Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 #===================================================== data_global _journal_name_full 'J.Chem.Soc.,Dalton Trans.' _journal_coden_Cambridge 0186 loop_ _publ_author_name 'Andrew Wheatley' 'Sally R. Boss' 'Robert Haigh' 'David J. Linton' 'Paul Schooler' 'Greg Shields' _publ_contact_author_name 'Dr Andrew Wheatley' _publ_contact_author_address ; Dept of Chemistry University of Cambridge Lensfield Road Cambridge Cambs CB2 1EW UNITED KINGDOM ; _publ_contact_author_email AEHW2@CAM.AC.UK _publ_section_title ; New motifs in lithium zincate chemistry: a solid-state structural study of PhC(O)N(R)ZnR´2Li·2thf (R, R´ = alkyl) and [PhC(O)N(Ph)Li·thf]·[PhC(O)N(Ph)Zn(But)2Li·thf] ; data_aw0104 _database_code_CSD 167401 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H92 Li2 N2 O6 Zn2' _chemical_formula_weight 1021.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _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 15.0541(3) _cell_length_b 17.0524(4) _cell_length_c 23.7500(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.626(2) _cell_angle_gamma 90.00 _cell_volume 6056.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 15262 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description blocks _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.121 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2200 _exptl_absorpt_coefficient_mu 0.835 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7997 _exptl_absorpt_correction_T_max 0.8441 _exptl_absorpt_process_details 'Sortav Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41988 _diffrn_reflns_av_R_equivalents 0.0615 _diffrn_reflns_av_sigmaI/netI 0.0580 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 27.45 _reflns_number_total 13617 _reflns_number_gt 8302 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1' _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^)+(0.0733P)^2^+4.3088P] 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_number_reflns 13617 _refine_ls_number_parameters 760 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1145 _refine_ls_R_factor_gt 0.0673 _refine_ls_wR_factor_ref 0.1835 _refine_ls_wR_factor_gt 0.1559 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.036 _refine_ls_shift/su_mean 0.005 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 -0.61472(3) 0.23658(3) 0.458619(17) 0.06598(15) Uani 1 1 d . C . Zn2 Zn 0.05894(3) 0.21675(3) 0.710359(17) 0.06552(15) Uani 1 1 d . B . O1 O -0.36375(14) 0.26387(14) 0.55947(9) 0.0557(5) Uani 1 1 d . A . O2 O -0.19211(14) 0.25620(13) 0.61109(8) 0.0539(5) Uani 1 1 d . A . O3 O -0.30100(17) 0.34428(16) 0.69225(10) 0.0712(7) Uani 1 1 d . D . O4 O -0.36833(17) 0.16809(16) 0.66645(11) 0.0730(7) Uani 1 1 d . D . O5 O -0.187(2) 0.1847(16) 0.4944(18) 0.065(5) Uani 0.309(14) 1 d P A 1 O5' O -0.1938(11) 0.1599(8) 0.5016(7) 0.085(4) Uani 0.691(14) 1 d P A 4 O6 O -0.24628(18) 0.34196(18) 0.47870(10) 0.0824(8) Uani 1 1 d . . . Li1 Li -0.3076(4) 0.2586(3) 0.6369(2) 0.0560(13) Uani 1 1 d . . . Li2 Li -0.2487(4) 0.2565(4) 0.5337(2) 0.0605(14) Uani 1 1 d . A . N1 N -0.48422(19) 0.22477(17) 0.49706(11) 0.0610(7) Uani 1 1 d . C . N2 N -0.07448(18) 0.21160(17) 0.67325(11) 0.0614(7) Uani 1 1 d . B . C1 C -0.4869(2) 0.3704(2) 0.60460(14) 0.0579(8) Uani 1 1 d . . . H1A H -0.4309 0.3934 0.5996 0.069 Uiso 1 1 calc R . . C2 C -0.5432(2) 0.4080(2) 0.63791(16) 0.0687(9) Uani 1 1 d . . . H2A H -0.5263 0.4569 0.6551 0.082 Uiso 1 1 calc R . . C3 C -0.6242(2) 0.3741(2) 0.64611(15) 0.0668(9) Uani 1 1 d . . . H3A H -0.6629 0.3995 0.6692 0.080 Uiso 1 1 calc R . . C4 C -0.6483(2) 0.3042(2) 0.62086(15) 0.0645(9) Uani 1 1 d . . . H4A H -0.7039 0.2810 0.6267 0.077 Uiso 1 1 calc R . . C5 C -0.5925(2) 0.2664(2) 0.58665(13) 0.0555(8) Uani 1 1 d . . . H5A H -0.6102 0.2180 0.5690 0.067 Uiso 1 1 calc R . . C6 C -0.5107(2) 0.29984(19) 0.57843(12) 0.0494(7) Uani 1 1 d . D . C7 C -0.4479(2) 0.26005(19) 0.54246(13) 0.0515(7) Uani 1 1 d . . . C8 C -0.4228(3) 0.1836(3) 0.46311(16) 0.0788(11) Uani 1 1 d . . . H8A H -0.3854 0.1472 0.4874 0.118 Uiso 1 1 calc R D . H8B H -0.3845 0.2220 0.4468 0.118 Uiso 1 1 calc R . . H8C H -0.4574 0.1544 0.4326 0.118 Uiso 1 1 calc R . . C9 C -0.6358(3) 0.3413(3) 0.4217(2) 0.0902(13) Uani 1 1 d . . . C13 C -0.6814(3) 0.1343(2) 0.45803(18) 0.0804(11) Uani 1 1 d . . . C14 C -0.7663(4) 0.1442(4) 0.4849(3) 0.143(2) Uani 1 1 d . C . H14A H -0.8015 0.0958 0.4803 0.214 Uiso 1 1 calc R . . H14B H -0.8011 0.1877 0.4665 0.214 Uiso 1 1 calc R . . H14C H -0.7518 0.1556 0.5253 0.214 Uiso 1 1 calc R . . C15 C -0.6267(4) 0.0693(3) 0.4874(3) 0.126(2) Uani 1 1 d . C . H15A H -0.6595 0.0198 0.4820 0.189 Uiso 1 1 calc R . . H15B H -0.6152 0.0809 0.5280 0.189 Uiso 1 1 calc R . . H15C H -0.5697 0.0649 0.4715 0.189 Uiso 1 1 calc R . . C16 C -0.7062(4) 0.1121(4) 0.3975(2) 0.136(2) Uani 1 1 d . C . H16A H -0.7450 0.0658 0.3955 0.204 Uiso 1 1 calc R . . H16B H -0.6519 0.1001 0.3800 0.204 Uiso 1 1 calc R . . H16C H -0.7379 0.1557 0.3772 0.204 Uiso 1 1 calc R . . C17 C -0.0660(3) 0.3658(2) 0.57410(16) 0.0775(11) Uani 1 1 d . . . H17A H -0.1217 0.3887 0.5802 0.093 Uiso 1 1 calc R . . C18 C -0.0082(4) 0.4068(3) 0.5442(2) 0.1055(16) Uani 1 1 d . . . H18A H -0.0231 0.4580 0.5304 0.127 Uiso 1 1 calc R . . C19 C 0.0703(4) 0.3730(4) 0.5347(2) 0.1079(17) Uani 1 1 d . . . H19A H 0.1098 0.4014 0.5138 0.129 Uiso 1 1 calc R . . C20 C 0.0946(3) 0.3005(4) 0.55393(18) 0.0893(14) Uani 1 1 d . . . H20A H 0.1499 0.2785 0.5464 0.107 Uiso 1 1 calc R . . C21 C 0.0360(3) 0.2579(3) 0.58559(15) 0.0736(10) Uani 1 1 d . . . H21A H 0.0519 0.2070 0.5996 0.088 Uiso 1 1 calc R . . C22 C -0.0443(2) 0.2914(2) 0.59565(13) 0.0569(8) Uani 1 1 d . D . C23 C -0.1086(2) 0.24976(19) 0.62881(12) 0.0513(7) Uani 1 1 d . . . C24 C -0.1385(3) 0.1699(3) 0.70488(17) 0.0840(12) Uani 1 1 d . . . H24A H -0.1744 0.1339 0.6793 0.126 Uiso 1 1 calc R D . H24B H -0.1779 0.2079 0.7205 0.126 Uiso 1 1 calc R . . H24C H -0.1058 0.1400 0.7359 0.126 Uiso 1 1 calc R . . C25 C 0.1182(3) 0.1114(3) 0.7059(2) 0.0886(13) Uani 1 1 d . . . C26 C 0.2046(4) 0.1164(4) 0.6788(3) 0.149(3) Uani 1 1 d . . . H26A H 0.2319 0.0643 0.6784 0.223 Uiso 1 1 calc R . . H26B H 0.2460 0.1525 0.7007 0.223 Uiso 1 1 calc R . . H26C H 0.1918 0.1358 0.6398 0.223 Uiso 1 1 calc R . . C27 C 0.1388(6) 0.0819(5) 0.7658(3) 0.198(4) Uani 1 1 d . . . H27A H 0.1702 0.0316 0.7656 0.297 Uiso 1 1 calc R . . H27B H 0.0829 0.0749 0.7827 0.297 Uiso 1 1 calc R . . H27C H 0.1768 0.1201 0.7881 0.297 Uiso 1 1 calc R . . C28 C 0.0580(5) 0.0525(4) 0.6728(4) 0.175(3) Uani 1 1 d . . . H28A H 0.0897 0.0026 0.6710 0.263 Uiso 1 1 calc R . . H28B H 0.0410 0.0722 0.6343 0.263 Uiso 1 1 calc R . . H28C H 0.0041 0.0445 0.6916 0.263 Uiso 1 1 calc R . . C29 C 0.0859(3) 0.3205(3) 0.74847(16) 0.0742(10) Uani 1 1 d . . . C30 C 0.1497(7) 0.3650(6) 0.7150(4) 0.114(3) Uani 0.795(18) 1 d P B 1 H30A H 0.1683 0.4136 0.7349 0.172 Uiso 0.795(18) 1 calc PR B 1 H30B H 0.1195 0.3775 0.6773 0.172 Uiso 0.795(18) 1 calc PR B 1 H30C H 0.2024 0.3325 0.7111 0.172 Uiso 0.795(18) 1 calc PR B 1 C31 C 0.1346(7) 0.3058(6) 0.8069(3) 0.116(3) Uani 0.795(18) 1 d P B 1 H31A H 0.1533 0.3560 0.8246 0.174 Uiso 0.795(18) 1 calc PR B 1 H31B H 0.1874 0.2732 0.8037 0.174 Uiso 0.795(18) 1 calc PR B 1 H31C H 0.0946 0.2788 0.8303 0.174 Uiso 0.795(18) 1 calc PR B 1 C32 C 0.0018(5) 0.3648(6) 0.7528(6) 0.133(5) Uani 0.795(18) 1 d P B 1 H32A H 0.0145 0.4098 0.7781 0.200 Uiso 0.795(18) 1 calc PR B 1 H32B H -0.0418 0.3304 0.7681 0.200 Uiso 0.795(18) 1 calc PR B 1 H32C H -0.0227 0.3833 0.7152 0.200 Uiso 0.795(18) 1 calc PR B 1 C30' C 0.079(4) 0.3944(14) 0.7123(11) 0.13(2) Uani 0.205(18) 1 d P B 3 H30D H 0.0951 0.4401 0.7363 0.197 Uiso 0.205(18) 1 calc PR B 3 H30E H 0.0180 0.4002 0.6938 0.197 Uiso 0.205(18) 1 calc PR B 3 H30F H 0.1206 0.3904 0.6833 0.197 Uiso 0.205(18) 1 calc PR B 3 C31' C 0.182(3) 0.331(2) 0.779(2) 0.14(2) Uani 0.205(18) 1 d P B 3 H31D H 0.1873 0.3834 0.7965 0.213 Uiso 0.205(18) 1 calc PR B 3 H31E H 0.2253 0.3258 0.7518 0.213 Uiso 0.205(18) 1 calc PR B 3 H31F H 0.1933 0.2911 0.8087 0.213 Uiso 0.205(18) 1 calc PR B 3 C32' C 0.004(3) 0.334(2) 0.7926(16) 0.148(17) Uani 0.205(18) 1 d P B 3 H32D H 0.0145 0.3834 0.8131 0.221 Uiso 0.205(18) 1 calc PR B 3 H32E H 0.0063 0.2904 0.8199 0.221 Uiso 0.205(18) 1 calc PR B 3 H32F H -0.0545 0.3349 0.7701 0.221 Uiso 0.205(18) 1 calc PR B 3 C33 C -0.1131(11) 0.1802(10) 0.4597(7) 0.076(5) Uani 0.309(14) 1 d P A 1 H33A H -0.0757 0.2278 0.4659 0.091 Uiso 0.309(14) 1 calc PR A 1 H33B H -0.1373 0.1783 0.4192 0.091 Uiso 0.309(14) 1 calc PR A 1 C34 C -0.0573(13) 0.1104(10) 0.4737(8) 0.085(6) Uani 0.309(14) 1 d P A 1 H34A H -0.0199 0.0977 0.4433 0.102 Uiso 0.309(14) 1 calc PR A 1 H34B H -0.0187 0.1169 0.5101 0.102 Uiso 0.309(14) 1 calc PR A 1 C35 C -0.125(3) 0.053(3) 0.4779(19) 0.19(3) Uani 0.309(14) 1 d P A 1 H35A H -0.0997 0.0038 0.4953 0.232 Uiso 0.309(14) 1 calc PR A 1 H35B H -0.1577 0.0408 0.4403 0.232 Uiso 0.309(14) 1 calc PR A 1 C36 C -0.189(2) 0.097(3) 0.5188(17) 0.120(14) Uani 0.309(14) 1 d P A 1 H36A H -0.2507 0.0750 0.5143 0.144 Uiso 0.309(14) 1 calc PR A 1 H36B H -0.1643 0.0942 0.5592 0.144 Uiso 0.309(14) 1 calc PR A 1 C33' C -0.1879(14) 0.1461(9) 0.4428(4) 0.191(8) Uani 0.691(14) 1 d P A 4 H33C H -0.1529 0.1877 0.4263 0.229 Uiso 0.691(14) 1 calc PR A 4 H33D H -0.2479 0.1428 0.4210 0.229 Uiso 0.691(14) 1 calc PR A 4 C34' C -0.142(2) 0.0708(16) 0.4440(9) 0.289(18) Uani 0.691(14) 1 d P A 4 H34C H -0.0962 0.0703 0.4171 0.347 Uiso 0.691(14) 1 calc PR A 4 H34D H -0.1844 0.0273 0.4345 0.347 Uiso 0.691(14) 1 calc PR A 4 C35' C -0.0929(7) 0.0631(7) 0.5120(6) 0.118(4) Uani 0.691(14) 1 d P A 4 H35C H -0.0875 0.0080 0.5252 0.141 Uiso 0.691(14) 1 calc PR A 4 H35D H -0.0339 0.0894 0.5181 0.141 Uiso 0.691(14) 1 calc PR A 4 C36' C -0.1564(9) 0.1024(9) 0.5347(7) 0.093(4) Uani 0.691(14) 1 d P A 4 H36C H -0.1302 0.1253 0.5712 0.111 Uiso 0.691(14) 1 calc PR A 4 H36D H -0.2036 0.0651 0.5429 0.111 Uiso 0.691(14) 1 calc PR A 4 C37 C -0.2462(3) 0.4122(3) 0.68485(19) 0.0900(12) Uani 1 1 d . . . H37A H -0.2701 0.4416 0.6504 0.108 Uiso 1 1 calc R D . H37B H -0.1841 0.3960 0.6808 0.108 Uiso 1 1 calc R . . C38 C -0.2481(4) 0.4617(3) 0.7357(2) 0.1076(16) Uani 1 1 d . D . H38A H -0.1974 0.4493 0.7647 0.129 Uiso 1 1 calc R . . H38B H -0.2458 0.5181 0.7260 0.129 Uiso 1 1 calc R . . C39 C -0.3341(4) 0.4418(3) 0.7562(2) 0.1180(19) Uani 1 1 d . . . H39A H -0.3834 0.4734 0.7365 0.142 Uiso 1 1 calc R D . H39B H -0.3316 0.4506 0.7975 0.142 Uiso 1 1 calc R . . C40 C -0.3465(3) 0.3553(3) 0.74197(17) 0.0959(14) Uani 1 1 d . D . H40A H -0.3195 0.3221 0.7737 0.115 Uiso 1 1 calc R . . H40B H -0.4107 0.3421 0.7338 0.115 Uiso 1 1 calc R . . C11 C -0.7097(11) 0.3808(7) 0.4529(5) 0.157(7) Uani 0.611(14) 1 d PD C 1 H11A H -0.7313 0.4282 0.4324 0.236 Uiso 0.611(14) 1 calc PR C 1 H11B H -0.6848 0.3948 0.4916 0.236 Uiso 0.611(14) 1 calc PR C 1 H11C H -0.7596 0.3442 0.4544 0.236 Uiso 0.611(14) 1 calc PR C 1 C12 C -0.6870(9) 0.3268(7) 0.3618(3) 0.127(5) Uani 0.611(14) 1 d PD C 1 H12A H -0.7138 0.3761 0.3470 0.190 Uiso 0.611(14) 1 calc PR C 1 H12B H -0.7342 0.2879 0.3646 0.190 Uiso 0.611(14) 1 calc PR C 1 H12C H -0.6453 0.3074 0.3363 0.190 Uiso 0.611(14) 1 calc PR C 1 C10 C -0.5631(10) 0.3849(11) 0.4214(8) 0.27(2) Uani 0.611(14) 1 d PD C 1 H10A H -0.5489 0.3907 0.3824 0.405 Uiso 0.611(14) 1 calc PR C 1 H10B H -0.5129 0.3595 0.4444 0.405 Uiso 0.611(14) 1 calc PR C 1 H10C H -0.5736 0.4367 0.4372 0.405 Uiso 0.611(14) 1 calc PR C 1 C10' C -0.5754(18) 0.4125(12) 0.4553(10) 0.098(5) Uani 0.389(14) 1 d P C 5 H10D H -0.5855 0.4616 0.4341 0.147 Uiso 0.389(14) 1 calc PR C 5 H10E H -0.5118 0.3987 0.4582 0.147 Uiso 0.389(14) 1 calc PR C 5 H10F H -0.5933 0.4191 0.4934 0.147 Uiso 0.389(14) 1 calc PR C 5 C12' C -0.5701(19) 0.3444(12) 0.3687(6) 0.144(10) Uani 0.389(14) 1 d P C 5 H12D H -0.5769 0.3954 0.3496 0.216 Uiso 0.389(14) 1 calc PR C 5 H12E H -0.5878 0.3026 0.3414 0.216 Uiso 0.389(14) 1 calc PR C 5 H12F H -0.5076 0.3371 0.3843 0.216 Uiso 0.389(14) 1 calc PR C 5 C11' C -0.7230(10) 0.3673(14) 0.4089(16) 0.20(2) Uani 0.389(14) 1 d P C 5 H11D H -0.7378 0.3695 0.3676 0.298 Uiso 0.389(14) 1 calc PR C 5 H11E H -0.7289 0.4197 0.4249 0.298 Uiso 0.389(14) 1 calc PR C 5 H11F H -0.7638 0.3311 0.4249 0.298 Uiso 0.389(14) 1 calc PR C 5 C1T C -0.4601(5) 0.2270(6) 0.8691(3) 0.120(2) Uani 1 1 d G . . H1TA H -0.4101 0.2208 0.8971 0.144 Uiso 1 1 calc R . . C2T C -0.4839(6) 0.3008(6) 0.8525(4) 0.158(3) Uani 1 1 d G . . H2TA H -0.4516 0.3454 0.8678 0.189 Uiso 1 1 calc R . . C3T C -0.5594(7) 0.3084(6) 0.8114(4) 0.149(3) Uani 1 1 d G . . H3TA H -0.5790 0.3589 0.7984 0.179 Uiso 1 1 calc R . . C4T C -0.6040(6) 0.2431(8) 0.7904(3) 0.154(3) Uani 1 1 d G . . H4TA H -0.6542 0.2491 0.7626 0.185 Uiso 1 1 calc R . . C5T C -0.5795(4) 0.1710(6) 0.8077(2) 0.136(3) Uani 1 1 d G . . H5TA H -0.6124 0.1265 0.7931 0.163 Uiso 1 1 calc R . . C6T C -0.5027(5) 0.1621(5) 0.8484(3) 0.1176(19) Uani 1 1 d G . . C7T C -0.4729(6) 0.0848(5) 0.8661(3) 0.177(3) Uani 1 1 d . . . H7TA H -0.5129 0.0455 0.8465 0.266 Uiso 1 1 calc R . . H7TB H -0.4736 0.0796 0.9071 0.266 Uiso 1 1 calc R . . H7TC H -0.4119 0.0765 0.8566 0.266 Uiso 1 1 calc R . . C41 C -0.3729(3) 0.0978(3) 0.6342(2) 0.0951(14) Uani 1 1 d . . . H41A H -0.3249 0.0613 0.6494 0.114 Uiso 1 1 calc R D . H41B H -0.3656 0.1094 0.5941 0.114 Uiso 1 1 calc R . . C44 C -0.4346(3) 0.1652(3) 0.7041(2) 0.1024(16) Uani 1 1 d . . . H44A H -0.4709 0.2138 0.7013 0.123 Uiso 1 1 calc R D . H44B H -0.4067 0.1594 0.7438 0.123 Uiso 1 1 calc R . . C42 C -0.4601(4) 0.0629(4) 0.6382(3) 0.1206(18) Uani 1 1 d . D . H42A H -0.5016 0.0752 0.6039 0.145 Uiso 1 1 calc R . . H42B H -0.4549 0.0053 0.6419 0.145 Uiso 1 1 calc R . . C43 C -0.4916(5) 0.0955(4) 0.6866(3) 0.141(2) Uani 1 1 d . D . H43A H -0.4876 0.0564 0.7176 0.169 Uiso 1 1 calc R . . H43B H -0.5549 0.1116 0.6779 0.169 Uiso 1 1 calc R . . C45 C -0.2989(16) 0.4112(11) 0.4896(10) 0.108(5) Uani 0.63(3) 1 d P D 1 H45A H -0.2677 0.4449 0.5196 0.130 Uiso 0.63(3) 1 calc PR D 1 H45B H -0.3588 0.3970 0.4999 0.130 Uiso 0.63(3) 1 calc PR D 1 C46 C -0.3046(12) 0.4513(13) 0.4293(8) 0.131(6) Uani 0.63(3) 1 d P D 1 H46A H -0.3515 0.4269 0.4023 0.157 Uiso 0.63(3) 1 calc PR D 1 H46B H -0.3162 0.5083 0.4316 0.157 Uiso 0.63(3) 1 calc PR D 1 C45' C -0.303(2) 0.405(2) 0.473(2) 0.135(15) Uani 0.37(3) 1 d P D 3 H45C H -0.3224 0.4179 0.5099 0.162 Uiso 0.37(3) 1 calc PR D 3 H45D H -0.3568 0.3904 0.4467 0.162 Uiso 0.37(3) 1 calc PR D 3 C46' C -0.263(3) 0.4704(17) 0.4512(17) 0.125(12) Uani 0.37(3) 1 d P D 3 H46C H -0.3086 0.5066 0.4319 0.150 Uiso 0.37(3) 1 calc PR D 3 H46D H -0.2256 0.4992 0.4813 0.150 Uiso 0.37(3) 1 calc PR D 3 C47 C -0.2125(5) 0.4352(4) 0.4132(3) 0.140(2) Uani 1 1 d . . . H47A H -0.2103 0.4425 0.3720 0.168 Uiso 0.63(3) 1 calc PR D 1 H47B H -0.1671 0.4693 0.4344 0.168 Uiso 0.63(3) 1 calc PR D 1 H47C H -0.2514 0.4389 0.3768 0.168 Uiso 0.37(3) 1 d PR D 2 H47D H -0.1542 0.4596 0.4082 0.168 Uiso 0.37(3) 1 d PR D 2 C48 C -0.1991(4) 0.3518(3) 0.42972(19) 0.1068(16) Uani 1 1 d . D . H48A H -0.2239 0.3167 0.3986 0.128 Uiso 1 1 calc R . . H48B H -0.1347 0.3401 0.4392 0.128 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0685(3) 0.0695(3) 0.0568(2) 0.00079(19) -0.00598(19) 0.0051(2) Zn2 0.0598(3) 0.0753(3) 0.0596(3) 0.0071(2) -0.00159(19) 0.00701(19) O1 0.0487(12) 0.0757(15) 0.0433(11) 0.0038(10) 0.0080(9) 0.0077(10) O2 0.0467(12) 0.0735(15) 0.0421(11) 0.0091(10) 0.0075(9) 0.0054(10) O3 0.0763(16) 0.0828(18) 0.0560(13) -0.0128(12) 0.0143(12) 0.0086(13) O4 0.0784(16) 0.0751(17) 0.0718(15) 0.0082(13) 0.0353(14) -0.0020(13) O5 0.065(7) 0.048(11) 0.086(12) 0.005(8) 0.030(7) 0.008(8) O5' 0.104(8) 0.078(9) 0.073(5) 0.001(7) 0.017(5) 0.045(7) O6 0.0796(17) 0.111(2) 0.0604(15) 0.0320(15) 0.0259(13) 0.0218(16) Li1 0.057(3) 0.070(4) 0.043(3) 0.002(2) 0.012(2) 0.004(3) Li2 0.056(3) 0.082(4) 0.045(3) 0.008(3) 0.012(2) 0.018(3) N1 0.0642(17) 0.0711(19) 0.0475(15) -0.0039(13) 0.0051(13) 0.0088(14) N2 0.0545(15) 0.0755(19) 0.0531(15) 0.0149(14) 0.0022(13) 0.0010(14) C1 0.0453(17) 0.061(2) 0.068(2) -0.0003(16) 0.0090(15) 0.0015(14) C2 0.064(2) 0.065(2) 0.078(2) -0.0127(18) 0.0122(19) 0.0046(17) C3 0.059(2) 0.081(3) 0.063(2) -0.0010(19) 0.0145(17) 0.0145(18) C4 0.0477(18) 0.081(3) 0.066(2) 0.0087(19) 0.0114(16) 0.0004(17) C5 0.0503(17) 0.064(2) 0.0518(17) 0.0038(15) 0.0047(14) -0.0019(15) C6 0.0489(16) 0.0582(19) 0.0405(15) 0.0048(13) 0.0026(13) 0.0052(14) C7 0.0576(19) 0.0548(19) 0.0427(16) 0.0080(14) 0.0079(14) 0.0065(14) C8 0.077(2) 0.101(3) 0.058(2) -0.016(2) 0.0101(19) 0.016(2) C9 0.095(3) 0.087(3) 0.085(3) 0.026(2) -0.008(3) 0.001(3) C13 0.082(3) 0.067(2) 0.085(3) -0.010(2) -0.018(2) -0.003(2) C14 0.131(5) 0.099(4) 0.201(7) -0.023(4) 0.034(5) -0.030(4) C15 0.146(5) 0.073(3) 0.148(5) -0.003(3) -0.027(4) -0.011(3) C16 0.168(6) 0.103(4) 0.124(4) -0.033(4) -0.042(4) 0.003(4) C17 0.079(3) 0.082(3) 0.073(2) 0.022(2) 0.012(2) -0.011(2) C18 0.100(4) 0.112(4) 0.106(4) 0.035(3) 0.019(3) -0.021(3) C19 0.103(4) 0.142(5) 0.082(3) 0.022(3) 0.022(3) -0.030(4) C20 0.055(2) 0.145(5) 0.069(2) -0.003(3) 0.014(2) -0.010(2) C21 0.066(2) 0.102(3) 0.0527(19) -0.0033(19) 0.0082(17) 0.000(2) C22 0.0513(18) 0.079(2) 0.0414(15) -0.0015(15) 0.0069(14) -0.0067(16) C23 0.0535(18) 0.0575(19) 0.0425(15) 0.0003(14) 0.0044(14) 0.0026(14) C24 0.074(2) 0.108(3) 0.069(2) 0.042(2) 0.005(2) -0.006(2) C25 0.088(3) 0.071(3) 0.105(3) 0.017(2) 0.006(3) 0.012(2) C26 0.116(4) 0.107(4) 0.234(8) 0.024(5) 0.068(5) 0.042(4) C27 0.290(10) 0.162(7) 0.149(6) 0.086(5) 0.056(7) 0.102(7) C28 0.144(6) 0.078(4) 0.299(11) -0.025(5) 0.005(6) 0.003(4) C29 0.067(2) 0.091(3) 0.063(2) -0.010(2) 0.0016(18) 0.003(2) C30 0.126(7) 0.115(7) 0.103(6) -0.008(5) 0.016(5) -0.035(5) C31 0.118(7) 0.163(8) 0.064(4) -0.012(4) 0.000(4) -0.015(6) C32 0.097(5) 0.119(7) 0.187(12) -0.064(8) 0.028(6) 0.011(5) C30' 0.26(6) 0.045(13) 0.070(15) -0.015(11) -0.06(3) -0.02(2) C31' 0.13(3) 0.09(2) 0.19(5) -0.02(2) -0.04(3) 0.020(19) C32' 0.28(5) 0.08(2) 0.09(2) -0.019(16) 0.09(3) 0.02(2) C33 0.069(9) 0.097(11) 0.067(9) -0.003(7) 0.032(7) 0.020(7) C34 0.096(12) 0.076(10) 0.089(11) -0.015(8) 0.029(9) 0.016(9) C35 0.15(3) 0.21(4) 0.21(4) -0.14(4) 0.00(3) 0.11(3) C36 0.09(2) 0.13(2) 0.15(3) -0.02(3) 0.06(2) -0.02(2) C33' 0.27(2) 0.215(14) 0.096(7) -0.036(8) 0.063(9) 0.112(14) C34' 0.50(5) 0.199(18) 0.21(2) -0.070(17) 0.22(3) 0.04(2) C35' 0.094(7) 0.099(7) 0.166(11) 0.007(7) 0.041(7) 0.019(5) C36' 0.086(8) 0.069(6) 0.119(7) -0.029(5) -0.005(6) 0.010(6) C37 0.099(3) 0.083(3) 0.089(3) -0.010(2) 0.012(2) -0.006(2) C38 0.139(5) 0.092(4) 0.089(3) -0.024(3) 0.003(3) 0.003(3) C39 0.140(5) 0.113(4) 0.100(4) -0.043(3) 0.011(3) 0.026(4) C40 0.116(4) 0.113(4) 0.062(2) -0.017(2) 0.026(2) 0.009(3) C11 0.252(18) 0.090(7) 0.118(8) 0.008(7) -0.032(9) 0.072(9) C12 0.178(13) 0.129(9) 0.072(5) 0.037(5) 0.012(6) 0.040(8) C10 0.161(19) 0.20(3) 0.42(5) 0.21(3) -0.09(3) -0.06(2) C10' 0.125(12) 0.051(7) 0.117(11) 0.012(7) 0.005(9) -0.005(7) C12' 0.25(3) 0.117(13) 0.078(9) 0.014(9) 0.057(14) -0.015(14) C11' 0.072(9) 0.15(2) 0.35(5) 0.16(3) -0.065(18) -0.015(11) C1T 0.103(4) 0.155(6) 0.106(4) 0.003(5) 0.034(3) 0.004(5) C2T 0.144(7) 0.191(9) 0.153(7) -0.013(6) 0.074(6) -0.009(6) C3T 0.150(7) 0.195(9) 0.115(6) 0.007(6) 0.064(5) 0.039(7) C4T 0.115(6) 0.262(12) 0.092(5) 0.019(6) 0.040(4) 0.053(7) C5T 0.088(4) 0.254(10) 0.071(3) 0.012(4) 0.032(3) 0.012(5) C6T 0.118(5) 0.155(6) 0.091(4) 0.014(4) 0.058(4) 0.009(5) C7T 0.203(8) 0.190(9) 0.149(6) 0.033(6) 0.062(6) 0.007(7) C41 0.115(4) 0.074(3) 0.106(3) 0.014(3) 0.052(3) -0.005(3) C44 0.122(4) 0.106(4) 0.090(3) 0.007(3) 0.061(3) -0.018(3) C42 0.103(4) 0.121(5) 0.137(5) -0.027(4) 0.014(4) -0.011(3) C43 0.150(5) 0.103(4) 0.189(6) -0.010(4) 0.101(5) -0.028(4) C45 0.167(14) 0.092(8) 0.075(8) 0.046(5) 0.056(7) 0.062(7) C46 0.133(11) 0.130(12) 0.125(11) 0.078(9) -0.009(8) 0.006(8) C45' 0.103(16) 0.20(3) 0.11(3) 0.062(19) 0.066(15) 0.066(17) C46' 0.16(3) 0.110(15) 0.12(2) 0.048(14) 0.09(2) 0.037(17) C47 0.185(7) 0.138(6) 0.104(4) 0.026(4) 0.051(5) -0.032(5) C48 0.125(4) 0.136(5) 0.068(3) 0.011(3) 0.046(3) -0.010(3) _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 C9 1.999(4) . ? Zn1 C13 2.011(4) . ? Zn1 N1 2.078(3) . ? Zn2 C29 2.007(4) . ? Zn2 C25 2.014(4) . ? Zn2 N2 2.100(3) . ? O1 C7 1.286(4) . ? O1 Li2 1.906(6) . ? O1 Li1 1.936(6) . ? O2 C23 1.283(4) . ? O2 Li1 1.910(6) . ? O2 Li2 1.934(6) . ? O3 C40 1.444(4) . ? O3 C37 1.445(5) . ? O3 Li1 1.960(6) . ? O4 C44 1.416(4) . ? O4 C41 1.420(5) . ? O4 Li1 1.963(6) . ? O5 C33 1.46(4) . ? O5 C36 1.61(5) . ? O5 Li2 1.85(4) . ? O5' C36' 1.34(2) . ? O5' C33' 1.43(2) . ? O5' Li2 2.031(16) . ? O6 C45' 1.37(3) . ? O6 C48 1.441(4) . ? O6 C45 1.463(19) . ? O6 Li2 1.961(6) . ? Li1 Li2 2.701(7) . ? N1 C7 1.299(4) . ? N1 C8 1.473(4) . ? N2 C23 1.295(4) . ? N2 C24 1.472(4) . ? C1 C2 1.382(5) . ? C1 C6 1.382(5) . ? C2 C3 1.383(5) . ? C3 C4 1.364(5) . ? C4 C5 1.392(5) . ? C5 C6 1.391(4) . ? C6 C7 1.506(4) . ? C9 C10 1.323(15) . ? C9 C11' 1.385(16) . ? C9 C12 1.557(11) . ? C9 C11 1.559(14) . ? C9 C10' 1.66(2) . ? C9 C12' 1.689(19) . ? C13 C16 1.493(6) . ? C13 C14 1.503(7) . ? C13 C15 1.504(6) . ? C17 C18 1.376(6) . ? C17 C22 1.393(5) . ? C18 C19 1.357(7) . ? C19 C20 1.353(7) . ? C20 C21 1.423(6) . ? C21 C22 1.383(5) . ? C22 C23 1.496(4) . ? C25 C27 1.508(7) . ? C25 C28 1.511(8) . ? C25 C26 1.519(7) . ? C29 C32 1.489(8) . ? C29 C31 1.513(8) . ? C29 C30 1.519(8) . ? C29 C30' 1.52(2) . ? C29 C31' 1.55(3) . ? C29 C32' 1.72(3) . ? C33 C34 1.47(2) . ? C34 C35 1.43(6) . ? C35 C36 1.63(4) . ? C33' C34' 1.46(2) . ? C34' C35' 1.70(3) . ? C35' C36' 1.332(18) . ? C37 C38 1.477(6) . ? C38 C39 1.474(7) . ? C39 C40 1.520(7) . ? C1T C2T 1.355(10) . ? C1T C6T 1.345(9) . ? C2T C3T 1.416(11) . ? C3T C4T 1.364(11) . ? C4T C5T 1.334(11) . ? C5T C6T 1.427(9) . ? C6T C7T 1.440(9) . ? C41 C42 1.454(6) . ? C44 C43 1.497(7) . ? C42 C43 1.408(7) . ? C45 C46 1.58(2) . ? C46 C47 1.506(17) . ? C45' C46' 1.39(5) . ? C46' C47 1.39(2) . ? C47 C48 1.482(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 Zn1 C13 135.88(19) . . ? C9 Zn1 N1 111.92(17) . . ? C13 Zn1 N1 111.39(15) . . ? C29 Zn2 C25 137.89(18) . . ? C29 Zn2 N2 111.12(14) . . ? C25 Zn2 N2 110.41(16) . . ? C7 O1 Li2 142.6(3) . . ? C7 O1 Li1 127.0(2) . . ? Li2 O1 Li1 89.3(2) . . ? C23 O2 Li1 142.2(2) . . ? C23 O2 Li2 128.3(2) . . ? Li1 O2 Li2 89.3(2) . . ? C40 O3 C37 109.1(3) . . ? C40 O3 Li1 130.7(3) . . ? C37 O3 Li1 120.1(3) . . ? C44 O4 C41 108.5(3) . . ? C44 O4 Li1 130.1(3) . . ? C41 O4 Li1 117.8(3) . . ? C33 O5 C36 102(2) . . ? C33 O5 Li2 141.1(17) . . ? C36 O5 Li2 114(2) . . ? C36' O5' C33' 112.5(14) . . ? C36' O5' Li2 122.4(14) . . ? C33' O5' Li2 125.1(9) . . ? C45' O6 C48 100.5(16) . . ? C45' O6 C45 17(2) . . ? C48 O6 C45 112.1(8) . . ? C45' O6 Li2 126.4(16) . . ? C48 O6 Li2 132.3(3) . . ? C45 O6 Li2 115.5(8) . . ? O2 Li1 O1 90.5(2) . . ? O2 Li1 O3 104.7(3) . . ? O1 Li1 O3 125.8(3) . . ? O2 Li1 O4 125.2(3) . . ? O1 Li1 O4 101.9(3) . . ? O3 Li1 O4 109.7(3) . . ? O2 Li1 Li2 45.72(17) . . ? O1 Li1 Li2 44.87(17) . . ? O3 Li1 Li2 128.4(3) . . ? O4 Li1 Li2 121.9(3) . . ? O5 Li2 O1 137.1(10) . . ? O5 Li2 O2 106.6(13) . . ? O1 Li2 O2 90.7(2) . . ? O5 Li2 O6 96.1(8) . . ? O1 Li2 O6 104.6(3) . . ? O2 Li2 O6 126.5(4) . . ? O5 Li2 O5' 12.9(9) . . ? O1 Li2 O5' 126.8(6) . . ? O2 Li2 O5' 101.6(5) . . ? O6 Li2 O5' 108.2(5) . . ? O5 Li2 Li1 134.6(9) . . ? O1 Li2 Li1 45.79(17) . . ? O2 Li2 Li1 44.99(17) . . ? O6 Li2 Li1 128.9(3) . . ? O5' Li2 Li1 122.8(5) . . ? C7 N1 C8 116.4(3) . . ? C7 N1 Zn1 127.3(2) . . ? C8 N1 Zn1 115.3(2) . . ? C23 N2 C24 115.9(3) . . ? C23 N2 Zn2 126.3(2) . . ? C24 N2 Zn2 117.2(2) . . ? C2 C1 C6 121.2(3) . . ? C1 C2 C3 119.7(3) . . ? C4 C3 C2 119.8(3) . . ? C3 C4 C5 120.9(3) . . ? C6 C5 C4 119.7(3) . . ? C1 C6 C5 118.7(3) . . ? C1 C6 C7 120.0(3) . . ? C5 C6 C7 121.2(3) . . ? O1 C7 N1 126.1(3) . . ? O1 C7 C6 117.3(3) . . ? N1 C7 C6 116.6(3) . . ? C10 C9 C11' 125.6(12) . . ? C10 C9 C12 114.0(8) . . ? C11' C9 C12 59.5(15) . . ? C10 C9 C11 113.4(8) . . ? C11' C9 C11 42.0(15) . . ? C12 C9 C11 101.3(6) . . ? C10 C9 C10' 35.6(13) . . ? C11' C9 C10' 108.9(16) . . ? C12 C9 C10' 137.7(10) . . ? C11 C9 C10' 80.7(11) . . ? C10 C9 C12' 54.7(11) . . ? C11' C9 C12' 116.5(16) . . ? C12 C9 C12' 66.1(8) . . ? C11 C9 C12' 148.4(9) . . ? C10' C9 C12' 90.0(10) . . ? C10 C9 Zn1 114.5(8) . . ? C11' C9 Zn1 118.7(8) . . ? C12 C9 Zn1 107.2(5) . . ? C11 C9 Zn1 105.2(5) . . ? C10' C9 Zn1 113.0(9) . . ? C12' C9 Zn1 106.1(8) . . ? C16 C13 C14 107.9(5) . . ? C16 C13 C15 108.8(4) . . ? C14 C13 C15 109.4(5) . . ? C16 C13 Zn1 107.2(4) . . ? C14 C13 Zn1 110.4(3) . . ? C15 C13 Zn1 113.0(3) . . ? C18 C17 C22 121.1(4) . . ? C19 C18 C17 119.0(5) . . ? C20 C19 C18 122.6(4) . . ? C19 C20 C21 119.0(4) . . ? C22 C21 C20 119.2(4) . . ? C21 C22 C17 119.1(3) . . ? C21 C22 C23 121.8(3) . . ? C17 C22 C23 119.1(3) . . ? O2 C23 N2 126.3(3) . . ? O2 C23 C22 117.1(3) . . ? N2 C23 C22 116.6(3) . . ? C27 C25 C28 108.4(6) . . ? C27 C25 C26 109.0(5) . . ? C28 C25 C26 108.0(5) . . ? C27 C25 Zn2 107.0(4) . . ? C28 C25 Zn2 112.2(3) . . ? C26 C25 Zn2 112.2(3) . . ? C32 C29 C31 110.2(6) . . ? C32 C29 C30 112.1(6) . . ? C31 C29 C30 107.2(5) . . ? C32 C29 C30' 68(2) . . ? C31 C29 C30' 130.4(10) . . ? C30 C29 C30' 45(2) . . ? C32 C29 C31' 131.3(16) . . ? C31 C29 C31' 42(2) . . ? C30 C29 C31' 65(2) . . ? C30' C29 C31' 100(2) . . ? C32 C29 C32' 38.5(13) . . ? C31 C29 C32' 76.5(15) . . ? C30 C29 C32' 142.5(12) . . ? C30' C29 C32' 103(2) . . ? C31' C29 C32' 113(2) . . ? C32 C29 Zn2 110.4(4) . . ? C31 C29 Zn2 108.6(5) . . ? C30 C29 Zn2 108.2(4) . . ? C30' C29 Zn2 118.5(8) . . ? C31' C29 Zn2 116.4(13) . . ? C32' C29 Zn2 105.6(12) . . ? O5 C33 C34 111.5(16) . . ? C35 C34 C33 100.3(19) . . ? C34 C35 C36 102(3) . . ? O5 C36 C35 100(3) . . ? O5' C33' C34' 102.0(11) . . ? C33' C34' C35' 103.9(13) . . ? C36' C35' C34' 95.4(12) . . ? C35' C36' O5' 113.8(16) . . ? O3 C37 C38 107.0(4) . . ? C39 C38 C37 103.8(4) . . ? C38 C39 C40 104.0(4) . . ? O3 C40 C39 104.5(4) . . ? C2T C1T C6T 124.0(8) . . ? C3T C2T C1T 116.7(9) . . ? C2T C3T C4T 120.0(10) . . ? C5T C4T C3T 122.2(10) . . ? C4T C5T C6T 118.7(9) . . ? C5T C6T C1T 118.4(7) . . ? C5T C6T C7T 119.8(9) . . ? C1T C6T C7T 121.9(8) . . ? O4 C41 C42 107.4(4) . . ? O4 C44 C43 105.9(4) . . ? C43 C42 C41 106.4(5) . . ? C42 C43 C44 107.8(4) . . ? O6 C45 C46 99.3(16) . . ? C47 C46 C45 101.3(12) . . ? O6 C45' C46' 112(3) . . ? C47 C46' C45' 100(3) . . ? C46' C47 C48 108.2(11) . . ? C46' C47 C46 33.0(19) . . ? C48 C47 C46 102.0(9) . . ? O6 C48 C47 105.1(4) . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.775 _refine_diff_density_min -0.617 _refine_diff_density_rms 0.059 data_s92 _database_code_CSD 167402 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; '2(C84 H108 Li4 N4 O8 Zn2), 5(C7 H8), 0.5(C4 H8 0)' ; _chemical_formula_sum 'C205 H260 Li8 N8 O16.50 Zn4' _chemical_formula_weight 3417.21 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 21.937(4) _cell_length_b 24.142(5) _cell_length_c 24.510(5) _cell_angle_alpha 72.69(3) _cell_angle_beta 87.39(3) _cell_angle_gamma 64.56(3) _cell_volume 11140(4) _cell_formula_units_Z 2 _cell_measurement_temperature 230(2) _cell_measurement_reflns_used 64808 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 22.46 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.005 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3554 _exptl_absorpt_coefficient_mu 0.478 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 230(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51528 _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_av_sigmaI/netI 0.0831 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.51 _diffrn_reflns_theta_max 22.53 _reflns_number_total 26805 _reflns_number_gt 16529 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _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^)+(0.1616P)^2^+18.5331P] 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_number_reflns 26805 _refine_ls_number_parameters 1939 _refine_ls_number_restraints 69 _refine_ls_R_factor_all 0.1484 _refine_ls_R_factor_gt 0.0949 _refine_ls_wR_factor_ref 0.2991 _refine_ls_wR_factor_gt 0.2549 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.059 _refine_ls_shift/su_mean 0.005 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 0.63777(7) 0.20999(5) 0.58348(5) 0.0977(4) Uani 1 1 d . A . Zn2 Zn 0.68125(4) 0.24303(4) 0.09822(4) 0.0570(3) Uani 1 1 d . . . Zn3 Zn 0.61520(5) 0.88549(5) 0.25251(4) 0.0784(3) Uani 1 1 d . . . Zn4 Zn 1.12294(4) 0.62672(4) 0.09068(4) 0.0707(3) Uani 1 1 d . . . O1 O 0.5416(2) 0.4304(2) 0.29493(19) 0.0586(12) Uani 1 1 d . C . O2 O 0.5749(3) 0.3365(2) 0.4085(2) 0.0664(13) Uani 1 1 d . . . O3 O 0.5590(2) 0.3140(2) 0.2274(2) 0.0555(12) Uani 1 1 d . C . O4 O 0.4602(2) 0.3655(2) 0.3029(2) 0.0600(12) Uani 1 1 d . C . O5 O 0.4330(3) 0.4537(3) 0.3949(2) 0.0813(16) Uani 1 1 d . . . O6 O 0.4659(3) 0.4591(2) 0.1694(2) 0.0731(14) Uani 1 1 d . D . O7 O 0.5687(3) 0.1857(3) 0.3263(3) 0.0949(18) Uani 1 1 d D . . O8 O 0.7121(3) 0.3002(3) 0.3491(3) 0.0834(16) Uani 1 1 d . C . O9 O 0.9088(2) 0.6816(2) 0.0799(2) 0.0578(12) Uani 1 1 d . . . O10 O 0.7675(2) 0.8157(2) 0.0014(2) 0.0611(13) Uani 1 1 d . . . O11 O 0.7726(2) 0.6967(2) 0.0702(2) 0.0525(11) Uani 1 1 d . . . O12 O 0.7109(2) 0.8345(2) 0.1074(2) 0.0601(13) Uani 1 1 d . . . O13 O 0.8696(3) 0.6479(3) 0.2148(2) 0.0824(16) Uani 1 1 d . . . O14 O 0.8651(3) 0.6855(2) -0.0417(2) 0.0728(14) Uani 1 1 d . . . O15 O 0.8409(3) 0.8717(3) 0.0942(3) 0.0777(15) Uani 1 1 d . . . O16 O 0.6156(2) 0.8206(2) 0.0259(3) 0.0812(16) Uani 1 1 d . . . N1 N 0.6143(3) 0.4592(3) 0.3248(3) 0.0629(16) Uani 1 1 d . C . N2 N 0.6247(4) 0.2828(3) 0.5027(3) 0.0732(18) Uani 1 1 d . . . N3 N 0.6008(3) 0.2692(3) 0.1537(2) 0.0537(14) Uani 1 1 d . D . N4 N 0.4115(3) 0.3067(3) 0.2867(3) 0.0623(16) Uani 1 1 d . . . N5 N 0.7404(3) 0.9206(3) -0.0239(3) 0.0604(15) Uani 1 1 d . . . N6 N 0.6555(3) 0.8900(3) 0.1710(3) 0.0594(16) Uani 1 1 d . . . N7 N 1.0257(3) 0.6253(3) 0.0993(3) 0.0656(16) Uani 1 1 d . . . N8 N 0.8120(3) 0.5953(3) 0.1265(3) 0.0537(14) Uani 1 1 d . . . Li1 Li 0.6336(7) 0.3657(6) 0.3641(6) 0.072(4) Uani 1 1 d . C . Li2 Li 0.4943(7) 0.3930(6) 0.3552(5) 0.067(3) Uani 1 1 d . C . Li3 Li 0.5127(6) 0.3975(5) 0.2438(5) 0.057(3) Uani 1 1 d . . . Li4 Li 0.5131(7) 0.2740(7) 0.2783(6) 0.073(4) Uani 1 1 d . C . Li5 Li 0.7612(6) 0.8754(6) 0.0611(6) 0.062(3) Uani 1 1 d . . . Li6 Li 0.7102(5) 0.7865(5) 0.0552(5) 0.056(3) Uani 1 1 d . . . Li7 Li 0.8326(5) 0.7270(6) 0.0193(5) 0.057(3) Uani 1 1 d . . . Li8 Li 0.8626(6) 0.6471(6) 0.1363(6) 0.069(3) Uani 1 1 d . . . C1 C 0.6787(4) 0.3019(4) 0.4922(3) 0.070(2) Uani 1 1 d . . . C2 C 0.6677(4) 0.3664(4) 0.4697(3) 0.072(2) Uani 1 1 d . . . H2A H 0.6233 0.3990 0.4578 0.086 Uiso 1 1 calc R . . C3 C 0.7211(6) 0.3823(5) 0.4650(4) 0.089(3) Uani 1 1 d . . . H3A H 0.7133 0.4257 0.4502 0.107 Uiso 1 1 calc R . . C4 C 0.7866(7) 0.3344(8) 0.4819(5) 0.118(4) Uani 1 1 d . . . H4A H 0.8231 0.3454 0.4786 0.142 Uiso 1 1 calc R . . C5 C 0.7985(5) 0.2721(7) 0.5032(6) 0.125(4) Uani 1 1 d . . . H5A H 0.8432 0.2399 0.5138 0.149 Uiso 1 1 calc R . . C6 C 0.7443(5) 0.2551(5) 0.5095(4) 0.097(3) Uani 1 1 d . . . H6A H 0.7528 0.2117 0.5256 0.116 Uiso 1 1 calc R . . C7 C 0.6318(6) 0.2490(5) 0.6475(4) 0.104(3) Uani 1 1 d . . . C8 C 0.5827(10) 0.2354(8) 0.6907(6) 0.190(7) Uani 1 1 d . . . H8A H 0.5378 0.2539 0.6710 0.285 Uiso 1 1 calc R . . H8B H 0.5808 0.2546 0.7208 0.285 Uiso 1 1 calc R . . H8C H 0.5986 0.1892 0.7076 0.285 Uiso 1 1 calc R . . C9 C 0.6988(9) 0.2230(9) 0.6743(8) 0.218(9) Uani 1 1 d . . . H9A H 0.7172 0.1764 0.6885 0.327 Uiso 1 1 calc R . . H9B H 0.6975 0.2397 0.7060 0.327 Uiso 1 1 calc R . . H9C H 0.7272 0.2354 0.6465 0.327 Uiso 1 1 calc R . . C10 C 0.6069(8) 0.3210(6) 0.6261(5) 0.142(5) Uani 1 1 d . . . H10A H 0.5614 0.3409 0.6072 0.214 Uiso 1 1 calc R . . H10B H 0.6368 0.3317 0.5990 0.214 Uiso 1 1 calc R . . H10C H 0.6066 0.3368 0.6582 0.214 Uiso 1 1 calc R . . C11 C 0.6568(8) 0.1259(6) 0.5694(6) 0.141(5) Uani 1 1 d D . . C12A C 0.5972(12) 0.1067(15) 0.5873(11) 0.176(12) Uiso 0.50 1 d PDU A 1 H12A H 0.5584 0.1341 0.5589 0.264 Uiso 0.50 1 calc PR A 1 H12B H 0.5848 0.1122 0.6245 0.264 Uiso 0.50 1 calc PR A 1 H12C H 0.6117 0.0620 0.5894 0.264 Uiso 0.50 1 calc PR A 1 C13A C 0.6626(12) 0.1308(11) 0.5058(7) 0.111(7) Uiso 0.50 1 d PDU A 1 H13A H 0.7004 0.1407 0.4930 0.166 Uiso 0.50 1 calc PR A 1 H13B H 0.6210 0.1648 0.4834 0.166 Uiso 0.50 1 calc PR A 1 H13C H 0.6703 0.0901 0.5006 0.166 Uiso 0.50 1 calc PR A 1 C14A C 0.7204(12) 0.0745(15) 0.6047(11) 0.239(18) Uiso 0.50 1 d PDU A 1 H14A H 0.7545 0.0906 0.6016 0.359 Uiso 0.50 1 calc PR A 1 H14B H 0.7369 0.0373 0.5909 0.359 Uiso 0.50 1 calc PR A 1 H14C H 0.7114 0.0620 0.6445 0.359 Uiso 0.50 1 calc PR A 1 C12B C 0.5874(10) 0.1266(14) 0.5534(11) 0.156(10) Uiso 0.50 1 d PDU A 2 H12D H 0.5616 0.1653 0.5222 0.234 Uiso 0.50 1 calc PR A 2 H12E H 0.5616 0.1258 0.5866 0.234 Uiso 0.50 1 calc PR A 2 H12F H 0.5965 0.0890 0.5417 0.234 Uiso 0.50 1 calc PR A 2 C13B C 0.7008(12) 0.1129(12) 0.5210(9) 0.138(9) Uiso 0.50 1 d PDU A 2 H13D H 0.6991 0.1531 0.4958 0.206 Uiso 0.50 1 calc PR A 2 H13E H 0.6842 0.0936 0.4994 0.206 Uiso 0.50 1 calc PR A 2 H13F H 0.7472 0.0836 0.5368 0.206 Uiso 0.50 1 calc PR A 2 C14B C 0.6878(13) 0.0733(11) 0.6249(9) 0.158(10) Uiso 0.50 1 d PDU A 2 H14D H 0.7322 0.0694 0.6345 0.237 Uiso 0.50 1 calc PR A 2 H14E H 0.6924 0.0329 0.6210 0.237 Uiso 0.50 1 calc PR A 2 H14F H 0.6590 0.0834 0.6551 0.237 Uiso 0.50 1 calc PR A 2 C15 C 0.5764(4) 0.3046(4) 0.4612(4) 0.066(2) Uani 1 1 d . . . C16 C 0.5183(4) 0.2871(4) 0.4779(3) 0.070(2) Uani 1 1 d . . . C17 C 0.4928(5) 0.2887(5) 0.5298(4) 0.097(3) Uani 1 1 d . . . H17A H 0.5130 0.2988 0.5561 0.117 Uiso 1 1 calc R . . C18 C 0.4363(6) 0.2753(6) 0.5440(5) 0.126(4) Uani 1 1 d . . . H18A H 0.4186 0.2767 0.5795 0.151 Uiso 1 1 calc R . . C19 C 0.4081(6) 0.2604(6) 0.5062(5) 0.126(4) Uani 1 1 d . . . H19A H 0.3708 0.2512 0.5156 0.152 Uiso 1 1 calc R . . C20 C 0.4330(6) 0.2584(5) 0.4539(5) 0.108(3) Uani 1 1 d . . . H20A H 0.4127 0.2478 0.4282 0.130 Uiso 1 1 calc R . . C21 C 0.4888(5) 0.2722(4) 0.4388(4) 0.085(3) Uani 1 1 d . . . H21A H 0.5056 0.2714 0.4030 0.102 Uiso 1 1 calc R . . C22 C 0.6358(4) 0.5047(3) 0.3324(3) 0.063(2) Uani 1 1 d . . . C23 C 0.7031(5) 0.4929(4) 0.3269(4) 0.083(3) Uani 1 1 d . . . H23A H 0.7326 0.4575 0.3152 0.100 Uiso 1 1 calc R . . C24 C 0.7271(6) 0.5329(6) 0.3387(4) 0.097(3) Uani 1 1 d . . . H24A H 0.7727 0.5249 0.3343 0.116 Uiso 1 1 calc R . . C25 C 0.6863(8) 0.5832(6) 0.3563(5) 0.108(4) Uani 1 1 d . . . H25A H 0.7028 0.6105 0.3638 0.129 Uiso 1 1 calc R . . C26 C 0.6193(7) 0.5943(5) 0.3630(4) 0.101(3) Uani 1 1 d . . . H26A H 0.5907 0.6290 0.3759 0.121 Uiso 1 1 calc R . . C27 C 0.5938(5) 0.5554(4) 0.3513(3) 0.075(2) Uani 1 1 d . . . H27A H 0.5483 0.5635 0.3562 0.090 Uiso 1 1 calc R . . C28 C 0.5599(4) 0.4751(3) 0.2933(3) 0.0548(18) Uani 1 1 d . . . C29 C 0.5172(5) 0.5407(4) 0.2538(3) 0.069(2) Uani 1 1 d . D . C30 C 0.4480(6) 0.5665(5) 0.2551(4) 0.088(3) Uani 1 1 d . . . H30A H 0.4282 0.5431 0.2810 0.105 Uiso 1 1 calc R D . C31 C 0.4073(7) 0.6271(6) 0.2181(6) 0.117(4) Uani 1 1 d . D . H31A H 0.3602 0.6451 0.2201 0.140 Uiso 1 1 calc R . . C32 C 0.4358(11) 0.6621(6) 0.1777(7) 0.147(7) Uani 1 1 d . . . H32A H 0.4082 0.7031 0.1524 0.176 Uiso 1 1 calc R D . C33 C 0.5030(10) 0.6356(6) 0.1762(5) 0.128(5) Uani 1 1 d . D . H33A H 0.5219 0.6586 0.1488 0.154 Uiso 1 1 calc R . . C34 C 0.5472(6) 0.5745(4) 0.2139(4) 0.090(3) Uani 1 1 d . . . H34A H 0.5944 0.5574 0.2124 0.108 Uiso 1 1 calc R D . C35 C 0.3533(4) 0.3006(4) 0.2724(4) 0.067(2) Uani 1 1 d . D . C36 C 0.3444(5) 0.2463(5) 0.3057(4) 0.095(3) Uani 1 1 d . . . H36A H 0.3756 0.2163 0.3374 0.114 Uiso 1 1 calc R D . C37 C 0.2897(7) 0.2376(7) 0.2917(6) 0.126(4) Uani 1 1 d . D . H37A H 0.2832 0.2020 0.3145 0.151 Uiso 1 1 calc R . . C38 C 0.2449(7) 0.2798(7) 0.2451(7) 0.117(4) Uani 1 1 d . . . H38A H 0.2081 0.2731 0.2356 0.141 Uiso 1 1 calc R D . C39 C 0.2539(5) 0.3319(6) 0.2125(5) 0.109(3) Uani 1 1 d . D . H39A H 0.2226 0.3612 0.1807 0.130 Uiso 1 1 calc R . . C40 C 0.3084(4) 0.3427(5) 0.2253(4) 0.081(2) Uani 1 1 d . . . H40A H 0.3142 0.3785 0.2019 0.097 Uiso 1 1 calc R D . C41 C 0.4064(4) 0.3588(4) 0.2961(3) 0.0601(19) Uani 1 1 d . C . C42 C 0.3398(4) 0.4121(4) 0.3026(4) 0.074(2) Uani 1 1 d . . . C43 C 0.2920(5) 0.3999(5) 0.3354(5) 0.094(3) Uani 1 1 d . D . H43A H 0.2989 0.3572 0.3540 0.112 Uiso 1 1 calc R . . C44 C 0.2325(6) 0.4519(8) 0.3407(6) 0.124(5) Uani 1 1 d . . . H44A H 0.1996 0.4440 0.3634 0.149 Uiso 1 1 calc R D . C45 C 0.2220(7) 0.5137(10) 0.3133(9) 0.157(8) Uani 1 1 d . D . H45A H 0.1817 0.5480 0.3170 0.188 Uiso 1 1 calc R . . C46 C 0.2694(9) 0.5268(6) 0.2804(6) 0.136(5) Uani 1 1 d . . . H46A H 0.2614 0.5697 0.2614 0.163 Uiso 1 1 calc R D . C47 C 0.3293(5) 0.4762(5) 0.2752(4) 0.097(3) Uani 1 1 d . D . H47A H 0.3626 0.4846 0.2536 0.116 Uiso 1 1 calc R . . C48 C 0.5621(3) 0.2336(3) 0.1623(3) 0.0496(17) Uani 1 1 d . . . C49 C 0.5929(4) 0.1727(3) 0.1569(4) 0.071(2) Uani 1 1 d . . . H49A H 0.6392 0.1550 0.1512 0.085 Uiso 1 1 calc R . . C50 C 0.5573(4) 0.1370(4) 0.1598(4) 0.085(3) Uani 1 1 d . . . H50A H 0.5790 0.0960 0.1548 0.102 Uiso 1 1 calc R . . C51 C 0.4901(4) 0.1610(4) 0.1700(4) 0.079(3) Uani 1 1 d . . . H51A H 0.4664 0.1359 0.1733 0.095 Uiso 1 1 calc R . . C52 C 0.4582(4) 0.2208(4) 0.1753(3) 0.067(2) Uani 1 1 d . . . H52A H 0.4120 0.2378 0.1813 0.080 Uiso 1 1 calc R . . C53 C 0.4944(4) 0.2576(3) 0.1718(3) 0.0587(19) Uani 1 1 d . . . H53A H 0.4721 0.2990 0.1759 0.070 Uiso 1 1 calc R . . C54 C 0.6409(4) 0.2673(3) 0.0172(3) 0.0613(19) Uani 1 1 d . . . C55 C 0.6698(4) 0.3095(4) -0.0241(4) 0.086(3) Uani 1 1 d . . . H55A H 0.6587 0.3481 -0.0135 0.129 Uiso 1 1 calc R . . H55B H 0.6503 0.3215 -0.0630 0.129 Uiso 1 1 calc R . . H55C H 0.7186 0.2857 -0.0221 0.129 Uiso 1 1 calc R . . C56 C 0.6601(5) 0.2064(4) -0.0003(4) 0.092(3) Uani 1 1 d . . . H56A H 0.6420 0.1790 0.0253 0.138 Uiso 1 1 calc R . . H56B H 0.7090 0.1832 0.0021 0.138 Uiso 1 1 calc R . . H56C H 0.6412 0.2184 -0.0394 0.138 Uiso 1 1 calc R . . C57 C 0.5641(4) 0.3042(4) 0.0100(4) 0.078(2) Uani 1 1 d . . . H57A H 0.5509 0.3426 0.0216 0.117 Uiso 1 1 calc R . . H57B H 0.5446 0.2771 0.0336 0.117 Uiso 1 1 calc R . . H57C H 0.5479 0.3166 -0.0300 0.117 Uiso 1 1 calc R . . C58 C 0.7730(4) 0.1969(4) 0.1444(4) 0.071(2) Uani 1 1 d . . . C59 C 0.7699(6) 0.1713(7) 0.2062(5) 0.158(6) Uani 1 1 d . . . H59A H 0.7399 0.2061 0.2205 0.237 Uiso 1 1 calc R . . H59B H 0.8149 0.1518 0.2260 0.237 Uiso 1 1 calc R . . H59C H 0.7529 0.1391 0.2131 0.237 Uiso 1 1 calc R . . C60 C 0.8038(5) 0.2444(6) 0.1369(6) 0.151(5) Uani 1 1 d . . . H60A H 0.7736 0.2804 0.1498 0.226 Uiso 1 1 calc R . . H60B H 0.8099 0.2602 0.0967 0.226 Uiso 1 1 calc R . . H60C H 0.8474 0.2229 0.1595 0.226 Uiso 1 1 calc R . . C61 C 0.8182(6) 0.1408(7) 0.1247(8) 0.200(8) Uani 1 1 d . . . H61A H 0.8211 0.1557 0.0837 0.299 Uiso 1 1 calc R . . H61B H 0.7997 0.1096 0.1329 0.299 Uiso 1 1 calc R . . H61C H 0.8631 0.1209 0.1448 0.299 Uiso 1 1 calc R . . C62 C 0.5931(3) 0.3084(3) 0.1842(3) 0.0512(17) Uani 1 1 d . . . C63 C 0.6284(3) 0.3516(3) 0.1642(3) 0.0526(17) Uani 1 1 d . D . C64 C 0.6519(4) 0.3702(4) 0.2038(3) 0.066(2) Uani 1 1 d . . . H64A H 0.6467 0.3550 0.2429 0.080 Uiso 1 1 calc R D . C65 C 0.6833(4) 0.4112(4) 0.1863(4) 0.075(2) Uani 1 1 d . D . H65A H 0.6995 0.4234 0.2135 0.090 Uiso 1 1 calc R . . C66 C 0.6905(4) 0.4340(4) 0.1285(4) 0.077(2) Uani 1 1 d . . . H66A H 0.7118 0.4614 0.1166 0.093 Uiso 1 1 calc R D . C67 C 0.6665(4) 0.4166(4) 0.0888(4) 0.072(2) Uani 1 1 d . D . H67A H 0.6714 0.4322 0.0496 0.086 Uiso 1 1 calc R . . C68 C 0.6351(4) 0.3758(3) 0.1063(3) 0.0585(19) Uani 1 1 d . . . H68A H 0.6182 0.3644 0.0789 0.070 Uiso 1 1 calc R D . C69 C 0.7189(7) 0.2363(5) 0.3593(6) 0.132(4) Uani 1 1 d . C . H69A H 0.6976 0.2328 0.3269 0.159 Uiso 1 1 calc R . . H69B H 0.6993 0.2223 0.3945 0.159 Uiso 1 1 calc R . . C70 C 0.7963(10) 0.1977(7) 0.3652(8) 0.234(11) Uani 1 1 d D . . H70A H 0.8104 0.1622 0.4014 0.281 Uiso 1 1 calc R B 1 H70B H 0.8095 0.1789 0.3338 0.281 Uiso 1 1 calc R B 1 C71A C 0.8319(14) 0.2379(11) 0.3642(18) 0.183(13) Uiso 0.50 1 d PDU C 1 H71A H 0.8480 0.2325 0.4030 0.219 Uiso 0.50 1 calc PR C 1 H71B H 0.8700 0.2287 0.3405 0.219 Uiso 0.50 1 calc PR C 1 C71B C 0.8197(16) 0.2425(11) 0.3250(14) 0.165(11) Uiso 0.50 1 d PDU C 2 H71C H 0.8680 0.2296 0.3335 0.198 Uiso 0.50 1 calc PR C 2 H71D H 0.8109 0.2463 0.2849 0.198 Uiso 0.50 1 calc PR C 2 C72 C 0.7768(6) 0.3019(6) 0.3383(5) 0.119(4) Uani 1 1 d D . . H72A H 0.7809 0.3328 0.3545 0.143 Uiso 1 1 calc R C 1 H72B H 0.7797 0.3159 0.2968 0.143 Uiso 1 1 calc R C 1 C73 C 0.3752(5) 0.4532(6) 0.4218(5) 0.103(3) Uani 1 1 d . . . H73A H 0.3807 0.4088 0.4374 0.124 Uiso 1 1 calc R . . H73B H 0.3352 0.4777 0.3937 0.124 Uiso 1 1 calc R . . C74 C 0.3654(7) 0.4822(8) 0.4688(6) 0.154(6) Uani 1 1 d . . . H74A H 0.3591 0.4543 0.5045 0.185 Uiso 1 1 calc R . . H74B H 0.3262 0.5246 0.4588 0.185 Uiso 1 1 calc R . . C75 C 0.4301(7) 0.4879(8) 0.4739(6) 0.154(6) Uani 1 1 d . . . H75A H 0.4211 0.5287 0.4806 0.185 Uiso 1 1 calc R . . H75B H 0.4611 0.4522 0.5058 0.185 Uiso 1 1 calc R . . C76 C 0.4590(5) 0.4856(5) 0.4202(5) 0.109(4) Uani 1 1 d . . . H76A H 0.4469 0.5295 0.3948 0.130 Uiso 1 1 calc R . . H76B H 0.5085 0.4623 0.4269 0.130 Uiso 1 1 calc R . . C77 C 0.4247(6) 0.4472(6) 0.1362(5) 0.125(5) Uani 1 1 d . . . H77A H 0.4420 0.4006 0.1433 0.150 Uiso 1 1 calc R D . H77B H 0.3783 0.4634 0.1474 0.150 Uiso 1 1 calc R . . C78 C 0.4245(8) 0.4769(9) 0.0791(6) 0.161(6) Uani 1 1 d . D . H78A H 0.3781 0.5083 0.0630 0.193 Uiso 1 1 calc R . . H78B H 0.4406 0.4449 0.0585 0.193 Uiso 1 1 calc R . . C79 C 0.4696(5) 0.5106(4) 0.0716(4) 0.087(3) Uani 1 1 d . . . H79A H 0.5112 0.4883 0.0552 0.105 Uiso 1 1 calc R D . H79B H 0.4462 0.5555 0.0472 0.105 Uiso 1 1 calc R . . C80 C 0.4844(4) 0.5067(4) 0.1322(3) 0.073(2) Uani 1 1 d . D . H80A H 0.5327 0.4942 0.1401 0.087 Uiso 1 1 calc R . . H80B H 0.4580 0.5486 0.1383 0.087 Uiso 1 1 calc R . . C81A C 0.5493(12) 0.1425(7) 0.3727(10) 0.119(8) Uiso 0.50 1 d PDU D 1 H81A H 0.5584 0.1454 0.4103 0.143 Uiso 0.50 1 calc PR D 1 H81B H 0.5011 0.1534 0.3668 0.143 Uiso 0.50 1 calc PR D 1 C81B C 0.5356(8) 0.1413(7) 0.3431(10) 0.101(6) Uiso 0.50 1 d PDU D 2 H81C H 0.5026 0.1532 0.3709 0.121 Uiso 0.50 1 calc PR D 2 H81D H 0.5125 0.1420 0.3095 0.121 Uiso 0.50 1 calc PR D 2 C82 C 0.5916(10) 0.0783(7) 0.3688(9) 0.190(7) Uani 1 1 d D . . H82A H 0.5632 0.0602 0.3583 0.228 Uiso 1 1 calc R D 1 H82B H 0.6172 0.0498 0.4060 0.228 Uiso 1 1 calc R D 1 C83 C 0.6387(10) 0.0837(7) 0.3245(9) 0.194(7) Uani 1 1 d . D . H83A H 0.6848 0.0496 0.3377 0.233 Uiso 1 1 calc R . . H83B H 0.6236 0.0814 0.2886 0.233 Uiso 1 1 calc R . . C84 C 0.6356(6) 0.1466(6) 0.3174(6) 0.132(4) Uani 1 1 d . D . H84A H 0.6683 0.1435 0.3454 0.158 Uiso 1 1 calc R . . H84B H 0.6460 0.1645 0.2787 0.158 Uiso 1 1 calc R . . C85 C 0.6763(4) 0.9403(3) 0.1477(4) 0.0581(19) Uani 1 1 d . . . C86 C 0.6638(4) 0.9765(3) 0.0906(4) 0.066(2) Uani 1 1 d . . . H86A H 0.6421 0.9671 0.0648 0.079 Uiso 1 1 calc R . . C87 C 0.6826(4) 1.0268(4) 0.0699(4) 0.075(2) Uani 1 1 d . . . H87A H 0.6740 1.0508 0.0308 0.091 Uiso 1 1 calc R . . C88 C 0.7137(4) 1.0409(4) 0.1074(4) 0.075(2) Uani 1 1 d . . . H88A H 0.7272 1.0742 0.0941 0.090 Uiso 1 1 calc R . . C89 C 0.7248(4) 1.0066(4) 0.1636(5) 0.080(3) Uani 1 1 d . . . H89A H 0.7450 1.0175 0.1892 0.096 Uiso 1 1 calc R . . C90 C 0.7076(4) 0.9562(4) 0.1847(4) 0.074(2) Uani 1 1 d . . . H90A H 0.7170 0.9326 0.2239 0.089 Uiso 1 1 calc R . . C91 C 0.5215(5) 0.9569(5) 0.2436(5) 0.095(3) Uani 1 1 d . . . C92 C 0.4953(5) 0.9982(4) 0.1810(5) 0.099(3) Uani 1 1 d . . . H92A H 0.4933 0.9713 0.1592 0.149 Uiso 1 1 calc R . . H92B H 0.5258 1.0169 0.1646 0.149 Uiso 1 1 calc R . . H92C H 0.4504 1.0323 0.1796 0.149 Uiso 1 1 calc R . . C93 C 0.5252(7) 1.0011(5) 0.2781(5) 0.142(5) Uani 1 1 d . . . H93A H 0.5408 0.9758 0.3179 0.213 Uiso 1 1 calc R . . H93B H 0.4806 1.0361 0.2757 0.213 Uiso 1 1 calc R . . H93C H 0.5566 1.0188 0.2618 0.213 Uiso 1 1 calc R . . C94 C 0.4715(7) 0.9295(6) 0.2707(7) 0.160(6) Uani 1 1 d . . . H94A H 0.4870 0.9053 0.3108 0.239 Uiso 1 1 calc R . . H94B H 0.4693 0.9012 0.2506 0.239 Uiso 1 1 calc R . . H94C H 0.4269 0.9646 0.2677 0.239 Uiso 1 1 calc R . . C95 C 0.6875(7) 0.8148(5) 0.3149(4) 0.106(3) Uani 1 1 d . . . C96 C 0.7576(7) 0.7898(6) 0.2962(6) 0.144(5) Uani 1 1 d . . . H96A H 0.7578 0.7744 0.2639 0.216 Uiso 1 1 calc R . . H96B H 0.7887 0.7547 0.3277 0.216 Uiso 1 1 calc R . . H96C H 0.7719 0.8242 0.2849 0.216 Uiso 1 1 calc R . . C97 C 0.6873(10) 0.8391(8) 0.3652(6) 0.204(8) Uani 1 1 d . . . H97A H 0.6953 0.8773 0.3524 0.307 Uiso 1 1 calc R . . H97B H 0.7228 0.8059 0.3947 0.307 Uiso 1 1 calc R . . H97C H 0.6437 0.8497 0.3808 0.307 Uiso 1 1 calc R . . C98 C 0.6697(8) 0.7571(6) 0.3360(6) 0.161(6) Uani 1 1 d . . . H98A H 0.6702 0.7403 0.3046 0.242 Uiso 1 1 calc R . . H98B H 0.6249 0.7712 0.3495 0.242 Uiso 1 1 calc R . . H98C H 0.7028 0.7237 0.3671 0.242 Uiso 1 1 calc R . . C99 C 0.6729(4) 0.8437(3) 0.1478(3) 0.0551(18) Uani 1 1 d . . . C100 C 0.6437(4) 0.7961(3) 0.1732(3) 0.0569(18) Uani 1 1 d . . . C101 C 0.5796(4) 0.8157(4) 0.1896(4) 0.072(2) Uani 1 1 d . . . H10D H 0.5527 0.8598 0.1844 0.086 Uiso 1 1 calc R . . C102 C 0.5531(5) 0.7716(4) 0.2138(4) 0.079(2) Uani 1 1 d . . . H10E H 0.5089 0.7858 0.2252 0.095 Uiso 1 1 calc R . . C103 C 0.5919(5) 0.7078(4) 0.2208(4) 0.075(2) Uani 1 1 d . . . H10F H 0.5746 0.6777 0.2372 0.090 Uiso 1 1 calc R . . C104 C 0.6554(5) 0.6881(4) 0.2041(4) 0.080(2) Uani 1 1 d . . . H10G H 0.6818 0.6440 0.2089 0.096 Uiso 1 1 calc R . . C105 C 0.6826(4) 0.7317(3) 0.1799(3) 0.067(2) Uani 1 1 d . . . H10H H 0.7268 0.7173 0.1684 0.081 Uiso 1 1 calc R . . C106 C 0.7117(4) 0.9841(3) -0.0623(3) 0.063(2) Uani 1 1 d . . . C107 C 0.7454(5) 1.0231(4) -0.0679(4) 0.093(3) Uani 1 1 d . . . H10I H 0.7890 1.0052 -0.0490 0.112 Uiso 1 1 calc R . . C108 C 0.7158(7) 1.0876(5) -0.1007(5) 0.114(4) Uani 1 1 d . . . H10J H 0.7395 1.1127 -0.1035 0.137 Uiso 1 1 calc R . . C109 C 0.6539(7) 1.1145(5) -0.1285(5) 0.115(4) Uani 1 1 d . . . H10K H 0.6345 1.1582 -0.1508 0.138 Uiso 1 1 calc R . . C110 C 0.6188(6) 1.0790(5) -0.1247(5) 0.118(4) Uani 1 1 d . . . H11A H 0.5755 1.0976 -0.1444 0.142 Uiso 1 1 calc R . . C111 C 0.6483(5) 1.0137(4) -0.0906(5) 0.094(3) Uani 1 1 d . . . H11B H 0.6234 0.9896 -0.0873 0.113 Uiso 1 1 calc R . . C112 C 0.7481(3) 0.8709(4) -0.0392(3) 0.0593(19) Uani 1 1 d . . . C113 C 0.7374(4) 0.8715(3) -0.0995(3) 0.0598(19) Uani 1 1 d . . . C114 C 0.7582(5) 0.9056(4) -0.1450(4) 0.085(3) Uani 1 1 d . . . H11C H 0.7800 0.9297 -0.1392 0.102 Uiso 1 1 calc R . . C115 C 0.7472(7) 0.9046(5) -0.1985(5) 0.120(4) Uani 1 1 d . . . H11D H 0.7630 0.9271 -0.2295 0.144 Uiso 1 1 calc R . . C116 C 0.7139(7) 0.8718(6) -0.2085(5) 0.120(4) Uani 1 1 d . . . H11E H 0.7061 0.8722 -0.2460 0.144 Uiso 1 1 calc R . . C117 C 0.6920(5) 0.8384(5) -0.1634(6) 0.098(3) Uani 1 1 d . . . H11F H 0.6686 0.8160 -0.1700 0.117 Uiso 1 1 calc R . . C118 C 0.7036(4) 0.8373(4) -0.1090(4) 0.076(2) Uani 1 1 d . . . H11G H 0.6890 0.8136 -0.0781 0.091 Uiso 1 1 calc R . . C119 C 0.8236(3) 0.5301(3) 0.1402(3) 0.0558(18) Uani 1 1 d . . . C120 C 0.8487(4) 0.4956(4) 0.1014(4) 0.069(2) Uani 1 1 d . . . H12D' H 0.8531 0.5165 0.0635 0.083 Uiso 1 1 calc R . . C121 C 0.8673(4) 0.4291(4) 0.1195(5) 0.081(3) Uani 1 1 d . . . H12E' H 0.8840 0.4059 0.0931 0.097 Uiso 1 1 calc R . . C122 C 0.8619(4) 0.3973(4) 0.1740(5) 0.085(3) Uani 1 1 d . . . H12G H 0.8764 0.3525 0.1853 0.102 Uiso 1 1 calc R . . C123 C 0.8347(5) 0.4314(4) 0.2134(4) 0.086(3) Uani 1 1 d . . . H12H H 0.8288 0.4101 0.2507 0.104 Uiso 1 1 calc R . . C124 C 0.8163(4) 0.4976(4) 0.1961(4) 0.074(2) Uani 1 1 d . . . H12I H 0.7987 0.5207 0.2225 0.088 Uiso 1 1 calc R . . C125 C 0.7713(3) 0.6407(3) 0.0840(3) 0.0499(17) Uani 1 1 d . . . C126 C 0.7211(3) 0.6359(3) 0.0482(4) 0.0568(19) Uani 1 1 d . . . C127 C 0.7138(4) 0.6640(4) -0.0108(4) 0.066(2) Uani 1 1 d . . . H12J H 0.7414 0.6841 -0.0278 0.079 Uiso 1 1 calc R . . C128 C 0.6667(5) 0.6628(5) -0.0446(5) 0.093(3) Uani 1 1 d . . . H12K H 0.6632 0.6804 -0.0847 0.112 Uiso 1 1 calc R . . C129 C 0.6243(5) 0.6357(5) -0.0196(6) 0.095(3) Uani 1 1 d . . . H12L H 0.5910 0.6361 -0.0428 0.114 Uiso 1 1 calc R . . C130 C 0.6301(4) 0.6087(4) 0.0376(5) 0.086(3) Uani 1 1 d . . . H13G H 0.6007 0.5906 0.0541 0.103 Uiso 1 1 calc R . . C131 C 0.6802(4) 0.6073(3) 0.0732(4) 0.069(2) Uani 1 1 d . . . H13H H 0.6854 0.5873 0.1131 0.083 Uiso 1 1 calc R . . C132 C 1.0254(4) 0.5725(4) 0.1450(3) 0.063(2) Uani 1 1 d . . . C133 C 0.9878(4) 0.5391(4) 0.1420(4) 0.065(2) Uani 1 1 d . . . H13I H 0.9560 0.5547 0.1102 0.078 Uiso 1 1 calc R . . C134 C 0.9965(4) 0.4841(4) 0.1844(4) 0.076(2) Uani 1 1 d . . . H13J H 0.9699 0.4631 0.1815 0.091 Uiso 1 1 calc R . . C135 C 1.0427(5) 0.4586(5) 0.2311(5) 0.102(3) Uani 1 1 d . . . H13K H 1.0485 0.4203 0.2597 0.123 Uiso 1 1 calc R . . C136 C 1.0812(5) 0.4911(5) 0.2354(5) 0.111(3) Uani 1 1 d . . . H13L H 1.1132 0.4749 0.2672 0.133 Uiso 1 1 calc R . . C137 C 1.0716(5) 0.5473(5) 0.1924(4) 0.087(3) Uani 1 1 d . . . H13M H 1.0975 0.5689 0.1955 0.104 Uiso 1 1 calc R . . C138 C 1.1246(5) 0.6989(5) 0.1148(5) 0.094(3) Uani 1 1 d . . . C139 C 1.1154(7) 0.7556(6) 0.0640(7) 0.165(6) Uani 1 1 d . . . H13N H 1.1491 0.7419 0.0378 0.248 Uiso 1 1 calc R . . H13O H 1.1206 0.7879 0.0767 0.248 Uiso 1 1 calc R . . H13P H 1.0704 0.7739 0.0445 0.248 Uiso 1 1 calc R . . C140 C 1.1960(7) 0.6746(7) 0.1452(6) 0.165(6) Uani 1 1 d . . . H14G H 1.2303 0.6595 0.1199 0.247 Uiso 1 1 calc R . . H14H H 1.2032 0.6394 0.1801 0.247 Uiso 1 1 calc R . . H14I H 1.1991 0.7095 0.1547 0.247 Uiso 1 1 calc R . . C141 C 1.0716(9) 0.7200(9) 0.1526(9) 0.226(10) Uani 1 1 d . . . H14J H 1.0773 0.6837 0.1859 0.339 Uiso 1 1 calc R . . H14K H 1.0275 0.7370 0.1320 0.339 Uiso 1 1 calc R . . H14L H 1.0749 0.7534 0.1649 0.339 Uiso 1 1 calc R . . C142 C 1.1847(4) 0.5477(4) 0.0703(4) 0.075(2) Uani 1 1 d . . . C143 C 1.1504(5) 0.5110(5) 0.0559(5) 0.097(3) Uani 1 1 d . . . H14M H 1.1157 0.5391 0.0242 0.146 Uiso 1 1 calc R . . H14N H 1.1297 0.4954 0.0891 0.146 Uiso 1 1 calc R . . H14O H 1.1837 0.4746 0.0452 0.146 Uiso 1 1 calc R . . C144 C 1.2233(5) 0.5669(5) 0.0191(5) 0.103(3) Uani 1 1 d . . . H14P H 1.2442 0.5919 0.0276 0.155 Uiso 1 1 calc R . . H14Q H 1.1918 0.5924 -0.0152 0.155 Uiso 1 1 calc R . . H14R H 1.2582 0.5282 0.0127 0.155 Uiso 1 1 calc R . . C145 C 1.2366(5) 0.5022(5) 0.1212(5) 0.113(3) Uani 1 1 d . . . H14S H 1.2588 0.5248 0.1323 0.170 Uiso 1 1 calc R . . H14T H 1.2700 0.4658 0.1107 0.170 Uiso 1 1 calc R . . H14U H 1.2140 0.4869 0.1530 0.170 Uiso 1 1 calc R . . C146 C 0.9693(4) 0.6717(3) 0.0696(3) 0.0547(18) Uani 1 1 d . . . C147 C 0.9790(4) 0.7186(4) 0.0172(3) 0.0587(19) Uani 1 1 d . . . C148 C 1.0317(4) 0.6979(4) -0.0168(3) 0.069(2) Uani 1 1 d . . . H14V H 1.0626 0.6540 -0.0068 0.082 Uiso 1 1 calc R . . C149 C 1.0389(5) 0.7412(5) -0.0650(4) 0.089(3) Uani 1 1 d . . . H14W H 1.0748 0.7264 -0.0874 0.106 Uiso 1 1 calc R . . C150 C 0.9946(5) 0.8053(5) -0.0809(4) 0.090(3) Uani 1 1 d . . . H15A H 0.9998 0.8344 -0.1138 0.108 Uiso 1 1 calc R . . C151 C 0.9422(5) 0.8262(4) -0.0479(4) 0.084(3) Uani 1 1 d . . . H15B H 0.9119 0.8702 -0.0581 0.101 Uiso 1 1 calc R . . C152 C 0.9333(4) 0.7829(4) 0.0007(4) 0.069(2) Uani 1 1 d . . . H15C H 0.8963 0.7976 0.0220 0.082 Uiso 1 1 calc R . . C153 C 0.8733(5) 0.9139(5) 0.0703(5) 0.099(3) Uani 1 1 d . . . H15D H 0.8981 0.9023 0.0381 0.118 Uiso 1 1 calc R . . H15E H 0.8389 0.9588 0.0561 0.118 Uiso 1 1 calc R . . C154 C 0.9187(11) 0.9070(9) 0.1140(11) 0.186(8) Uani 1 1 d . . . H15F H 0.9103 0.9493 0.1170 0.223 Uiso 1 1 calc R . . H15G H 0.9658 0.8855 0.1058 0.5(3) Uiso 1 1 calc R . . C155 C 0.9054(8) 0.8670(10) 0.1684(7) 0.174(7) Uani 1 1 d . . . H15H H 0.9480 0.8360 0.1920 0.209 Uiso 1 1 calc R . . H15I H 0.8763 0.8944 0.1906 0.209 Uiso 1 1 calc R . . C156 C 0.8708(6) 0.8326(6) 0.1512(5) 0.124(4) Uani 1 1 d . . . H15J H 0.9034 0.7892 0.1517 0.148 Uiso 1 1 calc R . . H15K H 0.8361 0.8294 0.1768 0.148 Uiso 1 1 calc R . . C157 C 0.5754(5) 0.8882(4) 0.0048(7) 0.124(4) Uani 1 1 d . . . H15L H 0.5805 0.9084 0.0326 0.149 Uiso 1 1 calc R . . H15M H 0.5910 0.9060 -0.0313 0.33(13) Uiso 1 1 calc R . . C158 C 0.5091(6) 0.9019(6) -0.0040(8) 0.176(7) Uani 1 1 d . . . H15N H 0.4930 0.9239 -0.0447 0.211 Uiso 1 1 calc R . . H15O H 0.4814 0.9302 0.0181 0.211 Uiso 1 1 calc R . . C159 C 0.5038(6) 0.8393(7) 0.0153(8) 0.171(7) Uani 1 1 d . . . H15P H 0.4750 0.8383 0.0471 0.206 Uiso 1 1 calc R . . H15Q H 0.4844 0.8330 -0.0163 0.206 Uiso 1 1 calc R . . C160 C 0.5713(5) 0.7908(5) 0.0335(5) 0.105(3) Uani 1 1 d . . . H16A H 0.5746 0.7664 0.0741 0.126 Uiso 1 1 calc R . . H16B H 0.5838 0.7608 0.0110 0.126 Uiso 1 1 calc R . . C161 C 0.8999(6) 0.6169(4) -0.0269(5) 0.112(4) Uani 1 1 d . . . H16C H 0.9255 0.5990 0.0109 0.134 Uiso 1 1 calc R . . H16D H 0.8672 0.5989 -0.0253 0.134 Uiso 1 1 calc R . . C162 C 0.9448(7) 0.6004(6) -0.0689(7) 0.135(5) Uani 1 1 d . . . H16E H 0.9427 0.5650 -0.0792 0.162 Uiso 1 1 calc R . . H16F H 0.9915 0.5868 -0.0543 0.162 Uiso 1 1 calc R . . C163 C 0.9236(7) 0.6573(6) -0.1185(6) 0.135(4) Uani 1 1 d . . . H16G H 0.9009 0.6525 -0.1491 0.162 Uiso 1 1 calc R . . H16H H 0.9630 0.6642 -0.1331 0.162 Uiso 1 1 calc R . . C164 C 0.8763(5) 0.7126(5) -0.0997(4) 0.095(3) Uani 1 1 d . . . H16I H 0.8962 0.7424 -0.1014 0.114 Uiso 1 1 calc R . . H16J H 0.8335 0.7361 -0.1244 0.114 Uiso 1 1 calc R . . C165 C 0.8514(7) 0.6075(6) 0.2599(5) 0.117(4) Uani 1 1 d . . . H16K H 0.8025 0.6288 0.2629 0.141 Uiso 1 1 calc R . . H16L H 0.8616 0.5673 0.2517 0.141 Uiso 1 1 calc R . . C166 C 0.8867(11) 0.5939(9) 0.3114(7) 0.201(8) Uani 1 1 d . . . H16M H 0.9066 0.5474 0.3315 0.241 Uiso 1 1 calc R . . H16N H 0.8560 0.6164 0.3361 0.241 Uiso 1 1 calc R . . C167 C 0.9402(10) 0.6156(9) 0.2982(7) 0.187(7) Uani 1 1 d . . . H16O H 0.9838 0.5798 0.2974 0.224 Uiso 1 1 calc R . . H16P H 0.9454 0.6352 0.3264 0.224 Uiso 1 1 calc R . . C168 C 0.9153(6) 0.6646(6) 0.2398(5) 0.111(3) Uani 1 1 d . . . H16Q H 0.8915 0.7082 0.2429 0.133 Uiso 1 1 calc R . . H16R H 0.9533 0.6624 0.2164 0.133 Uiso 1 1 calc R . . C201 C 0.1573(5) 0.9175(7) 0.2102(6) 0.249(4) Uiso 1 1 d GD . . C202 C 0.1556(8) 0.9743(8) 0.2144(6) 0.249(4) Uiso 1 1 d G . . C203 C 0.0937(10) 1.0272(7) 0.2106(6) 0.249(4) Uiso 1 1 d G . . C204 C 0.0336(7) 1.0232(6) 0.2026(7) 0.249(4) Uiso 1 1 d G . . C205 C 0.0353(5) 0.9664(7) 0.1984(6) 0.249(4) Uiso 1 1 d GD . . C206 C 0.0972(6) 0.9135(6) 0.2022(5) 0.249(4) Uiso 1 1 d GD . . C207 C 0.0992(10) 0.8556(9) 0.1974(9) 0.249(4) Uiso 1 1 d D . . C211 C 1.0702(8) 0.1009(7) 0.3308(6) 0.278(5) Uiso 1 1 d GD . . C212 C 1.1096(7) 0.1338(10) 0.3114(8) 0.278(5) Uiso 1 1 d G . . C213 C 1.0856(10) 0.1887(9) 0.2637(8) 0.278(5) Uiso 1 1 d G . . C214 C 1.0221(10) 0.2107(7) 0.2356(6) 0.278(5) Uiso 1 1 d G . . C215 C 0.9826(7) 0.1779(7) 0.2551(6) 0.278(5) Uiso 1 1 d GD . . C216 C 1.0067(7) 0.1230(7) 0.3027(6) 0.278(5) Uiso 1 1 d GD . . C217 C 0.9674(11) 0.0889(10) 0.3216(10) 0.278(5) Uiso 1 1 d D . . C221 C 0.1018(14) 0.5118(13) 0.4561(12) 0.269(9) Uiso 0.50 1 d PGD . . C222 C 0.0724(14) 0.4698(19) 0.4612(15) 0.269(9) Uiso 0.50 1 d PG . . C223 C 0.1063(19) 0.4058(17) 0.4948(15) 0.269(9) Uiso 0.50 1 d PG . . C224 C 0.1697(19) 0.3837(12) 0.5233(14) 0.269(9) Uiso 0.50 1 d PG . . C225 C 0.1991(14) 0.4256(14) 0.5181(12) 0.269(9) Uiso 0.50 1 d PGD . . C226 C 0.1651(13) 0.4896(13) 0.4845(11) 0.269(9) Uiso 0.50 1 d PGD . . C227 C 0.195(2) 0.5329(19) 0.4800(18) 0.269(9) Uiso 0.50 1 d PD . . C231 C 0.8506(12) 0.0114(10) 0.3583(11) 0.208(6) Uiso 0.50 1 d PGD . . C232 C 0.8258(13) 0.0036(12) 0.4118(11) 0.208(6) Uiso 0.50 1 d PG . . C233 C 0.8029(12) -0.0434(13) 0.4333(9) 0.208(6) Uiso 0.50 1 d PG . . C234 C 0.8047(12) -0.0827(11) 0.4011(11) 0.208(6) Uiso 0.50 1 d PG . . C235 C 0.8295(12) -0.0750(10) 0.3475(11) 0.208(6) Uiso 0.50 1 d PGD . . C236 C 0.8525(10) -0.0279(9) 0.3261(9) 0.208(6) Uiso 0.50 1 d PGD . . C237 C 0.8787(15) -0.0207(15) 0.2722(12) 0.208(6) Uiso 0.50 1 d PD . . C241 C 0.9798(11) 0.1221(11) 0.5702(11) 0.220(6) Uiso 0.50 1 d PGD . . C242 C 0.9928(12) 0.1154(13) 0.5159(11) 0.220(6) Uiso 0.50 1 d PG . . C243 C 0.9563(15) 0.0932(12) 0.4903(10) 0.220(6) Uiso 0.50 1 d PG . . C244 C 0.9069(14) 0.0778(12) 0.5190(12) 0.220(6) Uiso 0.50 1 d PG . . C245 C 0.8939(11) 0.0846(11) 0.5733(11) 0.220(6) Uiso 0.50 1 d PGD . . C246 C 0.9304(11) 0.1067(9) 0.5989(9) 0.220(6) Uiso 0.50 1 d PGD . . C247 C 0.9154(17) 0.1158(15) 0.6537(12) 0.220(6) Uiso 0.50 1 d PD . . C251 C 1.0754(17) 0.7180(14) 0.2985(10) 0.266(8) Uiso 0.50 1 d PGD . . C252 C 1.0055(17) 0.7400(14) 0.2982(14) 0.266(8) Uiso 0.50 1 d PG . . C253 C 0.9749(13) 0.7429(13) 0.3488(18) 0.266(8) Uiso 0.50 1 d PG . . C254 C 1.0141(18) 0.7239(15) 0.3998(14) 0.266(8) Uiso 0.50 1 d PG . . C255 C 1.0840(17) 0.7019(13) 0.4001(10) 0.266(8) Uiso 0.50 1 d PGD . . C256 C 1.1146(13) 0.6989(11) 0.3495(11) 0.266(8) Uiso 0.50 1 d PGD . . C257 C 1.1874(16) 0.6774(17) 0.3495(19) 0.266(8) Uiso 0.50 1 d PD . . C261 C 0.3590(16) 0.1143(13) 0.4943(13) 0.274(9) Uiso 0.50 1 d PGD . . C262 C 0.3020(14) 0.1254(14) 0.4621(16) 0.274(9) Uiso 0.50 1 d PG . . C263 C 0.3094(17) 0.1028(16) 0.4151(15) 0.274(9) Uiso 0.50 1 d PG . . C264 C 0.374(2) 0.0691(16) 0.4003(12) 0.274(9) Uiso 0.50 1 d PG . . C265 C 0.4308(16) 0.0580(13) 0.4324(13) 0.274(9) Uiso 0.50 1 d PGD . . C266 C 0.4234(14) 0.0806(11) 0.4794(11) 0.274(9) Uiso 0.50 1 d PGD . . C267 C 0.4826(19) 0.0656(19) 0.5150(17) 0.274(9) Uiso 0.50 1 d PD . . C401 C 0.936(2) 0.3848(16) 0.4101(17) 0.213(15) Uiso 0.50 1 d PD . . C402 C 0.967(2) 0.3137(19) 0.4475(14) 0.217(15) Uiso 0.50 1 d PD . . C403 C 0.976(2) 0.2729(15) 0.4096(18) 0.233(17) Uiso 0.50 1 d PD . . C404 C 0.962(2) 0.316(2) 0.3507(15) 0.216(15) Uiso 0.50 1 d PD . . C405 C 0.932(2) 0.3822(17) 0.3528(15) 0.216(15) Uiso 0.50 1 d PD . . C301 C 0.8647(13) 1.0873(15) -0.0270(15) 0.182(4) Uiso 0.50 1 d PD . . C302 C 0.9345(10) 1.0447(9) -0.0133(8) 0.182(4) Uiso 1 1 d D . . C303 C 0.9762(11) 1.0469(9) 0.0285(8) 0.182(4) Uiso 1 1 d . . . C304 C 1.0359(10) 1.0054(10) 0.0411(8) 0.182(4) 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 0.1350(10) 0.0844(7) 0.0653(7) -0.0170(6) 0.0283(7) -0.0462(7) Zn2 0.0523(5) 0.0676(5) 0.0602(6) -0.0273(4) 0.0140(4) -0.0303(4) Zn3 0.1033(8) 0.0800(7) 0.0778(7) -0.0404(5) 0.0397(6) -0.0557(6) Zn4 0.0489(5) 0.0811(6) 0.0897(7) -0.0298(5) 0.0123(5) -0.0333(5) O1 0.080(3) 0.067(3) 0.053(3) -0.027(2) 0.015(2) -0.049(3) O2 0.085(4) 0.083(3) 0.045(3) -0.015(3) 0.014(3) -0.052(3) O3 0.068(3) 0.065(3) 0.055(3) -0.032(2) 0.024(3) -0.042(3) O4 0.061(3) 0.084(3) 0.060(3) -0.034(3) 0.017(2) -0.047(3) O5 0.079(4) 0.110(4) 0.090(4) -0.067(4) 0.032(3) -0.051(3) O6 0.094(4) 0.079(3) 0.060(3) -0.016(3) 0.004(3) -0.053(3) O7 0.096(5) 0.086(4) 0.099(5) -0.012(3) 0.021(4) -0.048(4) O8 0.089(4) 0.083(4) 0.086(4) -0.035(3) 0.024(3) -0.040(3) O9 0.034(3) 0.062(3) 0.077(4) -0.023(3) 0.012(2) -0.021(2) O10 0.058(3) 0.056(3) 0.071(4) -0.018(3) 0.018(3) -0.027(2) O11 0.052(3) 0.049(3) 0.067(3) -0.025(2) 0.016(2) -0.028(2) O12 0.066(3) 0.060(3) 0.069(3) -0.031(3) 0.028(3) -0.036(2) O13 0.098(4) 0.099(4) 0.074(4) -0.030(3) 0.014(3) -0.063(4) O14 0.079(4) 0.077(4) 0.073(4) -0.037(3) 0.027(3) -0.036(3) O15 0.075(4) 0.089(4) 0.080(4) -0.029(3) 0.013(3) -0.044(3) O16 0.048(3) 0.071(4) 0.122(5) -0.026(3) 0.005(3) -0.026(3) N1 0.077(4) 0.063(4) 0.068(4) -0.030(3) 0.012(4) -0.041(3) N2 0.082(5) 0.090(5) 0.063(5) -0.028(4) 0.015(4) -0.048(4) N3 0.066(4) 0.058(3) 0.053(4) -0.028(3) 0.018(3) -0.035(3) N4 0.066(4) 0.077(4) 0.069(4) -0.040(3) 0.020(3) -0.043(3) N5 0.076(4) 0.056(4) 0.062(4) -0.021(3) 0.014(3) -0.039(3) N6 0.076(4) 0.056(4) 0.068(4) -0.032(3) 0.031(3) -0.043(3) N7 0.056(4) 0.069(4) 0.074(5) -0.018(4) 0.010(3) -0.032(4) N8 0.048(3) 0.048(4) 0.066(4) -0.018(3) 0.005(3) -0.022(3) Li1 0.086(9) 0.068(8) 0.075(9) -0.030(7) 0.023(7) -0.043(7) Li2 0.084(9) 0.089(9) 0.052(8) -0.041(7) 0.022(7) -0.049(7) Li3 0.076(8) 0.061(7) 0.051(7) -0.025(6) 0.013(6) -0.041(6) Li4 0.069(8) 0.086(9) 0.085(10) -0.031(8) 0.020(7) -0.051(7) Li5 0.063(8) 0.066(7) 0.069(8) -0.020(6) 0.011(6) -0.040(6) Li6 0.041(6) 0.055(7) 0.074(8) -0.028(6) 0.009(6) -0.017(5) Li7 0.048(7) 0.068(7) 0.073(8) -0.037(6) 0.023(6) -0.032(6) Li8 0.064(8) 0.079(8) 0.075(9) -0.020(7) 0.007(7) -0.045(7) C1 0.074(6) 0.090(6) 0.050(5) -0.025(4) 0.004(4) -0.037(5) C2 0.084(6) 0.083(6) 0.056(5) -0.023(4) 0.000(4) -0.041(5) C3 0.111(8) 0.111(7) 0.069(6) -0.024(5) 0.002(6) -0.071(7) C4 0.105(10) 0.165(12) 0.102(9) -0.023(8) 0.013(7) -0.086(10) C5 0.066(7) 0.144(11) 0.142(11) -0.021(9) 0.002(7) -0.040(7) C6 0.084(7) 0.088(6) 0.093(7) -0.015(5) -0.007(6) -0.020(6) C7 0.120(9) 0.111(8) 0.060(6) -0.024(6) -0.003(6) -0.032(7) C8 0.31(2) 0.224(16) 0.111(11) -0.082(11) 0.124(13) -0.173(16) C9 0.171(15) 0.27(2) 0.194(17) -0.122(16) -0.059(13) -0.039(14) C10 0.210(14) 0.150(12) 0.095(9) -0.064(8) 0.017(9) -0.086(10) C11 0.187(13) 0.102(8) 0.114(10) -0.027(7) 0.047(9) -0.051(8) C15 0.079(6) 0.077(5) 0.060(6) -0.034(5) 0.016(5) -0.041(5) C16 0.087(6) 0.091(6) 0.054(5) -0.026(4) 0.018(4) -0.058(5) C17 0.127(8) 0.144(9) 0.069(6) -0.047(6) 0.040(6) -0.096(7) C18 0.151(10) 0.201(12) 0.096(8) -0.064(8) 0.056(8) -0.133(10) C19 0.150(10) 0.204(13) 0.115(10) -0.078(9) 0.068(8) -0.144(10) C20 0.138(9) 0.140(9) 0.104(9) -0.048(7) 0.038(7) -0.108(8) C21 0.122(8) 0.110(7) 0.060(6) -0.031(5) 0.029(5) -0.081(6) C22 0.091(6) 0.060(5) 0.053(5) -0.019(4) 0.005(4) -0.043(4) C23 0.096(7) 0.104(7) 0.080(6) -0.040(5) 0.024(5) -0.064(6) C24 0.116(8) 0.123(9) 0.085(7) -0.017(6) 0.000(6) -0.091(8) C25 0.158(11) 0.115(9) 0.092(8) -0.023(7) -0.018(7) -0.099(9) C26 0.146(10) 0.083(6) 0.096(8) -0.036(5) -0.014(7) -0.060(7) C27 0.097(6) 0.073(5) 0.068(6) -0.027(4) -0.006(5) -0.044(5) C28 0.079(5) 0.060(5) 0.044(4) -0.027(4) 0.018(4) -0.042(4) C29 0.105(7) 0.068(5) 0.052(5) -0.025(4) 0.002(5) -0.051(5) C30 0.116(9) 0.082(7) 0.070(6) -0.035(5) -0.004(6) -0.039(6) C31 0.140(10) 0.088(8) 0.099(9) -0.045(7) -0.033(8) -0.014(8) C32 0.235(18) 0.069(8) 0.114(12) -0.017(7) -0.085(13) -0.044(10) C33 0.245(17) 0.086(8) 0.069(7) 0.011(6) -0.061(10) -0.101(10) C34 0.146(9) 0.089(6) 0.060(6) -0.014(5) -0.015(6) -0.077(7) C35 0.071(6) 0.082(6) 0.079(6) -0.051(5) 0.025(5) -0.045(5) C36 0.119(8) 0.114(7) 0.100(8) -0.048(6) 0.024(6) -0.084(7) C37 0.162(12) 0.159(11) 0.128(11) -0.053(9) 0.029(9) -0.128(11) C38 0.128(10) 0.156(11) 0.137(11) -0.077(10) 0.030(9) -0.105(10) C39 0.090(7) 0.125(9) 0.131(10) -0.073(8) 0.000(6) -0.042(7) C40 0.071(6) 0.102(7) 0.091(7) -0.047(6) 0.001(5) -0.044(5) C41 0.072(5) 0.081(5) 0.041(4) -0.028(4) 0.017(4) -0.040(4) C42 0.070(6) 0.088(6) 0.082(6) -0.056(5) 0.007(5) -0.033(5) C43 0.071(6) 0.128(8) 0.128(9) -0.093(7) 0.036(6) -0.051(6) C44 0.072(8) 0.186(13) 0.156(12) -0.123(12) 0.028(7) -0.050(9) C45 0.084(9) 0.185(16) 0.202(19) -0.143(16) -0.014(10) -0.003(11) C46 0.148(12) 0.092(8) 0.125(11) -0.058(8) -0.042(9) 0.006(9) C47 0.116(8) 0.083(7) 0.093(7) -0.044(6) -0.004(6) -0.032(6) C48 0.063(5) 0.055(4) 0.051(4) -0.025(3) 0.022(3) -0.040(4) C49 0.065(5) 0.059(5) 0.099(7) -0.036(4) 0.021(4) -0.031(4) C50 0.074(6) 0.067(5) 0.138(9) -0.054(5) 0.030(6) -0.038(5) C51 0.073(6) 0.078(6) 0.120(8) -0.055(5) 0.029(5) -0.050(5) C52 0.063(5) 0.083(6) 0.082(6) -0.044(5) 0.023(4) -0.046(4) C53 0.057(5) 0.065(5) 0.067(5) -0.033(4) 0.017(4) -0.031(4) C54 0.060(5) 0.072(5) 0.061(5) -0.030(4) 0.019(4) -0.033(4) C55 0.083(6) 0.105(7) 0.071(6) -0.026(5) 0.022(5) -0.045(5) C56 0.127(8) 0.079(6) 0.070(6) -0.037(5) 0.001(5) -0.035(5) C57 0.074(6) 0.092(6) 0.079(6) -0.031(5) 0.004(5) -0.043(5) C58 0.059(5) 0.083(6) 0.079(6) -0.030(5) 0.011(4) -0.035(4) C59 0.093(8) 0.234(15) 0.082(9) 0.017(9) -0.018(7) -0.053(9) C60 0.082(7) 0.154(11) 0.217(15) -0.021(10) -0.033(8) -0.071(8) C61 0.080(8) 0.190(14) 0.29(2) -0.162(15) -0.053(10) 0.037(8) C62 0.053(4) 0.049(4) 0.055(5) -0.013(4) 0.011(4) -0.027(3) C63 0.048(4) 0.062(4) 0.061(5) -0.028(4) 0.014(4) -0.031(4) C64 0.073(5) 0.088(5) 0.060(5) -0.030(4) 0.014(4) -0.051(5) C65 0.084(6) 0.088(6) 0.084(7) -0.041(5) 0.013(5) -0.057(5) C66 0.076(6) 0.083(6) 0.094(7) -0.030(5) 0.018(5) -0.054(5) C67 0.075(5) 0.076(5) 0.069(6) -0.020(4) 0.024(4) -0.042(5) C68 0.066(5) 0.066(5) 0.064(5) -0.031(4) 0.026(4) -0.042(4) C69 0.186(13) 0.091(8) 0.138(11) -0.048(7) 0.050(9) -0.071(9) C70 0.223(18) 0.101(10) 0.213(18) -0.039(11) 0.050(15) 0.068(12) C72 0.094(8) 0.131(9) 0.133(10) -0.059(8) 0.022(7) -0.040(7) C73 0.080(7) 0.154(9) 0.112(8) -0.081(7) 0.038(6) -0.060(6) C74 0.136(10) 0.268(17) 0.158(12) -0.159(13) 0.060(9) -0.119(11) C75 0.173(13) 0.255(16) 0.144(12) -0.136(12) 0.061(10) -0.147(12) C76 0.100(7) 0.127(8) 0.144(10) -0.095(8) 0.033(7) -0.057(7) C77 0.135(9) 0.139(9) 0.103(9) 0.028(7) -0.053(8) -0.099(8) C78 0.180(13) 0.286(19) 0.120(12) -0.102(13) 0.023(10) -0.170(14) C79 0.103(7) 0.092(6) 0.064(6) -0.022(5) 0.005(5) -0.041(5) C80 0.095(6) 0.061(5) 0.070(6) -0.016(4) 0.003(5) -0.044(5) C82 0.236(19) 0.099(10) 0.24(2) -0.039(11) 0.059(16) -0.084(12) C83 0.206(17) 0.104(11) 0.27(2) -0.073(12) 0.066(16) -0.062(11) C84 0.102(9) 0.109(9) 0.157(12) -0.010(8) 0.002(8) -0.041(7) C85 0.057(5) 0.062(5) 0.070(6) -0.034(4) 0.024(4) -0.031(4) C86 0.069(5) 0.055(5) 0.083(6) -0.036(4) 0.019(4) -0.027(4) C87 0.087(6) 0.053(5) 0.092(7) -0.031(4) 0.032(5) -0.033(4) C88 0.079(6) 0.055(5) 0.100(8) -0.022(5) 0.026(5) -0.039(4) C89 0.091(6) 0.069(5) 0.108(8) -0.039(5) 0.018(5) -0.052(5) C90 0.086(6) 0.074(5) 0.082(6) -0.038(5) 0.015(5) -0.045(5) C91 0.121(8) 0.090(6) 0.113(9) -0.064(6) 0.067(7) -0.067(6) C92 0.084(7) 0.081(6) 0.143(10) -0.053(7) 0.039(6) -0.037(5) C93 0.204(13) 0.101(8) 0.137(10) -0.075(8) 0.077(10) -0.062(8) C94 0.149(11) 0.123(9) 0.229(16) -0.063(10) 0.119(11) -0.084(9) C95 0.174(11) 0.115(8) 0.060(6) -0.033(6) 0.037(7) -0.090(8) C96 0.133(11) 0.121(9) 0.156(13) -0.008(8) 0.002(9) -0.057(8) C97 0.30(2) 0.181(14) 0.107(11) -0.072(10) -0.039(12) -0.061(14) C98 0.238(16) 0.145(11) 0.124(11) -0.005(8) 0.020(10) -0.129(12) C99 0.062(5) 0.054(4) 0.063(5) -0.023(4) 0.019(4) -0.037(4) C100 0.061(5) 0.057(5) 0.065(5) -0.028(4) 0.015(4) -0.032(4) C101 0.073(6) 0.064(5) 0.097(7) -0.036(5) 0.023(5) -0.040(4) C102 0.090(6) 0.083(6) 0.087(7) -0.033(5) 0.030(5) -0.056(5) C103 0.098(7) 0.077(6) 0.074(6) -0.021(5) 0.015(5) -0.062(5) C104 0.109(8) 0.055(5) 0.083(6) -0.027(4) 0.013(5) -0.038(5) C105 0.087(6) 0.059(5) 0.072(6) -0.026(4) 0.026(4) -0.044(4) C106 0.076(6) 0.053(5) 0.058(5) -0.014(4) 0.008(4) -0.029(4) C107 0.132(8) 0.090(7) 0.078(6) -0.014(5) -0.008(6) -0.073(6) C108 0.161(11) 0.068(7) 0.130(10) -0.017(6) 0.004(9) -0.072(7) C109 0.152(11) 0.062(6) 0.131(10) -0.017(6) 0.001(9) -0.054(8) C110 0.109(8) 0.058(6) 0.155(11) -0.012(6) -0.021(7) -0.018(6) C111 0.094(7) 0.069(6) 0.123(8) -0.027(6) 0.008(6) -0.040(5) C112 0.047(4) 0.066(5) 0.071(6) -0.024(5) 0.021(4) -0.029(4) C113 0.062(5) 0.059(4) 0.066(6) -0.031(4) 0.017(4) -0.027(4) C114 0.123(8) 0.095(6) 0.064(6) -0.040(5) 0.027(5) -0.065(6) C115 0.182(12) 0.123(9) 0.088(9) -0.047(7) 0.038(8) -0.090(9) C116 0.143(11) 0.134(10) 0.089(9) -0.062(8) 0.000(8) -0.045(8) C117 0.080(7) 0.115(8) 0.124(10) -0.072(8) 0.012(6) -0.042(6) C118 0.066(5) 0.083(6) 0.097(7) -0.052(5) 0.011(5) -0.032(5) C119 0.044(4) 0.054(4) 0.071(5) -0.017(4) 0.001(4) -0.023(3) C120 0.063(5) 0.061(5) 0.084(6) -0.026(4) 0.006(4) -0.025(4) C121 0.077(6) 0.062(6) 0.112(8) -0.043(5) 0.016(5) -0.029(5) C122 0.073(6) 0.065(5) 0.120(9) -0.023(6) 0.004(6) -0.035(5) C123 0.095(7) 0.077(6) 0.088(7) -0.008(5) 0.006(5) -0.048(5) C124 0.084(6) 0.069(5) 0.077(6) -0.024(5) 0.016(5) -0.041(5) C125 0.042(4) 0.052(4) 0.064(5) -0.029(4) 0.015(4) -0.021(4) C126 0.048(4) 0.055(4) 0.081(6) -0.038(4) 0.008(4) -0.023(4) C127 0.061(5) 0.068(5) 0.069(6) -0.022(4) -0.001(4) -0.026(4) C128 0.084(7) 0.101(7) 0.093(7) -0.042(6) -0.007(6) -0.030(6) C129 0.077(7) 0.082(6) 0.129(10) -0.041(7) -0.033(7) -0.029(5) C130 0.070(6) 0.069(6) 0.132(10) -0.030(6) -0.008(6) -0.039(5) C131 0.060(5) 0.058(5) 0.100(7) -0.020(4) 0.005(4) -0.036(4) C132 0.046(4) 0.068(5) 0.068(6) -0.019(4) 0.008(4) -0.021(4) C133 0.048(4) 0.062(5) 0.087(6) -0.025(4) 0.012(4) -0.024(4) C134 0.067(5) 0.068(5) 0.100(7) -0.024(5) 0.009(5) -0.037(4) C135 0.099(7) 0.100(7) 0.109(9) -0.005(6) -0.001(7) -0.062(6) C136 0.108(8) 0.117(8) 0.093(8) 0.006(6) -0.026(6) -0.056(7) C137 0.082(6) 0.104(7) 0.083(7) -0.017(6) -0.008(5) -0.054(5) C138 0.087(7) 0.114(8) 0.113(8) -0.048(7) 0.018(6) -0.065(6) C139 0.190(13) 0.101(8) 0.214(16) -0.002(9) -0.061(11) -0.095(9) C140 0.182(13) 0.173(12) 0.171(14) -0.040(10) -0.052(11) -0.107(11) C141 0.247(19) 0.27(2) 0.35(3) -0.25(2) 0.177(19) -0.198(17) C142 0.046(5) 0.089(6) 0.088(6) -0.022(5) 0.010(4) -0.031(4) C143 0.091(7) 0.104(7) 0.113(8) -0.048(6) 0.037(6) -0.051(6) C144 0.079(6) 0.118(8) 0.116(9) -0.048(7) 0.027(6) -0.041(6) C145 0.073(6) 0.114(8) 0.120(9) -0.042(7) 0.008(6) -0.008(6) C146 0.043(5) 0.059(4) 0.067(5) -0.028(4) 0.010(4) -0.023(4) C147 0.051(4) 0.071(5) 0.066(5) -0.024(4) 0.013(4) -0.036(4) C148 0.054(5) 0.088(6) 0.069(6) -0.028(5) 0.017(4) -0.035(4) C149 0.075(6) 0.123(8) 0.088(7) -0.035(6) 0.035(5) -0.063(6) C150 0.093(7) 0.097(7) 0.087(7) -0.017(6) 0.024(6) -0.057(6) C151 0.080(6) 0.076(6) 0.097(7) -0.017(5) 0.008(5) -0.041(5) C152 0.057(5) 0.072(6) 0.085(6) -0.027(5) 0.017(4) -0.035(4) C153 0.103(7) 0.101(7) 0.128(9) -0.047(6) 0.020(6) -0.071(6) C154 0.170(16) 0.185(15) 0.23(2) -0.055(15) -0.078(15) -0.100(13) C155 0.133(12) 0.25(2) 0.121(13) -0.077(14) -0.031(10) -0.052(13) C156 0.092(8) 0.155(10) 0.083(8) -0.003(8) -0.002(6) -0.038(8) C157 0.065(7) 0.062(6) 0.213(14) -0.012(7) -0.024(7) -0.015(5) C158 0.077(9) 0.105(10) 0.28(2) -0.012(11) -0.019(10) -0.011(7) C159 0.068(8) 0.138(11) 0.31(2) -0.067(12) -0.015(10) -0.046(8) C160 0.067(6) 0.097(7) 0.169(11) -0.054(7) 0.001(6) -0.043(6) C161 0.154(10) 0.075(7) 0.105(8) -0.046(6) 0.023(7) -0.037(6) C162 0.131(10) 0.106(9) 0.182(14) -0.076(10) 0.080(10) -0.048(8) C163 0.167(12) 0.123(10) 0.105(9) -0.059(8) 0.056(8) -0.041(9) C164 0.095(7) 0.119(8) 0.080(7) -0.049(6) 0.032(5) -0.044(6) C165 0.170(11) 0.153(10) 0.071(7) -0.026(7) 0.023(7) -0.115(9) C166 0.28(2) 0.226(18) 0.127(15) 0.003(12) -0.012(14) -0.172(18) C167 0.226(19) 0.204(16) 0.124(13) -0.016(12) -0.067(13) -0.103(15) C168 0.122(9) 0.123(8) 0.120(10) -0.049(8) 0.011(7) -0.073(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 Zn1 C11 2.022(12) . ? Zn1 C7 2.032(10) . ? Zn1 N2 2.155(7) . ? Zn2 C54 2.023(8) . ? Zn2 C58 2.026(8) . ? Zn2 N3 2.167(5) . ? Zn3 C91 2.004(10) . ? Zn3 C95 2.027(12) . ? Zn3 N6 2.140(6) . ? Zn4 C142 2.003(8) . ? Zn4 C138 2.014(9) . ? Zn4 N7 2.149(6) . ? O1 C28 1.293(7) . ? O1 Li3 1.925(12) . ? O1 Li2 1.986(13) . ? O1 Li1 2.326(15) . ? O2 C15 1.284(9) . ? O2 Li1 1.883(13) . ? O2 Li2 1.942(15) . ? O3 C62 1.275(8) . ? O3 Li4 1.872(13) . ? O3 Li3 1.984(12) . ? O4 C41 1.284(8) . ? O4 Li2 1.914(12) . ? O4 Li3 1.992(12) . ? O4 Li4 2.261(14) . ? O5 C73 1.405(10) . ? O5 C76 1.414(10) . ? O5 Li2 1.986(13) . ? O6 C77 1.412(10) . ? O6 C80 1.434(8) . ? O6 Li3 1.958(13) . ? O7 C84 1.412(12) . ? O7 C81A 1.483(14) . ? O7 C81B 1.493(14) . ? O7 Li4 1.955(16) . ? O8 C69 1.429(11) . ? O8 C72 1.448(11) . ? O8 Li1 1.883(14) . ? O9 C146 1.273(8) . ? O9 Li8 1.883(13) . ? O9 Li7 1.970(13) . ? O10 C112 1.307(8) . ? O10 Li7 1.920(12) . ? O10 Li6 1.968(12) . ? O10 Li5 2.302(13) . ? O11 C125 1.304(7) . ? O11 Li6 1.930(11) . ? O11 Li7 1.991(12) . ? O11 Li8 2.251(14) . ? O12 C99 1.274(8) . ? O12 Li5 1.908(12) . ? O12 Li6 1.970(12) . ? O13 C165 1.410(10) . ? O13 C168 1.448(11) . ? O13 Li8 1.942(15) . ? O14 C161 1.429(10) . ? O14 C164 1.437(10) . ? O14 Li7 1.982(12) . ? O15 C156 1.427(11) . ? O15 C153 1.456(9) . ? O15 Li5 1.916(13) . ? O16 C160 1.415(9) . ? O16 C157 1.418(10) . ? O16 Li6 1.955(12) . ? N1 C28 1.296(9) . ? N1 C22 1.428(9) . ? N1 Li1 2.029(14) . ? N2 C15 1.315(10) . ? N2 C1 1.433(10) . ? N3 C62 1.325(8) . ? N3 C48 1.416(8) . ? N4 C41 1.301(9) . ? N4 C35 1.418(9) . ? N4 Li4 2.044(14) . ? N5 C112 1.304(9) . ? N5 C106 1.414(9) . ? N5 Li5 2.011(14) . ? N6 C99 1.307(8) . ? N6 C85 1.431(8) . ? N7 C146 1.312(9) . ? N7 C132 1.427(9) . ? N8 C125 1.283(8) . ? N8 C119 1.415(8) . ? N8 Li8 2.062(12) . ? Li1 C28 2.540(16) . ? Li1 Li2 2.840(19) . ? Li2 Li3 2.719(16) . ? Li3 Li4 2.841(16) . ? Li4 C41 2.488(15) . ? Li5 C112 2.529(15) . ? Li5 C86 2.734(14) . ? Li5 Li6 2.854(15) . ? Li6 Li7 2.696(15) . ? Li7 Li8 2.858(19) . ? Li8 C125 2.509(14) . ? C1 C6 1.379(12) . ? C1 C2 1.402(11) . ? C2 C3 1.373(11) . ? C3 C4 1.384(15) . ? C4 C5 1.345(15) . ? C5 C6 1.402(14) . ? C7 C9 1.425(17) . ? C7 C10 1.504(14) . ? C7 C8 1.544(15) . ? C11 C14A 1.49(2) . ? C11 C14B 1.50(2) . ? C11 C13B 1.516(17) . ? C11 C13A 1.533(17) . ? C11 C12A 1.57(2) . ? C11 C12B 1.58(2) . ? C15 C16 1.512(11) . ? C16 C17 1.371(11) . ? C16 C21 1.387(11) . ? C17 C18 1.417(12) . ? C18 C19 1.346(14) . ? C19 C20 1.375(13) . ? C20 C21 1.406(12) . ? C22 C27 1.376(11) . ? C22 C23 1.387(11) . ? C23 C24 1.384(12) . ? C24 C25 1.343(15) . ? C25 C26 1.388(15) . ? C26 C27 1.380(11) . ? C28 C29 1.490(11) . ? C29 C30 1.374(12) . ? C29 C34 1.408(11) . ? C30 C31 1.385(14) . ? C31 C32 1.409(19) . ? C32 C33 1.33(2) . ? C33 C34 1.418(15) . ? C35 C40 1.372(12) . ? C35 C36 1.411(11) . ? C36 C37 1.378(14) . ? C37 C38 1.362(16) . ? C38 C39 1.362(15) . ? C39 C40 1.395(12) . ? C41 C42 1.516(11) . ? C42 C43 1.372(12) . ? C42 C47 1.410(12) . ? C43 C44 1.405(15) . ? C44 C45 1.36(2) . ? C45 C46 1.37(2) . ? C46 C47 1.391(16) . ? C48 C49 1.376(9) . ? C48 C53 1.380(9) . ? C49 C50 1.377(10) . ? C50 C51 1.374(11) . ? C51 C52 1.352(10) . ? C52 C53 1.405(9) . ? C54 C57 1.517(10) . ? C54 C55 1.532(10) . ? C54 C56 1.533(10) . ? C58 C59 1.469(13) . ? C58 C61 1.497(13) . ? C58 C60 1.527(12) . ? C62 C63 1.511(9) . ? C63 C64 1.383(9) . ? C63 C68 1.391(10) . ? C64 C65 1.395(10) . ? C65 C66 1.386(11) . ? C66 C67 1.372(11) . ? C67 C68 1.392(9) . ? C69 C70 1.53(2) . ? C70 C71A 1.48(2) . ? C70 C71B 1.48(2) . ? C71A C72 1.46(2) . ? C71B C72 1.46(2) . ? C73 C74 1.479(13) . ? C74 C75 1.498(15) . ? C75 C76 1.439(14) . ? C77 C78 1.369(15) . ? C78 C79 1.504(13) . ? C79 C80 1.501(11) . ? C81A C82 1.454(18) . ? C81B C82 1.454(18) . ? C82 C83 1.480(19) . ? C83 C84 1.446(16) . ? C85 C86 1.378(10) . ? C85 C90 1.388(10) . ? C86 C87 1.395(10) . ? C87 C88 1.364(12) . ? C88 C89 1.351(12) . ? C89 C90 1.377(10) . ? C91 C92 1.535(14) . ? C91 C94 1.543(12) . ? C91 C93 1.575(13) . ? C95 C96 1.499(15) . ? C95 C97 1.512(15) . ? C95 C98 1.543(14) . ? C99 C100 1.513(9) . ? C100 C101 1.362(10) . ? C100 C105 1.375(10) . ? C101 C102 1.395(10) . ? C102 C103 1.362(11) . ? C103 C104 1.353(11) . ? C104 C105 1.398(10) . ? C106 C111 1.366(12) . ? C106 C107 1.401(11) . ? C107 C108 1.389(13) . ? C108 C109 1.340(14) . ? C109 C110 1.360(14) . ? C110 C111 1.411(13) . ? C112 C113 1.501(11) . ? C113 C114 1.363(11) . ? C113 C118 1.394(10) . ? C114 C115 1.355(13) . ? C115 C116 1.359(15) . ? C116 C117 1.362(15) . ? C117 C118 1.358(13) . ? C119 C120 1.389(10) . ? C119 C124 1.404(10) . ? C120 C121 1.403(11) . ? C121 C122 1.356(12) . ? C122 C123 1.401(13) . ? C123 C124 1.398(11) . ? C125 C126 1.502(10) . ? C126 C131 1.374(10) . ? C126 C127 1.387(10) . ? C127 C128 1.369(11) . ? C128 C129 1.378(13) . ? C129 C130 1.346(13) . ? C130 C131 1.418(12) . ? C132 C137 1.379(11) . ? C132 C133 1.396(10) . ? C133 C134 1.362(11) . ? C134 C135 1.366(12) . ? C135 C136 1.403(13) . ? C136 C137 1.386(12) . ? C138 C141 1.465(15) . ? C138 C139 1.495(15) . ? C138 C140 1.552(15) . ? C142 C143 1.502(11) . ? C142 C145 1.516(13) . ? C142 C144 1.550(12) . ? C146 C147 1.513(10) . ? C147 C152 1.380(10) . ? C147 C148 1.394(10) . ? C148 C149 1.381(11) . ? C149 C150 1.369(12) . ? C150 C151 1.374(12) . ? C151 C152 1.402(11) . ? C153 C154 1.421(16) . ? C154 C155 1.50(2) . ? C155 C156 1.490(18) . ? C157 C158 1.358(14) . ? C158 C159 1.498(15) . ? C159 C160 1.422(14) . ? C161 C162 1.415(13) . ? C162 C163 1.445(15) . ? C163 C164 1.483(13) . ? C165 C166 1.388(18) . ? C166 C167 1.47(2) . ? C167 C168 1.501(17) . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C206 C207 1.419(15) . ? C211 C212 1.3900 . ? C211 C216 1.3900 . ? C212 C213 1.3900 . ? C213 C214 1.3900 . ? C214 C215 1.3900 . ? C215 C216 1.3900 . ? C216 C217 1.407(16) . ? C221 C222 1.3900 . ? C221 C226 1.3900 . ? C222 C223 1.3900 . ? C223 C224 1.3900 . ? C224 C225 1.3900 . ? C225 C226 1.3900 . ? C226 C227 1.427(19) . ? C231 C232 1.3900 . ? C231 C236 1.3900 . ? C232 C233 1.3900 . ? C233 C234 1.3900 . ? C234 C235 1.3900 . ? C235 C236 1.3900 . ? C236 C237 1.410(19) . ? C241 C242 1.3900 . ? C241 C246 1.3900 . ? C242 C243 1.3900 . ? C243 C244 1.3900 . ? C244 C245 1.3900 . ? C245 C246 1.3900 . ? C246 C247 1.425(19) . ? C251 C252 1.3900 . ? C251 C256 1.3900 . ? C252 C253 1.3900 . ? C253 C254 1.3900 . ? C254 C255 1.3900 . ? C255 C256 1.3900 . ? C256 C257 1.451(19) . ? C261 C262 1.3900 . ? C261 C266 1.3900 . ? C262 C263 1.3900 . ? C263 C264 1.3900 . ? C264 C265 1.3900 . ? C265 C266 1.3900 . ? C266 C267 1.445(19) . ? C401 C405 1.43(3) . ? C401 C402 1.54(3) . ? C402 C403 1.50(3) . ? C403 C404 1.46(3) . ? C404 C405 1.45(3) . ? C301 C302 1.415(18) . ? C302 C303 1.43(2) . ? C302 C304 1.46(2) 2_775 ? C303 C304 1.24(2) . ? C304 C302 1.46(2) 2_775 ? 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 C7 142.0(5) . . ? C11 Zn1 N2 109.5(4) . . ? C7 Zn1 N2 108.3(4) . . ? C54 Zn2 C58 139.7(3) . . ? C54 Zn2 N3 109.7(3) . . ? C58 Zn2 N3 110.5(3) . . ? C91 Zn3 C95 140.1(4) . . ? C91 Zn3 N6 110.3(4) . . ? C95 Zn3 N6 109.3(4) . . ? C142 Zn4 C138 141.2(4) . . ? C142 Zn4 N7 106.9(3) . . ? C138 Zn4 N7 111.2(3) . . ? C28 O1 Li3 140.1(6) . . ? C28 O1 Li2 127.7(5) . . ? Li3 O1 Li2 88.1(5) . . ? C28 O1 Li1 84.0(5) . . ? Li3 O1 Li1 122.6(5) . . ? Li2 O1 Li1 82.0(5) . . ? C15 O2 Li1 135.6(7) . . ? C15 O2 Li2 126.3(6) . . ? Li1 O2 Li2 95.9(6) . . ? C62 O3 Li4 140.7(6) . . ? C62 O3 Li3 122.0(5) . . ? Li4 O3 Li3 94.9(6) . . ? C41 O4 Li2 135.8(6) . . ? C41 O4 Li3 129.1(6) . . ? Li2 O4 Li3 88.2(5) . . ? C41 O4 Li4 84.3(5) . . ? Li2 O4 Li4 128.0(6) . . ? Li3 O4 Li4 83.6(5) . . ? C73 O5 C76 108.0(6) . . ? C73 O5 Li2 128.2(6) . . ? C76 O5 Li2 119.0(6) . . ? C77 O6 C80 108.1(6) . . ? C77 O6 Li3 121.4(6) . . ? C80 O6 Li3 126.9(6) . . ? C84 O7 C81A 105.0(10) . . ? C84 O7 C81B 104.7(9) . . ? C81A O7 C81B 31.6(12) . . ? C84 O7 Li4 125.0(7) . . ? C81A O7 Li4 129.5(10) . . ? C81B O7 Li4 117.2(8) . . ? C69 O8 C72 110.3(8) . . ? C69 O8 Li1 122.2(7) . . ? C72 O8 Li1 126.4(7) . . ? C146 O9 Li8 139.0(6) . . ? C146 O9 Li7 122.7(6) . . ? Li8 O9 Li7 95.8(5) . . ? C112 O10 Li7 141.0(6) . . ? C112 O10 Li6 126.9(5) . . ? Li7 O10 Li6 87.8(5) . . ? C112 O10 Li5 84.2(5) . . ? Li7 O10 Li5 121.1(5) . . ? Li6 O10 Li5 83.5(5) . . ? C125 O11 Li6 139.1(5) . . ? C125 O11 Li7 128.7(5) . . ? Li6 O11 Li7 86.8(5) . . ? C125 O11 Li8 85.4(5) . . ? Li6 O11 Li8 122.1(5) . . ? Li7 O11 Li8 84.5(5) . . ? C99 O12 Li5 136.6(5) . . ? C99 O12 Li6 126.1(5) . . ? Li5 O12 Li6 94.8(5) . . ? C165 O13 C168 107.4(8) . . ? C165 O13 Li8 120.7(7) . . ? C168 O13 Li8 127.3(7) . . ? C161 O14 C164 108.2(7) . . ? C161 O14 Li7 120.0(7) . . ? C164 O14 Li7 129.6(6) . . ? C156 O15 C153 109.6(8) . . ? C156 O15 Li5 123.3(7) . . ? C153 O15 Li5 126.4(7) . . ? C160 O16 C157 107.6(7) . . ? C160 O16 Li6 130.7(6) . . ? C157 O16 Li6 119.8(6) . . ? C28 N1 C22 123.7(6) . . ? C28 N1 Li1 97.1(6) . . ? C22 N1 Li1 137.7(7) . . ? C15 N2 C1 119.0(7) . . ? C15 N2 Zn1 125.5(5) . . ? C1 N2 Zn1 115.0(5) . . ? C62 N3 C48 120.7(5) . . ? C62 N3 Zn2 123.8(4) . . ? C48 N3 Zn2 114.8(4) . . ? C41 N4 C35 121.3(6) . . ? C41 N4 Li4 93.4(6) . . ? C35 N4 Li4 142.4(6) . . ? C112 N5 C106 122.5(7) . . ? C112 N5 Li5 97.1(6) . . ? C106 N5 Li5 139.0(6) . . ? C99 N6 C85 119.3(6) . . ? C99 N6 Zn3 123.2(4) . . ? C85 N6 Zn3 116.3(4) . . ? C146 N7 C132 121.5(6) . . ? C146 N7 Zn4 123.8(5) . . ? C132 N7 Zn4 114.3(5) . . ? C125 N8 C119 123.8(6) . . ? C125 N8 Li8 94.3(5) . . ? C119 N8 Li8 138.4(6) . . ? O2 Li1 O8 114.6(7) . . ? O2 Li1 N1 126.0(7) . . ? O8 Li1 N1 119.0(7) . . ? O2 Li1 O1 86.6(6) . . ? O8 Li1 O1 121.2(7) . . ? N1 Li1 O1 60.8(4) . . ? O2 Li1 C28 107.0(6) . . ? O8 Li1 C28 126.6(7) . . ? N1 Li1 C28 30.4(3) . . ? O1 Li1 C28 30.4(3) . . ? O2 Li1 Li2 42.9(4) . . ? O8 Li1 Li2 132.2(6) . . ? N1 Li1 Li2 92.9(6) . . ? O1 Li1 Li2 43.8(4) . . ? C28 Li1 Li2 66.5(5) . . ? O4 Li2 O2 123.3(7) . . ? O4 Li2 O5 121.9(7) . . ? O2 Li2 O5 105.5(6) . . ? O4 Li2 O1 92.0(5) . . ? O2 Li2 O1 95.3(6) . . ? O5 Li2 O1 114.4(6) . . ? O4 Li2 Li3 47.1(4) . . ? O2 Li2 Li3 114.7(6) . . ? O5 Li2 Li3 135.1(7) . . ? O1 Li2 Li3 45.0(3) . . ? O4 Li2 Li1 120.6(6) . . ? O2 Li2 Li1 41.3(4) . . ? O5 Li2 Li1 116.7(6) . . ? O1 Li2 Li1 54.2(4) . . ? Li3 Li2 Li1 84.3(5) . . ? O1 Li3 O6 116.6(6) . . ? O1 Li3 O3 130.1(7) . . ? O6 Li3 O3 103.8(5) . . ? O1 Li3 O4 91.5(5) . . ? O6 Li3 O4 119.4(6) . . ? O3 Li3 O4 93.3(5) . . ? O1 Li3 Li2 46.9(4) . . ? O6 Li3 Li2 134.9(6) . . ? O3 Li3 Li2 117.3(6) . . ? O4 Li3 Li2 44.7(4) . . ? O1 Li3 Li4 123.2(6) . . ? O6 Li3 Li4 119.2(6) . . ? O3 Li3 Li4 41.0(4) . . ? O4 Li3 Li4 52.3(4) . . ? Li2 Li3 Li4 85.0(5) . . ? O3 Li4 O7 115.9(7) . . ? O3 Li4 N4 129.2(8) . . ? O7 Li4 N4 114.6(6) . . ? O3 Li4 O4 88.2(5) . . ? O7 Li4 O4 129.8(8) . . ? N4 Li4 O4 62.2(4) . . ? O3 Li4 C41 108.7(6) . . ? O7 Li4 C41 130.4(7) . . ? N4 Li4 C41 31.5(3) . . ? O4 Li4 C41 30.9(3) . . ? O3 Li4 Li3 44.1(4) . . ? O7 Li4 Li3 140.0(7) . . ? N4 Li4 Li3 95.8(6) . . ? O4 Li4 Li3 44.2(3) . . ? C41 Li4 Li3 67.5(4) . . ? O12 Li5 O15 120.2(7) . . ? O12 Li5 N5 125.0(6) . . ? O15 Li5 N5 114.8(6) . . ? O12 Li5 O10 86.6(4) . . ? O15 Li5 O10 121.8(6) . . ? N5 Li5 O10 61.7(4) . . ? O12 Li5 C112 106.8(5) . . ? O15 Li5 C112 124.3(6) . . ? N5 Li5 C112 30.8(3) . . ? O10 Li5 C112 30.9(2) . . ? O12 Li5 C86 79.1(5) . . ? O15 Li5 C86 99.9(5) . . ? N5 Li5 C86 94.6(5) . . ? O10 Li5 C86 137.4(6) . . ? C112 Li5 C86 117.7(5) . . ? O12 Li5 Li6 43.5(4) . . ? O15 Li5 Li6 137.2(6) . . ? N5 Li5 Li6 92.4(5) . . ? O10 Li5 Li6 43.3(3) . . ? C112 Li5 Li6 66.0(4) . . ? C86 Li5 Li6 110.6(5) . . ? O11 Li6 O16 122.0(6) . . ? O11 Li6 O10 92.8(5) . . ? O16 Li6 O10 115.5(7) . . ? O11 Li6 O12 121.3(6) . . ? O16 Li6 O12 106.2(5) . . ? O10 Li6 O12 94.9(5) . . ? O11 Li6 Li7 47.5(4) . . ? O16 Li6 Li7 136.3(6) . . ? O10 Li6 Li7 45.4(4) . . ? O12 Li6 Li7 113.5(5) . . ? O11 Li6 Li5 119.1(5) . . ? O16 Li6 Li5 118.4(5) . . ? O10 Li6 Li5 53.3(4) . . ? O12 Li6 Li5 41.8(4) . . ? Li7 Li6 Li5 83.0(4) . . ? O10 Li7 O9 125.9(6) . . ? O10 Li7 O14 121.3(7) . . ? O9 Li7 O14 104.9(5) . . ? O10 Li7 O11 92.4(5) . . ? O9 Li7 O11 92.6(6) . . ? O14 Li7 O11 114.6(5) . . ? O10 Li7 Li6 46.9(4) . . ? O9 Li7 Li6 114.8(6) . . ? O14 Li7 Li6 134.7(6) . . ? O11 Li7 Li6 45.6(3) . . ? O10 Li7 Li8 119.0(6) . . ? O9 Li7 Li8 41.0(4) . . ? O14 Li7 Li8 118.6(6) . . ? O11 Li7 Li8 51.6(4) . . ? Li6 Li7 Li8 82.4(5) . . ? O9 Li8 O13 120.9(6) . . ? O9 Li8 N8 125.6(7) . . ? O13 Li8 N8 113.0(6) . . ? O9 Li8 O11 87.2(6) . . ? O13 Li8 O11 130.6(7) . . ? N8 Li8 O11 61.7(4) . . ? O9 Li8 C125 106.7(6) . . ? O13 Li8 C125 129.2(6) . . ? N8 Li8 C125 30.7(3) . . ? O11 Li8 C125 31.2(2) . . ? O9 Li8 Li7 43.3(4) . . ? O13 Li8 Li7 143.2(6) . . ? N8 Li8 Li7 94.6(5) . . ? O11 Li8 Li7 43.9(3) . . ? C125 Li8 Li7 67.2(4) . . ? C6 C1 C2 118.3(8) . . ? C6 C1 N2 118.4(8) . . ? C2 C1 N2 123.0(8) . . ? C3 C2 C1 120.5(9) . . ? C2 C3 C4 119.9(10) . . ? C5 C4 C3 120.6(10) . . ? C4 C5 C6 120.2(11) . . ? C1 C6 C5 120.4(10) . . ? C9 C7 C10 106.5(12) . . ? C9 C7 C8 112.0(13) . . ? C10 C7 C8 106.7(10) . . ? C9 C7 Zn1 107.4(9) . . ? C10 C7 Zn1 113.0(7) . . ? C8 C7 Zn1 111.2(8) . . ? C14A C11 C14B 33.4(12) . . ? C14A C11 C13B 81.6(15) . . ? C14B C11 C13B 111.5(12) . . ? C14A C11 C13A 110.5(12) . . ? C14B C11 C13A 135.0(16) . . ? C13B C11 C13A 30.6(10) . . ? C14A C11 C12A 108.9(11) . . ? C14B C11 C12A 78.9(14) . . ? C13B C11 C12A 127.2(18) . . ? C13A C11 C12A 106.2(12) . . ? C14A C11 C12B 133(2) . . ? C14B C11 C12B 107.3(11) . . ? C13B C11 C12B 107.0(12) . . ? C13A C11 C12B 79.9(14) . . ? C12A C11 C12B 29.8(11) . . ? C14A C11 Zn1 108.7(17) . . ? C14B C11 Zn1 107.3(13) . . ? C13B C11 Zn1 114.3(12) . . ? C13A C11 Zn1 111.9(10) . . ? C12A C11 Zn1 110.6(14) . . ? C12B C11 Zn1 109.2(13) . . ? O2 C15 N2 127.3(7) . . ? O2 C15 C16 117.4(7) . . ? N2 C15 C16 115.2(7) . . ? C17 C16 C21 120.1(7) . . ? C17 C16 C15 120.7(7) . . ? C21 C16 C15 119.1(7) . . ? C16 C17 C18 120.4(9) . . ? C19 C18 C17 119.2(10) . . ? C18 C19 C20 121.2(9) . . ? C19 C20 C21 120.4(9) . . ? C16 C21 C20 118.6(8) . . ? C27 C22 C23 119.3(7) . . ? C27 C22 N1 121.7(7) . . ? C23 C22 N1 118.5(7) . . ? C24 C23 C22 120.2(9) . . ? C25 C24 C23 121.0(10) . . ? C24 C25 C26 118.9(9) . . ? C27 C26 C25 121.5(10) . . ? C22 C27 C26 119.1(9) . . ? O1 C28 N1 117.9(7) . . ? O1 C28 C29 116.7(7) . . ? N1 C28 C29 125.4(6) . . ? O1 C28 Li1 65.6(5) . . ? N1 C28 Li1 52.4(5) . . ? C29 C28 Li1 177.3(6) . . ? C30 C29 C34 120.5(9) . . ? C30 C29 C28 119.1(8) . . ? C34 C29 C28 120.3(9) . . ? C29 C30 C31 120.0(11) . . ? C30 C31 C32 120.9(13) . . ? C33 C32 C31 118.2(13) . . ? C32 C33 C34 123.3(14) . . ? C29 C34 C33 117.0(11) . . ? C40 C35 C36 119.1(8) . . ? C40 C35 N4 122.6(7) . . ? C36 C35 N4 118.2(8) . . ? C37 C36 C35 119.7(11) . . ? C38 C37 C36 121.0(11) . . ? C39 C38 C37 119.4(11) . . ? C38 C39 C40 121.6(11) . . ? C35 C40 C39 119.2(10) . . ? O4 C41 N4 119.4(7) . . ? O4 C41 C42 116.6(6) . . ? N4 C41 C42 123.9(7) . . ? O4 C41 Li4 64.8(5) . . ? N4 C41 Li4 55.1(5) . . ? C42 C41 Li4 176.1(6) . . ? C43 C42 C47 120.1(8) . . ? C43 C42 C41 122.5(8) . . ? C47 C42 C41 117.3(8) . . ? C42 C43 C44 119.1(11) . . ? C45 C44 C43 120.5(13) . . ? C44 C45 C46 121.1(14) . . ? C45 C46 C47 119.6(14) . . ? C46 C47 C42 119.5(12) . . ? C49 C48 C53 117.9(6) . . ? C49 C48 N3 117.5(6) . . ? C53 C48 N3 124.4(6) . . ? C48 C49 C50 121.2(7) . . ? C51 C50 C49 120.4(7) . . ? C52 C51 C50 119.8(7) . . ? C51 C52 C53 119.9(7) . . ? C48 C53 C52 120.8(6) . . ? C57 C54 C55 108.1(7) . . ? C57 C54 C56 108.2(6) . . ? C55 C54 C56 108.1(7) . . ? C57 C54 Zn2 113.1(5) . . ? C55 C54 Zn2 109.3(5) . . ? C56 C54 Zn2 109.9(5) . . ? C59 C58 C61 106.8(11) . . ? C59 C58 C60 106.8(10) . . ? C61 C58 C60 110.9(10) . . ? C59 C58 Zn2 113.5(6) . . ? C61 C58 Zn2 109.7(7) . . ? C60 C58 Zn2 109.1(6) . . ? O3 C62 N3 127.5(6) . . ? O3 C62 C63 117.2(6) . . ? N3 C62 C63 115.3(6) . . ? C64 C63 C68 118.9(6) . . ? C64 C63 C62 119.6(7) . . ? C68 C63 C62 121.5(6) . . ? C63 C64 C65 120.7(7) . . ? C66 C65 C64 119.5(7) . . ? C67 C66 C65 120.3(7) . . ? C66 C67 C68 120.0(8) . . ? C63 C68 C67 120.6(7) . . ? O8 C69 C70 101.2(11) . . ? C71A C70 C71B 38.2(19) . . ? C71A C70 C69 112.5(14) . . ? C71B C70 C69 104.1(16) . . ? C72 C71A C70 99.8(16) . . ? C72 C71B C70 99.5(16) . . ? O8 C72 C71A 109.9(15) . . ? O8 C72 C71B 106.0(14) . . ? C71A C72 C71B 38.8(19) . . ? O5 C73 C74 109.8(8) . . ? C73 C74 C75 102.9(9) . . ? C76 C75 C74 106.0(9) . . ? O5 C76 C75 108.0(8) . . ? C78 C77 O6 110.0(8) . . ? C77 C78 C79 109.9(9) . . ? C80 C79 C78 102.1(8) . . ? O6 C80 C79 107.3(6) . . ? C82 C81A O7 104.4(12) . . ? C82 C81B O7 103.9(12) . . ? C81A C82 C81B 32.4(13) . . ? C81A C82 C83 108.2(12) . . ? C81B C82 C83 97.1(15) . . ? C84 C83 C82 103.1(13) . . ? O7 C84 C83 106.3(11) . . ? C86 C85 C90 117.7(7) . . ? C86 C85 N6 123.5(7) . . ? C90 C85 N6 118.8(7) . . ? C85 C86 C87 121.7(8) . . ? C85 C86 Li5 91.3(5) . . ? C87 C86 Li5 105.1(5) . . ? C88 C87 C86 119.1(9) . . ? C89 C88 C87 119.6(8) . . ? C88 C89 C90 122.1(8) . . ? C89 C90 C85 119.8(8) . . ? C92 C91 C94 109.7(10) . . ? C92 C91 C93 108.7(8) . . ? C94 C91 C93 108.2(9) . . ? C92 C91 Zn3 113.5(6) . . ? C94 C91 Zn3 110.3(7) . . ? C93 C91 Zn3 106.4(8) . . ? C96 C95 C97 109.4(12) . . ? C96 C95 C98 107.0(10) . . ? C97 C95 C98 107.9(10) . . ? C96 C95 Zn3 114.5(7) . . ? C97 C95 Zn3 109.3(9) . . ? C98 C95 Zn3 108.6(9) . . ? O12 C99 N6 127.8(6) . . ? O12 C99 C100 117.6(6) . . ? N6 C99 C100 114.6(6) . . ? C101 C100 C105 119.3(6) . . ? C101 C100 C99 121.2(6) . . ? C105 C100 C99 119.5(6) . . ? C100 C101 C102 121.1(7) . . ? C103 C102 C101 119.5(8) . . ? C104 C103 C102 119.6(7) . . ? C103 C104 C105 121.5(8) . . ? C100 C105 C104 118.9(8) . . ? C111 C106 C107 115.9(8) . . ? C111 C106 N5 123.9(7) . . ? C107 C106 N5 119.9(8) . . ? C108 C107 C106 121.5(10) . . ? C109 C108 C107 120.7(10) . . ? C108 C109 C110 120.3(10) . . ? C109 C110 C111 119.1(11) . . ? C106 C111 C110 122.5(9) . . ? N5 C112 O10 116.9(7) . . ? N5 C112 C113 125.6(7) . . ? O10 C112 C113 117.5(6) . . ? N5 C112 Li5 52.1(5) . . ? O10 C112 Li5 64.9(5) . . ? C113 C112 Li5 177.1(6) . . ? C114 C113 C118 119.4(8) . . ? C114 C113 C112 122.1(7) . . ? C118 C113 C112 118.5(7) . . ? C115 C114 C113 119.7(9) . . ? C114 C115 C116 121.5(11) . . ? C115 C116 C117 119.2(10) . . ? C118 C117 C116 120.7(10) . . ? C117 C118 C113 119.5(9) . . ? C120 C119 C124 118.8(7) . . ? C120 C119 N8 121.6(7) . . ? C124 C119 N8 119.3(7) . . ? C119 C120 C121 119.3(8) . . ? C122 C121 C120 121.9(8) . . ? C121 C122 C123 120.0(8) . . ? C122 C123 C124 118.8(9) . . ? C123 C124 C119 121.2(8) . . ? N8 C125 O11 118.1(6) . . ? N8 C125 C126 125.9(6) . . ? O11 C125 C126 115.9(6) . . ? N8 C125 Li8 55.1(4) . . ? O11 C125 Li8 63.4(4) . . ? C126 C125 Li8 174.5(6) . . ? C131 C126 C127 119.9(7) . . ? C131 C126 C125 121.1(7) . . ? C127 C126 C125 118.9(7) . . ? C128 C127 C126 120.5(8) . . ? C127 C128 C129 119.8(10) . . ? C130 C129 C128 120.7(9) . . ? C129 C130 C131 120.4(9) . . ? C126 C131 C130 118.6(9) . . ? C137 C132 C133 117.2(7) . . ? C137 C132 N7 118.0(7) . . ? C133 C132 N7 124.3(7) . . ? C134 C133 C132 120.9(8) . . ? C133 C134 C135 122.1(8) . . ? C134 C135 C136 118.3(9) . . ? C137 C136 C135 119.2(9) . . ? C132 C137 C136 122.2(8) . . ? C141 C138 C139 108.7(12) . . ? C141 C138 C140 111.0(12) . . ? C139 C138 C140 106.3(9) . . ? C141 C138 Zn4 111.3(7) . . ? C139 C138 Zn4 111.5(8) . . ? C140 C138 Zn4 108.0(8) . . ? C143 C142 C145 107.3(8) . . ? C143 C142 C144 109.2(8) . . ? C145 C142 C144 107.8(7) . . ? C143 C142 Zn4 115.1(5) . . ? C145 C142 Zn4 108.1(6) . . ? C144 C142 Zn4 109.1(6) . . ? O9 C146 N7 127.7(7) . . ? O9 C146 C147 117.5(6) . . ? N7 C146 C147 114.9(6) . . ? C152 C147 C148 118.5(7) . . ? C152 C147 C146 120.0(7) . . ? C148 C147 C146 121.4(7) . . ? C149 C148 C147 120.6(8) . . ? C150 C149 C148 121.1(8) . . ? C149 C150 C151 118.9(9) . . ? C150 C151 C152 120.9(8) . . ? C147 C152 C151 119.9(8) . . ? C154 C153 O15 108.5(12) . . ? C153 C154 C155 105.8(13) . . ? C156 C155 C154 106.4(11) . . ? O15 C156 C155 104.2(11) . . ? C158 C157 O16 110.5(9) . . ? C157 C158 C159 107.4(10) . . ? C160 C159 C158 105.5(9) . . ? O16 C160 C159 108.8(9) . . ? C162 C161 O14 108.8(9) . . ? C161 C162 C163 107.0(10) . . ? C162 C163 C164 107.1(9) . . ? O14 C164 C163 106.1(9) . . ? C166 C165 O13 110.4(10) . . ? C165 C166 C167 107.8(13) . . ? C166 C167 C168 103.4(12) . . ? O13 C168 C167 105.2(9) . . ? C202 C201 C206 120.0 . . ? C203 C202 C201 120.0 . . ? C202 C203 C204 120.0 . . ? C205 C204 C203 120.0 . . ? C206 C205 C204 120.0 . . ? C205 C206 C201 120.0 . . ? C205 C206 C207 120.2(4) . . ? C201 C206 C207 119.8(4) . . ? C212 C211 C216 120.0 . . ? C213 C212 C211 120.0 . . ? C214 C213 C212 120.0 . . ? C213 C214 C215 120.0 . . ? C216 C215 C214 120.0 . . ? C215 C216 C211 120.0 . . ? C215 C216 C217 120.0(4) . . ? C211 C216 C217 120.0(4) . . ? C222 C221 C226 120.0 . . ? C223 C222 C221 120.0 . . ? C222 C223 C224 120.0 . . ? C223 C224 C225 120.0 . . ? C226 C225 C224 120.0 . . ? C225 C226 C221 120.0 . . ? C225 C226 C227 120.0(4) . . ? C221 C226 C227 120.0(4) . . ? C232 C231 C236 120.0 . . ? C233 C232 C231 120.0 . . ? C232 C233 C234 120.0 . . ? C235 C234 C233 120.0 . . ? C236 C235 C234 120.0 . . ? C235 C236 C231 120.0 . . ? C235 C236 C237 120.0(4) . . ? C231 C236 C237 120.0(4) . . ? C242 C241 C246 120.0 . . ? C243 C242 C241 120.0 . . ? C242 C243 C244 120.0 . . ? C245 C244 C243 120.0 . . ? C246 C245 C244 120.0 . . ? C245 C246 C241 120.0 . . ? C245 C246 C247 120.0(4) . . ? C241 C246 C247 120.0(4) . . ? C252 C251 C256 120.0 . . ? C253 C252 C251 120.0 . . ? C254 C253 C252 120.0 . . ? C253 C254 C255 120.0 . . ? C254 C255 C256 120.0 . . ? C255 C256 C251 120.0 . . ? C255 C256 C257 120.2(4) . . ? C251 C256 C257 119.8(4) . . ? C262 C261 C266 120.0 . . ? C263 C262 C261 120.0 . . ? C262 C263 C264 120.0 . . ? C265 C264 C263 120.0 . . ? C264 C265 C266 120.0 . . ? C265 C266 C261 120.0 . . ? C265 C266 C267 120.0(4) . . ? C261 C266 C267 119.9(4) . . ? C405 C401 C402 104.2(17) . . ? C403 C402 C401 108.4(17) . . ? C404 C403 C402 105.9(17) . . ? C405 C404 C403 108.3(18) . . ? C401 C405 C404 112.1(18) . . ? C301 C302 C303 123(2) . . ? C301 C302 C304 118(2) . 2_775 ? C303 C302 C304 118.8(17) . 2_775 ? C304 C303 C302 119.4(18) . . ? C303 C304 C302 121.8(18) . 2_775 ? _diffrn_measured_fraction_theta_max 0.916 _diffrn_reflns_theta_full 22.53 _diffrn_measured_fraction_theta_full 0.916 _refine_diff_density_max 0.606 _refine_diff_density_min -0.558 _refine_diff_density_rms 0.077