# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2008 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Dipankar Datta' _publ_contact_author_email ICDD@IACS.RES.IN _publ_section_title ; Linking number analysis of a self-assembled lemniscular Mobius-metallamacrocycle ; loop_ _publ_author_name 'Dipankar Datta' 'Senjuti De' 'Michael Drew' 'Henry S. Rzepa' # Attachment 'B808269N.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 678411' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H45 Ag2 Cl2 N16 O8.50 ' _chemical_formula_weight 1268.64 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 12.6647(8) _cell_length_b 14.9762(8) _cell_length_c 15.2718(10) _cell_angle_alpha 74.519(5) _cell_angle_beta 83.036(5) _cell_angle_gamma 68.151(6) _cell_volume 2590.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 17541 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 30.00 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1282 _exptl_absorpt_coefficient_mu 0.930 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'ABSPACK, Oxford Diffraction Ltd' _exptl_absorpt_correction_T_min 0.841 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_standards_number n/a _diffrn_measurement_device 'Oxford Diffaction X-Calibur System' _diffrn_measurement_method '321 frames, counting time 10 s.' _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% n/a _diffrn_reflns_number 17541 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0693 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 30.00 _reflns_number_total 13902 _reflns_number_gt 9610 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Crysalis, Oxford Diffraction' _computing_cell_refinement 'Crysalis, Oxford Diffraction' _computing_data_reduction 'Crysalis, Oxford Diffraction' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics PLATON(Spek,2004) _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 ; _refine_ls_weighting_details w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+8.0010P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13902 _refine_ls_number_parameters 693 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1124 _refine_ls_R_factor_gt 0.0740 _refine_ls_wR_factor_ref 0.1598 _refine_ls_wR_factor_gt 0.1432 _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.56862(4) 0.05217(3) 0.13524(3) 0.05096(14) Uani 1 1 d . . . Ag2 Ag 0.38119(3) 0.08617(3) 0.37586(3) 0.03633(11) Uani 1 1 d . . . N11 N 0.6436(3) 0.1466(3) 0.0242(3) 0.0305(9) Uani 1 1 d . . . N14 N 0.6611(3) 0.2919(3) -0.0392(3) 0.0312(9) Uani 1 1 d . . . N17 N 0.4343(3) 0.2353(3) 0.1050(3) 0.0283(8) Uani 1 1 d . . . N18 N 0.3391(3) 0.2828(3) 0.1553(3) 0.0285(8) Uani 1 1 d . . . N21 N 0.2730(3) 0.1008(3) 0.1183(3) 0.0269(8) Uani 1 1 d . . . N22 N 0.3205(3) 0.0578(3) 0.2052(3) 0.0266(8) Uani 1 1 d . . . N25 N 0.3987(3) -0.1947(3) 0.3439(3) 0.0283(8) Uani 1 1 d . . . N28 N 0.4166(3) -0.0653(3) 0.3763(3) 0.0256(8) Uani 1 1 d . . . N41 N 0.3216(3) 0.2286(3) 0.4091(2) 0.0256(8) Uani 1 1 d . . . N44 N 0.3206(4) 0.3797(3) 0.3968(3) 0.0340(9) Uani 1 1 d . . . N47 N 0.5369(3) 0.1820(3) 0.3134(2) 0.0240(7) Uani 1 1 d . . . N48 N 0.6286(3) 0.1768(3) 0.2506(3) 0.0242(8) Uani 1 1 d . . . N51 N 0.7143(3) -0.0498(3) 0.3810(3) 0.0251(8) Uani 1 1 d . . . N52 N 0.6711(3) -0.0579(3) 0.3030(3) 0.0255(8) Uani 1 1 d . . . N55 N 0.6567(3) -0.2639(3) 0.2302(3) 0.0293(8) Uani 1 1 d . . . N58 N 0.5867(3) -0.1039(3) 0.1634(3) 0.0252(8) Uani 1 1 d . . . C13 C 0.7499(5) 0.2216(4) -0.0711(4) 0.0417(13) Uani 1 1 d . . . H13 H 0.8073 0.2322 -0.1120 0.050 Uiso 1 1 calc R . . C193 C -0.0276(5) 0.2915(5) 0.2843(4) 0.0504(15) Uani 1 1 d . . . H193 H -0.0823 0.2619 0.2963 0.061 Uiso 1 1 calc R . . O84 O 0.1076(5) 0.6922(8) 0.2892(4) 0.145(4) Uani 1 1 d . . . O100 O 0.3542(8) 0.5714(7) 0.5365(6) 0.062(2) Uiso 0.50 1 d P . . C12 C 0.7376(5) 0.1329(4) -0.0314(4) 0.0393(12) Uani 1 1 d . . . H12 H 0.7864 0.0720 -0.0409 0.047 Uiso 1 1 calc R . . C15 C 0.5978(4) 0.2439(3) 0.0181(3) 0.0270(9) Uani 1 1 d . . . C16 C 0.4920(4) 0.2891(3) 0.0655(3) 0.0277(9) Uani 1 1 d . . . H16 H 0.4674 0.3555 0.0667 0.033 Uiso 1 1 calc R . . C19 C 0.2525(4) 0.2578(3) 0.1558(3) 0.0249(9) Uani 1 1 d . . . C20 C 0.2424(4) 0.1962(3) 0.0947(3) 0.0238(9) Uani 1 1 d . . . C23 C 0.3297(4) -0.0335(3) 0.2298(3) 0.0262(9) Uani 1 1 d . . . H23 H 0.3041 -0.0601 0.1919 0.031 Uiso 1 1 calc R . . C24 C 0.3794(4) -0.0959(3) 0.3160(3) 0.0245(9) Uani 1 1 d . . . C26 C 0.4504(4) -0.2274(4) 0.4263(3) 0.0344(11) Uani 1 1 d . . . H26 H 0.4741 -0.2920 0.4621 0.041 Uiso 1 1 calc R . . C27 C 0.4602(4) -0.1469(4) 0.4457(3) 0.0312(10) Uani 1 1 d . . . H27 H 0.4915 -0.1475 0.4979 0.037 Uiso 1 1 calc R . . C42 C 0.2330(4) 0.2767(3) 0.4599(3) 0.0272(9) Uani 1 1 d . . . H42 H 0.1815 0.2497 0.4943 0.033 Uiso 1 1 calc R . . C43 C 0.2312(4) 0.3694(4) 0.4531(3) 0.0344(11) Uani 1 1 d . . . H43 H 0.1792 0.4167 0.4811 0.041 Uiso 1 1 calc R . . C45 C 0.3739(4) 0.2925(3) 0.3716(3) 0.0263(9) Uani 1 1 d . . . C46 C 0.4765(4) 0.2717(3) 0.3137(3) 0.0285(9) Uani 1 1 d . . . H46 H 0.4975 0.3234 0.2773 0.034 Uiso 1 1 calc R . . C49 C 0.7212(4) 0.1039(3) 0.2766(3) 0.0219(8) Uani 1 1 d . . . C50 C 0.7362(3) 0.0301(3) 0.3674(3) 0.0206(8) Uani 1 1 d . . . C53 C 0.6858(4) -0.1488(3) 0.3069(3) 0.0240(9) Uani 1 1 d . . . H53 H 0.7227 -0.1993 0.3556 0.029 Uiso 1 1 calc R . . C54 C 0.6441(4) -0.1707(3) 0.2344(3) 0.0222(8) Uani 1 1 d . . . C56 C 0.6048(4) -0.2546(4) 0.1526(3) 0.0307(10) Uani 1 1 d . . . H56 H 0.6002 -0.3059 0.1316 0.037 Uiso 1 1 calc R . . C57 C 0.5616(4) -0.1561(4) 0.1124(3) 0.0300(10) Uani 1 1 d . . . H57 H 0.5213 -0.1284 0.0587 0.036 Uiso 1 1 calc R . . C141 C 0.6460(5) 0.3978(4) -0.0599(4) 0.0434(13) Uani 1 1 d . . . H14A H 0.6834 0.4153 -0.1169 0.065 Uiso 1 1 calc R . . H14B H 0.6784 0.4101 -0.0126 0.065 Uiso 1 1 calc R . . H14C H 0.5663 0.4370 -0.0636 0.065 Uiso 1 1 calc R . . C191 C 0.1504(4) 0.2990(3) 0.2118(3) 0.0272(9) Uani 1 1 d . . . C192 C 0.0675(5) 0.2557(4) 0.2304(4) 0.0410(12) Uani 1 1 d . . . H192 H 0.0759 0.2024 0.2065 0.049 Uiso 1 1 calc R . . C194 C -0.0413(5) 0.3710(4) 0.3203(4) 0.0458(14) Uani 1 1 d . . . H194 H -0.1047 0.3946 0.3567 0.055 Uiso 1 1 calc R . . C195 C 0.0399(5) 0.4147(4) 0.3016(4) 0.0408(13) Uani 1 1 d . . . H195 H 0.0314 0.4677 0.3260 0.049 Uiso 1 1 calc R . . C196 C 0.1348(4) 0.3800(4) 0.2465(3) 0.0353(11) Uani 1 1 d . . . H196 H 0.1879 0.4113 0.2328 0.042 Uiso 1 1 calc R . . C201 C 0.1825(4) 0.2504(3) 0.0090(3) 0.0241(9) Uani 1 1 d . . . C202 C 0.1673(4) 0.1979(4) -0.0492(3) 0.0292(10) Uani 1 1 d . . . H202 H 0.2023 0.1293 -0.0370 0.035 Uiso 1 1 calc R . . C203 C 0.1002(4) 0.2480(4) -0.1249(3) 0.0350(11) Uani 1 1 d . . . H203 H 0.0880 0.2126 -0.1618 0.042 Uiso 1 1 calc R . . C204 C 0.0504(5) 0.3520(4) -0.1463(3) 0.0406(12) Uani 1 1 d . . . H204 H 0.0045 0.3856 -0.1966 0.049 Uiso 1 1 calc R . . C205 C 0.0708(5) 0.4038(4) -0.0910(4) 0.0440(13) Uani 1 1 d . . . H205 H 0.0410 0.4728 -0.1059 0.053 Uiso 1 1 calc R . . C206 C 0.1356(4) 0.3534(4) -0.0136(3) 0.0340(11) Uani 1 1 d . . . H206 H 0.1475 0.3889 0.0234 0.041 Uiso 1 1 calc R . . C251 C 0.3620(5) -0.2548(4) 0.3012(4) 0.0405(12) Uani 1 1 d . . . H25A H 0.4011 -0.3238 0.3277 0.061 Uiso 1 1 calc R . . H25B H 0.3794 -0.2407 0.2371 0.061 Uiso 1 1 calc R . . H25C H 0.2814 -0.2393 0.3107 0.061 Uiso 1 1 calc R . . C441 C 0.3533(7) 0.4678(4) 0.3681(5) 0.065(2) Uani 1 1 d . . . H44A H 0.4347 0.4475 0.3632 0.098 Uiso 1 1 calc R . . H44B H 0.3253 0.5070 0.4121 0.098 Uiso 1 1 calc R . . H44C H 0.3212 0.5063 0.3101 0.098 Uiso 1 1 calc R . . C491 C 0.8223(4) 0.0940(3) 0.2151(3) 0.0241(9) Uani 1 1 d . . . C492 C 0.9065(4) 0.0011(4) 0.2190(4) 0.0354(11) Uani 1 1 d . . . H492 H 0.9003 -0.0546 0.2609 0.042 Uiso 1 1 calc R . . C493 C 1.0002(5) -0.0074(4) 0.1592(5) 0.0521(16) Uani 1 1 d . . . H493 H 1.0558 -0.0692 0.1600 0.063 Uiso 1 1 calc R . . C494 C 1.0104(5) 0.0755(4) 0.0993(5) 0.0557(18) Uani 1 1 d . . . H494 H 1.0734 0.0694 0.0599 0.067 Uiso 1 1 calc R . . C495 C 0.9286(5) 0.1676(4) 0.0965(4) 0.0398(12) Uani 1 1 d . . . H495 H 0.9372 0.2230 0.0556 0.048 Uiso 1 1 calc R . . C496 C 0.8341(4) 0.1785(3) 0.1539(3) 0.0295(10) Uani 1 1 d . . . H496 H 0.7791 0.2408 0.1520 0.035 Uiso 1 1 calc R . . C501 C 0.7893(4) 0.0468(3) 0.4404(3) 0.0233(9) Uani 1 1 d . . . C502 C 0.8396(4) -0.0303(4) 0.5134(3) 0.0311(10) Uani 1 1 d . . . H502 H 0.8413 -0.0937 0.5167 0.037 Uiso 1 1 calc R . . C503 C 0.8879(4) -0.0137(4) 0.5822(3) 0.0377(12) Uani 1 1 d . . . H503 H 0.9206 -0.0654 0.6316 0.045 Uiso 1 1 calc R . . C504 C 0.8867(4) 0.0804(5) 0.5764(4) 0.0410(13) Uani 1 1 d . . . H504 H 0.9189 0.0919 0.6219 0.049 Uiso 1 1 calc R . . C505 C 0.8381(4) 0.1571(4) 0.5034(4) 0.0393(12) Uani 1 1 d . . . H505 H 0.8377 0.2202 0.4998 0.047 Uiso 1 1 calc R . . C506 C 0.7898(4) 0.1408(3) 0.4352(3) 0.0290(10) Uani 1 1 d . . . H506 H 0.7576 0.1928 0.3859 0.035 Uiso 1 1 calc R . . C551 C 0.7161(5) -0.3566(4) 0.2949(4) 0.0393(12) Uani 1 1 d . . . H55A H 0.7826 -0.3526 0.3153 0.059 Uiso 1 1 calc R . . H55B H 0.7383 -0.4106 0.2658 0.059 Uiso 1 1 calc R . . H55C H 0.6664 -0.3676 0.3460 0.059 Uiso 1 1 calc R . . O71 O 0.6761(5) 0.3923(4) 0.2852(4) 0.0739(15) Uani 1 1 d . . . O72 O 0.7160(5) 0.4938(4) 0.1491(4) 0.0863(19) Uani 1 1 d . . . O73 O 0.5844(4) 0.4162(3) 0.1529(3) 0.0514(10) Uani 1 1 d . . . O74 O 0.5396(4) 0.5470(3) 0.2238(3) 0.0586(12) Uani 1 1 d . . . O81 O -0.0240(5) 0.6334(5) 0.3740(4) 0.0837(17) Uani 1 1 d . . . O82 O 0.1279(4) 0.6400(4) 0.4425(3) 0.0670(14) Uani 1 1 d . . . O83 O -0.0234(6) 0.7794(4) 0.3835(5) 0.106(2) Uani 1 1 d . . . Cl7 Cl 0.63029(12) 0.46322(10) 0.20137(11) 0.0440(3) Uani 1 1 d . . . Cl8 Cl 0.05167(12) 0.68320(10) 0.36891(11) 0.0470(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0619(3) 0.0300(2) 0.0645(3) 0.00708(19) -0.0288(2) -0.0247(2) Ag2 0.0378(2) 0.02678(19) 0.0458(2) -0.01275(16) -0.01245(17) -0.00681(15) N11 0.032(2) 0.0261(19) 0.034(2) -0.0095(17) -0.0002(17) -0.0098(17) N14 0.032(2) 0.029(2) 0.031(2) -0.0054(17) -0.0018(17) -0.0102(17) N17 0.0254(19) 0.0276(19) 0.035(2) -0.0128(17) -0.0014(16) -0.0089(16) N18 0.027(2) 0.0269(19) 0.031(2) -0.0087(16) -0.0058(16) -0.0067(16) N21 0.0243(19) 0.030(2) 0.0264(19) -0.0069(16) -0.0031(15) -0.0089(16) N22 0.027(2) 0.0244(18) 0.028(2) -0.0061(15) -0.0042(15) -0.0074(15) N25 0.032(2) 0.0223(18) 0.029(2) -0.0053(15) 0.0013(16) -0.0096(16) N28 0.0213(18) 0.0255(18) 0.028(2) -0.0078(15) -0.0012(15) -0.0052(15) N41 0.0236(19) 0.0255(18) 0.0237(19) -0.0072(15) -0.0043(15) -0.0024(15) N44 0.035(2) 0.0208(18) 0.039(2) -0.0096(17) 0.0063(18) -0.0022(17) N47 0.0175(17) 0.0254(18) 0.0265(19) -0.0075(15) -0.0018(14) -0.0034(14) N48 0.0199(18) 0.0235(18) 0.029(2) -0.0080(15) -0.0007(15) -0.0064(14) N51 0.0213(18) 0.0263(18) 0.0270(19) -0.0079(15) -0.0008(15) -0.0066(15) N52 0.0263(19) 0.0250(18) 0.030(2) -0.0101(15) -0.0037(15) -0.0108(15) N55 0.033(2) 0.0236(19) 0.036(2) -0.0106(16) 0.0002(17) -0.0133(16) N58 0.0221(18) 0.0264(18) 0.0277(19) -0.0074(15) -0.0013(15) -0.0086(15) C13 0.040(3) 0.044(3) 0.041(3) -0.013(2) 0.010(2) -0.016(2) C193 0.040(3) 0.057(4) 0.055(4) -0.022(3) 0.019(3) -0.019(3) O84 0.067(4) 0.335(12) 0.053(4) -0.030(5) -0.002(3) -0.104(6) C12 0.041(3) 0.036(3) 0.041(3) -0.015(2) 0.008(2) -0.013(2) C15 0.026(2) 0.028(2) 0.028(2) -0.0062(18) -0.0060(18) -0.0082(18) C16 0.023(2) 0.026(2) 0.034(2) -0.0063(19) -0.0084(19) -0.0059(18) C19 0.024(2) 0.022(2) 0.027(2) -0.0062(17) -0.0049(17) -0.0051(17) C20 0.018(2) 0.031(2) 0.025(2) -0.0109(18) -0.0014(16) -0.0084(17) C23 0.023(2) 0.030(2) 0.027(2) -0.0121(18) -0.0035(17) -0.0066(18) C24 0.022(2) 0.025(2) 0.027(2) -0.0086(17) 0.0011(17) -0.0071(17) C26 0.035(3) 0.026(2) 0.034(3) -0.002(2) -0.003(2) -0.005(2) C27 0.029(2) 0.038(3) 0.025(2) -0.005(2) -0.0028(19) -0.011(2) C42 0.023(2) 0.030(2) 0.021(2) -0.0027(17) -0.0027(17) -0.0023(18) C43 0.034(3) 0.032(2) 0.027(2) -0.011(2) 0.005(2) 0.000(2) C45 0.029(2) 0.022(2) 0.021(2) -0.0031(17) -0.0011(17) -0.0029(18) C46 0.030(2) 0.028(2) 0.026(2) -0.0065(18) 0.0021(18) -0.0101(19) C49 0.022(2) 0.0215(19) 0.026(2) -0.0090(17) -0.0024(17) -0.0096(17) C50 0.0175(19) 0.0190(19) 0.026(2) -0.0100(16) -0.0001(16) -0.0040(15) C53 0.024(2) 0.020(2) 0.027(2) -0.0061(17) 0.0003(17) -0.0070(17) C54 0.020(2) 0.024(2) 0.026(2) -0.0082(17) 0.0008(17) -0.0112(17) C56 0.035(3) 0.031(2) 0.037(3) -0.018(2) 0.001(2) -0.017(2) C57 0.024(2) 0.035(3) 0.036(3) -0.013(2) 0.0014(19) -0.015(2) C141 0.046(3) 0.032(3) 0.048(3) -0.002(2) -0.006(3) -0.013(2) C191 0.026(2) 0.030(2) 0.022(2) -0.0081(18) -0.0052(17) -0.0038(18) C192 0.040(3) 0.042(3) 0.045(3) -0.016(2) 0.004(2) -0.018(2) C194 0.038(3) 0.044(3) 0.040(3) -0.011(3) 0.005(2) 0.002(3) C195 0.041(3) 0.035(3) 0.036(3) -0.016(2) -0.011(2) 0.006(2) C196 0.033(3) 0.031(2) 0.038(3) -0.011(2) -0.007(2) -0.003(2) C201 0.021(2) 0.033(2) 0.019(2) -0.0048(17) 0.0004(16) -0.0129(18) C202 0.026(2) 0.035(2) 0.029(2) -0.0083(19) -0.0010(19) -0.014(2) C203 0.034(3) 0.049(3) 0.026(2) -0.007(2) -0.004(2) -0.020(2) C204 0.041(3) 0.047(3) 0.026(3) -0.002(2) -0.012(2) -0.009(2) C205 0.053(3) 0.035(3) 0.033(3) -0.004(2) -0.012(2) -0.003(2) C206 0.040(3) 0.028(2) 0.030(2) -0.007(2) -0.007(2) -0.005(2) C251 0.050(3) 0.031(3) 0.048(3) -0.013(2) 0.001(3) -0.021(2) C441 0.077(5) 0.027(3) 0.083(5) -0.019(3) 0.036(4) -0.017(3) C491 0.021(2) 0.024(2) 0.030(2) -0.0100(18) 0.0005(17) -0.0094(17) C492 0.030(3) 0.031(2) 0.044(3) -0.011(2) 0.010(2) -0.011(2) C493 0.038(3) 0.030(3) 0.075(4) -0.015(3) 0.021(3) -0.003(2) C494 0.041(3) 0.043(3) 0.076(5) -0.017(3) 0.032(3) -0.014(3) C495 0.038(3) 0.033(3) 0.048(3) -0.008(2) 0.011(2) -0.016(2) C496 0.029(2) 0.024(2) 0.037(3) -0.0105(19) 0.000(2) -0.0087(19) C501 0.018(2) 0.027(2) 0.027(2) -0.0111(17) -0.0006(16) -0.0065(17) C502 0.025(2) 0.036(3) 0.032(3) -0.011(2) 0.0019(19) -0.010(2) C503 0.031(3) 0.058(3) 0.026(2) -0.010(2) -0.002(2) -0.018(2) C504 0.031(3) 0.070(4) 0.036(3) -0.030(3) 0.005(2) -0.024(3) C505 0.036(3) 0.051(3) 0.045(3) -0.028(3) 0.002(2) -0.022(2) C506 0.024(2) 0.029(2) 0.038(3) -0.014(2) -0.0010(19) -0.0093(18) C551 0.049(3) 0.024(2) 0.048(3) -0.010(2) -0.006(3) -0.015(2) O71 0.082(4) 0.062(3) 0.082(4) -0.016(3) -0.035(3) -0.021(3) O72 0.082(4) 0.090(4) 0.122(5) -0.059(4) 0.052(4) -0.064(3) O73 0.072(3) 0.037(2) 0.055(3) -0.0114(18) -0.017(2) -0.024(2) O74 0.054(3) 0.045(2) 0.086(3) -0.033(2) 0.015(2) -0.022(2) O81 0.093(4) 0.114(5) 0.083(4) -0.046(3) 0.008(3) -0.069(4) O82 0.055(3) 0.081(3) 0.062(3) -0.035(3) -0.018(2) -0.003(2) O83 0.094(5) 0.046(3) 0.165(7) -0.022(4) -0.027(4) -0.005(3) Cl7 0.0441(7) 0.0353(6) 0.0627(9) -0.0204(6) 0.0026(6) -0.0207(6) Cl8 0.0447(8) 0.0377(7) 0.0619(9) -0.0087(6) -0.0207(7) -0.0145(6) _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 Ag1 N58 2.189(4) . ? Ag1 N11 2.259(4) . ? Ag1 N17 2.583(4) . ? Ag2 N28 2.141(4) . ? Ag2 N41 2.160(4) . ? N11 C15 1.335(6) . ? N11 C12 1.359(6) . ? N14 C15 1.359(6) . ? N14 C13 1.368(7) . ? N14 C141 1.474(6) . ? N17 C16 1.272(6) . ? N17 N18 1.406(5) . ? N18 C19 1.282(6) . ? N21 C20 1.291(6) . ? N21 N22 1.409(5) . ? N22 C23 1.282(6) . ? N25 C24 1.361(6) . ? N25 C26 1.373(6) . ? N25 C251 1.466(6) . ? N28 C24 1.331(6) . ? N28 C27 1.367(6) . ? N41 C45 1.330(6) . ? N41 C42 1.366(6) . ? N44 C45 1.363(6) . ? N44 C43 1.367(6) . ? N44 C441 1.468(7) . ? N47 C46 1.276(6) . ? N47 N48 1.406(5) . ? N48 C49 1.286(5) . ? N51 C50 1.286(5) . ? N51 N52 1.420(5) . ? N52 C53 1.290(5) . ? N55 C54 1.361(5) . ? N55 C56 1.375(6) . ? N55 C551 1.463(6) . ? N58 C54 1.332(6) . ? N58 C57 1.375(6) . ? C13 C12 1.363(8) . ? C13 H13 0.9300 . ? C193 C194 1.386(8) . ? C193 C192 1.389(8) . ? C193 H193 0.9300 . ? O84 Cl8 1.333(6) . ? C12 H12 0.9300 . ? C15 C16 1.458(6) . ? C16 H16 0.9300 . ? C19 C191 1.484(6) . ? C19 C20 1.522(6) . ? C20 C201 1.470(6) . ? C23 C24 1.452(6) . ? C23 H23 0.9300 . ? C26 C27 1.366(7) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C42 C43 1.356(7) . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C45 C46 1.461(6) . ? C46 H46 0.9300 . ? C49 C491 1.477(6) . ? C49 C50 1.507(6) . ? C50 C501 1.487(6) . ? C53 C54 1.442(6) . ? C53 H53 0.9300 . ? C56 C57 1.360(7) . ? C56 H56 0.9300 . ? C57 H57 0.9300 . ? C141 H14A 0.9600 . ? C141 H14B 0.9600 . ? C141 H14C 0.9600 . ? C191 C196 1.389(7) . ? C191 C192 1.392(7) . ? C192 H192 0.9300 . ? C194 C195 1.377(9) . ? C194 H194 0.9300 . ? C195 C196 1.395(7) . ? C195 H195 0.9300 . ? C196 H196 0.9300 . ? C201 C206 1.390(7) . ? C201 C202 1.406(6) . ? C202 C203 1.386(7) . ? C202 H202 0.9300 . ? C203 C204 1.405(8) . ? C203 H203 0.9300 . ? C204 C205 1.391(8) . ? C204 H204 0.9300 . ? C205 C206 1.393(7) . ? C205 H205 0.9300 . ? C206 H206 0.9300 . ? C251 H25A 0.9600 . ? C251 H25B 0.9600 . ? C251 H25C 0.9600 . ? C441 H44A 0.9600 . ? C441 H44B 0.9600 . ? C441 H44C 0.9600 . ? C491 C492 1.394(6) . ? C491 C496 1.406(6) . ? C492 C493 1.394(7) . ? C492 H492 0.9300 . ? C493 C494 1.371(8) . ? C493 H493 0.9300 . ? C494 C495 1.376(8) . ? C494 H494 0.9300 . ? C495 C496 1.379(7) . ? C495 H495 0.9300 . ? C496 H496 0.9300 . ? C501 C502 1.386(7) . ? C501 C506 1.391(6) . ? C502 C503 1.395(7) . ? C502 H502 0.9300 . ? C503 C504 1.382(8) . ? C503 H503 0.9300 . ? C504 C505 1.378(8) . ? C504 H504 0.9300 . ? C505 C506 1.385(7) . ? C505 H505 0.9300 . ? C506 H506 0.9300 . ? C551 H55A 0.9600 . ? C551 H55B 0.9600 . ? C551 H55C 0.9600 . ? O71 Cl7 1.449(5) . ? O72 Cl7 1.411(5) . ? O73 Cl7 1.438(4) . ? O74 Cl7 1.440(4) . ? O81 Cl8 1.402(5) . ? O82 Cl8 1.423(5) . ? O83 Cl8 1.459(6) . ? 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 N58 Ag1 N11 131.86(14) . . ? N58 Ag1 N17 147.85(13) . . ? N11 Ag1 N17 69.95(13) . . ? N28 Ag2 N41 164.63(14) . . ? C15 N11 C12 105.9(4) . . ? C15 N11 Ag1 115.4(3) . . ? C12 N11 Ag1 137.5(3) . . ? C15 N14 C13 107.0(4) . . ? C15 N14 C141 128.3(4) . . ? C13 N14 C141 124.5(4) . . ? C16 N17 N18 114.3(4) . . ? C16 N17 Ag1 108.1(3) . . ? N18 N17 Ag1 130.3(3) . . ? C19 N18 N17 115.1(4) . . ? C20 N21 N22 114.0(4) . . ? C23 N22 N21 109.8(4) . . ? C24 N25 C26 106.6(4) . . ? C24 N25 C251 127.9(4) . . ? C26 N25 C251 125.1(4) . . ? C24 N28 C27 106.2(4) . . ? C24 N28 Ag2 125.3(3) . . ? C27 N28 Ag2 127.2(3) . . ? C45 N41 C42 105.7(4) . . ? C45 N41 Ag2 119.3(3) . . ? C42 N41 Ag2 134.9(3) . . ? C45 N44 C43 106.9(4) . . ? C45 N44 C441 126.2(4) . . ? C43 N44 C441 126.9(4) . . ? C46 N47 N48 111.2(4) . . ? C49 N48 N47 114.6(4) . . ? C50 N51 N52 112.7(4) . . ? C53 N52 N51 111.1(4) . . ? C54 N55 C56 107.0(4) . . ? C54 N55 C551 126.8(4) . . ? C56 N55 C551 126.3(4) . . ? C54 N58 C57 106.3(4) . . ? C54 N58 Ag1 121.7(3) . . ? C57 N58 Ag1 131.3(3) . . ? C12 C13 N14 106.4(5) . . ? C12 C13 H13 126.8 . . ? N14 C13 H13 126.8 . . ? C194 C193 C192 120.4(6) . . ? C194 C193 H193 119.8 . . ? C192 C193 H193 119.8 . . ? N11 C12 C13 110.1(5) . . ? N11 C12 H12 125.0 . . ? C13 C12 H12 125.0 . . ? N11 C15 N14 110.6(4) . . ? N11 C15 C16 122.7(4) . . ? N14 C15 C16 126.7(4) . . ? N17 C16 C15 118.4(4) . . ? N17 C16 H16 120.8 . . ? C15 C16 H16 120.8 . . ? N18 C19 C191 119.1(4) . . ? N18 C19 C20 123.8(4) . . ? C191 C19 C20 116.8(4) . . ? N21 C20 C201 119.1(4) . . ? N21 C20 C19 123.5(4) . . ? C201 C20 C19 117.0(4) . . ? N22 C23 C24 121.0(4) . . ? N22 C23 H23 119.5 . . ? C24 C23 H23 119.5 . . ? N28 C24 N25 110.9(4) . . ? N28 C24 C23 124.8(4) . . ? N25 C24 C23 124.2(4) . . ? C27 C26 N25 106.8(4) . . ? C27 C26 H26 126.6 . . ? N25 C26 H26 126.6 . . ? C26 C27 N28 109.4(4) . . ? C26 C27 H27 125.3 . . ? N28 C27 H27 125.3 . . ? C43 C42 N41 110.1(4) . . ? C43 C42 H42 124.9 . . ? N41 C42 H42 124.9 . . ? C42 C43 N44 106.5(4) . . ? C42 C43 H43 126.7 . . ? N44 C43 H43 126.7 . . ? N41 C45 N44 110.7(4) . . ? N41 C45 C46 125.0(4) . . ? N44 C45 C46 124.3(4) . . ? N47 C46 C45 119.3(4) . . ? N47 C46 H46 120.3 . . ? C45 C46 H46 120.3 . . ? N48 C49 C491 118.0(4) . . ? N48 C49 C50 124.8(4) . . ? C491 C49 C50 117.2(4) . . ? N51 C50 C501 119.5(4) . . ? N51 C50 C49 122.5(4) . . ? C501 C50 C49 117.7(4) . . ? N52 C53 C54 118.8(4) . . ? N52 C53 H53 120.6 . . ? C54 C53 H53 120.6 . . ? N58 C54 N55 110.5(4) . . ? N58 C54 C53 125.4(4) . . ? N55 C54 C53 124.0(4) . . ? C57 C56 N55 106.9(4) . . ? C57 C56 H56 126.6 . . ? N55 C56 H56 126.6 . . ? C56 C57 N58 109.3(4) . . ? C56 C57 H57 125.4 . . ? N58 C57 H57 125.4 . . ? N14 C141 H14A 109.5 . . ? N14 C141 H14B 109.5 . . ? H14A C141 H14B 109.5 . . ? N14 C141 H14C 109.5 . . ? H14A C141 H14C 109.5 . . ? H14B C141 H14C 109.5 . . ? C196 C191 C192 118.7(5) . . ? C196 C191 C19 121.8(4) . . ? C192 C191 C19 119.5(4) . . ? C193 C192 C191 120.6(5) . . ? C193 C192 H192 119.7 . . ? C191 C192 H192 119.7 . . ? C195 C194 C193 119.4(5) . . ? C195 C194 H194 120.3 . . ? C193 C194 H194 120.3 . . ? C194 C195 C196 120.5(5) . . ? C194 C195 H195 119.7 . . ? C196 C195 H195 119.7 . . ? C191 C196 C195 120.4(5) . . ? C191 C196 H196 119.8 . . ? C195 C196 H196 119.8 . . ? C206 C201 C202 119.1(4) . . ? C206 C201 C20 121.0(4) . . ? C202 C201 C20 119.8(4) . . ? C203 C202 C201 120.2(5) . . ? C203 C202 H202 119.9 . . ? C201 C202 H202 119.9 . . ? C202 C203 C204 120.5(5) . . ? C202 C203 H203 119.7 . . ? C204 C203 H203 119.7 . . ? C205 C204 C203 119.0(5) . . ? C205 C204 H204 120.5 . . ? C203 C204 H204 120.5 . . ? C204 C205 C206 120.5(5) . . ? C204 C205 H205 119.7 . . ? C206 C205 H205 119.7 . . ? C201 C206 C205 120.6(5) . . ? C201 C206 H206 119.7 . . ? C205 C206 H206 119.7 . . ? N25 C251 H25A 109.5 . . ? N25 C251 H25B 109.5 . . ? H25A C251 H25B 109.5 . . ? N25 C251 H25C 109.5 . . ? H25A C251 H25C 109.5 . . ? H25B C251 H25C 109.5 . . ? N44 C441 H44A 109.5 . . ? N44 C441 H44B 109.5 . . ? H44A C441 H44B 109.5 . . ? N44 C441 H44C 109.5 . . ? H44A C441 H44C 109.5 . . ? H44B C441 H44C 109.5 . . ? C492 C491 C496 120.1(4) . . ? C492 C491 C49 120.0(4) . . ? C496 C491 C49 119.9(4) . . ? C493 C492 C491 119.3(5) . . ? C493 C492 H492 120.3 . . ? C491 C492 H492 120.3 . . ? C494 C493 C492 120.0(5) . . ? C494 C493 H493 120.0 . . ? C492 C493 H493 120.0 . . ? C493 C494 C495 120.9(5) . . ? C493 C494 H494 119.6 . . ? C495 C494 H494 119.6 . . ? C494 C495 C496 120.6(5) . . ? C494 C495 H495 119.7 . . ? C496 C495 H495 119.7 . . ? C495 C496 C491 119.0(4) . . ? C495 C496 H496 120.5 . . ? C491 C496 H496 120.5 . . ? C502 C501 C506 119.2(4) . . ? C502 C501 C50 121.0(4) . . ? C506 C501 C50 119.8(4) . . ? C501 C502 C503 120.6(5) . . ? C501 C502 H502 119.7 . . ? C503 C502 H502 119.7 . . ? C504 C503 C502 119.4(5) . . ? C504 C503 H503 120.3 . . ? C502 C503 H503 120.3 . . ? C505 C504 C503 120.2(5) . . ? C505 C504 H504 119.9 . . ? C503 C504 H504 119.9 . . ? C504 C505 C506 120.4(5) . . ? C504 C505 H505 119.8 . . ? C506 C505 H505 119.8 . . ? C505 C506 C501 120.1(5) . . ? C505 C506 H506 119.9 . . ? C501 C506 H506 119.9 . . ? N55 C551 H55A 109.5 . . ? N55 C551 H55B 109.5 . . ? H55A C551 H55B 109.5 . . ? N55 C551 H55C 109.5 . . ? H55A C551 H55C 109.5 . . ? H55B C551 H55C 109.5 . . ? O72 Cl7 O73 111.1(3) . . ? O72 Cl7 O74 110.3(3) . . ? O73 Cl7 O74 109.0(3) . . ? O72 Cl7 O71 110.4(4) . . ? O73 Cl7 O71 107.7(3) . . ? O74 Cl7 O71 108.4(3) . . ? O84 Cl8 O81 112.9(4) . . ? O84 Cl8 O82 111.3(3) . . ? O81 Cl8 O82 112.1(4) . . ? O84 Cl8 O83 111.7(6) . . ? O81 Cl8 O83 102.6(4) . . ? O82 Cl8 O83 105.7(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N58 Ag1 N11 C15 168.1(3) . . . . ? N17 Ag1 N11 C15 16.1(3) . . . . ? N58 Ag1 N11 C12 -26.3(6) . . . . ? N17 Ag1 N11 C12 -178.3(5) . . . . ? N58 Ag1 N17 C16 -159.2(3) . . . . ? N11 Ag1 N17 C16 -20.3(3) . . . . ? N58 Ag1 N17 N18 53.2(5) . . . . ? N11 Ag1 N17 N18 -167.9(4) . . . . ? C16 N17 N18 C19 145.5(4) . . . . ? Ag1 N17 N18 C19 -68.4(5) . . . . ? C20 N21 N22 C23 168.6(4) . . . . ? N41 Ag2 N28 C24 114.8(6) . . . . ? N41 Ag2 N28 C27 -50.9(7) . . . . ? N28 Ag2 N41 C45 159.3(5) . . . . ? N28 Ag2 N41 C42 -24.7(8) . . . . ? C46 N47 N48 C49 143.2(4) . . . . ? C50 N51 N52 C53 158.3(4) . . . . ? N11 Ag1 N58 C54 109.7(3) . . . . ? N17 Ag1 N58 C54 -126.3(3) . . . . ? N11 Ag1 N58 C57 -59.8(4) . . . . ? N17 Ag1 N58 C57 64.3(5) . . . . ? C15 N14 C13 C12 -0.5(6) . . . . ? C141 N14 C13 C12 175.5(5) . . . . ? C15 N11 C12 C13 0.4(6) . . . . ? Ag1 N11 C12 C13 -166.1(4) . . . . ? N14 C13 C12 N11 0.1(7) . . . . ? C12 N11 C15 N14 -0.7(5) . . . . ? Ag1 N11 C15 N14 169.3(3) . . . . ? C12 N11 C15 C16 177.5(4) . . . . ? Ag1 N11 C15 C16 -12.5(6) . . . . ? C13 N14 C15 N11 0.7(6) . . . . ? C141 N14 C15 N11 -175.0(5) . . . . ? C13 N14 C15 C16 -177.4(5) . . . . ? C141 N14 C15 C16 6.9(8) . . . . ? N18 N17 C16 C15 174.8(4) . . . . ? Ag1 N17 C16 C15 21.5(5) . . . . ? N11 C15 C16 N17 -8.8(7) . . . . ? N14 C15 C16 N17 169.1(4) . . . . ? N17 N18 C19 C191 176.2(4) . . . . ? N17 N18 C19 C20 -10.4(6) . . . . ? N22 N21 C20 C201 -174.7(4) . . . . ? N22 N21 C20 C19 -2.1(6) . . . . ? N18 C19 C20 N21 92.3(6) . . . . ? C191 C19 C20 N21 -94.2(5) . . . . ? N18 C19 C20 C201 -95.0(5) . . . . ? C191 C19 C20 C201 78.6(5) . . . . ? N21 N22 C23 C24 178.3(4) . . . . ? C27 N28 C24 N25 -0.7(5) . . . . ? Ag2 N28 C24 N25 -168.9(3) . . . . ? C27 N28 C24 C23 -177.9(4) . . . . ? Ag2 N28 C24 C23 13.9(6) . . . . ? C26 N25 C24 N28 0.3(5) . . . . ? C251 N25 C24 N28 174.2(4) . . . . ? C26 N25 C24 C23 177.6(4) . . . . ? C251 N25 C24 C23 -8.5(7) . . . . ? N22 C23 C24 N28 1.4(7) . . . . ? N22 C23 C24 N25 -175.5(4) . . . . ? C24 N25 C26 C27 0.2(5) . . . . ? C251 N25 C26 C27 -174.0(5) . . . . ? N25 C26 C27 N28 -0.6(6) . . . . ? C24 N28 C27 C26 0.8(5) . . . . ? Ag2 N28 C27 C26 168.7(3) . . . . ? C45 N41 C42 C43 0.3(5) . . . . ? Ag2 N41 C42 C43 -176.1(3) . . . . ? N41 C42 C43 N44 -0.1(5) . . . . ? C45 N44 C43 C42 -0.1(5) . . . . ? C441 N44 C43 C42 179.5(6) . . . . ? C42 N41 C45 N44 -0.4(5) . . . . ? Ag2 N41 C45 N44 176.7(3) . . . . ? C42 N41 C45 C46 177.8(4) . . . . ? Ag2 N41 C45 C46 -5.1(6) . . . . ? C43 N44 C45 N41 0.3(5) . . . . ? C441 N44 C45 N41 -179.3(6) . . . . ? C43 N44 C45 C46 -177.9(4) . . . . ? C441 N44 C45 C46 2.5(8) . . . . ? N48 N47 C46 C45 177.2(4) . . . . ? N41 C45 C46 N47 -16.7(7) . . . . ? N44 C45 C46 N47 161.3(5) . . . . ? N47 N48 C49 C491 -179.0(3) . . . . ? N47 N48 C49 C50 -2.1(6) . . . . ? N52 N51 C50 C501 -175.9(3) . . . . ? N52 N51 C50 C49 -2.2(6) . . . . ? N48 C49 C50 N51 88.8(5) . . . . ? C491 C49 C50 N51 -94.3(5) . . . . ? N48 C49 C50 C501 -97.4(5) . . . . ? C491 C49 C50 C501 79.5(5) . . . . ? N51 N52 C53 C54 178.2(4) . . . . ? C57 N58 C54 N55 0.2(5) . . . . ? Ag1 N58 C54 N55 -171.6(3) . . . . ? C57 N58 C54 C53 -178.8(4) . . . . ? Ag1 N58 C54 C53 9.5(6) . . . . ? C56 N55 C54 N58 0.1(5) . . . . ? C551 N55 C54 N58 179.1(4) . . . . ? C56 N55 C54 C53 179.1(4) . . . . ? C551 N55 C54 C53 -2.0(7) . . . . ? N52 C53 C54 N58 -2.6(7) . . . . ? N52 C53 C54 N55 178.6(4) . . . . ? C54 N55 C56 C57 -0.4(5) . . . . ? C551 N55 C56 C57 -179.3(5) . . . . ? N55 C56 C57 N58 0.5(5) . . . . ? C54 N58 C57 C56 -0.5(5) . . . . ? Ag1 N58 C57 C56 170.2(3) . . . . ? N18 C19 C191 C196 15.1(7) . . . . ? C20 C19 C191 C196 -158.8(4) . . . . ? N18 C19 C191 C192 -164.8(5) . . . . ? C20 C19 C191 C192 21.3(6) . . . . ? C194 C193 C192 C191 0.0(9) . . . . ? C196 C191 C192 C193 -1.4(8) . . . . ? C19 C191 C192 C193 178.5(5) . . . . ? C192 C193 C194 C195 0.4(9) . . . . ? C193 C194 C195 C196 0.5(8) . . . . ? C192 C191 C196 C195 2.3(7) . . . . ? C19 C191 C196 C195 -177.6(4) . . . . ? C194 C195 C196 C191 -1.9(8) . . . . ? N21 C20 C201 C206 171.8(4) . . . . ? C19 C20 C201 C206 -1.2(6) . . . . ? N21 C20 C201 C202 -5.0(6) . . . . ? C19 C20 C201 C202 -178.1(4) . . . . ? C206 C201 C202 C203 -4.1(7) . . . . ? C20 C201 C202 C203 172.8(4) . . . . ? C201 C202 C203 C204 2.5(7) . . . . ? C202 C203 C204 C205 0.9(8) . . . . ? C203 C204 C205 C206 -2.7(9) . . . . ? C202 C201 C206 C205 2.3(7) . . . . ? C20 C201 C206 C205 -174.6(5) . . . . ? C204 C205 C206 C201 1.1(9) . . . . ? N48 C49 C491 C492 -153.5(4) . . . . ? C50 C49 C491 C492 29.3(6) . . . . ? N48 C49 C491 C496 27.5(6) . . . . ? C50 C49 C491 C496 -149.7(4) . . . . ? C496 C491 C492 C493 -2.4(8) . . . . ? C49 C491 C492 C493 178.6(5) . . . . ? C491 C492 C493 C494 1.8(10) . . . . ? C492 C493 C494 C495 -0.5(11) . . . . ? C493 C494 C495 C496 -0.3(11) . . . . ? C494 C495 C496 C491 -0.2(8) . . . . ? C492 C491 C496 C495 1.6(7) . . . . ? C49 C491 C496 C495 -179.4(4) . . . . ? N51 C50 C501 C502 15.3(6) . . . . ? C49 C50 C501 C502 -158.7(4) . . . . ? N51 C50 C501 C506 -165.4(4) . . . . ? C49 C50 C501 C506 20.6(6) . . . . ? C506 C501 C502 C503 1.5(7) . . . . ? C50 C501 C502 C503 -179.2(4) . . . . ? C501 C502 C503 C504 -1.0(7) . . . . ? C502 C503 C504 C505 0.2(8) . . . . ? C503 C504 C505 C506 0.1(8) . . . . ? C504 C505 C506 C501 0.5(7) . . . . ? C502 C501 C506 C505 -1.3(7) . . . . ? C50 C501 C506 C505 179.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.921 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.921 _refine_diff_density_max 1.535 _refine_diff_density_min -1.266 _refine_diff_density_rms 0.115 _publ_section_references ; Oxford Diffraction Ltd, Crysalis Program (2005) Oxford Diffraction Ltd, Abspack Program (2005) Sheldrick, G.M. (1997) SHELXL program for crystallography refinement. University of Gottingen, Germany. Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands ; #===END