6) . . ? O3 Cu2 Cu1 83.89(6) 167 . ? O3 Cu2 Cu1 83.89(6) 72 . ? O2 Cu2 Cu1 171.5(4) 105 . ? O2 Cu2 Cu1 171.5(4) . . ? C11 O7 Cu1 122.93(19) . . ? C7 C6 C7 120.2(4) 188_545 . ? C7 C6 H6 119.9 188_545 . ? C7 C6 H6 119.9 . . ? C9B C7 C6 120.0(5) . . ? C6 C7 C9A 118.2(4) . . ? C9B C7 C11 117.8(5) . . ? C6 C7 C11 120.0(3) . . ? C9A C7 C11 121.5(4) . . ? O7 C11 O3 125.9(3) . . ? O7 C11 C7 117.6(2) . . ? O3 C11 C7 116.5(2) . . ? O8 Cu3A N20A 89.31(19) . 120 ? O8 Cu3A N20A 89.31(19) . . ? N20A Cu3A N20A 176.5(6) 120 . ? O8 Cu3A O1 160.3(8) . . ? N20A Cu3A O1 91.2(2) 120 . ? N20A Cu3A O1 91.2(2) . . ? O8 Cu3A O6 157.1(9) . . ? N20A Cu3A O6 90.0(2) 120 . ? N20A Cu3A O6 90.0(2) . . ? O1 Cu3A O6 42.6(6) . . ? C9B C8B C9B 120.8(19) 188_545 . ? C9B C8B C12B 119.2(10) 188_545 . ? C9B C8B C12B 119.2(10) . . ? C7 C9B C8B 118.8(12) . . ? C7 C9B H9B 120.6 . . ? C8B C9B H9B 120.6 . . ? C15A C12A C15A 104.4(9) 188_545 . ? C15A C12A C8A 127.7(5) 188_545 . ? C15A C12A C8A 127.7(5) . . ? N20A C15A C12A 110.3(6) . . ? N20A C15A H15A 124.8 . . ? C12A C15A H15A 124.8 . . ? N20A N20A C15A 107.5(4) 188_545 . ? N20A N20A Cu3A 120.79(19) 188_545 . ? C15A N20A Cu3A 131.2(5) . . ? O6 O1 Cu3A 73.5(8) . . ? Cu3A O8 Cu3A 119.53(16) 84_545 35_545 ? Cu3A O8 Cu3A 119.53(16) 84_545 . ? Cu3A O8 Cu3A 119.53(16) 35_545 . ? O10 Cu3B N20B 91.9(3) . 120 ? O10 Cu3B N20B 91.9(3) . . ? N20B Cu3B N20B 168.3(10) 120 . ? O10 Cu3B O6 169.4(13) . . ? N20B Cu3B O6 89.1(3) 120 . ? N20B Cu3B O6 89.1(3) . . ? C15B C12B C15B 97.2(14) 188_545 . ? C15B C12B C8B 130.8(8) 188_545 . ? C15B C12B C8B 130.8(8) . . ? N20B C15B C12B 112.9(11) . . ? N20B C15B H15B 123.5 . . ? C12B C15B H15B 123.5 . . ? N20B N20B C15B 108.2(7) 188_545 . ? N20B N20B Cu3B 119.4(3) 188_545 . ? C15B N20B Cu3B 131.0(9) . . ? C11 O3 Cu2 123.28(19) . . ? O2 O2 Cu2 81.5(4) 105 . ? O1 O6 Cu3B 95.3(10) . . ? O1 O6 Cu3A 63.9(8) . . ? Cu3B O10 Cu3B 113.4(7) 35_545 84_545 ? Cu3B O10 Cu3B 113.4(7) 35_545 . ? Cu3B O10 Cu3B 113.4(7) 84_545 . ? C9A C8A C9A 119.5(11) 188_545 . ? C9A C8A C12A 120.1(5) 188_545 . ? C9A C8A C12A 120.1(5) . . ? C8A C9A C7 121.4(8) . . ? C8A C9A H9A 119.3 . . ? C7 C9A H9A 119.3 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 15.99 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.071 _refine_diff_density_min -0.920 _refine_diff_density_rms 0.122 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.005 -0.013 -0.006 61143 33973 ' ' _platon_squeeze_details ; ;