Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_section_title ; A chiral trianglular coordination complex derived from (S,S)-2,3-dimethoxy-di-4-(2'-carboxyl-5'-pyridyl)phenyl butane and Cu(II) by Self-assembly ; _publ_contact_author_name 'Nakcheol Jeong' _publ_contact_author_address ; Department of Chemistry Korea University Asan Science Building 310 Seoul 136-701 SOUTH KOREA ; _publ_contact_author_email njeong@korea.ac.kr _publ_contact_author_fax '+82 2 3290 3121' _publ_contact_author_phone '+82 2 3290 3161' loop_ _publ_author_name 'Kyung Seok Jeong.' 'Sun Young Kim.' 'Youjin Oh.' 'Jaheon Kim.' ; Nakcheol Jeong ; data_triangle _database_code_depnum_ccdc_archive 'CCDC 297328' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C93 H97 Cu3 N9 O26' _chemical_formula_weight 1947.42 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 R3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 25.2840(3) _cell_length_b 25.2840(3) _cell_length_c 12.1961(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 6752.2(2) _cell_formula_units_Z 3 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'rhombic block' _exptl_crystal_colour blue _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3039 _exptl_absorpt_coefficient_mu 0.786 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.8338 _exptl_absorpt_correction_T_max 0.9544 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 44222 _diffrn_reflns_av_R_equivalents 0.0804 _diffrn_reflns_av_sigmaI/netI 0.0847 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 28.29 _reflns_number_total 7377 _reflns_number_gt 4598 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP' _computing_publication_material 'Bruekr XCIF' _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^)+(0.0815P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.002(16) _refine_ls_number_reflns 7377 _refine_ls_number_parameters 379 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0984 _refine_ls_R_factor_gt 0.0590 _refine_ls_wR_factor_ref 0.1598 _refine_ls_wR_factor_gt 0.1464 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.29098(3) 0.12580(3) 0.14758(5) 0.05481(19) Uani 1 1 d . . . N1 N -0.0402(2) 0.18408(19) 0.1525(4) 0.0608(12) Uani 1 1 d . . . N2 N 0.35162(17) 0.21207(19) 0.1670(3) 0.0475(9) Uani 1 1 d . . . O1 O 0.2555(3) 0.5320(2) 0.2149(6) 0.124(3) Uani 1 1 d . . . O2 O 0.3698(3) 0.56522(18) 0.1439(6) 0.164(4) Uani 1 1 d . . . O3 O -0.14335(19) 0.08201(19) 0.1312(5) 0.0991(18) Uani 1 1 d . . . O4 O -0.0982(2) 0.0254(2) 0.1202(8) 0.152(3) Uani 1 1 d . . . O5 O 0.35695(16) 0.11292(18) 0.1977(3) 0.0568(8) Uani 1 1 d . . . O6 O 0.45786(19) 0.1639(2) 0.2266(4) 0.0871(13) Uani 1 1 d . . . C1 C 0.2745(4) 0.4881(2) 0.2205(7) 0.087(2) Uani 1 1 d . . . H1A H 0.2939 0.4911 0.2933 0.105 Uiso 1 1 calc R . . C2 C 0.2216(3) 0.4242(2) 0.2055(4) 0.0521(12) Uani 1 1 d . . . C3 C 0.1773(3) 0.4124(2) 0.1282(4) 0.0543(13) Uani 1 1 d . . . H3A H 0.1805 0.4449 0.0843 0.065 Uiso 1 1 calc R . . C4 C 0.1284(2) 0.3541(2) 0.1133(4) 0.0472(11) Uani 1 1 d . . . H4A H 0.0974 0.3474 0.0619 0.057 Uiso 1 1 calc R . . C5 C 0.1241(2) 0.3052(2) 0.1726(4) 0.0508(12) Uani 1 1 d . . . C6 C 0.1698(2) 0.3159(2) 0.2463(4) 0.0572(13) Uani 1 1 d . . . H6A H 0.1683 0.2828 0.2857 0.069 Uiso 1 1 calc R . . C7 C 0.2178(3) 0.3747(2) 0.2632(4) 0.0559(12) Uani 1 1 d . . . H7A H 0.2487 0.3815 0.3149 0.067 Uiso 1 1 calc R . . C8 C 0.0690(3) 0.2437(2) 0.1610(5) 0.0595(14) Uani 1 1 d . . . C9 C 0.0719(3) 0.1901(2) 0.1523(6) 0.0769(19) Uani 1 1 d . . . H9A H 0.1104 0.1921 0.1533 0.092 Uiso 1 1 calc R . . C10 C 0.0197(3) 0.1349(3) 0.1423(7) 0.090(2) Uani 1 1 d . . . H10A H 0.0216 0.0985 0.1354 0.108 Uiso 1 1 calc R . . C11 C -0.0355(3) 0.1327(2) 0.1423(6) 0.0762(19) Uani 1 1 d . . . C12 C 0.0106(2) 0.2371(2) 0.1595(4) 0.0507(12) Uani 1 1 d . . . H12A H 0.0074 0.2729 0.1639 0.061 Uiso 1 1 calc R . . C13 C -0.0971(3) 0.0750(3) 0.1301(9) 0.105(3) Uani 1 1 d . . . C14 C 0.2215(7) 0.5297(6) 0.3086(11) 0.209(8) Uani 1 1 d . . . H14A H 0.2075 0.5593 0.3005 0.314 Uiso 1 1 calc R . . H14B H 0.2473 0.5398 0.3739 0.314 Uiso 1 1 calc R . . H14C H 0.1861 0.4886 0.3162 0.314 Uiso 1 1 calc R . . C15 C 0.3237(3) 0.5040(2) 0.1263(7) 0.089(3) Uani 1 1 d . . . H15A H 0.3041 0.5009 0.0536 0.107 Uiso 1 1 calc R . . C16 C 0.3462(2) 0.4612(2) 0.1289(4) 0.0602(15) Uani 1 1 d . . . C17 C 0.3189(2) 0.4098(2) 0.0635(4) 0.0536(13) Uani 1 1 d . . . H17A H 0.2890 0.4049 0.0112 0.064 Uiso 1 1 calc R . . C18 C 0.3354(2) 0.3651(2) 0.0743(4) 0.0492(11) Uani 1 1 d . . . H18A H 0.3160 0.3299 0.0291 0.059 Uiso 1 1 calc R . . C19 C 0.37953(19) 0.3704(2) 0.1498(3) 0.0450(11) Uani 1 1 d . . . C20 C 0.40863(19) 0.4248(2) 0.2103(4) 0.0507(12) Uani 1 1 d . . . H20A H 0.4409 0.4315 0.2586 0.061 Uiso 1 1 calc R . . C21 C 0.3919(2) 0.4682(2) 0.2019(4) 0.0534(13) Uani 1 1 d . . . H21A H 0.4117 0.5038 0.2463 0.064 Uiso 1 1 calc R . . C22 C 0.3917(2) 0.3210(2) 0.1668(3) 0.0476(11) Uani 1 1 d . . . C23 C 0.4478(2) 0.3281(3) 0.1985(4) 0.0563(13) Uani 1 1 d . . . H23A H 0.4815 0.3679 0.2105 0.068 Uiso 1 1 calc R . . C24 C 0.4550(2) 0.2775(3) 0.2127(4) 0.0625(14) Uani 1 1 d . . . H24A H 0.4936 0.2827 0.2328 0.075 Uiso 1 1 calc R . . C25 C 0.4070(2) 0.2213(3) 0.1977(4) 0.0542(12) Uani 1 1 d . . . C26 C 0.3446(2) 0.2604(2) 0.1548(4) 0.0483(11) Uani 1 1 d . . . H26A H 0.3051 0.2534 0.1367 0.058 Uiso 1 1 calc R . . C27 C 0.4086(2) 0.1617(3) 0.2098(4) 0.0592(13) Uani 1 1 d . . . C28 C 0.3832(4) 0.6033(4) 0.0685(8) 0.134(4) Uani 1 1 d . . . H28A H 0.4147 0.6436 0.0942 0.161 Uiso 1 1 calc R . . H28B H 0.3468 0.6050 0.0469 0.161 Uiso 1 1 calc R . . H28C H 0.3987 0.5912 0.0054 0.161 Uiso 1 1 calc R . . O1S O 0.3212(2) 0.12626(17) -0.0235(3) 0.0762(12) Uani 1 1 d . . . N1S N 0.3332(4) 0.0852(2) -0.1793(4) 0.097(2) Uani 1 1 d . . . C1S C 0.2980(4) 0.0879(3) -0.0977(5) 0.092(2) Uani 1 1 d . . . H1SA H 0.2553 0.0600 -0.0974 0.110 Uiso 1 1 calc R . . C2S C 0.3970(5) 0.1289(4) -0.1894(7) 0.106(3) Uani 1 1 d . . . H2SA H 0.4102 0.1566 -0.1263 0.127 Uiso 1 1 calc R . . H2SB H 0.4041 0.1524 -0.2570 0.127 Uiso 1 1 calc R . . H2SC H 0.4203 0.1074 -0.1917 0.127 Uiso 1 1 calc R . . C3S C 0.3035(5) 0.0407(3) -0.2656(5) 0.124(4) Uani 1 1 d . . . H3SA H 0.2598 0.0160 -0.2497 0.149 Uiso 1 1 calc R . . H3SB H 0.3214 0.0142 -0.2697 0.149 Uiso 1 1 calc R . . H3SC H 0.3093 0.0618 -0.3357 0.149 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 0.0474(3) 0.0594(4) 0.0654(4) -0.0245(3) -0.0076(3) 0.0325(3) N1 0.065(3) 0.049(2) 0.077(3) 0.027(2) 0.030(2) 0.035(2) N2 0.045(2) 0.066(3) 0.040(2) -0.0135(18) -0.0002(16) 0.034(2) O1 0.177(5) 0.059(3) 0.169(5) -0.066(3) -0.117(5) 0.085(3) O2 0.147(5) 0.026(2) 0.245(7) 0.029(3) -0.152(5) -0.011(3) O3 0.056(2) 0.050(2) 0.196(6) 0.033(3) 0.051(3) 0.031(2) O4 0.067(3) 0.034(2) 0.354(10) 0.042(4) 0.056(5) 0.024(2) O5 0.056(2) 0.079(2) 0.0463(18) 0.0082(17) 0.0077(16) 0.042(2) O6 0.063(2) 0.103(3) 0.107(3) 0.028(3) -0.011(2) 0.050(2) C1 0.119(6) 0.038(3) 0.114(5) -0.033(3) -0.081(5) 0.046(3) C2 0.069(3) 0.042(3) 0.057(3) -0.010(2) -0.018(2) 0.037(3) C3 0.076(3) 0.029(2) 0.052(3) 0.0013(19) -0.026(2) 0.022(2) C4 0.060(3) 0.041(2) 0.044(2) -0.0012(19) -0.006(2) 0.027(2) C5 0.056(3) 0.047(3) 0.057(3) 0.012(2) 0.017(2) 0.032(2) C6 0.056(3) 0.059(3) 0.075(4) 0.022(3) 0.014(3) 0.042(3) C7 0.070(3) 0.065(3) 0.055(3) 0.006(2) -0.002(2) 0.050(3) C8 0.070(3) 0.052(3) 0.072(4) 0.026(3) 0.027(3) 0.043(3) C9 0.067(4) 0.040(3) 0.135(6) 0.030(3) 0.033(3) 0.035(3) C10 0.081(4) 0.045(3) 0.156(7) 0.032(4) 0.047(4) 0.040(3) C11 0.057(3) 0.043(3) 0.138(6) 0.033(3) 0.045(3) 0.032(3) C12 0.061(3) 0.040(3) 0.060(3) 0.014(2) 0.020(2) 0.032(2) C13 0.070(4) 0.028(3) 0.203(9) 0.032(4) 0.050(5) 0.015(3) C14 0.349(19) 0.201(12) 0.206(12) -0.156(11) -0.177(13) 0.234(14) C15 0.084(5) 0.027(3) 0.110(6) 0.009(3) -0.069(4) -0.008(3) C16 0.042(3) 0.038(3) 0.063(3) 0.018(2) -0.022(2) -0.008(2) C17 0.033(2) 0.055(3) 0.049(3) 0.003(2) -0.014(2) 0.004(2) C18 0.034(2) 0.066(3) 0.036(2) -0.008(2) -0.0014(18) 0.017(2) C19 0.028(2) 0.065(3) 0.031(2) -0.002(2) 0.0026(17) 0.015(2) C20 0.027(2) 0.057(3) 0.042(2) 0.013(2) -0.0034(18) 0.002(2) C21 0.046(3) 0.035(2) 0.052(3) 0.010(2) -0.021(2) 0.000(2) C22 0.038(2) 0.058(3) 0.035(2) -0.004(2) 0.0077(18) 0.015(2) C23 0.033(2) 0.075(3) 0.048(3) 0.010(2) -0.003(2) 0.018(2) C24 0.037(3) 0.085(4) 0.059(3) 0.010(3) -0.009(2) 0.026(3) C25 0.049(3) 0.088(4) 0.033(2) 0.002(2) 0.001(2) 0.040(3) C26 0.033(2) 0.063(3) 0.043(2) -0.017(2) 0.0048(19) 0.020(2) C27 0.051(3) 0.081(4) 0.047(3) 0.014(3) 0.005(2) 0.034(3) C28 0.105(6) 0.060(5) 0.154(8) 0.001(5) 0.037(6) -0.022(4) O1S 0.128(4) 0.061(2) 0.052(2) -0.0143(18) -0.015(2) 0.056(2) N1S 0.207(8) 0.041(3) 0.043(3) 0.000(2) -0.010(4) 0.062(4) C1S 0.160(7) 0.041(3) 0.057(4) 0.005(3) -0.011(4) 0.038(4) C2S 0.174(9) 0.077(5) 0.095(5) 0.006(4) 0.000(5) 0.084(6) C3S 0.268(12) 0.050(3) 0.045(3) 0.005(3) 0.000(5) 0.071(5) _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 O3 1.930(4) 3 ? Cu1 O5 1.951(3) . ? Cu1 N2 1.955(4) . ? Cu1 N1 1.971(5) 3 ? Cu1 O1S 2.220(4) . ? N1 C12 1.315(7) . ? N1 C11 1.368(6) . ? N1 Cu1 1.971(5) 2 ? N2 C26 1.328(6) . ? N2 C25 1.352(6) . ? O1 C14 1.414(16) . ? O1 C1 1.414(7) . ? O2 C28 1.249(10) . ? O2 C15 1.413(6) . ? O3 C13 1.266(8) . ? O3 Cu1 1.930(4) 2 ? O4 C13 1.247(8) . ? O5 C27 1.280(6) . ? O6 C27 1.236(6) . ? C1 C2 1.507(8) . ? C1 C15 1.591(12) . ? C2 C3 1.377(7) . ? C2 C7 1.397(7) . ? C3 C4 1.384(7) . ? C4 C5 1.388(6) . ? C5 C6 1.381(7) . ? C5 C8 1.487(7) . ? C6 C7 1.387(8) . ? C8 C9 1.398(7) . ? C8 C12 1.402(7) . ? C9 C10 1.365(9) . ? C10 C11 1.368(9) . ? C11 C13 1.518(9) . ? C15 C16 1.454(10) . ? C16 C17 1.381(7) . ? C16 C21 1.398(7) . ? C17 C18 1.390(7) . ? C18 C19 1.401(6) . ? C19 C20 1.402(7) . ? C19 C22 1.443(7) . ? C20 C21 1.363(7) . ? C22 C23 1.394(7) . ? C22 C26 1.400(7) . ? C23 C24 1.389(8) . ? C24 C25 1.343(8) . ? C25 C27 1.534(8) . ? O1S C1S 1.239(7) . ? N1S C1S 1.358(10) . ? N1S C2S 1.433(11) . ? N1S C3S 1.446(8) . ? 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 O3 Cu1 O5 167.4(2) 3 . ? O3 Cu1 N2 92.34(17) 3 . ? O5 Cu1 N2 83.64(17) . . ? O3 Cu1 N1 83.89(18) 3 3 ? O5 Cu1 N1 98.10(17) . 3 ? N2 Cu1 N1 170.13(16) . 3 ? O3 Cu1 O1S 103.5(2) 3 . ? O5 Cu1 O1S 88.56(15) . . ? N2 Cu1 O1S 91.83(15) . . ? N1 Cu1 O1S 97.92(17) 3 . ? C12 N1 C11 118.1(5) . . ? C12 N1 Cu1 129.9(3) . 2 ? C11 N1 Cu1 111.9(4) . 2 ? C26 N2 C25 118.4(4) . . ? C26 N2 Cu1 128.5(3) . . ? C25 N2 Cu1 113.1(3) . . ? C14 O1 C1 111.5(7) . . ? C28 O2 C15 119.3(6) . . ? C13 O3 Cu1 115.3(4) . 2 ? C27 O5 Cu1 114.9(3) . . ? O1 C1 C2 111.6(5) . . ? O1 C1 C15 107.2(6) . . ? C2 C1 C15 110.3(5) . . ? C3 C2 C7 117.9(5) . . ? C3 C2 C1 120.3(4) . . ? C7 C2 C1 121.7(4) . . ? C2 C3 C4 121.2(4) . . ? C3 C4 C5 120.7(4) . . ? C6 C5 C4 118.7(5) . . ? C6 C5 C8 121.3(4) . . ? C4 C5 C8 119.8(5) . . ? C5 C6 C7 120.3(4) . . ? C6 C7 C2 121.1(5) . . ? C9 C8 C12 116.5(5) . . ? C9 C8 C5 123.1(5) . . ? C12 C8 C5 120.4(4) . . ? C10 C9 C8 120.4(6) . . ? C9 C10 C11 119.1(5) . . ? N1 C11 C10 122.1(6) . . ? N1 C11 C13 112.7(5) . . ? C10 C11 C13 125.1(5) . . ? N1 C12 C8 123.7(4) . . ? O4 C13 O3 125.7(6) . . ? O4 C13 C11 118.1(6) . . ? O3 C13 C11 116.2(5) . . ? O2 C15 C16 113.3(6) . . ? O2 C15 C1 106.3(7) . . ? C16 C15 C1 110.1(5) . . ? C17 C16 C21 118.6(5) . . ? C17 C16 C15 119.4(4) . . ? C21 C16 C15 121.8(5) . . ? C16 C17 C18 119.9(4) . . ? C17 C18 C19 122.2(4) . . ? C18 C19 C20 116.2(5) . . ? C18 C19 C22 121.2(4) . . ? C20 C19 C22 122.6(4) . . ? C21 C20 C19 121.9(4) . . ? C20 C21 C16 121.0(5) . . ? C23 C22 C26 115.1(5) . . ? C23 C22 C19 124.9(5) . . ? C26 C22 C19 120.0(4) . . ? C24 C23 C22 120.6(5) . . ? C25 C24 C23 119.6(5) . . ? C24 C25 N2 122.0(5) . . ? C24 C25 C27 125.0(5) . . ? N2 C25 C27 113.0(5) . . ? N2 C26 C22 124.3(4) . . ? O6 C27 O5 125.6(6) . . ? O6 C27 C25 119.6(5) . . ? O5 C27 C25 114.8(4) . . ? C1S O1S Cu1 131.0(5) . . ? C1S N1S C2S 122.5(6) . . ? C1S N1S C3S 118.3(8) . . ? C2S N1S C3S 118.9(8) . . ? O1S C1S N1S 120.6(8) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.433 _refine_diff_density_min -0.493 _refine_diff_density_rms 0.059 # SQUEEZE RESULTS (APPEND TO CIF) 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 1 0.000 0.000 -0.153 155.5 37.9 2 0.667 0.333 0.180 152.0 37.8 3 0.000 0.000 0.227 8.8 -0.1 4 0.333 0.667 0.513 155.8 37.8 5 0.667 0.333 0.560 8.4 -0.1 6 0.333 0.667 0.893 7.8 -0.1 _platon_squeeze_details ; ;