# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012 data_global _journal_name_full 'New J.Chem.' _journal_coden_cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Jorg Sassmannshausenwa' _publ_contact_author_email j.sassmannshausen@ucl.ac.uk loop_ _publ_author_name 'Jorg Sassmannshausen' 'Jan Klett' A.R.Kennedy 'John Parkinson' 'David Armstrong' data_jkjan40 _database_code_depnum_ccdc_archive 'CCDC 903610' #TrackingRef 'JKJAN40.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H40 Li N3 Zn' _chemical_formula_weight 382.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.6264(6) _cell_length_b 14.7725(7) _cell_length_c 14.6357(10) _cell_angle_alpha 90.00 _cell_angle_beta 104.793(7) _cell_angle_gamma 90.00 _cell_volume 2221.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 6996 _cell_measurement_theta_min 3.1204 _cell_measurement_theta_max 71.7226 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.145 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832 _exptl_absorpt_coefficient_mu 1.539 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.83554 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0268 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10596 _diffrn_reflns_av_R_equivalents 0.0182 _diffrn_reflns_av_sigmaI/netI 0.0143 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 4.33 _diffrn_reflns_theta_max 71.86 _reflns_number_total 4254 _reflns_number_gt 3676 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0603P)^2^+3.5142P] 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 4254 _refine_ls_number_parameters 268 _refine_ls_number_restraints 129 _refine_ls_R_factor_all 0.0664 _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_ref 0.1562 _refine_ls_wR_factor_gt 0.1503 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.042 _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 Li1 Li 0.2850(5) 0.3185(4) 0.2590(4) 0.0445(11) Uani 1 1 d . . . Zn1 Zn 0.46114(5) 0.18840(3) 0.22668(4) 0.0578(2) Uani 1 1 d . A . C11 C 0.3455(4) 0.1508(3) 0.3110(3) 0.0551(12) Uani 0.926(9) 1 d PD A 1 H11A H 0.2554 0.1643 0.2893 0.066 Uiso 0.926(9) 1 calc PR A 1 C12 C 0.3828(5) 0.1110(4) 0.3901(3) 0.0831(17) Uani 0.926(9) 1 d PD A 1 H12C H 0.4720 0.0962 0.4146 0.100 Uiso 0.926(9) 1 calc PR A 1 H12D H 0.3214 0.0960 0.4248 0.100 Uiso 0.926(9) 1 calc PR A 1 C11A C 0.419(5) 0.170(3) 0.344(4) 0.0551(12) Uani 0.07 1 d PD A 2 H11B H 0.4764 0.1926 0.4008 0.066 Uiso 0.074(9) 1 calc PR A 2 C12A C 0.316(6) 0.128(6) 0.349(6) 0.0831(17) Uani 0.07 1 d PD A 2 H12A H 0.2588 0.1055 0.2926 0.100 Uiso 0.074(9) 1 calc PR A 2 H12B H 0.2968 0.1196 0.4080 0.100 Uiso 0.074(9) 1 calc PR A 2 C21 C 0.6147(6) 0.1122(4) 0.2148(5) 0.0586(16) Uani 0.691(10) 1 d P A 1 H21A H 0.6865 0.1097 0.2689 0.070 Uiso 0.691(10) 1 calc PR A 1 C22 C 0.6260(8) 0.0667(5) 0.1421(6) 0.077(2) Uani 0.691(10) 1 d P A 1 H22C H 0.5572 0.0667 0.0859 0.093 Uiso 0.691(10) 1 calc PR A 1 H22D H 0.7031 0.0332 0.1447 0.093 Uiso 0.691(10) 1 calc PR A 1 C21A C 0.5587(13) 0.1112(8) 0.1562(11) 0.0586(16) Uani 0.31 1 d P A 2 H21B H 0.5248 0.0990 0.0908 0.070 Uiso 0.309(10) 1 calc PR A 2 C22A C 0.667(2) 0.0789(12) 0.2012(14) 0.077(2) Uani 0.31 1 d P A 2 H22A H 0.6997 0.0916 0.2666 0.093 Uiso 0.309(10) 1 calc PR A 2 H22B H 0.7157 0.0419 0.1696 0.093 Uiso 0.309(10) 1 calc PR A 2 N31 N 0.4114(2) 0.31483(15) 0.17314(17) 0.0372(5) Uani 1 1 d . A . C32 C 0.3527(3) 0.3095(2) 0.0704(2) 0.0538(8) Uani 1 1 d . . . C321 C 0.2627(4) 0.2265(3) 0.0556(3) 0.0792(13) Uani 1 1 d . A . H32A H 0.3148 0.1717 0.0746 0.119 Uiso 1 1 calc R . . H32B H 0.2159 0.2220 -0.0112 0.119 Uiso 1 1 calc R . . H32C H 0.2000 0.2328 0.0940 0.119 Uiso 1 1 calc R . . C322 C 0.2707(3) 0.3928(3) 0.0300(2) 0.0676(11) Uani 1 1 d . A . H32D H 0.3284 0.4432 0.0245 0.101 Uiso 1 1 calc R . . H32E H 0.2167 0.4102 0.0723 0.101 Uiso 1 1 calc R . . H32F H 0.2146 0.3783 -0.0325 0.101 Uiso 1 1 calc R . . C33 C 0.4558(4) 0.2934(3) 0.0143(3) 0.0718(11) Uani 1 1 d . A . H33A H 0.4928 0.2319 0.0283 0.086 Uiso 1 1 calc R . . H33B H 0.4133 0.2965 -0.0542 0.086 Uiso 1 1 calc R . . C34 C 0.5648(4) 0.3622(3) 0.0383(3) 0.0703(11) Uani 1 1 d . . . H34A H 0.6314 0.3476 0.0042 0.084 Uiso 1 1 calc R A . H34B H 0.5301 0.4233 0.0186 0.084 Uiso 1 1 calc R . . C35 C 0.6253(3) 0.3608(2) 0.1437(3) 0.0626(10) Uani 1 1 d . A . H35A H 0.6930 0.4084 0.1596 0.075 Uiso 1 1 calc R . . H35B H 0.6685 0.3017 0.1613 0.075 Uiso 1 1 calc R . . C36 C 0.5260(3) 0.3762(2) 0.2019(2) 0.0465(7) Uani 1 1 d . . . C361 C 0.5912(3) 0.3539(3) 0.3052(3) 0.0627(10) Uani 1 1 d . A . H36A H 0.5285 0.3624 0.3433 0.094 Uiso 1 1 calc R . . H36B H 0.6658 0.3942 0.3283 0.094 Uiso 1 1 calc R . . H36C H 0.6210 0.2909 0.3101 0.094 Uiso 1 1 calc R . . C362 C 0.4883(3) 0.4776(2) 0.1981(3) 0.0559(8) Uani 1 1 d . A . H36D H 0.4634 0.4979 0.1322 0.084 Uiso 1 1 calc R . . H36E H 0.5628 0.5132 0.2334 0.084 Uiso 1 1 calc R . . H36F H 0.4148 0.4860 0.2264 0.084 Uiso 1 1 calc R . . N41 N 0.2922(6) 0.4067(4) 0.3873(7) 0.0472(14) Uani 0.586(4) 1 d PDU A 1 C411 C 0.3638(7) 0.4941(4) 0.4020(5) 0.0584(13) Uani 0.586(4) 1 d PU A 1 H41A H 0.3480 0.5249 0.4573 0.088 Uiso 0.586(4) 1 calc PR A 1 H41B H 0.3334 0.5324 0.3460 0.088 Uiso 0.586(4) 1 calc PR A 1 H41C H 0.4572 0.4826 0.4123 0.088 Uiso 0.586(4) 1 calc PR A 1 C412 C 0.339(3) 0.350(3) 0.472(2) 0.061(2) Uani 0.586(4) 1 d PDU A 1 H41D H 0.3181 0.3783 0.5261 0.091 Uiso 0.586(4) 1 calc PR A 1 H41E H 0.4337 0.3420 0.4840 0.091 Uiso 0.586(4) 1 calc PR A 1 H41F H 0.2971 0.2901 0.4605 0.091 Uiso 0.586(4) 1 calc PR A 1 C42 C 0.1537(5) 0.4285(4) 0.3742(4) 0.0522(11) Uani 0.586(4) 1 d PDU A 1 H42A H 0.1302 0.4795 0.3292 0.063 Uiso 0.586(4) 1 calc PR A 1 H42B H 0.1392 0.4482 0.4354 0.063 Uiso 0.586(4) 1 calc PR A 1 C43 C 0.0660(6) 0.3489(4) 0.3373(5) 0.0515(12) Uani 0.586(4) 1 d PDU A 1 H43A H 0.0884 0.2987 0.3835 0.062 Uiso 0.586(4) 1 calc PR A 1 H43B H -0.0251 0.3666 0.3331 0.062 Uiso 0.586(4) 1 calc PR A 1 N44 N 0.0744(17) 0.3155(9) 0.2440(4) 0.0477(12) Uani 0.586(4) 1 d PDU A 1 C441 C 0.0134(6) 0.3815(6) 0.1714(5) 0.0598(16) Uani 0.586(4) 1 d PDU A 1 H44A H -0.0755 0.3940 0.1757 0.090 Uiso 0.586(4) 1 calc PR A 1 H44B H 0.0108 0.3569 0.1088 0.090 Uiso 0.586(4) 1 calc PR A 1 H44C H 0.0640 0.4377 0.1812 0.090 Uiso 0.586(4) 1 calc PR A 1 C442 C 0.004(4) 0.2286(18) 0.224(3) 0.064(3) Uani 0.586(4) 1 d PDU A 1 H44D H -0.0880 0.2381 0.2212 0.096 Uiso 0.586(4) 1 calc PR A 1 H44E H 0.0415 0.1851 0.2741 0.096 Uiso 0.586(4) 1 calc PR A 1 H44F H 0.0124 0.2050 0.1632 0.096 Uiso 0.586(4) 1 calc PR A 1 N41A N 0.2667(9) 0.3780(6) 0.3893(11) 0.0472(14) Uani 0.41 1 d PDU A 2 C413 C 0.2871(10) 0.4767(6) 0.3893(7) 0.0584(13) Uani 0.41 1 d PDU A 2 H41G H 0.2718 0.5028 0.4471 0.088 Uiso 0.414(4) 1 calc PR A 2 H41H H 0.2263 0.5035 0.3341 0.088 Uiso 0.414(4) 1 calc PR A 2 H41I H 0.3766 0.4894 0.3867 0.088 Uiso 0.414(4) 1 calc PR A 2 C414 C 0.355(4) 0.343(4) 0.477(3) 0.061(2) Uani 0.41 1 d PDU A 2 H41J H 0.3359 0.3730 0.5313 0.091 Uiso 0.414(4) 1 calc PR A 2 H41K H 0.4453 0.3556 0.4758 0.091 Uiso 0.414(4) 1 calc PR A 2 H41L H 0.3427 0.2777 0.4808 0.091 Uiso 0.414(4) 1 calc PR A 2 C42A C 0.1302(7) 0.3575(6) 0.3878(6) 0.0522(11) Uani 0.41 1 d PDU A 2 H42C H 0.1042 0.3953 0.4358 0.063 Uiso 0.414(4) 1 calc PR A 2 H42D H 0.1239 0.2933 0.4056 0.063 Uiso 0.414(4) 1 calc PR A 2 C43A C 0.0362(8) 0.3741(7) 0.2923(6) 0.0515(12) Uani 0.41 1 d PDU A 2 H43C H -0.0539 0.3620 0.2963 0.062 Uiso 0.414(4) 1 calc PR A 2 H43D H 0.0415 0.4382 0.2739 0.062 Uiso 0.414(4) 1 calc PR A 2 N44A N 0.068(3) 0.3149(13) 0.2204(7) 0.0477(12) Uani 0.41 1 d PDU A 2 C443 C -0.0023(10) 0.3505(9) 0.1274(6) 0.0598(16) Uani 0.41 1 d PDU A 2 H44G H -0.0959 0.3516 0.1229 0.090 Uiso 0.414(4) 1 calc PR A 2 H44H H 0.0144 0.3115 0.0776 0.090 Uiso 0.414(4) 1 calc PR A 2 H44I H 0.0279 0.4120 0.1198 0.090 Uiso 0.414(4) 1 calc PR A 2 C444 C 0.018(6) 0.223(3) 0.232(4) 0.064(3) Uani 0.41 1 d PDU A 2 H44J H -0.0762 0.2258 0.2231 0.096 Uiso 0.414(4) 1 calc PR A 2 H44K H 0.0593 0.2014 0.2963 0.096 Uiso 0.414(4) 1 calc PR A 2 H44L H 0.0394 0.1823 0.1859 0.096 Uiso 0.414(4) 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 Li1 0.042(3) 0.048(3) 0.048(3) -0.003(2) 0.019(2) -0.002(2) Zn1 0.0650(3) 0.0360(3) 0.0870(4) 0.0039(2) 0.0460(3) 0.00223(19) C11 0.049(2) 0.046(2) 0.079(3) 0.0146(19) 0.033(2) 0.0037(17) C12 0.067(3) 0.119(5) 0.063(3) 0.004(3) 0.018(2) -0.022(3) C11A 0.049(2) 0.046(2) 0.079(3) 0.0146(19) 0.033(2) 0.0037(17) C12A 0.067(3) 0.119(5) 0.063(3) 0.004(3) 0.018(2) -0.022(3) C21 0.052(3) 0.048(2) 0.078(4) 0.009(3) 0.020(3) 0.016(2) C22 0.096(5) 0.059(3) 0.097(5) 0.026(4) 0.063(5) 0.032(3) C21A 0.052(3) 0.048(2) 0.078(4) 0.009(3) 0.020(3) 0.016(2) C22A 0.096(5) 0.059(3) 0.097(5) 0.026(4) 0.063(5) 0.032(3) N31 0.0346(12) 0.0380(12) 0.0414(12) -0.0009(10) 0.0141(10) -0.0029(9) C32 0.0537(18) 0.067(2) 0.0468(17) -0.0061(15) 0.0240(15) -0.0079(16) C321 0.084(3) 0.100(3) 0.057(2) -0.028(2) 0.025(2) -0.039(3) C322 0.0508(19) 0.106(3) 0.0471(19) 0.013(2) 0.0136(15) 0.005(2) C33 0.093(3) 0.073(3) 0.066(2) -0.003(2) 0.052(2) 0.002(2) C34 0.077(2) 0.057(2) 0.099(3) 0.020(2) 0.064(2) 0.0146(19) C35 0.0436(17) 0.0472(19) 0.107(3) 0.0210(19) 0.0374(19) 0.0043(15) C36 0.0362(14) 0.0372(15) 0.067(2) 0.0059(14) 0.0144(14) -0.0012(12) C361 0.0459(18) 0.057(2) 0.075(2) 0.0105(18) -0.0038(17) -0.0060(16) C362 0.0555(19) 0.0396(17) 0.075(2) 0.0048(16) 0.0212(17) -0.0012(14) N41 0.048(3) 0.046(4) 0.0475(16) -0.006(3) 0.013(2) 0.005(2) C411 0.063(3) 0.046(3) 0.065(3) -0.016(2) 0.013(3) -0.003(3) C412 0.066(6) 0.064(5) 0.050(3) 0.0009(19) 0.012(3) 0.016(5) C42 0.054(2) 0.054(2) 0.053(2) -0.003(2) 0.022(2) 0.009(2) C43 0.046(3) 0.063(3) 0.052(3) 0.006(3) 0.024(3) 0.004(2) N44 0.039(2) 0.0549(17) 0.055(3) 0.002(3) 0.021(4) -0.0024(13) C441 0.039(2) 0.090(5) 0.051(4) 0.008(3) 0.014(3) 0.005(3) C442 0.042(7) 0.067(3) 0.085(5) -0.006(3) 0.017(4) -0.015(4) N41A 0.048(3) 0.046(4) 0.0475(16) -0.006(3) 0.013(2) 0.005(2) C413 0.063(3) 0.046(3) 0.065(3) -0.016(2) 0.013(3) -0.003(3) C414 0.066(6) 0.064(5) 0.050(3) 0.0009(19) 0.012(3) 0.016(5) C42A 0.054(2) 0.054(2) 0.053(2) -0.003(2) 0.022(2) 0.009(2) C43A 0.046(3) 0.063(3) 0.052(3) 0.006(3) 0.024(3) 0.004(2) N44A 0.039(2) 0.0549(17) 0.055(3) 0.002(3) 0.021(4) -0.0024(13) C443 0.039(2) 0.090(5) 0.051(4) 0.008(3) 0.014(3) 0.005(3) C444 0.042(7) 0.067(3) 0.085(5) -0.006(3) 0.017(4) -0.015(4) _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 Li1 N31 2.061(5) . ? Li1 N41A 2.152(16) . ? Li1 N44 2.193(19) . ? Li1 N44A 2.23(3) . ? Li1 N41 2.271(11) . ? Li1 C11 2.622(6) . ? Li1 C11A 2.74(5) . ? Li1 Zn1 2.806(5) . ? Zn1 C11A 1.91(5) . ? Zn1 C21A 1.997(13) . ? Zn1 C21 2.025(6) . ? Zn1 C11 2.029(4) . ? Zn1 N31 2.042(2) . ? C11 C12 1.268(6) . ? C11 H11A 0.9500 . ? C12 H12C 0.9500 . ? C12 H12D 0.9500 . ? C11A C12A 1.27(2) . ? C11A H11B 0.9500 . ? C12A H12A 0.9500 . ? C12A H12B 0.9500 . ? C21 C22 1.291(10) . ? C21 H21A 0.9500 . ? C22 H22C 0.9500 . ? C22 H22D 0.9500 . ? C21A C22A 1.26(3) . ? C21A H21B 0.9500 . ? C22A H22A 0.9500 . ? C22A H22B 0.9500 . ? N31 C32 1.475(4) . ? N31 C36 1.490(4) . ? C32 C322 1.537(5) . ? C32 C321 1.537(5) . ? C32 C33 1.546(5) . ? C321 H32A 0.9800 . ? C321 H32B 0.9800 . ? C321 H32C 0.9800 . ? C322 H32D 0.9800 . ? C322 H32E 0.9800 . ? C322 H32F 0.9800 . ? C33 C34 1.513(6) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.512(6) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.533(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C361 1.529(5) . ? C36 C362 1.548(4) . ? C361 H36A 0.9800 . ? C361 H36B 0.9800 . ? C361 H36C 0.9800 . ? C362 H36D 0.9800 . ? C362 H36E 0.9800 . ? C362 H36F 0.9800 . ? N41 C42 1.471(7) . ? N41 C412 1.473(7) . ? N41 C411 1.485(8) . ? C411 H41A 0.9800 . ? C411 H41B 0.9800 . ? C411 H41C 0.9800 . ? C412 H41D 0.9800 . ? C412 H41E 0.9800 . ? C412 H41F 0.9800 . ? C42 C43 1.512(7) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 N44 1.476(7) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? N44 C441 1.466(8) . ? N44 C442 1.476(9) . ? C441 H44A 0.9800 . ? C441 H44B 0.9800 . ? C441 H44C 0.9800 . ? C442 H44D 0.9800 . ? C442 H44E 0.9800 . ? C442 H44F 0.9800 . ? N41A C414 1.472(9) . ? N41A C413 1.474(8) . ? N41A C42A 1.478(8) . ? C413 H41G 0.9800 . ? C413 H41H 0.9800 . ? C413 H41I 0.9800 . ? C414 H41J 0.9800 . ? C414 H41K 0.9800 . ? C414 H41L 0.9800 . ? C42A C43A 1.516(8) . ? C42A H42C 0.9900 . ? C42A H42D 0.9900 . ? C43A N44A 1.471(9) . ? C43A H43C 0.9900 . ? C43A H43D 0.9900 . ? N44A C443 1.471(9) . ? N44A C444 1.475(10) . ? C443 H44G 0.9800 . ? C443 H44H 0.9800 . ? C443 H44I 0.9800 . ? C444 H44J 0.9800 . ? C444 H44K 0.9800 . ? C444 H44L 0.9800 . ? 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 N31 Li1 N41A 140.5(3) . . ? N31 Li1 N44 138.2(3) . . ? N41A Li1 N44 77.1(3) . . ? N31 Li1 N44A 129.6(4) . . ? N41A Li1 N44A 85.0(4) . . ? N44 Li1 N44A 8.6(4) . . ? N31 Li1 N41 129.0(3) . . ? N41A Li1 N41 12.8(3) . . ? N44 Li1 N41 85.0(3) . . ? N44A Li1 N41 92.1(4) . . ? N31 Li1 C11 90.1(2) . . ? N41A Li1 C11 101.5(4) . . ? N44 Li1 C11 100.3(4) . . ? N44A Li1 C11 102.2(5) . . ? N41 Li1 C11 110.4(3) . . ? N31 Li1 C11A 85.0(10) . . ? N41A Li1 C11A 94.4(13) . . ? N44 Li1 C11A 115.4(10) . . ? N44A Li1 C11A 118.8(12) . . ? N41 Li1 C11A 100.3(13) . . ? C11 Li1 C11A 18.3(12) . . ? N31 Li1 Zn1 46.57(12) . . ? N41A Li1 Zn1 130.1(4) . . ? N44 Li1 Zn1 132.6(4) . . ? N44A Li1 Zn1 129.2(4) . . ? N41 Li1 Zn1 130.5(3) . . ? C11 Li1 Zn1 43.73(12) . . ? C11A Li1 Zn1 40.2(11) . . ? C11A Zn1 C21A 131.1(14) . . ? C11A Zn1 C21 112.2(15) . . ? C21A Zn1 C21 26.1(4) . . ? C11A Zn1 C11 25.0(18) . . ? C21A Zn1 C11 129.3(4) . . ? C21 Zn1 C11 121.77(19) . . ? C11A Zn1 N31 112.3(14) . . ? C21A Zn1 N31 116.2(4) . . ? C21 Zn1 N31 127.62(17) . . ? C11 Zn1 N31 110.24(12) . . ? C11A Zn1 Li1 68.0(14) . . ? C21A Zn1 Li1 159.3(4) . . ? C21 Zn1 Li1 169.0(2) . . ? C11 Zn1 Li1 63.32(15) . . ? N31 Zn1 Li1 47.14(12) . . ? C12 C11 Zn1 125.9(4) . . ? C12 C11 Li1 134.4(4) . . ? Zn1 C11 Li1 72.95(16) . . ? C12 C11 H11A 117.1 . . ? Zn1 C11 H11A 117.1 . . ? Li1 C11 H11A 63.5 . . ? C11 C12 H12C 120.0 . . ? C11 C12 H12D 120.0 . . ? H12C C12 H12D 120.0 . . ? C12A C11A Zn1 121(6) . . ? C12A C11A Li1 93(5) . . ? Zn1 C11A Li1 71.8(16) . . ? C12A C11A H11B 119.5 . . ? Zn1 C11A H11B 119.5 . . ? Li1 C11A H11B 105.0 . . ? C11A C12A H12A 120.0 . . ? C11A C12A H12B 120.0 . . ? H12A C12A H12B 120.0 . . ? C22 C21 Zn1 127.4(6) . . ? C22 C21 H21A 116.3 . . ? Zn1 C21 H21A 116.3 . . ? C21 C22 H22C 120.0 . . ? C21 C22 H22D 120.0 . . ? H22C C22 H22D 120.0 . . ? C22A C21A Zn1 118.1(14) . . ? C22A C21A H21B 121.0 . . ? Zn1 C21A H21B 121.0 . . ? C21A C22A H22A 120.0 . . ? C21A C22A H22B 120.0 . . ? H22A C22A H22B 120.0 . . ? C32 N31 C36 115.0(2) . . ? C32 N31 Zn1 110.07(19) . . ? C36 N31 Zn1 109.60(17) . . ? C32 N31 Li1 116.8(2) . . ? C36 N31 Li1 115.1(2) . . ? Zn1 N31 Li1 86.28(17) . . ? N31 C32 C322 113.6(3) . . ? N31 C32 C321 105.8(3) . . ? C322 C32 C321 108.3(3) . . ? N31 C32 C33 112.2(3) . . ? C322 C32 C33 109.2(3) . . ? C321 C32 C33 107.6(3) . . ? C32 C321 H32A 109.5 . . ? C32 C321 H32B 109.5 . . ? H32A C321 H32B 109.5 . . ? C32 C321 H32C 109.5 . . ? H32A C321 H32C 109.5 . . ? H32B C321 H32C 109.5 . . ? C32 C322 H32D 109.5 . . ? C32 C322 H32E 109.5 . . ? H32D C322 H32E 109.5 . . ? C32 C322 H32F 109.5 . . ? H32D C322 H32F 109.5 . . ? H32E C322 H32F 109.5 . . ? C34 C33 C32 112.1(3) . . ? C34 C33 H33A 109.2 . . ? C32 C33 H33A 109.2 . . ? C34 C33 H33B 109.2 . . ? C32 C33 H33B 109.2 . . ? H33A C33 H33B 107.9 . . ? C35 C34 C33 109.2(3) . . ? C35 C34 H34A 109.8 . . ? C33 C34 H34A 109.8 . . ? C35 C34 H34B 109.8 . . ? C33 C34 H34B 109.8 . . ? H34A C34 H34B 108.3 . . ? C34 C35 C36 113.0(3) . . ? C34 C35 H35A 109.0 . . ? C36 C35 H35A 109.0 . . ? C34 C35 H35B 109.0 . . ? C36 C35 H35B 109.0 . . ? H35A C35 H35B 107.8 . . ? N31 C36 C361 106.2(2) . . ? N31 C36 C35 112.4(3) . . ? C361 C36 C35 108.3(3) . . ? N31 C36 C362 113.2(2) . . ? C361 C36 C362 106.9(3) . . ? C35 C36 C362 109.4(3) . . ? C36 C361 H36A 109.5 . . ? C36 C361 H36B 109.5 . . ? H36A C361 H36B 109.5 . . ? C36 C361 H36C 109.5 . . ? H36A C361 H36C 109.5 . . ? H36B C361 H36C 109.5 . . ? C36 C362 H36D 109.5 . . ? C36 C362 H36E 109.5 . . ? H36D C362 H36E 109.5 . . ? C36 C362 H36F 109.5 . . ? H36D C362 H36F 109.5 . . ? H36E C362 H36F 109.5 . . ? C42 N41 C412 110.4(14) . . ? C42 N41 C411 106.7(5) . . ? C412 N41 C411 109.0(15) . . ? C42 N41 Li1 101.3(5) . . ? C412 N41 Li1 107(2) . . ? C411 N41 Li1 121.7(6) . . ? N41 C42 C43 112.4(5) . . ? N41 C42 H42A 109.1 . . ? C43 C42 H42A 109.1 . . ? N41 C42 H42B 109.1 . . ? C43 C42 H42B 109.1 . . ? H42A C42 H42B 107.8 . . ? N44 C43 C42 114.4(9) . . ? N44 C43 H43A 108.7 . . ? C42 C43 H43A 108.7 . . ? N44 C43 H43B 108.7 . . ? C42 C43 H43B 108.7 . . ? H43A C43 H43B 107.6 . . ? C441 N44 C442 109.1(16) . . ? C441 N44 C43 109.2(7) . . ? C442 N44 C43 109(2) . . ? C441 N44 Li1 108.1(10) . . ? C442 N44 Li1 119(2) . . ? C43 N44 Li1 101.6(8) . . ? C414 N41A C413 107(2) . . ? C414 N41A C42A 110.3(18) . . ? C413 N41A C42A 110.3(8) . . ? C414 N41A Li1 116(3) . . ? C413 N41A Li1 111.0(9) . . ? C42A N41A Li1 102.4(8) . . ? N41A C413 H41G 109.5 . . ? N41A C413 H41H 109.5 . . ? H41G C413 H41H 109.5 . . ? N41A C413 H41I 109.5 . . ? H41G C413 H41I 109.5 . . ? H41H C413 H41I 109.5 . . ? N41A C414 H41J 109.5 . . ? N41A C414 H41K 109.5 . . ? H41J C414 H41K 109.5 . . ? N41A C414 H41L 109.5 . . ? H41J C414 H41L 109.5 . . ? H41K C414 H41L 109.5 . . ? N41A C42A C43A 113.1(8) . . ? N41A C42A H42C 109.0 . . ? C43A C42A H42C 109.0 . . ? N41A C42A H42D 109.0 . . ? C43A C42A H42D 109.0 . . ? H42C C42A H42D 107.8 . . ? N44A C43A C42A 110.3(8) . . ? N44A C43A H43C 109.6 . . ? C42A C43A H43C 109.6 . . ? N44A C43A H43D 109.6 . . ? C42A C43A H43D 109.6 . . ? H43C C43A H43D 108.1 . . ? C443 N44A C43A 107.2(9) . . ? C443 N44A C444 109(2) . . ? C43A N44A C444 108(3) . . ? C443 N44A Li1 118.1(15) . . ? C43A N44A Li1 102.4(12) . . ? C444 N44A Li1 112(3) . . ? N44A C443 H44G 109.5 . . ? N44A C443 H44H 109.5 . . ? H44G C443 H44H 109.5 . . ? N44A C443 H44I 109.5 . . ? H44G C443 H44I 109.5 . . ? H44H C443 H44I 109.5 . . ? N44A C444 H44J 109.5 . . ? N44A C444 H44K 109.5 . . ? H44J C444 H44K 109.5 . . ? N44A C444 H44L 109.5 . . ? H44J C444 H44L 109.5 . . ? H44K C444 H44L 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N31 Li1 Zn1 C11A 159.0(19) . . . . ? N41A Li1 Zn1 C11A 33(2) . . . . ? N44 Li1 Zn1 C11A -79(2) . . . . ? N44A Li1 Zn1 C11A -90(2) . . . . ? N41 Li1 Zn1 C11A 50(2) . . . . ? C11 Li1 Zn1 C11A -27.0(19) . . . . ? N31 Li1 Zn1 C21A -41.6(11) . . . . ? N41A Li1 Zn1 C21A -167.8(11) . . . . ? N44 Li1 Zn1 C21A 80.1(12) . . . . ? N44A Li1 Zn1 C21A 69.6(13) . . . . ? N41 Li1 Zn1 C21A -150.9(11) . . . . ? C11 Li1 Zn1 C21A 132.4(11) . . . . ? C11A Li1 Zn1 C21A 159(2) . . . . ? N31 Li1 Zn1 C21 66.0(11) . . . . ? N41A Li1 Zn1 C21 -60.3(12) . . . . ? N44 Li1 Zn1 C21 -172.4(10) . . . . ? N44A Li1 Zn1 C21 177.1(11) . . . . ? N41 Li1 Zn1 C21 -43.4(12) . . . . ? C11 Li1 Zn1 C21 -120.1(11) . . . . ? C11A Li1 Zn1 C21 -93(2) . . . . ? N31 Li1 Zn1 C11 -174.0(2) . . . . ? N41A Li1 Zn1 C11 59.8(4) . . . . ? N44 Li1 Zn1 C11 -52.3(4) . . . . ? N44A Li1 Zn1 C11 -62.8(6) . . . . ? N41 Li1 Zn1 C11 76.7(4) . . . . ? C11A Li1 Zn1 C11 27.0(19) . . . . ? N41A Li1 Zn1 N31 -126.2(4) . . . . ? N44 Li1 Zn1 N31 121.6(5) . . . . ? N44A Li1 Zn1 N31 111.1(6) . . . . ? N41 Li1 Zn1 N31 -109.4(4) . . . . ? C11 Li1 Zn1 N31 174.0(2) . . . . ? C11A Li1 Zn1 N31 -159.0(19) . . . . ? C11A Zn1 C11 C12 -38(3) . . . . ? C21A Zn1 C11 C12 66.8(8) . . . . ? C21 Zn1 C11 C12 35.9(6) . . . . ? N31 Zn1 C11 C12 -137.6(4) . . . . ? Li1 Zn1 C11 C12 -132.9(5) . . . . ? C11A Zn1 C11 Li1 95(3) . . . . ? C21A Zn1 C11 Li1 -160.3(6) . . . . ? C21 Zn1 C11 Li1 168.8(2) . . . . ? N31 Zn1 C11 Li1 -4.72(17) . . . . ? N31 Li1 C11 C12 128.3(6) . . . . ? N41A Li1 C11 C12 -13.7(6) . . . . ? N44 Li1 C11 C12 -92.5(6) . . . . ? N44A Li1 C11 C12 -101.0(6) . . . . ? N41 Li1 C11 C12 -4.0(6) . . . . ? C11A Li1 C11 C12 55(3) . . . . ? Zn1 Li1 C11 C12 123.9(6) . . . . ? N31 Li1 C11 Zn1 4.38(16) . . . . ? N41A Li1 C11 Zn1 -137.6(3) . . . . ? N44 Li1 C11 Zn1 143.7(3) . . . . ? N44A Li1 C11 Zn1 135.1(3) . . . . ? N41 Li1 C11 Zn1 -127.9(3) . . . . ? C11A Li1 C11 Zn1 -69(3) . . . . ? C21A Zn1 C11A C12A -88(6) . . . . ? C21 Zn1 C11A C12A -109(6) . . . . ? C11 Zn1 C11A C12A 9(5) . . . . ? N31 Zn1 C11A C12A 99(6) . . . . ? Li1 Zn1 C11A C12A 83(6) . . . . ? C21A Zn1 C11A Li1 -170.5(10) . . . . ? C21 Zn1 C11A Li1 168.1(2) . . . . ? C11 Zn1 C11A Li1 -74(3) . . . . ? N31 Zn1 C11A Li1 16.5(15) . . . . ? N31 Li1 C11A C12A -137(5) . . . . ? N41A Li1 C11A C12A 83(5) . . . . ? N44 Li1 C11A C12A 5(5) . . . . ? N44A Li1 C11A C12A -4(5) . . . . ? N41 Li1 C11A C12A 94(5) . . . . ? C11 Li1 C11A C12A -31(4) . . . . ? Zn1 Li1 C11A C12A -122(6) . . . . ? N31 Li1 C11A Zn1 -15.1(14) . . . . ? N41A Li1 C11A Zn1 -155.5(14) . . . . ? N44 Li1 C11A Zn1 126.8(11) . . . . ? N44A Li1 C11A Zn1 117.8(11) . . . . ? N41 Li1 C11A Zn1 -143.9(14) . . . . ? C11 Li1 C11A Zn1 91(4) . . . . ? C11A Zn1 C21 C22 137(2) . . . . ? C21A Zn1 C21 C22 -4.7(9) . . . . ? C11 Zn1 C21 C22 110.7(6) . . . . ? N31 Zn1 C21 C22 -77.1(6) . . . . ? Li1 Zn1 C21 C22 -134.8(10) . . . . ? C11A Zn1 C21A C22A -48(3) . . . . ? C21 Zn1 C21A C22A 1.9(10) . . . . ? C11 Zn1 C21A C22A -81.1(14) . . . . ? N31 Zn1 C21A C22A 124.6(12) . . . . ? Li1 Zn1 C21A C22A 157.4(10) . . . . ? C11A Zn1 N31 C32 -138(2) . . . . ? C21A Zn1 N31 C32 47.6(5) . . . . ? C21 Zn1 N31 C32 75.5(3) . . . . ? C11 Zn1 N31 C32 -111.5(2) . . . . ? Li1 Zn1 N31 C32 -117.3(2) . . . . ? C11A Zn1 N31 C36 94(2) . . . . ? C21A Zn1 N31 C36 -79.8(5) . . . . ? C21 Zn1 N31 C36 -51.9(3) . . . . ? C11 Zn1 N31 C36 121.1(2) . . . . ? Li1 Zn1 N31 C36 115.3(3) . . . . ? C11A Zn1 N31 Li1 -21(2) . . . . ? C21A Zn1 N31 Li1 164.8(5) . . . . ? C21 Zn1 N31 Li1 -167.3(3) . . . . ? C11 Zn1 N31 Li1 5.8(2) . . . . ? N41A Li1 N31 C32 -145.1(6) . . . . ? N44 Li1 N31 C32 0.8(7) . . . . ? N44A Li1 N31 C32 0.4(8) . . . . ? N41 Li1 N31 C32 -136.8(4) . . . . ? C11 Li1 N31 C32 106.5(3) . . . . ? C11A Li1 N31 C32 124.1(14) . . . . ? Zn1 Li1 N31 C32 110.6(2) . . . . ? N41A Li1 N31 C36 -5.6(7) . . . . ? N44 Li1 N31 C36 140.2(6) . . . . ? N44A Li1 N31 C36 139.8(7) . . . . ? N41 Li1 N31 C36 2.7(5) . . . . ? C11 Li1 N31 C36 -114.1(2) . . . . ? C11A Li1 N31 C36 -96.5(14) . . . . ? Zn1 Li1 N31 C36 -109.9(2) . . . . ? N41A Li1 N31 Zn1 104.3(6) . . . . ? N44 Li1 N31 Zn1 -109.8(6) . . . . ? N44A Li1 N31 Zn1 -110.2(7) . . . . ? N41 Li1 N31 Zn1 112.6(4) . . . . ? C11 Li1 N31 Zn1 -4.17(15) . . . . ? C11A Li1 N31 Zn1 13.4(13) . . . . ? C36 N31 C32 C322 -75.7(3) . . . . ? Zn1 N31 C32 C322 160.0(2) . . . . ? Li1 N31 C32 C322 63.8(4) . . . . ? C36 N31 C32 C321 165.7(3) . . . . ? Zn1 N31 C32 C321 41.4(3) . . . . ? Li1 N31 C32 C321 -54.8(4) . . . . ? C36 N31 C32 C33 48.7(4) . . . . ? Zn1 N31 C32 C33 -75.6(3) . . . . ? Li1 N31 C32 C33 -171.8(3) . . . . ? N31 C32 C33 C34 -53.2(4) . . . . ? C322 C32 C33 C34 73.6(4) . . . . ? C321 C32 C33 C34 -169.1(4) . . . . ? C32 C33 C34 C35 56.0(4) . . . . ? C33 C34 C35 C36 -55.4(4) . . . . ? C32 N31 C36 C361 -166.1(3) . . . . ? Zn1 N31 C36 C361 -41.5(3) . . . . ? Li1 N31 C36 C361 53.7(3) . . . . ? C32 N31 C36 C35 -47.7(3) . . . . ? Zn1 N31 C36 C35 76.9(3) . . . . ? Li1 N31 C36 C35 172.1(3) . . . . ? C32 N31 C36 C362 76.9(3) . . . . ? Zn1 N31 C36 C362 -158.6(2) . . . . ? Li1 N31 C36 C362 -63.3(4) . . . . ? C34 C35 C36 N31 51.2(4) . . . . ? C34 C35 C36 C361 168.3(3) . . . . ? C34 C35 C36 C362 -75.5(4) . . . . ? N31 Li1 N41 C42 140.6(4) . . . . ? N41A Li1 N41 C42 -63.9(18) . . . . ? N44 Li1 N41 C42 -12.5(5) . . . . ? N44A Li1 N41 C42 -7.8(7) . . . . ? C11 Li1 N41 C42 -111.6(4) . . . . ? C11A Li1 N41 C42 -127.5(11) . . . . ? Zn1 Li1 N41 C42 -157.5(4) . . . . ? N31 Li1 N41 C412 -103.6(12) . . . . ? N41A Li1 N41 C412 52(2) . . . . ? N44 Li1 N41 C412 103.2(12) . . . . ? N44A Li1 N41 C412 108.0(13) . . . . ? C11 Li1 N41 C412 4.1(12) . . . . ? C11A Li1 N41 C412 -11.8(15) . . . . ? Zn1 Li1 N41 C412 -41.7(12) . . . . ? N31 Li1 N41 C411 22.7(8) . . . . ? N41A Li1 N41 C411 178(2) . . . . ? N44 Li1 N41 C411 -130.5(6) . . . . ? N44A Li1 N41 C411 -125.7(7) . . . . ? C11 Li1 N41 C411 130.4(5) . . . . ? C11A Li1 N41 C411 114.5(11) . . . . ? Zn1 Li1 N41 C411 84.6(7) . . . . ? C412 N41 C42 C43 -74(2) . . . . ? C411 N41 C42 C43 167.4(6) . . . . ? Li1 N41 C42 C43 39.0(6) . . . . ? N41 C42 C43 N44 -61.3(9) . . . . ? C42 C43 N44 C441 -71.3(13) . . . . ? C42 C43 N44 C442 169.6(18) . . . . ? C42 C43 N44 Li1 42.8(7) . . . . ? N31 Li1 N44 C441 -48.5(9) . . . . ? N41A Li1 N44 C441 110.0(7) . . . . ? N44A Li1 N44 C441 -47(5) . . . . ? N41 Li1 N44 C441 99.7(6) . . . . ? C11 Li1 N44 C441 -150.4(6) . . . . ? C11A Li1 N44 C441 -161.2(15) . . . . ? Zn1 Li1 N44 C441 -116.6(7) . . . . ? N31 Li1 N44 C442 76.7(18) . . . . ? N41A Li1 N44 C442 -124.8(18) . . . . ? N44A Li1 N44 C442 79(5) . . . . ? N41 Li1 N44 C442 -135.1(17) . . . . ? C11 Li1 N44 C442 -25.2(17) . . . . ? C11A Li1 N44 C442 -36(2) . . . . ? Zn1 Li1 N44 C442 8.6(18) . . . . ? N31 Li1 N44 C43 -163.4(5) . . . . ? N41A Li1 N44 C43 -4.9(6) . . . . ? N44A Li1 N44 C43 -161(6) . . . . ? N41 Li1 N44 C43 -15.1(6) . . . . ? C11 Li1 N44 C43 94.7(6) . . . . ? C11A Li1 N44 C43 83.9(16) . . . . ? Zn1 Li1 N44 C43 128.5(6) . . . . ? N31 Li1 N41A C414 -70.3(19) . . . . ? N44 Li1 N41A C414 132.3(18) . . . . ? N44A Li1 N41A C414 135.7(18) . . . . ? N41 Li1 N41A C414 -101(3) . . . . ? C11 Li1 N41A C414 34.3(18) . . . . ? C11A Li1 N41A C414 17(2) . . . . ? Zn1 Li1 N41A C414 -3.3(19) . . . . ? N31 Li1 N41A C413 51.8(10) . . . . ? N44 Li1 N41A C413 -105.7(8) . . . . ? N44A Li1 N41A C413 -102.2(9) . . . . ? N41 Li1 N41A C413 21.4(16) . . . . ? C11 Li1 N41A C413 156.3(7) . . . . ? C11A Li1 N41A C413 139.2(13) . . . . ? Zn1 Li1 N41A C413 118.7(7) . . . . ? N31 Li1 N41A C42A 169.4(5) . . . . ? N44 Li1 N41A C42A 12.0(6) . . . . ? N44A Li1 N41A C42A 15.4(8) . . . . ? N41 Li1 N41A C42A 139(2) . . . . ? C11 Li1 N41A C42A -86.1(6) . . . . ? C11A Li1 N41A C42A -103.1(12) . . . . ? Zn1 Li1 N41A C42A -123.7(6) . . . . ? C414 N41A C42A C43A -168(3) . . . . ? C413 N41A C42A C43A 74.3(13) . . . . ? Li1 N41A C42A C43A -43.9(9) . . . . ? N41A C42A C43A N44A 61.9(16) . . . . ? C42A C43A N44A C443 -165.3(13) . . . . ? C42A C43A N44A C444 77(3) . . . . ? C42A C43A N44A Li1 -40.3(13) . . . . ? N31 Li1 N44A C443 -27.8(14) . . . . ? N41A Li1 N44A C443 130.9(11) . . . . ? N44 Li1 N44A C443 154(6) . . . . ? N41 Li1 N44A C443 120.3(10) . . . . ? C11 Li1 N44A C443 -128.4(10) . . . . ? C11A Li1 N44A C443 -136.8(17) . . . . ? Zn1 Li1 N44A C443 -89.4(12) . . . . ? N31 Li1 N44A C43A -145.2(7) . . . . ? N41A Li1 N44A C43A 13.5(9) . . . . ? N44 Li1 N44A C43A 37(4) . . . . ? N41 Li1 N44A C43A 2.9(10) . . . . ? C11 Li1 N44A C43A 114.3(9) . . . . ? C11A Li1 N44A C43A 105.9(17) . . . . ? Zn1 Li1 N44A C43A 153.2(7) . . . . ? N31 Li1 N44A C444 100(3) . . . . ? N41A Li1 N44A C444 -102(3) . . . . ? N44 Li1 N44A C444 -79(6) . . . . ? N41 Li1 N44A C444 -112(3) . . . . ? C11 Li1 N44A C444 -1(3) . . . . ? C11A Li1 N44A C444 -9(3) . . . . ? Zn1 Li1 N44A C444 38(3) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 70.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.033 _refine_diff_density_min -1.494 _refine_diff_density_rms 0.065 # Attachment 'JKJAN42.CIF' data_jkjan42 _database_code_depnum_ccdc_archive 'CCDC 903611' #TrackingRef 'JKJAN42.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H36 Li N3 Zn' _chemical_formula_weight 354.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zn Zn 0.2839 1.4301 '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' 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' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 10.3386(6) _cell_length_b 10.3386(6) _cell_length_c 37.798(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4040.1(4) _cell_formula_units_Z 8 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 4043 _cell_measurement_theta_min 2.9863 _cell_measurement_theta_max 30.0972 _exptl_crystal_description block _exptl_crystal_colour yellowish _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.167 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1536 _exptl_absorpt_coefficient_mu 1.216 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.95692 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0727 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10563 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_sigmaI/netI 0.0969 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.99 _reflns_number_total 4738 _reflns_number_gt 3104 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0371P)^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 0.000(18) _refine_ls_number_reflns 4738 _refine_ls_number_parameters 214 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.0867 _refine_ls_wR_factor_gt 0.0837 _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_restrained_S_all 0.961 _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 Zn1 Zn 0.95627(4) 0.47236(3) 0.104882(8) 0.02862(12) Uani 1 1 d . . . Li1 Li 0.9817(6) 0.2408(5) 0.07385(11) 0.0253(13) Uani 1 1 d . . . N31 N 0.9722(2) 0.4155(2) 0.05335(5) 0.0185(6) Uani 1 1 d . . . N41 N 1.0359(3) 0.2116(2) 0.12461(5) 0.0224(6) Uani 1 1 d . . . N44 N 0.9338(2) 0.0470(2) 0.07120(6) 0.0248(7) Uani 1 1 d . . . C11 C 0.9679(4) 0.6540(3) 0.12021(7) 0.0446(11) Uani 1 1 d . . . H11 H 0.9448 0.7170 0.1030 0.054 Uiso 1 1 calc R . . C12 C 1.0022(3) 0.6972(3) 0.15003(7) 0.0350(10) Uani 1 1 d . . . H12A H 1.0265 0.6391 0.1683 0.042 Uiso 1 1 calc R . . H12B H 1.0037 0.7878 0.1542 0.042 Uiso 1 1 calc R . . C32 C 0.8503(3) 0.4385(3) 0.03363(7) 0.0236(8) Uani 1 1 d . . . C33 C 0.8563(3) 0.3767(3) -0.00325(7) 0.0299(9) Uani 1 1 d . . . H33A H 0.8547 0.2814 -0.0007 0.036 Uiso 1 1 calc R . . H33B H 0.7787 0.4026 -0.0169 0.036 Uiso 1 1 calc R . . C34 C 0.9755(3) 0.4154(3) -0.02358(7) 0.0354(9) Uani 1 1 d . . . H34A H 0.9719 0.5089 -0.0291 0.043 Uiso 1 1 calc R . . H34B H 0.9788 0.3673 -0.0462 0.043 Uiso 1 1 calc R . . C35 C 1.0965(3) 0.3867(3) -0.00213(7) 0.0300(9) Uani 1 1 d . . . H35A H 1.1732 0.4186 -0.0151 0.036 Uiso 1 1 calc R . . H35B H 1.1056 0.2919 0.0007 0.036 Uiso 1 1 calc R . . C36 C 1.0924(3) 0.4502(3) 0.03472(7) 0.0243(8) Uani 1 1 d . . . C42 C 1.0017(3) 0.0786(3) 0.13357(7) 0.0309(9) Uani 1 1 d . . . H42A H 0.9681 0.0761 0.1581 0.037 Uiso 1 1 calc R . . H42B H 1.0805 0.0243 0.1326 0.037 Uiso 1 1 calc R . . C43 C 0.9009(3) 0.0227(3) 0.10876(7) 0.0317(8) Uani 1 1 d . . . H43A H 0.8940 -0.0716 0.1128 0.038 Uiso 1 1 calc R . . H43B H 0.8157 0.0619 0.1141 0.038 Uiso 1 1 calc R . . C321 C 0.7411(3) 0.3705(4) 0.05404(8) 0.0347(10) Uani 1 1 d . . . H32A H 0.7628 0.2789 0.0571 0.052 Uiso 1 1 calc R . . H32B H 0.6601 0.3780 0.0407 0.052 Uiso 1 1 calc R . . H32C H 0.7307 0.4112 0.0773 0.052 Uiso 1 1 calc R . . C322 C 0.8086(4) 0.5815(4) 0.02984(8) 0.0436(11) Uani 1 1 d . . . H32D H 0.8649 0.6249 0.0127 0.065 Uiso 1 1 calc R . . H32E H 0.8157 0.6247 0.0528 0.065 Uiso 1 1 calc R . . H32F H 0.7188 0.5854 0.0216 0.065 Uiso 1 1 calc R . . C361 C 1.2044(3) 0.3947(4) 0.05671(8) 0.0352(10) Uani 1 1 d . . . H36A H 1.2076 0.4384 0.0797 0.053 Uiso 1 1 calc R . . H36B H 1.2862 0.4087 0.0442 0.053 Uiso 1 1 calc R . . H36C H 1.1910 0.3018 0.0603 0.053 Uiso 1 1 calc R . . C362 C 1.1181(4) 0.5952(4) 0.03109(8) 0.0417(11) Uani 1 1 d . . . H36D H 1.1029 0.6377 0.0539 0.063 Uiso 1 1 calc R . . H36E H 1.0599 0.6318 0.0132 0.063 Uiso 1 1 calc R . . H36F H 1.2080 0.6090 0.0238 0.063 Uiso 1 1 calc R . . C411 C 0.9328(4) 0.3065(3) 0.13338(7) 0.0258(9) Uani 1 1 d . . . C412 C 1.1557(3) 0.2468(4) 0.14210(8) 0.0373(10) Uani 1 1 d . . . H41C H 1.1449 0.2390 0.1678 0.056 Uiso 1 1 calc R . . H41D H 1.1781 0.3362 0.1361 0.056 Uiso 1 1 calc R . . H41E H 1.2250 0.1889 0.1342 0.056 Uiso 1 1 calc R . . C441 C 0.8265(3) -0.0031(3) 0.04922(8) 0.0429(11) Uani 1 1 d . . . H44A H 0.8226 -0.0975 0.0514 0.064 Uiso 1 1 calc R . . H44B H 0.8413 0.0204 0.0244 0.064 Uiso 1 1 calc R . . H44C H 0.7447 0.0345 0.0573 0.064 Uiso 1 1 calc R . . C442 C 1.0553(3) -0.0148(3) 0.06092(7) 0.0359(9) Uani 1 1 d . . . H44D H 1.0505 -0.1077 0.0660 0.054 Uiso 1 1 calc R . . H44E H 1.1267 0.0236 0.0743 0.054 Uiso 1 1 calc R . . H44F H 1.0699 -0.0019 0.0356 0.054 Uiso 1 1 calc R . . H41A H 0.920(3) 0.319(3) 0.1609(7) 0.026(8) Uiso 1 1 d . . . H41B H 0.849(3) 0.268(3) 0.1299(6) 0.010(8) Uiso 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 Zn1 0.0453(3) 0.0180(2) 0.02248(15) -0.00179(15) -0.00201(17) 0.0051(2) Li1 0.031(4) 0.030(3) 0.016(2) 0.000(2) -0.001(2) 0.004(3) N31 0.0205(14) 0.0174(14) 0.0177(10) 0.0013(9) -0.0025(12) 0.0028(13) N41 0.0279(17) 0.0206(15) 0.0186(11) 0.0052(11) -0.0048(13) 0.0008(15) N44 0.0307(17) 0.0178(16) 0.0259(12) 0.0025(12) 0.0014(12) 0.0037(14) C11 0.095(3) 0.0162(18) 0.0224(15) -0.0003(14) 0.002(2) 0.015(2) C12 0.056(3) 0.0169(18) 0.0323(16) -0.0016(14) -0.0055(18) 0.0061(18) C32 0.027(2) 0.020(2) 0.0234(14) 0.0040(15) -0.0002(14) 0.0034(16) C33 0.029(2) 0.036(3) 0.0242(15) -0.0002(16) -0.0089(15) -0.0066(18) C34 0.037(2) 0.051(2) 0.0184(13) -0.0016(14) -0.0005(16) -0.011(2) C35 0.032(2) 0.034(2) 0.0244(14) 0.0018(15) 0.0065(15) -0.0058(18) C36 0.0255(19) 0.025(2) 0.0225(14) 0.0034(15) -0.0007(14) -0.0108(17) C42 0.042(3) 0.0233(19) 0.0278(16) 0.0086(13) -0.0011(16) 0.0042(19) C43 0.042(2) 0.0194(18) 0.0336(17) 0.0087(17) 0.0100(16) 0.0009(19) C321 0.022(2) 0.052(3) 0.0303(17) 0.0046(18) 0.0010(16) 0.008(2) C322 0.058(3) 0.039(3) 0.0336(18) 0.0047(18) -0.0101(19) 0.015(2) C361 0.024(2) 0.049(3) 0.0327(17) 0.0072(18) -0.0049(16) -0.0080(19) C362 0.043(3) 0.042(3) 0.0395(18) 0.0068(19) -0.0035(18) -0.017(2) C411 0.028(3) 0.030(2) 0.0185(14) 0.0018(14) -0.0010(15) 0.0015(19) C412 0.038(3) 0.045(3) 0.0283(17) 0.0095(18) -0.0062(17) -0.0056(19) C441 0.052(3) 0.033(3) 0.044(2) -0.0033(17) -0.0057(18) -0.008(2) C442 0.041(2) 0.026(2) 0.0401(18) 0.0006(17) 0.0053(17) 0.003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 C11 1.968(3) . ? Zn1 C411 2.039(3) . ? Zn1 N31 2.0410(19) . ? Zn1 Li1 2.679(5) . ? Li1 N31 1.968(5) . ? Li1 N41 2.022(5) . ? Li1 N44 2.066(6) . ? Li1 C411 2.404(5) . ? Li1 C43 2.742(6) . ? N31 C36 1.473(4) . ? N31 C32 1.483(4) . ? N41 C412 1.450(4) . ? N41 C42 1.459(3) . ? N41 C411 1.487(4) . ? N44 C442 1.462(4) . ? N44 C441 1.479(4) . ? N44 C43 1.481(3) . ? C11 C12 1.264(4) . ? C11 H11 0.9500 . ? C12 H12A 0.9500 . ? C12 H12B 0.9500 . ? C32 C33 1.535(4) . ? C32 C321 1.538(4) . ? C32 C322 1.546(5) . ? C33 C34 1.507(4) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.519(4) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.541(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C362 1.529(5) . ? C36 C361 1.536(4) . ? C42 C43 1.516(4) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C321 H32A 0.9800 . ? C321 H32B 0.9800 . ? C321 H32C 0.9800 . ? C322 H32D 0.9800 . ? C322 H32E 0.9800 . ? C322 H32F 0.9800 . ? C361 H36A 0.9800 . ? C361 H36B 0.9800 . ? C361 H36C 0.9800 . ? C362 H36D 0.9800 . ? C362 H36E 0.9800 . ? C362 H36F 0.9800 . ? C411 H41A 1.06(2) . ? C411 H41B 0.96(3) . ? C412 H41C 0.9800 . ? C412 H41D 0.9800 . ? C412 H41E 0.9800 . ? C441 H44A 0.9800 . ? C441 H44B 0.9800 . ? C441 H44C 0.9800 . ? C442 H44D 0.9800 . ? C442 H44E 0.9800 . ? C442 H44F 0.9800 . ? 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 C11 Zn1 C411 130.82(12) . . ? C11 Zn1 N31 123.39(10) . . ? C411 Zn1 N31 105.77(11) . . ? C11 Zn1 Li1 167.23(16) . . ? C411 Zn1 Li1 59.45(13) . . ? N31 Zn1 Li1 46.93(11) . . ? N31 Li1 N41 121.6(3) . . ? N31 Li1 N44 149.2(3) . . ? N41 Li1 N44 88.2(2) . . ? N31 Li1 C411 95.6(2) . . ? N41 Li1 C411 38.03(13) . . ? N44 Li1 C411 105.6(2) . . ? N31 Li1 Zn1 49.24(13) . . ? N41 Li1 Zn1 75.23(15) . . ? N44 Li1 Zn1 149.8(2) . . ? C411 Li1 Zn1 46.92(12) . . ? N31 Li1 C43 158.2(3) . . ? N41 Li1 C43 60.34(15) . . ? N44 Li1 C43 32.14(11) . . ? C411 Li1 C43 73.63(16) . . ? Zn1 Li1 C43 119.61(17) . . ? C36 N31 C32 116.0(2) . . ? C36 N31 Li1 111.7(3) . . ? C32 N31 Li1 112.8(2) . . ? C36 N31 Zn1 117.01(18) . . ? C32 N31 Zn1 111.42(18) . . ? Li1 N31 Zn1 83.83(14) . . ? C412 N41 C42 109.7(2) . . ? C412 N41 C411 110.2(3) . . ? C42 N41 C411 113.4(3) . . ? C412 N41 Li1 129.2(3) . . ? C42 N41 Li1 107.1(2) . . ? C411 N41 Li1 85.1(2) . . ? C442 N44 C441 110.0(2) . . ? C442 N44 C43 112.2(2) . . ? C441 N44 C43 107.9(2) . . ? C442 N44 Li1 103.4(2) . . ? C441 N44 Li1 123.1(2) . . ? C43 N44 Li1 99.9(2) . . ? C12 C11 Zn1 128.1(3) . . ? C12 C11 H11 116.0 . . ? Zn1 C11 H11 116.0 . . ? C11 C12 H12A 120.0 . . ? C11 C12 H12B 120.0 . . ? H12A C12 H12B 120.0 . . ? N31 C32 C33 110.8(3) . . ? N31 C32 C321 107.4(2) . . ? C33 C32 C321 107.1(3) . . ? N31 C32 C322 115.9(3) . . ? C33 C32 C322 109.0(2) . . ? C321 C32 C322 106.2(3) . . ? C34 C33 C32 112.7(3) . . ? C34 C33 H33A 109.1 . . ? C32 C33 H33A 109.1 . . ? C34 C33 H33B 109.1 . . ? C32 C33 H33B 109.1 . . ? H33A C33 H33B 107.8 . . ? C33 C34 C35 110.4(2) . . ? C33 C34 H34A 109.6 . . ? C35 C34 H34A 109.6 . . ? C33 C34 H34B 109.6 . . ? C35 C34 H34B 109.6 . . ? H34A C34 H34B 108.1 . . ? C34 C35 C36 112.1(3) . . ? C34 C35 H35A 109.2 . . ? C36 C35 H35A 109.2 . . ? C34 C35 H35B 109.2 . . ? C36 C35 H35B 109.2 . . ? H35A C35 H35B 107.9 . . ? N31 C36 C362 115.4(3) . . ? N31 C36 C361 106.7(2) . . ? C362 C36 C361 106.5(3) . . ? N31 C36 C35 110.6(3) . . ? C362 C36 C35 109.4(2) . . ? C361 C36 C35 108.0(3) . . ? N41 C42 C43 112.5(2) . . ? N41 C42 H42A 109.1 . . ? C43 C42 H42A 109.1 . . ? N41 C42 H42B 109.1 . . ? C43 C42 H42B 109.1 . . ? H42A C42 H42B 107.8 . . ? N44 C43 C42 111.7(3) . . ? N44 C43 Li1 47.93(17) . . ? C42 C43 Li1 77.0(2) . . ? N44 C43 H43A 109.3 . . ? C42 C43 H43A 109.3 . . ? Li1 C43 H43A 154.9 . . ? N44 C43 H43B 109.3 . . ? C42 C43 H43B 109.3 . . ? Li1 C43 H43B 91.9 . . ? H43A C43 H43B 107.9 . . ? C32 C321 H32A 109.5 . . ? C32 C321 H32B 109.5 . . ? H32A C321 H32B 109.5 . . ? C32 C321 H32C 109.5 . . ? H32A C321 H32C 109.5 . . ? H32B C321 H32C 109.5 . . ? C32 C322 H32D 109.5 . . ? C32 C322 H32E 109.5 . . ? H32D C322 H32E 109.5 . . ? C32 C322 H32F 109.5 . . ? H32D C322 H32F 109.5 . . ? H32E C322 H32F 109.5 . . ? C36 C361 H36A 109.5 . . ? C36 C361 H36B 109.5 . . ? H36A C361 H36B 109.5 . . ? C36 C361 H36C 109.5 . . ? H36A C361 H36C 109.5 . . ? H36B C361 H36C 109.5 . . ? C36 C362 H36D 109.5 . . ? C36 C362 H36E 109.5 . . ? H36D C362 H36E 109.5 . . ? C36 C362 H36F 109.5 . . ? H36D C362 H36F 109.5 . . ? H36E C362 H36F 109.5 . . ? N41 C411 Zn1 110.6(2) . . ? N41 C411 Li1 56.90(19) . . ? Zn1 C411 Li1 73.64(15) . . ? N41 C411 H41A 112.9(16) . . ? Zn1 C411 H41A 115.5(15) . . ? Li1 C411 H41A 169.2(16) . . ? N41 C411 H41B 110.0(17) . . ? Zn1 C411 H41B 112.5(16) . . ? Li1 C411 H41B 86.8(14) . . ? H41A C411 H41B 94(2) . . ? N41 C412 H41C 109.5 . . ? N41 C412 H41D 109.5 . . ? H41C C412 H41D 109.5 . . ? N41 C412 H41E 109.5 . . ? H41C C412 H41E 109.5 . . ? H41D C412 H41E 109.5 . . ? N44 C441 H44A 109.5 . . ? N44 C441 H44B 109.5 . . ? H44A C441 H44B 109.5 . . ? N44 C441 H44C 109.5 . . ? H44A C441 H44C 109.5 . . ? H44B C441 H44C 109.5 . . ? N44 C442 H44D 109.5 . . ? N44 C442 H44E 109.5 . . ? H44D C442 H44E 109.5 . . ? N44 C442 H44F 109.5 . . ? H44D C442 H44F 109.5 . . ? H44E C442 H44F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 Zn1 Li1 N31 -44.3(8) . . . . ? C411 Zn1 Li1 N31 169.7(2) . . . . ? C11 Zn1 Li1 N41 116.3(7) . . . . ? C411 Zn1 Li1 N41 -29.68(16) . . . . ? N31 Zn1 Li1 N41 160.6(3) . . . . ? C11 Zn1 Li1 N44 175.1(5) . . . . ? C411 Zn1 Li1 N44 29.0(4) . . . . ? N31 Zn1 Li1 N44 -140.7(6) . . . . ? C11 Zn1 Li1 C411 146.0(7) . . . . ? N31 Zn1 Li1 C411 -169.7(2) . . . . ? C11 Zn1 Li1 C43 158.7(6) . . . . ? C411 Zn1 Li1 C43 12.7(2) . . . . ? N31 Zn1 Li1 C43 -157.0(3) . . . . ? N41 Li1 N31 C36 94.5(3) . . . . ? N44 Li1 N31 C36 -101.8(6) . . . . ? C411 Li1 N31 C36 124.2(2) . . . . ? Zn1 Li1 N31 C36 116.6(2) . . . . ? C43 Li1 N31 C36 -176.9(6) . . . . ? N41 Li1 N31 C32 -132.8(3) . . . . ? N44 Li1 N31 C32 30.8(7) . . . . ? C411 Li1 N31 C32 -103.1(2) . . . . ? Zn1 Li1 N31 C32 -110.7(2) . . . . ? C43 Li1 N31 C32 -44.2(7) . . . . ? N41 Li1 N31 Zn1 -22.2(3) . . . . ? N44 Li1 N31 Zn1 141.5(6) . . . . ? C411 Li1 N31 Zn1 7.53(18) . . . . ? C43 Li1 N31 Zn1 66.4(6) . . . . ? C11 Zn1 N31 C36 58.1(3) . . . . ? C411 Zn1 N31 C36 -120.4(2) . . . . ? Li1 Zn1 N31 C36 -111.2(3) . . . . ? C11 Zn1 N31 C32 -78.6(2) . . . . ? C411 Zn1 N31 C32 102.9(2) . . . . ? Li1 Zn1 N31 C32 112.1(3) . . . . ? C11 Zn1 N31 Li1 169.4(2) . . . . ? C411 Zn1 N31 Li1 -9.2(2) . . . . ? N31 Li1 N41 C412 -59.0(5) . . . . ? N44 Li1 N41 C412 129.3(3) . . . . ? C411 Li1 N41 C412 -112.1(4) . . . . ? Zn1 Li1 N41 C412 -76.2(3) . . . . ? C43 Li1 N41 C412 146.2(3) . . . . ? N31 Li1 N41 C42 166.1(3) . . . . ? N44 Li1 N41 C42 -5.7(3) . . . . ? C411 Li1 N41 C42 112.9(3) . . . . ? Zn1 Li1 N41 C42 148.9(2) . . . . ? C43 Li1 N41 C42 11.3(2) . . . . ? N31 Li1 N41 C411 53.1(4) . . . . ? N44 Li1 N41 C411 -118.6(2) . . . . ? Zn1 Li1 N41 C411 35.95(18) . . . . ? C43 Li1 N41 C411 -101.6(2) . . . . ? N31 Li1 N44 C442 106.5(6) . . . . ? N41 Li1 N44 C442 -87.4(2) . . . . ? C411 Li1 N44 C442 -121.6(2) . . . . ? Zn1 Li1 N44 C442 -143.2(5) . . . . ? C43 Li1 N44 C442 -115.9(2) . . . . ? N31 Li1 N44 C441 -18.6(7) . . . . ? N41 Li1 N44 C441 147.5(3) . . . . ? C411 Li1 N44 C441 113.4(3) . . . . ? Zn1 Li1 N44 C441 91.8(5) . . . . ? C43 Li1 N44 C441 119.1(3) . . . . ? N31 Li1 N44 C43 -137.7(6) . . . . ? N41 Li1 N44 C43 28.4(3) . . . . ? C411 Li1 N44 C43 -5.7(3) . . . . ? Zn1 Li1 N44 C43 -27.3(5) . . . . ? C411 Zn1 C11 C12 24.1(5) . . . . ? N31 Zn1 C11 C12 -154.1(3) . . . . ? Li1 Zn1 C11 C12 -116.4(6) . . . . ? C36 N31 C32 C33 51.6(3) . . . . ? Li1 N31 C32 C33 -79.0(3) . . . . ? Zn1 N31 C32 C33 -171.26(19) . . . . ? C36 N31 C32 C321 168.2(3) . . . . ? Li1 N31 C32 C321 37.7(3) . . . . ? Zn1 N31 C32 C321 -54.6(3) . . . . ? C36 N31 C32 C322 -73.3(3) . . . . ? Li1 N31 C32 C322 156.2(2) . . . . ? Zn1 N31 C32 C322 63.9(3) . . . . ? N31 C32 C33 C34 -51.8(4) . . . . ? C321 C32 C33 C34 -168.6(3) . . . . ? C322 C32 C33 C34 76.9(4) . . . . ? C32 C33 C34 C35 54.3(4) . . . . ? C33 C34 C35 C36 -54.7(4) . . . . ? C32 N31 C36 C362 72.7(3) . . . . ? Li1 N31 C36 C362 -156.3(2) . . . . ? Zn1 N31 C36 C362 -62.1(3) . . . . ? C32 N31 C36 C361 -169.3(3) . . . . ? Li1 N31 C36 C361 -38.3(3) . . . . ? Zn1 N31 C36 C361 55.9(3) . . . . ? C32 N31 C36 C35 -52.1(3) . . . . ? Li1 N31 C36 C35 79.0(3) . . . . ? Zn1 N31 C36 C35 173.13(18) . . . . ? C34 C35 C36 N31 52.8(4) . . . . ? C34 C35 C36 C362 -75.3(4) . . . . ? C34 C35 C36 C361 169.2(3) . . . . ? C412 N41 C42 C43 -163.8(3) . . . . ? C411 N41 C42 C43 72.5(3) . . . . ? Li1 N41 C42 C43 -19.5(3) . . . . ? C442 N44 C43 C42 62.3(3) . . . . ? C441 N44 C43 C42 -176.4(3) . . . . ? Li1 N44 C43 C42 -46.7(3) . . . . ? C442 N44 C43 Li1 109.0(3) . . . . ? C441 N44 C43 Li1 -129.7(3) . . . . ? N41 C42 C43 N44 47.6(3) . . . . ? N41 C42 C43 Li1 14.0(2) . . . . ? N31 Li1 C43 N44 111.6(7) . . . . ? N41 Li1 C43 N44 -146.8(3) . . . . ? C411 Li1 C43 N44 174.3(3) . . . . ? Zn1 Li1 C43 N44 164.6(3) . . . . ? N31 Li1 C43 C42 -112.3(6) . . . . ? N41 Li1 C43 C42 -10.67(19) . . . . ? N44 Li1 C43 C42 136.1(3) . . . . ? C411 Li1 C43 C42 -49.6(2) . . . . ? Zn1 Li1 C43 C42 -59.3(3) . . . . ? C412 N41 C411 Zn1 77.3(2) . . . . ? C42 N41 C411 Zn1 -159.29(19) . . . . ? Li1 N41 C411 Zn1 -52.8(2) . . . . ? C412 N41 C411 Li1 130.1(3) . . . . ? C42 N41 C411 Li1 -106.5(3) . . . . ? C11 Zn1 C411 N41 -126.5(3) . . . . ? N31 Zn1 C411 N41 51.9(2) . . . . ? Li1 Zn1 C411 N41 44.1(2) . . . . ? C11 Zn1 C411 Li1 -170.6(2) . . . . ? N31 Zn1 C411 Li1 7.79(19) . . . . ? N31 Li1 C411 N41 -136.8(3) . . . . ? N44 Li1 C411 N41 65.7(3) . . . . ? Zn1 Li1 C411 N41 -129.0(3) . . . . ? C43 Li1 C411 N41 62.52(19) . . . . ? N31 Li1 C411 Zn1 -7.81(19) . . . . ? N41 Li1 C411 Zn1 129.0(3) . . . . ? N44 Li1 C411 Zn1 -165.3(3) . . . . ? C43 Li1 C411 Zn1 -168.49(18) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.216 _refine_diff_density_min -0.592 _refine_diff_density_rms 0.062