data_Fc-tri2 _audit_creation_method SHELXL-2014 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C102 H123 Ag2 Fe2 N4 O20 S, B F4, C4 H8 O' _chemical_formula_sum 'C106 H131 Ag2 B F4 Fe2 N4 O21 S' _chemical_formula_weight 2243.45 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' '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' 'O' 'O' 0.0106 0.0060 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 13.5851(13) _cell_length_b 26.924(3) _cell_length_c 27.669(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 10120.2(18) _cell_formula_units_Z 4 _cell_measurement_temperature 90 _cell_measurement_reflns_used 116094 _cell_measurement_theta_min 1.51 _cell_measurement_theta_max 25.64 _exptl_crystal_description 'plate' _exptl_crystal_colour 'orange' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.472 _exptl_crystal_F_000 4664 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.030 _exptl_absorpt_coefficient_mu 0.763 _shelx_estimated_absorpt_T_min 0.844 _shelx_estimated_absorpt_T_max 0.977 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.80916 _exptl_absorpt_correction_T_max 0.91595 _exptl_absorpt_process_details ; MULABS - Empirical Correction for Absorption Anisotropy. [c.f. R.H. Blessing, Acta Cryst. (1995), A51, 33-38] ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus rotating anode' _diffrn_measurement_device_type 'Rigaku AFC-8 with Saturn70 CCD' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 115856 _diffrn_reflns_av_unetI/netI 0.1327 _diffrn_reflns_av_R_equivalents 0.1368 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.513 _diffrn_reflns_theta_max 25.636 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_point_group_measured_fraction_full 0.950 _reflns_number_total 18060 _reflns_number_gt 8740 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.750 _reflns_Friedel_fraction_max 0.887 _reflns_Friedel_fraction_full 0.891 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'CrystalClear' _computing_cell_refinement 'HKL2000' _computing_data_reduction 'HKL2000' _computing_structure_solution 'SIR2011' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_molecular_graphics 'SV' _computing_publication_material 'SHELXL-2014 (Sheldrick, 2014)' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1586P)^2^] 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_abs_structure_details ; Flack x determined using 2561 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.01(2) _chemical_absolute_configuration 'adrm' _refine_ls_number_reflns 18060 _refine_ls_number_parameters 1218 _refine_ls_number_restraints 203 _refine_ls_R_factor_all 0.1854 _refine_ls_R_factor_gt 0.0877 _refine_ls_wR_factor_ref 0.2821 _refine_ls_wR_factor_gt 0.2220 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 0.999 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.51284(9) 0.40606(4) 0.50428(5) 0.0608(4) Uani 1 1 d . . . . . Ag2 Ag 0.28032(10) 0.39845(5) 0.47619(6) 0.0657(4) Uani 1 1 d . . . . . Fe1 Fe 0.37324(18) -0.02980(9) 0.58299(12) 0.0693(8) Uani 1 1 d . . . . . Fe2 Fe 0.37152(18) 0.83917(9) 0.42376(11) 0.0641(7) Uani 1 1 d . . . . . S1 S 0.4232(4) 0.38129(19) 0.3673(2) 0.0672(13) Uani 1 1 d . . . . . O1 O 0.4857(9) 0.2117(4) 0.4544(6) 0.072(4) Uani 1 1 d . . . . . O2 O 0.3565(12) 0.1779(5) 0.3775(6) 0.092(4) Uani 1 1 d . . . . . O3 O 0.1835(13) 0.0847(6) 0.3410(6) 0.103(5) Uani 1 1 d . . . . . O4 O 0.1019(12) -0.0122(7) 0.3504(7) 0.108(5) Uani 1 1 d . . . . . O13 O 0.2709(9) 0.5913(4) 0.5348(4) 0.063(3) Uani 1 1 d . . . . . O14 O 0.3707(10) 0.6374(5) 0.6149(5) 0.078(4) Uani 1 1 d . . . . . O15 O 0.4836(16) 0.7461(6) 0.6631(6) 0.141(8) Uani 1 1 d D . . . . N1 N 0.5087(9) 0.3286(5) 0.5199(7) 0.062(4) Uani 1 1 d . . . . . N2 N 0.2660(9) 0.3208(5) 0.4922(6) 0.058(4) Uani 1 1 d . . . . . N3 N 0.5155(9) 0.4849(4) 0.4943(6) 0.052(3) Uani 1 1 d . . . . . N4 N 0.2667(10) 0.4766(5) 0.4664(6) 0.057(4) Uani 1 1 d . . . . . C1 C 0.5027(10) 0.2949(6) 0.4838(7) 0.056(4) Uani 1 1 d . . . . . H1 H 0.5026 0.3068 0.4515 0.067 Uiso 1 1 calc R U . . . C2 C 0.4965(10) 0.2441(6) 0.4909(8) 0.061(5) Uani 1 1 d . . . . . C3 C 0.5022(13) 0.2248(7) 0.5392(8) 0.070(6) Uani 1 1 d . . . . . C4 C 0.5095(13) 0.2619(6) 0.5745(7) 0.059(4) Uani 1 1 d . . . . . H4 H 0.5122 0.2517 0.6073 0.070 Uiso 1 1 calc R U . . . C5 C 0.5130(13) 0.3105(7) 0.5653(8) 0.063(5) Uani 1 1 d . . . . . H5 H 0.5186 0.3330 0.5915 0.075 Uiso 1 1 calc R U . . . C6 C 0.4984(12) 0.1720(7) 0.5496(7) 0.066(5) Uani 1 1 d . . . . . C7 C 0.5444(12) 0.1338(7) 0.5192(9) 0.074(6) Uani 1 1 d . . . . . H7 H 0.5750 0.1422 0.4894 0.089 Uiso 1 1 calc R U . . . C8 C 0.5415(11) 0.0856(7) 0.5354(8) 0.069(6) Uani 1 1 d . . . . . H8 H 0.5739 0.0609 0.5167 0.083 Uiso 1 1 calc R U . . . C9 C 0.4940(13) 0.0711(6) 0.5773(9) 0.074(6) Uani 1 1 d . . . . . C10 C 0.4463(14) 0.1063(7) 0.6056(8) 0.075(6) Uani 1 1 d . . . . . H10 H 0.4106 0.0967 0.6336 0.090 Uiso 1 1 calc R U . . . C11 C 0.4520(13) 0.1560(6) 0.5920(8) 0.064(5) Uani 1 1 d . . . . . H11 H 0.4231 0.1802 0.6126 0.077 Uiso 1 1 calc R U . . . C12 C 0.4918(11) 0.0180(6) 0.5876(8) 0.065(5) Uani 1 1 d . . . . . C13 C 0.5145(11) -0.0231(6) 0.5565(10) 0.085(7) Uani 1 1 d . . . . . H13 H 0.5338 -0.0212 0.5235 0.102 Uiso 1 1 calc R U . . . C14 C 0.5024(16) -0.0687(8) 0.5853(15) 0.111(10) Uani 1 1 d . . . . . H14 H 0.5131 -0.1016 0.5739 0.133 Uiso 1 1 calc R U . . . C15 C 0.4718(18) -0.0554(8) 0.6332(13) 0.104(9) Uani 1 1 d . . . . . H15 H 0.4601 -0.0775 0.6593 0.124 Uiso 1 1 calc R U . . . C16 C 0.4625(14) -0.0032(8) 0.6340(9) 0.081(6) Uani 1 1 d . . . . . H16 H 0.4403 0.0155 0.6610 0.098 Uiso 1 1 calc R U . . . C17 C 0.2618(11) 0.2864(6) 0.4595(7) 0.051(4) Uani 1 1 d . . . . . H17 H 0.2656 0.2963 0.4266 0.061 Uiso 1 1 calc R U . . . C18 C 0.2522(12) 0.2369(7) 0.4691(9) 0.067(6) Uani 1 1 d . . . . . H18 H 0.2472 0.2143 0.4429 0.081 Uiso 1 1 calc R U . . . C19 C 0.2494(11) 0.2182(7) 0.5179(8) 0.062(5) Uani 1 1 d . . . . . C20 C 0.2565(11) 0.2576(7) 0.5541(5) 0.065(5) Uani 1 1 d D . . . . C21 C 0.2668(13) 0.3057(7) 0.5396(7) 0.059(4) Uani 1 1 d . . . . . H21 H 0.2751 0.3303 0.5639 0.070 Uiso 1 1 calc R U . . . C22 C 0.2448(12) 0.1660(7) 0.5282(8) 0.065(5) Uani 1 1 d . . . . . C23 C 0.2957(11) 0.1329(7) 0.4979(7) 0.059(4) Uani 1 1 d . . . . . H23 H 0.3312 0.1459 0.4712 0.070 Uiso 1 1 calc R U . . . C24 C 0.2961(12) 0.0825(6) 0.5056(7) 0.060(4) Uani 1 1 d . . . . . H24 H 0.3285 0.0610 0.4835 0.072 Uiso 1 1 calc R U . . . C25 C 0.2463(11) 0.0623(6) 0.5479(7) 0.054(4) Uani 1 1 d . . . . . C26 C 0.1959(11) 0.0973(6) 0.5766(6) 0.057(4) Uani 1 1 d . . . . . H26 H 0.1614 0.0856 0.6042 0.068 Uiso 1 1 calc R U . . . C27 C 0.1940(12) 0.1466(6) 0.5669(7) 0.056(4) Uani 1 1 d . . . . . H27 H 0.1571 0.1681 0.5871 0.067 Uiso 1 1 calc R U . . . C28 C 0.2520(11) 0.0114(7) 0.5590(7) 0.058(5) Uani 1 1 d . . . . . C29 C 0.2776(11) -0.0285(6) 0.5248(8) 0.065(5) Uani 1 1 d . . . . . H29 H 0.2946 -0.0248 0.4917 0.078 Uiso 1 1 calc R U . . . C30 C 0.2714(13) -0.0748(6) 0.5523(9) 0.065(6) Uani 1 1 d . . . . . H30 H 0.2841 -0.1069 0.5395 0.078 Uiso 1 1 calc R U . . . C31 C 0.2443(13) -0.0649(7) 0.5998(10) 0.075(6) Uani 1 1 d . . . . . H31 H 0.2341 -0.0886 0.6248 0.090 Uiso 1 1 calc R U . . . C32 C 0.2346(12) -0.0110(7) 0.6038(7) 0.066(5) Uani 1 1 d . . . . . H32 H 0.2186 0.0064 0.6326 0.080 Uiso 1 1 calc R U . . . C33 C 0.4854(14) 0.2304(7) 0.4065(8) 0.070(5) Uani 1 1 d . . . . . H33A H 0.5501 0.2451 0.3985 0.084 Uiso 1 1 calc R U . . . H33B H 0.4343 0.2564 0.4028 0.084 Uiso 1 1 calc R U . . . C34 C 0.464(2) 0.1879(9) 0.3742(10) 0.106(9) Uani 1 1 d . . . . . H34A H 0.5020 0.1583 0.3845 0.127 Uiso 1 1 calc R U . . . H34B H 0.4826 0.1961 0.3405 0.127 Uiso 1 1 calc R U . . . C35 C 0.3236(19) 0.1368(10) 0.3529(11) 0.109(9) Uani 1 1 d . . . . . H35A H 0.3614 0.1072 0.3631 0.131 Uiso 1 1 calc R U . . . H35B H 0.3337 0.1415 0.3177 0.131 Uiso 1 1 calc R U . . . C36 C 0.217(2) 0.1290(9) 0.3630(9) 0.096(7) Uani 1 1 d . . . . . H36A H 0.2060 0.1271 0.3984 0.115 Uiso 1 1 calc R U . . . H36B H 0.1784 0.1575 0.3505 0.115 Uiso 1 1 calc R U . . . C37 C 0.087(2) 0.0741(10) 0.3539(9) 0.106(9) Uani 1 1 d . . . . . H37A H 0.0436 0.1023 0.3449 0.127 Uiso 1 1 calc R U . . . H37B H 0.0823 0.0694 0.3893 0.127 Uiso 1 1 calc R U . . . C38 C 0.053(2) 0.0300(9) 0.3299(10) 0.108(8) Uani 1 1 d . . . . . H38A H -0.0186 0.0266 0.3338 0.129 Uiso 1 1 calc R U . . . H38B H 0.0685 0.0322 0.2950 0.129 Uiso 1 1 calc R U . . . C39 C 0.069(2) -0.0620(10) 0.3327(11) 0.119(9) Uani 1 1 d . . . . . H39A H 0.0024 -0.0687 0.3441 0.178 Uiso 1 1 calc R U . . . H39B H 0.1140 -0.0876 0.3451 0.178 Uiso 1 1 calc R U . . . H39C H 0.0704 -0.0624 0.2973 0.178 Uiso 1 1 calc R U . . . O5 O 0.2571(10) 0.2418(4) 0.5995(4) 0.070(4) Uani 1 1 d D . . . . C40 C 0.265(4) 0.2795(5) 0.6355(5) 0.168(6) Uani 0.616(14) 1 d D . P A 1 H40A H 0.2148 0.3054 0.6298 0.201 Uiso 0.616(14) 1 calc R U P A 1 H40B H 0.3309 0.2952 0.6336 0.201 Uiso 0.616(14) 1 calc R U P A 1 C41 C 0.250(3) 0.2566(9) 0.6856(4) 0.168(6) Uani 0.616(14) 1 d D . P A 1 H41A H 0.2496 0.2831 0.7103 0.201 Uiso 0.616(14) 1 calc R U P A 1 H41B H 0.1865 0.2390 0.6867 0.201 Uiso 0.616(14) 1 calc R U P A 1 O6 O 0.328(2) 0.2227(10) 0.6954(9) 0.168(6) Uani 0.616(14) 1 d D . P A 1 C42 C 0.310(3) 0.1979(8) 0.7401(9) 0.168(6) Uani 0.616(14) 1 d D . P A 1 H42A H 0.2888 0.2223 0.7647 0.201 Uiso 0.616(14) 1 calc R U P A 1 H42B H 0.3710 0.1817 0.7516 0.201 Uiso 0.616(14) 1 calc R U P A 1 C43 C 0.230(2) 0.1588(8) 0.7330(14) 0.168(6) Uani 0.616(14) 1 d D . P A 1 H43A H 0.1665 0.1713 0.7462 0.201 Uiso 0.616(14) 1 calc R U P A 1 H43B H 0.2204 0.1523 0.6980 0.201 Uiso 0.616(14) 1 calc R U P A 1 O7 O 0.257(3) 0.1141(6) 0.7570(9) 0.168(6) Uani 0.616(14) 1 d D . P A 1 C44 C 0.1958(18) 0.0744(7) 0.7407(15) 0.168(6) Uani 0.616(14) 1 d D . P A 1 H44A H 0.1513 0.0864 0.7149 0.201 Uiso 0.616(14) 1 calc R U P A 1 H44B H 0.1548 0.0620 0.7677 0.201 Uiso 0.616(14) 1 calc R U P A 1 C45 C 0.260(2) 0.0323(7) 0.7213(14) 0.168(6) Uani 0.616(14) 1 d D . P A 1 H45A H 0.2807 0.0398 0.6877 0.201 Uiso 0.616(14) 1 calc R U P A 1 H45B H 0.3202 0.0291 0.7414 0.201 Uiso 0.616(14) 1 calc R U P A 1 O8 O 0.206(2) -0.0131(7) 0.7223(12) 0.168(6) Uani 0.616(14) 1 d D . P A 1 C46 C 0.272(3) -0.0538(9) 0.7278(18) 0.168(6) Uani 0.616(14) 1 d D . P A 1 H46A H 0.3225 -0.0524 0.7023 0.252 Uiso 0.616(14) 1 calc R U P A 1 H46B H 0.2360 -0.0851 0.7254 0.252 Uiso 0.616(14) 1 calc R U P A 1 H46C H 0.3045 -0.0517 0.7595 0.252 Uiso 0.616(14) 1 calc R U P A 1 C40B C 0.270(5) 0.2793(6) 0.6354(4) 0.168(6) Uani 0.384(14) 1 d D . P A 2 H40C H 0.2170 0.3046 0.6321 0.201 Uiso 0.384(14) 1 calc R U P A 2 H40D H 0.3338 0.2960 0.6308 0.201 Uiso 0.384(14) 1 calc R U P A 2 C41B C 0.265(3) 0.2558(10) 0.6856(4) 0.168(6) Uani 0.384(14) 1 d D . P A 2 H41C H 0.3234 0.2345 0.6908 0.201 Uiso 0.384(14) 1 calc R U P A 2 H41D H 0.2650 0.2822 0.7106 0.201 Uiso 0.384(14) 1 calc R U P A 2 O6B O 0.178(3) 0.2267(10) 0.6898(15) 0.168(6) Uani 0.384(14) 1 d D . P A 2 C42B C 0.191(4) 0.1900(9) 0.7264(10) 0.168(6) Uani 0.384(14) 1 d D . P A 2 H42C H 0.1609 0.2015 0.7570 0.201 Uiso 0.384(14) 1 calc R U P A 2 H42D H 0.2619 0.1845 0.7320 0.201 Uiso 0.384(14) 1 calc R U P A 2 C43B C 0.142(4) 0.1414(9) 0.710(2) 0.168(6) Uani 0.384(14) 1 d D . P A 2 H43C H 0.0728 0.1408 0.7213 0.201 Uiso 0.384(14) 1 calc R U P A 2 H43D H 0.1429 0.1391 0.6747 0.201 Uiso 0.384(14) 1 calc R U P A 2 O7B O 0.194(2) 0.1004(9) 0.7306(17) 0.168(6) Uani 0.384(14) 1 d D . P A 2 C44B C 0.127(2) 0.0612(11) 0.741(2) 0.168(6) Uani 0.384(14) 1 d D . P A 2 H44C H 0.1003 0.0474 0.7105 0.201 Uiso 0.384(14) 1 calc R U P A 2 H44D H 0.0710 0.0742 0.7602 0.201 Uiso 0.384(14) 1 calc R U P A 2 C45B C 0.180(3) 0.0203(13) 0.7694(17) 0.168(6) Uani 0.384(14) 1 d D . P A 2 H45C H 0.1944 0.0322 0.8025 0.201 Uiso 0.384(14) 1 calc R U P A 2 H45D H 0.1367 -0.0093 0.7718 0.201 Uiso 0.384(14) 1 calc R U P A 2 O8B O 0.269(3) 0.0075(19) 0.7453(14) 0.168(6) Uani 0.384(14) 1 d D . P A 2 C46B C 0.339(3) -0.010(2) 0.780(2) 0.168(6) Uani 0.384(14) 1 d D . P A 2 H46D H 0.3285 0.0074 0.8107 0.252 Uiso 0.384(14) 1 calc R U P A 2 H46E H 0.4057 -0.0028 0.7681 0.252 Uiso 0.384(14) 1 calc R U P A 2 H46F H 0.3310 -0.0456 0.7844 0.252 Uiso 0.384(14) 1 calc R U P A 2 C47 C 0.5091(12) 0.5025(6) 0.4483(7) 0.055(4) Uani 1 1 d . . . . . H47 H 0.5056 0.4795 0.4224 0.066 Uiso 1 1 calc R U . . . C48 C 0.5075(11) 0.5534(7) 0.4379(7) 0.056(4) Uani 1 1 d . . . . . C49 C 0.5142(10) 0.5877(5) 0.4764(7) 0.048(4) Uani 1 1 d . . . . . C50 C 0.5209(14) 0.5672(6) 0.5220(8) 0.063(5) Uani 1 1 d . . . . . H50 H 0.5230 0.5890 0.5490 0.075 Uiso 1 1 calc R U . . . C51 C 0.5245(13) 0.5171(6) 0.5303(8) 0.060(5) Uani 1 1 d . . . . . H51 H 0.5336 0.5053 0.5624 0.072 Uiso 1 1 calc R U . . . C52 C 0.5125(13) 0.6419(6) 0.4686(6) 0.053(4) Uani 1 1 d . . . . . C53 C 0.4577(10) 0.6721(6) 0.5016(6) 0.052(4) Uani 1 1 d . . . . . H53 H 0.4265 0.6573 0.5288 0.063 Uiso 1 1 calc R U . . . C54 C 0.4507(11) 0.7205(6) 0.4943(6) 0.049(4) Uani 1 1 d . . . . . H54 H 0.4115 0.7392 0.5162 0.059 Uiso 1 1 calc R U . . . C55 C 0.4967(12) 0.7458(6) 0.4571(7) 0.063(5) Uani 1 1 d . . . . . C56 C 0.5554(12) 0.7158(6) 0.4247(7) 0.063(5) Uani 1 1 d . . . . . H56 H 0.5901 0.7309 0.3987 0.075 Uiso 1 1 calc R U . . . C57 C 0.5607(13) 0.6650(7) 0.4316(7) 0.064(5) Uani 1 1 d . . . . . H57 H 0.5990 0.6456 0.4099 0.076 Uiso 1 1 calc R U . . . C58 C 0.4899(13) 0.7997(6) 0.4489(7) 0.060(4) Uani 1 1 d . . . . . C59 C 0.4587(13) 0.8336(7) 0.4830(10) 0.083(7) Uani 1 1 d . . . . . H59 H 0.4374 0.8253 0.5147 0.100 Uiso 1 1 calc R U . . . C60 C 0.4630(15) 0.8836(7) 0.4640(11) 0.087(7) Uani 1 1 d . . . . . H60 H 0.4457 0.9136 0.4800 0.105 Uiso 1 1 calc R U . . . C61 C 0.4996(14) 0.8778(7) 0.4149(11) 0.094(8) Uani 1 1 d . . . . . H61 H 0.5110 0.9035 0.3922 0.112 Uiso 1 1 calc R U . . . C62 C 0.5149(12) 0.8262(6) 0.4076(9) 0.072(6) Uani 1 1 d . . . . . H62 H 0.5390 0.8118 0.3785 0.086 Uiso 1 1 calc R U . . . C63 C 0.2707(12) 0.5079(6) 0.5037(8) 0.060(5) Uani 1 1 d . . . . . H63 H 0.2770 0.4948 0.5354 0.072 Uiso 1 1 calc R U . . . C64 C 0.2660(12) 0.5596(6) 0.4975(7) 0.054(4) Uani 1 1 d . . . . . C65 C 0.2542(11) 0.5814(7) 0.4500(7) 0.059(5) Uani 1 1 d . . . . . C66 C 0.2501(10) 0.5452(6) 0.4133(7) 0.052(4) Uani 1 1 d . . . . . H66 H 0.2423 0.5561 0.3808 0.063 Uiso 1 1 calc R U . . . C67 C 0.2566(12) 0.4960(7) 0.4216(7) 0.058(5) Uani 1 1 d . . . . . H67 H 0.2540 0.4740 0.3948 0.070 Uiso 1 1 calc R U . . . C68 C 0.2535(11) 0.6339(6) 0.4417(6) 0.050(4) Uani 1 1 d . . . . . C69 C 0.2021(11) 0.6686(6) 0.4720(7) 0.058(4) Uani 1 1 d . . . . . H69 H 0.1688 0.6572 0.5001 0.070 Uiso 1 1 calc R U . . . C70 C 0.2009(11) 0.7175(6) 0.4605(6) 0.049(4) Uani 1 1 d . . . . . H70 H 0.1620 0.7393 0.4795 0.058 Uiso 1 1 calc R U . . . C71 C 0.2543(11) 0.7371(6) 0.4221(7) 0.057(4) Uani 1 1 d . . . . . C72 C 0.3056(12) 0.7034(6) 0.3924(6) 0.053(4) Uani 1 1 d . . . . . H72 H 0.3414 0.7153 0.3652 0.064 Uiso 1 1 calc R U . . . C73 C 0.3042(11) 0.6530(7) 0.4026(6) 0.053(4) Uani 1 1 d . . . . . H73 H 0.3392 0.6309 0.3821 0.064 Uiso 1 1 calc R U . . . C74 C 0.2574(12) 0.7904(7) 0.4126(7) 0.062(5) Uani 1 1 d . . . . . C75 C 0.2267(12) 0.8291(6) 0.4439(7) 0.063(5) Uani 1 1 d . . . . . H75 H 0.2009 0.8252 0.4756 0.075 Uiso 1 1 calc R U . . . C76 C 0.2413(15) 0.8741(6) 0.4198(8) 0.069(5) Uani 1 1 d . . . . . H76 H 0.2277 0.9059 0.4332 0.083 Uiso 1 1 calc R U . . . C77 C 0.2793(16) 0.8659(6) 0.3726(9) 0.072(6) Uani 1 1 d . . . . . H77 H 0.2963 0.8900 0.3489 0.087 Uiso 1 1 calc R U . . . C78 C 0.2856(13) 0.8156(7) 0.3690(7) 0.061(5) Uani 1 1 d . . . . . H78 H 0.3066 0.7989 0.3406 0.073 Uiso 1 1 calc R U . . . O9 O 0.4998(8) 0.5707(3) 0.3929(4) 0.053(3) Uani 1 1 d D . . . . C79 C 0.4898(14) 0.5364(4) 0.3539(4) 0.065(5) Uani 1 1 d D . . . . H79A H 0.4261 0.5188 0.3563 0.078 Uiso 1 1 calc R U . . . H79B H 0.5433 0.5115 0.3551 0.078 Uiso 1 1 calc R U . . . C80 C 0.4949(11) 0.5654(6) 0.3064(5) 0.077(6) Uani 1 1 d D . . . . H80A H 0.5508 0.5890 0.3066 0.092 Uiso 1 1 calc R U . . . H80B H 0.5024 0.5426 0.2785 0.092 Uiso 1 1 calc R U . . . O10 O 0.4033(10) 0.5911(5) 0.3041(5) 0.098(5) Uani 1 1 d D . . . . C81 C 0.3953(17) 0.6162(9) 0.2589(7) 0.236(11) Uani 0.55(2) 1 d D . P B 3 H81A H 0.3336 0.6062 0.2425 0.283 Uiso 0.55(2) 1 calc R U P B 3 H81B H 0.4513 0.6069 0.2378 0.283 Uiso 0.55(2) 1 calc R U P B 3 C82 C 0.395(2) 0.6723(8) 0.2673(16) 0.236(11) Uani 0.55(2) 1 d D . P B 3 H82A H 0.3446 0.6882 0.2469 0.283 Uiso 0.55(2) 1 calc R U P B 3 H82B H 0.3799 0.6795 0.3016 0.283 Uiso 0.55(2) 1 calc R U P B 3 O11 O 0.490(3) 0.6920(12) 0.256(2) 0.236(11) Uani 0.55(2) 1 d D . P B 3 C83 C 0.490(2) 0.7443(10) 0.264(3) 0.236(11) Uani 0.55(2) 1 d D . P B 3 H83A H 0.4415 0.7528 0.2892 0.283 Uiso 0.55(2) 1 calc R U P B 3 H83B H 0.4722 0.7620 0.2339 0.283 Uiso 0.55(2) 1 calc R U P B 3 C84 C 0.593(3) 0.7605(13) 0.280(3) 0.236(11) Uani 0.55(2) 1 d D . P B 3 H84A H 0.5997 0.7948 0.2678 0.283 Uiso 0.55(2) 1 calc R U P B 3 H84B H 0.5870 0.7640 0.3158 0.283 Uiso 0.55(2) 1 calc R U P B 3 O12 O 0.688(3) 0.7393(19) 0.2735(18) 0.236(11) Uani 0.55(2) 1 d D . P B 3 C85 C 0.708(4) 0.704(2) 0.311(2) 0.236(11) Uani 0.55(2) 1 d D . P B 3 H85A H 0.6918 0.7194 0.3424 0.354 Uiso 0.55(2) 1 calc R U P B 3 H85B H 0.7773 0.6951 0.3104 0.354 Uiso 0.55(2) 1 calc R U P B 3 H85C H 0.6670 0.6748 0.3062 0.354 Uiso 0.55(2) 1 calc R U P B 3 C81B C 0.3985(16) 0.6192(10) 0.2605(8) 0.236(11) Uani 0.45(2) 1 d D . P B 4 H81C H 0.3292 0.6221 0.2498 0.283 Uiso 0.45(2) 1 calc R U P B 4 H81D H 0.4363 0.6022 0.2348 0.283 Uiso 0.45(2) 1 calc R U P B 4 C82B C 0.441(2) 0.6710(7) 0.2692(19) 0.236(11) Uani 0.45(2) 1 d D . P B 4 H82C H 0.4084 0.6954 0.2479 0.283 Uiso 0.45(2) 1 calc R U P B 4 H82D H 0.4299 0.6811 0.3031 0.283 Uiso 0.45(2) 1 calc R U P B 4 O11B O 0.544(2) 0.6705(12) 0.259(2) 0.236(11) Uani 0.45(2) 1 d D . P B 4 C83B C 0.590(3) 0.7121(14) 0.282(2) 0.236(11) Uani 0.45(2) 1 d D . P B 4 H83C H 0.6604 0.7049 0.2881 0.283 Uiso 0.45(2) 1 calc R U P B 4 H83D H 0.5580 0.7186 0.3137 0.283 Uiso 0.45(2) 1 calc R U P B 4 C84B C 0.580(4) 0.7577(12) 0.250(2) 0.236(11) Uani 0.45(2) 1 d D . P B 4 H84C H 0.6360 0.7811 0.2537 0.283 Uiso 0.45(2) 1 calc R U P B 4 H84D H 0.5734 0.7487 0.2151 0.283 Uiso 0.45(2) 1 calc R U P B 4 O12B O 0.491(4) 0.7768(16) 0.269(3) 0.236(11) Uani 0.45(2) 1 d D . P B 4 C85B C 0.499(6) 0.8294(15) 0.275(3) 0.236(11) Uani 0.45(2) 1 d D . P B 4 H85D H 0.5361 0.8372 0.3039 0.354 Uiso 0.45(2) 1 calc R U P B 4 H85E H 0.4327 0.8438 0.2769 0.354 Uiso 0.45(2) 1 calc R U P B 4 H85F H 0.5327 0.8433 0.2464 0.354 Uiso 0.45(2) 1 calc R U P B 4 C86 C 0.2712(18) 0.5739(7) 0.5823(8) 0.077(6) Uani 1 1 d . . . . . H86A H 0.3301 0.5530 0.5877 0.093 Uiso 1 1 calc R U . . . H86B H 0.2121 0.5532 0.5879 0.093 Uiso 1 1 calc R U . . . C87 C 0.2717(18) 0.6179(7) 0.6178(7) 0.076(6) Uani 1 1 d . . . . . H87A H 0.2228 0.6433 0.6082 0.092 Uiso 1 1 calc R U . . . H87B H 0.2566 0.6066 0.6511 0.092 Uiso 1 1 calc R U . . . C88 C 0.375(2) 0.6853(10) 0.6358(9) 0.106(8) Uani 1 1 d . . . . . H88A H 0.3514 0.6838 0.6697 0.128 Uiso 1 1 calc R U . . . H88B H 0.3318 0.7083 0.6177 0.128 Uiso 1 1 calc R U . . . C89 C 0.480(2) 0.7039(7) 0.6346(10) 0.138(12) Uani 1 1 d D . . . . H89A H 0.5257 0.6783 0.6473 0.166 Uiso 1 1 calc R U . . . H89B H 0.5000 0.7119 0.6010 0.166 Uiso 1 1 calc R U . . . C90 C 0.535(3) 0.7856(7) 0.6402(7) 0.155(8) Uani 0.67(3) 1 d D . P C 5 H90A H 0.4913 0.8030 0.6173 0.185 Uiso 0.67(3) 1 calc R U P C 5 H90B H 0.5919 0.7721 0.6218 0.185 Uiso 0.67(3) 1 calc R U P C 5 C91 C 0.5724(19) 0.8221(9) 0.6785(12) 0.155(8) Uani 0.67(3) 1 d D . P C 5 H91A H 0.6202 0.8054 0.7000 0.185 Uiso 0.67(3) 1 calc R U P C 5 H91B H 0.6061 0.8504 0.6627 0.185 Uiso 0.67(3) 1 calc R U P C 5 O16 O 0.4911(19) 0.8399(10) 0.7062(9) 0.155(8) Uani 0.67(3) 1 d D . P C 5 C92 C 0.526(3) 0.8649(16) 0.7481(10) 0.155(8) Uani 0.67(3) 1 d D . P C 5 H92A H 0.5986 0.8642 0.7484 0.232 Uiso 0.67(3) 1 calc R U P C 5 H92B H 0.5015 0.8482 0.7771 0.232 Uiso 0.67(3) 1 calc R U P C 5 H92C H 0.5036 0.8994 0.7478 0.232 Uiso 0.67(3) 1 calc R U P C 5 C90B C 0.562(3) 0.7783(13) 0.6497(15) 0.155(8) Uani 0.33(3) 1 d D . P C 6 H90C H 0.5588 0.7854 0.6147 0.185 Uiso 0.33(3) 1 calc R U P C 6 H90D H 0.6261 0.7620 0.6565 0.185 Uiso 0.33(3) 1 calc R U P C 6 C91B C 0.555(3) 0.8267(8) 0.6784(11) 0.155(8) Uani 0.33(3) 1 d D . P C 6 H91C H 0.6052 0.8505 0.6668 0.185 Uiso 0.33(3) 1 calc R U P C 6 H91D H 0.4892 0.8419 0.6734 0.185 Uiso 0.33(3) 1 calc R U P C 6 O16B O 0.569(6) 0.8168(13) 0.7285(11) 0.155(8) Uani 0.33(3) 1 d D . P C 6 C92B C 0.599(7) 0.861(2) 0.7524(15) 0.155(8) Uani 0.33(3) 1 d D . P C 6 H92D H 0.6406 0.8810 0.7307 0.232 Uiso 0.33(3) 1 calc R U P C 6 H92E H 0.6365 0.8527 0.7816 0.232 Uiso 0.33(3) 1 calc R U P C 6 H92F H 0.5408 0.8805 0.7614 0.232 Uiso 0.33(3) 1 calc R U P C 6 O17 O 0.4341(9) 0.3901(5) 0.4168(5) 0.071(3) Uani 1 1 d . . . . . O18 O 0.4686(12) 0.4173(5) 0.3364(5) 0.090(4) Uani 1 1 d . . . . . O19 O 0.4400(11) 0.3309(5) 0.3524(5) 0.084(4) Uani 1 1 d . . . . . O20 O 0.3065(10) 0.3906(5) 0.3620(5) 0.077(4) Uani 1 1 d . . . . . C93 C 0.2593(19) 0.3758(9) 0.3152(9) 0.094(7) Uani 1 1 d . . . . . H93 H 0.3116 0.3694 0.2905 0.113 Uiso 1 1 calc R U . . . C94 C 0.1974(15) 0.4163(11) 0.2990(7) 0.094(8) Uani 1 1 d . . . . . H94 H 0.1511 0.4235 0.3262 0.113 Uiso 1 1 calc R U . . . C95 C 0.1338(19) 0.4022(11) 0.2563(9) 0.110(8) Uani 1 1 d . . . . . H95A H 0.0867 0.4293 0.2493 0.132 Uiso 1 1 calc R U . . . H95B H 0.1756 0.3973 0.2274 0.132 Uiso 1 1 calc R U . . . C96 C 0.0790(19) 0.3556(10) 0.2672(8) 0.093(7) Uani 1 1 d . . . . . H96A H 0.0393 0.3463 0.2385 0.111 Uiso 1 1 calc R U . . . H96B H 0.0329 0.3619 0.2942 0.111 Uiso 1 1 calc R U . . . C97 C 0.144(2) 0.3126(10) 0.2803(9) 0.103(8) Uani 1 1 d . . . . . H97 H 0.1918 0.3084 0.2531 0.124 Uiso 1 1 calc R U . . . C98 C 0.2027(19) 0.3298(8) 0.3235(8) 0.088(6) Uani 1 1 d . . . . . H98A H 0.1571 0.3352 0.3509 0.106 Uiso 1 1 calc R U . . . H98B H 0.2489 0.3030 0.3329 0.106 Uiso 1 1 calc R U . . . C99 C 0.2573(18) 0.4654(9) 0.2902(8) 0.089(7) Uani 1 1 d . . . . . H99 H 0.3012 0.4706 0.3188 0.107 Uiso 1 1 calc R U . . . C100 C 0.1881(19) 0.5136(9) 0.2849(9) 0.099(8) Uani 1 1 d . . . . . H10A H 0.2218 0.5425 0.2986 0.149 Uiso 1 1 calc R U . . . H10B H 0.1262 0.5080 0.3022 0.149 Uiso 1 1 calc R U . . . H10C H 0.1743 0.5196 0.2506 0.149 Uiso 1 1 calc R U . . . C101 C 0.323(2) 0.4628(9) 0.2446(10) 0.120(11) Uani 1 1 d . . . . . H10D H 0.3638 0.4328 0.2459 0.180 Uiso 1 1 calc R U . . . H10E H 0.3656 0.4921 0.2433 0.180 Uiso 1 1 calc R U . . . H10F H 0.2814 0.4618 0.2157 0.180 Uiso 1 1 calc R U . . . C102 C 0.096(3) 0.2613(14) 0.2890(11) 0.170(18) Uani 1 1 d . . . . . H10G H 0.1381 0.2416 0.3105 0.256 Uiso 1 1 calc R U . . . H10H H 0.0887 0.2439 0.2581 0.256 Uiso 1 1 calc R U . . . H10I H 0.0313 0.2657 0.3039 0.256 Uiso 1 1 calc R U . . . F1 F 0.3813(13) 0.4181(8) 0.5860(7) 0.154(5) Uani 0.699(17) 1 d D . P D 7 F2 F 0.2208(13) 0.4096(7) 0.5938(7) 0.154(5) Uani 0.699(17) 1 d D . P D 7 F3 F 0.2971(16) 0.4715(6) 0.6300(7) 0.154(5) Uani 0.699(17) 1 d D . P D 7 F4 F 0.3184(17) 0.3949(7) 0.6558(6) 0.154(5) Uani 0.699(17) 1 d D . P D 7 B1 B 0.3044(10) 0.4235(4) 0.6164(4) 0.053(8) Uani 0.699(17) 1 d D . P D 7 F1B F 0.4570(19) 0.4338(15) 0.6061(15) 0.154(5) Uani 0.301(17) 1 d D . P D 8 F2B F 0.309(3) 0.4195(15) 0.5761(10) 0.154(5) Uani 0.301(17) 1 d D . P D 8 F3B F 0.326(3) 0.4667(11) 0.6407(13) 0.154(5) Uani 0.301(17) 1 d D . P D 8 F4B F 0.353(3) 0.3861(11) 0.6456(12) 0.154(5) Uani 0.301(17) 1 d D . P D 8 B1B B 0.3613(18) 0.4265(8) 0.6171(8) 0.053(8) Uani 0.301(17) 1 d D . P D 8 O21 O 0.426(2) 0.0206(12) 0.4203(11) 0.161(8) Uani 0.66(3) 1 d D . P E 9 C103 C 0.360(2) 0.0029(18) 0.3817(13) 0.161(8) Uani 0.66(3) 1 d D . P E 9 H10J H 0.3068 0.0269 0.3740 0.193 Uiso 0.66(3) 1 calc R U P E 9 H10K H 0.3312 -0.0302 0.3888 0.193 Uiso 0.66(3) 1 calc R U P E 9 C104 C 0.438(3) 0.0010(16) 0.3437(10) 0.161(8) Uani 0.66(3) 1 d D . P E 9 H10L H 0.4562 -0.0340 0.3372 0.193 Uiso 0.66(3) 1 calc R U P E 9 H10M H 0.4128 0.0156 0.3133 0.193 Uiso 0.66(3) 1 calc R U P E 9 C105 C 0.528(2) 0.0291(19) 0.3594(11) 0.161(8) Uani 0.66(3) 1 d D . P E 9 H10N H 0.5284 0.0623 0.3441 0.193 Uiso 0.66(3) 1 calc R U P E 9 H10O H 0.5878 0.0111 0.3487 0.193 Uiso 0.66(3) 1 calc R U P E 9 C106 C 0.531(2) 0.0349(18) 0.4133(12) 0.161(8) Uani 0.66(3) 1 d D . P E 9 H10P H 0.5770 0.0117 0.4292 0.193 Uiso 0.66(3) 1 calc R U P E 9 H10Q H 0.5444 0.0695 0.4236 0.193 Uiso 0.66(3) 1 calc R U P E 9 O22 O 0.447(3) -0.012(2) 0.4285(15) 0.161(8) Uani 0.34(3) 1 d D . P E 10 C113 C 0.368(2) 0.006(3) 0.396(2) 0.161(8) Uani 0.34(3) 1 d D . P E 10 H11A H 0.3219 0.0288 0.4122 0.193 Uiso 0.34(3) 1 calc R U P E 10 H11B H 0.3309 -0.0218 0.3806 0.193 Uiso 0.34(3) 1 calc R U P E 10 C114 C 0.437(3) 0.031(2) 0.3618(16) 0.161(8) Uani 0.34(3) 1 d D . P E 10 H11C H 0.4168 0.0241 0.3281 0.193 Uiso 0.34(3) 1 calc R U P E 10 H11D H 0.4328 0.0676 0.3668 0.193 Uiso 0.34(3) 1 calc R U P E 10 C115 C 0.541(3) 0.014(3) 0.3696(16) 0.161(8) Uani 0.34(3) 1 d D . P E 10 H11E H 0.5578 -0.0111 0.3451 0.193 Uiso 0.34(3) 1 calc R U P E 10 H11F H 0.5861 0.0428 0.3653 0.193 Uiso 0.34(3) 1 calc R U P E 10 C116 C 0.554(3) -0.007(3) 0.4192(17) 0.161(8) Uani 0.34(3) 1 d D . P E 10 H11G H 0.5885 -0.0394 0.4190 0.193 Uiso 0.34(3) 1 calc R U P E 10 H11H H 0.5863 0.0162 0.4418 0.193 Uiso 0.34(3) 1 calc R U P E 10 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 0.0455(7) 0.0451(7) 0.0920(10) 0.0014(7) -0.0060(6) 0.0019(6) Ag2 0.0475(7) 0.0504(7) 0.0993(11) 0.0044(7) 0.0018(7) 0.0000(6) Fe1 0.0365(13) 0.0439(14) 0.127(2) 0.0085(15) -0.0124(15) -0.0044(11) Fe2 0.0434(14) 0.0433(13) 0.106(2) 0.0024(13) 0.0014(14) 0.0027(11) S1 0.056(3) 0.069(3) 0.076(4) -0.001(3) -0.001(3) -0.001(2) O1 0.045(7) 0.046(7) 0.125(12) -0.017(8) 0.001(7) 0.001(6) O2 0.087(11) 0.070(9) 0.118(12) -0.022(8) 0.015(10) -0.019(8) O3 0.094(11) 0.089(11) 0.125(13) -0.032(10) 0.009(10) -0.016(9) O4 0.086(11) 0.096(12) 0.140(15) -0.001(11) -0.010(10) -0.020(10) O13 0.061(7) 0.059(7) 0.068(8) -0.002(7) -0.010(6) 0.007(6) O14 0.069(9) 0.076(9) 0.087(10) -0.019(7) -0.001(8) -0.014(7) O15 0.173(19) 0.127(15) 0.122(14) -0.053(12) 0.055(15) -0.063(15) N1 0.024(6) 0.037(7) 0.125(13) -0.004(8) -0.016(8) 0.003(5) N2 0.023(6) 0.042(7) 0.110(14) 0.001(8) 0.000(8) -0.001(5) N3 0.028(6) 0.036(6) 0.092(11) 0.013(7) -0.001(7) 0.001(5) N4 0.040(7) 0.052(8) 0.079(11) -0.007(8) 0.005(8) -0.004(6) C1 0.019(7) 0.052(9) 0.097(14) 0.001(9) 0.002(8) -0.004(7) C2 0.021(7) 0.053(10) 0.110(17) 0.014(11) 0.006(9) 0.002(7) C3 0.027(8) 0.053(10) 0.130(18) 0.002(11) -0.011(10) 0.009(8) C4 0.053(10) 0.050(10) 0.074(12) 0.003(9) -0.014(10) -0.008(8) C5 0.044(10) 0.057(11) 0.087(14) 0.006(10) -0.013(10) -0.003(8) C6 0.032(9) 0.067(11) 0.099(14) -0.003(10) -0.009(10) -0.001(9) C7 0.040(9) 0.062(11) 0.120(17) 0.020(11) 0.009(11) 0.002(8) C8 0.028(8) 0.058(11) 0.121(17) 0.021(11) 0.010(10) 0.011(7) C9 0.033(9) 0.041(9) 0.148(19) -0.004(11) -0.022(12) -0.003(8) C10 0.057(11) 0.048(11) 0.121(17) 0.010(11) -0.026(11) -0.017(9) C11 0.051(10) 0.037(9) 0.106(16) 0.006(9) -0.019(10) -0.002(7) C12 0.029(8) 0.041(9) 0.124(16) 0.018(10) -0.023(10) -0.008(7) C13 0.017(7) 0.044(10) 0.19(2) 0.019(12) -0.011(11) -0.005(7) C14 0.045(12) 0.046(12) 0.24(4) 0.013(17) -0.027(19) 0.000(9) C15 0.064(15) 0.047(12) 0.20(3) 0.028(15) -0.053(18) -0.010(11) C16 0.049(11) 0.079(14) 0.116(18) 0.017(13) -0.018(12) -0.008(10) C17 0.028(8) 0.041(9) 0.083(13) 0.005(8) -0.005(8) -0.011(7) C18 0.034(9) 0.063(12) 0.105(18) -0.007(11) -0.009(10) -0.012(8) C19 0.027(8) 0.070(12) 0.088(15) 0.000(11) 0.003(9) 0.011(7) C20 0.021(8) 0.070(13) 0.105(17) -0.002(12) -0.004(9) 0.008(8) C21 0.052(11) 0.062(11) 0.062(12) 0.008(9) 0.006(9) 0.007(9) C22 0.038(9) 0.058(11) 0.100(14) 0.015(11) -0.011(10) -0.002(8) C23 0.027(8) 0.076(12) 0.072(12) -0.014(10) -0.006(8) 0.001(7) C24 0.048(9) 0.064(11) 0.068(12) -0.010(9) -0.007(9) -0.006(8) C25 0.036(9) 0.040(9) 0.085(13) -0.009(8) -0.011(9) -0.005(7) C26 0.044(9) 0.056(10) 0.070(11) -0.007(9) 0.007(8) -0.003(8) C27 0.045(9) 0.046(9) 0.077(13) 0.010(8) 0.004(9) -0.002(7) C28 0.026(8) 0.062(11) 0.086(13) 0.006(10) -0.007(8) -0.005(7) C29 0.021(7) 0.060(10) 0.115(15) -0.005(11) 0.008(10) -0.015(8) C30 0.044(9) 0.023(8) 0.130(19) 0.002(9) -0.019(12) -0.001(7) C31 0.046(11) 0.045(11) 0.13(2) 0.009(11) -0.010(12) -0.008(8) C32 0.038(9) 0.081(13) 0.080(13) 0.035(10) -0.005(9) 0.007(9) C33 0.048(10) 0.067(12) 0.094(16) 0.007(11) 0.009(11) 0.000(9) C34 0.13(2) 0.076(15) 0.116(19) -0.017(14) 0.045(17) -0.014(14) C35 0.082(17) 0.094(18) 0.15(2) -0.038(17) 0.011(16) -0.024(14) C36 0.102(18) 0.086(16) 0.099(17) -0.003(12) -0.014(15) -0.024(15) C37 0.14(2) 0.103(18) 0.077(16) -0.030(13) 0.013(16) -0.043(17) C38 0.089(17) 0.099(19) 0.13(2) -0.017(17) -0.029(16) -0.002(15) C39 0.091(18) 0.13(2) 0.14(2) -0.033(19) 0.000(17) -0.025(17) O5 0.082(10) 0.064(8) 0.064(9) -0.005(6) -0.002(7) 0.002(7) C40 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C41 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) O6 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C42 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C43 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) O7 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C44 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C45 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) O8 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C46 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C40B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C41B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) O6B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C42B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C43B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) O7B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C44B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C45B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) O8B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C46B 0.219(17) 0.158(12) 0.127(9) 0.018(8) -0.046(10) 0.042(10) C47 0.030(8) 0.053(10) 0.082(13) -0.010(9) -0.011(9) -0.008(7) C48 0.020(7) 0.079(12) 0.070(13) -0.005(10) 0.003(8) 0.007(8) C49 0.027(7) 0.043(8) 0.073(11) -0.003(8) -0.003(8) 0.003(6) C50 0.057(11) 0.058(11) 0.074(13) -0.004(10) -0.004(10) 0.003(9) C51 0.055(10) 0.037(9) 0.089(13) -0.006(9) -0.002(10) -0.003(8) C52 0.055(10) 0.055(9) 0.050(10) -0.001(8) -0.004(9) 0.008(8) C53 0.032(8) 0.058(10) 0.067(11) 0.000(9) -0.011(8) 0.006(7) C54 0.036(8) 0.046(9) 0.065(11) -0.006(8) 0.001(8) 0.009(6) C55 0.030(8) 0.060(10) 0.098(14) -0.013(9) -0.003(9) 0.009(8) C56 0.042(9) 0.049(10) 0.097(14) 0.000(9) -0.009(9) -0.001(8) C57 0.050(10) 0.055(11) 0.086(14) -0.016(10) 0.015(10) 0.004(8) C58 0.048(10) 0.042(9) 0.089(13) -0.006(9) -0.001(10) -0.005(8) C59 0.041(10) 0.058(11) 0.15(2) 0.012(13) -0.007(12) 0.007(8) C60 0.050(11) 0.041(10) 0.17(2) -0.015(12) -0.016(14) 0.000(8) C61 0.041(10) 0.046(10) 0.19(3) 0.041(13) 0.015(15) 0.011(8) C62 0.037(9) 0.036(8) 0.141(18) -0.007(10) 0.021(11) -0.002(7) C63 0.042(9) 0.060(10) 0.078(13) 0.019(10) -0.002(10) -0.011(8) C64 0.039(8) 0.052(9) 0.070(12) -0.006(10) 0.001(9) 0.005(7) C65 0.023(8) 0.072(12) 0.080(13) -0.001(10) 0.001(8) -0.001(7) C66 0.025(8) 0.050(10) 0.082(13) -0.001(9) 0.002(8) 0.005(6) C67 0.041(9) 0.077(12) 0.056(12) -0.011(10) 0.000(9) -0.005(8) C68 0.036(9) 0.050(10) 0.064(11) 0.001(8) 0.001(8) -0.003(7) C69 0.039(9) 0.059(10) 0.077(12) 0.000(9) -0.010(9) 0.000(8) C70 0.042(9) 0.058(10) 0.046(10) -0.005(8) -0.003(7) 0.015(7) C71 0.034(8) 0.063(11) 0.073(12) 0.001(9) -0.004(8) 0.012(7) C72 0.046(9) 0.051(10) 0.063(12) 0.001(8) 0.002(8) -0.005(8) C73 0.036(9) 0.085(13) 0.039(10) -0.020(8) -0.011(7) -0.003(8) C74 0.039(9) 0.069(12) 0.078(13) 0.006(10) -0.013(9) -0.001(8) C75 0.037(9) 0.059(11) 0.093(13) -0.022(10) 0.006(9) 0.004(8) C76 0.077(13) 0.041(9) 0.088(15) -0.005(9) -0.005(12) -0.011(9) C77 0.081(13) 0.028(9) 0.109(17) 0.011(9) -0.020(13) -0.004(9) C78 0.042(9) 0.069(11) 0.072(12) 0.005(9) 0.002(9) -0.012(9) O9 0.050(7) 0.046(6) 0.063(8) -0.005(5) -0.004(6) 0.008(5) C79 0.061(11) 0.052(10) 0.081(13) -0.005(9) -0.007(10) 0.016(9) C80 0.082(14) 0.082(13) 0.066(12) -0.012(10) -0.012(11) 0.014(12) O10 0.100(11) 0.094(11) 0.098(11) 0.002(9) 0.003(8) 0.030(10) C81 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C82 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) O11 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C83 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C84 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) O12 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C85 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C81B 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C82B 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) O11B 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C83B 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C84B 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) O12B 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C85B 0.24(3) 0.21(2) 0.261(19) 0.04(2) 0.01(2) 0.01(2) C86 0.073(13) 0.069(12) 0.089(16) 0.022(11) -0.002(13) -0.005(11) C87 0.100(16) 0.081(13) 0.049(11) -0.013(9) 0.001(11) -0.002(12) C88 0.12(2) 0.11(2) 0.086(17) -0.019(14) 0.014(16) -0.014(17) C89 0.14(3) 0.17(3) 0.11(2) -0.04(2) 0.02(2) -0.07(2) C90 0.17(2) 0.106(13) 0.19(2) -0.017(11) 0.047(17) -0.031(13) C91 0.17(2) 0.106(13) 0.19(2) -0.017(11) 0.047(17) -0.031(13) O16 0.17(2) 0.106(13) 0.19(2) -0.017(11) 0.047(17) -0.031(13) C92 0.17(2) 0.106(13) 0.19(2) -0.017(11) 0.047(17) -0.031(13) C90B 0.17(2) 0.106(13) 0.19(2) -0.017(11) 0.047(17) -0.031(13) C91B 0.17(2) 0.106(13) 0.19(2) -0.017(11) 0.047(17) -0.031(13) O16B 0.17(2) 0.106(13) 0.19(2) -0.017(11) 0.047(17) -0.031(13) C92B 0.17(2) 0.106(13) 0.19(2) -0.017(11) 0.047(17) -0.031(13) O17 0.053(7) 0.099(10) 0.060(8) 0.003(7) -0.005(6) -0.003(7) O18 0.092(10) 0.086(10) 0.091(10) 0.021(8) 0.004(8) -0.013(8) O19 0.085(10) 0.074(9) 0.094(10) -0.008(7) -0.001(8) 0.012(8) O20 0.073(9) 0.088(10) 0.070(9) -0.013(7) 0.002(7) -0.013(7) C93 0.096(17) 0.100(17) 0.086(16) 0.010(13) -0.022(14) -0.005(14) C94 0.062(13) 0.17(3) 0.047(12) -0.007(14) 0.000(10) 0.008(15) C95 0.099(18) 0.14(2) 0.092(17) -0.042(17) -0.002(15) -0.004(19) C96 0.092(17) 0.12(2) 0.064(15) 0.000(13) -0.007(12) -0.014(16) C97 0.102(19) 0.12(2) 0.083(17) 0.009(15) -0.004(15) -0.031(17) C98 0.100(17) 0.091(16) 0.074(15) 0.001(12) -0.001(13) -0.011(14) C99 0.085(16) 0.101(17) 0.080(15) 0.005(12) 0.019(13) 0.007(13) C100 0.096(18) 0.108(19) 0.094(17) -0.004(14) 0.000(14) 0.022(15) C101 0.16(3) 0.064(14) 0.14(2) -0.011(14) -0.05(2) 0.006(15) C102 0.19(3) 0.23(4) 0.10(2) 0.03(2) -0.02(2) -0.14(3) F1 0.178(14) 0.125(7) 0.158(9) -0.034(6) -0.047(9) 0.028(9) F2 0.178(14) 0.125(7) 0.158(9) -0.034(6) -0.047(9) 0.028(9) F3 0.178(14) 0.125(7) 0.158(9) -0.034(6) -0.047(9) 0.028(9) F4 0.178(14) 0.125(7) 0.158(9) -0.034(6) -0.047(9) 0.028(9) B1 0.06(2) 0.049(13) 0.050(15) -0.015(10) -0.035(16) 0.019(14) F1B 0.178(14) 0.125(7) 0.158(9) -0.034(6) -0.047(9) 0.028(9) F2B 0.178(14) 0.125(7) 0.158(9) -0.034(6) -0.047(9) 0.028(9) F3B 0.178(14) 0.125(7) 0.158(9) -0.034(6) -0.047(9) 0.028(9) F4B 0.178(14) 0.125(7) 0.158(9) -0.034(6) -0.047(9) 0.028(9) B1B 0.06(2) 0.049(13) 0.050(15) -0.015(10) -0.035(16) 0.019(14) O21 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) C103 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) C104 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) C105 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) C106 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) O22 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) C113 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) C114 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) C115 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) C116 0.153(17) 0.154(18) 0.176(15) 0.035(16) 0.003(15) 0.002(16) _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 2.130(13) . ? Ag1 N3 2.141(11) . ? Ag1 Ag2 3.2594(18) . ? Ag2 N4 2.129(14) . ? Ag2 N2 2.147(13) . ? Fe1 C16 1.99(2) . ? Fe1 C30 2.025(18) . ? Fe1 C32 2.034(18) . ? Fe1 C31 2.044(19) . ? Fe1 C14 2.05(2) . ? Fe1 C15 2.05(2) . ? Fe1 C13 2.063(18) . ? Fe1 C12 2.066(15) . ? Fe1 C29 2.07(2) . ? Fe1 C28 2.094(16) . ? Fe2 C76 2.01(2) . ? Fe2 C78 2.015(19) . ? Fe2 C77 2.02(2) . ? Fe2 C59 2.03(2) . ? Fe2 C62 2.030(17) . ? Fe2 C61 2.041(19) . ? Fe2 C58 2.048(18) . ? Fe2 C60 2.05(2) . ? Fe2 C74 2.056(17) . ? Fe2 C75 2.063(18) . ? S1 O17 1.396(13) . ? S1 O18 1.433(14) . ? S1 O19 1.437(14) . ? S1 O20 1.611(15) . ? O1 C2 1.34(2) . ? O1 C33 1.42(2) . ? O2 C35 1.37(3) . ? O2 C34 1.49(3) . ? O3 C37 1.39(3) . ? O3 C36 1.41(3) . ? O4 C38 1.43(3) . ? O4 C39 1.50(3) . ? O13 C64 1.34(2) . ? O13 C86 1.39(2) . ? O14 C88 1.41(3) . ? O14 C87 1.45(3) . ? O15 C89 1.38(2) . ? O15 C90 1.426(3) . ? O15 C90B 1.426(3) . ? N1 C5 1.35(2) . ? N1 C1 1.35(2) . ? N2 C17 1.29(2) . ? N2 C21 1.38(2) . ? N3 C51 1.33(2) . ? N3 C47 1.36(2) . ? N4 C63 1.33(2) . ? N4 C67 1.35(2) . ? C1 C2 1.38(2) . ? C1 H1 0.9500 . ? C2 C3 1.43(3) . ? C3 C4 1.40(3) . ? C3 C6 1.45(3) . ? C4 C5 1.33(2) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C11 1.40(3) . ? C6 C7 1.47(3) . ? C7 C8 1.37(2) . ? C7 H7 0.9500 . ? C8 C9 1.38(3) . ? C8 H8 0.9500 . ? C9 C10 1.39(3) . ? C9 C12 1.46(2) . ? C10 C11 1.39(2) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.44(3) . ? C12 C16 1.46(3) . ? C13 C14 1.47(3) . ? C13 H13 0.9500 . ? C14 C15 1.44(4) . ? C14 H14 0.9500 . ? C15 C16 1.41(3) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.36(2) . ? C17 H17 0.9500 . ? C18 C19 1.44(3) . ? C18 H18 0.9500 . ? C19 C22 1.44(3) . ? C19 C20 1.46(2) . ? C20 O5 1.326(16) . ? C20 C21 1.36(3) . ? C21 H21 0.9500 . ? C22 C27 1.38(2) . ? C22 C23 1.40(3) . ? C23 C24 1.37(2) . ? C23 H23 0.9500 . ? C24 C25 1.46(2) . ? C24 H24 0.9500 . ? C25 C28 1.41(2) . ? C25 C26 1.41(2) . ? C26 C27 1.36(2) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C32 1.40(2) . ? C28 C29 1.47(3) . ? C29 C30 1.46(2) . ? C29 H29 0.9500 . ? C30 C31 1.39(3) . ? C30 H30 0.9500 . ? C31 C32 1.46(3) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C34 1.48(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.49(3) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.43(3) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? O5 C40 1.426(3) . ? O5 C40B 1.426(3) . ? C40 C41 1.530(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 O6 1.426(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? O6 C42 1.426(3) . ? C42 C43 1.530(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 O7 1.425(3) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? O7 C44 1.426(3) . ? C44 C45 1.530(3) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 O8 1.426(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? O8 C46 1.426(3) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C40B C41B 1.530(3) . ? C40B H40C 0.9900 . ? C40B H40D 0.9900 . ? C41B O6B 1.426(3) . ? C41B H41C 0.9900 . ? C41B H41D 0.9900 . ? O6B C42B 1.426(3) . ? C42B C43B 1.530(3) . ? C42B H42C 0.9900 . ? C42B H42D 0.9900 . ? C43B O7B 1.426(3) . ? C43B H43C 0.9900 . ? C43B H43D 0.9900 . ? O7B C44B 1.426(3) . ? C44B C45B 1.530(3) . ? C44B H44C 0.9900 . ? C44B H44D 0.9900 . ? C45B O8B 1.426(3) . ? C45B H45C 0.9900 . ? C45B H45D 0.9900 . ? O8B C46B 1.426(3) . ? C46B H46D 0.9800 . ? C46B H46E 0.9800 . ? C46B H46F 0.9800 . ? C47 C48 1.40(2) . ? C47 H47 0.9500 . ? C48 O9 1.33(2) . ? C48 C49 1.41(2) . ? C49 C50 1.38(3) . ? C49 C52 1.48(2) . ? C50 C51 1.37(2) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C57 1.37(2) . ? C52 C53 1.43(2) . ? C53 C54 1.32(2) . ? C53 H53 0.9500 . ? C54 C55 1.38(2) . ? C54 H54 0.9500 . ? C55 C56 1.45(2) . ? C55 C58 1.47(2) . ? C56 C57 1.38(2) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C59 1.38(3) . ? C58 C62 1.39(3) . ? C59 C60 1.45(3) . ? C59 H59 0.9500 . ? C60 C61 1.45(3) . ? C60 H60 0.9500 . ? C61 C62 1.42(2) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C64 1.40(2) . ? C63 H63 0.9500 . ? C64 C65 1.45(3) . ? C65 C66 1.41(2) . ? C65 C68 1.43(2) . ? C66 C67 1.35(2) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C68 C73 1.38(2) . ? C68 C69 1.44(2) . ? C69 C70 1.35(2) . ? C69 H69 0.9500 . ? C70 C71 1.39(2) . ? C70 H70 0.9500 . ? C71 C72 1.41(2) . ? C71 C74 1.46(2) . ? C72 C73 1.39(2) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C74 C75 1.42(2) . ? C74 C78 1.44(3) . ? C75 C76 1.40(3) . ? C75 H75 0.9500 . ? C76 C77 1.42(3) . ? C76 H76 0.9500 . ? C77 C78 1.36(2) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? O9 C79 1.426(3) . ? C79 C80 1.530(3) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 O10 1.425(3) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? O10 C81 1.426(3) . ? O10 C81B 1.426(3) . ? C81 C82 1.530(3) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 O11 1.426(3) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? O11 C83 1.426(3) . ? C83 C84 1.530(3) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 O12 1.426(3) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? O12 C85 1.426(3) . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C81B C82B 1.530(3) . ? C81B H81C 0.9900 . ? C81B H81D 0.9900 . ? C82B O11B 1.426(3) . ? C82B H82C 0.9900 . ? C82B H82D 0.9900 . ? O11B C83B 1.426(3) . ? C83B C84B 1.530(3) . ? C83B H83C 0.9900 . ? C83B H83D 0.9900 . ? C84B O12B 1.426(3) . ? C84B H84C 0.9900 . ? C84B H84D 0.9900 . ? O12B C85B 1.426(3) . ? C85B H85D 0.9800 . ? C85B H85E 0.9800 . ? C85B H85F 0.9800 . ? C86 C87 1.54(3) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 C89 1.52(4) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 C91 1.530(3) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 O16 1.426(3) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? O16 C92 1.426(3) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C90B C91B 1.530(3) . ? C90B H90C 0.9900 . ? C90B H90D 0.9900 . ? C91B O16B 1.426(3) . ? C91B H91C 0.9900 . ? C91B H91D 0.9900 . ? O16B C92B 1.426(3) . ? C92B H92D 0.9800 . ? C92B H92E 0.9800 . ? C92B H92F 0.9800 . ? O20 C93 1.50(3) . ? C93 C94 1.45(3) . ? C93 C98 1.48(3) . ? C93 H93 1.0000 . ? C94 C95 1.51(3) . ? C94 C99 1.57(3) . ? C94 H94 1.0000 . ? C95 C96 1.49(3) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 C97 1.50(3) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 C98 1.51(3) . ? C97 C102 1.55(4) . ? C97 H97 1.0000 . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 C101 1.55(4) . ? C99 C100 1.61(3) . ? C99 H99 1.0000 . ? C100 H10A 0.9800 . ? C100 H10B 0.9800 . ? C100 H10C 0.9800 . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? C101 H10F 0.9800 . ? C102 H10G 0.9800 . ? C102 H10H 0.9800 . ? C102 H10I 0.9800 . ? F1 B1 1.350(10) . ? F2 B1 1.349(10) . ? F3 B1 1.350(10) . ? F4 B1 1.349(10) . ? F1B B1B 1.350(10) . ? F2B B1B 1.350(10) . ? F3B B1B 1.350(10) . ? F4B B1B 1.349(10) . ? O21 C103 1.480(3) . ? O21 C106 1.480(3) . ? C103 C104 1.500(3) . ? C103 H10J 0.9900 . ? C103 H10K 0.9900 . ? C104 C105 1.499(3) . ? C104 H10L 0.9900 . ? C104 H10M 0.9900 . ? C105 C106 1.499(3) . ? C105 H10N 0.9900 . ? C105 H10O 0.9900 . ? C106 H10P 0.9900 . ? C106 H10Q 0.9900 . ? O22 C116 1.480(3) . ? O22 C113 1.480(3) . ? C113 C114 1.500(3) . ? C113 H11A 0.9900 . ? C113 H11B 0.9900 . ? C114 C115 1.500(3) . ? C114 H11C 0.9900 . ? C114 H11D 0.9900 . ? C115 C116 1.500(3) . ? C115 H11E 0.9900 . ? C115 H11F 0.9900 . ? C116 H11G 0.9900 . ? C116 H11H 0.9900 . ? 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 N3 175.6(7) . . ? N1 Ag1 Ag2 87.8(3) . . ? N3 Ag1 Ag2 92.8(3) . . ? N4 Ag2 N2 168.8(5) . . ? N4 Ag2 Ag1 93.0(4) . . ? N2 Ag2 Ag1 95.7(3) . . ? C16 Fe1 C30 158.0(9) . . ? C16 Fe1 C32 105.9(9) . . ? C30 Fe1 C32 68.6(9) . . ? C16 Fe1 C31 121.8(10) . . ? C30 Fe1 C31 40.0(8) . . ? C32 Fe1 C31 42.0(7) . . ? C16 Fe1 C14 68.9(11) . . ? C30 Fe1 C14 107.0(9) . . ? C32 Fe1 C14 156.1(11) . . ? C31 Fe1 C14 119.4(8) . . ? C16 Fe1 C15 40.8(8) . . ? C30 Fe1 C15 122.0(8) . . ? C32 Fe1 C15 119.9(12) . . ? C31 Fe1 C15 104.5(10) . . ? C14 Fe1 C15 41.0(11) . . ? C16 Fe1 C13 69.7(10) . . ? C30 Fe1 C13 122.6(10) . . ? C32 Fe1 C13 160.1(7) . . ? C31 Fe1 C13 156.8(8) . . ? C14 Fe1 C13 42.0(9) . . ? C15 Fe1 C13 70.3(11) . . ? C16 Fe1 C12 42.1(8) . . ? C30 Fe1 C12 158.6(10) . . ? C32 Fe1 C12 123.3(8) . . ? C31 Fe1 C12 160.4(10) . . ? C14 Fe1 C12 69.4(7) . . ? C15 Fe1 C12 70.0(8) . . ? C13 Fe1 C12 40.7(8) . . ? C16 Fe1 C29 157.9(8) . . ? C30 Fe1 C29 41.8(7) . . ? C32 Fe1 C29 68.5(8) . . ? C31 Fe1 C29 69.4(8) . . ? C14 Fe1 C29 124.9(12) . . ? C15 Fe1 C29 160.7(9) . . ? C13 Fe1 C29 107.8(9) . . ? C12 Fe1 C29 121.8(7) . . ? C16 Fe1 C28 120.8(8) . . ? C30 Fe1 C28 69.3(6) . . ? C32 Fe1 C28 39.6(7) . . ? C31 Fe1 C28 69.1(7) . . ? C14 Fe1 C28 163.0(12) . . ? C15 Fe1 C28 155.2(11) . . ? C13 Fe1 C28 124.9(8) . . ? C12 Fe1 C28 107.6(6) . . ? C29 Fe1 C28 41.4(7) . . ? C76 Fe2 C78 66.2(8) . . ? C76 Fe2 C77 41.4(8) . . ? C78 Fe2 C77 39.3(7) . . ? C76 Fe2 C59 126.4(9) . . ? C78 Fe2 C59 157.4(8) . . ? C77 Fe2 C59 162.5(8) . . ? C76 Fe2 C62 156.2(8) . . ? C78 Fe2 C62 109.6(8) . . ? C77 Fe2 C62 120.1(10) . . ? C59 Fe2 C62 66.7(9) . . ? C76 Fe2 C61 120.4(7) . . ? C78 Fe2 C61 124.3(10) . . ? C77 Fe2 C61 105.3(9) . . ? C59 Fe2 C61 68.7(10) . . ? C62 Fe2 C61 40.8(7) . . ? C76 Fe2 C58 162.5(8) . . ? C78 Fe2 C58 123.1(7) . . ? C77 Fe2 C58 155.2(9) . . ? C59 Fe2 C58 39.6(8) . . ? C62 Fe2 C58 39.8(8) . . ? C61 Fe2 C58 68.6(7) . . ? C76 Fe2 C60 106.8(8) . . ? C78 Fe2 C60 160.3(9) . . ? C77 Fe2 C60 123.2(8) . . ? C59 Fe2 C60 41.5(8) . . ? C62 Fe2 C60 68.9(9) . . ? C61 Fe2 C60 41.6(10) . . ? C58 Fe2 C60 69.1(7) . . ? C76 Fe2 C74 68.1(7) . . ? C78 Fe2 C74 41.3(7) . . ? C77 Fe2 C74 69.8(7) . . ? C59 Fe2 C74 121.0(8) . . ? C62 Fe2 C74 125.5(7) . . ? C61 Fe2 C74 161.9(10) . . ? C58 Fe2 C74 108.2(7) . . ? C60 Fe2 C74 155.6(10) . . ? C76 Fe2 C75 40.1(7) . . ? C78 Fe2 C75 67.0(8) . . ? C77 Fe2 C75 69.2(9) . . ? C59 Fe2 C75 109.2(9) . . ? C62 Fe2 C75 162.3(7) . . ? C61 Fe2 C75 155.8(8) . . ? C58 Fe2 C75 126.1(8) . . ? C60 Fe2 C75 120.5(9) . . ? C74 Fe2 C75 40.3(7) . . ? O17 S1 O18 115.2(9) . . ? O17 S1 O19 115.1(9) . . ? O18 S1 O19 113.6(9) . . ? O17 S1 O20 99.7(8) . . ? O18 S1 O20 105.3(9) . . ? O19 S1 O20 106.1(8) . . ? C2 O1 C33 118.3(14) . . ? C35 O2 C34 115.7(17) . . ? C37 O3 C36 111.4(19) . . ? C38 O4 C39 116.6(19) . . ? C64 O13 C86 120.7(14) . . ? C88 O14 C87 110.2(17) . . ? C89 O15 C90 111.9(13) . . ? C89 O15 C90B 111.9(13) . . ? C5 N1 C1 116.5(14) . . ? C5 N1 Ag1 122.9(12) . . ? C1 N1 Ag1 120.6(13) . . ? C17 N2 C21 117.1(15) . . ? C17 N2 Ag2 123.9(13) . . ? C21 N2 Ag2 118.9(12) . . ? C51 N3 C47 118.7(14) . . ? C51 N3 Ag1 123.6(12) . . ? C47 N3 Ag1 117.7(11) . . ? C63 N4 C67 117.9(15) . . ? C63 N4 Ag2 121.6(12) . . ? C67 N4 Ag2 120.5(12) . . ? N1 C1 C2 124.2(19) . . ? N1 C1 H1 117.9 . . ? C2 C1 H1 117.9 . . ? O1 C2 C1 122.8(18) . . ? O1 C2 C3 118.1(15) . . ? C1 C2 C3 119.1(18) . . ? C4 C3 C2 113.3(16) . . ? C4 C3 C6 124(2) . . ? C2 C3 C6 122.5(18) . . ? C5 C4 C3 124.6(19) . . ? C5 C4 H4 117.7 . . ? C3 C4 H4 117.7 . . ? C4 C5 N1 122.1(18) . . ? C4 C5 H5 118.9 . . ? N1 C5 H5 118.9 . . ? C11 C6 C3 119.0(17) . . ? C11 C6 C7 117.2(17) . . ? C3 C6 C7 123.8(18) . . ? C8 C7 C6 117.6(19) . . ? C8 C7 H7 121.2 . . ? C6 C7 H7 121.2 . . ? C7 C8 C9 123.7(18) . . ? C7 C8 H8 118.2 . . ? C9 C8 H8 118.2 . . ? C8 C9 C10 119.7(17) . . ? C8 C9 C12 116.8(19) . . ? C10 C9 C12 123(2) . . ? C9 C10 C11 119(2) . . ? C9 C10 H10 120.7 . . ? C11 C10 H10 120.7 . . ? C10 C11 C6 123(2) . . ? C10 C11 H11 118.4 . . ? C6 C11 H11 118.4 . . ? C13 C12 C9 129(2) . . ? C13 C12 C16 106.5(16) . . ? C9 C12 C16 124(2) . . ? C13 C12 Fe1 69.5(9) . . ? C9 C12 Fe1 127.9(11) . . ? C16 C12 Fe1 66.3(10) . . ? C12 C13 C14 107(2) . . ? C12 C13 Fe1 69.8(10) . . ? C14 C13 Fe1 68.3(12) . . ? C12 C13 H13 126.4 . . ? C14 C13 H13 126.4 . . ? Fe1 C13 H13 127.0 . . ? C15 C14 C13 109(2) . . ? C15 C14 Fe1 69.6(14) . . ? C13 C14 Fe1 69.6(10) . . ? C15 C14 H14 125.6 . . ? C13 C14 H14 125.6 . . ? Fe1 C14 H14 126.8 . . ? C16 C15 C14 107(2) . . ? C16 C15 Fe1 67.5(12) . . ? C14 C15 Fe1 69.3(15) . . ? C16 C15 H15 126.6 . . ? C14 C15 H15 126.6 . . ? Fe1 C15 H15 128.1 . . ? C15 C16 C12 111(2) . . ? C15 C16 Fe1 71.7(14) . . ? C12 C16 Fe1 71.6(11) . . ? C15 C16 H16 124.7 . . ? C12 C16 H16 124.7 . . ? Fe1 C16 H16 123.6 . . ? N2 C17 C18 124.6(18) . . ? N2 C17 H17 117.7 . . ? C18 C17 H17 117.7 . . ? C17 C18 C19 121.8(19) . . ? C17 C18 H18 119.1 . . ? C19 C18 H18 119.1 . . ? C22 C19 C18 122.1(18) . . ? C22 C19 C20 125.2(19) . . ? C18 C19 C20 112.7(17) . . ? O5 C20 C21 125.7(12) . . ? O5 C20 C19 114.6(17) . . ? C21 C20 C19 119.6(15) . . ? C20 C21 N2 124.1(16) . . ? C20 C21 H21 117.9 . . ? N2 C21 H21 117.9 . . ? C27 C22 C23 118.1(16) . . ? C27 C22 C19 123.2(18) . . ? C23 C22 C19 118.7(18) . . ? C24 C23 C22 122.5(18) . . ? C24 C23 H23 118.8 . . ? C22 C23 H23 118.8 . . ? C23 C24 C25 119.3(17) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C28 C25 C26 123.8(17) . . ? C28 C25 C24 120.8(16) . . ? C26 C25 C24 115.4(15) . . ? C27 C26 C25 123.6(17) . . ? C27 C26 H26 118.2 . . ? C25 C26 H26 118.2 . . ? C26 C27 C22 121.1(17) . . ? C26 C27 H27 119.5 . . ? C22 C27 H27 119.5 . . ? C32 C28 C25 127.1(18) . . ? C32 C28 C29 107.1(16) . . ? C25 C28 C29 125.8(17) . . ? C32 C28 Fe1 67.9(10) . . ? C25 C28 Fe1 129.0(11) . . ? C29 C28 Fe1 68.4(10) . . ? C30 C29 C28 106.0(18) . . ? C30 C29 Fe1 67.5(11) . . ? C28 C29 Fe1 70.2(10) . . ? C30 C29 H29 127.0 . . ? C28 C29 H29 127.0 . . ? Fe1 C29 H29 126.8 . . ? C31 C30 C29 110.1(16) . . ? C31 C30 Fe1 70.7(11) . . ? C29 C30 Fe1 70.7(9) . . ? C31 C30 H30 125.0 . . ? C29 C30 H30 125.0 . . ? Fe1 C30 H30 125.2 . . ? C30 C31 C32 106.5(18) . . ? C30 C31 Fe1 69.3(12) . . ? C32 C31 Fe1 68.6(10) . . ? C30 C31 H31 126.8 . . ? C32 C31 H31 126.8 . . ? Fe1 C31 H31 126.9 . . ? C28 C32 C31 110(2) . . ? C28 C32 Fe1 72.5(10) . . ? C31 C32 Fe1 69.4(11) . . ? C28 C32 H32 124.9 . . ? C31 C32 H32 124.9 . . ? Fe1 C32 H32 124.8 . . ? O1 C33 C34 106.9(17) . . ? O1 C33 H33A 110.3 . . ? C34 C33 H33A 110.3 . . ? O1 C33 H33B 110.3 . . ? C34 C33 H33B 110.3 . . ? H33A C33 H33B 108.6 . . ? C33 C34 O2 107.1(18) . . ? C33 C34 H34A 110.3 . . ? O2 C34 H34A 110.3 . . ? C33 C34 H34B 110.3 . . ? O2 C34 H34B 110.3 . . ? H34A C34 H34B 108.6 . . ? O2 C35 C36 110(2) . . ? O2 C35 H35A 109.7 . . ? C36 C35 H35A 109.7 . . ? O2 C35 H35B 109.7 . . ? C36 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? O3 C36 C35 110(2) . . ? O3 C36 H36A 109.6 . . ? C35 C36 H36A 109.6 . . ? O3 C36 H36B 109.6 . . ? C35 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? O3 C37 C38 110(2) . . ? O3 C37 H37A 109.6 . . ? C38 C37 H37A 109.6 . . ? O3 C37 H37B 109.6 . . ? C38 C37 H37B 109.6 . . ? H37A C37 H37B 108.1 . . ? O4 C38 C37 109(2) . . ? O4 C38 H38A 109.8 . . ? C37 C38 H38A 109.8 . . ? O4 C38 H38B 109.8 . . ? C37 C38 H38B 109.8 . . ? H38A C38 H38B 108.3 . . ? O4 C39 H39A 109.5 . . ? O4 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O4 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C20 O5 C40 115.6(10) . . ? C20 O5 C40B 115.6(11) . . ? O5 C40 C41 109.6(3) . . ? O5 C40 H40A 109.8 . . ? C41 C40 H40A 109.8 . . ? O5 C40 H40B 109.8 . . ? C41 C40 H40B 109.8 . . ? H40A C40 H40B 108.2 . . ? O6 C41 C40 109.5(3) . . ? O6 C41 H41A 109.8 . . ? C40 C41 H41A 109.8 . . ? O6 C41 H41B 109.8 . . ? C40 C41 H41B 109.8 . . ? H41A C41 H41B 108.2 . . ? C41 O6 C42 109.6(3) . . ? O6 C42 C43 109.6(3) . . ? O6 C42 H42A 109.7 . . ? C43 C42 H42A 109.7 . . ? O6 C42 H42B 109.7 . . ? C43 C42 H42B 109.7 . . ? H42A C42 H42B 108.2 . . ? O7 C43 C42 109.6(3) . . ? O7 C43 H43A 109.7 . . ? C42 C43 H43A 109.7 . . ? O7 C43 H43B 109.7 . . ? C42 C43 H43B 109.7 . . ? H43A C43 H43B 108.2 . . ? C43 O7 C44 109.5(3) . . ? O7 C44 C45 109.5(3) . . ? O7 C44 H44A 109.8 . . ? C45 C44 H44A 109.8 . . ? O7 C44 H44B 109.8 . . ? C45 C44 H44B 109.8 . . ? H44A C44 H44B 108.2 . . ? O8 C45 C44 109.5(3) . . ? O8 C45 H45A 109.8 . . ? C44 C45 H45A 109.8 . . ? O8 C45 H45B 109.8 . . ? C44 C45 H45B 109.8 . . ? H45A C45 H45B 108.2 . . ? C46 O8 C45 109.5(3) . . ? O8 C46 H46A 109.5 . . ? O8 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? O8 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O5 C40B C41B 109.6(3) . . ? O5 C40B H40C 109.8 . . ? C41B C40B H40C 109.8 . . ? O5 C40B H40D 109.8 . . ? C41B C40B H40D 109.8 . . ? H40C C40B H40D 108.2 . . ? O6B C41B C40B 109.5(3) . . ? O6B C41B H41C 109.8 . . ? C40B C41B H41C 109.8 . . ? O6B C41B H41D 109.8 . . ? C40B C41B H41D 109.8 . . ? H41C C41B H41D 108.2 . . ? C41B O6B C42B 109.5(3) . . ? O6B C42B C43B 109.5(3) . . ? O6B C42B H42C 109.8 . . ? C43B C42B H42C 109.8 . . ? O6B C42B H42D 109.8 . . ? C43B C42B H42D 109.8 . . ? H42C C42B H42D 108.2 . . ? O7B C43B C42B 109.5(3) . . ? O7B C43B H43C 109.8 . . ? C42B C43B H43C 109.8 . . ? O7B C43B H43D 109.8 . . ? C42B C43B H43D 109.8 . . ? H43C C43B H43D 108.2 . . ? C43B O7B C44B 109.5(3) . . ? O7B C44B C45B 109.5(3) . . ? O7B C44B H44C 109.8 . . ? C45B C44B H44C 109.8 . . ? O7B C44B H44D 109.8 . . ? C45B C44B H44D 109.8 . . ? H44C C44B H44D 108.2 . . ? O8B C45B C44B 109.5(3) . . ? O8B C45B H45C 109.8 . . ? C44B C45B H45C 109.8 . . ? O8B C45B H45D 109.8 . . ? C44B C45B H45D 109.8 . . ? H45C C45B H45D 108.2 . . ? C45B O8B C46B 109.5(3) . . ? O8B C46B H46D 109.5 . . ? O8B C46B H46E 109.5 . . ? H46D C46B H46E 109.5 . . ? O8B C46B H46F 109.5 . . ? H46D C46B H46F 109.5 . . ? H46E C46B H46F 109.5 . . ? N3 C47 C48 122.3(16) . . ? N3 C47 H47 118.9 . . ? C48 C47 H47 118.9 . . ? O9 C48 C47 122.3(16) . . ? O9 C48 C49 118.7(16) . . ? C47 C48 C49 119.0(17) . . ? C50 C49 C48 115.6(14) . . ? C50 C49 C52 122.0(15) . . ? C48 C49 C52 122.4(16) . . ? C51 C50 C49 123.4(18) . . ? C51 C50 H50 118.3 . . ? C49 C50 H50 118.3 . . ? N3 C51 C50 120.9(18) . . ? N3 C51 H51 119.5 . . ? C50 C51 H51 119.5 . . ? C57 C52 C53 118.0(15) . . ? C57 C52 C49 123.5(16) . . ? C53 C52 C49 118.4(15) . . ? C54 C53 C52 120.0(16) . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C55 124.4(16) . . ? C53 C54 H54 117.8 . . ? C55 C54 H54 117.8 . . ? C54 C55 C56 115.9(15) . . ? C54 C55 C58 124.8(15) . . ? C56 C55 C58 119.3(17) . . ? C57 C56 C55 119.7(18) . . ? C57 C56 H56 120.2 . . ? C55 C56 H56 120.2 . . ? C52 C57 C56 121.9(17) . . ? C52 C57 H57 119.0 . . ? C56 C57 H57 119.0 . . ? C59 C58 C62 107.4(16) . . ? C59 C58 C55 124.5(19) . . ? C62 C58 C55 128.1(17) . . ? C59 C58 Fe2 69.4(11) . . ? C62 C58 Fe2 69.4(10) . . ? C55 C58 Fe2 127.8(12) . . ? C58 C59 C60 111(2) . . ? C58 C59 Fe2 71.0(14) . . ? C60 C59 Fe2 70.2(13) . . ? C58 C59 H59 124.6 . . ? C60 C59 H59 124.6 . . ? Fe2 C59 H59 125.8 . . ? C59 C60 C61 104.6(18) . . ? C59 C60 Fe2 68.3(12) . . ? C61 C60 Fe2 68.8(12) . . ? C59 C60 H60 127.7 . . ? C61 C60 H60 127.7 . . ? Fe2 C60 H60 126.7 . . ? C62 C61 C60 106.9(18) . . ? C62 C61 Fe2 69.2(10) . . ? C60 C61 Fe2 69.6(11) . . ? C62 C61 H61 126.6 . . ? C60 C61 H61 126.6 . . ? Fe2 C61 H61 126.2 . . ? C58 C62 C61 110(2) . . ? C58 C62 Fe2 70.8(11) . . ? C61 C62 Fe2 70.0(10) . . ? C58 C62 H62 124.8 . . ? C61 C62 H62 124.8 . . ? Fe2 C62 H62 125.9 . . ? N4 C63 C64 122.1(17) . . ? N4 C63 H63 118.9 . . ? C64 C63 H63 118.9 . . ? O13 C64 C63 122.4(17) . . ? O13 C64 C65 116.4(14) . . ? C63 C64 C65 121.2(17) . . ? C66 C65 C68 124.4(18) . . ? C66 C65 C64 112.3(16) . . ? C68 C65 C64 123.2(16) . . ? C67 C66 C65 123.5(18) . . ? C67 C66 H66 118.3 . . ? C65 C66 H66 118.3 . . ? C66 C67 N4 123.0(17) . . ? C66 C67 H67 118.5 . . ? N4 C67 H67 118.5 . . ? C73 C68 C65 119.3(16) . . ? C73 C68 C69 117.3(15) . . ? C65 C68 C69 123.5(16) . . ? C70 C69 C68 120.0(17) . . ? C70 C69 H69 120.0 . . ? C68 C69 H69 120.0 . . ? C69 C70 C71 122.8(15) . . ? C69 C70 H70 118.6 . . ? C71 C70 H70 118.6 . . ? C70 C71 C72 117.4(15) . . ? C70 C71 C74 121.7(16) . . ? C72 C71 C74 120.9(17) . . ? C73 C72 C71 120.3(16) . . ? C73 C72 H72 119.9 . . ? C71 C72 H72 119.9 . . ? C68 C73 C72 122.0(16) . . ? C68 C73 H73 119.0 . . ? C72 C73 H73 119.0 . . ? C75 C74 C78 104.1(16) . . ? C75 C74 C71 127.2(17) . . ? C78 C74 C71 128.6(17) . . ? C75 C74 Fe2 70.1(10) . . ? C78 C74 Fe2 67.8(10) . . ? C71 C74 Fe2 128.5(12) . . ? C76 C75 C74 107.7(17) . . ? C76 C75 Fe2 67.8(11) . . ? C74 C75 Fe2 69.6(10) . . ? C76 C75 H75 126.1 . . ? C74 C75 H75 126.1 . . ? Fe2 C75 H75 128.0 . . ? C75 C76 C77 110.8(16) . . ? C75 C76 Fe2 72.1(11) . . ? C77 C76 Fe2 69.9(12) . . ? C75 C76 H76 124.6 . . ? C77 C76 H76 124.6 . . ? Fe2 C76 H76 124.9 . . ? C78 C77 C76 104.2(17) . . ? C78 C77 Fe2 70.0(11) . . ? C76 C77 Fe2 68.7(12) . . ? C78 C77 H77 127.9 . . ? C76 C77 H77 127.9 . . ? Fe2 C77 H77 125.0 . . ? C77 C78 C74 113.2(19) . . ? C77 C78 Fe2 70.7(12) . . ? C74 C78 Fe2 70.9(10) . . ? C77 C78 H78 123.4 . . ? C74 C78 H78 123.4 . . ? Fe2 C78 H78 126.7 . . ? C48 O9 C79 119.2(12) . . ? O9 C79 C80 108.4(11) . . ? O9 C79 H79A 110.0 . . ? C80 C79 H79A 110.0 . . ? O9 C79 H79B 110.0 . . ? C80 C79 H79B 110.0 . . ? H79A C79 H79B 108.4 . . ? O10 C80 C79 104.2(12) . . ? O10 C80 H80A 110.9 . . ? C79 C80 H80A 110.9 . . ? O10 C80 H80B 110.9 . . ? C79 C80 H80B 110.9 . . ? H80A C80 H80B 108.9 . . ? C80 O10 C81 109.6(3) . . ? C80 O10 C81B 109.6(3) . . ? O10 C81 C82 109.6(3) . . ? O10 C81 H81A 109.8 . . ? C82 C81 H81A 109.8 . . ? O10 C81 H81B 109.8 . . ? C82 C81 H81B 109.8 . . ? H81A C81 H81B 108.2 . . ? O11 C82 C81 109.5(3) . . ? O11 C82 H82A 109.8 . . ? C81 C82 H82A 109.8 . . ? O11 C82 H82B 109.8 . . ? C81 C82 H82B 109.8 . . ? H82A C82 H82B 108.2 . . ? C82 O11 C83 109.5(3) . . ? O11 C83 C84 109.5(3) . . ? O11 C83 H83A 109.8 . . ? C84 C83 H83A 109.8 . . ? O11 C83 H83B 109.8 . . ? C84 C83 H83B 109.8 . . ? H83A C83 H83B 108.2 . . ? O12 C84 C83 132(4) . . ? O12 C84 H84A 104.2 . . ? C83 C84 H84A 104.2 . . ? O12 C84 H84B 104.2 . . ? C83 C84 H84B 104.2 . . ? H84A C84 H84B 105.5 . . ? C84 O12 C85 109.5(3) . . ? O12 C85 H85A 109.5 . . ? O12 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? O12 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? O10 C81B C82B 109.5(3) . . ? O10 C81B H81C 109.8 . . ? C82B C81B H81C 109.8 . . ? O10 C81B H81D 109.8 . . ? C82B C81B H81D 109.8 . . ? H81C C81B H81D 108.2 . . ? O11B C82B C81B 109.5(3) . . ? O11B C82B H82C 109.8 . . ? C81B C82B H82C 109.8 . . ? O11B C82B H82D 109.8 . . ? C81B C82B H82D 109.8 . . ? H82C C82B H82D 108.2 . . ? C82B O11B C83B 109.5(3) . . ? O11B C83B C84B 109.5(3) . . ? O11B C83B H83C 109.8 . . ? C84B C83B H83C 109.8 . . ? O11B C83B H83D 109.8 . . ? C84B C83B H83D 109.8 . . ? H83C C83B H83D 108.2 . . ? O12B C84B C83B 98(4) . . ? O12B C84B H84C 112.2 . . ? C83B C84B H84C 112.2 . . ? O12B C84B H84D 112.2 . . ? C83B C84B H84D 112.2 . . ? H84C C84B H84D 109.8 . . ? C85B O12B C84B 109.5(3) . . ? O12B C85B H85D 109.5 . . ? O12B C85B H85E 109.5 . . ? H85D C85B H85E 109.5 . . ? O12B C85B H85F 109.5 . . ? H85D C85B H85F 109.5 . . ? H85E C85B H85F 109.5 . . ? O13 C86 C87 110.1(15) . . ? O13 C86 H86A 109.6 . . ? C87 C86 H86A 109.6 . . ? O13 C86 H86B 109.6 . . ? C87 C86 H86B 109.6 . . ? H86A C86 H86B 108.1 . . ? O14 C87 C86 104.3(17) . . ? O14 C87 H87A 110.9 . . ? C86 C87 H87A 110.9 . . ? O14 C87 H87B 110.9 . . ? C86 C87 H87B 110.9 . . ? H87A C87 H87B 108.9 . . ? O14 C88 C89 109(2) . . ? O14 C88 H88A 109.8 . . ? C89 C88 H88A 109.8 . . ? O14 C88 H88B 109.8 . . ? C89 C88 H88B 109.8 . . ? H88A C88 H88B 108.3 . . ? O15 C89 C88 107(2) . . ? O15 C89 H89A 110.4 . . ? C88 C89 H89A 110.4 . . ? O15 C89 H89B 110.4 . . ? C88 C89 H89B 110.4 . . ? H89A C89 H89B 108.6 . . ? O15 C90 C91 109.5(3) . . ? O15 C90 H90A 109.8 . . ? C91 C90 H90A 109.8 . . ? O15 C90 H90B 109.8 . . ? C91 C90 H90B 109.8 . . ? H90A C90 H90B 108.2 . . ? O16 C91 C90 109.5(3) . . ? O16 C91 H91A 109.8 . . ? C90 C91 H91A 109.8 . . ? O16 C91 H91B 109.8 . . ? C90 C91 H91B 109.8 . . ? H91A C91 H91B 108.2 . . ? C92 O16 C91 109.5(3) . . ? O16 C92 H92A 109.5 . . ? O16 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? O16 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? O15 C90B C91B 109.5(3) . . ? O15 C90B H90C 109.8 . . ? C91B C90B H90C 109.8 . . ? O15 C90B H90D 109.8 . . ? C91B C90B H90D 109.8 . . ? H90C C90B H90D 108.2 . . ? O16B C91B C90B 109.5(3) . . ? O16B C91B H91C 109.8 . . ? C90B C91B H91C 109.8 . . ? O16B C91B H91D 109.8 . . ? C90B C91B H91D 109.8 . . ? H91C C91B H91D 108.2 . . ? C91B O16B C92B 109.5(3) . . ? O16B C92B H92D 109.5 . . ? O16B C92B H92E 109.5 . . ? H92D C92B H92E 109.5 . . ? O16B C92B H92F 109.5 . . ? H92D C92B H92F 109.5 . . ? H92E C92B H92F 109.5 . . ? C93 O20 S1 117.3(14) . . ? C94 C93 C98 112(2) . . ? C94 C93 O20 108.5(19) . . ? C98 C93 O20 108.2(18) . . ? C94 C93 H93 109.3 . . ? C98 C93 H93 109.3 . . ? O20 C93 H93 109.3 . . ? C93 C94 C95 113(2) . . ? C93 C94 C99 112.3(19) . . ? C95 C94 C99 113(2) . . ? C93 C94 H94 106.2 . . ? C95 C94 H94 106.2 . . ? C99 C94 H94 106.2 . . ? C96 C95 C94 110(2) . . ? C96 C95 H95A 109.7 . . ? C94 C95 H95A 109.7 . . ? C96 C95 H95B 109.7 . . ? C94 C95 H95B 109.7 . . ? H95A C95 H95B 108.2 . . ? C95 C96 C97 114(2) . . ? C95 C96 H96A 108.8 . . ? C97 C96 H96A 108.8 . . ? C95 C96 H96B 108.8 . . ? C97 C96 H96B 108.8 . . ? H96A C96 H96B 107.7 . . ? C96 C97 C98 106(2) . . ? C96 C97 C102 119(3) . . ? C98 C97 C102 112(2) . . ? C96 C97 H97 106.7 . . ? C98 C97 H97 106.7 . . ? C102 C97 H97 106.7 . . ? C93 C98 C97 114(2) . . ? C93 C98 H98A 108.7 . . ? C97 C98 H98A 108.7 . . ? C93 C98 H98B 108.7 . . ? C97 C98 H98B 108.7 . . ? H98A C98 H98B 107.6 . . ? C101 C99 C94 112.8(19) . . ? C101 C99 C100 107.3(19) . . ? C94 C99 C100 113(2) . . ? C101 C99 H99 107.8 . . ? C94 C99 H99 107.8 . . ? C100 C99 H99 107.8 . . ? C99 C100 H10A 109.5 . . ? C99 C100 H10B 109.5 . . ? H10A C100 H10B 109.5 . . ? C99 C100 H10C 109.5 . . ? H10A C100 H10C 109.5 . . ? H10B C100 H10C 109.5 . . ? C99 C101 H10D 109.5 . . ? C99 C101 H10E 109.5 . . ? H10D C101 H10E 109.5 . . ? C99 C101 H10F 109.5 . . ? H10D C101 H10F 109.5 . . ? H10E C101 H10F 109.5 . . ? C97 C102 H10G 109.5 . . ? C97 C102 H10H 109.5 . . ? H10G C102 H10H 109.5 . . ? C97 C102 H10I 109.5 . . ? H10G C102 H10I 109.5 . . ? H10H C102 H10I 109.5 . . ? F4 B1 F2 109.53(18) . . ? F4 B1 F3 109.44(18) . . ? F2 B1 F3 109.50(18) . . ? F4 B1 F1 109.47(18) . . ? F2 B1 F1 109.41(18) . . ? F3 B1 F1 109.48(18) . . ? F4B B1B F3B 109.50(18) . . ? F4B B1B F1B 109.46(18) . . ? F3B B1B F1B 109.49(18) . . ? F4B B1B F2B 109.47(18) . . ? F3B B1B F2B 109.45(18) . . ? F1B B1B F2B 109.46(18) . . ? C103 O21 C106 125(2) . . ? O21 C103 C104 94.6(18) . . ? O21 C103 H10J 112.8 . . ? C104 C103 H10J 112.8 . . ? O21 C103 H10K 112.8 . . ? C104 C103 H10K 112.8 . . ? H10J C103 H10K 110.3 . . ? C105 C104 C103 111.1(9) . . ? C105 C104 H10L 109.4 . . ? C103 C104 H10L 109.4 . . ? C105 C104 H10M 109.4 . . ? C103 C104 H10M 109.4 . . ? H10L C104 H10M 108.0 . . ? C104 C105 C106 111.1(9) . . ? C104 C105 H10N 109.4 . . ? C106 C105 H10N 109.4 . . ? C104 C105 H10O 109.4 . . ? C106 C105 H10O 109.4 . . ? H10N C105 H10O 108.0 . . ? O21 C106 C105 94.6(18) . . ? O21 C106 H10P 112.8 . . ? C105 C106 H10P 112.8 . . ? O21 C106 H10Q 112.8 . . ? C105 C106 H10Q 112.8 . . ? H10P C106 H10Q 110.3 . . ? C116 O22 C113 125(2) . . ? O22 C113 C114 94.5(18) . . ? O22 C113 H11A 112.8 . . ? C114 C113 H11A 112.8 . . ? O22 C113 H11B 112.8 . . ? C114 C113 H11B 112.8 . . ? H11A C113 H11B 110.3 . . ? C115 C114 C113 111.0(9) . . ? C115 C114 H11C 109.4 . . ? C113 C114 H11C 109.4 . . ? C115 C114 H11D 109.4 . . ? C113 C114 H11D 109.4 . . ? H11C C114 H11D 108.0 . . ? C116 C115 C114 111.0(9) . . ? C116 C115 H11E 109.4 . . ? C114 C115 H11E 109.4 . . ? C116 C115 H11F 109.4 . . ? C114 C115 H11F 109.4 . . ? H11E C115 H11F 108.0 . . ? O22 C116 C115 94.6(18) . . ? O22 C116 H11G 112.8 . . ? C115 C116 H11G 112.8 . . ? O22 C116 H11H 112.8 . . ? C115 C116 H11H 112.8 . . ? H11G C116 H11H 110.3 . . ? 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 C5 N1 C1 C2 3(2) . . . . ? Ag1 N1 C1 C2 -177.9(11) . . . . ? C33 O1 C2 C1 3(2) . . . . ? C33 O1 C2 C3 -176.7(15) . . . . ? N1 C1 C2 O1 176.6(14) . . . . ? N1 C1 C2 C3 -4(2) . . . . ? O1 C2 C3 C4 -177.6(15) . . . . ? C1 C2 C3 C4 3(2) . . . . ? O1 C2 C3 C6 1(2) . . . . ? C1 C2 C3 C6 -178.7(14) . . . . ? C2 C3 C4 C5 -1(3) . . . . ? C6 C3 C4 C5 -179.9(17) . . . . ? C3 C4 C5 N1 1(3) . . . . ? C1 N1 C5 C4 -1(2) . . . . ? Ag1 N1 C5 C4 179.5(13) . . . . ? C4 C3 C6 C11 33(3) . . . . ? C2 C3 C6 C11 -145.3(17) . . . . ? C4 C3 C6 C7 -144.1(19) . . . . ? C2 C3 C6 C7 37(3) . . . . ? C11 C6 C7 C8 -2(3) . . . . ? C3 C6 C7 C8 175.1(17) . . . . ? C6 C7 C8 C9 3(3) . . . . ? C7 C8 C9 C10 0(3) . . . . ? C7 C8 C9 C12 175.8(17) . . . . ? C8 C9 C10 C11 -3(3) . . . . ? C12 C9 C10 C11 -179.1(16) . . . . ? C9 C10 C11 C6 4(3) . . . . ? C3 C6 C11 C10 -178.7(16) . . . . ? C7 C6 C11 C10 -1(3) . . . . ? C8 C9 C12 C13 -14(3) . . . . ? C10 C9 C12 C13 162.3(17) . . . . ? C8 C9 C12 C16 167.6(16) . . . . ? C10 C9 C12 C16 -16(3) . . . . ? C8 C9 C12 Fe1 -107.5(19) . . . . ? C10 C9 C12 Fe1 69(3) . . . . ? C9 C12 C13 C14 178.8(17) . . . . ? C16 C12 C13 C14 -2.2(18) . . . . ? Fe1 C12 C13 C14 -58.3(12) . . . . ? C9 C12 C13 Fe1 -122.9(17) . . . . ? C16 C12 C13 Fe1 56.1(11) . . . . ? C12 C13 C14 C15 1(2) . . . . ? Fe1 C13 C14 C15 -58.7(16) . . . . ? C12 C13 C14 Fe1 59.2(12) . . . . ? C13 C14 C15 C16 2(3) . . . . ? Fe1 C14 C15 C16 -57.2(15) . . . . ? C13 C14 C15 Fe1 58.7(14) . . . . ? C14 C15 C16 C12 -3(2) . . . . ? Fe1 C15 C16 C12 -61.3(14) . . . . ? C14 C15 C16 Fe1 58.4(16) . . . . ? C13 C12 C16 C15 3(2) . . . . ? C9 C12 C16 C15 -177.7(16) . . . . ? Fe1 C12 C16 C15 61.4(14) . . . . ? C13 C12 C16 Fe1 -58.1(11) . . . . ? C9 C12 C16 Fe1 120.9(15) . . . . ? C21 N2 C17 C18 4(2) . . . . ? Ag2 N2 C17 C18 -179.6(12) . . . . ? N2 C17 C18 C19 -2(3) . . . . ? C17 C18 C19 C22 -176.5(15) . . . . ? C17 C18 C19 C20 1(2) . . . . ? C22 C19 C20 O5 -1(2) . . . . ? C18 C19 C20 O5 -178.1(14) . . . . ? C22 C19 C20 C21 175.7(15) . . . . ? C18 C19 C20 C21 -1(2) . . . . ? O5 C20 C21 N2 179.9(16) . . . . ? C19 C20 C21 N2 3(3) . . . . ? C17 N2 C21 C20 -5(2) . . . . ? Ag2 N2 C21 C20 178.8(13) . . . . ? C18 C19 C22 C27 -145.4(17) . . . . ? C20 C19 C22 C27 38(2) . . . . ? C18 C19 C22 C23 36(2) . . . . ? C20 C19 C22 C23 -141.2(17) . . . . ? C27 C22 C23 C24 0(3) . . . . ? C19 C22 C23 C24 179.3(16) . . . . ? C22 C23 C24 C25 -3(2) . . . . ? C23 C24 C25 C28 -174.8(15) . . . . ? C23 C24 C25 C26 4(2) . . . . ? C28 C25 C26 C27 177.1(16) . . . . ? C24 C25 C26 C27 -1(2) . . . . ? C25 C26 C27 C22 -2(3) . . . . ? C23 C22 C27 C26 2(3) . . . . ? C19 C22 C27 C26 -176.6(17) . . . . ? C26 C25 C28 C32 -18(2) . . . . ? C24 C25 C28 C32 159.7(16) . . . . ? C26 C25 C28 C29 161.3(15) . . . . ? C24 C25 C28 C29 -21(2) . . . . ? C26 C25 C28 Fe1 -108.7(18) . . . . ? C24 C25 C28 Fe1 69(2) . . . . ? C32 C28 C29 C30 1.3(17) . . . . ? C25 C28 C29 C30 -178.4(15) . . . . ? Fe1 C28 C29 C30 58.2(11) . . . . ? C32 C28 C29 Fe1 -56.9(11) . . . . ? C25 C28 C29 Fe1 123.3(15) . . . . ? C28 C29 C30 C31 -0.1(19) . . . . ? Fe1 C29 C30 C31 59.9(13) . . . . ? C28 C29 C30 Fe1 -60.0(11) . . . . ? C29 C30 C31 C32 -1(2) . . . . ? Fe1 C30 C31 C32 58.8(12) . . . . ? C29 C30 C31 Fe1 -59.9(12) . . . . ? C25 C28 C32 C31 177.7(15) . . . . ? C29 C28 C32 C31 -2.1(18) . . . . ? Fe1 C28 C32 C31 -59.3(12) . . . . ? C25 C28 C32 Fe1 -123.0(16) . . . . ? C29 C28 C32 Fe1 57.2(11) . . . . ? C30 C31 C32 C28 2(2) . . . . ? Fe1 C31 C32 C28 61.2(12) . . . . ? C30 C31 C32 Fe1 -59.2(13) . . . . ? C2 O1 C33 C34 -175.3(17) . . . . ? O1 C33 C34 O2 77(2) . . . . ? C35 O2 C34 C33 -175(2) . . . . ? C34 O2 C35 C36 175(2) . . . . ? C37 O3 C36 C35 174(2) . . . . ? O2 C35 C36 O3 -175(2) . . . . ? C36 O3 C37 C38 178(2) . . . . ? C39 O4 C38 C37 175(2) . . . . ? O3 C37 C38 O4 71(3) . . . . ? C21 C20 O5 C40 3(3) . . . . ? C19 C20 O5 C40 179(3) . . . . ? C21 C20 O5 C40B 0(4) . . . . ? C19 C20 O5 C40B 177(3) . . . . ? C20 O5 C40 C41 172.1(15) . . . . ? C40B O5 C40 C41 -98(10) . . . . ? O5 C40 C41 O6 65(3) . . . . ? C40 C41 O6 C42 -174.7(14) . . . . ? C41 O6 C42 C43 75(3) . . . . ? O6 C42 C43 O7 136(3) . . . . ? C42 C43 O7 C44 -165(3) . . . . ? C43 O7 C44 C45 124(3) . . . . ? O7 C44 C45 O8 158(3) . . . . ? C44 C45 O8 C46 -152(3) . . . . ? C20 O5 C40B C41B 178(2) . . . . ? C40 O5 C40B C41B 86(10) . . . . ? O5 C40B C41B O6B -52(5) . . . . ? C40B C41B O6B C42B 156.6(18) . . . . ? C41B O6B C42B C43B -141(4) . . . . ? O6B C42B C43B O7B 150(3) . . . . ? C42B C43B O7B C44B 146(4) . . . . ? C43B O7B C44B C45B -172(4) . . . . ? O7B C44B C45B O8B -50(5) . . . . ? C44B C45B O8B C46B 151(3) . . . . ? C51 N3 C47 C48 -3(2) . . . . ? Ag1 N3 C47 C48 178.3(11) . . . . ? N3 C47 C48 O9 -179.0(14) . . . . ? N3 C47 C48 C49 1(2) . . . . ? O9 C48 C49 C50 179.3(15) . . . . ? C47 C48 C49 C50 -1(2) . . . . ? O9 C48 C49 C52 0(2) . . . . ? C47 C48 C49 C52 -179.6(14) . . . . ? C48 C49 C50 C51 2(3) . . . . ? C52 C49 C50 C51 -178.7(16) . . . . ? C47 N3 C51 C50 4(2) . . . . ? Ag1 N3 C51 C50 -176.7(13) . . . . ? C49 C50 C51 N3 -4(3) . . . . ? C50 C49 C52 C57 140.2(19) . . . . ? C48 C49 C52 C57 -41(2) . . . . ? C50 C49 C52 C53 -39(2) . . . . ? C48 C49 C52 C53 139.5(15) . . . . ? C57 C52 C53 C54 4(2) . . . . ? C49 C52 C53 C54 -176.7(15) . . . . ? C52 C53 C54 C55 -3(2) . . . . ? C53 C54 C55 C56 0(2) . . . . ? C53 C54 C55 C58 -179.6(16) . . . . ? C54 C55 C56 C57 1(2) . . . . ? C58 C55 C56 C57 -178.8(16) . . . . ? C53 C52 C57 C56 -2(3) . . . . ? C49 C52 C57 C56 178.3(17) . . . . ? C55 C56 C57 C52 0(3) . . . . ? C54 C55 C58 C59 17(3) . . . . ? C56 C55 C58 C59 -162.5(17) . . . . ? C54 C55 C58 C62 -164.7(18) . . . . ? C56 C55 C58 C62 15(3) . . . . ? C54 C55 C58 Fe2 -72(2) . . . . ? C56 C55 C58 Fe2 107.9(18) . . . . ? C62 C58 C59 C60 0(2) . . . . ? C55 C58 C59 C60 178.5(16) . . . . ? Fe2 C58 C59 C60 -59.0(14) . . . . ? C62 C58 C59 Fe2 59.2(13) . . . . ? C55 C58 C59 Fe2 -122.5(17) . . . . ? C58 C59 C60 C61 0(2) . . . . ? Fe2 C59 C60 C61 -59.6(13) . . . . ? C58 C59 C60 Fe2 59.6(15) . . . . ? C59 C60 C61 C62 0(2) . . . . ? Fe2 C60 C61 C62 -59.4(14) . . . . ? C59 C60 C61 Fe2 59.3(12) . . . . ? C59 C58 C62 C61 0(2) . . . . ? C55 C58 C62 C61 -178.5(18) . . . . ? Fe2 C58 C62 C61 59.0(14) . . . . ? C59 C58 C62 Fe2 -59.2(13) . . . . ? C55 C58 C62 Fe2 122.5(18) . . . . ? C60 C61 C62 C58 0(2) . . . . ? Fe2 C61 C62 C58 -59.5(14) . . . . ? C60 C61 C62 Fe2 59.7(13) . . . . ? C67 N4 C63 C64 -1(2) . . . . ? Ag2 N4 C63 C64 177.3(12) . . . . ? C86 O13 C64 C63 -6(2) . . . . ? C86 O13 C64 C65 172.8(16) . . . . ? N4 C63 C64 O13 -179.3(15) . . . . ? N4 C63 C64 C65 1(3) . . . . ? O13 C64 C65 C66 179.8(13) . . . . ? C63 C64 C65 C66 -1(2) . . . . ? O13 C64 C65 C68 4(2) . . . . ? C63 C64 C65 C68 -177.1(15) . . . . ? C68 C65 C66 C67 176.0(15) . . . . ? C64 C65 C66 C67 0(2) . . . . ? C65 C66 C67 N4 1(3) . . . . ? C63 N4 C67 C66 0(2) . . . . ? Ag2 N4 C67 C66 -178.3(12) . . . . ? C66 C65 C68 C73 -38(2) . . . . ? C64 C65 C68 C73 137.5(16) . . . . ? C66 C65 C68 C69 141.6(16) . . . . ? C64 C65 C68 C69 -43(2) . . . . ? C73 C68 C69 C70 3(2) . . . . ? C65 C68 C69 C70 -176.9(16) . . . . ? C68 C69 C70 C71 -5(2) . . . . ? C69 C70 C71 C72 4(2) . . . . ? C69 C70 C71 C74 -175.5(16) . . . . ? C70 C71 C72 C73 -2(2) . . . . ? C74 C71 C72 C73 178.2(15) . . . . ? C65 C68 C73 C72 179.4(15) . . . . ? C69 C68 C73 C72 0(2) . . . . ? C71 C72 C73 C68 0(2) . . . . ? C70 C71 C74 C75 13(3) . . . . ? C72 C71 C74 C75 -166.5(17) . . . . ? C70 C71 C74 C78 -162.1(17) . . . . ? C72 C71 C74 C78 18(3) . . . . ? C70 C71 C74 Fe2 106.9(18) . . . . ? C72 C71 C74 Fe2 -73(2) . . . . ? C78 C74 C75 C76 -2.5(19) . . . . ? C71 C74 C75 C76 -179.0(17) . . . . ? Fe2 C74 C75 C76 57.1(13) . . . . ? C78 C74 C75 Fe2 -59.7(11) . . . . ? C71 C74 C75 Fe2 123.9(17) . . . . ? C74 C75 C76 C77 1(2) . . . . ? Fe2 C75 C76 C77 59.5(15) . . . . ? C74 C75 C76 Fe2 -58.3(12) . . . . ? C75 C76 C77 C78 1(2) . . . . ? Fe2 C76 C77 C78 61.5(13) . . . . ? C75 C76 C77 Fe2 -60.8(14) . . . . ? C76 C77 C78 C74 -2(2) . . . . ? Fe2 C77 C78 C74 58.1(14) . . . . ? C76 C77 C78 Fe2 -60.6(13) . . . . ? C75 C74 C78 C77 3(2) . . . . ? C71 C74 C78 C77 179.6(17) . . . . ? Fe2 C74 C78 C77 -58.0(15) . . . . ? C75 C74 C78 Fe2 61.3(12) . . . . ? C71 C74 C78 Fe2 -122.4(17) . . . . ? C47 C48 O9 C79 2(2) . . . . ? C49 C48 O9 C79 -178.0(14) . . . . ? C48 O9 C79 C80 -173.3(13) . . . . ? O9 C79 C80 O10 -72.6(18) . . . . ? C79 C80 O10 C81 -174.8(16) . . . . ? C79 C80 O10 C81B -179.2(18) . . . . ? C80 O10 C81 C82 -113.9(17) . . . . ? C81B O10 C81 C82 -23(5) . . . . ? O10 C81 C82 O11 103(4) . . . . ? C81 C82 O11 C83 -179(4) . . . . ? C82 O11 C83 C84 147(6) . . . . ? O11 C83 C84 O12 24(9) . . . . ? C83 C84 O12 C85 -88(8) . . . . ? C80 O10 C81B C82B -89.5(18) . . . . ? C81 O10 C81B C82B 180(100) . . . . ? O10 C81B C82B O11B 90(3) . . . . ? C81B C82B O11B C83B -161(3) . . . . ? C82B O11B C83B C84B -84(4) . . . . ? O11B C83B C84B O12B 92(4) . . . . ? C83B C84B O12B C85B 137(6) . . . . ? C64 O13 C86 C87 -176.9(16) . . . . ? C88 O14 C87 C86 164.8(17) . . . . ? O13 C86 C87 O14 -73(2) . . . . ? C87 O14 C88 C89 177(2) . . . . ? C90 O15 C89 C88 -134(3) . . . . ? C90B O15 C89 C88 -155(3) . . . . ? O14 C88 C89 O15 -169.2(19) . . . . ? C89 O15 C90 C91 -158(2) . . . . ? C90B O15 C90 C91 -64(2) . . . . ? O15 C90 C91 O16 -57(3) . . . . ? C90 C91 O16 C92 167(3) . . . . ? C89 O15 C90B C91B 173(2) . . . . ? C90 O15 C90B C91B 79(3) . . . . ? O15 C90B C91B O16B 65(4) . . . . ? C90B C91B O16B C92B 158(6) . . . . ? O17 S1 O20 C93 -169.0(14) . . . . ? O18 S1 O20 C93 71.4(15) . . . . ? O19 S1 O20 C93 -49.3(15) . . . . ? S1 O20 C93 C94 -132.7(17) . . . . ? S1 O20 C93 C98 105(2) . . . . ? C98 C93 C94 C95 -51(3) . . . . ? O20 C93 C94 C95 -170.9(18) . . . . ? C98 C93 C94 C99 179.9(19) . . . . ? O20 C93 C94 C99 60(2) . . . . ? C93 C94 C95 C96 52(3) . . . . ? C99 C94 C95 C96 -180(2) . . . . ? C94 C95 C96 C97 -57(3) . . . . ? C95 C96 C97 C98 58(3) . . . . ? C95 C96 C97 C102 -176(2) . . . . ? C94 C93 C98 C97 56(3) . . . . ? O20 C93 C98 C97 175(2) . . . . ? C96 C97 C98 C93 -56(3) . . . . ? C102 C97 C98 C93 173(3) . . . . ? C93 C94 C99 C101 72(3) . . . . ? C95 C94 C99 C101 -57(3) . . . . ? C93 C94 C99 C100 -166(2) . . . . ? C95 C94 C99 C100 65(3) . . . . ? C106 O21 C103 C104 6(3) . . . . ? O21 C103 C104 C105 -15(4) . . . . ? C103 C104 C105 C106 21(6) . . . . ? C103 O21 C106 C105 5(3) . . . . ? C104 C105 C106 O21 -14(4) . . . . ? C116 O22 C113 C114 -6(3) . . . . ? O22 C113 C114 C115 16(4) . . . . ? C113 C114 C115 C116 -22(6) . . . . ? C113 O22 C116 C115 -5(3) . . . . ? C114 C115 C116 O22 15(4) . . . . ? _refine_diff_density_max 1.455 _refine_diff_density_min -0.900 _refine_diff_density_rms 0.123 _shelxl_version_number 2014-3 _shelx_res_file ; TITL Fc-tri2 CELL 0.71073 13.5851 26.9239 27.6686 90 90 90 ZERR 4 0.0013 0.0026 0.0030 0 0 0 LATT -1 SYMM 1/2-x,-y,1/2+z SYMM 1/2+x,1/2-y,-z SYMM -x,1/2+y,1/2-z SFAC C B N O F S Fe Ag H UNIT 424 4 16 84 16 4 8 8 524 FMAP 2 PLAN 10 L.S. 10 TEMP -183 SIZE 0.23 0.09 0.03 REM red, plate BOND $H CONF ACTA EQIV $1 -x+1/2, -y, z+1/2 FREE C46B O4_$1 FREE C83 O12 FREE C85 C83 WGHT 0.158600 FVAR 0.52314 0.61550 0.55440 0.66562 0.69915 0.65812 MOLE 1 AG1 8 0.512837 0.406056 0.504278 11.00000 0.04546 0.04509 = 0.09196 0.00140 -0.00598 0.00189 AG2 8 0.280316 0.398450 0.476193 11.00000 0.04747 0.05045 = 0.09931 0.00436 0.00179 0.00004 FE1 7 0.373236 -0.029797 0.582987 11.00000 0.03653 0.04389 = 0.12744 0.00848 -0.01239 -0.00444 FE2 7 0.371520 0.839171 0.423759 11.00000 0.04342 0.04330 = 0.10569 0.00240 0.00141 0.00270 S1 6 0.423207 0.381291 0.367329 11.00000 0.05602 0.06936 = 0.07637 -0.00068 -0.00100 -0.00077 O1 4 0.485735 0.211747 0.454450 11.00000 0.04461 0.04574 = 0.12465 -0.01684 0.00074 0.00084 O2 4 0.356453 0.177896 0.377502 11.00000 0.08660 0.07050 = 0.11780 -0.02207 0.01508 -0.01907 O3 4 0.183493 0.084689 0.340997 11.00000 0.09361 0.08878 = 0.12511 -0.03203 0.00911 -0.01574 O4 4 0.101894 -0.012181 0.350418 11.00000 0.08628 0.09645 = 0.14030 -0.00065 -0.00979 -0.02010 O13 4 0.270947 0.591314 0.534817 11.00000 0.06115 0.05925 = 0.06839 -0.00165 -0.00963 0.00662 O14 4 0.370678 0.637436 0.614894 11.00000 0.06939 0.07641 = 0.08689 -0.01897 -0.00066 -0.01396 O15 4 0.483553 0.746076 0.663150 11.00000 0.17347 0.12729 = 0.12186 -0.05325 0.05455 -0.06300 N1 3 0.508715 0.328630 0.519913 11.00000 0.02404 0.03716 = 0.12471 -0.00364 -0.01639 0.00283 N2 3 0.266012 0.320763 0.492164 11.00000 0.02255 0.04204 = 0.11033 0.00116 0.00037 -0.00134 N3 3 0.515532 0.484904 0.494316 11.00000 0.02804 0.03618 = 0.09188 0.01313 -0.00090 0.00117 N4 3 0.266691 0.476565 0.466416 11.00000 0.03956 0.05183 = 0.07893 -0.00684 0.00472 -0.00430 C1 1 0.502661 0.294881 0.483806 11.00000 0.01924 0.05216 = 0.09721 0.00138 0.00201 -0.00416 AFIX 43 H1 9 0.502638 0.306804 0.451491 11.00000 -1.20000 AFIX 0 C2 1 0.496502 0.244117 0.490937 11.00000 0.02099 0.05344 = 0.10995 0.01421 0.00641 0.00248 C3 1 0.502227 0.224836 0.539187 11.00000 0.02686 0.05335 = 0.13022 0.00244 -0.01066 0.00932 C4 1 0.509494 0.261871 0.574476 11.00000 0.05278 0.04976 = 0.07364 0.00276 -0.01389 -0.00815 AFIX 43 H4 9 0.512151 0.251685 0.607323 11.00000 -1.20000 AFIX 0 C5 1 0.512956 0.310481 0.565267 11.00000 0.04401 0.05714 = 0.08731 0.00575 -0.01268 -0.00306 AFIX 43 H5 9 0.518594 0.333034 0.591527 11.00000 -1.20000 AFIX 0 C6 1 0.498380 0.172022 0.549627 11.00000 0.03228 0.06718 = 0.09891 -0.00252 -0.00949 -0.00068 C7 1 0.544369 0.133841 0.519200 11.00000 0.04028 0.06201 = 0.11978 0.02039 0.00878 0.00222 AFIX 43 H7 9 0.575008 0.142174 0.489421 11.00000 -1.20000 AFIX 0 C8 1 0.541464 0.085627 0.535379 11.00000 0.02812 0.05843 = 0.12140 0.02064 0.01000 0.01086 AFIX 43 H8 9 0.573866 0.060905 0.516749 11.00000 -1.20000 AFIX 0 C9 1 0.494003 0.071058 0.577275 11.00000 0.03291 0.04094 = 0.14801 -0.00369 -0.02249 -0.00334 C10 1 0.446316 0.106318 0.605571 11.00000 0.05666 0.04781 = 0.12087 0.00972 -0.02551 -0.01726 AFIX 43 H10 9 0.410584 0.096684 0.633556 11.00000 -1.20000 AFIX 0 C11 1 0.452038 0.156016 0.592028 11.00000 0.05069 0.03723 = 0.10551 0.00643 -0.01897 -0.00182 AFIX 43 H11 9 0.423094 0.180239 0.612554 11.00000 -1.20000 AFIX 0 C12 1 0.491824 0.018040 0.587568 11.00000 0.02851 0.04080 = 0.12427 0.01845 -0.02314 -0.00838 C13 1 0.514528 -0.023077 0.556483 11.00000 0.01699 0.04383 = 0.19326 0.01879 -0.01095 -0.00533 AFIX 43 H13 9 0.533758 -0.021212 0.523522 11.00000 -1.20000 AFIX 0 C14 1 0.502427 -0.068717 0.585261 11.00000 0.04468 0.04583 = 0.24229 0.01317 -0.02704 -0.00012 AFIX 43 H14 9 0.513124 -0.101587 0.573935 11.00000 -1.20000 AFIX 0 C15 1 0.471846 -0.055415 0.633187 11.00000 0.06434 0.04707 = 0.19981 0.02800 -0.05290 -0.01036 AFIX 43 H15 9 0.460117 -0.077493 0.659343 11.00000 -1.20000 AFIX 0 C16 1 0.462547 -0.003194 0.633977 11.00000 0.04867 0.07940 = 0.11624 0.01654 -0.01790 -0.00762 AFIX 43 H16 9 0.440329 0.015539 0.660951 11.00000 -1.20000 AFIX 0 C17 1 0.261763 0.286358 0.459536 11.00000 0.02806 0.04119 = 0.08256 0.00511 -0.00486 -0.01064 AFIX 43 H17 9 0.265597 0.296259 0.426635 11.00000 -1.20000 AFIX 0 C18 1 0.252180 0.236947 0.469078 11.00000 0.03405 0.06282 = 0.10494 -0.00665 -0.00875 -0.01225 AFIX 43 H18 9 0.247220 0.214264 0.442891 11.00000 -1.20000 AFIX 0 C19 1 0.249366 0.218172 0.517851 11.00000 0.02738 0.07012 = 0.08772 0.00049 0.00300 0.01117 C20 1 0.256543 0.257577 0.554119 11.00000 0.02137 0.07026 = 0.10478 -0.00219 -0.00427 0.00762 C21 1 0.266817 0.305663 0.539635 11.00000 0.05220 0.06159 = 0.06209 0.00774 0.00615 0.00738 AFIX 43 H21 9 0.275057 0.330315 0.563864 11.00000 -1.20000 AFIX 0 C22 1 0.244811 0.165953 0.528194 11.00000 0.03788 0.05757 = 0.09969 0.01537 -0.01092 -0.00193 C23 1 0.295696 0.132900 0.497937 11.00000 0.02731 0.07616 = 0.07219 -0.01422 -0.00561 0.00120 AFIX 43 H23 9 0.331179 0.145882 0.471182 11.00000 -1.20000 AFIX 0 C24 1 0.296098 0.082464 0.505573 11.00000 0.04804 0.06437 = 0.06793 -0.01023 -0.00699 -0.00638 AFIX 43 H24 9 0.328505 0.060958 0.483488 11.00000 -1.20000 AFIX 0 C25 1 0.246261 0.062301 0.547931 11.00000 0.03563 0.04035 = 0.08490 -0.00907 -0.01060 -0.00505 C26 1 0.195936 0.097254 0.576590 11.00000 0.04361 0.05605 = 0.07043 -0.00677 0.00658 -0.00297 AFIX 43 H26 9 0.161434 0.085635 0.604232 11.00000 -1.20000 AFIX 0 C27 1 0.194042 0.146580 0.566881 11.00000 0.04508 0.04621 = 0.07722 0.00955 0.00383 -0.00227 AFIX 43 H27 9 0.157063 0.168134 0.587113 11.00000 -1.20000 AFIX 0 C28 1 0.252040 0.011443 0.558964 11.00000 0.02555 0.06242 = 0.08573 0.00554 -0.00726 -0.00455 C29 1 0.277600 -0.028452 0.524807 11.00000 0.02064 0.05955 = 0.11481 -0.00508 0.00835 -0.01493 AFIX 43 H29 9 0.294636 -0.024844 0.491692 11.00000 -1.20000 AFIX 0 C30 1 0.271417 -0.074773 0.552256 11.00000 0.04358 0.02312 = 0.12953 0.00222 -0.01950 -0.00141 AFIX 43 H30 9 0.284054 -0.106901 0.539491 11.00000 -1.20000 AFIX 0 C31 1 0.244304 -0.064904 0.599828 11.00000 0.04638 0.04494 = 0.13290 0.00852 -0.00967 -0.00811 AFIX 43 H31 9 0.234135 -0.088557 0.624812 11.00000 -1.20000 AFIX 0 C32 1 0.234561 -0.010951 0.603762 11.00000 0.03824 0.08074 = 0.08044 0.03469 -0.00467 0.00719 AFIX 43 H32 9 0.218638 0.006399 0.632619 11.00000 -1.20000 AFIX 0 C33 1 0.485355 0.230409 0.406465 11.00000 0.04832 0.06652 = 0.09439 0.00741 0.00851 0.00012 AFIX 23 H33A 9 0.550133 0.245109 0.398462 11.00000 -1.20000 H33B 9 0.434253 0.256355 0.402824 11.00000 -1.20000 AFIX 0 C34 1 0.464104 0.187888 0.374174 11.00000 0.12608 0.07634 = 0.11594 -0.01741 0.04452 -0.01411 AFIX 23 H34A 9 0.501967 0.158308 0.384475 11.00000 -1.20000 H34B 9 0.482565 0.196057 0.340485 11.00000 -1.20000 AFIX 0 C35 1 0.323573 0.136791 0.352876 11.00000 0.08222 0.09398 = 0.15026 -0.03792 0.01110 -0.02434 AFIX 23 H35A 9 0.361420 0.107181 0.363111 11.00000 -1.20000 H35B 9 0.333690 0.141532 0.317743 11.00000 -1.20000 AFIX 0 C36 1 0.216679 0.128995 0.363038 11.00000 0.10199 0.08567 = 0.09911 -0.00301 -0.01383 -0.02384 AFIX 23 H36A 9 0.206037 0.127063 0.398385 11.00000 -1.20000 H36B 9 0.178423 0.157502 0.350470 11.00000 -1.20000 AFIX 0 C37 1 0.086579 0.074077 0.353868 11.00000 0.13625 0.10341 = 0.07702 -0.03006 0.01336 -0.04307 AFIX 23 H37A 9 0.043637 0.102308 0.344864 11.00000 -1.20000 H37B 9 0.082250 0.069444 0.389299 11.00000 -1.20000 AFIX 0 C38 1 0.053499 0.030015 0.329941 11.00000 0.08871 0.09918 = 0.13481 -0.01737 -0.02869 -0.00161 AFIX 23 H38A 9 -0.018641 0.026587 0.333753 11.00000 -1.20000 H38B 9 0.068495 0.032163 0.294988 11.00000 -1.20000 AFIX 0 C39 1 0.069370 -0.062027 0.332726 11.00000 0.09094 0.12966 = 0.13589 -0.03331 0.00023 -0.02461 AFIX 133 H39A 9 0.002380 -0.068699 0.344149 11.00000 -1.50000 H39B 9 0.114041 -0.087612 0.345120 11.00000 -1.50000 H39C 9 0.070374 -0.062437 0.297312 11.00000 -1.50000 AFIX 0 REM ########################################################################### REM Disorder Side Chain REM ###### DISTANCE ############################################ DFIX 1.426 0.002 O5 C40 O5 C40B DFIX 1.530 0.002 C40 C41 C40B C41B C42 C43 C42B C43B C44 C45 C44B C45B DFIX 1.426 0.002 C41 O6 C41B O6B O6 C42 O6B C42B C43 O7 C43B O7B = O7 C44 O7B C44B O8 C45 O8B C45B O8 C46 O8B C46B REM ###### ANGLE ############################################### DANG 2.329 0.002 C20 C40 C20 C40B DANG 2.415 0.002 O5 C41 O5 C41B DANG 2.415 0.002 C40 O6 C40B O6B O6 C43 O6B C43B C42 O7 C42B O7B = O7 C45 O7B C45B C44 O8 C44B O8B DANG 2.329 0.002 C41 C42 C41B C42B C43 C44 C43B C44B C45 C46 C45B C46B SADI 0.002 C44 C46 C44B C46B O5 4 0.257120 0.241764 0.599519 11.00000 0.08197 0.06362 = 0.06423 -0.00504 -0.00219 0.00166 PART 1 21.0 EADP C40 > C46B C40 1 0.265188 0.279487 0.635460 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H40A 9 0.214850 0.305420 0.629752 21.00000 -1.20000 H40B 9 0.330928 0.295237 0.633590 21.00000 -1.20000 AFIX 0 C41 1 0.250434 0.256605 0.685551 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H41A 9 0.249634 0.283132 0.710326 21.00000 -1.20000 H41B 9 0.186514 0.238989 0.686749 21.00000 -1.20000 AFIX 0 O6 4 0.328413 0.222651 0.695418 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 C42 1 0.309966 0.197904 0.740070 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H42A 9 0.288798 0.222316 0.764727 21.00000 -1.20000 H42B 9 0.371047 0.181746 0.751627 21.00000 -1.20000 AFIX 0 C43 1 0.229549 0.158822 0.732959 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H43A 9 0.166496 0.171250 0.746207 21.00000 -1.20000 H43B 9 0.220376 0.152281 0.698038 21.00000 -1.20000 AFIX 0 O7 4 0.256827 0.114065 0.757004 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 C44 1 0.195762 0.074372 0.740684 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H44A 9 0.151307 0.086395 0.714858 21.00000 -1.20000 H44B 9 0.154829 0.062049 0.767749 21.00000 -1.20000 AFIX 0 C45 1 0.260212 0.032254 0.721291 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H45A 9 0.280739 0.039779 0.687750 21.00000 -1.20000 H45B 9 0.320160 0.029051 0.741396 21.00000 -1.20000 AFIX 0 O8 4 0.206153 -0.013140 0.722273 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 C46 1 0.272498 -0.053772 0.727784 21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 133 H46A 9 0.322524 -0.052438 0.702299 21.00000 -1.50000 H46B 9 0.236038 -0.085083 0.725387 21.00000 -1.50000 H46C 9 0.304538 -0.051727 0.759456 21.00000 -1.50000 AFIX 0 PART 0 PART 2 -21.0 C40B 1 0.269501 0.279307 0.635355 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H40C 9 0.216960 0.304563 0.632073 -21.00000 -1.20000 H40D 9 0.333786 0.295994 0.630845 -21.00000 -1.20000 AFIX 0 C41B 1 0.264927 0.255816 0.685649 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H41C 9 0.323423 0.234541 0.690824 -21.00000 -1.20000 H41D 9 0.265012 0.282164 0.710606 -21.00000 -1.20000 AFIX 0 O6B 4 0.177636 0.226730 0.689815 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 C42B 1 0.190794 0.189983 0.726375 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H42C 9 0.160873 0.201512 0.757011 -21.00000 -1.20000 H42D 9 0.261919 0.184460 0.732015 -21.00000 -1.20000 AFIX 0 C43B 1 0.142192 0.141416 0.710385 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H43C 9 0.072799 0.140753 0.721293 -21.00000 -1.20000 H43D 9 0.142932 0.139093 0.674677 -21.00000 -1.20000 AFIX 0 O7B 4 0.194195 0.100398 0.730629 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 C44B 1 0.126777 0.061219 0.741007 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H44C 9 0.100326 0.047446 0.710479 -21.00000 -1.20000 H44D 9 0.070976 0.074222 0.760229 -21.00000 -1.20000 AFIX 0 C45B 1 0.179646 0.020349 0.769354 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 23 H45C 9 0.194353 0.032152 0.802463 -21.00000 -1.20000 H45D 9 0.136718 -0.009254 0.771849 -21.00000 -1.20000 AFIX 0 O8B 4 0.268891 0.007500 0.745304 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 C46B 1 0.338991 -0.009739 0.779811 -21.00000 0.21873 0.15842 = 0.12654 0.01752 -0.04623 0.04162 AFIX 133 H46D 9 0.328526 0.007354 0.810657 -21.00000 -1.50000 H46E 9 0.405655 -0.002816 0.768073 -21.00000 -1.50000 H46F 9 0.330961 -0.045601 0.784414 -21.00000 -1.50000 AFIX 0 PART 0 REM ########################################################################### C47 1 0.509107 0.502517 0.448311 11.00000 0.03012 0.05281 = 0.08191 -0.01026 -0.01068 -0.00841 AFIX 43 H47 9 0.505560 0.479486 0.422357 11.00000 -1.20000 AFIX 0 C48 1 0.507545 0.553373 0.437926 11.00000 0.01982 0.07941 = 0.07019 -0.00525 0.00297 0.00727 C49 1 0.514219 0.587690 0.476366 11.00000 0.02660 0.04342 = 0.07311 -0.00266 -0.00307 0.00274 C50 1 0.520870 0.567220 0.521968 11.00000 0.05673 0.05826 = 0.07359 -0.00421 -0.00437 0.00308 AFIX 43 H50 9 0.523037 0.589004 0.548957 11.00000 -1.20000 AFIX 0 C51 1 0.524507 0.517129 0.530326 11.00000 0.05547 0.03674 = 0.08876 -0.00582 -0.00168 -0.00284 AFIX 43 H51 9 0.533585 0.505282 0.562359 11.00000 -1.20000 AFIX 0 C52 1 0.512474 0.641940 0.468562 11.00000 0.05506 0.05528 = 0.05007 -0.00139 -0.00443 0.00813 C53 1 0.457742 0.672097 0.501617 11.00000 0.03179 0.05791 = 0.06718 -0.00020 -0.01130 0.00640 AFIX 43 H53 9 0.426479 0.657341 0.528766 11.00000 -1.20000 AFIX 0 C54 1 0.450714 0.720523 0.494343 11.00000 0.03612 0.04592 = 0.06535 -0.00567 0.00141 0.00919 AFIX 43 H54 9 0.411460 0.739226 0.516165 11.00000 -1.20000 AFIX 0 C55 1 0.496705 0.745789 0.457073 11.00000 0.03013 0.05989 = 0.09770 -0.01325 -0.00296 0.00938 C56 1 0.555391 0.715780 0.424661 11.00000 0.04204 0.04934 = 0.09660 0.00047 -0.00927 -0.00114 AFIX 43 H56 9 0.590126 0.730901 0.398747 11.00000 -1.20000 AFIX 0 C57 1 0.560694 0.665024 0.431565 11.00000 0.05010 0.05474 = 0.08637 -0.01631 0.01538 0.00385 AFIX 43 H57 9 0.599026 0.645622 0.409926 11.00000 -1.20000 AFIX 0 C58 1 0.489862 0.799698 0.448857 11.00000 0.04761 0.04240 = 0.08862 -0.00641 -0.00051 -0.00549 C59 1 0.458746 0.833612 0.482982 11.00000 0.04061 0.05811 = 0.15022 0.01199 -0.00669 0.00652 AFIX 43 H59 9 0.437449 0.825254 0.514658 11.00000 -1.20000 AFIX 0 C60 1 0.462953 0.883603 0.463984 11.00000 0.05045 0.04139 = 0.17055 -0.01516 -0.01641 -0.00031 AFIX 43 H60 9 0.445650 0.913578 0.479983 11.00000 -1.20000 AFIX 0 C61 1 0.499577 0.877756 0.414930 11.00000 0.04098 0.04577 = 0.19396 0.04093 0.01539 0.01073 AFIX 43 H61 9 0.511023 0.903532 0.392166 11.00000 -1.20000 AFIX 0 C62 1 0.514949 0.826166 0.407572 11.00000 0.03711 0.03602 = 0.14146 -0.00665 0.02126 -0.00154 AFIX 43 H62 9 0.538989 0.811780 0.378528 11.00000 -1.20000 AFIX 0 C63 1 0.270718 0.507879 0.503665 11.00000 0.04200 0.05975 = 0.07838 0.01897 -0.00219 -0.01072 AFIX 43 H63 9 0.276993 0.494796 0.535403 11.00000 -1.20000 AFIX 0 C64 1 0.265987 0.559567 0.497508 11.00000 0.03929 0.05225 = 0.06971 -0.00633 0.00142 0.00468 C65 1 0.254216 0.581363 0.450049 11.00000 0.02331 0.07222 = 0.08029 -0.00122 0.00088 -0.00136 C66 1 0.250087 0.545234 0.413256 11.00000 0.02520 0.04978 = 0.08220 -0.00104 0.00220 0.00530 AFIX 43 H66 9 0.242301 0.556141 0.380828 11.00000 -1.20000 AFIX 0 C67 1 0.256595 0.496030 0.421622 11.00000 0.04064 0.07698 = 0.05649 -0.01108 -0.00025 -0.00499 AFIX 43 H67 9 0.253972 0.474006 0.394827 11.00000 -1.20000 AFIX 0 C68 1 0.253465 0.633919 0.441719 11.00000 0.03583 0.05036 = 0.06442 0.00076 0.00076 -0.00291 C69 1 0.202068 0.668578 0.472001 11.00000 0.03871 0.05861 = 0.07684 -0.00032 -0.01044 -0.00030 AFIX 43 H69 9 0.168846 0.657217 0.500119 11.00000 -1.20000 AFIX 0 C70 1 0.200915 0.717473 0.460504 11.00000 0.04152 0.05830 = 0.04638 -0.00548 -0.00296 0.01530 AFIX 43 H70 9 0.161996 0.739330 0.479514 11.00000 -1.20000 AFIX 0 C71 1 0.254261 0.737063 0.422063 11.00000 0.03401 0.06291 = 0.07338 0.00104 -0.00398 0.01209 C72 1 0.305611 0.703416 0.392382 11.00000 0.04579 0.05145 = 0.06317 0.00069 0.00157 -0.00547 AFIX 43 H72 9 0.341364 0.715299 0.365234 11.00000 -1.20000 AFIX 0 C73 1 0.304226 0.652973 0.402611 11.00000 0.03643 0.08507 = 0.03856 -0.02001 -0.01057 -0.00347 AFIX 43 H73 9 0.339237 0.630862 0.382106 11.00000 -1.20000 AFIX 0 C74 1 0.257365 0.790393 0.412582 11.00000 0.03936 0.06938 = 0.07795 0.00582 -0.01294 -0.00138 C75 1 0.226691 0.829125 0.443899 11.00000 0.03665 0.05887 = 0.09275 -0.02169 0.00611 0.00386 AFIX 43 H75 9 0.200855 0.825169 0.475572 11.00000 -1.20000 AFIX 0 C76 1 0.241281 0.874118 0.419826 11.00000 0.07734 0.04120 = 0.08834 -0.00515 -0.00492 -0.01139 AFIX 43 H76 9 0.227686 0.905895 0.433174 11.00000 -1.20000 AFIX 0 C77 1 0.279289 0.865873 0.372577 11.00000 0.08074 0.02815 = 0.10853 0.01065 -0.01977 -0.00431 AFIX 43 H77 9 0.296346 0.889972 0.348938 11.00000 -1.20000 AFIX 0 C78 1 0.285597 0.815647 0.369012 11.00000 0.04228 0.06874 = 0.07159 0.00454 0.00151 -0.01227 AFIX 43 H78 9 0.306557 0.798926 0.340582 11.00000 -1.20000 AFIX 0 REM ############################################################################ EADP C81 C81B EADP C82 > C85B DFIX 1.426 0.002 O9 C79 O10 C80 O10 C81 O11 C82 O11 C83 O12 C84 O12 C85 DFIX 1.426 0.002 O10 C81B O11B C82B O11B C83B O12B C84B O12B C85B DFIX 1.53 0.002 C79 C80 C81 C82 C83 C84 DFIX 1.53 0.002 C81B C82B C83B C84B DANG 2.415 0.002 O10 C82 O10 C82B C81 O11 C81B O11B O11 C84 O11B C84B DANG 2.329 0.002 C80 C81 C80 C81B C82 C83 C82B C83B C84 C85 C84B C85B SADI 0.002 C83 C85 C83B C85B O9 4 0.499840 0.570671 0.392881 11.00000 0.04985 0.04616 = 0.06314 -0.00466 -0.00431 0.00837 C79 1 0.489830 0.536415 0.353878 11.00000 0.06082 0.05224 = 0.08095 -0.00455 -0.00713 0.01568 AFIX 23 H79A 9 0.426059 0.518795 0.356302 11.00000 -1.20000 H79B 9 0.543331 0.511482 0.355127 11.00000 -1.20000 AFIX 0 C80 1 0.494946 0.565368 0.306354 11.00000 0.08237 0.08187 = 0.06619 -0.01207 -0.01225 0.01432 AFIX 23 H80A 9 0.550768 0.589004 0.306572 11.00000 -1.20000 H80B 9 0.502441 0.542565 0.278528 11.00000 -1.20000 AFIX 0 O10 4 0.403327 0.591073 0.304111 11.00000 0.10028 0.09413 = 0.09816 0.00158 0.00254 0.02971 PART 3 31.0 C81 1 0.395324 0.616180 0.258913 31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 23 H81A 9 0.333599 0.606247 0.242531 31.00000 -1.20000 H81B 9 0.451287 0.606898 0.237850 31.00000 -1.20000 AFIX 0 C82 1 0.395495 0.672335 0.267347 31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 23 H82A 9 0.344598 0.688197 0.246914 31.00000 -1.20000 H82B 9 0.379870 0.679497 0.301593 31.00000 -1.20000 AFIX 0 O11 4 0.489943 0.692035 0.255627 31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 C83 1 0.490417 0.744297 0.263973 31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 23 H83A 9 0.441465 0.752768 0.289165 31.00000 -1.20000 H83B 9 0.472238 0.762014 0.233916 31.00000 -1.20000 AFIX 0 C84 1 0.593097 0.760526 0.280332 31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 23 H84A 9 0.599674 0.794800 0.267782 31.00000 -1.20000 H84B 9 0.587045 0.763994 0.315829 31.00000 -1.20000 AFIX 0 O12 4 0.688270 0.739331 0.273494 31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 C85 1 0.707600 0.704407 0.311068 31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 133 H85A 9 0.691802 0.719383 0.342404 31.00000 -1.50000 H85B 9 0.777320 0.695087 0.310415 31.00000 -1.50000 H85C 9 0.666961 0.674752 0.306204 31.00000 -1.50000 AFIX 0 PART 0 PART 4 -31.0 C81B 1 0.398538 0.619227 0.260528 -31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 23 H81C 9 0.329246 0.622076 0.249801 -31.00000 -1.20000 H81D 9 0.436279 0.602187 0.234800 -31.00000 -1.20000 AFIX 0 C82B 1 0.441377 0.671013 0.269203 -31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 23 H82C 9 0.408375 0.695382 0.247863 -31.00000 -1.20000 H82D 9 0.429852 0.681078 0.303149 -31.00000 -1.20000 AFIX 0 O11B 4 0.544424 0.670471 0.259420 -31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 C83B 1 0.589950 0.712075 0.282168 -31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 23 H83C 9 0.660376 0.704857 0.288103 -31.00000 -1.20000 H83D 9 0.557978 0.718613 0.313685 -31.00000 -1.20000 AFIX 0 C84B 1 0.580312 0.757748 0.249613 -31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 23 H84C 9 0.636019 0.781083 0.253680 -31.00000 -1.20000 H84D 9 0.573378 0.748679 0.215105 -31.00000 -1.20000 AFIX 0 O12B 4 0.491040 0.776838 0.269375 -31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 C85B 1 0.498753 0.829393 0.274531 -31.00000 0.24082 0.20555 = 0.26092 0.04005 0.01113 0.01114 AFIX 133 H85D 9 0.536101 0.837185 0.303870 -31.00000 -1.50000 H85E 9 0.432720 0.843841 0.276909 -31.00000 -1.50000 H85F 9 0.532740 0.843269 0.246358 -31.00000 -1.50000 AFIX 0 PART 0 C86 1 0.271191 0.573924 0.582272 11.00000 0.07350 0.06886 = 0.08919 0.02163 -0.00221 -0.00480 AFIX 23 H86A 9 0.330137 0.553040 0.587716 11.00000 -1.20000 H86B 9 0.212114 0.553191 0.587914 11.00000 -1.20000 AFIX 0 C87 1 0.271661 0.617868 0.617840 11.00000 0.09963 0.08086 = 0.04852 -0.01269 0.00097 -0.00248 AFIX 23 H87A 9 0.222797 0.643287 0.608204 11.00000 -1.20000 H87B 9 0.256600 0.606554 0.651071 11.00000 -1.20000 AFIX 0 C88 1 0.374859 0.685251 0.635841 11.00000 0.12302 0.11058 = 0.08577 -0.01941 0.01405 -0.01413 AFIX 23 H88A 9 0.351361 0.683811 0.669682 11.00000 -1.20000 H88B 9 0.331754 0.708300 0.617695 11.00000 -1.20000 AFIX 0 C89 1 0.480392 0.703883 0.634557 11.00000 0.13976 0.16629 = 0.10931 -0.04291 0.01694 -0.07377 AFIX 23 H89A 9 0.525719 0.678256 0.647329 11.00000 -1.20000 H89B 9 0.500045 0.711905 0.600998 11.00000 -1.20000 AFIX 0 REM ############################################################################ EADP C90 > C92B DFIX 1.426 0.002 O15 C90 O15 C90B O16 C91 O16B C91B O16 C92 O16B C92B DFIX 1.53 0.002 C90 C91 C90B C91B DANG 2.415 0.002 O15 C91 O15 C91B O16 C90 O16B C90B DANG 2.329 0.002 C89 C90 C89 C90B C91 C92 C91B C92B PART 5 41.0 C90 1 0.535425 0.785618 0.640210 41.00000 0.16572 0.10610 = 0.19170 -0.01678 0.04706 -0.03101 AFIX 23 H90A 9 0.491276 0.802996 0.617310 41.00000 -1.20000 H90B 9 0.591878 0.772134 0.621776 41.00000 -1.20000 AFIX 0 C91 1 0.572365 0.822131 0.678522 41.00000 0.16572 0.10610 = 0.19170 -0.01678 0.04706 -0.03101 AFIX 23 H91A 9 0.620166 0.805352 0.700036 41.00000 -1.20000 H91B 9 0.606100 0.850368 0.662682 41.00000 -1.20000 AFIX 0 O16 4 0.491080 0.839895 0.706172 41.00000 0.16572 0.10610 = 0.19170 -0.01678 0.04706 -0.03101 C92 1 0.526437 0.864888 0.748143 41.00000 0.16572 0.10610 = 0.19170 -0.01678 0.04706 -0.03101 AFIX 133 H92A 9 0.598562 0.864242 0.748352 41.00000 -1.50000 H92B 9 0.501451 0.848190 0.777125 41.00000 -1.50000 H92C 9 0.503606 0.899414 0.747804 41.00000 -1.50000 AFIX 0 PART 0 PART 6 -41.0 C90B 1 0.562270 0.778275 0.649723 -41.00000 0.16572 0.10610 = 0.19170 -0.01678 0.04706 -0.03101 AFIX 23 H90C 9 0.558839 0.785430 0.614666 -41.00000 -1.20000 H90D 9 0.626120 0.761974 0.656491 -41.00000 -1.20000 AFIX 0 C91B 1 0.554799 0.826744 0.678359 -41.00000 0.16572 0.10610 = 0.19170 -0.01678 0.04706 -0.03101 AFIX 23 H91C 9 0.605228 0.850499 0.666833 -41.00000 -1.20000 H91D 9 0.489151 0.841863 0.673372 -41.00000 -1.20000 AFIX 0 O16B 4 0.569418 0.816784 0.728467 -41.00000 0.16572 0.10610 = 0.19170 -0.01678 0.04706 -0.03101 C92B 1 0.599153 0.861219 0.752419 -41.00000 0.16572 0.10610 = 0.19170 -0.01678 0.04706 -0.03101 AFIX 133 H92D 9 0.640632 0.880964 0.730725 -41.00000 -1.50000 H92E 9 0.636480 0.852723 0.781578 -41.00000 -1.50000 H92F 9 0.540782 0.880507 0.761412 -41.00000 -1.50000 AFIX 0 PART 0 REM ########################################################################### MOLE 2 O17 4 0.434131 0.390053 0.416778 11.00000 0.05304 0.09925 = 0.05951 0.00311 -0.00534 -0.00292 O18 4 0.468618 0.417297 0.336411 11.00000 0.09156 0.08608 = 0.09110 0.02119 0.00449 -0.01291 O19 4 0.440011 0.330874 0.352430 11.00000 0.08490 0.07432 = 0.09372 -0.00843 -0.00121 0.01207 O20 4 0.306545 0.390570 0.362019 11.00000 0.07252 0.08824 = 0.06997 -0.01307 0.00199 -0.01272 C93 1 0.259287 0.375794 0.315191 11.00000 0.09580 0.10034 = 0.08611 0.01042 -0.02212 -0.00509 AFIX 13 H93 9 0.311581 0.369392 0.290530 11.00000 -1.20000 AFIX 0 C94 1 0.197364 0.416276 0.298983 11.00000 0.06153 0.17359 = 0.04675 -0.00686 -0.00017 0.00791 AFIX 13 H94 9 0.151095 0.423494 0.326201 11.00000 -1.20000 AFIX 0 C95 1 0.133823 0.402225 0.256294 11.00000 0.09926 0.13826 = 0.09188 -0.04214 -0.00227 -0.00434 AFIX 23 H95A 9 0.086688 0.429338 0.249324 11.00000 -1.20000 H95B 9 0.175643 0.397318 0.227384 11.00000 -1.20000 AFIX 0 C96 1 0.078956 0.355559 0.267154 11.00000 0.09211 0.12212 = 0.06400 0.00040 -0.00703 -0.01449 AFIX 23 H96A 9 0.039272 0.346337 0.238518 11.00000 -1.20000 H96B 9 0.032884 0.361927 0.294176 11.00000 -1.20000 AFIX 0 C97 1 0.144000 0.312628 0.280341 11.00000 0.10186 0.12461 = 0.08267 0.00929 -0.00393 -0.03116 AFIX 13 H97 9 0.191756 0.308386 0.253149 11.00000 -1.20000 AFIX 0 C98 1 0.202709 0.329779 0.323462 11.00000 0.09980 0.09076 = 0.07439 0.00090 -0.00119 -0.01064 AFIX 23 H98A 9 0.157133 0.335203 0.350878 11.00000 -1.20000 H98B 9 0.248935 0.303044 0.332858 11.00000 -1.20000 AFIX 0 C99 1 0.257259 0.465351 0.290237 11.00000 0.08540 0.10100 = 0.08012 0.00525 0.01945 0.00724 AFIX 13 H99 9 0.301170 0.470607 0.318789 11.00000 -1.20000 AFIX 0 C100 1 0.188112 0.513578 0.284907 11.00000 0.09607 0.10808 = 0.09354 -0.00395 0.00011 0.02230 AFIX 133 H10A 9 0.221802 0.542514 0.298620 11.00000 -1.50000 H10B 9 0.126150 0.508018 0.302219 11.00000 -1.50000 H10C 9 0.174280 0.519567 0.250638 11.00000 -1.50000 AFIX 0 C101 1 0.323050 0.462777 0.244581 11.00000 0.15676 0.06408 = 0.13952 -0.01101 -0.04983 0.00582 AFIX 133 H10D 9 0.363792 0.432767 0.245859 11.00000 -1.50000 H10E 9 0.365596 0.492142 0.243316 11.00000 -1.50000 H10F 9 0.281385 0.461792 0.215682 11.00000 -1.50000 AFIX 0 C102 1 0.096132 0.261263 0.289001 11.00000 0.18540 0.22590 = 0.10004 0.02767 -0.01799 -0.14102 AFIX 133 H10G 9 0.138071 0.241575 0.310529 11.00000 -1.50000 H10H 9 0.088713 0.243943 0.258062 11.00000 -1.50000 H10I 9 0.031287 0.265730 0.303898 11.00000 -1.50000 AFIX 0 MOLE 3 EADP F1 F2 F3 F4 F1B F2B F3B F4B EADP B1 B1B SADI 0.002 B1 F1 B1 F2 B1 F3 B1 F4 B1B F1B B1B F2B B1B F3B B1B F4B SADI 0.002 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 = F1B F2B F1B F3B F1B F4B F2B F3B F2B F4B F3B F4B PART 7 51.0 F1 5 0.381306 0.418122 0.586019 51.00000 0.17753 0.12535 = 0.15769 -0.03437 -0.04712 0.02831 F2 5 0.220802 0.409615 0.593823 51.00000 0.17753 0.12535 = 0.15769 -0.03437 -0.04712 0.02831 F3 5 0.297145 0.471528 0.630043 51.00000 0.17753 0.12535 = 0.15769 -0.03437 -0.04712 0.02831 F4 5 0.318358 0.394850 0.655843 51.00000 0.17753 0.12535 = 0.15769 -0.03437 -0.04712 0.02831 B1 2 0.304379 0.423525 0.616442 51.00000 0.05837 0.04942 = 0.05045 -0.01461 -0.03547 0.01900 PART 0 PART 8 -51.0 F1B 5 0.456999 0.433839 0.606093 -51.00000 0.17753 0.12535 = 0.15769 -0.03437 -0.04712 0.02831 F2B 5 0.309412 0.419510 0.576121 -51.00000 0.17753 0.12535 = 0.15769 -0.03437 -0.04712 0.02831 F3B 5 0.326159 0.466689 0.640681 -51.00000 0.17753 0.12535 = 0.15769 -0.03437 -0.04712 0.02831 F4B 5 0.352755 0.386095 0.645647 -51.00000 0.17753 0.12535 = 0.15769 -0.03437 -0.04712 0.02831 B1B 2 0.361331 0.426535 0.617144 -51.00000 0.05837 0.04942 = 0.05045 -0.01461 -0.03547 0.01900 PART 0 MOLE 4 EADP O21 > C116 DFIX 1.50 0.002 C103 C104 C104 C105 C105 C106 C113 C114 C114 C115 C115 C116 DFIX 1.48 0.002 O21 C103 O21 C106 O22 C113 O22 C116 SADI 0.002 O21 C104 O21 C105 O22 C114 O22 C115 SADI 0.002 C103 C105 C104 C106 C113 C115 C114 C116 PART 9 61.0 O21 4 0.426405 0.020636 0.420287 61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 C103 1 0.359702 0.002873 0.381706 61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 AFIX 23 H10J 9 0.306839 0.026920 0.374026 61.00000 -1.20000 H10K 9 0.331180 -0.030176 0.388773 61.00000 -1.20000 AFIX 0 C104 1 0.438331 0.001041 0.343703 61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 AFIX 23 H10L 9 0.456186 -0.033984 0.337237 61.00000 -1.20000 H10M 9 0.412795 0.015595 0.313331 61.00000 -1.20000 AFIX 0 C105 1 0.528153 0.029072 0.359447 61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 AFIX 23 H10N 9 0.528421 0.062267 0.344057 61.00000 -1.20000 H10O 9 0.587803 0.011077 0.348683 61.00000 -1.20000 AFIX 0 C106 1 0.530615 0.034941 0.413325 61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 AFIX 23 H10P 9 0.577041 0.011735 0.429159 61.00000 -1.20000 H10Q 9 0.544352 0.069486 0.423562 61.00000 -1.20000 AFIX 0 PART 0 PART 10 -61.0 O22 4 0.446881 -0.012196 0.428525 -61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 C113 1 0.367800 0.005624 0.396051 -61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 AFIX 23 H11A 9 0.321863 0.028840 0.412212 -61.00000 -1.20000 H11B 9 0.330854 -0.021815 0.380614 -61.00000 -1.20000 AFIX 0 C114 1 0.436765 0.031281 0.361835 -61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 AFIX 23 H11C 9 0.416796 0.024088 0.328144 -61.00000 -1.20000 H11D 9 0.432766 0.067636 0.366825 -61.00000 -1.20000 AFIX 0 C115 1 0.540763 0.014306 0.369580 -61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 AFIX 23 H11E 9 0.557766 -0.011129 0.345126 -61.00000 -1.20000 H11F 9 0.586077 0.042773 0.365349 -61.00000 -1.20000 AFIX 0 C116 1 0.553702 -0.007098 0.419235 -61.00000 0.15300 0.15402 = 0.17587 0.03492 0.00303 0.00201 AFIX 23 H11G 9 0.588501 -0.039404 0.419013 -61.00000 -1.20000 H11H 9 0.586317 0.016177 0.441837 -61.00000 -1.20000 PART 0 AFIX 0 HKLF 4 REM Fc-tri2 REM R1 = 0.0877 for 8740 Fo > 4sig(Fo) and 0.1854 for all 18060 data REM 1218 parameters refined using 203 restraints END WGHT 0.1586 0.0000 REM Highest difference peak 1.455, deepest hole -0.900, 1-sigma level 0.123 Q1 1 0.2799 0.4031 0.5186 11.00000 0.05 1.45 Q2 1 0.5141 0.4040 0.5415 11.00000 0.05 1.23 Q3 1 0.4435 0.5803 0.2035 11.00000 0.05 1.15 Q4 1 0.5120 0.4033 0.4604 11.00000 0.05 0.99 Q5 1 0.3716 0.8372 0.4579 11.00000 0.05 0.90 Q6 1 0.2349 0.3999 0.6577 11.00000 0.05 0.80 Q7 1 0.2353 0.4192 0.5743 11.00000 0.05 0.77 Q8 1 0.2779 0.3967 0.4338 11.00000 0.05 0.72 Q9 1 0.5128 0.4373 0.5022 11.00000 0.05 0.69 Q10 1 0.3062 0.1625 0.7466 11.00000 0.05 0.64 ; _shelx_res_checksum 52281 _shelx_hkl_file ; -16 7 2 -124.49 246.78 -16 7 2 223.95 246.34 16 7 -2 -136.11 243.45 -16 -7 -2 -138.64 242.77 -16 7 1 193.69 298.03 16 7 -1 -96.71 123.60 -16 7 1 1479.90 492.67 16 7 -1 -87.36 164.52 -16 -7 -1 88.41 249.81 -16 -7 0 -37.41 162.37 -16 7 0 -101.53 164.06 -16 7 0 467.34 164.71 -16 6 4 -270.33 215.87 -16 6 4 -119.26 215.95 16 6 -4 62.94 213.76 -16 -6 -4 -270.89 214.36 -16 6 4 -3.83 216.09 -16 -6 -4 32.68 212.83 -16 -6 -3 -191.33 203.39 16 6 -3 3.99 202.95 -16 6 3 -36.70 205.33 -16 6 3 146.06 205.40 -16 -6 -3 130.19 202.30 -16 6 3 302.99 205.32 -16 6 3 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191.75 0 20 22 -43.17 168.71 0 20 22 -74.06 167.43 0 -20 22 -380.88 173.00 0 -20 22 -107.19 168.32 0 -20 23 226.30 161.90 0 20 23 -208.48 158.21 0 20 23 -468.66 156.82 0 -20 23 59.33 157.51 0 -20 24 122.26 168.24 0 20 24 13.48 157.37 0 20 24 135.21 180.00 0 -20 24 256.22 312.57 0 20 25 3.09 132.57 0 20 25 -5.43 180.76 0 -20 25 45.86 288.67 0 20 26 -70.55 137.86 0 20 26 233.94 136.17 0 -20 26 -319.90 139.79 0 21 0 -15.15 191.05 0 21 1 211.58 177.20 0 -21 1 65.67 99.47 0 -21 1 147.73 227.45 0 21 2 108.68 171.75 0 -21 2 361.94 210.27 0 21 3 409.65 215.94 0 -21 3 613.47 195.34 0 21 4 25.67 203.05 0 -21 4 -279.15 202.94 0 21 5 -137.06 214.56 0 -21 5 -56.12 217.58 0 -21 5 -130.91 214.39 0 21 6 196.76 226.34 0 -21 6 255.05 155.90 0 -21 6 73.61 225.99 0 -21 7 109.92 175.25 0 21 7 88.57 208.38 0 -21 7 283.89 201.04 0 21 8 203.42 168.09 0 -21 8 132.14 166.33 0 -21 8 294.59 214.46 0 21 9 88.94 183.05 0 -21 9 262.38 170.86 0 -21 9 44.11 209.33 0 21 10 83.97 175.53 0 -21 10 -51.05 195.62 0 -21 10 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178.10 0 -21 23 -103.65 323.51 0 -21 23 126.86 170.11 0 -21 24 342.70 309.15 0 21 24 226.40 174.43 0 21 24 154.11 167.00 0 -21 25 -193.36 157.09 0 21 25 168.44 153.75 0 21 25 -22.81 152.24 0 22 0 187.87 174.20 0 -22 1 -146.24 178.68 0 22 1 -232.33 178.91 0 22 2 121.45 185.24 0 -22 2 -127.77 223.97 0 22 3 853.75 216.88 0 -22 3 606.88 251.80 0 22 4 2275.13 314.09 0 -22 4 2570.64 253.14 0 -22 4 2527.19 327.28 0 22 5 1113.19 263.31 0 -22 5 912.14 247.17 0 -22 5 628.53 256.35 0 22 6 3398.12 406.81 0 -22 6 3185.02 341.13 0 -22 6 3533.78 380.76 0 -22 7 45.17 225.01 0 22 7 797.14 249.37 0 -22 7 454.01 214.25 0 22 8 1755.46 299.78 0 -22 8 1891.31 254.57 0 -22 8 1699.91 275.49 0 22 9 413.88 222.28 0 -22 9 584.20 187.40 0 -22 9 240.29 237.18 0 22 10 -137.39 215.50 0 -22 10 224.10 190.65 0 -22 10 -21.36 202.76 0 22 11 -315.63 175.11 0 -22 11 -96.58 176.15 0 -22 11 -246.20 175.26 0 22 12 -35.21 187.03 0 -22 12 -230.06 188.42 0 -22 12 -220.51 187.38 0 22 13 -27.47 183.07 0 -22 13 103.76 224.29 0 -22 13 -52.76 193.72 0 22 14 112.40 181.06 0 -22 14 103.57 213.70 0 -22 14 117.13 179.34 0 22 15 217.65 179.01 0 22 15 146.61 181.83 0 -22 15 230.86 219.43 0 -22 15 171.66 176.53 0 22 16 330.92 155.19 0 22 16 54.11 187.41 0 -22 16 340.23 245.36 0 -22 16 160.25 159.88 0 22 17 -16.47 173.42 0 22 17 -220.80 173.88 0 -22 17 -295.71 177.28 0 -22 17 -7.77 174.40 0 -22 18 494.11 251.65 0 22 18 652.21 197.45 0 22 18 716.00 189.38 0 -22 18 441.22 213.85 0 22 19 147.98 176.30 0 22 19 110.46 176.00 0 -22 19 -618.71 181.13 0 -22 19 -200.07 177.27 0 -22 20 320.45 259.77 0 22 20 223.48 183.95 0 -22 20 -70.93 184.19 0 22 21 -188.34 193.16 0 22 21 -16.32 192.22 0 -22 21 166.78 198.89 0 -22 21 -244.49 194.02 0 -22 22 73.31 199.47 0 22 22 -20.01 193.71 0 22 22 -87.79 192.56 0 -22 22 -85.02 194.32 0 22 23 -171.20 190.71 0 -22 23 326.61 251.48 0 22 24 -128.96 144.66 0 -22 24 410.83 273.95 0 23 0 1536.68 283.03 0 23 1 5088.40 475.15 0 -23 1 4978.28 496.29 0 23 2 1823.06 290.93 0 -23 2 1723.95 314.54 0 23 3 5045.15 444.71 0 -23 3 4944.15 472.12 0 23 4 992.67 304.24 0 -23 4 508.96 251.40 0 -23 5 234.68 163.82 0 23 5 172.16 195.66 0 -23 5 121.77 235.03 0 23 6 -25.49 200.12 0 -23 6 217.12 152.20 0 -23 6 -87.67 220.52 0 23 7 -256.45 187.44 0 -23 7 91.82 189.32 0 -23 7 -313.13 187.35 0 23 8 233.59 198.76 0 -23 8 238.28 171.42 0 -23 8 237.63 242.85 0 -23 9 -95.92 190.36 0 23 9 128.85 190.32 0 -23 9 -189.60 191.48 0 23 10 292.53 187.57 0 -23 10 146.67 193.94 0 -23 10 66.24 215.94 0 23 11 1486.46 253.68 0 -23 11 1698.07 260.63 0 -23 11 1531.55 238.14 0 23 12 759.93 210.50 0 -23 12 459.77 213.59 0 -23 12 429.40 203.38 0 23 13 851.71 207.36 0 -23 13 1454.91 250.39 0 -23 13 896.18 201.92 0 -23 14 33.43 217.15 0 23 14 246.33 174.60 0 -23 14 -64.90 200.93 0 23 15 106.48 195.02 0 -23 15 201.03 228.68 0 23 15 -230.91 173.03 0 -23 15 137.78 193.15 0 23 16 -26.39 188.08 0 23 16 -93.79 189.19 0 -23 16 -90.76 191.42 0 -23 16 -53.23 189.20 0 23 17 26.16 188.27 0 23 17 47.29 198.77 0 -23 17 -9.61 235.43 0 -23 17 37.45 175.41 0 23 18 -140.80 196.15 0 23 18 91.20 196.33 0 -23 18 -187.11 200.91 0 -23 18 -201.43 197.48 0 23 19 8.67 187.40 0 23 19 -34.22 187.14 0 -23 19 -120.54 192.43 0 -23 19 -258.44 188.68 0 23 20 434.10 248.34 0 23 20 16.20 169.28 0 -23 20 234.38 349.22 0 -23 20 110.29 170.86 0 23 21 -107.77 169.28 0 23 21 174.39 168.52 0 -23 21 -55.38 174.42 0 -23 21 -183.61 170.31 0 23 22 -148.82 168.50 0 23 22 148.38 175.48 0 -23 22 -118.15 259.51 0 -23 22 -17.49 149.02 0 23 23 39.26 167.60 0 23 23 145.76 184.36 0 -23 23 -22.11 285.29 0 24 0 -365.93 181.32 0 24 1 -182.96 191.55 0 -24 1 16.13 191.02 0 24 2 -124.02 167.67 0 -24 2 -85.74 167.30 0 24 3 -324.34 197.63 0 -24 3 31.84 197.33 0 24 4 84.30 209.53 0 -24 4 86.10 204.47 0 24 5 -49.36 185.75 0 -24 5 53.07 153.56 0 -24 5 64.83 248.13 0 24 6 195.43 190.90 0 -24 6 0.53 165.35 0 -24 6 16.03 236.65 0 24 7 -155.32 173.50 0 -24 7 -49.26 175.30 0 -24 7 -161.18 173.44 0 24 8 343.55 194.89 0 -24 8 351.61 191.77 0 -24 8 139.67 211.23 0 24 9 127.40 194.65 0 -24 9 93.25 177.53 0 -24 9 426.75 236.36 0 24 10 60.51 169.65 0 -24 10 318.32 204.73 0 -24 10 -134.62 214.04 0 24 11 -322.85 165.28 0 -24 11 24.19 166.08 0 -24 11 -316.62 165.56 0 24 12 -144.35 188.19 0 -24 12 -216.40 189.27 0 -24 12 -211.60 188.72 0 24 13 -71.13 187.12 0 -24 13 -1.11 188.52 0 -24 13 -312.01 187.77 0 24 14 83.05 187.59 0 -24 14 287.14 223.31 0 -24 14 -14.67 198.20 0 24 15 -64.45 199.41 0 -24 15 -566.44 202.00 0 -24 15 81.33 200.53 0 24 16 120.61 179.99 0 24 16 -81.06 144.72 0 -24 16 377.72 230.83 0 -24 16 300.79 206.96 0 24 17 -78.24 196.77 0 24 17 -12.04 197.45 0 -24 17 -181.37 200.67 0 -24 17 -125.03 198.18 0 24 18 128.43 173.03 0 24 18 -101.55 189.39 0 -24 18 -3.41 241.49 0 -24 18 157.59 194.79 0 24 19 174.87 171.12 0 24 19 186.38 152.97 0 -24 19 67.39 236.80 0 -24 19 44.56 190.68 0 24 20 -23.97 184.74 0 24 20 -105.53 184.28 0 -24 20 -17.91 190.01 0 -24 20 -227.56 186.19 0 24 21 134.12 188.85 0 24 21 19.60 188.08 0 -24 21 -257.97 194.56 0 -24 21 -77.64 190.29 0 24 22 214.63 186.65 0 24 22 472.01 186.29 0 -24 22 63.19 245.44 0 -24 22 -67.21 172.88 0 25 0 -241.81 178.87 0 25 1 165.59 180.10 0 -25 1 317.01 192.42 0 25 2 190.06 201.14 0 -25 2 220.67 233.85 0 25 3 385.74 222.51 0 -25 3 291.32 230.50 0 25 4 1220.04 333.78 0 -25 4 1497.59 237.66 0 -25 4 1256.43 266.85 0 25 5 402.07 259.69 0 -25 5 554.97 213.56 0 -25 5 509.98 215.53 0 25 6 1511.90 261.30 0 -25 6 1260.62 231.79 0 -25 6 1041.39 281.43 0 25 7 320.35 231.86 0 -25 7 476.06 193.03 0 -25 7 366.13 236.82 0 25 8 -117.98 187.73 0 -25 8 -171.25 189.29 0 -25 8 -66.81 187.76 0 25 9 164.49 200.42 0 -25 9 110.14 185.00 0 -25 9 -59.24 220.74 0 25 10 173.72 197.43 0 -25 10 -273.93 198.41 0 -25 10 -183.41 197.70 0 25 11 636.89 204.22 0 -25 11 791.18 211.54 0 -25 11 527.27 215.11 0 25 12 107.80 203.81 0 -25 12 303.12 207.28 0 -25 12 14.33 188.01 0 25 13 546.16 209.62 0 -25 13 379.23 219.95 0 -25 13 186.29 202.21 0 25 14 430.04 194.57 0 -25 14 212.51 219.28 0 -25 14 379.87 189.34 0 25 15 159.58 186.81 0 25 15 -168.70 190.89 0 -25 15 303.68 221.38 0 -25 15 78.35 204.80 0 25 16 119.33 209.85 0 25 16 70.50 194.17 0 -25 16 110.88 236.49 0 -25 16 -7.62 206.75 0 25 17 173.85 205.77 0 25 17 454.86 205.86 0 -25 17 332.68 215.71 0 -25 17 21.17 193.96 0 25 18 -57.46 189.50 0 -25 18 -4.56 193.64 0 -25 18 -51.33 191.02 0 25 19 188.37 196.59 0 -25 19 128.77 240.95 0 -25 19 57.51 188.49 0 25 20 4.38 199.26 0 -25 20 -165.77 204.79 0 -25 20 152.58 200.98 0 25 21 30.78 197.47 0 -25 21 -3.98 203.35 0 26 0 1655.72 300.98 0 26 1 884.87 254.02 0 -26 1 683.39 253.40 0 26 2 2188.54 330.24 0 -26 2 1922.57 323.40 0 26 3 1093.85 294.72 0 -26 3 854.07 303.31 0 26 4 2894.58 366.11 0 -26 4 2848.21 363.19 0 26 5 708.79 267.19 0 -26 5 516.32 248.07 0 -26 5 488.30 269.73 0 26 6 1623.30 301.26 0 -26 6 2071.34 265.83 0 -26 6 1809.39 340.65 0 26 7 637.63 234.50 0 -26 7 600.38 216.48 0 -26 7 434.31 251.99 0 26 8 1065.95 265.74 0 -26 8 947.48 206.74 0 -26 8 797.28 288.61 0 26 9 654.82 253.19 0 -26 9 754.58 214.35 0 -26 9 824.07 239.08 0 26 10 551.58 213.32 0 -26 10 702.44 189.40 0 -26 10 656.73 245.06 0 26 11 468.90 193.87 0 -26 11 794.87 223.67 0 -26 11 424.82 195.38 0 26 12 34.43 201.69 0 -26 12 97.98 195.65 0 -26 12 219.12 210.00 0 26 13 92.70 190.85 0 -26 13 -61.27 196.94 0 -26 13 -35.56 204.02 0 26 14 -5.66 183.58 0 -26 14 65.26 184.99 0 -26 14 -167.72 184.47 0 26 15 -86.03 202.55 0 -26 15 -321.94 204.63 0 -26 15 174.59 203.71 0 26 16 -11.73 194.15 0 -26 16 -128.26 196.76 0 -26 16 -105.51 195.46 0 26 17 136.54 212.20 0 26 17 6.02 167.80 0 -26 17 178.28 240.38 0 -26 17 -78.28 195.38 0 26 18 -57.36 179.38 0 -26 18 167.26 238.26 0 -26 18 55.23 206.15 0 26 19 -35.01 190.48 0 -26 19 175.46 238.58 0 -26 19 90.42 177.85 0 26 20 57.32 178.17 0 -26 20 7.53 231.26 0 -26 20 118.73 166.40 0 27 0 239.66 212.83 0 27 1 437.09 221.11 0 -27 1 795.42 259.65 0 27 2 122.05 206.10 0 -27 2 29.10 272.77 0 27 3 702.08 242.18 0 -27 3 863.59 176.15 0 -27 3 773.75 290.45 0 27 4 433.49 240.51 0 -27 4 766.24 196.94 0 -27 4 576.72 266.19 0 27 5 799.09 217.62 0 -27 5 403.15 195.73 0 -27 5 789.78 255.65 0 27 6 275.10 212.54 0 -27 6 77.12 158.47 0 -27 6 204.32 254.12 0 27 7 1.03 202.28 0 -27 7 223.22 183.63 0 -27 7 9.25 244.84 0 27 8 94.92 199.48 0 -27 8 164.01 186.43 0 -27 8 60.36 219.77 0 27 9 19.06 173.52 0 -27 9 12.66 174.71 0 -27 9 -98.84 173.64 0 27 10 -42.69 202.10 0 -27 10 -342.61 203.14 0 -27 10 -72.61 202.42 0 27 11 7.80 192.53 0 -27 11 23.59 193.37 0 -27 11 -217.87 193.02 0 27 12 -30.90 194.94 0 -27 12 61.29 195.76 0 -27 12 44.59 195.55 0 27 13 -74.87 195.82 0 -27 13 149.33 201.92 0 -27 13 -117.65 201.63 0 27 14 23.92 203.41 0 -27 14 243.86 205.98 0 -27 14 88.70 211.19 0 27 15 217.08 219.48 0 -27 15 -299.89 195.02 0 27 16 57.16 209.97 0 -27 16 222.46 221.90 0 -27 16 248.46 187.18 0 27 17 -76.85 194.23 0 -27 17 68.52 233.28 0 -27 17 55.27 189.66 0 27 18 -261.76 186.88 0 -27 18 181.43 190.41 0 -27 18 110.71 188.35 0 27 19 -180.17 199.08 0 -27 19 -12.91 231.98 0 -27 19 43.95 169.67 0 28 0 -97.79 209.49 0 28 1 -10.30 215.98 0 -28 1 71.34 214.50 0 28 2 163.24 247.58 0 -28 2 -120.49 234.85 0 28 3 154.71 223.99 0 -28 3 16.30 247.27 0 28 4 -91.90 222.14 0 -28 4 -230.63 221.35 0 28 5 -51.52 208.30 0 -28 5 -54.23 211.71 0 -28 5 66.88 207.76 0 28 6 -52.03 204.47 0 -28 6 147.73 207.39 0 -28 6 -11.23 204.09 0 28 7 -49.67 221.42 0 -28 7 -93.69 170.80 0 -28 7 211.76 267.56 0 28 8 76.56 208.04 0 -28 8 -178.87 210.00 0 -28 8 -131.09 208.00 0 28 9 362.56 210.83 0 -28 9 88.83 205.72 0 -28 9 160.28 223.92 0 28 10 149.92 178.89 0 -28 10 331.54 204.22 0 -28 10 43.11 204.78 0 28 11 39.62 206.83 0 -28 11 223.52 205.91 0 -28 11 -122.31 231.03 0 28 12 343.81 196.06 0 -28 12 31.71 208.69 0 -28 12 134.42 185.24 0 28 13 -78.09 197.51 0 -28 13 105.48 210.85 0 -28 13 115.16 189.75 0 28 14 102.28 202.34 0 -28 14 -42.48 195.54 0 -28 14 134.40 193.80 0 28 15 -223.55 214.88 0 -28 15 -71.54 216.66 0 -28 15 -37.17 216.08 0 28 16 257.43 185.94 0 -28 16 -0.93 219.94 0 -28 16 200.87 178.87 0 28 17 6.03 201.96 0 -28 17 -44.92 208.49 0 -28 17 -1.88 194.35 0 29 0 -286.62 237.84 0 29 1 67.38 97.95 0 29 1 38.10 214.55 0 -29 1 96.30 234.97 0 29 2 280.33 112.53 0 29 2 106.57 205.78 0 -29 2 230.97 256.28 0 29 3 481.89 241.09 0 -29 3 403.73 277.57 0 29 4 796.62 238.73 0 -29 4 733.07 202.80 0 -29 4 568.64 252.61 0 29 5 1143.69 243.89 0 -29 5 1071.44 243.79 0 -29 5 901.10 302.78 0 29 6 311.62 245.53 0 -29 6 571.04 217.13 0 -29 6 163.73 269.56 0 29 7 836.40 243.22 0 -29 7 904.51 224.12 0 -29 7 528.26 277.83 0 29 8 215.29 219.88 0 -29 8 -125.66 204.05 0 -29 8 8.14 252.19 0 29 9 372.42 182.39 0 -29 9 496.06 205.18 0 -29 9 181.30 225.32 0 29 10 179.95 209.38 0 -29 10 -151.06 210.59 0 -29 10 -68.94 209.64 0 29 11 -323.94 172.75 0 -29 11 -117.78 173.54 0 -29 11 -118.49 173.09 0 29 12 218.29 183.85 0 -29 12 158.46 219.59 0 -29 12 1.67 214.47 0 29 13 -23.69 194.11 0 -29 13 34.15 195.00 0 -29 13 -98.53 194.84 0 29 14 97.19 202.12 0 -29 14 -84.38 203.26 0 -29 14 -14.27 202.99 0 -29 15 37.83 240.23 0 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