data_rem453 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H44 Li2 O6 Zn' _chemical_formula_sum 'C36 H44 Li2 O6 Zn' _chemical_formula_weight 651.96 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' 'Li' 'Li' -0.0003 0.0001 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.030(5) _cell_length_b 17.467(5) _cell_length_c 17.5333(14) _cell_angle_alpha 90.00 _cell_angle_beta 107.689(11) _cell_angle_gamma 90.00 _cell_volume 3510.2(17) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8031 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.234 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu 0.741 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.673 _exptl_absorpt_correction_T_max 0.916 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26446 _diffrn_reflns_av_R_equivalents 0.0574 _diffrn_reflns_av_sigmaI/netI 0.0839 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 5.15 _diffrn_reflns_theta_max 27.53 _reflns_number_total 7763 _reflns_number_gt 4803 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement EvalCCD _computing_data_reduction EvalCCD _computing_structure_solution SHELXTL _computing_structure_refinement SHELXTL _computing_molecular_graphics Mercury _computing_publication_material 'SHELXTL and local programs' _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^)+(0.0240P)^2^+3.2054P] 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 7763 _refine_ls_number_parameters 484 _refine_ls_number_restraints 314 _refine_ls_R_factor_all 0.1093 _refine_ls_R_factor_gt 0.0483 _refine_ls_wR_factor_ref 0.1007 _refine_ls_wR_factor_gt 0.0832 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.050 _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 Zn Zn 0.79373(3) 0.187790(18) 0.295400(17) 0.02135(10) Uani 1 1 d . A . Li1 Li 0.5946(4) 0.2521(3) 0.2108(3) 0.0317(12) Uani 1 1 d . A . Li2 Li 0.9128(4) 0.2763(3) 0.2263(3) 0.0319(12) Uani 1 1 d . A . O1 O 0.65662(18) 0.35599(11) 0.22652(12) 0.0369(5) Uani 1 1 d . . . O2 O 0.54875(17) 0.24501(11) 0.30947(11) 0.0316(5) Uani 1 1 d . . . O3 O 1.00961(17) 0.18498(12) 0.22438(11) 0.0338(5) Uani 1 1 d . . . O4 O 0.80018(18) 0.27065(12) 0.11964(11) 0.0350(5) Uani 1 1 d . . . O5 O 0.43690(19) 0.24717(13) 0.13184(12) 0.0398(5) Uani 1 1 d . . . O6 O 1.02314(19) 0.35746(13) 0.22737(14) 0.0475(6) Uani 1 1 d D . . C1 C 0.8231(2) 0.30679(16) 0.32579(15) 0.0242(6) Uani 1 1 d . . . C2 C 0.7487(3) 0.36936(17) 0.29767(17) 0.0296(7) Uani 1 1 d . B . C3 C 0.7596(3) 0.44075(18) 0.3352(2) 0.0433(8) Uani 1 1 d . . . H3 H 0.7054 0.4806 0.3138 0.052 Uiso 1 1 calc R B . C4 C 0.8521(4) 0.4518(2) 0.4049(2) 0.0508(10) Uani 1 1 d . B . H4 H 0.8611 0.4997 0.4318 0.061 Uiso 1 1 calc R . . C5 C 0.9304(3) 0.3938(2) 0.43513(19) 0.0456(9) Uani 1 1 d . . . H5 H 0.9942 0.4016 0.4821 0.055 Uiso 1 1 calc R B . C6 C 0.9149(3) 0.32288(18) 0.39590(17) 0.0334(7) Uani 1 1 d . B . H6 H 0.9695 0.2834 0.4179 0.040 Uiso 1 1 calc R . . C7 C 0.6060(4) 0.4208(2) 0.1794(2) 0.0768(14) Uani 1 1 d . . . H7A H 0.5559 0.4481 0.2051 0.115 Uiso 1 1 calc R . . H7B H 0.5592 0.4037 0.1260 0.115 Uiso 1 1 calc R . . H7C H 0.6679 0.4550 0.1745 0.115 Uiso 1 1 calc R . . C8 C 0.6761(2) 0.13955(15) 0.34663(14) 0.0203(6) Uani 1 1 d . . . C9 C 0.5731(2) 0.17458(15) 0.35029(15) 0.0231(6) Uani 1 1 d . B . C10 C 0.4972(2) 0.14383(17) 0.38872(16) 0.0284(7) Uani 1 1 d . . . H10 H 0.4291 0.1707 0.3899 0.034 Uiso 1 1 calc R B . C11 C 0.5243(3) 0.07243(18) 0.42541(16) 0.0317(7) Uani 1 1 d . B . H11 H 0.4750 0.0506 0.4529 0.038 Uiso 1 1 calc R . . C12 C 0.6222(3) 0.03362(17) 0.42190(16) 0.0294(7) Uani 1 1 d . . . H12 H 0.6397 -0.0154 0.4459 0.035 Uiso 1 1 calc R B . C13 C 0.6957(2) 0.06664(16) 0.38291(15) 0.0248(6) Uani 1 1 d . B . H13 H 0.7623 0.0386 0.3807 0.030 Uiso 1 1 calc R . . C14 C 0.4607(3) 0.29328(19) 0.32299(19) 0.0410(8) Uani 1 1 d . . . H14A H 0.3844 0.2685 0.3020 0.061 Uiso 1 1 calc R . . H14B H 0.4598 0.3423 0.2957 0.061 Uiso 1 1 calc R . . H14C H 0.4775 0.3021 0.3806 0.061 Uiso 1 1 calc R . . C15 C 0.9595(2) 0.14062(16) 0.33808(16) 0.0249(6) Uani 1 1 d . . . C16 C 1.0428(2) 0.14323(16) 0.29751(16) 0.0248(6) Uani 1 1 d . B . C17 C 1.1540(3) 0.11216(18) 0.32461(18) 0.0338(7) Uani 1 1 d . . . H17 H 1.2060 0.1164 0.2935 0.041 Uiso 1 1 calc R B . C18 C 1.1880(3) 0.07483(19) 0.39778(18) 0.0378(8) Uani 1 1 d . B . H18 H 1.2633 0.0524 0.4171 0.045 Uiso 1 1 calc R . . C19 C 1.1110(3) 0.07068(19) 0.44241(18) 0.0376(8) Uani 1 1 d . . . H19 H 1.1335 0.0457 0.4929 0.045 Uiso 1 1 calc R B . C20 C 0.9999(3) 0.10345(17) 0.41297(17) 0.0316(7) Uani 1 1 d . B . H20 H 0.9491 0.1005 0.4451 0.038 Uiso 1 1 calc R . . C21 C 1.0273(4) 0.1497(2) 0.1569(2) 0.0607(11) Uani 1 1 d . . . H21A H 1.1111 0.1438 0.1652 0.091 Uiso 1 1 calc R . . H21B H 0.9930 0.1814 0.1095 0.091 Uiso 1 1 calc R . . H21C H 0.9899 0.0992 0.1491 0.091 Uiso 1 1 calc R . . C22 C 0.7133(2) 0.16836(16) 0.16958(15) 0.0240(6) Uani 1 1 d . . . C23 C 0.7348(3) 0.20268(17) 0.10300(16) 0.0297(7) Uani 1 1 d . A . C24 C 0.6980(3) 0.1721(2) 0.02556(17) 0.0404(9) Uani 1 1 d . . . H24 H 0.7148 0.1977 -0.0174 0.049 Uiso 1 1 calc R A . C25 C 0.6366(3) 0.1039(2) 0.01258(18) 0.0454(9) Uani 1 1 d . A . H25 H 0.6126 0.0819 -0.0394 0.054 Uiso 1 1 calc R . . C26 C 0.6101(3) 0.0676(2) 0.07496(18) 0.0429(9) Uani 1 1 d . . . H26 H 0.5667 0.0213 0.0661 0.051 Uiso 1 1 calc R A . C27 C 0.6484(3) 0.10024(18) 0.15124(17) 0.0320(7) Uani 1 1 d . A . H27 H 0.6294 0.0747 0.1935 0.038 Uiso 1 1 calc R . . C28 C 0.8047(3) 0.3181(2) 0.05307(19) 0.0503(9) Uani 1 1 d . . . H28A H 0.8469 0.2910 0.0214 0.075 Uiso 1 1 calc R . . H28B H 0.8451 0.3661 0.0734 0.075 Uiso 1 1 calc R . . H28C H 0.7252 0.3293 0.0193 0.075 Uiso 1 1 calc R . . C29 C 0.354(2) 0.1971(10) 0.1382(15) 0.056(3) Uani 0.444(12) 1 d PU A 1 H29A H 0.3192 0.2144 0.1795 0.067 Uiso 0.444(12) 1 calc PR A 1 H29B H 0.3885 0.1457 0.1531 0.067 Uiso 0.444(12) 1 calc PR A 1 C30 C 0.2593(11) 0.1946(9) 0.0538(6) 0.062(2) Uani 0.444(12) 1 d PU A 1 H30A H 0.2222 0.1435 0.0428 0.074 Uiso 0.444(12) 1 calc PR A 1 H30B H 0.1983 0.2339 0.0494 0.074 Uiso 0.444(12) 1 calc PR A 1 C31 C 0.3274(13) 0.2110(9) 0.0007(9) 0.061(2) Uani 0.444(12) 1 d PU A 1 H31A H 0.2791 0.2284 -0.0529 0.073 Uiso 0.444(12) 1 calc PR A 1 H31B H 0.3778 0.1678 -0.0044 0.073 Uiso 0.444(12) 1 calc PR A 1 C32 C 0.3984(19) 0.2791(12) 0.0548(13) 0.059(3) Uani 0.444(12) 1 d PU A 1 H32A H 0.4652 0.2951 0.0367 0.071 Uiso 0.444(12) 1 calc PR A 1 H32B H 0.3474 0.3239 0.0535 0.071 Uiso 0.444(12) 1 calc PR A 1 C29A C 0.3660(16) 0.1766(7) 0.1355(12) 0.052(3) Uani 0.556(12) 1 d PU A 2 H29C H 0.4181 0.1343 0.1623 0.062 Uiso 0.556(12) 1 calc PR A 2 H29D H 0.3111 0.1875 0.1662 0.062 Uiso 0.556(12) 1 calc PR A 2 C30A C 0.3034(9) 0.1555(6) 0.0557(5) 0.062(2) Uani 0.556(12) 1 d PU A 2 H30C H 0.2245 0.1367 0.0524 0.075 Uiso 0.556(12) 1 calc PR A 2 H30D H 0.3453 0.1149 0.0360 0.075 Uiso 0.556(12) 1 calc PR A 2 C31A C 0.2956(10) 0.2326(7) 0.0042(7) 0.064(2) Uani 0.556(12) 1 d PU A 2 H31C H 0.2847 0.2216 -0.0530 0.077 Uiso 0.556(12) 1 calc PR A 2 H31D H 0.2327 0.2670 0.0092 0.077 Uiso 0.556(12) 1 calc PR A 2 C32A C 0.4164(14) 0.2648(9) 0.0462(10) 0.052(3) Uani 0.556(12) 1 d PU A 2 H32C H 0.4761 0.2401 0.0262 0.063 Uiso 0.556(12) 1 calc PR A 2 H32D H 0.4184 0.3207 0.0377 0.063 Uiso 0.556(12) 1 calc PR A 2 C33 C 1.1495(5) 0.3450(3) 0.2500(5) 0.096(2) Uani 0.785(5) 1 d PDU B 1 H33A H 1.1718 0.3033 0.2901 0.115 Uiso 0.785(5) 1 calc PR B 1 H33B H 1.1718 0.3294 0.2024 0.115 Uiso 0.785(5) 1 calc PR B 1 C34 C 1.2114(5) 0.4153(3) 0.2837(4) 0.0715(16) Uani 0.785(5) 1 d PDU B 1 H34A H 1.2439 0.4405 0.2446 0.086 Uiso 0.785(5) 1 calc PR B 1 H34B H 1.2759 0.4041 0.3330 0.086 Uiso 0.785(5) 1 calc PR B 1 C35 C 1.1227(4) 0.4645(3) 0.3018(4) 0.0636(14) Uani 0.785(5) 1 d PDU B 1 H35A H 1.1244 0.4583 0.3583 0.076 Uiso 0.785(5) 1 calc PR B 1 H35B H 1.1363 0.5190 0.2921 0.076 Uiso 0.785(5) 1 calc PR B 1 C36 C 1.0107(5) 0.4383(5) 0.2472(5) 0.0504(15) Uani 0.785(5) 1 d PDU B 1 H36A H 0.9891 0.4696 0.1978 0.061 Uiso 0.785(5) 1 calc PR B 1 H36B H 0.9485 0.4436 0.2731 0.061 Uiso 0.785(5) 1 calc PR B 1 C33A C 1.1004(18) 0.3440(11) 0.1787(14) 0.079(4) Uani 0.215(5) 1 d PDU B 2 H33C H 1.1432 0.2952 0.1943 0.094 Uiso 0.215(5) 1 calc PR B 2 H33D H 1.0549 0.3411 0.1213 0.094 Uiso 0.215(5) 1 calc PR B 2 C34A C 1.1815(17) 0.4077(11) 0.1928(14) 0.083(3) Uani 0.215(5) 1 d PDU B 2 H34C H 1.1698 0.4391 0.1440 0.099 Uiso 0.215(5) 1 calc PR B 2 H34D H 1.2634 0.3900 0.2119 0.099 Uiso 0.215(5) 1 calc PR B 2 C35A C 1.1494(18) 0.4502(13) 0.2556(14) 0.071(3) Uani 0.215(5) 1 d PDU B 2 H35C H 1.1905 0.4305 0.3098 0.085 Uiso 0.215(5) 1 calc PR B 2 H35D H 1.1640 0.5058 0.2533 0.085 Uiso 0.215(5) 1 calc PR B 2 C36A C 1.0239(19) 0.433(2) 0.231(2) 0.064(3) Uani 0.215(5) 1 d PDU B 2 H36C H 0.9876 0.4508 0.2717 0.077 Uiso 0.215(5) 1 calc PR B 2 H36D H 0.9826 0.4556 0.1788 0.077 Uiso 0.215(5) 1 calc PR B 2 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 Zn 0.01928(17) 0.02405(17) 0.02024(16) 0.00451(15) 0.00528(11) 0.00177(16) Li1 0.028(3) 0.030(3) 0.036(3) 0.007(2) 0.009(2) 0.006(2) Li2 0.027(3) 0.032(3) 0.036(3) 0.006(2) 0.009(2) 0.001(2) O1 0.0338(13) 0.0272(12) 0.0415(12) 0.0117(10) -0.0010(10) 0.0004(10) O2 0.0294(12) 0.0314(12) 0.0363(11) 0.0109(9) 0.0137(9) 0.0109(10) O3 0.0393(13) 0.0381(12) 0.0268(10) 0.0071(10) 0.0144(9) 0.0111(11) O4 0.0371(13) 0.0422(13) 0.0246(10) 0.0134(9) 0.0076(9) -0.0059(10) O5 0.0291(13) 0.0524(15) 0.0345(12) 0.0050(10) 0.0046(10) -0.0020(11) O6 0.0356(15) 0.0377(15) 0.0756(17) 0.0045(12) 0.0263(12) -0.0035(11) C1 0.0244(15) 0.0244(15) 0.0244(13) 0.0042(12) 0.0084(11) -0.0036(13) C2 0.0318(18) 0.0257(17) 0.0324(16) 0.0034(13) 0.0114(13) -0.0045(14) C3 0.052(2) 0.0226(18) 0.057(2) 0.0036(16) 0.0199(18) -0.0001(16) C4 0.073(3) 0.034(2) 0.048(2) -0.0101(17) 0.024(2) -0.016(2) C5 0.053(2) 0.048(2) 0.0316(17) -0.0035(16) 0.0066(16) -0.0209(19) C6 0.0335(18) 0.036(2) 0.0296(15) 0.0040(14) 0.0088(13) -0.0065(15) C7 0.078(3) 0.042(2) 0.079(3) 0.032(2) -0.022(2) -0.003(2) C8 0.0188(15) 0.0240(15) 0.0165(13) -0.0008(11) 0.0028(11) -0.0024(12) C9 0.0245(16) 0.0228(16) 0.0190(13) 0.0014(11) 0.0024(11) 0.0003(12) C10 0.0196(16) 0.0394(19) 0.0261(15) -0.0014(13) 0.0069(12) -0.0007(14) C11 0.0292(18) 0.0397(19) 0.0269(15) 0.0018(14) 0.0096(13) -0.0093(15) C12 0.0319(18) 0.0270(17) 0.0257(15) 0.0046(12) 0.0032(13) -0.0082(14) C13 0.0229(16) 0.0252(16) 0.0241(14) -0.0003(12) 0.0038(12) 0.0013(12) C14 0.038(2) 0.041(2) 0.0441(19) 0.0044(15) 0.0135(16) 0.0164(16) C15 0.0196(16) 0.0276(16) 0.0261(15) 0.0013(12) 0.0052(12) 0.0017(12) C16 0.0245(17) 0.0239(16) 0.0252(15) 0.0001(12) 0.0061(12) 0.0009(13) C17 0.0221(17) 0.043(2) 0.0376(17) -0.0011(15) 0.0116(14) 0.0048(14) C18 0.0242(18) 0.048(2) 0.0376(18) 0.0040(15) 0.0043(14) 0.0156(15) C19 0.0339(19) 0.046(2) 0.0289(16) 0.0087(14) 0.0029(14) 0.0117(16) C20 0.0278(17) 0.0390(19) 0.0277(16) 0.0025(13) 0.0080(13) 0.0023(14) C21 0.082(3) 0.072(3) 0.035(2) 0.0040(19) 0.029(2) 0.029(2) C22 0.0197(15) 0.0290(17) 0.0215(14) 0.0043(11) 0.0038(11) 0.0047(12) C23 0.0250(16) 0.039(2) 0.0236(15) 0.0054(13) 0.0051(12) 0.0022(14) C24 0.039(2) 0.062(3) 0.0203(15) 0.0036(15) 0.0094(14) 0.0039(18) C25 0.047(2) 0.061(3) 0.0236(17) -0.0111(16) 0.0042(15) 0.0018(19) C26 0.050(2) 0.039(2) 0.0324(18) -0.0064(15) 0.0025(16) -0.0050(17) C27 0.0334(18) 0.0357(19) 0.0252(15) 0.0013(13) 0.0065(13) 0.0010(15) C28 0.058(2) 0.056(2) 0.0359(18) 0.0239(17) 0.0124(16) -0.002(2) C29 0.053(5) 0.062(6) 0.050(4) -0.001(5) 0.012(4) -0.016(5) C30 0.052(4) 0.069(5) 0.057(3) 0.000(4) 0.005(3) -0.014(4) C31 0.059(5) 0.070(5) 0.047(3) -0.001(4) 0.006(3) -0.004(4) C32 0.059(5) 0.064(6) 0.044(5) 0.009(4) -0.002(4) -0.011(4) C29A 0.043(4) 0.052(5) 0.057(3) 0.008(4) 0.012(3) -0.014(4) C30A 0.056(4) 0.061(4) 0.062(3) -0.006(3) 0.007(3) -0.014(3) C31A 0.062(4) 0.067(4) 0.049(3) -0.001(3) -0.004(3) -0.003(3) C32A 0.054(5) 0.064(5) 0.034(4) 0.005(4) 0.007(3) -0.007(4) C33 0.048(3) 0.073(3) 0.159(5) -0.029(3) 0.020(3) 0.000(3) C34 0.040(3) 0.052(3) 0.118(4) -0.008(3) 0.017(3) -0.001(2) C35 0.048(3) 0.043(3) 0.099(3) -0.010(2) 0.022(2) -0.007(2) C36 0.048(3) 0.034(2) 0.079(4) 0.004(2) 0.033(2) -0.004(2) C33A 0.058(6) 0.079(6) 0.107(6) -0.007(5) 0.038(5) -0.005(5) C34A 0.059(5) 0.072(5) 0.117(5) -0.006(5) 0.026(4) 0.000(4) C35A 0.058(4) 0.057(4) 0.097(5) 0.002(4) 0.022(4) -0.011(4) C36A 0.056(5) 0.050(5) 0.090(6) 0.004(5) 0.025(5) -0.006(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 Zn C1 2.148(3) . ? Zn C8 2.071(3) . ? Zn C15 2.075(3) . ? Zn C22 2.150(3) . ? Li1 O1 1.950(6) . ? Li1 O2 1.973(5) . ? Li1 O5 1.982(5) . ? Li1 C22 2.308(6) . ? Li2 O3 1.982(6) . ? Li2 O4 1.950(5) . ? Li2 O6 1.938(6) . ? Li2 C1 2.373(6) . ? O1 C2 1.414(3) . ? O1 C7 1.424(4) . ? O2 C9 1.409(3) . ? O2 C14 1.429(3) . ? O3 C16 1.423(3) . ? O3 C21 1.406(4) . ? O4 C23 1.405(3) . ? O4 C28 1.446(3) . ? O5 C29 1.36(2) . ? O5 C32 1.40(2) . ? O5 C29A 1.512(16) . ? O5 C32A 1.478(17) . ? O6 C33 1.466(5) . ? O6 C36 1.472(8) . ? O6 C33A 1.460(9) . ? O6 C36A 1.31(4) . ? C1 C2 1.404(4) . ? C1 C6 1.409(4) . ? C2 C3 1.397(4) . ? C3 H3 0.950 . ? C3 C4 1.394(5) . ? C4 H4 0.950 . ? C4 C5 1.376(5) . ? C5 H5 0.950 . ? C5 C6 1.401(4) . ? C6 H6 0.950 . ? C7 H7A 0.980 . ? C7 H7B 0.980 . ? C7 H7C 0.980 . ? C8 C9 1.401(4) . ? C8 C13 1.411(4) . ? C9 C10 1.396(4) . ? C10 H10 0.950 . ? C10 C11 1.396(4) . ? C11 H11 0.950 . ? C11 C12 1.377(4) . ? C12 H12 0.950 . ? C12 C13 1.396(4) . ? C13 H13 0.950 . ? C14 H14A 0.980 . ? C14 H14B 0.980 . ? C14 H14C 0.980 . ? C15 C16 1.395(4) . ? C15 C20 1.412(4) . ? C16 C17 1.387(4) . ? C17 H17 0.950 . ? C17 C18 1.385(4) . ? C18 H18 0.950 . ? C18 C19 1.384(4) . ? C19 H19 0.950 . ? C19 C20 1.401(4) . ? C20 H20 0.950 . ? C21 H21A 0.980 . ? C21 H21B 0.980 . ? C21 H21C 0.980 . ? C22 C23 1.404(4) . ? C22 C27 1.406(4) . ? C23 C24 1.400(4) . ? C24 H24 0.950 . ? C24 C25 1.384(5) . ? C25 H25 0.950 . ? C25 C26 1.382(5) . ? C26 H26 0.950 . ? C26 C27 1.397(4) . ? C27 H27 0.950 . ? C28 H28A 0.980 . ? C28 H28B 0.980 . ? C28 H28C 0.980 . ? C29 H29A 0.990 . ? C29 H29B 0.990 . ? C29 C30 1.57(2) . ? C30 H30A 0.990 . ? C30 H30B 0.990 . ? C30 C31 1.44(2) . ? C31 H31A 0.990 . ? C31 H31B 0.990 . ? C31 C32 1.60(3) . ? C32 H32A 0.990 . ? C32 H32B 0.990 . ? C29A H29C 0.990 . ? C29A H29D 0.990 . ? C29A C30A 1.421(19) . ? C30A H30C 0.990 . ? C30A H30D 0.990 . ? C30A C31A 1.607(17) . ? C31A H31C 0.990 . ? C31A H31D 0.990 . ? C31A C32A 1.52(2) . ? C32A H32C 0.990 . ? C32A H32D 0.990 . ? C33 H33A 0.990 . ? C33 H33B 0.990 . ? C33 C34 1.464(6) . ? C34 H34A 0.990 . ? C34 H34B 0.990 . ? C34 C35 1.478(6) . ? C35 H35A 0.990 . ? C35 H35B 0.990 . ? C35 C36 1.469(6) . ? C36 H36A 0.990 . ? C36 H36B 0.990 . ? C33A H33C 0.990 . ? C33A H33D 0.990 . ? C33A C34A 1.451(9) . ? C34A H34C 0.990 . ? C34A H34D 0.990 . ? C34A C35A 1.472(9) . ? C35A H35C 0.990 . ? C35A H35D 0.990 . ? C35A C36A 1.472(9) . ? C36A H36C 0.990 . ? C36A H36D 0.990 . ? 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 C1 Zn C8 111.64(10) . . ? C1 Zn C15 103.12(11) . . ? C1 Zn C22 113.34(10) . . ? C8 Zn C15 112.95(11) . . ? C8 Zn C22 103.12(10) . . ? C15 Zn C22 113.01(10) . . ? O1 Li1 O2 97.5(2) . . ? O1 Li1 O5 112.5(2) . . ? O1 Li1 C22 112.8(2) . . ? O2 Li1 O5 98.4(2) . . ? O2 Li1 C22 126.8(2) . . ? O5 Li1 C22 107.8(2) . . ? O3 Li2 O4 100.6(2) . . ? O3 Li2 O6 100.6(2) . . ? O3 Li2 C1 126.4(2) . . ? O4 Li2 O6 108.7(2) . . ? O4 Li2 C1 112.2(2) . . ? O6 Li2 C1 107.0(2) . . ? Li1 O1 C2 116.2(2) . . ? Li1 O1 C7 125.4(3) . . ? C2 O1 C7 117.6(3) . . ? Li1 O2 C9 115.4(2) . . ? Li1 O2 C14 121.8(2) . . ? C9 O2 C14 118.8(2) . . ? Li2 O3 C16 113.7(2) . . ? Li2 O3 C21 127.4(2) . . ? C16 O3 C21 117.4(2) . . ? Li2 O4 C23 115.1(2) . . ? Li2 O4 C28 124.0(2) . . ? C23 O4 C28 118.2(2) . . ? Li1 O5 C29 122.8(10) . . ? Li1 O5 C32 128.4(9) . . ? Li1 O5 C29A 116.0(7) . . ? Li1 O5 C32A 122.0(6) . . ? C29 O5 C32 107.4(14) . . ? C29A O5 C32A 106.9(10) . . ? Li2 O6 C33 123.0(3) . . ? Li2 O6 C36 125.8(3) . . ? Li2 O6 C33A 115.6(7) . . ? Li2 O6 C36A 136.4(10) . . ? C33 O6 C36 104.5(4) . . ? C33A O6 C36A 101.4(16) . . ? Zn C1 Li2 71.21(15) . . ? Zn C1 C2 128.8(2) . . ? Zn C1 C6 115.8(2) . . ? Li2 C1 C2 107.5(2) . . ? Li2 C1 C6 106.0(2) . . ? C2 C1 C6 113.5(3) . . ? O1 C2 C1 115.2(2) . . ? O1 C2 C3 119.9(3) . . ? C1 C2 C3 124.8(3) . . ? C2 C3 H3 120.9 . . ? C2 C3 C4 118.2(3) . . ? H3 C3 C4 120.9 . . ? C3 C4 H4 119.8 . . ? C3 C4 C5 120.4(3) . . ? H4 C4 C5 119.8 . . ? C4 C5 H5 120.3 . . ? C4 C5 C6 119.3(3) . . ? H5 C5 C6 120.3 . . ? C1 C6 C5 123.8(3) . . ? C1 C6 H6 118.1 . . ? C5 C6 H6 118.1 . . ? O1 C7 H7A 109.5 . . ? O1 C7 H7B 109.5 . . ? O1 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Zn C8 C9 124.9(2) . . ? Zn C8 C13 121.4(2) . . ? C9 C8 C13 113.7(2) . . ? O2 C9 C8 114.1(2) . . ? O2 C9 C10 121.0(2) . . ? C8 C9 C10 124.8(3) . . ? C9 C10 H10 121.0 . . ? C9 C10 C11 118.1(3) . . ? H10 C10 C11 121.0 . . ? C10 C11 H11 119.9 . . ? C10 C11 C12 120.2(3) . . ? H11 C11 C12 119.9 . . ? C11 C12 H12 120.1 . . ? C11 C12 C13 119.8(3) . . ? H12 C12 C13 120.1 . . ? C8 C13 C12 123.4(3) . . ? C8 C13 H13 118.3 . . ? C12 C13 H13 118.3 . . ? O2 C14 H14A 109.5 . . ? O2 C14 H14B 109.5 . . ? O2 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Zn C15 C16 124.3(2) . . ? Zn C15 C20 122.7(2) . . ? C16 C15 C20 113.0(3) . . ? O3 C16 C15 115.3(2) . . ? O3 C16 C17 119.1(2) . . ? C15 C16 C17 125.5(3) . . ? C16 C17 H17 120.5 . . ? C16 C17 C18 118.9(3) . . ? H17 C17 C18 120.5 . . ? C17 C18 H18 120.4 . . ? C17 C18 C19 119.2(3) . . ? H18 C18 C19 120.4 . . ? C18 C19 H19 120.1 . . ? C18 C19 C20 119.9(3) . . ? H19 C19 C20 120.1 . . ? C15 C20 C19 123.5(3) . . ? C15 C20 H20 118.3 . . ? C19 C20 H20 118.3 . . ? O3 C21 H21A 109.5 . . ? O3 C21 H21B 109.5 . . ? O3 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Zn C22 Li1 72.96(15) . . ? Zn C22 C23 130.3(2) . . ? Zn C22 C27 114.46(19) . . ? Li1 C22 C23 106.1(2) . . ? Li1 C22 C27 104.8(2) . . ? C23 C22 C27 113.6(2) . . ? O4 C23 C22 114.9(2) . . ? O4 C23 C24 121.1(3) . . ? C22 C23 C24 124.0(3) . . ? C23 C24 H24 120.5 . . ? C23 C24 C25 118.9(3) . . ? H24 C24 C25 120.5 . . ? C24 C25 H25 119.9 . . ? C24 C25 C26 120.3(3) . . ? H25 C25 C26 119.9 . . ? C25 C26 H26 120.6 . . ? C25 C26 C27 118.8(3) . . ? H26 C26 C27 120.6 . . ? C22 C27 C26 124.3(3) . . ? C22 C27 H27 117.9 . . ? C26 C27 H27 117.9 . . ? O4 C28 H28A 109.5 . . ? O4 C28 H28B 109.5 . . ? O4 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O5 C29 H29A 110.5 . . ? O5 C29 H29B 110.5 . . ? O5 C29 C30 106.4(16) . . ? H29A C29 H29B 108.6 . . ? H29A C29 C30 110.5 . . ? H29B C29 C30 110.5 . . ? C29 C30 H30A 111.3 . . ? C29 C30 H30B 111.3 . . ? C29 C30 C31 102.1(13) . . ? H30A C30 H30B 109.2 . . ? H30A C30 C31 111.3 . . ? H30B C30 C31 111.3 . . ? C30 C31 H31A 112.9 . . ? C30 C31 H31B 112.9 . . ? C30 C31 C32 94.0(14) . . ? H31A C31 H31B 110.3 . . ? H31A C31 C32 112.9 . . ? H31B C31 C32 112.9 . . ? O5 C32 C31 103.7(15) . . ? O5 C32 H32A 111.0 . . ? O5 C32 H32B 111.0 . . ? C31 C32 H32A 111.0 . . ? C31 C32 H32B 111.0 . . ? H32A C32 H32B 109.0 . . ? O5 C29A H29C 110.1 . . ? O5 C29A H29D 110.1 . . ? O5 C29A C30A 107.8(12) . . ? H29C C29A H29D 108.5 . . ? H29C C29A C30A 110.1 . . ? H29D C29A C30A 110.1 . . ? C29A C30A H30C 110.7 . . ? C29A C30A H30D 110.7 . . ? C29A C30A C31A 105.0(9) . . ? H30C C30A H30D 108.8 . . ? H30C C30A C31A 110.7 . . ? H30D C30A C31A 110.7 . . ? C30A C31A H31C 112.0 . . ? C30A C31A H31D 112.0 . . ? C30A C31A C32A 98.8(11) . . ? H31C C31A H31D 109.7 . . ? H31C C31A C32A 112.0 . . ? H31D C31A C32A 112.0 . . ? O5 C32A C31A 104.8(12) . . ? O5 C32A H32C 110.8 . . ? O5 C32A H32D 110.8 . . ? C31A C32A H32C 110.8 . . ? C31A C32A H32D 110.8 . . ? H32C C32A H32D 108.9 . . ? O6 C33 H33A 109.7 . . ? O6 C33 H33B 109.7 . . ? O6 C33 C34 110.0(4) . . ? H33A C33 H33B 108.2 . . ? H33A C33 C34 109.7 . . ? H33B C33 C34 109.7 . . ? C33 C34 H34A 110.7 . . ? C33 C34 H34B 110.7 . . ? C33 C34 C35 105.2(4) . . ? H34A C34 H34B 108.8 . . ? H34A C34 C35 110.7 . . ? H34B C34 C35 110.7 . . ? C34 C35 H35A 110.8 . . ? C34 C35 H35B 110.8 . . ? C34 C35 C36 104.9(5) . . ? H35A C35 H35B 108.8 . . ? H35A C35 C36 110.8 . . ? H35B C35 C36 110.8 . . ? O6 C36 C35 108.3(5) . . ? O6 C36 H36A 110.0 . . ? O6 C36 H36B 110.0 . . ? C35 C36 H36A 110.0 . . ? C35 C36 H36B 110.0 . . ? H36A C36 H36B 108.4 . . ? O6 C33A H33C 110.3 . . ? O6 C33A H33D 110.3 . . ? O6 C33A C34A 106.9(13) . . ? H33C C33A H33D 108.6 . . ? H33C C33A C34A 110.3 . . ? H33D C33A C34A 110.3 . . ? C33A C34A H34C 111.5 . . ? C33A C34A H34D 111.5 . . ? C33A C34A C35A 101.5(15) . . ? H34C C34A H34D 109.3 . . ? H34C C34A C35A 111.5 . . ? H34D C34A C35A 111.5 . . ? C34A C35A H35C 112.0 . . ? C34A C35A H35D 112.0 . . ? C34A C35A C36A 99.1(19) . . ? H35C C35A H35D 109.6 . . ? H35C C35A C36A 112.0 . . ? H35D C35A C36A 112.0 . . ? O6 C36A C35A 102(2) . . ? O6 C36A H36C 111.3 . . ? O6 C36A H36D 111.3 . . ? C35A C36A H36C 111.3 . . ? C35A C36A H36D 111.3 . . ? H36C C36A H36D 109.2 . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 0.639 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.071 #===END data_rem482 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C15 H29 Li N2 O Zn' _chemical_formula_sum 'C15 H29 Li N2 O Zn' _chemical_formula_weight 325.71 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' 'Li' 'Li' -0.0003 0.0001 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' 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' _cell_length_a 8.3053(3) _cell_length_b 13.0406(3) _cell_length_c 16.4544(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1782.11(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3057 _cell_measurement_theta_min 2.93 _cell_measurement_theta_max 29.46 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 696 _exptl_absorpt_coefficient_mu 1.375 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.790 _exptl_absorpt_correction_T_max 0.947 _exptl_absorpt_process_details Scalepack _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube with Enhance optics' _diffrn_radiation_monochromator none _diffrn_measurement_device_type 'Oxford Diffraction Gemini A Ultra diffractometer' _diffrn_measurement_method 'thin-slice \w scans' _diffrn_detector_area_resol_mean 10.3968 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5932 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_av_sigmaI/netI 0.0626 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3047 _reflns_number_gt 2474 _reflns_threshold_expression I>2\s(I) _computing_data_collection CrysAlisPro _computing_cell_refinement CrysAlisPro _computing_data_reduction CrysAlisPro _computing_structure_solution SHELXTL _computing_structure_refinement SHELXTL _computing_molecular_graphics Mercury _computing_publication_material 'SHELXTL and local programs' _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^)+(0.0140P)^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 constr _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 0.024(12) _refine_ls_number_reflns 3047 _refine_ls_number_parameters 189 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0411 _refine_ls_R_factor_gt 0.0288 _refine_ls_wR_factor_ref 0.0425 _refine_ls_wR_factor_gt 0.0406 _refine_ls_goodness_of_fit_ref 0.887 _refine_ls_restrained_S_all 0.887 _refine_ls_shift/su_max 0.002 _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 Zn Zn 0.29245(3) 0.014848(17) 0.936450(18) 0.03102(9) Uani 1 1 d . . . Li Li 0.5203(4) 0.0003(3) 1.0564(2) 0.0276(9) Uani 1 1 d . . . C1 C 0.2697(3) 0.07325(16) 1.05138(17) 0.0400(7) Uani 1 1 d . . . H1A H 0.3359 0.1351 1.0565 0.060 Uiso 1 1 calc R . . H1B H 0.3055 0.0220 1.0910 0.060 Uiso 1 1 calc R . . H1C H 0.1567 0.0906 1.0616 0.060 Uiso 1 1 calc R . . C2 C 0.1954(4) 0.08731(18) 0.83992(16) 0.0453(8) Uani 1 1 d . . . H2A H 0.2704 0.1397 0.8202 0.068 Uiso 1 1 calc R . . H2B H 0.0940 0.1199 0.8561 0.068 Uiso 1 1 calc R . . H2C H 0.1746 0.0375 0.7966 0.068 Uiso 1 1 calc R . . C3 C 0.4133(3) -0.11836(17) 0.91234(16) 0.0269(7) Uani 1 1 d . . . C4 C 0.4892(3) -0.18313(17) 0.96696(16) 0.0263(7) Uani 1 1 d . . . C5 C 0.5661(3) -0.27408(17) 0.94659(19) 0.0344(7) Uani 1 1 d . . . H5 H 0.6168 -0.3149 0.9870 0.041 Uiso 1 1 calc R . . C6 C 0.5668(4) -0.3036(2) 0.8656(2) 0.0435(9) Uani 1 1 d . . . H6 H 0.6180 -0.3656 0.8498 0.052 Uiso 1 1 calc R . . C7 C 0.4929(3) -0.2426(2) 0.80829(18) 0.0405(8) Uani 1 1 d . . . H7 H 0.4923 -0.2628 0.7528 0.049 Uiso 1 1 calc R . . C8 C 0.4199(3) -0.15244(19) 0.83151(17) 0.0331(7) Uani 1 1 d . . . H8 H 0.3716 -0.1111 0.7907 0.040 Uiso 1 1 calc R . . C9 C 0.5140(4) -0.22204(19) 1.11095(17) 0.0439(9) Uani 1 1 d . . . H9A H 0.4477 -0.2826 1.0998 0.066 Uiso 1 1 calc R . . H9B H 0.4824 -0.1922 1.1632 0.066 Uiso 1 1 calc R . . H9C H 0.6277 -0.2420 1.1130 0.066 Uiso 1 1 calc R . . C10 C 0.5794(4) 0.1342(2) 1.19972(17) 0.0487(9) Uani 1 1 d . . . H10A H 0.6523 0.1656 1.2394 0.073 Uiso 1 1 calc R . . H10B H 0.4848 0.1066 1.2279 0.073 Uiso 1 1 calc R . . H10C H 0.5451 0.1859 1.1602 0.073 Uiso 1 1 calc R . . C11 C 0.7124(4) -0.02626(19) 1.21845(15) 0.0452(7) Uani 1 1 d . . . H11A H 0.7894 0.0048 1.2563 0.068 Uiso 1 1 calc R . . H11B H 0.7629 -0.0848 1.1912 0.068 Uiso 1 1 calc R . . H11C H 0.6173 -0.0496 1.2485 0.068 Uiso 1 1 calc R . . C12 C 0.8114(4) 0.08959(19) 1.11757(15) 0.0372(7) Uani 1 1 d . . . H12A H 0.8868 0.0319 1.1086 0.045 Uiso 1 1 calc R . . H12B H 0.8646 0.1395 1.1541 0.045 Uiso 1 1 calc R . . C13 C 0.7756(3) 0.14038(17) 1.03772(14) 0.0344(7) Uani 1 1 d . . . H13A H 0.7078 0.2016 1.0474 0.041 Uiso 1 1 calc R . . H13B H 0.8778 0.1637 1.0129 0.041 Uiso 1 1 calc R . . C14 C 0.6390(3) 0.13062(17) 0.91031(14) 0.0306(7) Uani 1 1 d . . . H14A H 0.7324 0.1625 0.8841 0.046 Uiso 1 1 calc R . . H14B H 0.5638 0.1841 0.9280 0.046 Uiso 1 1 calc R . . H14C H 0.5850 0.0851 0.8715 0.046 Uiso 1 1 calc R . . C15 C 0.7998(3) -0.01131(16) 0.95284(13) 0.0327(6) Uani 1 1 d . . . H15A H 0.7444 -0.0527 0.9117 0.049 Uiso 1 1 calc R . . H15B H 0.8292 -0.0549 0.9990 0.049 Uiso 1 1 calc R . . H15C H 0.8973 0.0187 0.9292 0.049 Uiso 1 1 calc R . . N1 N 0.6635(3) 0.05048(14) 1.15720(12) 0.0297(6) Uani 1 1 d . . . N2 N 0.6922(3) 0.07127(13) 0.98073(11) 0.0231(5) Uani 1 1 d . . . O O 0.4911(2) -0.14848(11) 1.04821(11) 0.0303(5) 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 Zn 0.02493(14) 0.02821(14) 0.03994(17) 0.00721(15) -0.00447(17) -0.00229(14) Li 0.026(2) 0.029(2) 0.028(2) 0.005(3) 0.0056(19) 0.0016(18) C1 0.0249(16) 0.0401(13) 0.0551(19) 0.0035(15) 0.0059(16) 0.0095(12) C2 0.0383(18) 0.0435(15) 0.054(2) 0.0127(14) -0.0092(19) 0.0024(17) C3 0.0242(15) 0.0244(13) 0.0321(19) 0.0034(13) 0.0009(13) -0.0078(11) C4 0.0247(16) 0.0234(13) 0.0308(18) 0.0001(12) 0.0012(13) -0.0079(12) C5 0.0357(17) 0.0258(14) 0.042(2) 0.0009(16) 0.0024(16) -0.0003(12) C6 0.045(2) 0.0273(16) 0.058(2) -0.0041(18) 0.0128(18) -0.0017(14) C7 0.045(2) 0.0422(18) 0.0340(19) -0.0052(16) 0.0128(16) -0.0142(16) C8 0.0353(19) 0.0331(16) 0.0309(19) 0.0085(15) 0.0016(15) -0.0114(13) C9 0.061(2) 0.0300(16) 0.041(2) 0.0091(15) -0.0128(18) 0.0011(15) C10 0.061(2) 0.0465(17) 0.039(2) -0.0148(16) 0.0074(18) -0.0039(16) C11 0.0511(17) 0.0548(16) 0.0297(15) 0.0061(15) -0.0031(15) -0.0036(19) C12 0.037(2) 0.0496(16) 0.0245(16) -0.0011(13) -0.0073(16) -0.0136(16) C13 0.0340(17) 0.0422(13) 0.0269(16) -0.0022(12) 0.0021(14) -0.0189(13) C14 0.0335(16) 0.0308(14) 0.0274(18) 0.0011(13) 0.0006(13) -0.0038(12) C15 0.0271(12) 0.0398(13) 0.0311(15) 0.0045(14) 0.0033(13) -0.0025(17) N1 0.0344(16) 0.0354(12) 0.0191(12) 0.0016(10) 0.0065(11) -0.0025(10) N2 0.0252(12) 0.0261(10) 0.0178(12) -0.0008(9) -0.0013(11) -0.0005(12) O 0.0418(12) 0.0219(9) 0.0273(12) 0.0032(9) -0.0063(9) 0.0003(7) _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 Zn Li 2.741(4) . ? Zn C1 2.048(3) . ? Zn C2 2.016(3) . ? Zn C3 2.045(2) . ? Li C1 2.290(4) . ? Li N1 2.144(4) . ? Li N2 2.108(4) . ? Li O 1.960(4) . ? C1 H1A 0.980 . ? C1 H1B 0.980 . ? C1 H1C 0.980 . ? C2 H2A 0.980 . ? C2 H2B 0.980 . ? C2 H2C 0.980 . ? C3 C4 1.385(3) . ? C3 C8 1.403(3) . ? C4 C5 1.388(3) . ? C4 O 1.411(3) . ? C5 H5 0.950 . ? C5 C6 1.387(4) . ? C6 H6 0.950 . ? C6 C7 1.378(4) . ? C7 H7 0.950 . ? C7 C8 1.377(4) . ? C8 H8 0.950 . ? C9 H9A 0.980 . ? C9 H9B 0.980 . ? C9 H9C 0.980 . ? C9 O 1.422(3) . ? C10 H10A 0.980 . ? C10 H10B 0.980 . ? C10 H10C 0.980 . ? C10 N1 1.472(3) . ? C11 H11A 0.980 . ? C11 H11B 0.980 . ? C11 H11C 0.980 . ? C11 N1 1.477(3) . ? C12 H12A 0.990 . ? C12 H12B 0.990 . ? C12 C13 1.501(3) . ? C12 N1 1.481(3) . ? C13 H13A 0.990 . ? C13 H13B 0.990 . ? C13 N2 1.474(3) . ? C14 H14A 0.980 . ? C14 H14B 0.980 . ? C14 H14C 0.980 . ? C14 N2 1.462(3) . ? C15 H15A 0.980 . ? C15 H15B 0.980 . ? C15 H15C 0.980 . ? C15 N2 1.472(3) . ? 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 Li Zn C1 54.87(10) . . ? Li Zn C2 151.12(11) . . ? Li Zn C3 75.04(10) . . ? C1 Zn C2 121.09(10) . . ? C1 Zn C3 122.71(10) . . ? C2 Zn C3 116.20(11) . . ? Zn Li C1 46.99(10) . . ? Zn Li N1 156.81(16) . . ? Zn Li N2 90.71(15) . . ? Zn Li O 86.21(14) . . ? C1 Li N1 113.90(18) . . ? C1 Li N2 114.34(18) . . ? C1 Li O 107.24(17) . . ? N1 Li N2 86.96(14) . . ? N1 Li O 115.07(19) . . ? N2 Li O 118.55(19) . . ? Zn C1 H1A 109.5 . . ? Zn C1 H1B 109.5 . . ? Zn C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Zn C2 H2A 109.5 . . ? Zn C2 H2B 109.5 . . ? Zn C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Zn C3 C4 127.99(19) . . ? Zn C3 C8 118.2(2) . . ? C4 C3 C8 113.8(2) . . ? C3 C4 C5 125.0(3) . . ? C3 C4 O 115.1(2) . . ? C5 C4 O 119.8(2) . . ? C4 C5 H5 120.9 . . ? C4 C5 C6 118.1(3) . . ? H5 C5 C6 120.9 . . ? C5 C6 H6 120.2 . . ? C5 C6 C7 119.7(3) . . ? H6 C6 C7 120.2 . . ? C6 C7 H7 120.0 . . ? C6 C7 C8 119.9(3) . . ? H7 C7 C8 120.0 . . ? C3 C8 C7 123.4(3) . . ? C3 C8 H8 118.3 . . ? C7 C8 H8 118.3 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9A C9 O 109.5 . . ? H9B C9 H9C 109.5 . . ? H9B C9 O 109.5 . . ? H9C C9 O 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10A C10 N1 109.5 . . ? H10B C10 H10C 109.5 . . ? H10B C10 N1 109.5 . . ? H10C C10 N1 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11A C11 N1 109.5 . . ? H11B C11 H11C 109.5 . . ? H11B C11 N1 109.5 . . ? H11C C11 N1 109.5 . . ? H12A C12 H12B 107.9 . . ? H12A C12 C13 109.2 . . ? H12A C12 N1 109.2 . . ? H12B C12 C13 109.2 . . ? H12B C12 N1 109.2 . . ? C13 C12 N1 111.9(2) . . ? C12 C13 H13A 109.1 . . ? C12 C13 H13B 109.1 . . ? C12 C13 N2 112.34(18) . . ? H13A C13 H13B 107.9 . . ? H13A C13 N2 109.1 . . ? H13B C13 N2 109.1 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14A C14 N2 109.5 . . ? H14B C14 H14C 109.5 . . ? H14B C14 N2 109.5 . . ? H14C C14 N2 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15A C15 N2 109.5 . . ? H15B C15 H15C 109.5 . . ? H15B C15 N2 109.5 . . ? H15C C15 N2 109.5 . . ? Li N1 C10 109.31(19) . . ? Li N1 C11 118.27(17) . . ? Li N1 C12 102.96(17) . . ? C10 N1 C11 108.0(2) . . ? C10 N1 C12 110.3(2) . . ? C11 N1 C12 107.8(2) . . ? Li N2 C13 102.19(17) . . ? Li N2 C14 119.70(19) . . ? Li N2 C15 105.89(15) . . ? C13 N2 C14 108.83(16) . . ? C13 N2 C15 111.14(19) . . ? C14 N2 C15 108.88(17) . . ? Li O C4 112.53(19) . . ? Li O C9 126.99(19) . . ? C4 O C9 118.24(18) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.315 _refine_diff_density_min -0.322 _refine_diff_density_rms 0.042 #===END data_rem487 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H48 Li N3 O Zn' _chemical_formula_sum 'C24 H48 Li N3 O Zn' _chemical_formula_weight 466.96 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' 'Li' 'Li' -0.0003 0.0001 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 12.0463(3) _cell_length_b 14.9178(5) _cell_length_c 15.5281(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2790.47(14) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6916 _cell_measurement_theta_min 2.95 _cell_measurement_theta_max 29.43 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.112 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016 _exptl_absorpt_coefficient_mu 0.897 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.699 _exptl_absorpt_correction_T_max 0.800 _exptl_absorpt_process_details Scalepack _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube with Enhance optics' _diffrn_radiation_monochromator none _diffrn_measurement_device_type 'Oxford Diffraction Gemini A Ultra diffractometer' _diffrn_measurement_method 'thin-slice \w scans' _diffrn_detector_area_resol_mean 10.3968 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12878 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_sigmaI/netI 0.0668 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 6.83 _diffrn_reflns_theta_max 29.44 _reflns_number_total 6292 _reflns_number_gt 4397 _reflns_threshold_expression I>2\s(I) _computing_data_collection CrysAlisPro _computing_cell_refinement CrysAlisPro _computing_data_reduction CrysAlisPro _computing_structure_solution SHELXTL _computing_structure_refinement SHELXTL _computing_molecular_graphics Mercury _computing_publication_material 'SHELXTL and local programs' _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^)+(0.0424P)^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 constr _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 0.013(13) _refine_ls_number_reflns 6292 _refine_ls_number_parameters 456 _refine_ls_number_restraints 1123 _refine_ls_R_factor_all 0.0619 _refine_ls_R_factor_gt 0.0375 _refine_ls_wR_factor_ref 0.0782 _refine_ls_wR_factor_gt 0.0748 _refine_ls_goodness_of_fit_ref 0.933 _refine_ls_restrained_S_all 1.012 _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 Zn Zn 0.65293(2) 0.43095(2) 0.020286(18) 0.04092(10) Uani 1 1 d U . . Li Li 0.3504(4) 0.6033(3) -0.1468(2) 0.0374(8) Uani 1 1 d U . . O O 0.40823(16) 0.51618(12) -0.06660(12) 0.0462(5) Uani 1 1 d U A . N1 N 0.4284(3) 0.7304(3) -0.1518(2) 0.0475(12) Uani 0.661(3) 1 d PDU A 1 N1A N 0.4267(5) 0.7199(6) -0.1669(4) 0.052(2) Uani 0.339(3) 1 d PDU A 2 N2 N 0.3764(4) 0.5959(2) -0.2822(3) 0.0565(13) Uani 0.661(3) 1 d PDU A 1 N2A N 0.3401(6) 0.5709(6) -0.2729(6) 0.0516(18) Uani 0.339(3) 1 d PDU A 2 N3 N 0.1817(4) 0.5933(3) -0.1755(3) 0.0621(13) Uani 0.661(3) 1 d PDU A 1 N3A N 0.1750(6) 0.5876(4) -0.1341(4) 0.0463(18) Uani 0.339(3) 1 d PDU A 2 C1 C 0.6598(10) 0.3127(7) 0.0866(7) 0.0524(17) Uani 0.610(5) 1 d PDU B 1 C2 C 0.7466(6) 0.2497(5) 0.0466(5) 0.100(2) Uani 0.610(5) 1 d PDU B 1 H2A H 0.7265 0.2371 -0.0134 0.150 Uiso 0.610(5) 1 calc PR B 1 H2B H 0.7488 0.1935 0.0792 0.150 Uiso 0.610(5) 1 calc PR B 1 H2C H 0.8198 0.2783 0.0485 0.150 Uiso 0.610(5) 1 calc PR B 1 C3 C 0.6857(6) 0.3321(5) 0.1782(4) 0.086(2) Uani 0.610(5) 1 d PDU B 1 H3A H 0.7554 0.3657 0.1817 0.129 Uiso 0.610(5) 1 calc PR B 1 H3B H 0.6931 0.2757 0.2099 0.129 Uiso 0.610(5) 1 calc PR B 1 H3C H 0.6256 0.3678 0.2034 0.129 Uiso 0.610(5) 1 calc PR B 1 C4 C 0.5486(5) 0.2617(4) 0.0835(4) 0.0692(17) Uani 0.610(5) 1 d PDU B 1 H4A H 0.5305 0.2470 0.0237 0.104 Uiso 0.610(5) 1 calc PR B 1 H4B H 0.4898 0.2994 0.1079 0.104 Uiso 0.610(5) 1 calc PR B 1 H4C H 0.5549 0.2063 0.1171 0.104 Uiso 0.610(5) 1 calc PR B 1 C1A C 0.6593(15) 0.3148(10) 0.0879(11) 0.056(3) Uani 0.390(5) 1 d PDU B 2 C2A C 0.5678(9) 0.3146(8) 0.1572(7) 0.089(3) Uani 0.390(5) 1 d PDU B 2 H2A1 H 0.5789 0.3653 0.1964 0.134 Uiso 0.390(5) 1 calc PR B 2 H2A2 H 0.5711 0.2584 0.1898 0.134 Uiso 0.390(5) 1 calc PR B 2 H2A3 H 0.4950 0.3199 0.1295 0.134 Uiso 0.390(5) 1 calc PR B 2 C3A C 0.6440(10) 0.2358(5) 0.0310(6) 0.076(2) Uani 0.390(5) 1 d PDU B 2 H3A1 H 0.5750 0.2425 -0.0018 0.115 Uiso 0.390(5) 1 calc PR B 2 H3A2 H 0.6401 0.1813 0.0661 0.115 Uiso 0.390(5) 1 calc PR B 2 H3A3 H 0.7068 0.2314 -0.0089 0.115 Uiso 0.390(5) 1 calc PR B 2 C4A C 0.7696(8) 0.3044(7) 0.1366(7) 0.082(3) Uani 0.390(5) 1 d PDU B 2 H4A1 H 0.7812 0.3566 0.1738 0.123 Uiso 0.390(5) 1 calc PR B 2 H4A2 H 0.8307 0.3001 0.0951 0.123 Uiso 0.390(5) 1 calc PR B 2 H4A3 H 0.7673 0.2499 0.1718 0.123 Uiso 0.390(5) 1 calc PR B 2 C5 C 0.7725(7) 0.4759(6) -0.0553(5) 0.0580(19) Uani 0.552(8) 1 d PU B 1 C6 C 0.8788(5) 0.4806(5) -0.0022(4) 0.074(2) Uani 0.552(8) 1 d PU B 1 H6A H 0.8674 0.5204 0.0472 0.111 Uiso 0.552(8) 1 calc PR B 1 H6B H 0.9392 0.5040 -0.0380 0.111 Uiso 0.552(8) 1 calc PR B 1 H6C H 0.8982 0.4205 0.0183 0.111 Uiso 0.552(8) 1 calc PR B 1 C7 C 0.7451(9) 0.5737(7) -0.0856(6) 0.086(2) Uani 0.552(8) 1 d PU B 1 H7A H 0.7377 0.6128 -0.0351 0.129 Uiso 0.552(8) 1 calc PR B 1 H7B H 0.6753 0.5736 -0.1180 0.129 Uiso 0.552(8) 1 calc PR B 1 H7C H 0.8051 0.5958 -0.1225 0.129 Uiso 0.552(8) 1 calc PR B 1 C8 C 0.7892(9) 0.4170(8) -0.1323(6) 0.085(3) Uani 0.552(8) 1 d PU B 1 H8A H 0.7218 0.4174 -0.1677 0.127 Uiso 0.552(8) 1 calc PR B 1 H8B H 0.8048 0.3557 -0.1133 0.127 Uiso 0.552(8) 1 calc PR B 1 H8C H 0.8518 0.4395 -0.1663 0.127 Uiso 0.552(8) 1 calc PR B 1 C5A C 0.7489(7) 0.4690(7) -0.0898(6) 0.047(2) Uani 0.448(8) 1 d PDU B 2 C6A C 0.6778(6) 0.4788(5) -0.1714(4) 0.064(2) Uani 0.448(8) 1 d PDU B 2 H6A1 H 0.6456 0.4205 -0.1865 0.096 Uiso 0.448(8) 1 calc PR B 2 H6A2 H 0.7244 0.5001 -0.2190 0.096 Uiso 0.448(8) 1 calc PR B 2 H6A3 H 0.6181 0.5220 -0.1608 0.096 Uiso 0.448(8) 1 calc PR B 2 C7A C 0.7985(7) 0.5580(6) -0.0709(6) 0.059(2) Uani 0.448(8) 1 d PDU B 2 H7A1 H 0.7722 0.5792 -0.0148 0.089 Uiso 0.448(8) 1 calc PR B 2 H7A2 H 0.7766 0.6008 -0.1157 0.089 Uiso 0.448(8) 1 calc PR B 2 H7A3 H 0.8796 0.5528 -0.0698 0.089 Uiso 0.448(8) 1 calc PR B 2 C8A C 0.8412(8) 0.4020(6) -0.1124(6) 0.062(2) Uani 0.448(8) 1 d PDU B 2 H8A1 H 0.8187 0.3417 -0.0947 0.092 Uiso 0.448(8) 1 calc PR B 2 H8A2 H 0.9096 0.4189 -0.0823 0.092 Uiso 0.448(8) 1 calc PR B 2 H8A3 H 0.8542 0.4029 -0.1747 0.092 Uiso 0.448(8) 1 calc PR B 2 C9 C 0.5340(2) 0.52155(17) 0.05701(15) 0.0402(6) Uani 1 1 d U A . C10 C 0.4387(2) 0.54933(15) 0.01508(17) 0.0413(6) Uani 1 1 d U . . C11 C 0.3655(3) 0.61388(19) 0.04543(17) 0.0613(9) Uani 1 1 d U A . H11 H 0.3009 0.6290 0.0134 0.074 Uiso 1 1 calc R . . C12 C 0.3878(4) 0.6557(2) 0.1227(2) 0.0746(11) Uani 1 1 d U . . H12 H 0.3395 0.7008 0.1443 0.090 Uiso 1 1 calc R A . C13 C 0.4796(4) 0.6316(2) 0.1674(2) 0.0729(10) Uani 1 1 d U A . H13 H 0.4960 0.6600 0.2206 0.088 Uiso 1 1 calc R . . C14 C 0.5498(3) 0.5656(2) 0.13576(17) 0.0600(8) Uani 1 1 d U . . H14 H 0.6124 0.5493 0.1696 0.072 Uiso 1 1 calc R A . C15 C 0.4403(4) 0.4266(2) -0.0862(2) 0.0855(12) Uani 1 1 d U . . H15A H 0.5203 0.4247 -0.0976 0.128 Uiso 1 1 calc R A . H15B H 0.3999 0.4059 -0.1372 0.128 Uiso 1 1 calc R . . H15C H 0.4229 0.3876 -0.0372 0.128 Uiso 1 1 calc R . . C16 C 0.5150(5) 0.7465(4) -0.0858(4) 0.0863(19) Uani 0.661(3) 1 d PDU A 1 H16A H 0.5699 0.6981 -0.0878 0.130 Uiso 0.661(3) 1 calc PR A 1 H16B H 0.4805 0.7481 -0.0286 0.130 Uiso 0.661(3) 1 calc PR A 1 H16C H 0.5517 0.8039 -0.0972 0.130 Uiso 0.661(3) 1 calc PR A 1 C17 C 0.3434(5) 0.8022(5) -0.1508(4) 0.0646(18) Uani 0.661(3) 1 d PDU A 1 H17A H 0.2864 0.7891 -0.1941 0.097 Uiso 0.661(3) 1 calc PR A 1 H17B H 0.3785 0.8598 -0.1640 0.097 Uiso 0.661(3) 1 calc PR A 1 H17C H 0.3090 0.8050 -0.0937 0.097 Uiso 0.661(3) 1 calc PR A 1 C18 C 0.4809(4) 0.7264(3) -0.2372(3) 0.0571(12) Uani 0.661(3) 1 d PDU A 1 H18A H 0.5482 0.6885 -0.2339 0.068 Uiso 0.661(3) 1 calc PR A 1 H18B H 0.5040 0.7874 -0.2546 0.068 Uiso 0.661(3) 1 calc PR A 1 C19 C 0.4045(5) 0.6893(3) -0.3031(3) 0.0625(14) Uani 0.661(3) 1 d PDU A 1 H19A H 0.3359 0.7258 -0.3052 0.075 Uiso 0.661(3) 1 calc PR A 1 H19B H 0.4403 0.6919 -0.3604 0.075 Uiso 0.661(3) 1 calc PR A 1 C20 C 0.4626(7) 0.5333(4) -0.3150(4) 0.0914(19) Uani 0.661(3) 1 d PDU A 1 H20A H 0.4429 0.4717 -0.2990 0.137 Uiso 0.661(3) 1 calc PR A 1 H20B H 0.5347 0.5487 -0.2898 0.137 Uiso 0.661(3) 1 calc PR A 1 H20C H 0.4669 0.5380 -0.3779 0.137 Uiso 0.661(3) 1 calc PR A 1 C21 C 0.2680(5) 0.5701(5) -0.3177(3) 0.0769(15) Uani 0.661(3) 1 d PDU A 1 H21A H 0.2612 0.5040 -0.3168 0.092 Uiso 0.661(3) 1 calc PR A 1 H21B H 0.2634 0.5900 -0.3784 0.092 Uiso 0.661(3) 1 calc PR A 1 C22 C 0.1746(5) 0.6098(4) -0.2686(3) 0.0869(17) Uani 0.661(3) 1 d PDU A 1 H22A H 0.1733 0.6753 -0.2788 0.104 Uiso 0.661(3) 1 calc PR A 1 H22B H 0.1040 0.5847 -0.2905 0.104 Uiso 0.661(3) 1 calc PR A 1 C23 C 0.1575(5) 0.4984(3) -0.1541(4) 0.0736(15) Uani 0.661(3) 1 d PDU A 1 H23A H 0.2122 0.4596 -0.1822 0.110 Uiso 0.661(3) 1 calc PR A 1 H23B H 0.0829 0.4829 -0.1743 0.110 Uiso 0.661(3) 1 calc PR A 1 H23C H 0.1616 0.4901 -0.0916 0.110 Uiso 0.661(3) 1 calc PR A 1 C24 C 0.1044(9) 0.6461(6) -0.1211(7) 0.104(3) Uani 0.661(3) 1 d PDU A 1 H24A H 0.1222 0.7100 -0.1262 0.156 Uiso 0.661(3) 1 calc PR A 1 H24B H 0.1119 0.6274 -0.0609 0.156 Uiso 0.661(3) 1 calc PR A 1 H24C H 0.0280 0.6359 -0.1404 0.156 Uiso 0.661(3) 1 calc PR A 1 C16A C 0.5468(6) 0.7116(7) -0.1477(7) 0.067(2) Uani 0.339(3) 1 d PDU A 2 H16D H 0.5895 0.7187 -0.2009 0.100 Uiso 0.339(3) 1 calc PR A 2 H16E H 0.5617 0.6524 -0.1228 0.100 Uiso 0.339(3) 1 calc PR A 2 H16F H 0.5686 0.7582 -0.1065 0.100 Uiso 0.339(3) 1 calc PR A 2 C17A C 0.3783(9) 0.7996(10) -0.1239(7) 0.052(3) Uani 0.339(3) 1 d PDU A 2 H17D H 0.2990 0.8035 -0.1376 0.078 Uiso 0.339(3) 1 calc PR A 2 H17E H 0.4160 0.8538 -0.1443 0.078 Uiso 0.339(3) 1 calc PR A 2 H17F H 0.3878 0.7942 -0.0615 0.078 Uiso 0.339(3) 1 calc PR A 2 C18A C 0.4113(10) 0.7272(6) -0.2604(4) 0.0668(19) Uani 0.339(3) 1 d PDU A 2 H18C H 0.4694 0.7671 -0.2842 0.080 Uiso 0.339(3) 1 calc PR A 2 H18D H 0.3384 0.7554 -0.2720 0.080 Uiso 0.339(3) 1 calc PR A 2 C19A C 0.4164(10) 0.6398(7) -0.3056(7) 0.066(2) Uani 0.339(3) 1 d PDU A 2 H19C H 0.4002 0.6498 -0.3674 0.079 Uiso 0.339(3) 1 calc PR A 2 H19D H 0.4932 0.6165 -0.3015 0.079 Uiso 0.339(3) 1 calc PR A 2 C20A C 0.3876(10) 0.4844(8) -0.3029(7) 0.071(3) Uani 0.339(3) 1 d PDU A 2 H20D H 0.3411 0.4348 -0.2826 0.106 Uiso 0.339(3) 1 calc PR A 2 H20E H 0.4629 0.4775 -0.2799 0.106 Uiso 0.339(3) 1 calc PR A 2 H20F H 0.3903 0.4838 -0.3660 0.106 Uiso 0.339(3) 1 calc PR A 2 C21A C 0.2201(6) 0.5770(8) -0.2890(5) 0.0507(18) Uani 0.339(3) 1 d PDU A 2 H21C H 0.2010 0.5441 -0.3423 0.061 Uiso 0.339(3) 1 calc PR A 2 H21D H 0.1982 0.6405 -0.2965 0.061 Uiso 0.339(3) 1 calc PR A 2 C22A C 0.1599(9) 0.5377(6) -0.2148(4) 0.0639(18) Uani 0.339(3) 1 d PDU A 2 H22C H 0.0797 0.5354 -0.2286 0.077 Uiso 0.339(3) 1 calc PR A 2 H22D H 0.1857 0.4753 -0.2062 0.077 Uiso 0.339(3) 1 calc PR A 2 C23A C 0.1378(9) 0.5317(6) -0.0606(4) 0.077(3) Uani 0.339(3) 1 d PDU A 2 H23D H 0.1639 0.4700 -0.0687 0.116 Uiso 0.339(3) 1 calc PR A 2 H23E H 0.0566 0.5322 -0.0577 0.116 Uiso 0.339(3) 1 calc PR A 2 H23F H 0.1684 0.5559 -0.0070 0.116 Uiso 0.339(3) 1 calc PR A 2 C24A C 0.1112(15) 0.6725(6) -0.1388(8) 0.075(4) Uani 0.339(3) 1 d PDU A 2 H24D H 0.1589 0.7201 -0.1616 0.113 Uiso 0.339(3) 1 calc PR A 2 H24E H 0.0855 0.6890 -0.0810 0.113 Uiso 0.339(3) 1 calc PR A 2 H24F H 0.0471 0.6644 -0.1768 0.113 Uiso 0.339(3) 1 calc PR A 2 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 Zn 0.03842(14) 0.04284(17) 0.04150(15) 0.00650(14) 0.00248(14) -0.00139(16) Li 0.0388(18) 0.0329(19) 0.0406(18) -0.0042(15) -0.0042(19) 0.0076(19) O 0.0583(11) 0.0357(10) 0.0447(10) -0.0010(8) -0.0021(9) 0.0151(9) N1 0.063(2) 0.038(2) 0.041(2) 0.0035(19) -0.0038(19) -0.014(2) N1A 0.066(4) 0.038(4) 0.051(4) 0.005(3) 0.003(4) -0.003(3) N2 0.081(3) 0.045(3) 0.044(2) -0.009(2) -0.005(2) -0.011(2) N2A 0.057(4) 0.056(4) 0.041(3) -0.013(3) -0.003(3) -0.002(4) N3 0.042(2) 0.047(2) 0.098(3) -0.001(3) -0.006(2) -0.0014(17) N3A 0.033(3) 0.045(4) 0.061(4) -0.012(3) -0.004(3) 0.005(3) C1 0.064(3) 0.045(3) 0.048(3) 0.015(3) 0.009(3) 0.006(3) C2 0.103(4) 0.081(4) 0.116(5) 0.047(3) 0.026(4) 0.036(4) C3 0.091(5) 0.101(4) 0.065(3) 0.042(3) -0.020(3) -0.021(4) C4 0.085(4) 0.060(3) 0.063(3) 0.021(3) -0.008(3) -0.007(3) C1A 0.066(5) 0.047(4) 0.053(5) 0.014(4) 0.002(4) 0.008(4) C2A 0.110(6) 0.080(6) 0.078(5) 0.031(4) 0.017(5) -0.002(5) C3A 0.096(6) 0.050(4) 0.084(5) 0.014(4) -0.016(5) -0.002(4) C4A 0.097(5) 0.062(5) 0.087(5) 0.007(4) -0.043(5) 0.024(5) C5 0.058(4) 0.065(4) 0.052(4) -0.004(3) 0.013(3) -0.024(3) C6 0.053(3) 0.082(4) 0.087(5) -0.022(3) 0.011(3) -0.025(3) C7 0.084(5) 0.081(4) 0.092(5) 0.031(4) 0.015(4) -0.030(4) C8 0.085(6) 0.114(5) 0.056(4) -0.012(4) 0.034(4) -0.015(5) C5A 0.036(4) 0.058(4) 0.046(4) 0.007(4) 0.008(3) -0.001(3) C6A 0.062(5) 0.084(5) 0.046(3) 0.013(3) -0.001(3) -0.010(4) C7A 0.042(4) 0.058(4) 0.078(5) 0.002(4) 0.005(4) -0.009(4) C8A 0.050(4) 0.078(5) 0.057(5) -0.006(3) 0.014(4) 0.008(4) C9 0.0637(17) 0.0290(14) 0.0278(11) 0.0042(10) 0.0090(12) -0.0041(13) C10 0.0656(15) 0.0260(13) 0.0324(11) 0.0048(11) 0.0118(13) 0.0057(11) C11 0.093(2) 0.0435(16) 0.0469(15) 0.0104(12) 0.0149(16) 0.0285(17) C12 0.136(3) 0.0407(18) 0.0470(16) 0.0056(14) 0.0338(19) 0.027(2) C13 0.143(3) 0.0362(18) 0.0400(16) -0.0054(14) 0.015(2) -0.006(2) C14 0.099(2) 0.0434(17) 0.0373(13) 0.0006(15) -0.0013(15) -0.006(2) C15 0.122(3) 0.0463(19) 0.088(2) -0.027(2) -0.055(2) 0.032(2) C16 0.103(4) 0.085(4) 0.071(3) 0.016(3) -0.028(3) -0.054(3) C17 0.097(5) 0.038(3) 0.058(3) -0.009(3) 0.010(3) -0.002(3) C18 0.068(3) 0.048(2) 0.055(2) 0.011(2) 0.010(2) -0.013(2) C19 0.113(3) 0.039(3) 0.035(2) 0.005(2) 0.003(2) -0.007(3) C20 0.137(5) 0.063(4) 0.074(3) -0.011(3) 0.052(4) -0.001(3) C21 0.100(4) 0.077(3) 0.054(3) 0.012(3) -0.031(3) -0.017(3) C22 0.071(3) 0.085(3) 0.105(3) 0.022(3) -0.049(3) -0.016(3) C23 0.047(3) 0.062(3) 0.112(4) 0.015(3) -0.005(3) -0.010(3) C24 0.060(4) 0.075(4) 0.177(6) 0.003(4) 0.010(4) 0.021(4) C16A 0.059(4) 0.061(5) 0.080(5) 0.012(5) 0.010(4) -0.010(4) C17A 0.063(6) 0.028(4) 0.066(6) -0.002(5) -0.005(5) -0.001(4) C18A 0.092(4) 0.052(4) 0.057(3) 0.011(3) 0.002(4) -0.007(4) C19A 0.086(4) 0.066(4) 0.045(3) -0.003(4) 0.013(3) 0.001(4) C20A 0.071(6) 0.080(5) 0.061(5) -0.038(5) -0.004(5) 0.020(5) C21A 0.048(4) 0.062(4) 0.042(3) -0.026(3) -0.005(3) 0.024(3) C22A 0.049(3) 0.066(4) 0.077(4) -0.008(3) -0.013(3) 0.004(3) C23A 0.059(5) 0.088(6) 0.085(5) 0.019(5) 0.004(5) -0.012(5) C24A 0.044(5) 0.067(6) 0.115(7) 0.005(5) 0.004(5) 0.032(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 Zn C1 2.044(9) . ? Zn C1A 2.028(14) . ? Zn C5 1.975(8) . ? Zn C5A 2.140(9) . ? Zn C9 2.050(3) . ? Li O 1.929(4) . ? Li N1 2.118(6) . ? Li N1A 1.993(9) . ? Li N2 2.129(6) . ? Li N2A 2.021(10) . ? Li N3 2.086(7) . ? Li N3A 2.134(9) . ? O C10 1.410(3) . ? O C15 1.424(4) . ? N1 C16 1.482(3) . ? N1 C17 1.482(3) . ? N1 C18 1.469(3) . ? N1A C16A 1.482(3) . ? N1A C17A 1.482(3) . ? N1A C18A 1.469(3) . ? N2 C19 1.469(3) . ? N2 C20 1.487(6) . ? N2 C21 1.469(3) . ? N2A C19A 1.469(3) . ? N2A C20A 1.487(6) . ? N2A C21A 1.469(3) . ? N3 C22 1.469(3) . ? N3 C23 1.483(3) . ? N3 C24 1.483(3) . ? N3A C22A 1.469(3) . ? N3A C23A 1.483(3) . ? N3A C24A 1.483(3) . ? C1 C2 1.537(12) . ? C1 C3 1.485(12) . ? C1 C4 1.541(13) . ? C2 H2A 0.980 . ? C2 H2B 0.980 . ? C2 H2C 0.980 . ? C3 H3A 0.980 . ? C3 H3B 0.980 . ? C3 H3C 0.980 . ? C4 H4A 0.980 . ? C4 H4B 0.980 . ? C4 H4C 0.980 . ? C1A C2A 1.541(14) . ? C1A C3A 1.484(16) . ? C1A C4A 1.537(16) . ? C2A H2A1 0.980 . ? C2A H2A2 0.980 . ? C2A H2A3 0.980 . ? C3A H3A1 0.980 . ? C3A H3A2 0.980 . ? C3A H3A3 0.980 . ? C4A H4A1 0.980 . ? C4A H4A2 0.980 . ? C4A H4A3 0.980 . ? C5 C6 1.525(11) . ? C5 C7 1.568(14) . ? C5 C8 1.497(12) . ? C6 H6A 0.980 . ? C6 H6B 0.980 . ? C6 H6C 0.980 . ? C7 H7A 0.980 . ? C7 H7B 0.980 . ? C7 H7C 0.980 . ? C8 H8A 0.980 . ? C8 H8B 0.980 . ? C8 H8C 0.980 . ? C5A C6A 1.537(10) . ? C5A C7A 1.486(12) . ? C5A C8A 1.535(12) . ? C6A H6A1 0.980 . ? C6A H6A2 0.980 . ? C6A H6A3 0.980 . ? C7A H7A1 0.980 . ? C7A H7A2 0.980 . ? C7A H7A3 0.980 . ? C8A H8A1 0.980 . ? C8A H8A2 0.980 . ? C8A H8A3 0.980 . ? C9 C10 1.384(4) . ? C9 C14 1.401(4) . ? C10 C11 1.388(4) . ? C11 H11 0.950 . ? C11 C12 1.379(5) . ? C12 H12 0.950 . ? C12 C13 1.353(6) . ? C13 H13 0.950 . ? C13 C14 1.388(5) . ? C14 H14 0.950 . ? C15 H15A 0.980 . ? C15 H15B 0.980 . ? C15 H15C 0.980 . ? C16 H16A 0.980 . ? C16 H16B 0.980 . ? C16 H16C 0.980 . ? C17 H17A 0.980 . ? C17 H17B 0.980 . ? C17 H17C 0.980 . ? C18 H18A 0.990 . ? C18 H18B 0.990 . ? C18 C19 1.483(6) . ? C19 H19A 0.990 . ? C19 H19B 0.990 . ? C20 H20A 0.980 . ? C20 H20B 0.980 . ? C20 H20C 0.980 . ? C21 H21A 0.990 . ? C21 H21B 0.990 . ? C21 C22 1.482(6) . ? C22 H22A 0.990 . ? C22 H22B 0.990 . ? C23 H23A 0.980 . ? C23 H23B 0.980 . ? C23 H23C 0.980 . ? C24 H24A 0.980 . ? C24 H24B 0.980 . ? C24 H24C 0.980 . ? C16A H16D 0.980 . ? C16A H16E 0.980 . ? C16A H16F 0.980 . ? C17A H17D 0.980 . ? C17A H17E 0.980 . ? C17A H17F 0.980 . ? C18A H18C 0.990 . ? C18A H18D 0.990 . ? C18A C19A 1.482(6) . ? C19A H19C 0.990 . ? C19A H19D 0.990 . ? C20A H20D 0.980 . ? C20A H20E 0.980 . ? C20A H20F 0.980 . ? C21A H21C 0.990 . ? C21A H21D 0.990 . ? C21A C22A 1.482(6) . ? C22A H22C 0.990 . ? C22A H22D 0.990 . ? C23A H23D 0.980 . ? C23A H23E 0.980 . ? C23A H23F 0.980 . ? C24A H24D 0.980 . ? C24A H24E 0.980 . ? C24A H24F 0.980 . ? 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 C1 Zn C5 124.2(5) . . ? C1 Zn C5A 127.5(4) . . ? C1 Zn C9 117.2(3) . . ? C1A Zn C5 124.8(5) . . ? C1A Zn C5A 128.3(6) . . ? C1A Zn C9 116.5(5) . . ? C5 Zn C9 116.8(3) . . ? C5A Zn C9 115.1(3) . . ? O Li N1 117.8(2) . . ? O Li N1A 121.5(3) . . ? O Li N2 123.3(2) . . ? O Li N2A 119.1(3) . . ? O Li N3 116.2(2) . . ? O Li N3A 103.0(3) . . ? N1 Li N2 86.8(2) . . ? N1 Li N3 119.2(2) . . ? N1A Li N2A 94.9(3) . . ? N1A Li N3A 124.5(3) . . ? N2 Li N3 85.9(2) . . ? N2A Li N3A 90.1(3) . . ? Li O C10 115.99(17) . . ? Li O C15 126.3(2) . . ? C10 O C15 116.8(2) . . ? Li N1 C16 115.6(3) . . ? Li N1 C17 109.8(4) . . ? Li N1 C18 100.8(3) . . ? C16 N1 C17 111.2(4) . . ? C16 N1 C18 109.2(4) . . ? C17 N1 C18 109.6(3) . . ? Li N1A C16A 110.2(6) . . ? Li N1A C17A 116.6(6) . . ? Li N1A C18A 99.3(5) . . ? C16A N1A C17A 111.2(4) . . ? C16A N1A C18A 109.2(4) . . ? C17A N1A C18A 109.6(3) . . ? Li N2 C19 101.7(3) . . ? Li N2 C20 118.3(4) . . ? Li N2 C21 104.7(3) . . ? C19 N2 C20 111.0(5) . . ? C19 N2 C21 111.7(4) . . ? C20 N2 C21 109.1(5) . . ? Li N2A C19A 97.5(6) . . ? Li N2A C20A 119.1(7) . . ? Li N2A C21A 102.1(5) . . ? C19A N2A C20A 104.9(9) . . ? C19A N2A C21A 120.9(10) . . ? C20A N2A C21A 112.3(8) . . ? Li N3 C22 104.7(3) . . ? Li N3 C23 102.2(4) . . ? Li N3 C24 116.9(6) . . ? C22 N3 C23 111.7(5) . . ? C22 N3 C24 115.8(6) . . ? C23 N3 C24 104.9(5) . . ? Li N3A C22A 95.7(5) . . ? Li N3A C23A 115.6(6) . . ? Li N3A C24A 114.5(7) . . ? C22A N3A C23A 109.4(3) . . ? C22A N3A C24A 109.1(4) . . ? C23A N3A C24A 111.2(4) . . ? Zn C1 C2 110.6(6) . . ? Zn C1 C3 108.8(6) . . ? Zn C1 C4 112.1(7) . . ? C2 C1 C3 111.3(9) . . ? C2 C1 C4 106.1(8) . . ? C3 C1 C4 107.9(7) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Zn C1A C2A 109.6(9) . . ? Zn C1A C3A 111.4(9) . . ? Zn C1A C4A 111.9(10) . . ? C2A C1A C3A 109.0(12) . . ? C2A C1A C4A 106.0(11) . . ? C3A C1A C4A 108.7(11) . . ? C1A C2A H2A1 109.5 . . ? C1A C2A H2A2 109.5 . . ? C1A C2A H2A3 109.5 . . ? H2A1 C2A H2A2 109.5 . . ? H2A1 C2A H2A3 109.5 . . ? H2A2 C2A H2A3 109.5 . . ? C1A C3A H3A1 109.5 . . ? C1A C3A H3A2 109.5 . . ? C1A C3A H3A3 109.5 . . ? H3A1 C3A H3A2 109.5 . . ? H3A1 C3A H3A3 109.5 . . ? H3A2 C3A H3A3 109.5 . . ? C1A C4A H4A1 109.5 . . ? C1A C4A H4A2 109.5 . . ? C1A C4A H4A3 109.5 . . ? H4A1 C4A H4A2 109.5 . . ? H4A1 C4A H4A3 109.5 . . ? H4A2 C4A H4A3 109.5 . . ? Zn C5 C6 107.8(5) . . ? Zn C5 C7 109.9(6) . . ? Zn C5 C8 111.9(6) . . ? C6 C5 C7 107.2(7) . . ? C6 C5 C8 110.2(8) . . ? C7 C5 C8 109.6(9) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Zn C5A C6A 112.5(5) . . ? Zn C5A C7A 107.3(6) . . ? Zn C5A C8A 113.7(6) . . ? C6A C5A C7A 107.6(7) . . ? C6A C5A C8A 106.1(8) . . ? C7A C5A C8A 109.6(8) . . ? C5A C6A H6A1 109.5 . . ? C5A C6A H6A2 109.5 . . ? C5A C6A H6A3 109.5 . . ? H6A1 C6A H6A2 109.5 . . ? H6A1 C6A H6A3 109.5 . . ? H6A2 C6A H6A3 109.5 . . ? C5A C7A H7A1 109.5 . . ? C5A C7A H7A2 109.5 . . ? C5A C7A H7A3 109.5 . . ? H7A1 C7A H7A2 109.5 . . ? H7A1 C7A H7A3 109.5 . . ? H7A2 C7A H7A3 109.5 . . ? C5A C8A H8A1 109.5 . . ? C5A C8A H8A2 109.5 . . ? C5A C8A H8A3 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? Zn C9 C10 130.26(19) . . ? Zn C9 C14 117.2(2) . . ? C10 C9 C14 112.5(3) . . ? O C10 C9 122.3(2) . . ? O C10 C11 112.5(2) . . ? C9 C10 C11 125.1(3) . . ? C10 C11 H11 120.5 . . ? C10 C11 C12 119.0(3) . . ? H11 C11 C12 120.5 . . ? C11 C12 H12 120.5 . . ? C11 C12 C13 119.0(3) . . ? H12 C12 C13 120.5 . . ? C12 C13 H13 119.8 . . ? C12 C13 C14 120.3(3) . . ? H13 C13 C14 119.8 . . ? C9 C14 C13 124.0(3) . . ? C9 C14 H14 118.0 . . ? C13 C14 H14 118.0 . . ? O C15 H15A 109.5 . . ? O C15 H15B 109.5 . . ? O C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N1 C16 H16A 109.5 . . ? N1 C16 H16B 109.5 . . ? N1 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N1 C17 H17A 109.5 . . ? N1 C17 H17B 109.5 . . ? N1 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N1 C18 H18A 109.3 . . ? N1 C18 H18B 109.3 . . ? N1 C18 C19 111.8(4) . . ? H18A C18 H18B 107.9 . . ? H18A C18 C19 109.3 . . ? H18B C18 C19 109.3 . . ? N2 C19 C18 110.2(4) . . ? N2 C19 H19A 109.6 . . ? N2 C19 H19B 109.6 . . ? C18 C19 H19A 109.6 . . ? C18 C19 H19B 109.6 . . ? H19A C19 H19B 108.1 . . ? N2 C20 H20A 109.5 . . ? N2 C20 H20B 109.5 . . ? N2 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N2 C21 H21A 109.2 . . ? N2 C21 H21B 109.2 . . ? N2 C21 C22 112.1(5) . . ? H21A C21 H21B 107.9 . . ? H21A C21 C22 109.2 . . ? H21B C21 C22 109.2 . . ? N3 C22 C21 113.3(5) . . ? N3 C22 H22A 108.9 . . ? N3 C22 H22B 108.9 . . ? C21 C22 H22A 108.9 . . ? C21 C22 H22B 108.9 . . ? H22A C22 H22B 107.7 . . ? N3 C23 H23A 109.5 . . ? N3 C23 H23B 109.5 . . ? N3 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N3 C24 H24A 109.5 . . ? N3 C24 H24B 109.5 . . ? N3 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N1A C16A H16D 109.5 . . ? N1A C16A H16E 109.5 . . ? N1A C16A H16F 109.5 . . ? H16D C16A H16E 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? N1A C17A H17D 109.5 . . ? N1A C17A H17E 109.5 . . ? N1A C17A H17F 109.5 . . ? H17D C17A H17E 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? N1A C18A H18C 108.9 . . ? N1A C18A H18D 108.9 . . ? N1A C18A C19A 113.4(8) . . ? H18C C18A H18D 107.7 . . ? H18C C18A C19A 108.9 . . ? H18D C18A C19A 108.9 . . ? N2A C19A C18A 115.2(9) . . ? N2A C19A H19C 108.5 . . ? N2A C19A H19D 108.5 . . ? C18A C19A H19C 108.5 . . ? C18A C19A H19D 108.5 . . ? H19C C19A H19D 107.5 . . ? N2A C20A H20D 109.5 . . ? N2A C20A H20E 109.5 . . ? N2A C20A H20F 109.5 . . ? H20D C20A H20E 109.5 . . ? H20D C20A H20F 109.5 . . ? H20E C20A H20F 109.5 . . ? N2A C21A H21C 109.9 . . ? N2A C21A H21D 109.9 . . ? N2A C21A C22A 109.0(8) . . ? H21C C21A H21D 108.3 . . ? H21C C21A C22A 109.9 . . ? H21D C21A C22A 109.9 . . ? N3A C22A C21A 113.6(7) . . ? N3A C22A H22C 108.8 . . ? N3A C22A H22D 108.8 . . ? C21A C22A H22C 108.8 . . ? C21A C22A H22D 108.8 . . ? H22C C22A H22D 107.7 . . ? N3A C23A H23D 109.5 . . ? N3A C23A H23E 109.5 . . ? N3A C23A H23F 109.5 . . ? H23D C23A H23E 109.5 . . ? H23D C23A H23F 109.5 . . ? H23E C23A H23F 109.5 . . ? N3A C24A H24D 109.5 . . ? N3A C24A H24E 109.5 . . ? N3A C24A H24F 109.5 . . ? H24D C24A H24E 109.5 . . ? H24D C24A H24F 109.5 . . ? H24E C24A H24F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.852 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.492 _refine_diff_density_min -0.389 _refine_diff_density_rms 0.040 #===END