# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1519 data_rem200 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59 H81 Li5 N10' _chemical_formula_weight 965.04 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' _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 11.2049(16) _cell_length_b 16.726(3) _cell_length_c 17.152(3) _cell_angle_alpha 64.592(3) _cell_angle_beta 80.095(4) _cell_angle_gamma 85.225(4) _cell_volume 2860.1(8) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 7180 _cell_measurement_theta_min 2.10 _cell_measurement_theta_max 28.34 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.121 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 0.065 _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 160(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 17166 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_sigmaI/netI 0.0855 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9732 _reflns_number_gt 5443 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SAINT' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1372P)^2^+0.7073P] 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 SHELXL _refine_ls_extinction_coef 0.0048(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 9732 _refine_ls_number_parameters 683 _refine_ls_number_restraints 161 _refine_ls_R_factor_all 0.1501 _refine_ls_R_factor_gt 0.0851 _refine_ls_wR_factor_ref 0.2625 _refine_ls_wR_factor_gt 0.2192 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.069 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Li1 Li 0.3242(6) 0.3773(5) 0.1153(4) 0.0428(16) Uani 1 1 d . . . Li2 Li 0.1055(5) 0.3384(4) 0.1428(4) 0.0324(14) Uani 1 1 d . . . Li3 Li 0.0335(6) 0.3546(4) 0.2858(4) 0.0341(14) Uani 1 1 d . . . Li4 Li 0.0394(6) 0.1925(4) 0.3977(4) 0.0382(15) Uani 1 1 d . . . Li5 Li -0.0486(6) 0.4001(4) 0.4073(4) 0.0415(16) Uani 1 1 d . . . N1 N 0.5032(3) 0.4145(2) 0.0729(2) 0.0368(8) Uani 1 1 d . . . C1 C 0.5717(4) 0.3392(3) 0.1293(3) 0.0500(11) Uani 1 1 d . . . H1A H 0.5511 0.2851 0.1257 0.075 Uiso 1 1 calc R . . H1B H 0.5509 0.3321 0.1898 0.075 Uiso 1 1 calc R . . H1C H 0.6587 0.3501 0.1100 0.075 Uiso 1 1 calc R . . C2 C 0.5342(3) 0.4258(3) -0.0183(2) 0.0401(10) Uani 1 1 d . . . H2A H 0.5131 0.3716 -0.0224 0.048 Uiso 1 1 calc R . . H2B H 0.6225 0.4350 -0.0373 0.048 Uiso 1 1 calc R . . C3 C 0.5335(3) 0.4957(3) 0.0775(2) 0.0383(10) Uani 1 1 d . . . H3A H 0.6218 0.5059 0.0599 0.046 Uiso 1 1 calc R . . H3B H 0.5120 0.4892 0.1384 0.046 Uiso 1 1 calc R . . N2 N -0.0053(3) 0.4035(2) 0.03974(18) 0.0310(7) Uani 1 1 d . . . C4 C -0.0561(4) 0.3251(3) 0.0387(3) 0.0400(10) Uani 1 1 d . . . H4A H -0.1019 0.2900 0.0962 0.060 Uiso 1 1 calc R . . H4B H 0.0100 0.2890 0.0247 0.060 Uiso 1 1 calc R . . H4C H -0.1101 0.3445 -0.0055 0.060 Uiso 1 1 calc R . . C5 C -0.1070(3) 0.4595(2) 0.0553(2) 0.0314(9) Uani 1 1 d . . . H5A H -0.1523 0.4274 0.1147 0.038 Uiso 1 1 calc R . . H5B H -0.1631 0.4715 0.0128 0.038 Uiso 1 1 calc R . . C6 C 0.0635(3) 0.4548(2) -0.0469(2) 0.0328(9) Uani 1 1 d . . . H6A H 0.0114 0.4669 -0.0920 0.039 Uiso 1 1 calc R . . H6B H 0.1340 0.4192 -0.0578 0.039 Uiso 1 1 calc R . . N3 N 0.0967(3) 0.06519(19) 0.47022(19) 0.0338(7) Uani 1 1 d . . . C7 C 0.2239(4) 0.0824(3) 0.4663(3) 0.0452(10) Uani 1 1 d . . . H7A H 0.2611 0.1130 0.4051 0.068 Uiso 1 1 calc R . . H7B H 0.2666 0.0261 0.4942 0.068 Uiso 1 1 calc R . . H7C H 0.2292 0.1195 0.4968 0.068 Uiso 1 1 calc R . . C8 C 0.0880(4) 0.0050(3) 0.4285(2) 0.0402(10) Uani 1 1 d . . . H8A H 0.1363 -0.0493 0.4561 0.048 Uiso 1 1 calc R . . H8B H 0.1224 0.0343 0.3659 0.048 Uiso 1 1 calc R . . C9 C 0.0414(4) 0.0196(2) 0.5627(2) 0.0366(9) Uani 1 1 d . . . H9A H 0.0443 0.0588 0.5922 0.044 Uiso 1 1 calc R . . H9B H 0.0890 -0.0346 0.5921 0.044 Uiso 1 1 calc R . . N4 N -0.1051(3) 0.4625(2) 0.4900(2) 0.0376(8) Uani 1 1 d . . . C10 C -0.2364(4) 0.4486(3) 0.5079(3) 0.0500(11) Uani 1 1 d . . . H10A H -0.2694 0.4741 0.4528 0.075 Uiso 1 1 calc R . . H10B H -0.2746 0.4775 0.5452 0.075 Uiso 1 1 calc R . . H10C H -0.2529 0.3851 0.5378 0.075 Uiso 1 1 calc R . . C11 C -0.0532(4) 0.4249(3) 0.5713(2) 0.0399(10) Uani 1 1 d . . . H11A H -0.0679 0.3604 0.6013 0.048 Uiso 1 1 calc R . . H11B H -0.0935 0.4518 0.6105 0.048 Uiso 1 1 calc R . . C12 C -0.0812(4) 0.5586(3) 0.4466(2) 0.0388(10) Uani 1 1 d . . . H12A H -0.1219 0.5869 0.4845 0.047 Uiso 1 1 calc R . . H12B H -0.1147 0.5853 0.3910 0.047 Uiso 1 1 calc R . . N5 N 0.2583(3) 0.2888(2) 0.0907(2) 0.0385(8) Uani 1 1 d . . . H5N H 0.240(4) 0.305(3) 0.040(3) 0.046 Uiso 1 1 d . . . C13 C 0.2889(3) 0.2005(3) 0.1283(3) 0.0370(9) Uani 1 1 d . . . C14 C 0.2728(4) 0.1387(3) 0.0951(3) 0.0535(12) Uani 1 1 d . . . H14 H 0.2377 0.1581 0.0433 0.064 Uiso 1 1 calc R . . C15 C 0.3070(5) 0.0502(3) 0.1361(4) 0.0719(16) Uani 1 1 d . . . H15 H 0.2943 0.0107 0.1118 0.086 Uiso 1 1 calc R . . C16 C 0.3590(5) 0.0185(3) 0.2116(4) 0.0721(16) Uani 1 1 d . . . H16 H 0.3828 -0.0419 0.2389 0.086 Uiso 1 1 calc R . . C17 C 0.3750(4) 0.0761(3) 0.2455(3) 0.0563(13) Uani 1 1 d . . . H17 H 0.4103 0.0555 0.2974 0.068 Uiso 1 1 calc R . . C18 C 0.3410(4) 0.1641(3) 0.2060(3) 0.0459(11) Uani 1 1 d . . . H18 H 0.3532 0.2020 0.2323 0.055 Uiso 1 1 calc R . . N6 N 0.1799(3) 0.4232(2) 0.1817(2) 0.0343(8) Uani 1 1 d . . . H6N H 0.152(3) 0.476(3) 0.152(3) 0.041 Uiso 1 1 d . . . C19 C 0.2571(3) 0.4311(3) 0.2332(2) 0.0336(9) Uani 1 1 d . . . C20 C 0.3166(3) 0.3553(3) 0.2881(2) 0.0415(10) Uani 1 1 d . . . H20 H 0.3018 0.2992 0.2901 0.050 Uiso 1 1 calc R . . C21 C 0.3962(4) 0.3608(4) 0.3392(3) 0.0588(13) Uani 1 1 d . . . H21 H 0.4344 0.3085 0.3759 0.071 Uiso 1 1 calc R . . C22 C 0.4207(4) 0.4404(5) 0.3374(3) 0.0678(16) Uani 1 1 d . . . H22 H 0.4757 0.4438 0.3723 0.081 Uiso 1 1 calc R . . C23 C 0.3642(4) 0.5154(4) 0.2842(3) 0.0603(14) Uani 1 1 d . . . H23 H 0.3809 0.5710 0.2824 0.072 Uiso 1 1 calc R . . C24 C 0.2835(4) 0.5117(3) 0.2331(3) 0.0434(10) Uani 1 1 d . . . H24 H 0.2454 0.5646 0.1973 0.052 Uiso 1 1 calc R . . N7 N 0.0325(3) 0.2387(2) 0.26847(19) 0.0304(7) Uani 1 1 d . . . H7N H 0.097(4) 0.215(3) 0.254(2) 0.037 Uiso 1 1 d . . . C25 C -0.0625(3) 0.1940(2) 0.2625(2) 0.0323(9) Uani 1 1 d . . . C26 C -0.0455(4) 0.1315(3) 0.2272(2) 0.0431(10) Uani 1 1 d . . . H26 H 0.0343 0.1173 0.2071 0.052 Uiso 1 1 calc R . . C27 C -0.1433(5) 0.0900(3) 0.2212(3) 0.0597(13) Uani 1 1 d . . . H27 H -0.1293 0.0478 0.1972 0.072 Uiso 1 1 calc R . . C28 C -0.2588(5) 0.1085(3) 0.2488(4) 0.0682(15) Uani 1 1 d . . . H28 H -0.3248 0.0799 0.2435 0.082 Uiso 1 1 calc R . . C29 C -0.2796(4) 0.1692(3) 0.2847(3) 0.0573(13) Uani 1 1 d . . . H29 H -0.3600 0.1819 0.3050 0.069 Uiso 1 1 calc R . . C30 C -0.1821(4) 0.2115(3) 0.2910(3) 0.0411(10) Uani 1 1 d . . . H30 H -0.1974 0.2535 0.3153 0.049 Uiso 1 1 calc R . . N8 N 0.0667(3) 0.2972(2) 0.42270(19) 0.0329(7) Uani 1 1 d . . . H8N H 0.146(4) 0.306(3) 0.418(2) 0.039 Uiso 1 1 d . . . C31 C 0.0206(3) 0.2514(2) 0.5101(2) 0.0334(9) Uani 1 1 d . . . C32 C 0.0907(4) 0.2256(3) 0.5790(2) 0.0387(9) Uani 1 1 d . . . H32 H 0.1741 0.2405 0.5659 0.046 Uiso 1 1 calc R . . C33 C 0.0387(4) 0.1793(3) 0.6646(3) 0.0472(11) Uani 1 1 d . . . H33 H 0.0869 0.1632 0.7097 0.057 Uiso 1 1 calc R . . C34 C -0.0814(4) 0.1557(3) 0.6863(3) 0.0510(12) Uani 1 1 d . . . H34 H -0.1156 0.1232 0.7456 0.061 Uiso 1 1 calc R . . C35 C -0.1506(4) 0.1797(3) 0.6214(3) 0.0459(11) Uani 1 1 d . . . H35 H -0.2336 0.1638 0.6360 0.055 Uiso 1 1 calc R . . C36 C -0.1014(3) 0.2272(2) 0.5341(2) 0.0349(9) Uani 1 1 d . . . H36 H -0.1517 0.2434 0.4902 0.042 Uiso 1 1 calc R . . N9 N -0.1195(3) 0.4256(2) 0.3026(2) 0.0394(8) Uani 1 1 d . . . H9N H -0.183(4) 0.389(3) 0.317(3) 0.047 Uiso 1 1 d . . . C37 C -0.1569(3) 0.5113(3) 0.2563(2) 0.0333(9) Uani 1 1 d . . . C38 C -0.2727(4) 0.5342(3) 0.2307(3) 0.0456(11) Uani 1 1 d . . . H38 H -0.3287 0.4884 0.2459 0.055 Uiso 1 1 calc R . . C39 C -0.3074(5) 0.6202(4) 0.1846(3) 0.0585(13) Uani 1 1 d . . . H39 H -0.3859 0.6328 0.1680 0.070 Uiso 1 1 calc R . . C40 C -0.2303(6) 0.6874(4) 0.1627(3) 0.0695(16) Uani 1 1 d . . . H40 H -0.2544 0.7470 0.1308 0.083 Uiso 1 1 calc R . . C41 C -0.1153(6) 0.6682(3) 0.1874(3) 0.0622(14) Uani 1 1 d . . . H41 H -0.0611 0.7150 0.1727 0.075 Uiso 1 1 calc R . . C42 C -0.0797(4) 0.5821(3) 0.2327(2) 0.0431(10) Uani 1 1 d . . . H42 H -0.0007 0.5704 0.2485 0.052 Uiso 1 1 calc R . . N10 N -0.1074(13) -0.0194(7) 0.0516(7) 0.173(4) Uani 1 1 d . . . C43 C -0.2238(18) -0.0528(8) 0.0966(9) 0.238(8) Uani 1 1 d . . . H43A H -0.2854 -0.0072 0.0738 0.357 Uiso 1 1 calc R . . H43B H -0.2268 -0.0694 0.1590 0.357 Uiso 1 1 calc R . . H43C H -0.2395 -0.1050 0.0879 0.357 Uiso 1 1 calc R . . C44 C -0.0996(16) 0.0311(10) -0.0325(10) 0.245(8) Uani 1 1 d . . . H44A H -0.1628 0.0779 -0.0412 0.294 Uiso 1 1 calc R . . H44B H -0.1186 -0.0053 -0.0614 0.294 Uiso 1 1 calc R . . C45 C -0.0139(17) -0.0728(9) 0.0759(8) 0.198(6) Uani 1 1 d . . . H45A H -0.0203 -0.1249 0.0637 0.238 Uiso 1 1 calc R . . H45B H -0.0167 -0.0943 0.1397 0.238 Uiso 1 1 calc R . . C100 C 0.4662(5) 0.2730(5) 0.5908(4) 0.0957(19) Uani 1 1 d DU . . C101 C 0.3866(6) 0.2034(5) 0.6475(5) 0.124(3) Uani 1 1 d DU . . H101 H 0.3262 0.2093 0.6910 0.149 Uiso 1 1 calc R . . C102 C 0.4020(8) 0.1271(6) 0.6357(6) 0.145(4) Uani 1 1 d DU . . H102 H 0.3499 0.0793 0.6734 0.174 Uiso 1 1 calc R . . C103 C 0.4899(8) 0.1133(6) 0.5715(6) 0.143(3) Uani 1 1 d DU . . H103 H 0.4957 0.0593 0.5654 0.172 Uiso 1 1 calc R . . C104 C 0.5618(7) 0.1796(5) 0.5218(5) 0.116(2) Uani 1 1 d DU . . H104 H 0.6230 0.1730 0.4791 0.140 Uiso 1 1 calc R . . C105 C 0.5516(5) 0.2616(4) 0.5294(4) 0.0807(16) Uani 1 1 d DU . . H105 H 0.6047 0.3086 0.4914 0.097 Uiso 1 1 calc R . . C106 C 0.4552(6) 0.3547(5) 0.5982(5) 0.113(2) Uani 1 1 d DU . . H10D H 0.3902 0.3507 0.6459 0.170 Uiso 1 1 calc R . . H10E H 0.4360 0.4021 0.5434 0.170 Uiso 1 1 calc R . . H10F H 0.5317 0.3677 0.6105 0.170 Uiso 1 1 calc R . . C107 C 0.4366(10) -0.1705(6) 0.0890(11) 0.265(7) Uani 1 1 d DU . . C108 C 0.4075(10) -0.1667(5) 0.0096(9) 0.264(7) Uani 1 1 d DU . . H108 H 0.4613 -0.1394 -0.0436 0.317 Uiso 1 1 calc R . . C109 C 0.3055(10) -0.2013(5) 0.0108(7) 0.209(5) Uani 1 1 d DU . . H109 H 0.2848 -0.1997 -0.0413 0.251 Uiso 1 1 calc R . . C110 C 0.2299(8) -0.2394(5) 0.0883(5) 0.147(3) Uani 1 1 d DU . . H110 H 0.1561 -0.2635 0.0882 0.177 Uiso 1 1 calc R . . C111 C 0.2537(7) -0.2450(4) 0.1659(6) 0.125(3) Uani 1 1 d DU . . H111 H 0.1966 -0.2724 0.2172 0.150 Uiso 1 1 calc R . . C112 C 0.3637(9) -0.2102(5) 0.1716(10) 0.207(4) Uani 1 1 d DU . . H112 H 0.3846 -0.2134 0.2243 0.248 Uiso 1 1 calc R . . C113 C 0.5436(12) -0.1330(9) 0.0873(17) 0.494(17) Uani 1 1 d DU . . H11C H 0.5882 -0.1091 0.0278 0.741 Uiso 1 1 calc R . . H11D H 0.5932 -0.1783 0.1268 0.741 Uiso 1 1 calc R . . H11E H 0.5247 -0.0851 0.1062 0.741 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 Li1 0.030(3) 0.048(4) 0.045(4) -0.017(3) 0.005(3) -0.008(3) Li2 0.035(3) 0.031(3) 0.028(3) -0.009(3) -0.006(3) -0.001(3) Li3 0.046(4) 0.030(3) 0.026(3) -0.012(3) -0.006(3) 0.005(3) Li4 0.056(4) 0.026(3) 0.030(3) -0.009(3) -0.008(3) 0.001(3) Li5 0.056(4) 0.040(4) 0.033(4) -0.021(3) -0.002(3) 0.000(3) N1 0.0292(17) 0.043(2) 0.0325(17) -0.0122(15) -0.0016(13) 0.0007(15) C1 0.032(2) 0.055(3) 0.046(3) -0.007(2) -0.0023(18) 0.001(2) C2 0.031(2) 0.050(3) 0.040(2) -0.021(2) 0.0024(17) -0.0049(19) C3 0.030(2) 0.053(3) 0.031(2) -0.0179(19) -0.0002(16) -0.0046(19) N2 0.0331(17) 0.0325(17) 0.0235(16) -0.0088(13) -0.0039(13) 0.0027(14) C4 0.048(2) 0.036(2) 0.034(2) -0.0104(18) -0.0091(18) -0.0072(19) C5 0.0269(19) 0.039(2) 0.0234(18) -0.0095(16) -0.0016(14) -0.0005(16) C6 0.032(2) 0.038(2) 0.0216(18) -0.0087(16) -0.0032(15) 0.0071(17) N3 0.0458(19) 0.0234(16) 0.0297(17) -0.0093(13) -0.0052(14) 0.0003(14) C7 0.053(3) 0.034(2) 0.044(2) -0.0125(19) -0.007(2) -0.002(2) C8 0.058(3) 0.029(2) 0.028(2) -0.0075(17) -0.0011(18) 0.0003(19) C9 0.056(3) 0.024(2) 0.0250(19) -0.0061(16) -0.0066(17) 0.0009(18) N4 0.0456(19) 0.0367(19) 0.0356(18) -0.0215(15) -0.0003(15) -0.0043(15) C10 0.048(3) 0.056(3) 0.058(3) -0.038(2) 0.004(2) -0.005(2) C11 0.058(3) 0.030(2) 0.034(2) -0.0184(18) 0.0032(19) -0.0030(19) C12 0.053(2) 0.035(2) 0.032(2) -0.0207(18) 0.0022(18) -0.0029(19) N5 0.0400(19) 0.037(2) 0.0339(18) -0.0116(16) -0.0052(15) 0.0070(15) C13 0.031(2) 0.036(2) 0.037(2) -0.0128(18) 0.0029(17) 0.0042(17) C14 0.060(3) 0.053(3) 0.051(3) -0.029(2) 0.001(2) -0.001(2) C15 0.098(4) 0.041(3) 0.075(4) -0.032(3) 0.012(3) -0.002(3) C16 0.096(4) 0.038(3) 0.056(3) -0.006(3) 0.014(3) 0.008(3) C17 0.060(3) 0.047(3) 0.041(3) -0.006(2) 0.005(2) 0.013(2) C18 0.048(2) 0.042(3) 0.042(2) -0.015(2) -0.0005(19) 0.006(2) N6 0.0391(19) 0.0277(17) 0.0339(18) -0.0092(14) -0.0086(14) -0.0031(15) C19 0.031(2) 0.042(2) 0.028(2) -0.0169(18) 0.0025(16) -0.0058(18) C20 0.039(2) 0.050(3) 0.030(2) -0.0134(19) -0.0043(17) 0.0030(19) C21 0.041(3) 0.096(4) 0.039(3) -0.030(3) -0.008(2) 0.009(3) C22 0.042(3) 0.130(5) 0.049(3) -0.052(3) -0.007(2) -0.011(3) C23 0.055(3) 0.095(4) 0.049(3) -0.049(3) 0.012(2) -0.030(3) C24 0.040(2) 0.053(3) 0.040(2) -0.027(2) 0.0108(18) -0.013(2) N7 0.0342(18) 0.0275(17) 0.0285(16) -0.0119(14) -0.0016(14) -0.0003(14) C25 0.044(2) 0.025(2) 0.0217(18) -0.0020(15) -0.0089(16) -0.0011(17) C26 0.063(3) 0.031(2) 0.034(2) -0.0124(18) -0.0089(19) -0.006(2) C27 0.089(4) 0.040(3) 0.054(3) -0.017(2) -0.022(3) -0.012(3) C28 0.079(4) 0.045(3) 0.078(4) -0.013(3) -0.034(3) -0.017(3) C29 0.049(3) 0.043(3) 0.065(3) -0.005(2) -0.015(2) -0.005(2) C30 0.046(2) 0.032(2) 0.039(2) -0.0082(18) -0.0068(18) -0.0035(19) N8 0.0403(18) 0.0312(18) 0.0255(16) -0.0112(14) -0.0015(14) -0.0033(15) C31 0.045(2) 0.027(2) 0.032(2) -0.0155(17) -0.0071(17) 0.0013(17) C32 0.050(2) 0.034(2) 0.034(2) -0.0158(18) -0.0087(18) 0.0010(19) C33 0.071(3) 0.044(3) 0.029(2) -0.0162(19) -0.016(2) 0.003(2) C34 0.071(3) 0.046(3) 0.028(2) -0.011(2) 0.000(2) -0.002(2) C35 0.052(3) 0.039(2) 0.043(3) -0.018(2) 0.006(2) -0.005(2) C36 0.046(2) 0.027(2) 0.033(2) -0.0142(17) -0.0044(17) 0.0003(17) N9 0.045(2) 0.034(2) 0.0361(19) -0.0124(16) -0.0041(15) -0.0023(16) C37 0.042(2) 0.037(2) 0.0231(19) -0.0171(17) -0.0003(16) 0.0056(18) C38 0.043(2) 0.055(3) 0.041(2) -0.025(2) -0.0023(19) 0.006(2) C39 0.056(3) 0.068(4) 0.049(3) -0.026(3) -0.012(2) 0.027(3) C40 0.100(4) 0.049(3) 0.046(3) -0.015(2) -0.009(3) 0.037(3) C41 0.107(4) 0.035(3) 0.038(3) -0.016(2) 0.014(3) -0.014(3) C42 0.054(3) 0.047(3) 0.031(2) -0.020(2) 0.0023(18) -0.006(2) N10 0.246(13) 0.141(8) 0.104(7) -0.037(6) -0.022(8) 0.047(9) C43 0.43(3) 0.139(10) 0.149(11) -0.065(9) 0.005(14) -0.080(14) C44 0.34(2) 0.191(14) 0.137(12) -0.001(10) 0.000(13) -0.108(15) C45 0.247(16) 0.153(11) 0.137(10) -0.004(8) -0.042(11) 0.003(13) C100 0.069(4) 0.112(5) 0.110(5) -0.041(4) -0.047(3) 0.008(4) C101 0.086(5) 0.101(5) 0.134(6) 0.017(5) -0.053(4) -0.031(4) C102 0.122(7) 0.097(5) 0.156(8) 0.024(5) -0.070(5) -0.014(6) C103 0.170(8) 0.078(5) 0.197(10) -0.038(6) -0.130(7) 0.016(5) C104 0.121(6) 0.101(5) 0.142(6) -0.043(5) -0.087(5) 0.014(4) C105 0.077(4) 0.089(4) 0.084(4) -0.036(3) -0.036(3) 0.001(3) C106 0.110(5) 0.104(5) 0.143(7) -0.059(5) -0.055(5) 0.026(4) C107 0.095(6) 0.099(9) 0.515(19) -0.087(12) 0.051(10) 0.019(5) C108 0.161(10) 0.076(7) 0.404(13) -0.035(9) 0.168(10) -0.011(7) C109 0.245(11) 0.097(7) 0.200(8) -0.042(7) 0.125(8) 0.001(7) C110 0.172(7) 0.125(7) 0.147(7) -0.091(6) 0.078(6) -0.041(6) C111 0.136(6) 0.081(5) 0.174(7) -0.087(5) 0.035(6) -0.022(4) C112 0.164(9) 0.080(6) 0.404(14) -0.135(9) -0.034(8) 0.016(6) C113 0.161(14) 0.49(4) 0.67(4) -0.10(3) 0.000(19) -0.084(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Li1 N5 1.934(8) . ? Li1 N1 2.063(7) . ? Li1 N6 2.100(7) . ? Li2 N5 2.071(7) . ? Li2 N6 2.087(7) . ? Li2 N7 2.152(6) . ? Li2 N2 2.174(6) . ? Li3 N9 2.053(7) . ? Li3 N7 2.085(7) . ? Li3 N6 2.178(7) . ? Li3 N8 2.208(6) . ? Li4 N7 2.023(7) . ? Li4 N8 2.030(7) . ? Li4 N3 2.067(7) . ? Li5 N9 1.954(7) . ? Li5 N8 2.014(8) . ? Li5 N4 2.086(7) . ? N1 C3 1.466(5) . ? N1 C1 1.470(5) . ? N1 C2 1.473(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.512(5) 2_665 ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C2 1.512(5) 2_665 ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? N2 C6 1.470(4) . ? N2 C5 1.476(4) . ? N2 C4 1.481(5) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.492(5) 2_565 ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C5 1.492(5) 2_565 ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? N3 C7 1.462(5) . ? N3 C9 1.478(5) . ? N3 C8 1.480(5) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.506(5) 2_556 ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C8 1.506(5) 2_556 ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? N4 C11 1.465(5) . ? N4 C10 1.467(5) . ? N4 C12 1.479(5) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.508(5) 2_566 ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C11 1.508(5) 2_566 ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? N5 C13 1.374(5) . ? N5 H5N 0.84(4) . ? C13 C14 1.413(6) . ? C13 C18 1.414(6) . ? C14 C15 1.392(7) . ? C14 H14 0.9500 . ? C15 C16 1.384(8) . ? C15 H15 0.9500 . ? C16 C17 1.358(7) . ? C16 H16 0.9500 . ? C17 C18 1.383(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? N6 C19 1.388(5) . ? N6 H6N 0.88(4) . ? C19 C24 1.402(5) . ? C19 C20 1.411(5) . ? C20 C21 1.388(6) . ? C20 H20 0.9500 . ? C21 C22 1.369(8) . ? C21 H21 0.9500 . ? C22 C23 1.375(8) . ? C22 H22 0.9500 . ? C23 C24 1.386(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? N7 C25 1.393(5) . ? N7 H7N 0.85(4) . ? C25 C30 1.397(5) . ? C25 C26 1.403(5) . ? C26 C27 1.385(6) . ? C26 H26 0.9500 . ? C27 C28 1.357(7) . ? C27 H27 0.9500 . ? C28 C29 1.382(7) . ? C28 H28 0.9500 . ? C29 C30 1.393(6) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? N8 C31 1.384(5) . ? N8 H8N 0.90(4) . ? C31 C36 1.400(5) . ? C31 C32 1.423(5) . ? C32 C33 1.379(5) . ? C32 H32 0.9500 . ? C33 C34 1.377(6) . ? C33 H33 0.9500 . ? C34 C35 1.365(6) . ? C34 H34 0.9500 . ? C35 C36 1.394(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? N9 C37 1.379(5) . ? N9 H9N 0.91(4) . ? C37 C42 1.398(5) . ? C37 C38 1.411(6) . ? C38 C39 1.372(6) . ? C38 H38 0.9500 . ? C39 C40 1.355(7) . ? C39 H39 0.9500 . ? C40 C41 1.395(8) . ? C40 H40 0.9500 . ? C41 C42 1.374(6) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? N10 C44 1.314(14) . ? N10 C45 1.321(14) . ? N10 C43 1.419(16) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.426(16) 2 ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C44 1.426(16) 2 ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C100 C105 1.361(8) . ? C100 C101 1.414(8) . ? C100 C106 1.420(9) . ? C101 C102 1.367(10) . ? C101 H101 0.9500 . ? C102 C103 1.430(10) . ? C102 H102 0.9500 . ? C103 C104 1.307(9) . ? C103 H103 0.9500 . ? C104 C105 1.426(9) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C106 H10D 0.9800 . ? C106 H10E 0.9800 . ? C106 H10F 0.9800 . ? C107 C113 1.389(15) . ? C107 C112 1.414(13) . ? C107 C108 1.429(13) . ? C108 C109 1.317(12) . ? C108 H108 0.9500 . ? C109 C110 1.366(9) . ? C109 H109 0.9500 . ? C110 C111 1.365(9) . ? C110 H110 0.9500 . ? C111 C112 1.442(10) . ? C111 H111 0.9500 . ? C112 H112 0.9500 . ? C113 H11C 0.9800 . ? C113 H11D 0.9800 . ? C113 H11E 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Li1 N1 121.5(4) . . ? N5 Li1 N6 106.6(3) . . ? N1 Li1 N6 131.8(4) . . ? N5 Li2 N6 102.2(3) . . ? N5 Li2 N7 109.6(3) . . ? N6 Li2 N7 99.8(3) . . ? N5 Li2 N2 107.2(3) . . ? N6 Li2 N2 114.7(3) . . ? N7 Li2 N2 121.6(3) . . ? N9 Li3 N7 124.0(3) . . ? N9 Li3 N6 118.4(3) . . ? N7 Li3 N6 99.1(3) . . ? N9 Li3 N8 96.7(3) . . ? N7 Li3 N8 99.4(3) . . ? N6 Li3 N8 119.1(3) . . ? N7 Li4 N8 107.8(3) . . ? N7 Li4 N3 122.1(3) . . ? N8 Li4 N3 123.3(3) . . ? N9 Li5 N8 106.7(3) . . ? N9 Li5 N4 123.3(4) . . ? N8 Li5 N4 129.6(4) . . ? C3 N1 C1 109.9(3) . . ? C3 N1 C2 108.8(3) . . ? C1 N1 C2 109.8(3) . . ? C3 N1 Li1 115.4(3) . . ? C1 N1 Li1 104.8(3) . . ? C2 N1 Li1 108.1(3) . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 110.5(3) . 2_665 ? N1 C2 H2A 109.6 . . ? C3 C2 H2A 109.6 2_665 . ? N1 C2 H2B 109.6 . . ? C3 C2 H2B 109.6 2_665 . ? H2A C2 H2B 108.1 . . ? N1 C3 C2 110.5(3) . 2_665 ? N1 C3 H3A 109.5 . . ? C2 C3 H3A 109.5 2_665 . ? N1 C3 H3B 109.5 . . ? C2 C3 H3B 109.5 2_665 . ? H3A C3 H3B 108.1 . . ? C6 N2 C5 107.9(3) . . ? C6 N2 C4 108.5(3) . . ? C5 N2 C4 108.2(3) . . ? C6 N2 Li2 114.5(3) . . ? C5 N2 Li2 117.2(3) . . ? C4 N2 Li2 99.9(3) . . ? N2 C4 H4A 109.5 . . ? N2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N2 C5 C6 111.5(3) . 2_565 ? N2 C5 H5A 109.3 . . ? C6 C5 H5A 109.3 2_565 . ? N2 C5 H5B 109.3 . . ? C6 C5 H5B 109.3 2_565 . ? H5A C5 H5B 108.0 . . ? N2 C6 C5 112.4(3) . 2_565 ? N2 C6 H6A 109.1 . . ? C5 C6 H6A 109.1 2_565 . ? N2 C6 H6B 109.1 . . ? C5 C6 H6B 109.1 2_565 . ? H6A C6 H6B 107.9 . . ? C7 N3 C9 108.9(3) . . ? C7 N3 C8 109.8(3) . . ? C9 N3 C8 107.3(3) . . ? C7 N3 Li4 99.4(3) . . ? C9 N3 Li4 118.5(3) . . ? C8 N3 Li4 112.5(3) . . ? N3 C7 H7A 109.5 . . ? N3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? N3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N3 C8 C9 111.3(3) . 2_556 ? N3 C8 H8A 109.4 . . ? C9 C8 H8A 109.4 2_556 . ? N3 C8 H8B 109.4 . . ? C9 C8 H8B 109.4 2_556 . ? H8A C8 H8B 108.0 . . ? N3 C9 C8 111.7(3) . 2_556 ? N3 C9 H9A 109.3 . . ? C8 C9 H9A 109.3 2_556 . ? N3 C9 H9B 109.3 . . ? C8 C9 H9B 109.3 2_556 . ? H9A C9 H9B 107.9 . . ? C11 N4 C10 110.7(3) . . ? C11 N4 C12 108.2(3) . . ? C10 N4 C12 109.1(3) . . ? C11 N4 Li5 114.5(3) . . ? C10 N4 Li5 101.6(3) . . ? C12 N4 Li5 112.5(3) . . ? N4 C10 H10A 109.5 . . ? N4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? N4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N4 C11 C12 110.9(3) . 2_566 ? N4 C11 H11A 109.5 . . ? C12 C11 H11A 109.5 2_566 . ? N4 C11 H11B 109.5 . . ? C12 C11 H11B 109.5 2_566 . ? H11A C11 H11B 108.1 . . ? N4 C12 C11 110.4(3) . 2_566 ? N4 C12 H12A 109.6 . . ? C11 C12 H12A 109.6 2_566 . ? N4 C12 H12B 109.6 . . ? C11 C12 H12B 109.6 2_566 . ? H12A C12 H12B 108.1 . . ? C13 N5 Li1 123.4(3) . . ? C13 N5 Li2 121.2(3) . . ? Li1 N5 Li2 77.2(3) . . ? C13 N5 H5N 113(3) . . ? Li1 N5 H5N 117(3) . . ? Li2 N5 H5N 97(3) . . ? N5 C13 C14 125.0(4) . . ? N5 C13 C18 120.9(4) . . ? C14 C13 C18 114.2(4) . . ? C15 C14 C13 121.9(5) . . ? C15 C14 H14 119.0 . . ? C13 C14 H14 119.0 . . ? C16 C15 C14 121.4(5) . . ? C16 C15 H15 119.3 . . ? C14 C15 H15 119.3 . . ? C17 C16 C15 118.1(5) . . ? C17 C16 H16 120.9 . . ? C15 C16 H16 120.9 . . ? C16 C17 C18 121.4(5) . . ? C16 C17 H17 119.3 . . ? C18 C17 H17 119.3 . . ? C17 C18 C13 123.0(4) . . ? C17 C18 H18 118.5 . . ? C13 C18 H18 118.5 . . ? C19 N6 Li2 146.3(3) . . ? C19 N6 Li1 90.6(3) . . ? Li2 N6 Li1 73.4(3) . . ? C19 N6 Li3 97.8(3) . . ? Li2 N6 Li3 74.1(2) . . ? Li1 N6 Li3 132.1(3) . . ? C19 N6 H6N 107(3) . . ? Li2 N6 H6N 106(3) . . ? Li1 N6 H6N 116(3) . . ? Li3 N6 H6N 106(3) . . ? N6 C19 C24 123.9(4) . . ? N6 C19 C20 119.7(4) . . ? C24 C19 C20 116.3(4) . . ? C21 C20 C19 121.4(4) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C22 C21 C20 121.0(5) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 118.7(4) . . ? C21 C22 H22 120.6 . . ? C23 C22 H22 120.6 . . ? C22 C23 C24 121.4(5) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C19 121.1(5) . . ? C23 C24 H24 119.4 . . ? C19 C24 H24 119.4 . . ? C25 N7 Li4 105.5(3) . . ? C25 N7 Li3 130.9(3) . . ? Li4 N7 Li3 77.3(3) . . ? C25 N7 Li2 111.4(3) . . ? Li4 N7 Li2 142.7(3) . . ? Li3 N7 Li2 74.6(2) . . ? C25 N7 H7N 107(3) . . ? Li4 N7 H7N 99(3) . . ? Li3 N7 H7N 122(3) . . ? Li2 N7 H7N 76(3) . . ? N7 C25 C30 120.2(3) . . ? N7 C25 C26 123.2(4) . . ? C30 C25 C26 116.6(4) . . ? C27 C26 C25 120.9(4) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C28 C27 C26 121.5(5) . . ? C28 C27 H27 119.3 . . ? C26 C27 H27 119.3 . . ? C27 C28 C29 119.5(4) . . ? C27 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? C28 C29 C30 119.7(5) . . ? C28 C29 H29 120.1 . . ? C30 C29 H29 120.1 . . ? C29 C30 C25 121.8(4) . . ? C29 C30 H30 119.1 . . ? C25 C30 H30 119.1 . . ? C31 N8 Li5 93.2(3) . . ? C31 N8 Li4 91.5(3) . . ? Li5 N8 Li4 125.4(3) . . ? C31 N8 Li3 147.6(3) . . ? Li5 N8 Li3 73.1(3) . . ? Li4 N8 Li3 74.4(3) . . ? C31 N8 H8N 109(3) . . ? Li5 N8 H8N 119(3) . . ? Li4 N8 H8N 111(3) . . ? Li3 N8 H8N 104(2) . . ? N8 C31 C36 119.5(3) . . ? N8 C31 C32 123.8(3) . . ? C36 C31 C32 116.7(3) . . ? C33 C32 C31 120.5(4) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C34 C33 C32 121.6(4) . . ? C34 C33 H33 119.2 . . ? C32 C33 H33 119.2 . . ? C35 C34 C33 119.0(4) . . ? C35 C34 H34 120.5 . . ? C33 C34 H34 120.5 . . ? C34 C35 C36 121.1(4) . . ? C34 C35 H35 119.4 . . ? C36 C35 H35 119.4 . . ? C35 C36 C31 121.1(4) . . ? C35 C36 H36 119.4 . . ? C31 C36 H36 119.4 . . ? C37 N9 Li5 117.6(3) . . ? C37 N9 Li3 133.0(3) . . ? Li5 N9 Li3 77.9(3) . . ? C37 N9 H9N 109(3) . . ? Li5 N9 H9N 109(3) . . ? Li3 N9 H9N 106(3) . . ? N9 C37 C42 120.5(4) . . ? N9 C37 C38 123.8(4) . . ? C42 C37 C38 115.8(4) . . ? C39 C38 C37 122.5(4) . . ? C39 C38 H38 118.8 . . ? C37 C38 H38 118.8 . . ? C40 C39 C38 120.3(5) . . ? C40 C39 H39 119.8 . . ? C38 C39 H39 119.8 . . ? C39 C40 C41 119.3(5) . . ? C39 C40 H40 120.3 . . ? C41 C40 H40 120.3 . . ? C42 C41 C40 120.6(5) . . ? C42 C41 H41 119.7 . . ? C40 C41 H41 119.7 . . ? C41 C42 C37 121.5(4) . . ? C41 C42 H42 119.2 . . ? C37 C42 H42 119.2 . . ? C44 N10 C45 115.5(13) . . ? C44 N10 C43 116.6(16) . . ? C45 N10 C43 116.8(13) . . ? N10 C43 H43A 109.5 . . ? N10 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N10 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N10 C44 C45 116.7(15) . 2 ? N10 C44 H44A 108.1 . . ? C45 C44 H44A 108.1 2 . ? N10 C44 H44B 108.1 . . ? C45 C44 H44B 108.1 2 . ? H44A C44 H44B 107.3 . . ? N10 C45 C44 112.8(13) . 2 ? N10 C45 H45A 109.0 . . ? C44 C45 H45A 109.0 2 . ? N10 C45 H45B 109.0 . . ? C44 C45 H45B 109.0 2 . ? H45A C45 H45B 107.8 . . ? C105 C100 C101 120.1(8) . . ? C105 C100 C106 120.7(7) . . ? C101 C100 C106 119.2(8) . . ? C102 C101 C100 115.8(9) . . ? C102 C101 H101 122.1 . . ? C100 C101 H101 122.1 . . ? C101 C102 C103 125.5(9) . . ? C101 C102 H102 117.3 . . ? C103 C102 H102 117.3 . . ? C104 C103 C102 115.9(9) . . ? C104 C103 H103 122.1 . . ? C102 C103 H103 122.1 . . ? C103 C104 C105 122.2(9) . . ? C103 C104 H104 118.9 . . ? C105 C104 H104 118.9 . . ? C100 C105 C104 120.5(7) . . ? C100 C105 H105 119.7 . . ? C104 C105 H105 119.7 . . ? C100 C106 H10D 109.5 . . ? C100 C106 H10E 109.5 . . ? H10D C106 H10E 109.5 . . ? C100 C106 H10F 109.5 . . ? H10D C106 H10F 109.5 . . ? H10E C106 H10F 109.5 . . ? C113 C107 C112 115.9(14) . . ? C113 C107 C108 119.2(15) . . ? C112 C107 C108 124.9(13) . . ? C109 C108 C107 119.3(12) . . ? C109 C108 H108 120.3 . . ? C107 C108 H108 120.3 . . ? C108 C109 C110 118.8(12) . . ? C108 C109 H109 120.6 . . ? C110 C109 H109 120.6 . . ? C111 C110 C109 124.1(10) . . ? C111 C110 H110 118.0 . . ? C109 C110 H110 118.0 . . ? C110 C111 C112 121.3(9) . . ? C110 C111 H111 119.3 . . ? C112 C111 H111 119.3 . . ? C107 C112 C111 111.5(11) . . ? C107 C112 H112 124.2 . . ? C111 C112 H112 124.2 . . ? C107 C113 H11C 109.5 . . ? C107 C113 H11D 109.5 . . ? H11C C113 H11D 109.5 . . ? C107 C113 H11E 109.5 . . ? H11C C113 H11E 109.5 . . ? H11D C113 H11E 109.5 . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 1.002 _refine_diff_density_min -0.364 _refine_diff_density_rms 0.060