# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Daniel Leznoff' _publ_contact_author_address ; Department of Chemistry Simon Fraser University Burnaby BC V5A 1S6 CANADA ; _publ_contact_author_email DLEZNOFF@SFU.CA _publ_section_title ; A Paramagnetic Cu(I)/Cu(II)/Zn(II) Coordination Polymer with Multiple CN-Binding Modes and its Solid-State NMR Characterization ; loop_ _publ_author_name 'Daniel Leznoff' 'Pedro M. Aguiar' 'Raymond J. Batchelor' 'Scott Kroeker' 'Liang Ouyang.' data_CRYSTALS_cif _database_code_depnum_ccdc_archive 'CCDC 280718' _audit_creation_date 05-07-08 _audit_creation_method CRYSTALS_ver_12.80 _oxford_structure_analysis_title CU1A _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 8.5686(18) _cell_length_b 10.1532(18) _cell_length_c 10.9605(18) _cell_angle_alpha 88.276(15) _cell_angle_beta 84.002(16) _cell_angle_gamma 68.053(15) _cell_volume 879.6(3) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C10 H16 Cu3 N10 Zn1 # Dc = 2.01 Fooo = 526.00 Mu = 49.39 M = 532.32 # Found Formula = C10 H16 Cu3 N10 Zn1 # Dc = 2.01 FOOO = 526.00 Mu = 49.39 M = 532.32 _chemical_formula_sum 'C10 H16 Cu3 N10 Zn1' _chemical_formula_moiety 'C10 H16 Cu3 N10 Zn1' _chemical_compound_source ? _chemical_formula_weight 532.32 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 293 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_min ? _exptl_crystal_size_mid ? _exptl_crystal_size_max ? _exptl_crystal_density_diffrn 2.010 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 526 _exptl_absorpt_coefficient_mu 4.939 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 1.0000 _exptl_absorpt_correction_T_max 1.0000 _diffrn_measurement_device_type Unknown _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.70930 _diffrn_measurement_method \w/2\q _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 293 _diffrn_reflns_number 5151 _reflns_number_total 5151 _diffrn_reflns_av_R_equivalents 0.000 # Number of reflections with Friedels Law is 5151 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 5158 _diffrn_reflns_theta_min 2.158 _diffrn_reflns_theta_max 29.995 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 29.995 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _reflns_limit_h_min -11 _reflns_limit_h_max 12 _reflns_limit_k_min -14 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 15 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.55 _refine_diff_density_max 0.88 _refine_ls_number_reflns 3244 _refine_ls_number_restraints 0 _refine_ls_number_parameters 224 #_refine_ls_R_factor_ref 0.0387 _refine_ls_wR_factor_ref 0.0453 _refine_ls_goodness_of_fit_ref 1.2206 #_reflns_number_all 5151 _refine_ls_R_factor_all 0.0811 _refine_ls_wR_factor_all 0.0507 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.50u(I) _reflns_number_gt 3244 _refine_ls_R_factor_gt 0.0387 _refine_ls_wR_factor_gt 0.0453 _refine_ls_shift/su_max 0.000255 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(F^2^) + 0.03 + 0.00P] where P=p(6)*max(Fo^2^,0) + (1-p(6))Fc^2^ ; # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.29561(6) 0.41582(5) -0.76458(4) 0.0244 1.0000 Uani . . . . . . Cu1 Cu 0.0000 0.0000 -0.5000 0.0319 1.0000 Uani S . . . . . Cu2 Cu 0.0000 0.0000 0.0000 0.0328 1.0000 Uani S . . . . . Cu3 Cu 0.53226(7) 0.15737(7) -0.16293(5) 0.0331 1.0000 Uani . . . . . . Cu4 Cu 0.33397(7) 0.32504(6) -0.31947(5) 0.0285 1.0000 Uani . . . . . . N1 N 0.0687(5) 0.1671(4) -0.4964(4) 0.0352 1.0000 Uani . . . . . . N2 N -0.2304(5) 0.1443(4) -0.5234(4) 0.0326 1.0000 Uani . . . . . . N3 N 0.0808(6) 0.1588(5) -0.0423(4) 0.0484 1.0000 Uani . . . . . . N4 N -0.1951(5) 0.1484(4) 0.0932(4) 0.0387 1.0000 Uani . . . . . . N5 N 0.4204(5) 0.5459(4) -0.7656(4) 0.0340 1.0000 Uani . . . . . . N6 N 0.0487(5) 0.5185(4) -0.7623(4) 0.0358 1.0000 Uani . . . . . . N7 N 0.3759(5) 0.2917(4) -0.9098(3) 0.0327 1.0000 Uani . . . . . . N8 N 0.3358(5) 0.3283(4) -0.6026(3) 0.0330 1.0000 Uani . . . . . . N9 N 0.3357(6) 0.0187(5) -0.2932(4) 0.0479 1.0000 Uani . . . . . . N10 N 0.9099(6) 0.0112(5) -0.2532(5) 0.0524 1.0000 Uani . . . . . . C1 C -0.0831(7) 0.2980(5) -0.4856(5) 0.0426 1.0000 Uani . . . . . . C2 C -0.2127(7) 0.2793(5) -0.5584(5) 0.0417 1.0000 Uani . . . . . . C3 C -0.0167(8) 0.2806(6) 0.0398(6) 0.0538 1.0000 Uani . . . . . . C4 C -0.1926(8) 0.2891(6) 0.0602(6) 0.0555 1.0000 Uani . . . . . . C5 C 0.5017(6) 0.6077(5) -0.7438(4) 0.0304 1.0000 Uani . . . . . . C6 C -0.0942(6) 0.5766(5) -0.7413(4) 0.0303 1.0000 Uani . . . . . . C7 C 0.4304(6) 0.2338(5) -1.0015(4) 0.0318 1.0000 Uani . . . . . . C8 C 0.3467(5) 0.3188(5) -0.4988(4) 0.0291 1.0000 Uani . . . . . . C9 C 0.3880(6) 0.0985(5) -0.2679(4) 0.0330 1.0000 Uani . . . . . . C10 C 0.7712(6) 0.0642(5) -0.2138(4) 0.0327 1.0000 Uani . . . . . . H11 H -0.0557(7) 0.3762(5) -0.5159(5) 0.060(9) 1.0000 Uiso . . . . . . H12 H -0.1281(7) 0.3150(5) -0.4021(5) 0.060(9) 1.0000 Uiso . . . . . . H21 H -0.1745(7) 0.2759(5) -0.6432(5) 0.057(9) 1.0000 Uiso . . . . . . H22 H -0.3181(7) 0.3562(5) -0.5431(5) 0.057(9) 1.0000 Uiso . . . . . . H31 H -0.0124(8) 0.3657(6) 0.0039(6) 0.068(10) 1.0000 Uiso . . . . . . H32 H 0.0301(8) 0.2665(6) 0.1161(6) 0.068(10) 1.0000 Uiso . . . . . . H41 H -0.2524(8) 0.3557(6) 0.1240(6) 0.065(10) 1.0000 Uiso . . . . . . H42 H -0.2448(8) 0.3191(6) -0.0135(6) 0.065(10) 1.0000 Uiso . . . . . . H51 H 0.1358(5) 0.1688(4) -0.5684(4) 0.058(9) 1.0000 Uiso . . . . . . H52 H 0.1297(5) 0.1602(4) -0.4295(4) 0.058(9) 1.0000 Uiso . . . . . . H61 H -0.2768(5) 0.1136(4) -0.5845(4) 0.052(9) 1.0000 Uiso . . . . . . H62 H -0.3005(5) 0.1572(4) -0.4504(4) 0.052(9) 1.0000 Uiso . . . . . . H71 H 0.2069(6) 0.1244(5) -0.0252(4) 0.105(13) 1.0000 Uiso . . . . . . H72 H 0.0746(6) 0.1807(5) -0.1154(4) 0.105(13) 1.0000 Uiso . . . . . . H81 H -0.1762(5) 0.1341(4) 0.1875(4) 0.087(13) 1.0000 Uiso . . . . . . H82 H -0.2843(5) 0.1415(4) 0.0842(4) 0.087(13) 1.0000 Uiso . . . . . . 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 Zn1 0.0224(2) 0.0287(3) 0.0226(2) -0.00640(19) 0.00058(18) -0.0102(2) Cu1 0.0242(4) 0.0220(4) 0.0514(5) -0.0023(3) -0.0089(3) -0.0092(3) Cu2 0.0272(4) 0.0306(4) 0.0408(4) -0.0066(3) 0.0044(3) -0.0127(3) Cu3 0.0262(3) 0.0436(3) 0.0275(3) -0.0131(2) 0.0004(2) -0.0105(2) Cu4 0.0239(3) 0.0346(3) 0.0276(3) -0.0032(2) -0.0022(2) -0.0114(2) N1 0.033(2) 0.027(2) 0.050(2) -0.0011(17) -0.0094(18) -0.0144(17) N2 0.028(2) 0.029(2) 0.040(2) -0.0064(17) -0.0019(17) -0.0094(16) N3 0.054(3) 0.045(3) 0.053(3) -0.016(2) 0.020(2) -0.031(2) N4 0.028(2) 0.039(2) 0.044(2) -0.0046(19) 0.0039(18) -0.0094(18) N5 0.034(2) 0.035(2) 0.036(2) -0.0030(17) -0.0021(17) -0.0171(18) N6 0.027(2) 0.041(2) 0.037(2) -0.0085(18) -0.0038(17) -0.0103(18) N7 0.034(2) 0.036(2) 0.0290(19) -0.0104(16) 0.0002(16) -0.0144(18) N8 0.037(2) 0.033(2) 0.0277(19) 0.0004(16) -0.0020(16) -0.0117(17) N9 0.057(3) 0.047(3) 0.051(3) -0.010(2) -0.003(2) -0.032(2) N10 0.030(2) 0.059(3) 0.056(3) -0.008(2) 0.001(2) -0.004(2) C1 0.048(3) 0.028(2) 0.053(3) -0.008(2) -0.011(3) -0.013(2) C2 0.040(3) 0.026(2) 0.054(3) -0.001(2) -0.011(2) -0.005(2) C3 0.068(4) 0.041(3) 0.055(3) -0.014(3) 0.010(3) -0.027(3) C4 0.054(4) 0.035(3) 0.071(4) -0.006(3) 0.003(3) -0.011(3) C5 0.028(2) 0.030(2) 0.033(2) -0.0039(18) 0.0005(18) -0.0119(19) C6 0.028(2) 0.037(2) 0.029(2) -0.0040(18) -0.0024(18) -0.015(2) C7 0.028(2) 0.038(3) 0.030(2) -0.0099(19) -0.0025(18) -0.012(2) C8 0.025(2) 0.030(2) 0.034(2) -0.0027(19) -0.0034(18) -0.0113(18) C9 0.035(2) 0.035(2) 0.030(2) -0.0085(19) -0.0006(19) -0.014(2) C10 0.030(2) 0.037(3) 0.028(2) -0.0021(19) -0.0038(18) -0.008(2) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.464(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . N5 . 1.985(4) yes Zn1 . N6 . 1.976(4) yes Zn1 . N7 . 1.960(4) yes Zn1 . N8 . 1.966(4) yes Cu1 . N10 1_455 2.728(5) yes Cu1 . N10 2_654 2.728(5) yes Cu1 . N2 2_554 2.007(4) yes Cu1 . N1 2_554 1.995(4) yes Cu1 . C2 2_554 2.837(5) yes Cu1 . C1 2_554 2.843(5) yes Cu1 . N1 . 1.995(4) yes Cu1 . N2 . 2.007(4) yes Cu1 . C1 . 2.843(5) yes Cu1 . C2 . 2.837(5) yes Cu2 . N3 2_555 2.005(4) yes Cu2 . N4 2_555 1.990(4) yes Cu2 . C4 2_555 2.836(6) yes Cu2 . C3 2_555 2.844(5) yes Cu2 . N3 . 2.005(4) yes Cu2 . N4 . 1.990(4) yes Cu2 . C3 . 2.844(5) yes Cu2 . C4 . 2.836(6) yes Cu3 . C5 2_664 2.493(5) yes Cu3 . C7 1_556 1.936(4) yes Cu3 . Cu4 . 2.6458(10) yes Cu3 . C9 . 2.025(5) yes Cu3 . C10 . 1.935(5) yes Cu4 . C6 2_564 1.970(5) yes Cu4 . C5 2_664 1.970(5) yes Cu4 . C8 . 1.959(5) yes Cu4 . C9 . 2.237(5) yes N1 . C1 . 1.469(6) yes N1 . H51 . 0.93000(18) no N1 . H52 . 0.93000(17) no N2 . C2 . 1.470(6) yes N2 . H61 . 0.93000(15) no N2 . H62 . 0.93000(19) no N3 . C3 . 1.474(7) yes N3 . H71 . 1.0395(2) no N3 . H72 . 0.82671(14) no N4 . C4 . 1.471(7) yes N4 . H81 . 1.06009(18) no N4 . H82 . 0.80862(16) no N5 . C5 . 1.143(6) yes N6 . C6 . 1.145(6) yes N7 . C7 . 1.142(6) yes N8 . C8 . 1.149(6) yes N9 . C9 . 1.116(6) yes N10 . C10 . 1.148(6) yes C1 . C2 . 1.503(7) yes C1 . H11 . 0.95000(16) no C1 . H12 . 0.95000(18) no C2 . H21 . 0.95000(17) no C2 . H22 . 0.9500(2) no C3 . C4 . 1.471(8) yes C3 . H31 . 0.95000(17) no C3 . H32 . 0.95000(17) no C4 . H41 . 0.9500(2) no C4 . H42 . 0.95000(18) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N5 . Zn1 . N6 . 112.58(17) yes N5 . Zn1 . N7 . 109.78(16) yes N6 . Zn1 . N7 . 108.71(16) yes N5 . Zn1 . N8 . 100.95(17) yes N6 . Zn1 . N8 . 106.62(17) yes N7 . Zn1 . N8 . 118.11(16) yes N10 1_455 Cu1 . N10 2_654 179.996 yes N10 1_455 Cu1 . N2 2_554 90.76(15) yes N10 2_654 Cu1 . N2 2_554 89.24(15) yes N10 1_455 Cu1 . N1 2_554 86.66(17) yes N10 2_654 Cu1 . N1 2_554 93.34(17) yes N2 2_554 Cu1 . N1 2_554 85.01(16) yes N10 1_455 Cu1 . C2 2_554 81.60(16) yes N10 2_654 Cu1 . C2 2_554 98.40(16) yes N2 2_554 Cu1 . C2 2_554 29.47(15) yes N1 2_554 Cu1 . C2 2_554 56.74(16) yes N10 1_455 Cu1 . C1 2_554 93.33(16) yes N10 2_654 Cu1 . C1 2_554 86.67(16) yes N2 2_554 Cu1 . C1 2_554 56.54(15) yes N1 2_554 Cu1 . C1 2_554 29.19(15) yes C2 2_554 Cu1 . C1 2_554 30.68(14) yes N10 1_455 Cu1 . N1 . 93.34(17) yes N10 2_654 Cu1 . N1 . 86.66(17) yes N2 2_554 Cu1 . N1 . 94.99(16) yes N1 2_554 Cu1 . N1 . 179.994 yes C2 2_554 Cu1 . N1 . 123.26(16) yes N10 1_455 Cu1 . N2 . 89.24(15) yes N10 2_654 Cu1 . N2 . 90.76(15) yes N2 2_554 Cu1 . N2 . 179.994 yes N1 2_554 Cu1 . N2 . 94.99(16) yes C2 2_554 Cu1 . N2 . 150.53(15) yes N10 1_455 Cu1 . C1 . 86.67(16) yes N10 2_654 Cu1 . C1 . 93.33(16) yes N2 2_554 Cu1 . C1 . 123.46(15) yes N1 2_554 Cu1 . C1 . 150.81(15) yes C2 2_554 Cu1 . C1 . 149.32(14) yes N10 1_455 Cu1 . C2 . 98.40(16) yes N10 2_654 Cu1 . C2 . 81.60(16) yes N2 2_554 Cu1 . C2 . 150.53(15) yes N1 2_554 Cu1 . C2 . 123.26(16) yes C2 2_554 Cu1 . C2 . 179.996 yes C1 2_554 Cu1 . N1 . 150.81(15) yes C1 2_554 Cu1 . N2 . 123.46(15) yes N1 . Cu1 . N2 . 85.01(16) yes C1 2_554 Cu1 . C1 . 179.996 yes N1 . Cu1 . C1 . 29.19(15) yes N2 . Cu1 . C1 . 56.54(15) yes C1 2_554 Cu1 . C2 . 149.32(14) yes N1 . Cu1 . C2 . 56.74(16) yes N2 . Cu1 . C2 . 29.47(15) yes C1 . Cu1 . C2 . 30.68(14) yes N3 2_555 Cu2 . N4 2_555 84.78(18) yes N3 2_555 Cu2 . C4 2_555 56.12(18) yes N4 2_555 Cu2 . C4 2_555 29.35(17) yes N3 2_555 Cu2 . C3 2_555 29.42(17) yes N4 2_555 Cu2 . C3 2_555 56.41(17) yes C4 2_555 Cu2 . C3 2_555 30.02(17) yes N3 2_555 Cu2 . N3 . 179.994 yes N4 2_555 Cu2 . N3 . 95.22(18) yes C4 2_555 Cu2 . N3 . 123.88(18) yes C3 2_555 Cu2 . N3 . 150.58(17) yes N3 2_555 Cu2 . N4 . 95.22(18) yes N4 2_555 Cu2 . N4 . 179.994 yes C4 2_555 Cu2 . N4 . 150.65(17) yes C3 2_555 Cu2 . N4 . 123.59(17) yes N3 . Cu2 . N4 . 84.78(18) yes N3 2_555 Cu2 . C3 . 150.58(17) yes N4 2_555 Cu2 . C3 . 123.59(17) yes C4 2_555 Cu2 . C3 . 149.98(17) yes C3 2_555 Cu2 . C3 . 179.996 yes N3 . Cu2 . C3 . 29.42(17) yes N3 2_555 Cu2 . C4 . 123.88(18) yes N4 2_555 Cu2 . C4 . 150.65(17) yes C4 2_555 Cu2 . C4 . 179.996 yes C3 2_555 Cu2 . C4 . 149.98(17) yes N3 . Cu2 . C4 . 56.12(18) yes N4 . Cu2 . C3 . 56.41(17) yes N4 . Cu2 . C4 . 29.35(17) yes C3 . Cu2 . C4 . 30.02(17) yes C5 2_664 Cu3 . C7 1_556 95.04(18) yes C5 2_664 Cu3 . Cu4 . 44.95(11) yes C7 1_556 Cu3 . Cu4 . 105.71(14) yes C5 2_664 Cu3 . C9 . 99.38(18) yes C7 1_556 Cu3 . C9 . 116.79(19) yes Cu4 . Cu3 . C9 . 55.32(14) yes C5 2_664 Cu3 . C10 . 96.76(18) yes C7 1_556 Cu3 . C10 . 126.74(19) yes Cu4 . Cu3 . C10 . 118.93(14) yes C9 . Cu3 . C10 . 112.10(19) yes C6 2_564 Cu4 . C5 2_664 117.04(18) yes C6 2_564 Cu4 . Cu3 . 116.66(13) yes C5 2_664 Cu4 . Cu3 . 63.42(14) yes C6 2_564 Cu4 . C8 . 107.15(18) yes C5 2_664 Cu4 . C8 . 114.17(18) yes Cu3 . Cu4 . C8 . 131.30(13) yes C6 2_564 Cu4 . C9 . 103.79(18) yes C5 2_664 Cu4 . C9 . 110.44(18) yes Cu3 . Cu4 . C9 . 48.10(12) yes C8 . Cu4 . C9 . 102.83(17) yes Cu1 . N1 . C1 . 109.3(3) yes Cu1 . N1 . H51 . 109.51(13) no C1 . N1 . H51 . 109.5(3) no Cu1 . N1 . H52 . 109.50(12) no C1 . N1 . H52 . 109.5(3) no H51 . N1 . H52 . 109.467(18) no Cu1 . N2 . C2 . 108.3(3) yes Cu1 . N2 . H61 . 109.87(11) no C2 . N2 . H61 . 110.1(3) no Cu1 . N2 . H62 . 109.80(12) no C2 . N2 . H62 . 109.2(3) no H61 . N2 . H62 . 109.467(18) no Cu2 . N3 . C3 . 108.7(3) yes Cu2 . N3 . H71 . 107.67(15) no C3 . N3 . H71 . 108.1(3) no Cu2 . N3 . H72 . 111.97(14) no C3 . N3 . H72 . 111.9(3) no H71 . N3 . H72 . 108.39(2) no Cu2 . N4 . C4 . 109.1(3) yes Cu2 . N4 . H81 . 107.30(13) no C4 . N4 . H81 . 106.7(3) no Cu2 . N4 . H82 . 112.43(13) no C4 . N4 . H82 . 113.0(3) no H81 . N4 . H82 . 107.958(18) no Zn1 . N5 . C5 . 165.9(4) yes Zn1 . N6 . C6 . 169.2(4) yes Zn1 . N7 . C7 . 170.3(4) yes Zn1 . N8 . C8 . 159.5(4) yes Cu1 1_655 N10 . C10 . 121.1(4) yes N1 . C1 . Cu1 . 41.5(2) yes N1 . C1 . C2 . 108.5(4) yes Cu1 . C1 . C2 . 74.4(3) yes N1 . C1 . H11 . 110.1(3) no Cu1 . C1 . H11 . 146.00(12) no C2 . C1 . H11 . 110.1(3) no N1 . C1 . H12 . 109.8(3) no Cu1 . C1 . H12 . 99.99(12) no C2 . C1 . H12 . 108.9(3) no H11 . C1 . H12 . 109.467(16) no C1 . C2 . N2 . 108.5(4) yes C1 . C2 . Cu1 . 74.9(3) yes N2 . C2 . Cu1 . 42.2(2) yes C1 . C2 . H21 . 108.9(3) no N2 . C2 . H21 . 109.2(3) no Cu1 . C2 . H21 . 97.37(12) no C1 . C2 . H22 . 110.4(3) no N2 . C2 . H22 . 110.4(3) no Cu1 . C2 . H22 . 148.23(12) no H21 . C2 . H22 . 109.47(2) no N3 . C3 . Cu2 . 41.9(2) yes N3 . C3 . C4 . 108.6(5) yes Cu2 . C3 . C4 . 74.7(3) yes N3 . C3 . H31 . 109.9(3) no Cu2 . C3 . H31 . 146.89(12) no C4 . C3 . H31 . 110.4(3) no N3 . C3 . H32 . 109.3(3) no Cu2 . C3 . H32 . 98.73(14) no C4 . C3 . H32 . 109.1(4) no H31 . C3 . H32 . 109.467(16) no N4 . C4 . C3 . 109.7(5) yes N4 . C4 . Cu2 . 41.5(2) yes C3 . C4 . Cu2 . 75.3(3) yes N4 . C4 . H41 . 109.9(3) no C3 . C4 . H41 . 109.8(3) no Cu2 . C4 . H41 . 145.85(14) no N4 . C4 . H42 . 109.1(3) no C3 . C4 . H42 . 108.8(4) no Cu2 . C4 . H42 . 99.89(14) no H41 . C4 . H42 . 109.47(2) no Cu3 2_664 C5 . N5 . 122.2(4) yes Cu3 2_664 C5 . Cu4 2_664 71.63(14) yes N5 . C5 . Cu4 2_664 166.2(4) yes N6 . C6 . Cu4 2_564 171.9(4) yes N7 . C7 . Cu3 1_554 172.1(4) yes N8 . C8 . Cu4 . 171.8(4) yes Cu4 . C9 . Cu3 . 76.57(16) yes Cu4 . C9 . N9 . 133.2(4) yes Cu3 . C9 . N9 . 149.9(5) yes N10 . C10 . Cu3 . 174.7(4) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag N2 . H61 . N9 2_554 162.6 0.930 2.148 3.048 yes