# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name _publ_author_address 'Guo Dong' ; Coordination Chemistry Institute and State Key Laboratory of Coordination Chemistry, Nanjing University,Nanjing,210093, People's Republic of China ; 'He Cheng' ; Coordination Chemistry Institute and State Key Laboratory of Coordination Chemistry, Nanjing University,Nanjing,210093, People's Republic of China ; 'Duan Chun-ying' ; Coordination Chemistry Institute and State Key Laboratory of Coordination Chemistry, Nanjing University,Nanjing,210093, People's Republic of China ; 'Qian Chun-qi' ; Coordination Chemistry Institute and State Key Laboratory of Coordination Chemistry, Nanjing University,Nanjing,210093, People's Republic of China ; 'Meng Qing-jin' ; Coordination Chemistry Institute and State Key Laboratory of Coordination Chemistry, Nanjing University,Nanjing,210093, People's Republic of China ; _publ_contact_author_name 'Dr. Duan Chun-ying' _publ_contact_author_address ; Coordination Chemistry Institute The State Key Laboratory of Coordinaiton Chemistry Nanjing University , Nanjing 210093 P. R. China ; _publ_contact_author_email duancy@nju.edu.cn _publ_contact_author_fax '00 86 25 331 7761' _publ_contact_author_phone '00 86 25 359 7006' _publ_requested_journal 'New. J. Chem.' _publ_requested_category ? #=========================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; The Synthesis and Structural Characterisation of Helical Silver(I) Complexes with Short Bis(pyridylimine) Ligands ; #===================================================================== data_ligand_L _database_code_CSD 182818 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H14 N4' _chemical_formula_weight 238.29 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' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P21/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.5633(9) _cell_length_b 18.779(2) _cell_length_c 24.041(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.154(2) _cell_angle_gamma 90.00 _cell_volume 3843.9(7) _cell_formula_units_Z 12 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5116 _cell_measurement_theta_min 2.325 _cell_measurement_theta_max 23.708 _exptl_crystal_description prism _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.235 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1512 _exptl_absorpt_coefficient_mu 0.077 _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 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 19507 _diffrn_reflns_av_R_equivalents 0.0843 _diffrn_reflns_av_sigmaI/netI 0.0663 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 24.99 _reflns_number_total 6748 _reflns_number_gt 4016 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0103(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6748 _refine_ls_number_parameters 494 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0937 _refine_ls_R_factor_gt 0.0628 _refine_ls_wR_factor_ref 0.1675 _refine_ls_wR_factor_gt 0.1573 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _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 N1 N 0.0649(2) 0.29335(10) 0.32388(8) 0.0789(5) Uani 1 1 d . . . N2 N 0.2269(2) 0.41588(9) 0.23488(7) 0.0689(5) Uani 1 1 d . . . N3 N 0.37225(19) 0.44725(10) 0.23229(7) 0.0682(5) Uani 1 1 d . . . N4 N 0.5345(2) 0.61878(10) 0.22657(8) 0.0772(5) Uani 1 1 d . . . N5 N 0.0019(3) 0.41501(10) 0.45833(8) 0.0842(6) Uani 1 1 d . . . N6 N 0.2025(2) 0.53378(9) 0.37765(8) 0.0752(5) Uani 1 1 d . . . N7 N 0.3494(2) 0.56342(10) 0.37776(8) 0.0755(5) Uani 1 1 d . . . N8 N 0.5064(2) 0.73169(10) 0.35049(8) 0.0754(5) Uani 1 1 d . . . N9 N -0.3566(2) 1.24225(10) 0.49631(7) 0.0767(5) Uani 1 1 d . . . N10 N -0.1667(2) 1.10988(10) 0.42582(8) 0.0760(5) Uani 1 1 d . . . N11 N -0.0158(2) 1.08252(10) 0.42587(8) 0.0778(5) Uani 1 1 d . . . N12 N 0.1597(2) 0.91759(9) 0.40231(8) 0.0727(5) Uani 1 1 d . . . C1 C -0.0682(4) 0.25890(13) 0.32797(12) 0.0939(8) Uani 1 1 d . . . H1A H -0.0717 0.2280 0.3580 0.113 Uiso 1 1 calc R . . C2 C -0.1997(3) 0.26533(13) 0.29164(13) 0.0902(8) Uani 1 1 d . . . H2A H -0.2910 0.2407 0.2971 0.108 Uiso 1 1 calc R . . C3 C -0.1936(3) 0.30897(13) 0.24692(11) 0.0842(7) Uani 1 1 d . . . H3A H -0.2810 0.3144 0.2208 0.101 Uiso 1 1 calc R . . C4 C -0.0584(3) 0.34475(11) 0.24060(9) 0.0705(6) Uani 1 1 d . . . H4A H -0.0523 0.3744 0.2099 0.085 Uiso 1 1 calc R . . C5 C 0.0694(2) 0.33663(10) 0.28005(9) 0.0595(5) Uani 1 1 d . . . C6 C 0.2185(2) 0.37494(10) 0.27666(9) 0.0593(5) Uani 1 1 d . . . C7 C 0.3734(2) 0.51514(11) 0.22896(8) 0.0574(5) Uani 1 1 d . . . C8 C 0.5291(2) 0.54761(11) 0.22621(8) 0.0586(5) Uani 1 1 d . . . C9 C 0.6624(3) 0.50776(12) 0.22454(10) 0.0759(6) Uani 1 1 d . . . H9A H 0.6557 0.4583 0.2243 0.091 Uiso 1 1 calc R . . C10 C 0.8039(3) 0.53961(16) 0.22321(11) 0.0921(8) Uani 1 1 d . . . H10A H 0.8941 0.5125 0.2215 0.111 Uiso 1 1 calc R . . C11 C 0.8117(3) 0.61210(15) 0.22451(11) 0.0913(8) Uani 1 1 d . . . H11A H 0.9072 0.6357 0.2245 0.110 Uiso 1 1 calc R . . C12 C 0.6749(3) 0.64892(14) 0.22576(11) 0.0896(8) Uani 1 1 d . . . H12A H 0.6801 0.6984 0.2261 0.108 Uiso 1 1 calc R . . C13 C -0.1388(4) 0.38449(13) 0.45649(12) 0.0923(8) Uani 1 1 d . . . H13A H -0.1579 0.3552 0.4862 0.111 Uiso 1 1 calc R . . C14 C -0.2564(3) 0.39287(13) 0.41463(13) 0.0903(8) Uani 1 1 d . . . H14A H -0.3531 0.3708 0.4159 0.108 Uiso 1 1 calc R . . C15 C -0.2282(3) 0.43444(13) 0.37090(11) 0.0895(7) Uani 1 1 d . . . H15A H -0.3053 0.4407 0.3410 0.107 Uiso 1 1 calc R . . C16 C -0.0864(3) 0.46702(12) 0.37101(10) 0.0779(7) Uani 1 1 d . . . H16A H -0.0667 0.4966 0.3415 0.094 Uiso 1 1 calc R . . C17 C 0.0278(3) 0.45608(10) 0.41498(9) 0.0647(6) Uani 1 1 d . . . C18 C 0.1830(3) 0.49000(11) 0.41702(9) 0.0669(6) Uani 1 1 d . . . C19 C 0.3508(2) 0.63050(12) 0.36942(8) 0.0624(5) Uani 1 1 d . . . C20 C 0.5073(2) 0.66349(12) 0.36684(8) 0.0641(6) Uani 1 1 d . . . C21 C 0.6433(3) 0.62767(14) 0.38232(11) 0.0834(7) Uani 1 1 d . . . H21A H 0.6402 0.5801 0.3928 0.100 Uiso 1 1 calc R . . C22 C 0.7836(3) 0.66156(18) 0.38237(14) 0.1127(10) Uani 1 1 d . . . H22A H 0.8770 0.6380 0.3938 0.135 Uiso 1 1 calc R . . C23 C 0.7849(3) 0.73067(17) 0.36534(13) 0.1086(10) Uani 1 1 d . . . H23A H 0.8792 0.7550 0.3644 0.130 Uiso 1 1 calc R . . C24 C 0.6445(3) 0.76377(14) 0.34956(11) 0.0898(7) Uani 1 1 d . . . H24A H 0.6459 0.8109 0.3376 0.108 Uiso 1 1 calc R . . C25 C -0.4975(3) 1.27175(14) 0.49559(10) 0.0871(7) Uani 1 1 d . . . H25A H -0.5120 1.3051 0.5232 0.104 Uiso 1 1 calc R . . C26 C -0.6223(3) 1.25695(13) 0.45757(11) 0.0814(7) Uani 1 1 d . . . H26A H -0.7198 1.2778 0.4600 0.098 Uiso 1 1 calc R . . C27 C -0.5994(3) 1.21067(13) 0.41602(11) 0.0877(7) Uani 1 1 d . . . H27A H -0.6805 1.2000 0.3884 0.105 Uiso 1 1 calc R . . C28 C -0.4549(3) 1.17990(12) 0.41544(10) 0.0771(6) Uani 1 1 d . . . H28A H -0.4375 1.1479 0.3872 0.093 Uiso 1 1 calc R . . C29 C -0.3355(2) 1.19592(10) 0.45615(9) 0.0603(5) Uani 1 1 d . . . C30 C -0.1781(2) 1.16320(11) 0.45790(9) 0.0616(5) Uani 1 1 d . . . C31 C -0.0083(2) 1.01553(12) 0.41869(8) 0.0620(5) Uani 1 1 d . . . C33 C 0.2831(3) 1.02558(13) 0.43172(10) 0.0818(7) Uani 1 1 d . . . H33A H 0.2741 1.0729 0.4423 0.098 Uiso 1 1 calc R . . C32 C 0.1508(2) 0.98574(11) 0.41743(8) 0.0608(5) Uani 1 1 d . . . C34 C 0.4277(3) 0.99589(14) 0.43040(12) 0.0963(8) Uani 1 1 d . . . H34A H 0.5180 1.0227 0.4398 0.116 Uiso 1 1 calc R . . C35 C 0.4379(3) 0.92592(14) 0.41502(11) 0.0864(7) Uani 1 1 d . . . H35A H 0.5348 0.9041 0.4137 0.104 Uiso 1 1 calc R . . C36 C 0.3026(3) 0.88960(12) 0.40186(10) 0.0797(7) Uani 1 1 d . . . H36A H 0.3097 0.8420 0.3918 0.096 Uiso 1 1 calc R . . C101 C 0.3508(3) 0.36583(13) 0.32183(10) 0.0882(8) Uani 1 1 d . . . H10B H 0.3778 0.4112 0.3386 0.132 Uiso 1 1 calc R . . H10C H 0.4402 0.3465 0.3062 0.132 Uiso 1 1 calc R . . H10D H 0.3193 0.3340 0.3498 0.132 Uiso 1 1 calc R . . C102 C 0.2327(2) 0.56085(12) 0.22938(10) 0.0779(7) Uani 1 1 d . . . H10E H 0.1579 0.5488 0.1981 0.117 Uiso 1 1 calc R . . H10F H 0.2625 0.6099 0.2267 0.117 Uiso 1 1 calc R . . H10G H 0.1863 0.5534 0.2635 0.117 Uiso 1 1 calc R . . C103 C 0.3068(3) 0.47242(14) 0.46311(10) 0.0918(8) Uani 1 1 d . . . H10H H 0.4074 0.4717 0.4489 0.138 Uiso 1 1 calc R . . H10I H 0.2857 0.4265 0.4782 0.138 Uiso 1 1 calc R . . H10J H 0.3072 0.5077 0.4920 0.138 Uiso 1 1 calc R . . C104 C 0.2097(3) 0.67585(12) 0.36435(11) 0.0862(7) Uani 1 1 d . . . H10K H 0.1250 0.6513 0.3430 0.129 Uiso 1 1 calc R . . H10L H 0.2314 0.7194 0.3458 0.129 Uiso 1 1 calc R . . H10M H 0.1807 0.6864 0.4010 0.129 Uiso 1 1 calc R . . C105 C -0.0463(3) 1.19355(12) 0.49567(10) 0.0828(7) Uani 1 1 d . . . H10N H 0.0513 1.1747 0.4859 0.124 Uiso 1 1 calc R . . H10O H -0.0589 1.1811 0.5337 0.124 Uiso 1 1 calc R . . H10P H -0.0462 1.2444 0.4919 0.124 Uiso 1 1 calc R . . C106 C -0.1448(2) 0.96703(12) 0.41311(10) 0.0776(6) Uani 1 1 d . . . H10Q H -0.2363 0.9925 0.3974 0.116 Uiso 1 1 calc R . . H10R H -0.1621 0.9490 0.4493 0.116 Uiso 1 1 calc R . . H10S H -0.1247 0.9281 0.3890 0.116 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 N1 0.0825(14) 0.0679(11) 0.0874(14) 0.0136(10) 0.0149(11) -0.0028(11) N2 0.0580(11) 0.0681(11) 0.0790(12) 0.0068(10) 0.0005(9) -0.0136(9) N3 0.0513(11) 0.0686(12) 0.0844(12) 0.0078(9) 0.0063(9) -0.0080(9) N4 0.0695(13) 0.0717(12) 0.0885(13) 0.0096(10) 0.0002(10) -0.0120(11) N5 0.0915(16) 0.0719(12) 0.0866(14) 0.0101(11) -0.0021(11) -0.0084(12) N6 0.0628(12) 0.0696(11) 0.0886(13) 0.0095(10) -0.0132(10) -0.0076(10) N7 0.0614(12) 0.0707(12) 0.0908(13) 0.0081(10) -0.0085(10) -0.0009(10) N8 0.0656(13) 0.0747(12) 0.0870(13) 0.0037(10) 0.0136(10) -0.0019(11) N9 0.0776(14) 0.0863(13) 0.0659(11) -0.0015(10) 0.0066(10) 0.0151(11) N10 0.0622(12) 0.0739(12) 0.0906(14) -0.0053(10) 0.0021(10) 0.0107(10) N11 0.0581(12) 0.0754(13) 0.0996(14) -0.0084(11) 0.0073(10) 0.0089(10) N12 0.0624(12) 0.0700(12) 0.0861(13) -0.0011(10) 0.0099(10) 0.0070(10) C1 0.097(2) 0.0772(16) 0.113(2) 0.0187(15) 0.0334(18) -0.0093(17) C2 0.0791(19) 0.0678(15) 0.129(2) -0.0089(16) 0.0340(18) -0.0164(15) C3 0.0713(16) 0.0762(15) 0.1036(19) -0.0123(14) 0.0023(14) -0.0165(14) C4 0.0639(14) 0.0672(13) 0.0791(15) -0.0004(11) 0.0021(12) -0.0158(12) C5 0.0613(14) 0.0495(11) 0.0676(13) -0.0039(10) 0.0062(11) -0.0012(11) C6 0.0577(13) 0.0505(11) 0.0683(13) -0.0019(10) 0.0010(10) 0.0005(10) C7 0.0499(13) 0.0672(13) 0.0541(11) 0.0050(10) 0.0004(9) -0.0023(11) C8 0.0548(13) 0.0655(13) 0.0545(12) 0.0056(10) 0.0016(9) -0.0058(11) C9 0.0549(14) 0.0746(14) 0.0982(17) 0.0046(13) 0.0089(12) -0.0037(13) C10 0.0563(16) 0.103(2) 0.118(2) 0.0064(16) 0.0130(14) -0.0096(15) C11 0.0628(17) 0.108(2) 0.1026(19) 0.0138(16) 0.0049(14) -0.0231(16) C12 0.0780(18) 0.0759(16) 0.112(2) 0.0158(14) -0.0025(15) -0.0222(15) C13 0.100(2) 0.0751(16) 0.102(2) 0.0162(15) 0.0147(17) -0.0097(16) C14 0.0760(18) 0.0764(16) 0.117(2) -0.0016(16) 0.0031(17) -0.0131(14) C15 0.0788(18) 0.0868(17) 0.0983(19) 0.0033(15) -0.0125(14) -0.0151(15) C16 0.0732(16) 0.0762(15) 0.0805(16) 0.0087(12) -0.0098(13) -0.0104(13) C17 0.0710(15) 0.0504(11) 0.0704(14) -0.0033(11) -0.0024(11) 0.0007(11) C18 0.0691(15) 0.0566(12) 0.0714(14) -0.0037(11) -0.0085(11) 0.0060(11) C19 0.0515(13) 0.0723(14) 0.0619(13) 0.0006(10) -0.0004(10) 0.0012(11) C20 0.0596(14) 0.0711(14) 0.0614(13) -0.0019(11) 0.0054(10) 0.0037(12) C21 0.0542(15) 0.0830(16) 0.1136(19) 0.0064(14) 0.0120(13) 0.0077(13) C22 0.0615(18) 0.121(2) 0.156(3) 0.018(2) 0.0147(17) 0.0059(18) C23 0.0642(19) 0.118(2) 0.147(3) -0.001(2) 0.0281(17) -0.0125(18) C24 0.0800(18) 0.0830(16) 0.110(2) 0.0029(14) 0.0258(15) -0.0084(16) C25 0.0870(19) 0.0989(18) 0.0767(16) -0.0091(14) 0.0155(14) 0.0227(16) C26 0.0667(16) 0.0832(16) 0.0959(18) 0.0097(15) 0.0157(14) 0.0121(14) C27 0.0753(18) 0.0791(16) 0.1032(19) -0.0029(15) -0.0153(14) 0.0115(14) C28 0.0735(16) 0.0691(14) 0.0854(16) -0.0127(12) -0.0070(13) 0.0130(13) C29 0.0655(14) 0.0565(12) 0.0588(12) 0.0075(10) 0.0057(11) 0.0019(11) C30 0.0626(14) 0.0568(12) 0.0649(13) 0.0101(10) 0.0050(11) 0.0032(11) C31 0.0583(14) 0.0718(14) 0.0551(12) -0.0003(10) 0.0023(10) 0.0069(12) C33 0.0611(15) 0.0772(15) 0.1071(19) -0.0177(14) 0.0084(13) 0.0001(13) C32 0.0557(14) 0.0679(13) 0.0589(12) 0.0010(10) 0.0063(10) 0.0000(11) C34 0.0591(17) 0.0955(19) 0.134(2) -0.0188(17) 0.0110(15) -0.0025(15) C35 0.0603(16) 0.0894(18) 0.1104(19) -0.0026(15) 0.0137(14) 0.0076(15) C36 0.0766(17) 0.0664(14) 0.0971(17) -0.0041(12) 0.0138(14) 0.0101(14) C101 0.0707(16) 0.0884(17) 0.0999(18) 0.0214(14) -0.0169(14) -0.0076(14) C102 0.0583(14) 0.0799(15) 0.0942(17) 0.0059(13) 0.0021(12) 0.0007(12) C103 0.0841(18) 0.1013(18) 0.0849(17) 0.0086(14) -0.0140(14) 0.0052(15) C104 0.0588(15) 0.0757(15) 0.124(2) 0.0082(14) 0.0090(14) 0.0013(13) C105 0.0697(15) 0.0815(15) 0.0948(17) -0.0047(13) -0.0017(13) 0.0019(13) C106 0.0551(14) 0.0808(15) 0.0963(17) 0.0016(13) 0.0054(12) 0.0002(13) _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 N1 C1 1.323(3) . ? N1 C5 1.335(2) . ? N2 C6 1.273(2) . ? N2 N3 1.384(2) . ? N3 C7 1.278(2) . ? N4 C12 1.331(3) . ? N4 C8 1.337(3) . ? N5 C13 1.331(3) . ? N5 C17 1.334(3) . ? N6 C18 1.278(3) . ? N6 N7 1.376(2) . ? N7 C19 1.276(3) . ? N8 C24 1.329(3) . ? N8 C20 1.340(3) . ? N9 C25 1.326(3) . ? N9 C29 1.326(2) . ? N10 C30 1.274(2) . ? N10 N11 1.390(2) . ? N11 C31 1.272(3) . ? N12 C36 1.333(3) . ? N12 C32 1.335(2) . ? C1 C2 1.354(4) . ? C1 H1A 0.9300 . ? C2 C3 1.357(3) . ? C2 H2A 0.9300 . ? C3 C4 1.361(3) . ? C3 H3A 0.9300 . ? C4 C5 1.377(3) . ? C4 H4A 0.9300 . ? C5 C6 1.476(3) . ? C6 C101 1.492(3) . ? C7 C8 1.474(3) . ? C7 C102 1.480(3) . ? C8 C9 1.369(3) . ? C9 C10 1.355(3) . ? C9 H9A 0.9300 . ? C10 C11 1.363(3) . ? C10 H10A 0.9300 . ? C11 C12 1.363(3) . ? C11 H11A 0.9300 . ? C12 H12A 0.9300 . ? C13 C14 1.354(3) . ? C13 H13A 0.9300 . ? C14 C15 1.352(3) . ? C14 H14A 0.9300 . ? C15 C16 1.360(3) . ? C15 H15A 0.9300 . ? C16 C17 1.377(3) . ? C16 H16A 0.9300 . ? C17 C18 1.470(3) . ? C18 C103 1.486(3) . ? C19 C104 1.473(3) . ? C19 C20 1.483(3) . ? C20 C21 1.362(3) . ? C21 C22 1.359(3) . ? C21 H21A 0.9300 . ? C22 C23 1.361(4) . ? C22 H22A 0.9300 . ? C23 C24 1.370(4) . ? C23 H23A 0.9300 . ? C24 H24A 0.9300 . ? C25 C26 1.358(3) . ? C25 H25A 0.9300 . ? C26 C27 1.354(3) . ? C26 H26A 0.9300 . ? C27 C28 1.367(3) . ? C27 H27A 0.9300 . ? C28 C29 1.371(3) . ? C28 H28A 0.9300 . ? C29 C30 1.478(3) . ? C30 C105 1.484(3) . ? C31 C106 1.476(3) . ? C31 C32 1.476(3) . ? C33 C34 1.361(3) . ? C33 C32 1.370(3) . ? C33 H33A 0.9300 . ? C34 C35 1.370(3) . ? C34 H34A 0.9300 . ? C35 C36 1.352(3) . ? C35 H35A 0.9300 . ? C36 H36A 0.9300 . ? C101 H10B 0.9600 . ? C101 H10C 0.9600 . ? C101 H10D 0.9600 . ? C102 H10E 0.9600 . ? C102 H10F 0.9600 . ? C102 H10G 0.9600 . ? C103 H10H 0.9600 . ? C103 H10I 0.9600 . ? C103 H10J 0.9600 . ? C104 H10K 0.9600 . ? C104 H10L 0.9600 . ? C104 H10M 0.9600 . ? C105 H10N 0.9600 . ? C105 H10O 0.9600 . ? C105 H10P 0.9600 . ? C106 H10Q 0.9600 . ? C106 H10R 0.9600 . ? C106 H10S 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C5 117.0(2) . . ? C6 N2 N3 114.81(17) . . ? C7 N3 N2 116.12(17) . . ? C12 N4 C8 117.1(2) . . ? C13 N5 C17 116.7(2) . . ? C18 N6 N7 116.77(18) . . ? C19 N7 N6 115.03(18) . . ? C24 N8 C20 117.5(2) . . ? C25 N9 C29 117.3(2) . . ? C30 N10 N11 114.95(19) . . ? C31 N11 N10 115.18(19) . . ? C36 N12 C32 117.4(2) . . ? N1 C1 C2 124.9(2) . . ? N1 C1 H1A 117.6 . . ? C2 C1 H1A 117.6 . . ? C1 C2 C3 117.7(2) . . ? C1 C2 H2A 121.2 . . ? C3 C2 H2A 121.2 . . ? C2 C3 C4 119.5(2) . . ? C2 C3 H3A 120.3 . . ? C4 C3 H3A 120.3 . . ? C3 C4 C5 119.4(2) . . ? C3 C4 H4A 120.3 . . ? C5 C4 H4A 120.3 . . ? N1 C5 C4 121.5(2) . . ? N1 C5 C6 116.04(19) . . ? C4 C5 C6 122.42(19) . . ? N2 C6 C5 117.42(18) . . ? N2 C6 C101 122.73(19) . . ? C5 C6 C101 119.84(18) . . ? N3 C7 C8 115.38(18) . . ? N3 C7 C102 124.51(19) . . ? C8 C7 C102 120.09(18) . . ? N4 C8 C9 121.2(2) . . ? N4 C8 C7 116.36(19) . . ? C9 C8 C7 122.43(19) . . ? C10 C9 C8 120.7(2) . . ? C10 C9 H9A 119.7 . . ? C8 C9 H9A 119.7 . . ? C9 C10 C11 118.8(3) . . ? C9 C10 H10A 120.6 . . ? C11 C10 H10A 120.6 . . ? C12 C11 C10 117.9(2) . . ? C12 C11 H11A 121.1 . . ? C10 C11 H11A 121.1 . . ? N4 C12 C11 124.4(2) . . ? N4 C12 H12A 117.8 . . ? C11 C12 H12A 117.8 . . ? N5 C13 C14 125.0(2) . . ? N5 C13 H13A 117.5 . . ? C14 C13 H13A 117.5 . . ? C15 C14 C13 117.7(2) . . ? C15 C14 H14A 121.1 . . ? C13 C14 H14A 121.1 . . ? C14 C15 C16 119.5(2) . . ? C14 C15 H15A 120.3 . . ? C16 C15 H15A 120.3 . . ? C15 C16 C17 119.7(2) . . ? C15 C16 H16A 120.1 . . ? C17 C16 H16A 120.1 . . ? N5 C17 C16 121.5(2) . . ? N5 C17 C18 116.8(2) . . ? C16 C17 C18 121.8(2) . . ? N6 C18 C17 116.30(19) . . ? N6 C18 C103 123.8(2) . . ? C17 C18 C103 119.9(2) . . ? N7 C19 C104 124.2(2) . . ? N7 C19 C20 116.3(2) . . ? C104 C19 C20 119.46(19) . . ? N8 C20 C21 122.0(2) . . ? N8 C20 C19 115.80(19) . . ? C21 C20 C19 122.2(2) . . ? C22 C21 C20 119.9(2) . . ? C22 C21 H21A 120.0 . . ? C20 C21 H21A 120.0 . . ? C21 C22 C23 118.8(3) . . ? C21 C22 H22A 120.6 . . ? C23 C22 H22A 120.6 . . ? C22 C23 C24 118.7(3) . . ? C22 C23 H23A 120.6 . . ? C24 C23 H23A 120.6 . . ? N8 C24 C23 123.0(2) . . ? N8 C24 H24A 118.5 . . ? C23 C24 H24A 118.5 . . ? N9 C25 C26 124.9(2) . . ? N9 C25 H25A 117.5 . . ? C26 C25 H25A 117.5 . . ? C27 C26 C25 117.6(2) . . ? C27 C26 H26A 121.2 . . ? C25 C26 H26A 121.2 . . ? C26 C27 C28 118.8(2) . . ? C26 C27 H27A 120.6 . . ? C28 C27 H27A 120.6 . . ? C27 C28 C29 120.4(2) . . ? C27 C28 H28A 119.8 . . ? C29 C28 H28A 119.8 . . ? N9 C29 C28 121.0(2) . . ? N9 C29 C30 116.55(19) . . ? C28 C29 C30 122.49(19) . . ? N10 C30 C29 116.0(2) . . ? N10 C30 C105 124.7(2) . . ? C29 C30 C105 119.27(19) . . ? N11 C31 C106 124.8(2) . . ? N11 C31 C32 115.9(2) . . ? C106 C31 C32 119.19(19) . . ? C34 C33 C32 120.0(2) . . ? C34 C33 H33A 120.0 . . ? C32 C33 H33A 120.0 . . ? N12 C32 C33 121.5(2) . . ? N12 C32 C31 116.7(2) . . ? C33 C32 C31 121.9(2) . . ? C33 C34 C35 118.9(2) . . ? C33 C34 H34A 120.5 . . ? C35 C34 H34A 120.5 . . ? C36 C35 C34 118.0(2) . . ? C36 C35 H35A 121.0 . . ? C34 C35 H35A 121.0 . . ? N12 C36 C35 124.3(2) . . ? N12 C36 H36A 117.9 . . ? C35 C36 H36A 117.9 . . ? C6 C101 H10B 109.5 . . ? C6 C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C6 C101 H10D 109.5 . . ? H10B C101 H10D 109.5 . . ? H10C C101 H10D 109.5 . . ? C7 C102 H10E 109.5 . . ? C7 C102 H10F 109.5 . . ? H10E C102 H10F 109.5 . . ? C7 C102 H10G 109.5 . . ? H10E C102 H10G 109.5 . . ? H10F C102 H10G 109.5 . . ? C18 C103 H10H 109.5 . . ? C18 C103 H10I 109.5 . . ? H10H C103 H10I 109.5 . . ? C18 C103 H10J 109.5 . . ? H10H C103 H10J 109.5 . . ? H10I C103 H10J 109.5 . . ? C19 C104 H10K 109.5 . . ? C19 C104 H10L 109.5 . . ? H10K C104 H10L 109.5 . . ? C19 C104 H10M 109.5 . . ? H10K C104 H10M 109.5 . . ? H10L C104 H10M 109.5 . . ? C30 C105 H10N 109.5 . . ? C30 C105 H10O 109.5 . . ? H10N C105 H10O 109.5 . . ? C30 C105 H10P 109.5 . . ? H10N C105 H10P 109.5 . . ? H10O C105 H10P 109.5 . . ? C31 C106 H10Q 109.5 . . ? C31 C106 H10R 109.5 . . ? H10Q C106 H10R 109.5 . . ? C31 C106 H10S 109.5 . . ? H10Q C106 H10S 109.5 . . ? H10R C106 H10S 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 N2 N3 C7 -125.1(2) . . . . ? C18 N6 N7 C19 -134.3(2) . . . . ? C30 N10 N11 C31 147.0(2) . . . . ? C5 N1 C1 C2 -1.1(4) . . . . ? N1 C1 C2 C3 1.7(4) . . . . ? C1 C2 C3 C4 -0.7(4) . . . . ? C2 C3 C4 C5 -0.7(3) . . . . ? C1 N1 C5 C4 -0.4(3) . . . . ? C1 N1 C5 C6 179.48(19) . . . . ? C3 C4 C5 N1 1.3(3) . . . . ? C3 C4 C5 C6 -178.58(19) . . . . ? N3 N2 C6 C5 -176.55(16) . . . . ? N3 N2 C6 C101 4.7(3) . . . . ? N1 C5 C6 N2 179.09(18) . . . . ? C4 C5 C6 N2 -1.0(3) . . . . ? N1 C5 C6 C101 -2.1(3) . . . . ? C4 C5 C6 C101 177.8(2) . . . . ? N2 N3 C7 C8 -179.97(15) . . . . ? N2 N3 C7 C102 1.8(3) . . . . ? C12 N4 C8 C9 -0.6(3) . . . . ? C12 N4 C8 C7 178.09(18) . . . . ? N3 C7 C8 N4 -175.59(18) . . . . ? C102 C7 C8 N4 2.7(3) . . . . ? N3 C7 C8 C9 3.1(3) . . . . ? C102 C7 C8 C9 -178.6(2) . . . . ? N4 C8 C9 C10 0.0(3) . . . . ? C7 C8 C9 C10 -178.6(2) . . . . ? C8 C9 C10 C11 1.1(4) . . . . ? C9 C10 C11 C12 -1.5(4) . . . . ? C8 N4 C12 C11 0.1(4) . . . . ? C10 C11 C12 N4 0.9(4) . . . . ? C17 N5 C13 C14 -0.9(4) . . . . ? N5 C13 C14 C15 1.1(4) . . . . ? C13 C14 C15 C16 -1.3(4) . . . . ? C14 C15 C16 C17 1.4(4) . . . . ? C13 N5 C17 C16 0.9(3) . . . . ? C13 N5 C17 C18 179.8(2) . . . . ? C15 C16 C17 N5 -1.2(4) . . . . ? C15 C16 C17 C18 179.9(2) . . . . ? N7 N6 C18 C17 -177.18(17) . . . . ? N7 N6 C18 C103 2.6(3) . . . . ? N5 C17 C18 N6 -174.47(19) . . . . ? C16 C17 C18 N6 4.4(3) . . . . ? N5 C17 C18 C103 5.7(3) . . . . ? C16 C17 C18 C103 -175.4(2) . . . . ? N6 N7 C19 C104 4.7(3) . . . . ? N6 N7 C19 C20 -177.43(17) . . . . ? C24 N8 C20 C21 0.3(3) . . . . ? C24 N8 C20 C19 177.70(19) . . . . ? N7 C19 C20 N8 171.13(19) . . . . ? C104 C19 C20 N8 -10.9(3) . . . . ? N7 C19 C20 C21 -11.5(3) . . . . ? C104 C19 C20 C21 166.5(2) . . . . ? N8 C20 C21 C22 1.2(4) . . . . ? C19 C20 C21 C22 -176.1(2) . . . . ? C20 C21 C22 C23 -1.7(4) . . . . ? C21 C22 C23 C24 0.9(5) . . . . ? C20 N8 C24 C23 -1.2(4) . . . . ? C22 C23 C24 N8 0.5(4) . . . . ? C29 N9 C25 C26 1.4(4) . . . . ? N9 C25 C26 C27 -2.7(4) . . . . ? C25 C26 C27 C28 2.0(4) . . . . ? C26 C27 C28 C29 -0.2(4) . . . . ? C25 N9 C29 C28 0.5(3) . . . . ? C25 N9 C29 C30 -179.54(19) . . . . ? C27 C28 C29 N9 -1.1(3) . . . . ? C27 C28 C29 C30 179.0(2) . . . . ? N11 N10 C30 C29 176.55(17) . . . . ? N11 N10 C30 C105 -3.3(3) . . . . ? N9 C29 C30 N10 167.70(18) . . . . ? C28 C29 C30 N10 -12.3(3) . . . . ? N9 C29 C30 C105 -12.5(3) . . . . ? C28 C29 C30 C105 167.5(2) . . . . ? N10 N11 C31 C106 -2.8(3) . . . . ? N10 N11 C31 C32 178.75(16) . . . . ? C36 N12 C32 C33 0.3(3) . . . . ? C36 N12 C32 C31 -178.92(18) . . . . ? C34 C33 C32 N12 0.4(4) . . . . ? C34 C33 C32 C31 179.5(2) . . . . ? N11 C31 C32 N12 -171.04(19) . . . . ? C106 C31 C32 N12 10.4(3) . . . . ? N11 C31 C32 C33 9.8(3) . . . . ? C106 C31 C32 C33 -168.8(2) . . . . ? C32 C33 C34 C35 -0.5(4) . . . . ? C33 C34 C35 C36 0.0(4) . . . . ? C32 N12 C36 C35 -0.8(3) . . . . ? C34 C35 C36 N12 0.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.197 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.043 ################################################## ###### END OF CIF FOR LIGAND l ####### ################################################## data_complex_1 _database_code_CSD 182820 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H28 Ag2 Cl2 N8 O8' _chemical_formula_weight 891.22 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' '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' _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 8.6444(17) _cell_length_b 13.663(3) _cell_length_c 14.079(3) _cell_angle_alpha 90.29(3) _cell_angle_beta 104.04(3) _cell_angle_gamma 107.57(3) _cell_volume 1532.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1576 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 13.26 _exptl_crystal_description prism _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.932 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 1.518 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.7378 _exptl_absorpt_correction_T_max 0.8591 _exptl_absorpt_process_details 'SADABS 1997' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 29405 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.53 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5391 _reflns_number_gt 4423 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0475P)^2^+0.8216P] 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 0.0064(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5391 _refine_ls_number_parameters 438 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0434 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0820 _refine_ls_wR_factor_gt 0.0771 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.76431(4) 0.08100(2) 0.26911(2) 0.04905(11) Uani 1 1 d . . . Ag2 Ag 0.92662(4) 0.44968(2) 0.231396(19) 0.04672(11) Uani 1 1 d . . . N1 N 0.4784(4) 0.0404(2) 0.21648(19) 0.0411(7) Uani 1 1 d . . . N2 N 0.6907(4) 0.1936(2) 0.14975(19) 0.0401(6) Uani 1 1 d . . . N3 N 0.8092(4) 0.2812(2) 0.13438(19) 0.0399(6) Uani 1 1 d . . . N4 N 1.0735(3) 0.4450(2) 0.12586(18) 0.0378(6) Uani 1 1 d . . . N5 N 1.0057(3) 0.0878(2) 0.37496(18) 0.0380(6) Uani 1 1 d . . . N6 N 0.8865(4) 0.2499(2) 0.36644(19) 0.0387(6) Uani 1 1 d . . . N7 N 0.8380(4) 0.3377(2) 0.34882(19) 0.0389(6) Uani 1 1 d . . . N8 N 0.7266(3) 0.4945(2) 0.28420(19) 0.0395(6) Uani 1 1 d . . . C1 C 0.3680(5) -0.0441(3) 0.2357(2) 0.0474(8) Uani 1 1 d . . . H1A H 0.4093 -0.0915 0.2723 0.057 Uiso 1 1 calc R . . C2 C 0.1967(5) -0.0654(3) 0.2045(3) 0.0508(9) Uani 1 1 d . . . H2A H 0.1248 -0.1255 0.2197 0.061 Uiso 1 1 calc R . . C3 C 0.1357(5) 0.0019(3) 0.1519(3) 0.0586(10) Uani 1 1 d . . . H3A H 0.0206 -0.0097 0.1302 0.070 Uiso 1 1 calc R . . C4 C 0.2481(5) 0.0887(3) 0.1308(3) 0.0536(9) Uani 1 1 d . . . H4A H 0.2084 0.1363 0.0936 0.064 Uiso 1 1 calc R . . C5 C 0.4180(4) 0.1065(3) 0.1638(2) 0.0387(7) Uani 1 1 d . . . C6 C 0.5414(4) 0.1983(3) 0.1410(2) 0.0396(8) Uani 1 1 d . . . C101 C 0.4855(5) 0.2882(3) 0.1080(3) 0.0472(8) Uani 1 1 d . . . H10A H 0.5818 0.3480 0.1144 0.071 Uiso 1 1 calc R . . H10B H 0.4164 0.3005 0.1479 0.071 Uiso 1 1 calc R . . H10C H 0.4222 0.2741 0.0406 0.071 Uiso 1 1 calc R . . C102 C 0.8423(5) 0.1726(3) 0.0161(3) 0.0603(11) Uani 1 1 d . . . H10D H 0.7935 0.1168 0.0516 0.090 Uiso 1 1 calc R . . H10E H 0.9409 0.1636 0.0023 0.090 Uiso 1 1 calc R . . H10F H 0.7626 0.1732 -0.0446 0.090 Uiso 1 1 calc R . . C7 C 0.8881(4) 0.2704(3) 0.0753(2) 0.0379(7) Uani 1 1 d . . . C8 C 1.0282(4) 0.3616(2) 0.0654(2) 0.0347(7) Uani 1 1 d . . . C9 C 1.1082(5) 0.3611(3) -0.0032(2) 0.0466(9) Uani 1 1 d . . . H9A H 1.0758 0.3035 -0.0477 0.056 Uiso 1 1 calc R . . C10 C 1.2405(5) 0.4464(3) -0.0090(3) 0.0540(10) Uani 1 1 d . . . H10G H 1.2974 0.4450 -0.0570 0.065 Uiso 1 1 calc R . . C11 C 1.2879(5) 0.5302(3) 0.0525(3) 0.0493(9) Uani 1 1 d . . . H11A H 1.3773 0.5877 0.0494 0.059 Uiso 1 1 calc R . . C12 C 1.2002(4) 0.5273(3) 0.1189(2) 0.0434(8) Uani 1 1 d . . . H12A H 1.2284 0.5852 0.1623 0.052 Uiso 1 1 calc R . . C13 C 1.0598(5) 0.0058(3) 0.3861(2) 0.0435(8) Uani 1 1 d . . . H13A H 0.9982 -0.0532 0.3442 0.052 Uiso 1 1 calc R . . C14 C 1.1966(5) 0.0029(3) 0.4535(3) 0.0503(9) Uani 1 1 d . . . H14A H 1.2323 -0.0551 0.4571 0.060 Uiso 1 1 calc R . . C15 C 1.2798(5) 0.0871(3) 0.5154(3) 0.0544(10) Uani 1 1 d . . . H15A H 1.3742 0.0881 0.5647 0.065 Uiso 1 1 calc R . . C16 C 1.2254(5) 0.1722(3) 0.5061(3) 0.0482(9) Uani 1 1 d . . . H16A H 1.2836 0.2308 0.5492 0.058 Uiso 1 1 calc R . . C17 C 1.0891(4) 0.1717(2) 0.4354(2) 0.0359(7) Uani 1 1 d . . . C18 C 1.0291(4) 0.2635(2) 0.4223(2) 0.0354(7) Uani 1 1 d . . . C103 C 1.1338(5) 0.3645(3) 0.4749(3) 0.0476(8) Uani 1 1 d . . . H10H H 1.1096 0.4185 0.4366 0.071 Uiso 1 1 calc R . . H10I H 1.2502 0.3704 0.4849 0.071 Uiso 1 1 calc R . . H10J H 1.1095 0.3701 0.5374 0.071 Uiso 1 1 calc R . . C104 C 0.5815(5) 0.2462(3) 0.3952(3) 0.0552(10) Uani 1 1 d . . . H10K H 0.6172 0.1866 0.3910 0.083 Uiso 1 1 calc R . . H10L H 0.4684 0.2320 0.3558 0.083 Uiso 1 1 calc R . . H10M H 0.5862 0.2630 0.4624 0.083 Uiso 1 1 calc R . . C19 C 0.6939(4) 0.3345(3) 0.3587(2) 0.0406(8) Uani 1 1 d . . . C20 C 0.6431(4) 0.4275(3) 0.3349(2) 0.0386(7) Uani 1 1 d . . . C21 C 0.5141(5) 0.4465(3) 0.3652(3) 0.0517(9) Uani 1 1 d . . . H21A H 0.4536 0.3984 0.4001 0.062 Uiso 1 1 calc R . . C22 C 0.4733(5) 0.5353(3) 0.3448(3) 0.0585(10) Uani 1 1 d . . . H22A H 0.3862 0.5477 0.3656 0.070 Uiso 1 1 calc R . . C23 C 0.5603(5) 0.6026(3) 0.2950(3) 0.0520(9) Uani 1 1 d . . . H23A H 0.5364 0.6636 0.2802 0.062 Uiso 1 1 calc R . . C24 C 0.6861(5) 0.5801(3) 0.2661(2) 0.0450(8) Uani 1 1 d . . . H24A H 0.7475 0.6278 0.2315 0.054 Uiso 1 1 calc R . . Cl1 Cl 0.66522(11) -0.16237(7) 0.14360(7) 0.0479(2) Uani 1 1 d . . . O11 O 0.4971(4) -0.2229(3) 0.1206(3) 0.0945(11) Uani 1 1 d . . . O12 O 0.7139(5) -0.1331(3) 0.2391(2) 0.0970(12) Uani 1 1 d . . . O13 O 0.7633(5) -0.2208(3) 0.1220(3) 0.0971(12) Uani 1 1 d . . . O14 O 0.6840(6) -0.0742(3) 0.0955(3) 0.1119(14) Uani 1 1 d . . . Cl2 Cl 1.17039(12) 0.69672(6) 0.34904(7) 0.0471(2) Uani 1 1 d . . . O21 O 1.3439(4) 0.7519(3) 0.3639(3) 0.0870(10) Uani 1 1 d . . . O22 O 1.1519(4) 0.6054(2) 0.3964(3) 0.0757(9) Uani 1 1 d . . . O23 O 1.0853(5) 0.7576(2) 0.3799(2) 0.0809(10) Uani 1 1 d . . . O24 O 1.0979(5) 0.6685(3) 0.2537(2) 0.0873(10) 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 0.04795(19) 0.04259(18) 0.04697(17) -0.00084(12) -0.00310(13) 0.01228(13) Ag2 0.05550(19) 0.04257(17) 0.04558(17) -0.00091(12) 0.02528(13) 0.01069(13) N1 0.0453(17) 0.0376(16) 0.0347(14) 0.0018(12) 0.0085(13) 0.0063(13) N2 0.0434(17) 0.0370(15) 0.0353(14) -0.0010(12) 0.0101(12) 0.0059(13) N3 0.0451(17) 0.0362(15) 0.0358(14) 0.0017(11) 0.0148(13) 0.0055(13) N4 0.0389(16) 0.0418(16) 0.0327(13) 0.0031(12) 0.0120(12) 0.0106(13) N5 0.0425(16) 0.0392(16) 0.0313(13) 0.0008(11) 0.0074(12) 0.0129(13) N6 0.0461(17) 0.0332(15) 0.0360(14) 0.0019(11) 0.0087(13) 0.0125(13) N7 0.0490(18) 0.0350(15) 0.0338(14) 0.0016(11) 0.0109(13) 0.0145(13) N8 0.0438(16) 0.0405(16) 0.0339(14) 0.0009(12) 0.0093(12) 0.0133(13) C1 0.055(2) 0.044(2) 0.0383(18) 0.0056(15) 0.0103(16) 0.0097(18) C2 0.055(2) 0.045(2) 0.045(2) 0.0011(17) 0.0201(18) 0.0002(18) C3 0.041(2) 0.063(3) 0.062(2) 0.003(2) 0.0110(19) 0.004(2) C4 0.041(2) 0.056(2) 0.056(2) 0.0116(18) 0.0044(18) 0.0100(18) C5 0.044(2) 0.0369(18) 0.0300(15) 0.0014(13) 0.0071(14) 0.0072(15) C6 0.047(2) 0.0390(18) 0.0278(15) 0.0024(13) 0.0067(14) 0.0079(16) C101 0.052(2) 0.044(2) 0.0411(18) 0.0095(15) 0.0070(16) 0.0128(17) C102 0.061(3) 0.053(2) 0.063(2) -0.0166(19) 0.019(2) 0.010(2) C7 0.0391(18) 0.0415(19) 0.0337(16) -0.0008(14) 0.0068(14) 0.0155(15) C8 0.0379(18) 0.0422(18) 0.0287(15) 0.0042(13) 0.0067(13) 0.0208(15) C9 0.053(2) 0.057(2) 0.0367(18) 0.0040(16) 0.0155(16) 0.0237(19) C10 0.058(2) 0.075(3) 0.0420(19) 0.0154(19) 0.0265(18) 0.029(2) C11 0.045(2) 0.054(2) 0.051(2) 0.0146(18) 0.0190(17) 0.0134(18) C12 0.042(2) 0.048(2) 0.0409(18) 0.0045(15) 0.0124(15) 0.0123(17) C13 0.051(2) 0.0387(19) 0.0417(18) 0.0003(14) 0.0120(16) 0.0150(16) C14 0.053(2) 0.048(2) 0.055(2) 0.0109(17) 0.0114(19) 0.0246(19) C15 0.047(2) 0.057(2) 0.051(2) 0.0085(19) -0.0006(18) 0.0160(19) C16 0.050(2) 0.043(2) 0.0429(19) 0.0027(15) 0.0020(17) 0.0083(17) C17 0.0371(18) 0.0352(17) 0.0323(16) 0.0027(13) 0.0101(14) 0.0058(14) C18 0.0410(19) 0.0353(17) 0.0291(15) 0.0014(13) 0.0135(15) 0.0072(15) C103 0.046(2) 0.0378(19) 0.053(2) 0.0006(16) 0.0100(17) 0.0064(16) C104 0.063(3) 0.053(2) 0.055(2) 0.0135(18) 0.026(2) 0.017(2) C19 0.049(2) 0.0417(19) 0.0291(16) -0.0003(13) 0.0096(15) 0.0112(16) C20 0.0397(19) 0.0425(19) 0.0321(16) -0.0005(14) 0.0074(14) 0.0122(15) C21 0.054(2) 0.060(2) 0.050(2) 0.0074(18) 0.0233(18) 0.0226(19) C22 0.058(3) 0.071(3) 0.059(2) 0.006(2) 0.018(2) 0.037(2) C23 0.060(2) 0.055(2) 0.045(2) 0.0017(17) 0.0064(18) 0.030(2) C24 0.054(2) 0.042(2) 0.0362(17) 0.0001(15) 0.0068(16) 0.0155(17) Cl1 0.0476(5) 0.0394(5) 0.0518(5) -0.0034(4) 0.0081(4) 0.0101(4) O11 0.056(2) 0.103(3) 0.093(2) -0.007(2) 0.0021(18) -0.0078(19) O12 0.109(3) 0.107(3) 0.0602(19) -0.0301(19) -0.0140(19) 0.041(2) O13 0.111(3) 0.112(3) 0.096(3) -0.006(2) 0.027(2) 0.074(2) O14 0.157(4) 0.083(3) 0.129(3) 0.059(2) 0.077(3) 0.053(3) Cl2 0.0548(5) 0.0351(4) 0.0537(5) 0.0019(4) 0.0218(4) 0.0111(4) O21 0.0549(19) 0.084(2) 0.100(2) 0.0281(19) 0.0168(18) -0.0078(17) O22 0.080(2) 0.0498(17) 0.110(2) 0.0347(17) 0.0424(19) 0.0248(16) O23 0.129(3) 0.0639(19) 0.079(2) 0.0061(16) 0.052(2) 0.052(2) O24 0.106(3) 0.090(2) 0.0538(18) -0.0186(16) 0.0223(18) 0.012(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N5 2.226(3) . ? Ag1 N1 2.290(3) . ? Ag1 N2 2.386(3) . ? Ag1 N6 2.473(3) . ? Ag2 N4 2.188(3) . ? Ag2 N8 2.275(3) . ? Ag2 N7 2.365(3) . ? Ag2 N3 2.466(3) . ? N1 C5 1.320(4) . ? N1 C1 1.334(4) . ? N2 C6 1.288(4) . ? N2 N3 1.378(4) . ? N3 C7 1.230(4) . ? N4 C8 1.318(4) . ? N4 C12 1.335(4) . ? N5 C17 1.324(4) . ? N5 C13 1.335(4) . ? N6 C18 1.250(4) . ? N6 N7 1.389(4) . ? N7 C19 1.275(4) . ? N8 C20 1.313(4) . ? N8 C24 1.328(4) . ? C1 C2 1.376(5) . ? C2 C3 1.335(6) . ? C3 C4 1.374(6) . ? C4 C5 1.373(5) . ? C5 C6 1.476(5) . ? C6 C101 1.487(5) . ? C102 C7 1.466(5) . ? C7 C8 1.486(5) . ? C8 C9 1.319(4) . ? C9 C10 1.383(5) . ? C10 C11 1.329(5) . ? C11 C12 1.333(5) . ? C13 C14 1.335(5) . ? C14 C15 1.337(5) . ? C15 C16 1.376(5) . ? C16 C17 1.343(5) . ? C17 C18 1.491(5) . ? C18 C103 1.477(5) . ? C104 C19 1.484(5) . ? C19 C20 1.481(5) . ? C20 C21 1.378(5) . ? C21 C22 1.375(5) . ? C22 C23 1.322(6) . ? C23 C24 1.363(5) . ? Cl1 O12 1.328(3) . ? Cl1 O14 1.371(3) . ? Cl1 O11 1.394(3) . ? Cl1 O13 1.407(3) . ? Cl2 O24 1.336(3) . ? Cl2 O23 1.393(3) . ? Cl2 O22 1.402(3) . ? Cl2 O21 1.424(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Ag1 N1 155.01(10) . . ? N5 Ag1 N2 132.24(10) . . ? N1 Ag1 N2 69.82(10) . . ? N5 Ag1 N6 70.00(10) . . ? N1 Ag1 N6 110.50(10) . . ? N2 Ag1 N6 78.47(9) . . ? N4 Ag2 N8 153.49(10) . . ? N4 Ag2 N7 133.40(10) . . ? N8 Ag2 N7 70.56(10) . . ? N4 Ag2 N3 70.66(10) . . ? N8 Ag2 N3 111.56(10) . . ? N7 Ag2 N3 78.09(9) . . ? C5 N1 C1 117.4(3) . . ? C5 N1 Ag1 117.4(2) . . ? C1 N1 Ag1 125.3(2) . . ? C6 N2 N3 117.1(3) . . ? C6 N2 Ag1 112.9(2) . . ? N3 N2 Ag1 121.2(2) . . ? C7 N3 N2 116.2(3) . . ? C7 N3 Ag2 113.7(2) . . ? N2 N3 Ag2 128.80(18) . . ? C8 N4 C12 120.6(3) . . ? C8 N4 Ag2 118.6(2) . . ? C12 N4 Ag2 120.6(2) . . ? C17 N5 C13 118.8(3) . . ? C17 N5 Ag1 119.2(2) . . ? C13 N5 Ag1 121.7(2) . . ? C18 N6 N7 116.1(3) . . ? C18 N6 Ag1 114.2(2) . . ? N7 N6 Ag1 127.5(2) . . ? C19 N7 N6 117.5(3) . . ? C19 N7 Ag2 113.3(2) . . ? N6 N7 Ag2 121.77(19) . . ? C20 N8 C24 118.4(3) . . ? C20 N8 Ag2 115.9(2) . . ? C24 N8 Ag2 125.7(2) . . ? N1 C1 C2 123.9(4) . . ? C3 C2 C1 118.7(4) . . ? C2 C3 C4 117.9(4) . . ? C5 C4 C3 121.1(4) . . ? N1 C5 C4 121.0(3) . . ? N1 C5 C6 116.8(3) . . ? C4 C5 C6 122.2(3) . . ? N2 C6 C5 116.7(3) . . ? N2 C6 C101 124.7(3) . . ? C5 C6 C101 118.6(3) . . ? N3 C7 C102 121.0(3) . . ? N3 C7 C8 117.0(3) . . ? C102 C7 C8 122.0(3) . . ? N4 C8 C9 119.0(3) . . ? N4 C8 C7 119.7(3) . . ? C9 C8 C7 121.3(3) . . ? C8 C9 C10 119.9(3) . . ? C11 C10 C9 121.4(3) . . ? C10 C11 C12 116.2(4) . . ? C11 C12 N4 122.9(3) . . ? N5 C13 C14 124.3(3) . . ? C13 C14 C15 116.9(3) . . ? C14 C15 C16 119.8(4) . . ? C17 C16 C15 120.7(3) . . ? N5 C17 C16 119.4(3) . . ? N5 C17 C18 118.7(3) . . ? C16 C17 C18 121.9(3) . . ? N6 C18 C103 122.4(3) . . ? N6 C18 C17 116.8(3) . . ? C103 C18 C17 120.8(3) . . ? N7 C19 C20 116.1(3) . . ? N7 C19 C104 124.0(3) . . ? C20 C19 C104 119.9(3) . . ? N8 C20 C21 119.5(3) . . ? N8 C20 C19 118.2(3) . . ? C21 C20 C19 122.3(3) . . ? C22 C21 C20 121.0(4) . . ? C23 C22 C21 118.7(4) . . ? C22 C23 C24 118.0(4) . . ? N8 C24 C23 124.3(4) . . ? O12 Cl1 O14 106.7(3) . . ? O12 Cl1 O11 108.4(3) . . ? O14 Cl1 O11 110.5(3) . . ? O12 Cl1 O13 109.1(2) . . ? O14 Cl1 O13 112.5(3) . . ? O11 Cl1 O13 109.6(2) . . ? O24 Cl2 O23 106.8(2) . . ? O24 Cl2 O22 106.3(2) . . ? O23 Cl2 O22 112.00(19) . . ? O24 Cl2 O21 110.6(2) . . ? O23 Cl2 O21 111.2(2) . . ? O22 Cl2 O21 109.8(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.415 _refine_diff_density_min -0.437 _refine_diff_density_rms 0.066 ################################################## ###### END OF CIF FOR COMPLEX 1 ####### ################################################## data_complex_2 _database_code_CSD 182821 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H28 Ag2 B2 F8 N8' _chemical_formula_weight 865.94 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' 'B' 'B' 0.0013 0.0007 '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' 'F' 'F' 0.0171 0.0103 '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' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.648(4) _cell_length_b 8.5664(6) _cell_length_c 18.328(7) _cell_angle_alpha 90.00 _cell_angle_beta 126.157(14) _cell_angle_gamma 90.00 _cell_volume 3251.3(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 7.30 _cell_measurement_theta_max 13.89 _exptl_crystal_description 'block' _exptl_crystal_colour 'pale-yellow' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.769 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1712 _exptl_absorpt_coefficient_mu 1.285 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.5675 _exptl_absorpt_correction_T_max 0.6836 _exptl_absorpt_process_details 'North et.al, 1968' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker P4' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 10.10_ _diffrn_reflns_number 3464 _diffrn_reflns_av_R_equivalents 0.0260 _diffrn_reflns_av_sigmaI/netI 0.0343 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2813 _reflns_number_gt 2170 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _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^)+(0.1035P)^2^+13.8889P] 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 0.0038(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2813 _refine_ls_number_parameters 220 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0817 _refine_ls_R_factor_gt 0.0658 _refine_ls_wR_factor_ref 0.1954 _refine_ls_wR_factor_gt 0.1805 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.10257(3) 0.57202(7) 0.27073(4) 0.0742(3) Uani 1 1 d . . . N1 N 0.1498(3) 0.7654(7) 0.3753(4) 0.0625(14) Uani 1 1 d . . . N2 N 0.0619(3) 0.5753(7) 0.3649(4) 0.0650(15) Uani 1 1 d . . . N3 N 0.0094(3) 0.4915(7) 0.3480(4) 0.0630(14) Uani 1 1 d . . . N4 N -0.1005(3) 0.3289(7) 0.2829(4) 0.0655(15) Uani 1 1 d . . . C1 C 0.1960(4) 0.8538(9) 0.3847(5) 0.0692(18) Uani 1 1 d . . . H1A H 0.2070 0.8385 0.3451 0.083 Uiso 1 1 calc R . . C2 C 0.2284(4) 0.9675(9) 0.4506(6) 0.077(2) Uani 1 1 d . . . H2A H 0.2595 1.0298 0.4541 0.093 Uiso 1 1 calc R . . C3 C 0.2134(4) 0.9856(10) 0.5102(6) 0.080(2) Uani 1 1 d . . . H3A H 0.2348 1.0599 0.5558 0.096 Uiso 1 1 calc R . . C4 C 0.1670(4) 0.8942(9) 0.5024(5) 0.073(2) Uani 1 1 d . . . H4A H 0.1572 0.9055 0.5436 0.088 Uiso 1 1 calc R . . C5 C 0.1344(3) 0.7855(8) 0.4346(4) 0.0603(16) Uani 1 1 d . . . C6 C 0.0829(4) 0.6852(8) 0.4231(5) 0.0607(16) Uani 1 1 d . . . C7 C 0.0152(3) 0.3425(9) 0.3575(5) 0.0632(17) Uani 1 1 d . . . C8 C -0.0424(3) 0.2551(8) 0.3326(5) 0.0633(17) Uani 1 1 d . . . C9 C -0.0386(4) 0.1044(9) 0.3611(6) 0.076(2) Uani 1 1 d . . . H9A H 0.0013 0.0542 0.3956 0.091 Uiso 1 1 calc R . . C10 C -0.0932(5) 0.0269(10) 0.3390(6) 0.086(2) Uani 1 1 d . . . H10A H -0.0906 -0.0767 0.3561 0.103 Uiso 1 1 calc R . . C11 C -0.1516(4) 0.1035(10) 0.2915(6) 0.078(2) Uani 1 1 d . . . H11A H -0.1888 0.0559 0.2785 0.094 Uiso 1 1 calc R . . C12 C -0.1525(4) 0.2546(10) 0.2640(5) 0.075(2) Uani 1 1 d . . . H12A H -0.1918 0.3069 0.2303 0.090 Uiso 1 1 calc R . . C101 C 0.0587(4) 0.7142(10) 0.4787(6) 0.077(2) Uani 1 1 d . . . H10B H 0.0130 0.6961 0.4427 0.116 Uiso 1 1 calc R . . H10C H 0.0676 0.8203 0.4996 0.116 Uiso 1 1 calc R . . H10D H 0.0800 0.6448 0.5297 0.116 Uiso 1 1 calc R . . C102 C 0.0774(4) 0.2580(11) 0.3939(6) 0.085(2) Uani 1 1 d . . . H10E H 0.1051 0.3231 0.3880 0.128 Uiso 1 1 calc R . . H10F H 0.0684 0.1631 0.3605 0.128 Uiso 1 1 calc R . . H10G H 0.0983 0.2336 0.4565 0.128 Uiso 1 1 calc R . . B1 B 0.1662(5) 0.6508(12) 0.1448(7) 0.076(2) Uani 1 1 d . . . F1 F 0.1003(3) 0.6568(7) 0.0996(5) 0.1132(19) Uani 1 1 d . . . F2 F 0.1952(4) 0.6438(9) 0.2360(4) 0.124(2) Uani 1 1 d . . . F3 F 0.1825(3) 0.5232(8) 0.1199(5) 0.122(2) Uani 1 1 d . . . F4 F 0.1868(3) 0.7828(8) 0.1273(5) 0.124(2) 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 0.0806(5) 0.0700(5) 0.0768(5) -0.0169(3) 0.0491(4) -0.0111(3) N1 0.067(3) 0.055(3) 0.059(3) -0.001(3) 0.034(3) -0.001(3) N2 0.072(4) 0.066(4) 0.068(4) -0.005(3) 0.047(3) -0.009(3) N3 0.063(3) 0.064(3) 0.059(3) 0.002(3) 0.034(3) -0.001(3) N4 0.069(4) 0.063(4) 0.067(3) 0.006(3) 0.041(3) 0.000(3) C1 0.078(5) 0.060(4) 0.072(4) 0.005(4) 0.045(4) -0.002(4) C2 0.083(5) 0.062(4) 0.090(6) -0.009(4) 0.053(5) -0.009(4) C3 0.086(6) 0.064(5) 0.087(5) -0.022(4) 0.049(5) -0.010(4) C4 0.083(5) 0.066(5) 0.072(5) -0.009(4) 0.047(4) 0.000(4) C5 0.066(4) 0.054(4) 0.055(4) 0.001(3) 0.033(3) 0.008(3) C6 0.070(4) 0.053(4) 0.057(4) 0.008(3) 0.037(3) 0.011(3) C7 0.060(4) 0.064(4) 0.054(4) 0.006(3) 0.027(3) 0.001(3) C8 0.068(4) 0.063(4) 0.061(4) 0.000(3) 0.039(4) -0.001(3) C9 0.075(5) 0.064(5) 0.081(5) 0.003(4) 0.042(4) -0.004(4) C10 0.100(7) 0.061(5) 0.096(6) 0.003(4) 0.057(5) -0.004(5) C11 0.080(5) 0.075(5) 0.075(5) -0.013(4) 0.043(4) -0.016(4) C12 0.075(5) 0.073(5) 0.067(4) -0.001(4) 0.037(4) -0.006(4) C101 0.088(5) 0.071(5) 0.089(5) -0.004(4) 0.061(5) -0.001(4) C102 0.082(6) 0.078(5) 0.085(6) 0.009(4) 0.043(5) 0.009(4) B1 0.083(6) 0.070(6) 0.089(6) -0.014(5) 0.058(5) -0.010(5) F1 0.079(3) 0.101(4) 0.157(5) -0.015(4) 0.068(4) -0.006(3) F2 0.138(6) 0.153(6) 0.091(4) -0.022(4) 0.074(4) -0.026(5) F3 0.114(5) 0.128(5) 0.139(5) -0.043(4) 0.081(4) 0.006(4) F4 0.103(4) 0.121(5) 0.130(5) 0.018(4) 0.059(4) -0.030(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.268(6) . ? Ag1 N4 2.291(6) 2 ? Ag1 N3 2.466(6) 2 ? Ag1 N2 2.489(6) . ? N1 C1 1.329(10) . ? N1 C5 1.368(9) . ? N2 C6 1.279(9) . ? N2 N3 1.391(9) . ? N3 C7 1.284(10) . ? N3 Ag1 2.466(6) 2 ? N4 C12 1.325(10) . ? N4 C8 1.360(9) . ? N4 Ag1 2.291(6) 2 ? C1 C2 1.384(11) . ? C2 C3 1.364(12) . ? C3 C4 1.361(12) . ? C4 C5 1.373(10) . ? C5 C6 1.484(11) . ? C6 C101 1.495(11) . ? C7 C8 1.467(10) . ? C7 C102 1.503(11) . ? C8 C9 1.375(10) . ? C9 C10 1.378(13) . ? C10 C11 1.376(13) . ? C11 C12 1.384(12) . ? B1 F3 1.344(11) . ? B1 F4 1.364(11) . ? B1 F2 1.372(12) . ? B1 F1 1.376(11) . ? 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 N1 Ag1 N4 153.2(2) . 2 ? N1 Ag1 N3 135.5(2) . 2 ? N4 Ag1 N3 69.3(2) 2 2 ? N1 Ag1 N2 68.8(2) . . ? N4 Ag1 N2 113.3(2) 2 . ? N3 Ag1 N2 82.5(2) 2 . ? C1 N1 C5 118.6(6) . . ? C1 N1 Ag1 121.1(5) . . ? C5 N1 Ag1 120.2(5) . . ? C6 N2 N3 116.2(6) . . ? C6 N2 Ag1 116.4(5) . . ? N3 N2 Ag1 125.9(4) . . ? C7 N3 N2 117.6(6) . . ? C7 N3 Ag1 112.3(5) . 2 ? N2 N3 Ag1 121.5(4) . 2 ? C12 N4 C8 119.2(6) . . ? C12 N4 Ag1 124.0(5) . 2 ? C8 N4 Ag1 116.6(5) . 2 ? N1 C1 C2 123.0(8) . . ? C3 C2 C1 118.1(8) . . ? C4 C3 C2 119.6(8) . . ? C3 C4 C5 120.8(8) . . ? N1 C5 C4 119.9(7) . . ? N1 C5 C6 117.7(6) . . ? C4 C5 C6 122.4(7) . . ? N2 C6 C5 116.5(6) . . ? N2 C6 C101 123.5(7) . . ? C5 C6 C101 120.1(6) . . ? N3 C7 C8 116.7(7) . . ? N3 C7 C102 123.2(7) . . ? C8 C7 C102 120.1(7) . . ? N4 C8 C9 119.7(7) . . ? N4 C8 C7 118.4(6) . . ? C9 C8 C7 121.9(7) . . ? C8 C9 C10 120.6(8) . . ? C11 C10 C9 119.7(8) . . ? C10 C11 C12 117.0(8) . . ? N4 C12 C11 123.8(8) . . ? F3 B1 F4 110.7(8) . . ? F3 B1 F2 108.9(9) . . ? F4 B1 F2 108.4(8) . . ? F3 B1 F1 110.1(8) . . ? F4 B1 F1 109.7(9) . . ? F2 B1 F1 109.0(8) . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.732 _refine_diff_density_min -1.280 _refine_diff_density_rms 0.106 ################################################## ###### END OF CIF FOR COMPLEX 2 ####### ################################################## data_complex_3 _database_code_CSD 182822 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H28 Ag2 N10 O6' _chemical_formula_weight 816.34 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' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.017(4) _cell_length_b 9.1800(18) _cell_length_c 17.192(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.25(3) _cell_angle_gamma 90.00 _cell_volume 3150.4(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 12.56 _exptl_crystal_description prism _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.721 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1632 _exptl_absorpt_coefficient_mu 1.301 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.7230 _exptl_absorpt_correction_T_max 0.8284 _exptl_absorpt_process_details 'North et.al, 1968' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker P4' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 5.10 _diffrn_reflns_number 5820 _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_sigmaI/netI 0.0269 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.46 _diffrn_reflns_theta_max 29.13 _reflns_number_total 4210 _reflns_number_gt 3118 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _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^)+(0.0543P)^2^+2.8130P] 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 4210 _refine_ls_number_parameters 210 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0578 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.1012 _refine_ls_wR_factor_gt 0.0899 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _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 0.398227(10) 0.50499(2) 0.164177(12) 0.04538(10) Uani 1 1 d . . . N1 N 0.40447(10) 0.7459(2) 0.11961(12) 0.0417(5) Uani 1 1 d . . . N2 N 0.51459(10) 0.5859(2) 0.15694(11) 0.0364(4) Uani 1 1 d . . . N3 N 0.56790(11) 0.5044(2) 0.18993(13) 0.0376(5) Uani 1 1 d . . . N4 N 0.65153(10) 0.3182(2) 0.26955(11) 0.0386(5) Uani 1 1 d . . . C1 C 0.35103(14) 0.8220(3) 0.09123(16) 0.0509(7) Uani 1 1 d . . . H1A H 0.3092 0.7777 0.0903 0.061 Uiso 1 1 calc R . . C2 C 0.35467(17) 0.9619(4) 0.0634(2) 0.0609(8) Uani 1 1 d . . . H2A H 0.3165 1.0103 0.0431 0.073 Uiso 1 1 calc R . . C3 C 0.4157(2) 1.0277(4) 0.0664(3) 0.0709(11) Uani 1 1 d . . . H3A H 0.4197 1.1234 0.0497 0.085 Uiso 1 1 calc R . . C4 C 0.47175(17) 0.9509(3) 0.0947(2) 0.0590(8) Uani 1 1 d . . . H4A H 0.5140 0.9935 0.0956 0.071 Uiso 1 1 calc R . . C5 C 0.46448(12) 0.8101(3) 0.12151(14) 0.0380(5) Uani 1 1 d . . . C6 C 0.52403(12) 0.7226(3) 0.15068(14) 0.0368(5) Uani 1 1 d . . . C7 C 0.58387(12) 0.3909(3) 0.15269(13) 0.0340(5) Uani 1 1 d . . . C8 C 0.63689(11) 0.2965(3) 0.19259(13) 0.0346(5) Uani 1 1 d . . . C9 C 0.66927(14) 0.1911(3) 0.15249(16) 0.0478(6) Uani 1 1 d . . . H9A H 0.6587 0.1781 0.0994 0.057 Uiso 1 1 calc R . . C10 C 0.71759(15) 0.1047(3) 0.19135(18) 0.0545(7) Uani 1 1 d . . . H10A H 0.7401 0.0339 0.1648 0.065 Uiso 1 1 calc R . . C11 C 0.73153(14) 0.1255(3) 0.26978(17) 0.0507(7) Uani 1 1 d . . . H11A H 0.7629 0.0674 0.2978 0.061 Uiso 1 1 calc R . . C12 C 0.69819(14) 0.2341(3) 0.30628(16) 0.0464(6) Uani 1 1 d . . . H12A H 0.7087 0.2497 0.3592 0.056 Uiso 1 1 calc R . . C101 C 0.59023(14) 0.7952(3) 0.16893(19) 0.0537(7) Uani 1 1 d . . . H10B H 0.6162 0.7396 0.2076 0.081 Uiso 1 1 calc R . . H10C H 0.5832 0.8916 0.1885 0.081 Uiso 1 1 calc R . . H10D H 0.6138 0.8012 0.1224 0.081 Uiso 1 1 calc R . . C102 C 0.55322(15) 0.3503(3) 0.07367(15) 0.0498(7) Uani 1 1 d . . . H10E H 0.5066 0.3757 0.0698 0.075 Uiso 1 1 calc R . . H10F H 0.5579 0.2473 0.0660 0.075 Uiso 1 1 calc R . . H10G H 0.5756 0.4018 0.0345 0.075 Uiso 1 1 calc R . . N5 N 0.32647(12) 0.4174(3) 0.00297(14) 0.0529(6) Uani 1 1 d . . . O1 O 0.38056(12) 0.3655(3) 0.02880(15) 0.0729(7) Uani 1 1 d . . . O2 O 0.29531(17) 0.4940(3) 0.0454(2) 0.0929(11) Uani 1 1 d . . . O3 O 0.30524(16) 0.3970(6) -0.06344(17) 0.1506(19) 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 0.04464(14) 0.04540(14) 0.04465(14) 0.00819(8) -0.00637(9) -0.00884(8) N1 0.0381(11) 0.0428(12) 0.0441(11) 0.0062(9) 0.0014(9) 0.0063(9) N2 0.0349(11) 0.0349(10) 0.0387(11) 0.0024(8) -0.0014(8) 0.0063(8) N3 0.0374(11) 0.0355(11) 0.0388(11) 0.0016(8) -0.0045(9) 0.0072(8) N4 0.0393(11) 0.0365(11) 0.0391(11) 0.0007(8) -0.0026(9) 0.0070(9) C1 0.0412(14) 0.0557(17) 0.0551(16) 0.0072(13) -0.0007(12) 0.0123(12) C2 0.058(2) 0.0582(18) 0.065(2) 0.0075(15) -0.0015(16) 0.0259(16) C3 0.069(2) 0.0416(17) 0.102(3) 0.0224(17) 0.000(2) 0.0152(15) C4 0.0550(19) 0.0400(14) 0.082(2) 0.0164(15) 0.0029(16) 0.0028(14) C5 0.0401(13) 0.0354(12) 0.0388(12) 0.0025(10) 0.0040(10) 0.0074(10) C6 0.0345(12) 0.0364(12) 0.0395(12) 0.0025(10) 0.0022(10) 0.0028(10) C7 0.0335(12) 0.0338(12) 0.0341(12) 0.0025(9) -0.0010(9) 0.0023(9) C8 0.0328(12) 0.0328(12) 0.0380(12) 0.0012(9) 0.0003(9) 0.0008(9) C9 0.0488(15) 0.0508(16) 0.0432(14) -0.0043(12) -0.0007(12) 0.0146(12) C10 0.0499(16) 0.0509(17) 0.0631(18) -0.0050(14) 0.0062(14) 0.0197(13) C11 0.0434(15) 0.0502(16) 0.0572(17) 0.0047(13) -0.0043(12) 0.0169(12) C12 0.0473(15) 0.0447(15) 0.0455(14) 0.0039(11) -0.0085(12) 0.0096(12) C101 0.0423(15) 0.0443(15) 0.0733(19) 0.0063(14) -0.0032(13) -0.0011(12) C102 0.0564(17) 0.0462(15) 0.0442(14) -0.0052(12) -0.0128(12) 0.0067(13) N5 0.0469(14) 0.0679(17) 0.0428(13) -0.0038(12) -0.0047(11) -0.0035(12) O1 0.0627(14) 0.0667(15) 0.0862(16) 0.0024(12) -0.0159(12) 0.0124(12) O2 0.077(2) 0.116(3) 0.084(2) -0.0353(15) -0.0045(17) 0.0256(15) O3 0.077(2) 0.309(6) 0.0629(18) -0.069(3) -0.0189(15) 0.030(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 Ag1 N4 2.323(2) 2_655 ? Ag1 N1 2.347(2) . ? Ag1 N2 2.457(2) . ? Ag1 N3 2.549(2) 2_655 ? N1 C5 1.336(3) . ? N1 C1 1.339(3) . ? N2 C6 1.275(3) . ? N2 N3 1.389(3) . ? N3 C7 1.276(3) . ? N3 Ag1 2.549(2) 2_655 ? N4 C12 1.334(3) . ? N4 C8 1.349(3) . ? N4 Ag1 2.323(2) 2_655 ? C1 C2 1.375(4) . ? C2 C3 1.360(5) . ? C3 C4 1.382(5) . ? C4 C5 1.384(4) . ? C5 C6 1.493(3) . ? C6 C101 1.496(3) . ? C7 C102 1.496(3) . ? C7 C8 1.496(3) . ? C8 C9 1.377(4) . ? C9 C10 1.384(4) . ? C10 C11 1.370(4) . ? C11 C12 1.377(4) . ? N5 O3 1.203(3) . ? N5 O2 1.218(4) . ? N5 O1 1.235(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 Ag1 N1 152.95(8) 2_655 . ? N4 Ag1 N2 133.66(7) 2_655 . ? N1 Ag1 N2 67.98(7) . . ? N4 Ag1 N3 66.94(7) 2_655 2_655 ? N1 Ag1 N3 107.84(7) . 2_655 ? N2 Ag1 N3 82.32(7) . 2_655 ? C5 N1 C1 118.1(2) . . ? C5 N1 Ag1 118.49(16) . . ? C1 N1 Ag1 123.35(19) . . ? C6 N2 N3 116.8(2) . . ? C6 N2 Ag1 116.66(16) . . ? N3 N2 Ag1 121.27(15) . . ? C7 N3 N2 116.6(2) . . ? C7 N3 Ag1 115.92(15) . 2_655 ? N2 N3 Ag1 122.74(15) . 2_655 ? C12 N4 C8 118.2(2) . . ? C12 N4 Ag1 120.36(17) . 2_655 ? C8 N4 Ag1 121.35(15) . 2_655 ? N1 C1 C2 123.5(3) . . ? C3 C2 C1 118.2(3) . . ? C2 C3 C4 119.4(3) . . ? C3 C4 C5 119.4(3) . . ? N1 C5 C4 121.4(2) . . ? N1 C5 C6 117.7(2) . . ? C4 C5 C6 120.9(2) . . ? N2 C6 C5 116.0(2) . . ? N2 C6 C101 123.8(2) . . ? C5 C6 C101 120.2(2) . . ? N3 C7 C102 123.9(2) . . ? N3 C7 C8 116.0(2) . . ? C102 C7 C8 120.1(2) . . ? N4 C8 C9 121.2(2) . . ? N4 C8 C7 117.3(2) . . ? C9 C8 C7 121.4(2) . . ? C8 C9 C10 119.9(2) . . ? C11 C10 C9 118.6(3) . . ? C10 C11 C12 118.7(2) . . ? N4 C12 C11 123.3(2) . . ? O3 N5 O2 119.8(3) . . ? O3 N5 O1 121.3(3) . . ? O2 N5 O1 118.8(3) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.13 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.552 _refine_diff_density_min -0.865 _refine_diff_density_rms 0.076 ################################################## ###### END OF CIF FOR COMPLEX 3 ####### ################################################## data_complex_4 _database_code_CSD 182823 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H26 Ag2 B2 F8 N10' _chemical_formula_weight 891.95 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' 'B' 'B' 0.0013 0.0007 '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' 'F' 'F' 0.0171 0.0103 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.639(4) _cell_length_b 13.019(4) _cell_length_c 13.141(5) _cell_angle_alpha 90.00 _cell_angle_beta 102.691(15) _cell_angle_gamma 90.00 _cell_volume 1775.8(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.68 _cell_measurement_theta_max 12.51 _exptl_crystal_description prism _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.668 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 1.180 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.635 _exptl_absorpt_correction_T_max 0.843 _exptl_absorpt_process_details 'North et.al, 1968' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker P4' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 7.91 _diffrn_reflns_number 3156 _diffrn_reflns_av_R_equivalents 0.0885 _diffrn_reflns_av_sigmaI/netI 0.3331 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 22.50 _reflns_number_total 2661 _reflns_number_gt 878 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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 [0.00000+1.00000exp(1.50(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l] where P = 0.33333Fo^2^ + 0.66667Fc^2^ ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.13(9) _refine_ls_number_reflns 2661 _refine_ls_number_parameters 245 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.2570 _refine_ls_R_factor_gt 0.0762 _refine_ls_wR_factor_ref 0.1004 _refine_ls_wR_factor_gt 0.0710 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 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 0.75732(11) 0.57676(8) 0.67363(8) 0.0745(4) Uani 1 1 d . . . Ag2 Ag 0.47035(11) 0.23383(8) 0.74753(9) 0.0798(5) Uani 1 1 d . . . N1 N 0.8973(8) 0.4569(6) 0.6410(6) 0.037(3) Uiso 1 1 d . . . C1 C 1.0045(11) 0.4628(10) 0.6040(8) 0.074(5) Uiso 1 1 d . . . H1A H 1.0247 0.5299 0.5893 0.088 Uiso 1 1 calc R . . C2 C 1.0956(11) 0.3899(9) 0.5816(8) 0.070(5) Uiso 1 1 d . . . H2A H 1.1700 0.4024 0.5573 0.084 Uiso 1 1 calc R . . C3 C 1.0466(10) 0.2969(8) 0.6047(7) 0.055(4) Uiso 1 1 d . . . H3A H 1.0974 0.2406 0.5964 0.066 Uiso 1 1 calc R . . C4 C 0.9361(9) 0.2719(8) 0.6378(6) 0.043(4) Uiso 1 1 d . . . H4A H 0.9138 0.2041 0.6477 0.052 Uiso 1 1 calc R . . C5 C 0.8643(11) 0.3495(8) 0.6544(8) 0.049(4) Uiso 1 1 d . . . C6 C 0.7489(10) 0.3445(8) 0.6965(8) 0.057(4) Uiso 1 1 d . . . H6A H 0.7235 0.2798 0.7144 0.068 Uiso 1 1 calc R . . N2 N 0.6788(8) 0.4211(6) 0.7113(6) 0.040(3) Uiso 1 1 d . . . N3 N 0.5714(8) 0.3957(6) 0.7435(6) 0.036(3) Uiso 1 1 d . . . C7 C 0.4995(10) 0.4697(8) 0.7660(8) 0.041(4) Uiso 1 1 d . . . H7A H 0.5230 0.5373 0.7565 0.049 Uiso 1 1 calc R . . C8 C 0.3857(11) 0.4510(8) 0.8049(8) 0.037(4) Uiso 1 1 d . . . C9 C 0.3167(10) 0.5367(9) 0.8347(8) 0.071(5) Uiso 1 1 d . . . H9A H 0.3463 0.6034 0.8306 0.085 Uiso 1 1 calc R . . C10 C 0.2126(11) 0.5191(9) 0.8674(8) 0.078(5) Uiso 1 1 d . . . H10A H 0.1683 0.5730 0.8899 0.093 Uiso 1 1 calc R . . C11 C 0.1689(11) 0.4228(8) 0.8687(8) 0.060(5) Uiso 1 1 d . . . H11A H 0.0920 0.4110 0.8894 0.072 Uiso 1 1 calc R . . C12 C 0.2315(11) 0.3459(9) 0.8418(8) 0.071(5) Uiso 1 1 d . . . H12A H 0.1956 0.2814 0.8469 0.085 Uiso 1 1 calc R . . N4 N 0.3382(10) 0.3471(8) 0.8086(8) 0.075(4) Uiso 1 1 d . . . N5 N 0.7747(8) 0.7441(8) 0.7089(6) 0.065(3) Uiso 1 1 d . . . C13 C 0.8322(12) 0.7743(11) 0.8117(10) 0.131(7) Uiso 1 1 d . . . H13A H 0.8639 0.7272 0.8643 0.157 Uiso 1 1 calc R . . C14 C 0.8384(11) 0.8870(9) 0.8294(9) 0.079(5) Uiso 1 1 d . . . H14A H 0.8611 0.9122 0.8972 0.095 Uiso 1 1 calc R . . C15 C 0.8123(10) 0.9519(9) 0.7506(8) 0.061(4) Uiso 1 1 d . . . H15A H 0.8443 1.0185 0.7594 0.073 Uiso 1 1 calc R . . C16 C 0.7391(11) 0.9229(9) 0.6564(9) 0.077(5) Uiso 1 1 d . . . H16A H 0.6990 0.9702 0.6068 0.092 Uiso 1 1 calc R . . C17 C 0.7284(12) 0.8139(9) 0.6391(8) 0.072(5) Uiso 1 1 d . . . C18 C 0.6824(10) 0.7732(8) 0.5366(8) 0.060(4) Uiso 1 1 d . . . H18A H 0.6559 0.8178 0.4806 0.072 Uiso 1 1 calc R . . N6 N 0.6774(8) 0.6766(6) 0.5212(6) 0.041(3) Uiso 1 1 d . . . N7 N 0.6264(8) 0.6490(7) 0.4175(6) 0.047(3) Uiso 1 1 d . . . C19 C 0.6138(9) 0.5515(7) 0.4046(7) 0.029(4) Uiso 1 1 d . . . H19A H 0.6357 0.5087 0.4624 0.035 Uiso 1 1 calc R . . C20 C 0.5699(12) 0.5092(9) 0.3100(9) 0.075(5) Uiso 1 1 d . . . C21 C 0.5463(11) 0.3955(9) 0.2892(8) 0.060(5) Uiso 1 1 d . . . H21A H 0.5584 0.3527 0.3472 0.072 Uiso 1 1 calc R . . C22 C 0.5091(11) 0.3495(10) 0.1938(8) 0.077(5) Uiso 1 1 d . . . H22A H 0.5182 0.2792 0.1856 0.093 Uiso 1 1 calc R . . C23 C 0.4528(12) 0.4173(10) 0.1029(9) 0.098(6) Uiso 1 1 d . . . H23A H 0.4220 0.3906 0.0365 0.117 Uiso 1 1 calc R . . C24 C 0.4488(10) 0.5230(8) 0.1229(8) 0.053(4) Uiso 1 1 d . . . H24A H 0.4038 0.5668 0.0718 0.064 Uiso 1 1 calc R . . N8 N 0.5090(9) 0.5607(8) 0.2146(7) 0.068(4) Uiso 1 1 d . . . B2 B 0.8723(3) 0.2213(2) 0.9554(2) 0.120(7) Uiso 1 1 d D . . F21 F 0.9479(6) 0.2722(7) 0.8982(6) 0.166(7) Uiso 0.60 1 d PD A 1 F22 F 0.7941(6) 0.2539(9) 1.0203(5) 0.150(6) Uiso 0.60 1 d PD A 1 F23 F 0.8084(9) 0.1606(6) 0.8747(5) 0.107(5) Uiso 0.60 1 d PD A 1 F24 F 0.9745(6) 0.1607(6) 1.0040(9) 0.148(6) Uiso 0.60 1 d PD A 1 F21' F 0.8964(13) 0.3236(4) 0.9411(10) 0.056(6) Uiso 0.40 1 d PD A 2 F22' F 0.8990(15) 0.2246(15) 1.0628(4) 0.087(6) Uiso 0.40 1 d PD A 2 F23' F 0.9502(8) 0.1401(6) 0.9416(14) 0.238(15) Uiso 0.40 1 d PD A 2 F24' F 0.7423(5) 0.2072(12) 0.9135(10) 0.073(6) Uiso 0.40 1 d PD A 2 B1 B 0.6468(3) 1.1277(2) 1.4458(2) 0.190(11) Uiso 1 1 d D . . F11 F 0.7680(5) 1.1312(11) 1.4246(8) 0.096(6) Uiso 0.50 1 d PD B 1 F12 F 0.6668(11) 1.1515(9) 1.5507(4) 0.070(5) Uiso 0.50 1 d PD B 1 F13 F 0.5647(8) 1.1666(7) 1.3576(5) 0.063(5) Uiso 0.50 1 d PD B 1 F14 F 0.6256(11) 1.0235(4) 1.4365(9) 0.046(4) Uiso 0.50 1 d PD B 1 F12' F 0.6330(10) 1.2106(5) 1.5072(6) 0.068(5) Uiso 0.50 1 d PD B 2 F14' F 0.5655(7) 1.0497(5) 1.4615(9) 0.108(6) Uiso 0.50 1 d PD B 2 F13' F 0.6574(15) 1.1855(8) 1.3605(5) 0.342(17) Uiso 0.50 1 d PD B 2 F11' F 0.7757(5) 1.1018(12) 1.4742(13) 0.171(9) Uiso 0.50 1 d PD B 2 N10 N 0.1111(12) 1.0158(10) 0.6710(10) 0.158(6) Uiso 1 1 d . . . C27 C 0.1035(17) 0.9303(14) 0.6688(12) 0.154(8) Uiso 1 1 d . . . C28 C 0.1003(15) 0.8282(11) 0.6922(11) 0.177(9) Uiso 1 1 d . . . H28A H 0.1156 0.7882 0.6348 0.265 Uiso 1 1 calc R . . H28B H 0.0173 0.8112 0.7050 0.265 Uiso 1 1 calc R . . H28C H 0.1657 0.8135 0.7534 0.265 Uiso 1 1 calc R . . N9 N 0.6433(12) 0.6362(10) 1.9529(10) 0.132(5) Uiso 1 1 d . . . C25 C 0.7228(13) 0.5891(16) 2.0011(11) 0.155(7) Uiso 1 1 d . . . C26 C 0.8115(14) 0.5103(12) 2.0262(12) 0.238(11) Uiso 1 1 d . . . H26A H 0.8624 0.5208 2.0954 0.357 Uiso 1 1 calc R . . H26B H 0.8666 0.5096 1.9774 0.357 Uiso 1 1 calc R . . H26C H 0.7669 0.4459 2.0233 0.357 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 Ag1 0.0900(8) 0.0354(5) 0.0934(7) 0.0169(8) 0.0099(7) 0.0009(10) Ag2 0.1025(10) 0.0340(5) 0.1006(8) -0.0095(8) 0.0170(8) -0.0068(10) _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 N5 2.227(10) . ? Ag1 N1 2.262(9) . ? Ag1 N2 2.287(9) . ? Ag1 N6 2.382(8) . ? Ag2 N4 2.300(11) . ? Ag2 N8 2.309(10) 2_646 ? Ag2 N3 2.371(8) . ? Ag2 N7 2.450(8) 2_646 ? N1 C1 1.337(15) . ? N1 C5 1.462(13) . ? C1 C2 1.432(16) . ? C2 C3 1.379(15) . ? C3 C4 1.379(15) . ? C4 C5 1.314(15) . ? C5 C6 1.455(16) . ? C6 N2 1.285(13) . ? N2 N3 1.344(12) . ? N3 C7 1.304(13) . ? C7 C8 1.435(16) . ? C8 C9 1.436(15) . ? C8 N4 1.449(14) . ? C9 C10 1.294(16) . ? C10 C11 1.338(15) . ? C11 C12 1.294(16) . ? C12 N4 1.303(16) . ? N5 C17 1.308(14) . ? N5 C13 1.410(14) . ? C13 C14 1.486(18) . ? C14 C15 1.318(15) . ? C15 C16 1.363(14) . ? C16 C17 1.438(16) . ? C17 C18 1.430(14) . ? C18 N6 1.274(13) . ? N6 N7 1.398(10) . ? N7 C19 1.284(12) . ? N7 Ag2 2.450(8) 2_656 ? C19 C20 1.346(14) . ? C20 N8 1.444(13) . ? C20 C21 1.516(16) . ? C21 C22 1.366(14) . ? C22 C23 1.500(16) . ? C23 C24 1.403(16) . ? C24 N8 1.327(12) . ? N8 Ag2 2.309(10) 2_656 ? B2 F23 1.377(6) . ? B2 F21' 1.378(6) . ? B2 F22' 1.378(5) . ? B2 F23' 1.380(7) . ? B2 F24 1.381(7) . ? B2 F22 1.382(7) . ? B2 F24' 1.384(6) . ? B2 F21 1.385(7) . ? B1 F13' 1.375(7) . ? B1 F12' 1.375(6) . ? B1 F14 1.376(5) . ? B1 F11 1.378(6) . ? B1 F14' 1.378(7) . ? B1 F11' 1.381(6) . ? B1 F12 1.383(6) . ? B1 F13 1.385(6) . ? N10 C27 1.12(2) . ? C27 C28 1.37(2) . ? N9 C25 1.12(2) . ? C25 C26 1.38(2) . ? 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 Ag1 N1 133.3(3) . . ? N5 Ag1 N2 147.1(3) . . ? N1 Ag1 N2 73.6(3) . . ? N5 Ag1 N6 68.9(3) . . ? N1 Ag1 N6 110.2(3) . . ? N2 Ag1 N6 125.8(3) . . ? N4 Ag2 N8 126.0(4) . 2_646 ? N4 Ag2 N3 75.7(3) . . ? N8 Ag2 N3 148.2(3) 2_646 . ? N4 Ag2 N7 115.3(3) . 2_646 ? N8 Ag2 N7 75.7(3) 2_646 2_646 ? N3 Ag2 N7 119.0(3) . 2_646 ? C1 N1 C5 110.2(9) . . ? C1 N1 Ag1 132.8(8) . . ? C5 N1 Ag1 116.8(7) . . ? N1 C1 C2 135.0(11) . . ? C3 C2 C1 103.4(11) . . ? C2 C3 C4 131.8(11) . . ? C5 C4 C3 116.0(10) . . ? C4 C5 C6 126.8(11) . . ? C4 C5 N1 123.5(11) . . ? C6 C5 N1 109.5(9) . . ? N2 C6 C5 126.1(10) . . ? C6 N2 N3 114.7(9) . . ? C6 N2 Ag1 113.8(7) . . ? N3 N2 Ag1 131.5(6) . . ? C7 N3 N2 118.1(9) . . ? C7 N3 Ag2 111.1(7) . . ? N2 N3 Ag2 130.3(6) . . ? N3 C7 C8 122.6(10) . . ? C7 C8 C9 119.2(10) . . ? C7 C8 N4 119.9(10) . . ? C9 C8 N4 120.9(11) . . ? C10 C9 C8 118.6(11) . . ? C9 C10 C11 119.7(12) . . ? C12 C11 C10 121.4(12) . . ? C11 C12 N4 128.4(12) . . ? C12 N4 C8 111.0(10) . . ? C12 N4 Ag2 138.9(9) . . ? C8 N4 Ag2 110.1(8) . . ? C17 N5 C13 119.7(11) . . ? C17 N5 Ag1 122.1(7) . . ? C13 N5 Ag1 118.1(8) . . ? N5 C13 C14 114.9(11) . . ? C15 C14 C13 121.0(11) . . ? C14 C15 C16 121.1(11) . . ? C15 C16 C17 115.3(10) . . ? N5 C17 C18 113.7(10) . . ? N5 C17 C16 124.7(10) . . ? C18 C17 C16 120.9(10) . . ? N6 C18 C17 120.6(10) . . ? C18 N6 N7 113.7(8) . . ? C18 N6 Ag1 114.2(7) . . ? N7 N6 Ag1 132.0(6) . . ? C19 N7 N6 113.0(8) . . ? C19 N7 Ag2 108.5(6) . 2_656 ? N6 N7 Ag2 138.1(6) . 2_656 ? N7 C19 C20 122.2(9) . . ? C19 C20 N8 127.6(11) . . ? C19 C20 C21 125.2(10) . . ? N8 C20 C21 105.8(9) . . ? C22 C21 C20 126.5(11) . . ? C21 C22 C23 117.2(11) . . ? C24 C23 C22 116.8(10) . . ? N8 C24 C23 120.3(10) . . ? C24 N8 C20 130.6(10) . . ? C24 N8 Ag2 124.1(7) . 2_656 ? C20 N8 Ag2 105.2(7) . 2_656 ? F23 B2 F21' 121.7(7) . . ? F23 B2 F22' 139.7(9) . . ? F21' B2 F22' 96.1(10) . . ? F23 B2 F23' 70.6(7) . . ? F21' B2 F23' 126.0(8) . . ? F22' B2 F23' 99.4(11) . . ? F23 B2 F24 103.5(6) . . ? F21' B2 F24 117.6(7) . . ? F22' B2 F24 65.2(9) . . ? F23' B2 F24 35.7(8) . . ? F23 B2 F22 112.9(6) . . ? F21' B2 F22 86.7(8) . . ? F22' B2 F22 51.3(7) . . ? F23' B2 F22 141.0(9) . . ? F24 B2 F22 114.2(6) . . ? F23 B2 F24' 48.4(7) . . ? F21' B2 F24' 105.9(8) . . ? F22' B2 F24' 112.0(9) . . ? F23' B2 F24' 115.0(8) . . ? F24 B2 F24' 136.5(8) . . ? F22 B2 F24' 66.5(7) . . ? F23 B2 F21 95.9(5) . . ? F21' B2 F21 46.8(7) . . ? F22' B2 F21 121.9(8) . . ? F23' B2 F21 81.8(7) . . ? F24 B2 F21 91.8(6) . . ? F22 B2 F21 133.5(7) . . ? F24' B2 F21 119.7(7) . . ? F13' B1 F12' 95.0(6) . . ? F13' B1 F14 120.6(7) . . ? F12' B1 F14 142.1(7) . . ? F13' B1 F11 64.5(8) . . ? F12' B1 F11 108.5(7) . . ? F14 B1 F11 99.0(8) . . ? F13' B1 F14' 133.7(7) . . ? F12' B1 F14' 109.8(6) . . ? F14 B1 F14' 36.0(7) . . ? F11 B1 F14' 134.5(7) . . ? F13' B1 F11' 95.7(10) . . ? F12' B1 F11' 105.1(8) . . ? F14 B1 F11' 85.2(8) . . ? F11 B1 F11' 31.3(8) . . ? F14' B1 F11' 113.5(8) . . ? F13' B1 F12 131.9(7) . . ? F12' B1 F12 41.6(6) . . ? F14 B1 F12 107.2(7) . . ? F11 B1 F12 104.4(7) . . ? F14' B1 F12 88.8(7) . . ? F11' B1 F12 81.9(9) . . ? F13' B1 F13 42.9(7) . . ? F12' B1 F13 94.3(5) . . ? F14 B1 F13 103.0(6) . . ? F11 B1 F13 105.4(6) . . ? F14' B1 F13 95.3(6) . . ? F11' B1 F13 136.2(8) . . ? F12 B1 F13 133.1(7) . . ? N10 C27 C28 165.9(18) . . ? N9 C25 C26 158.5(18) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.418 _refine_diff_density_min -0.398 _refine_diff_density_rms 0.102 ################################################## ########## END OF CIF ############# ##################################################