# Copyright The Royal Society of Chemistry, 1998 # Spectroscopic and structural studies on 1:2 adducts of silver(I) salts with # tricyclohexylarsine # Graham A. Bowmaker, Effendy, Brian W. Skelton and Allan H. White # 8/00790J/DAP #_____________________________________________________________________ data_cascy2 _audit_creation_date 97-11-27 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgCl:As(C6H11)3_(1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_ADDREF_ABSORB_SORTRF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 17.016(3) #ActaC _cell_length_b 9.209(3) #ActaC _cell_length_c 24.821(5) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 108.07(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3697.6(16) #ActaC _cell_formula_units_Z 8 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M c_1_2/c_1 #ActaC _symmetry_space_group_name_Hall -c_2yc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.423 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1648 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 5387 #ActaC _diffrn_reflns_av_R_equivalents .008 #ActaC _diffrn_reflns_av_sigmaI/netI .039 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 23 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 12 #ActaC _diffrn_reflns_limit_l_min -34 #ActaC _diffrn_reflns_limit_l_max 32 #ActaC _diffrn_reflns_theta_min 1.73 #ActaC _diffrn_reflns_theta_max 29.95 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 144 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Cl ? 0 4 .132 .159 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 4 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 8 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 264 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag .00000 .25426(7) .25000 .0388(3) Uani ? ? Cl .00000 -.0152(2) .25000 .0537(12) Uani ? ? As .09156(3) .38873(6) .33737(2) .0323(3) Uani ? ? C11 .1482(3) .2589(6) .4007(2) .034(3) Uani ? ? C12 .0853(4) .1693(7) .4185(3) .045(3) Uani ? ? C13 .1277(4) .0636(8) .4662(3) .054(4) Uani ? ? C14 .1870(5) -.0335(7) .4487(3) .063(4) Uani ? ? C15 .2499(4) .0534(7) .4304(3) .053(4) Uani ? ? C16 .2079(4) .1587(7) .3838(3) .045(3) Uani ? ? C21 .0217(3) .5103(6) .3697(2) .035(3) Uani ? ? C22 -.0203(4) .6275(7) .3277(3) .048(3) Uani ? ? C23 -.0847(4) .7084(8) .3468(3) .057(4) Uani ? ? C24 -.0480(4) .7711(8) .4051(3) .062(4) Uani ? ? C25 -.0039(5) .6552(9) .4477(3) .061(4) Uani ? ? C26 .0606(4) .5730(7) .4276(3) .047(3) Uani ? ? C31 .1775(3) .5247(6) .3290(2) .038(3) Uani ? ? C32 .2160(4) .4714(8) .2856(3) .047(3) Uani ? ? C33 .2744(5) .5812(9) .2734(3) .065(5) Uani ? ? C34 .3403(4) .6292(8) .3276(4) .061(4) Uani ? ? C35 .3028(5) .6793(9) .3708(4) .070(5) Uani ? ? C36 .2452(4) .5649(8) .3835(3) .055(4) Uani ? ? H11 .17904 .31718 .43206 .04160 Uiso ? ? H12a .05273 .11771 .38663 .05630 Uiso ? ? H12e .05177 .23399 .43165 .05630 Uiso ? ? H13a .15679 .11590 .49873 .06560 Uiso ? ? H13e .08617 .00520 .47368 .06560 Uiso ? ? H14a .15691 -.09567 .41892 .07430 Uiso ? ? H14e .21549 -.09299 .48085 .07430 Uiso ? ? H15a .28372 .10585 .46196 .06410 Uiso ? ? H15e .28270 -.01106 .41675 .06410 Uiso ? ? H16a .17757 .10643 .35119 .05700 Uiso ? ? H16e .24867 .21676 .37544 .05700 Uiso ? ? H21 -.01668 .44311 .37621 .04520 Uiso ? ? H22a .02000 .69315 .32362 .06190 Uiso ? ? H22e -.04726 .58234 .29216 .06190 Uiso ? ? H23a -.12809 .64521 .34683 .07110 Uiso ? ? H23e -.10545 .78687 .32121 .07110 Uiso ? ? H24a -.00974 .84441 .40407 .07910 Uiso ? ? H24e -.09139 .81112 .41706 .07910 Uiso ? ? H25a -.04314 .58779 .45312 .07490 Uiso ? ? H25e .02366 .70077 .48325 .07490 Uiso ? ? H26a .10308 .63817 .42683 .06190 Uiso ? ? H26e .08295 .49643 .45367 .06190 Uiso ? ? H31 .14719 .61119 .31711 .04880 Uiso ? ? H32a .24574 .38427 .29880 .06130 Uiso ? ? H32e .17329 .45215 .25111 .06130 Uiso ? ? H33a .24389 .66351 .25612 .08310 Uiso ? ? H33e .30094 .53853 .24891 .08310 Uiso ? ? H34a .37665 .55028 .34159 .07540 Uiso ? ? H34e .37068 .70724 .31797 .07540 Uiso ? ? H35a .27345 .76624 .35892 .08500 Uiso ? ? H35e .34680 .69720 .40559 .08500 Uiso ? ? H36a .27575 .48174 .39880 .07070 Uiso ? ? H36e .22016 .60506 .40934 .07070 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag .0411(4) .0375(4) .0358(4) .00000 .0089(3) .00000 Cl .0772(16) .0182(10) .0741(17) .00000 .0354(14) .00000 As .0310(3) .0323(3) .0313(3) .0032(3) .0062(2) -.0004(3) C11 .036(3) .034(3) .030(3) .004(3) .005(2) -.001(3) C12 .047(4) .045(4) .043(4) .002(3) .015(3) .005(3) C13 .067(5) .041(4) .049(4) -.005(3) .014(4) .005(3) C14 .092(6) .032(4) .055(5) .004(4) .009(4) .008(3) C15 .054(4) .041(4) .055(4) .012(3) .004(3) .003(3) C16 .042(3) .043(4) .049(4) .008(3) .012(3) -.004(3) C21 .037(3) .033(3) .036(3) .006(3) .011(2) .001(3) C22 .043(3) .051(4) .049(4) .014(3) .013(3) -.004(3) C23 .043(4) .055(4) .069(5) .019(3) .014(4) .000(4) C24 .053(4) .059(5) .071(5) .020(4) .017(4) -.009(4) C25 .069(5) .069(5) .047(4) .016(4) .022(4) -.008(4) C26 .048(4) .053(4) .042(4) .010(3) .016(3) -.002(3) C31 .036(3) .036(3) .043(3) .005(3) .016(3) -.001(3) C32 .046(4) .055(4) .044(4) -.003(3) .018(3) -.002(3) C33 .061(5) .074(6) .065(5) .002(4) .027(4) .019(4) C34 .053(4) .051(4) .083(6) -.003(4) .025(4) .014(4) C35 .054(4) .065(5) .090(6) -.015(4) .020(4) -.028(5) C36 .042(4) .072(5) .055(4) -.013(3) .020(3) -.024(4) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 3466 #ActaC _refine_ls_number_parameters 182 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .077 #ActaC _refine_ls_R_factor_obs .05 #ActaC _refine_ls_wR_factor_all .066 #ActaC _refine_ls_wR_factor_obs .062 #ActaC _refine_ls_goodness_of_fit_all 1.817 #ActaC _refine_ls_goodness_of_fit_obs 2.145 #ActaC _refine_ls_shift/esd_max .027 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.816 #ActaC _refine_diff_density_max 1.606 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag Cl 2.481(2) . . ? Ag As 2.5628(7) . . ? Ag As 2.5628(7) . 2 ? As C11 1.971(5) . . ? As C21 1.975(6) . . ? As C31 1.984(6) . . ? C11 C12 1.521(10) . . ? C11 C16 1.525(9) . . ? C11 H11 .958(5) . . ? C12 C13 1.530(9) . . ? C12 H12a .941(6) . . ? C12 H12e .951(7) . . ? C13 C14 1.509(12) . . ? C13 H13a .939(7) . . ? C13 H13e .952(8) . . ? C14 C15 1.514(12) . . ? C14 H14a .950(7) . . ? C14 H14e .965(7) . . ? C15 C16 1.510(9) . . ? C15 H15a .948(6) . . ? C15 H15e .946(8) . . ? C16 H16a .945(6) . . ? C16 H16e .947(7) . . ? C21 C22 1.516(8) . . ? C21 C26 1.499(8) . . ? C21 H21 .949(6) . . ? C22 C23 1.518(11) . . ? C22 H22a .942(7) . . ? C22 H22e .955(6) . . ? C23 C24 1.502(10) . . ? C23 H23a .940(7) . . ? C23 H23e .955(7) . . ? C24 C25 1.526(10) . . ? C24 H24a .943(8) . . ? C24 H24e .952(8) . . ? C25 C26 1.538(11) . . ? C25 H25a .952(8) . . ? C25 H25e .958(7) . . ? C26 H26a .944(7) . . ? C26 H26e .953(6) . . ? C31 C32 1.507(10) . . ? C31 C36 1.525(8) . . ? C31 H31 .945(6) . . ? C32 C33 1.513(11) . . ? C32 H32a .951(7) . . ? C32 H32e .952(6) . . ? C33 C34 1.526(10) . . ? C33 H33a .943(8) . . ? C33 H33e .947(9) . . ? C34 C35 1.482(13) . . ? C34 H34a .948(7) . . ? C34 H34e .958(8) . . ? C35 C36 1.536(11) . . ? C35 H35a .941(8) . . ? C35 H35e .966(7) . . ? C36 H36a .937(7) . . ? C36 H36e .949(8) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag C11 3.807(5) . . ? Ag C11 3.807(5) . 2 ? Ag C12 4.054(6) . . ? Ag C12 4.054(6) . 2 ? Ag C16 4.127(6) . . ? Ag C16 4.127(6) . 2 ? Ag C21 3.720(6) . 2 ? Ag C21 3.720(6) . . ? Ag C22 4.009(7) . . ? Ag C22 4.009(7) . 2 ? Ag C31 3.936(5) . 2 ? Ag C31 3.936(5) . . ? Ag C32 4.034(7) . . ? Ag C32 4.034(7) . 2 ? Ag C34 3.958(9) . 6_545 ? Ag C34 3.958(9) . 5_445 ? Ag H12a 3.4640(7) . 2 ? Ag H12a 3.4640(7) . . ? Ag H16a 3.5473(5) . . ? Ag H16a 3.5473(5) . 2 ? Ag H22e 3.3752(11) . 2 ? Ag H22e 3.3752(11) . . ? Ag H32e 3.4592(6) . 2 ? Ag H32e 3.4592(6) . . ? Ag H34e 3.1905(4) . 6_545 ? Ag H34e 3.1905(4) . 5_445 ? Cl As 4.344(2) . . ? Cl As 4.344(2) . 2 ? Cl C22 3.883(7) . 1_545 ? Cl C22 3.883(7) . 2_545 ? Cl C23 4.060(8) . 2_545 ? Cl C23 4.060(8) . 1_545 ? Cl C33 4.152(8) . 6_545 ? Cl C33 4.152(8) . 5_445 ? Cl C34 4.013(9) . 5_445 ? Cl C34 4.013(9) . 6_545 ? Cl H12a 3.4519(10) . . ? Cl H12a 3.4519(10) . 2 ? Cl H16a 3.4618(8) . 2 ? Cl H16a 3.4618(8) . . ? Cl H22a 3.2070(19) . 1_545 ? Cl H22a 3.2070(19) . 2_545 ? Cl H23e 3.4110(12) . 1_545 ? Cl H23e 3.4110(12) . 2_545 ? Cl H33e 3.4149(7) . 6_545 ? Cl H33e 3.4149(7) . 5_445 ? Cl H34a 3.5912(6) . 6_545 ? Cl H34a 3.5912(6) . 5_445 ? As As 4.4875(10) . 2 ? As C12 2.877(7) . . ? As C13 4.283(7) . . ? As C15 4.275(7) . . ? As C16 2.884(6) . . ? As C22 2.869(7) . . ? As C23 4.261(7) . . ? As C26 2.984(7) . . ? As C32 2.899(7) . . ? As C33 4.291(9) . . ? As C36 2.987(7) . . ? As H11 2.4502(7) . . ? As H12a 2.9431(9) . . ? As H12e 2.9913(8) . . ? As H16a 2.9508(10) . . ? As H16e 2.9968(7) . . ? As H21 2.3819(7) . . ? As H22a 3.0332(10) . . ? As H22e 2.8937(7) . . ? As H22e 3.5469(9) . 2 ? As H26a 3.1584(9) . . ? As H26e 3.0984(8) . . ? As H31 2.3751(8) . . ? As H32a 3.0594(8) . . ? As H32e 2.9507(8) . . ? As H36a 3.1491(7) . . ? As H36e 3.0860(7) . . ? C11 C13 2.520(10) . . ? C11 C14 2.937(9) . . ? C11 C15 2.517(9) . . ? C11 C21 3.091(8) . . ? C11 C26 3.414(9) . . ? C11 C31 3.155(9) . . ? C11 C32 3.920(10) . . ? C11 C36 3.359(10) . . ? C11 H12a 2.025(6) . . ? C11 H12e 2.029(6) . . ? C11 H13a 2.731(6) . . ? C11 H14a 3.294(6) . . ? C11 H15a 2.729(5) . . ? C11 H16a 2.028(6) . . ? C11 H16e 2.032(6) . . ? C11 H21 3.171(6) . . ? C11 H26e 2.942(6) . . ? C11 H36a 2.998(6) . . ? C12 C14 2.498(9) . . ? C12 C15 2.925(10) . . ? C12 C16 2.493(10) . . ? C12 C21 3.419(8) . . ? C12 C26 3.757(9) . . ? C12 H11 2.044(6) . . ? C12 H13a 2.046(6) . . ? C12 H13e 2.037(7) . . ? C12 H14a 2.725(7) . . ? C12 H15a 3.262(6) . . ? C12 H16a 2.685(8) . . ? C12 H21 3.057(6) . . ? C12 H26e 3.141(7) . . ? C13 C15 2.502(12) . . ? C13 C16 2.923(11) . . ? C13 C24 3.960(10) . 1_545 ? C13 C36 3.873(9) . 7_556 ? C13 H11 2.719(7) . . ? C13 H12a 2.052(6) . . ? C13 H12e 2.045(7) . . ? C13 H14a 2.033(8) . . ? C13 H14e 2.026(7) . . ? C13 H15a 2.716(8) . . ? C13 H16a 3.243(8) . . ? C13 H24a 3.112(7) . 1_545 ? C13 H36a 3.270(7) . 7_556 ? C14 C16 2.493(10) . . ? C14 C36 3.973(10) . 7_556 ? C14 H11 3.254(7) . . ? C14 H12a 2.711(7) . . ? C14 H13a 2.024(8) . . ? C14 H13e 2.029(9) . . ? C14 H15a 2.032(8) . . ? C14 H15e 2.031(9) . . ? C14 H16a 2.703(8) . . ? C15 C35 3.961(11) . 1_545 ? C15 H11 2.718(7) . . ? C15 H12a 3.245(7) . . ? C15 H13a 2.717(8) . . ? C15 H14a 2.047(7) . . ? C15 H14e 2.045(8) . . ? C15 H16a 2.030(6) . . ? C15 H16e 2.027(7) . . ? C15 H35a 3.278(7) . 1_545 ? C16 C23 3.938(11) . 5_545 ? C16 C31 3.610(9) . . ? C16 C32 3.802(10) . . ? C16 C36 3.794(10) . . ? C16 H11 2.043(7) . . ? C16 H12a 2.691(7) . . ? C16 H13a 3.255(7) . . ? C16 H14a 2.734(7) . . ? C16 H15a 2.028(6) . . ? C16 H15e 2.022(6) . . ? C16 H23a 3.198(7) . 5_545 ? C16 H32a 3.165(7) . . ? C16 H36a 3.170(6) . . ? C21 C23 2.508(9) . . ? C21 C24 2.931(10) . . ? C21 C25 2.499(10) . . ? C21 C31 3.119(9) . . ? C21 C36 3.745(9) . . ? C21 H11 3.187(5) . . ? C21 H12e 2.935(6) . . ? C21 H22a 2.030(6) . . ? C21 H22e 2.029(5) . . ? C21 H23a 2.732(6) . . ? C21 H24a 3.281(6) . . ? C21 H25a 2.727(7) . . ? C21 H26a 2.025(5) . . ? C21 H26e 2.025(5) . . ? C21 H31 2.975(7) . . ? C22 C24 2.494(11) . . ? C22 C25 2.915(10) . . ? C22 C26 2.485(9) . . ? C22 C31 3.486(9) . . ? C22 C32 3.906(8) . 2 ? C22 H21 2.072(7) . . ? C22 H23a 2.039(7) . . ? C22 H23e 2.033(7) . . ? C22 H24a 2.721(7) . . ? C22 H25a 3.275(7) . . ? C22 H26a 2.695(6) . . ? C22 H31 2.946(7) . . ? C22 H32e 3.171(6) . 2 ? C23 C25 2.503(10) . . ? C23 C26 2.934(9) . . ? C23 C33 3.836(9) . 2 ? C23 H16e 3.130(8) . 5_455 ? C23 H21 2.705(7) . . ? C23 H22a 2.040(8) . . ? C23 H22e 2.033(8) . . ? C23 H24a 2.022(7) . . ? C23 H24e 2.017(8) . . ? C23 H25a 2.745(8) . . ? C23 H26a 3.261(6) . . ? C23 H32a 3.199(7) . 5_455 ? C23 H33a 3.122(6) . 2 ? C23 H34a 3.211(7) . 5_455 ? C24 C26 2.532(10) . . ? C24 C34 3.991(10) . 5_455 ? C24 H13e 3.216(7) . 1_565 ? C24 H21 3.187(8) . . ? C24 H22a 2.719(9) . . ? C24 H23a 2.018(7) . . ? C24 H23e 2.013(7) . . ? C24 H25a 2.053(8) . . ? C24 H25e 2.049(7) . . ? C24 H26a 2.745(7) . . ? C24 H34a 3.080(7) . 5_455 ? C25 C25 3.836(11) . 3_566 ? C25 H21 2.602(8) . . ? C25 H22a 3.248(8) . . ? C25 H23a 2.732(6) . . ? C25 H24a 2.038(8) . . ? C25 H24e 2.039(7) . . ? C25 H25a 3.238(7) . 3_566 ? C25 H26a 2.047(9) . . ? C25 H26e 2.051(8) . . ? C26 C31 3.628(10) . . ? C26 C36 3.634(11) . . ? C26 H11 3.080(7) . . ? C26 H12e 3.129(7) . . ? C26 H21 1.936(6) . . ? C26 H22a 2.693(7) . . ? C26 H22e 3.293(6) . . ? C26 H23a 3.283(6) . . ? C26 H24a 2.754(7) . . ? C26 H25a 2.057(8) . . ? C26 H25e 2.056(7) . . ? C26 H36e 2.903(7) . . ? C31 C33 2.512(11) . . ? C31 C34 2.943(10) . . ? C31 C35 2.505(9) . . ? C31 H11 3.186(6) . . ? C31 H16e 3.157(6) . . ? C31 H22a 3.064(6) . . ? C31 H22e 3.179(5) . 2 ? C31 H26a 3.240(7) . . ? C31 H32a 2.030(6) . . ? C31 H32e 2.026(6) . . ? C31 H33a 2.730(7) . . ? C31 H35a 2.723(6) . . ? C31 H36a 2.039(5) . . ? C31 H36e 2.038(6) . . ? C32 C33 3.902(11) . 6_545 ? C32 C34 2.511(9) . . ? C32 C35 2.896(10) . . ? C32 C36 2.479(10) . . ? C32 H16e 3.164(7) . . ? C32 H22e 3.094(6) . 2 ? C32 H31 2.052(7) . . ? C32 H33a 3.164(7) . 6_545 ? C32 H33a 2.026(7) . . ? C32 H33e 2.028(7) . . ? C32 H34a 2.752(6) . . ? C32 H35a 3.246(7) . . ? C32 H36a 2.677(6) . . ? C32 H36e 3.290(7) . . ? C33 C35 2.485(12) . . ? C33 C36 2.929(12) . . ? C33 H23a 3.292(7) . 2 ? C33 H31 2.720(9) . . ? C33 H32a 3.276(8) . 6 ? C33 H32a 2.029(8) . . ? C33 H32e 2.022(8) . . ? C33 H34a 2.037(7) . . ? C33 H34e 2.033(7) . . ? C33 H35a 2.727(8) . . ? C33 H36a 3.239(9) . . ? C34 C36 2.507(12) . . ? C34 H31 3.219(8) . . ? C34 H32a 2.734(7) . . ? C34 H33a 2.033(7) . . ? C34 H33e 2.036(8) . . ? C34 H35a 2.010(8) . . ? C34 H35e 2.005(9) . . ? C34 H36a 2.717(9) . . ? C35 H15e 3.129(8) . 1_565 ? C35 H31 2.644(7) . . ? C35 H32a 3.231(8) . . ? C35 H33a 2.713(8) . . ? C35 H33e 3.283(9) . . ? C35 H34a 2.021(9) . . ? C35 H34e 2.015(10) . . ? C35 H36a 2.050(8) . . ? C35 H36e 2.048(9) . . ? C36 H11 2.961(8) . . ? C36 H14e 3.234(7) . 7_556 ? C36 H16e 3.214(8) . . ? C36 H26a 3.013(8) . . ? C36 H31 1.993(6) . . ? C36 H32a 2.682(8) . . ? C36 H32e 3.298(7) . . ? C36 H33a 3.282(8) . . ? C36 H34a 2.746(8) . . ? C36 H35a 2.055(8) . . ? C36 H35e 2.046(7) . . ? H11 H12e 2.2942(4) . . ? H11 H13a 2.5896(5) . . ? H11 H15a 2.5867(5) . . ? H11 H16e 2.2950(3) . . ? H11 H26e 2.4960(4) . . ? H11 H36a 2.5552(4) . . ? H12a H12e 1.5514(3) . . ? H12a H13e 2.3028(4) . . ? H12a H16a 2.5409(4) . . ? H12e H13a 2.3027(3) . . ? H12e H13e 2.3434(6) . . ? H12e H21 2.4423(5) . . ? H12e H26e 2.4983(8) . . ? H13a H13e 1.5512(3) . . ? H13a H14e 2.2738(5) . . ? H13a H15a 2.5941(4) . . ? H13e H14a 2.2747(3) . . ? H13e H14e 2.3342(4) . . ? H13e H24a 2.4682(4) . 1_545 ? H14a H14e 1.5513(3) . . ? H14a H15e 2.2941(4) . . ? H14e H15a 2.2931(5) . . ? H14e H15e 2.3531(3) . . ? H15a H15e 1.5513(3) . . ? H15a H16e 2.2839(4) . . ? H15e H16a 2.2832(3) . . ? H15e H16e 2.3281(6) . . ? H15e H35a 2.4801(6) . 1_545 ? H16a H16e 1.5513(3) . . ? H16e H23a 2.5020(4) . 5_545 ? H16e H32a 2.4376(4) . . ? H16e H36a 2.5174(8) . . ? H21 H22e 2.3651(4) . . ? H21 H23a 2.5946(5) . . ? H21 H25a 2.4810(4) . . ? H21 H26e 2.1885(3) . . ? H22a H22e 1.5513(3) . . ? H22a H23e 2.2860(4) . . ? H22a H26a 2.5634(4) . . ? H22a H31 2.3445(4) . . ? H22e H23a 2.2861(3) . . ? H22e H23e 2.3433(5) . . ? H22e H32e 2.4002(4) . 2 ? H23a H23e 1.5513(4) . . ? H23a H24e 2.2556(4) . . ? H23e H24a 2.2550(3) . . ? H23e H24e 2.3268(5) . . ? H23e H32a 2.5791(4) . 5_455 ? H23e H34a 2.5156(8) . 5_455 ? H24a H24e 1.5512(2) . . ? H24a H25e 2.2896(4) . . ? H24e H25a 2.2911(6) . . ? H24e H25e 2.3599(3) . . ? H25a H25e 1.5513(3) . . ? H25a H26e 2.3007(4) . . ? H25e H26a 2.3008(3) . . ? H25e H26e 2.3574(5) . . ? H26a H26e 1.5513(4) . . ? H26a H36e 2.1879(3) . . ? H31 H32e 2.3404(4) . . ? H31 H35a 2.5196(4) . . ? H31 H36e 2.2410(4) . . ? H32a H32e 1.5513(2) . . ? H32a H33a 2.4843(6) . 6_545 ? H32a H33e 2.2705(4) . . ? H32a H36a 2.5379(5) . . ? H32e H33a 2.2704(6) . . ? H32e H33e 2.3297(4) . . ? H33a H33e 1.5514(3) . . ? H33a H34e 2.2625(3) . . ? H33e H34a 2.2638(4) . . ? H33e H34e 2.3449(4) . . ? H34a H34e 1.5513(4) . . ? H34a H35e 2.2611(4) . . ? H34e H35a 2.2603(3) . . ? H34e H35e 2.3349(4) . . ? H35a H35e 1.5515(2) . . ? H35a H36e 2.3012(4) . . ? H35e H36a 2.3023(6) . . ? H35e H36e 2.3445(4) . . ? H36a H36e 1.5513(3) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC Cl Ag As 118.90(2) . . . ? Cl Ag As 118.90(2) . . 2 ? As Ag As 122.21(4) . . 2 ? Ag As C11 113.57(16) . . . ? Ag As C21 109.44(14) . . . ? Ag As C31 119.38(17) . . . ? C11 As C21 103.1(2) . . . ? C11 As C31 105.8(2) . . . ? C21 As C31 103.9(3) . . . ? As C11 C12 110.3(4) . . . ? As C11 C16 110.5(4) . . . ? As C11 H11 108.5(4) . . . ? C12 C11 C16 109.9(5) . . . ? C12 C11 H11 109.0(6) . . . ? C16 C11 H11 108.6(5) . . . ? C11 C12 C13 111.4(5) . . . ? C11 C12 H12a 108.4(6) . . . ? C11 C12 H12e 108.1(6) . . . ? C13 C12 H12a 110.0(6) . . . ? C13 C12 H12e 108.7(6) . . . ? H12a C12 H12e 110.2(6) . . . ? C12 C13 C14 110.6(6) . . . ? C12 C13 H13a 109.6(6) . . . ? C12 C13 H13e 108.1(6) . . . ? C14 C13 H13a 109.3(6) . . . ? C14 C13 H13e 109.0(6) . . . ? H13a C13 H13e 110.2(8) . . . ? C13 C14 C15 111.7(6) . . . ? C13 C14 H14a 109.5(7) . . . ? C13 C14 H14e 107.9(7) . . . ? C15 C14 H14a 110.2(7) . . . ? C15 C14 H14e 109.1(7) . . . ? H14a C14 H14e 108.2(6) . . . ? C14 C15 C16 111.1(5) . . . ? C14 C15 H15a 109.0(7) . . . ? C14 C15 H15e 109.0(6) . . . ? C16 C15 H15a 109.1(6) . . . ? C16 C15 H15e 108.6(7) . . . ? H15a C15 H15e 110.0(6) . . . ? C11 C16 C15 112.0(6) . . . ? C11 C16 H16a 108.0(5) . . . ? C11 C16 H16e 108.3(6) . . . ? C15 C16 H16a 109.4(6) . . . ? C15 C16 H16e 109.0(5) . . . ? H16a C16 H16e 110.1(7) . . . ? As C21 C22 109.8(5) . . . ? As C21 C26 117.7(4) . . . ? As C21 H21 103.4(4) . . . ? C22 C21 C26 111.0(5) . . . ? C22 C21 H21 112.3(5) . . . ? C26 C21 H21 102.1(6) . . . ? C21 C22 C23 111.5(6) . . . ? C21 C22 H22a 109.1(5) . . . ? C21 C22 H22e 108.3(6) . . . ? C23 C22 H22a 109.8(6) . . . ? C23 C22 H22e 108.4(5) . . . ? H22a C22 H22e 109.7(7) . . . ? C22 C23 C24 111.4(5) . . . ? C22 C23 H23a 109.9(6) . . . ? C22 C23 H23e 108.4(7) . . . ? C24 C23 H23a 109.3(8) . . . ? C24 C23 H23e 107.9(6) . . . ? H23a C23 H23e 109.9(6) . . . ? C23 C24 C25 111.5(6) . . . ? C23 C24 H24a 109.5(8) . . . ? C23 C24 H24e 108.5(6) . . . ? C25 C24 H24a 108.9(6) . . . ? C25 C24 H24e 108.5(8) . . . ? H24a C24 H24e 109.9(8) . . . ? C24 C25 C26 111.5(7) . . . ? C24 C25 H25a 109.8(6) . . . ? C24 C25 H25e 109.1(7) . . . ? C26 C25 H25a 109.1(7) . . . ? C26 C25 H25e 108.7(6) . . . ? H25a C25 H25e 108.7(8) . . . ? C21 C26 C25 110.7(5) . . . ? C21 C26 H26a 109.8(7) . . . ? C21 C26 H26e 109.3(6) . . . ? C25 C26 H26a 108.8(6) . . . ? C25 C26 H26e 108.5(7) . . . ? H26a C26 H26e 109.7(6) . . . ? As C31 C32 111.6(4) . . . ? As C31 C36 116.0(5) . . . ? As C31 H31 102.5(4) . . . ? C32 C31 C36 109.7(5) . . . ? C32 C31 H31 111.6(6) . . . ? C36 C31 H31 105.1(5) . . . ? C31 C32 C33 112.6(6) . . . ? C31 C32 H32a 109.3(6) . . . ? C31 C32 H32e 108.8(6) . . . ? C33 C32 H32a 108.7(6) . . . ? C33 C32 H32e 108.1(6) . . . ? H32a C32 H32e 109.2(7) . . . ? C32 C33 C34 111.4(7) . . . ? C32 C33 H33a 109.0(7) . . . ? C32 C33 H33e 108.9(7) . . . ? C34 C33 H33a 108.5(7) . . . ? C34 C33 H33e 108.6(7) . . . ? H33a C33 H33e 110.4(8) . . . ? C33 C34 C35 111.4(6) . . . ? C33 C34 H34a 108.6(7) . . . ? C33 C34 H34e 107.7(7) . . . ? C35 C34 H34a 110.6(8) . . . ? C35 C34 H34e 109.5(7) . . . ? H34a C34 H34e 109.0(7) . . . ? C34 C35 C36 112.3(6) . . . ? C34 C35 H35a 110.1(8) . . . ? C34 C35 H35e 108.2(7) . . . ? C36 C35 H35a 109.7(7) . . . ? C36 C35 H35e 107.5(8) . . . ? H35a C35 H35e 108.9(8) . . . ? C31 C36 C35 109.9(6) . . . ? C31 C36 H36a 109.4(6) . . . ? C31 C36 H36e 108.7(6) . . . ? C35 C36 H36a 109.6(6) . . . ? C35 C36 H36e 108.7(7) . . . ? H36a C36 H36e 110.6(7) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 23 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min -34 _reflns_limit_l_max 32 _reflns_number_total 5375 #ActaC _reflns_number_observed 3466 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .712 _reflns_d_resolution_low 11.771 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 4.5484 #=END data_bracy2 _audit_creation_date 97-11-27 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgBr:As(C6H11)3_(1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 16.997(7) #ActaC _cell_length_b 9.239(2) #ActaC _cell_length_c 24.826(8) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 108.20(3) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3704(2) #ActaC _cell_formula_units_Z 8 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M ? #ActaC _symmetry_space_group_name_Hall -C_-2yc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z +x,-y,1/2+z -x,-y,-z -x,+y,1/2-z 1/2+x,1/2+y,+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.5 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1720 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 6876 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI .039 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 20 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 12 #ActaC _diffrn_reflns_limit_l_min -34 #ActaC _diffrn_reflns_limit_l_max 33 #ActaC _diffrn_reflns_theta_min 1.73 #ActaC _diffrn_reflns_theta_max 29.98 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 144 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Br ? 0 4 -.374 2.456 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 4 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 8 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 264 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag .00000 .26059(5) .25000 .0394(3) Uani ? ? Br .00000 -.01607(9) .25000 .0744(6) Uani ? ? As .09153(3) .39177(5) .337924(18) .0331(2) Uani ? ? C11 .1485(3) .2610(5) .40093(18) .034(2) Uani ? ? C12 .0858(4) .1732(6) .4184(2) .047(3) Uani ? ? C13 .1280(4) .0661(6) .4654(2) .053(3) Uani ? ? C14 .1867(4) -.0303(6) .4478(3) .063(3) Uani ? ? C15 .2497(4) .0567(6) .4301(3) .054(3) Uani ? ? C16 .2075(3) .1633(6) .3833(2) .046(3) Uani ? ? C21 .0216(3) .5115(5) .3700(2) .038(2) Uani ? ? C22 -.0203(4) .6301(6) .3285(2) .049(3) Uani ? ? C23 -.0843(4) .7085(7) .3478(3) .059(3) Uani ? ? C24 -.0471(4) .7714(7) .4065(3) .063(4) Uani ? ? C25 -.0023(4) .6570(8) .4491(3) .063(4) Uani ? ? C26 .0612(4) .5764(7) .4288(2) .050(3) Uani ? ? C31 .1776(3) .5273(5) .3297(2) .040(2) Uani ? ? C32 .2151(4) .4751(7) .2856(2) .049(3) Uani ? ? C33 .2733(4) .5854(9) .2742(3) .067(4) Uani ? ? C34 .3389(4) .6319(8) .3273(3) .065(4) Uani ? ? C35 .3029(4) .6818(8) .3717(3) .073(4) Uani ? ? C36 .2450(4) .5684(8) .3835(3) .056(3) Uani ? ? H11 .172(3) .325(5) .431(2) .047(14) Uiso ? ? H12a .055(3) .117(5) .386(2) .042(13) Uiso ? ? H12e .053(3) .222(6) .430(2) .07(2) Uiso ? ? H13a .158(2) .123(4) .5019(17) .031(11) Uiso ? ? H13e .086(3) .011(5) .4745(18) .041(13) Uiso ? ? H14a .161(3) -.090(6) .423(2) .07(2) Uiso ? ? H14e .222(4) -.105(6) .482(2) .09(2) Uiso ? ? H15a .290(3) .117(6) .465(2) .077(18) Uiso ? ? H15e .287(3) -.001(5) .420(2) .048(15) Uiso ? ? H16a .180(3) .110(5) .349(2) .049(14) Uiso ? ? H16e .249(3) .219(5) .3740(18) .036(13) Uiso ? ? H21 -.019(3) .445(6) .372(2) .059(16) Uiso ? ? H22a .022(4) .692(7) .323(3) .10(3) Uiso ? ? H22e -.046(3) .580(5) .288(2) .050(14) Uiso ? ? H23a -.125(4) .639(6) .348(2) .07(2) Uiso ? ? H23e -.111(3) .771(6) .321(2) .070(19) Uiso ? ? H24a -.007(4) .853(6) .408(2) .09(2) Uiso ? ? H24e -.088(3) .806(6) .421(2) .074(19) Uiso ? ? H25a -.042(3) .593(5) .457(2) .062(18) Uiso ? ? H25e .032(3) .710(6) .488(2) .075(18) Uiso ? ? H26a .103(3) .641(6) .434(2) .064(19) Uiso ? ? H26e .087(3) .503(5) .457(2) .046(14) Uiso ? ? H31 .142(2) .617(5) .3136(17) .037(12) Uiso ? ? H32a .244(3) .385(5) .2967(18) .043(14) Uiso ? ? H32e .173(3) .453(4) .2563(17) .026(12) Uiso ? ? H33a .250(4) .656(7) .262(3) .10(3) Uiso ? ? H33e .300(3) .539(6) .247(2) .075(19) Uiso ? ? H34a .372(3) .556(6) .336(2) .07(2) Uiso ? ? H34e .368(3) .710(6) .320(2) .065(17) Uiso ? ? H35a .267(3) .774(6) .357(2) .063(17) Uiso ? ? H35e .341(3) .705(6) .409(2) .067(18) Uiso ? ? H36a .274(3) .484(6) .400(2) .08(2) Uiso ? ? H36e .224(3) .601(5) .414(2) .064(17) Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag .0418(3) .0392(3) .0356(3) .00000 .0098(2) .00000 Br .1027(8) .0375(5) .0911(7) .00000 .0420(6) .00000 As .0325(3) .0344(3) .0304(3) .0034(2) .0070(2) -.0004(2) C11 .041(3) .032(3) .026(2) .004(2) .004(2) -.001(2) C12 .051(3) .045(3) .046(3) .000(3) .018(3) .002(3) C13 .071(4) .045(3) .043(3) -.005(3) .016(3) .006(3) C14 .086(5) .038(3) .052(4) .005(3) .003(3) .001(3) C15 .053(4) .044(3) .061(4) .017(3) .011(3) .002(3) C16 .041(3) .051(3) .047(3) .010(3) .015(3) -.000(3) C21 .036(3) .038(3) .042(3) .006(2) .014(2) .004(2) C22 .052(3) .054(3) .040(3) .022(3) .013(3) .007(3) C23 .047(4) .056(4) .070(4) .021(3) .016(3) .008(3) C24 .056(4) .062(4) .076(4) .015(3) .029(4) -.009(3) C25 .065(4) .077(5) .048(3) .018(4) .021(3) -.011(3) C26 .047(3) .058(4) .040(3) .014(3) .009(3) -.008(3) C31 .036(3) .040(3) .044(3) .006(2) .014(2) -.000(2) C32 .045(3) .061(4) .042(3) -.002(3) .016(3) -.003(3) C33 .060(4) .087(5) .061(4) -.006(4) .030(3) .016(4) C34 .051(4) .057(4) .093(5) -.010(4) .032(4) .007(4) C35 .054(4) .070(5) .093(5) -.019(4) .021(4) -.028(4) C36 .046(3) .068(4) .059(4) -.013(3) .025(3) -.019(3) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 12108(553) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 2642 #ActaC _refine_ls_number_parameters 315 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .062 #ActaC _refine_ls_R_factor_obs .035 #ActaC _refine_ls_wR_factor_all .039 #ActaC _refine_ls_wR_factor_obs .035 #ActaC _refine_ls_goodness_of_fit_all 1.266 #ActaC _refine_ls_goodness_of_fit_obs 1.42 #ActaC _refine_ls_shift/esd_max .068 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.481 #ActaC _refine_diff_density_max .514 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag Br 2.5561(11) . . ? Ag As 2.5559(7) . . ? Ag As 2.5559(7) . 4 ? As C11 1.975(4) . . ? As C21 1.965(5) . . ? As C31 1.985(5) . . ? C11 C12 1.507(8) . . ? C11 C16 1.512(8) . . ? C11 H11 .94(4) . . ? C12 C13 1.526(8) . . ? C12 H12a .97(4) . . ? C12 H12e .84(6) . . ? C13 C14 1.502(10) . . ? C13 H13a 1.03(4) . . ? C13 H13e .96(5) . . ? C14 C15 1.508(10) . . ? C14 H14a .84(5) . . ? C14 H14e 1.12(5) . . ? C15 C16 1.522(8) . . ? C15 H15a 1.08(5) . . ? C15 H15e .91(5) . . ? C16 H16a .97(4) . . ? C16 H16e .96(5) . . ? C21 C22 1.520(7) . . ? C21 C26 1.527(7) . . ? C21 H21 .94(5) . . ? C22 C23 1.505(10) . . ? C22 H22a .96(7) . . ? C22 H22e 1.07(5) . . ? C23 C24 1.512(9) . . ? C23 H23a .95(6) . . ? C23 H23e .89(5) . . ? C24 C25 1.520(9) . . ? C24 H24a 1.01(6) . . ? C24 H24e .92(6) . . ? C25 C26 1.521(10) . . ? C25 H25a .96(6) . . ? C25 H25e 1.08(5) . . ? C26 H26a .91(6) . . ? C26 H26e .97(4) . . ? C31 C32 1.508(9) . . ? C31 C36 1.512(7) . . ? C31 H31 1.03(4) . . ? C32 C33 1.507(11) . . ? C32 H32a .96(5) . . ? C32 H32e .87(4) . . ? C33 C34 1.500(9) . . ? C33 H33a .78(7) . . ? C33 H33e 1.02(7) . . ? C34 C35 1.491(12) . . ? C34 H34a .88(6) . . ? C34 H34e .92(6) . . ? C35 C36 1.526(11) . . ? C35 H35a 1.04(5) . . ? C35 H35e .97(5) . . ? C36 H36a .95(6) . . ? C36 H36e .97(6) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag C11 3.808(4) . 4 ? Ag C11 3.808(4) . . ? Ag C12 4.056(6) . . ? Ag C12 4.056(6) . 4 ? Ag C16 4.112(5) . . ? Ag C16 4.112(5) . 4 ? Ag C21 3.701(5) . . ? Ag C21 3.701(5) . 4 ? Ag C22 3.999(6) . . ? Ag C22 3.999(6) . 4 ? Ag C31 3.920(5) . 4 ? Ag C31 3.920(5) . . ? Ag C32 4.008(6) . . ? Ag C32 4.008(6) . 4 ? Ag C34 3.985(8) . 8_545 ? Ag C34 3.985(8) . 5_445 ? Ag H12a 3.46(5) . . ? Ag H12a 3.46(5) . 4 ? Ag H16a 3.56(4) . . ? Ag H16a 3.56(4) . 4 ? Ag H21 3.57(5) . 4 ? Ag H21 3.57(5) . . ? Ag H22e 3.26(5) . . ? Ag H22e 3.26(5) . 4 ? Ag H32e 3.40(4) . . ? Ag H32e 3.40(4) . 4 ? Ag H34e 3.27(6) . 8_545 ? Ag H34e 3.27(6) . 5_445 ? Br As 4.3888(11) . 4 ? Br As 4.3888(11) . . ? Br C22 3.877(6) . 4_545 ? Br C22 3.877(6) . 1_545 ? Br C23 4.075(8) . 1_545 ? Br C23 4.075(8) . 4_545 ? Br C33 4.187(8) . 5_445 ? Br C33 4.187(8) . 8_545 ? Br C34 4.042(8) . 8_545 ? Br C34 4.042(8) . 5_445 ? Br H12a 3.43(5) . 4 ? Br H12a 3.43(5) . . ? Br H16a 3.47(4) . 4 ? Br H16a 3.47(4) . . ? Br H22a 3.20(6) . 4_545 ? Br H22a 3.20(6) . 1_545 ? Br H23e 3.54(6) . 4_545 ? Br H23e 3.54(6) . 1_545 ? Br H33e 3.41(6) . 8_545 ? Br H33e 3.41(6) . 5_445 ? Br H34a 3.56(7) . 5_445 ? Br H34a 3.56(7) . 8_545 ? As As 4.5005(13) . 4 ? As C12 2.864(6) . . ? As C13 4.269(6) . . ? As C15 4.267(6) . . ? As C16 2.868(5) . . ? As C22 2.870(6) . . ? As C23 4.245(7) . . ? As C26 2.999(6) . . ? As C32 2.898(7) . . ? As C33 4.279(9) . . ? As C36 2.984(6) . . ? As H11 2.37(4) . . ? As H12a 2.95(5) . . ? As H12e 3.01(6) . . ? As H16a 2.98(5) . . ? As H16e 3.00(4) . . ? As H21 2.33(6) . . ? As H22a 2.99(6) . . ? As H22e 2.87(4) . . ? As H22e 3.44(5) . 4 ? As H26a 3.27(5) . . ? As H26e 3.16(5) . . ? As H31 2.40(4) . . ? As H32a 3.07(5) . . ? As H32e 2.85(5) . . ? As H36a 3.12(5) . . ? As H36e 3.11(5) . . ? C11 C13 2.504(8) . . ? C11 C14 2.923(7) . . ? C11 C15 2.503(7) . . ? C11 C21 3.093(7) . . ? C11 C26 3.437(8) . . ? C11 C31 3.159(7) . . ? C11 C32 3.927(8) . . ? C11 C36 3.375(9) . . ? C11 H12a 2.02(4) . . ? C11 H12e 2.01(6) . . ? C11 H13a 2.77(4) . . ? C11 H14a 3.28(5) . . ? C11 H15a 2.77(5) . . ? C11 H16a 2.08(5) . . ? C11 H16e 2.05(5) . . ? C11 H21 3.19(5) . . ? C11 H26e 2.99(5) . . ? C11 H36a 2.97(6) . . ? C12 C14 2.495(8) . . ? C12 C15 2.914(9) . . ? C12 C16 2.484(9) . . ? C12 C21 3.404(8) . . ? C12 C26 3.766(9) . . ? C12 H11 1.98(5) . . ? C12 H13a 2.10(4) . . ? C12 H13e 2.05(5) . . ? C12 H14a 2.73(5) . . ? C12 H16a 2.76(6) . . ? C12 H21 3.08(5) . . ? C12 H26e 3.19(5) . . ? C13 C15 2.486(10) . . ? C13 C16 2.917(9) . . ? C13 C24 3.960(9) . 1_545 ? C13 C36 3.902(8) . 7_556 ? C13 H11 2.72(5) . . ? C13 H12a 2.04(4) . . ? C13 H12e 1.94(5) . . ? C13 H14a 1.97(6) . . ? C13 H14e 2.20(6) . . ? C13 H15a 2.79(6) . . ? C13 H15e 3.28(5) . . ? C13 H16a 3.30(6) . . ? C13 H24a 3.02(6) . 1_545 ? C13 H36a 3.27(5) . 7_556 ? C14 C16 2.498(9) . . ? C14 C36 3.998(9) . 7_556 ? C14 H12a 2.67(4) . . ? C14 H12e 3.19(6) . . ? C14 H13a 2.11(4) . . ? C14 H13e 2.05(5) . . ? C14 H15a 2.15(6) . . ? C14 H15e 2.03(6) . . ? C14 H16a 2.74(5) . . ? C15 C35 3.967(10) . 1_545 ? C15 H11 2.82(5) . . ? C15 H12a 3.20(4) . . ? C15 H13a 2.78(5) . . ? C15 H14a 2.00(6) . . ? C15 H14e 2.13(6) . . ? C15 H16a 2.05(4) . . ? C15 H16e 2.05(4) . . ? C15 H35a 3.25(6) . 1_545 ? C16 C23 3.926(10) . 5_545 ? C16 C31 3.594(7) . . ? C16 C32 3.794(9) . . ? C16 C36 3.796(9) . . ? C16 H11 2.11(5) . . ? C16 H12a 2.65(5) . . ? C16 H12e 3.23(6) . . ? C16 H14a 2.75(6) . . ? C16 H15a 2.12(5) . . ? C16 H15e 2.05(5) . . ? C16 H23a 3.23(7) . 5_545 ? C16 H32a 3.17(5) . . ? C16 H36a 3.15(6) . . ? C21 C23 2.497(8) . . ? C21 C24 2.935(9) . . ? C21 C25 2.515(9) . . ? C21 C31 3.117(8) . . ? C21 C36 3.743(8) . . ? C21 H11 3.06(4) . . ? C21 H12e 3.03(6) . . ? C21 H22a 2.04(6) . . ? C21 H22e 2.10(4) . . ? C21 H23a 2.66(6) . . ? C21 H23e 3.25(5) . . ? C21 H25a 2.80(6) . . ? C21 H26a 2.12(5) . . ? C21 H26e 2.10(4) . . ? C21 H31 2.98(5) . . ? C22 C24 2.492(10) . . ? C22 C25 2.922(9) . . ? C22 C26 2.492(7) . . ? C22 C31 3.487(8) . . ? C22 C32 3.896(7) . 4 ? C22 H21 2.02(5) . . ? C22 H23a 2.00(7) . . ? C22 H23e 1.98(6) . . ? C22 H24a 2.81(6) . . ? C22 H24e 3.29(6) . . ? C22 H26a 2.79(5) . . ? C22 H31 2.90(5) . . ? C22 H32e 3.23(4) . 4 ? C23 C25 2.510(8) . . ? C23 C26 2.923(8) . . ? C23 C32 3.995(8) . 4 ? C23 C33 3.835(9) . 4 ? C23 H16e 3.10(5) . 5_455 ? C23 H21 2.67(5) . . ? C23 H22a 2.09(7) . . ? C23 H22e 2.16(5) . . ? C23 H24a 2.12(6) . . ? C23 H24e 2.03(6) . . ? C23 H25a 2.79(5) . . ? C23 H26a 3.29(5) . . ? C23 H32a 3.23(4) . 5_455 ? C23 H33a 3.28(6) . 4 ? C23 H34a 3.29(6) . 5_455 ? C24 C26 2.511(9) . . ? C24 H13e 3.24(4) . 1_565 ? C24 H21 3.22(5) . . ? C24 H22a 2.79(7) . . ? C24 H23a 2.04(5) . . ? C24 H23e 2.06(5) . . ? C24 H25a 2.06(5) . . ? C24 H25e 2.13(5) . . ? C24 H26a 2.71(5) . . ? C24 H34a 3.21(6) . 5_455 ? C25 C25 3.833(10) . 3_566 ? C25 H21 2.70(5) . . ? C25 H23a 2.72(5) . . ? C25 H24a 2.07(6) . . ? C25 H24e 1.96(5) . . ? C25 H25a 3.20(5) . 3_566 ? C25 H26a 1.96(6) . . ? C25 H26e 2.04(5) . . ? C26 C31 3.636(9) . . ? C26 C36 3.636(10) . . ? C26 H11 2.98(5) . . ? C26 H12e 3.27(6) . . ? C26 H21 2.03(5) . . ? C26 H22a 2.73(6) . . ? C26 H23a 3.23(5) . . ? C26 H24a 2.79(6) . . ? C26 H24e 3.26(6) . . ? C26 H25a 2.09(6) . . ? C26 H25e 2.10(6) . . ? C26 H36e 2.92(6) . . ? C31 C33 2.496(10) . . ? C31 C34 2.924(9) . . ? C31 C35 2.504(8) . . ? C31 H11 3.16(5) . . ? C31 H16e 3.15(4) . . ? C31 H22a 3.01(7) . . ? C31 H22e 3.11(4) . 4 ? C31 H32a 2.06(5) . . ? C31 H32e 1.93(4) . . ? C31 H33a 2.66(8) . . ? C31 H34a 3.27(6) . . ? C31 H35a 2.71(5) . . ? C31 H35e 3.30(5) . . ? C31 H36a 2.03(5) . . ? C31 H36e 2.10(5) . . ? C32 C33 3.922(10) . 8_545 ? C32 C34 2.498(9) . . ? C32 C35 2.907(9) . . ? C32 C36 2.477(9) . . ? C32 H16e 3.15(4) . . ? C32 H22e 3.05(4) . 4 ? C32 H31 2.07(5) . . ? C32 H33a 1.93(7) . . ? C32 H33a 3.29(7) . 8_545 ? C32 H33e 2.05(7) . . ? C32 H34a 2.68(5) . . ? C32 H34e 3.28(5) . . ? C32 H35a 3.25(5) . . ? C32 H36a 2.70(5) . . ? C33 C35 2.480(11) . . ? C33 C36 2.904(11) . . ? C33 H31 2.72(5) . . ? C33 H32a 3.24(5) . 8 ? C33 H32a 2.04(5) . . ? C33 H32e 2.03(4) . . ? C33 H34a 1.91(5) . . ? C33 H34e 2.01(5) . . ? C33 H35a 2.72(6) . . ? C33 H36a 3.25(6) . . ? C34 C36 2.495(11) . . ? C34 H31 3.26(4) . . ? C34 H32a 2.76(5) . . ? C34 H32e 3.27(4) . . ? C34 H33a 1.86(6) . . ? C34 H33e 2.08(6) . . ? C34 H35a 2.07(6) . . ? C34 H35e 2.12(6) . . ? C34 H36a 2.75(7) . . ? C35 H15e 3.21(5) . 1_565 ? C35 H31 2.73(4) . . ? C35 H32a 3.29(4) . . ? C35 H33a 2.60(7) . . ? C35 H34a 2.04(6) . . ? C35 H34e 1.96(6) . . ? C35 H36a 2.07(6) . . ? C35 H36e 2.07(6) . . ? C36 H11 2.98(5) . . ? C36 H14e 3.22(6) . 7_556 ? C36 H16e 3.24(4) . . ? C36 H26a 3.11(6) . . ? C36 H31 2.09(4) . . ? C36 H32a 2.74(5) . . ? C36 H32e 3.19(4) . . ? C36 H33a 3.15(8) . . ? C36 H34a 2.76(7) . . ? C36 H34e 3.26(6) . . ? C36 H35a 2.08(6) . . ? C36 H35e 2.01(5) . . ? H11 H12e 2.23(8) . . ? H11 H15a 2.50(7) . 7_556 ? H11 H16e 2.42(7) . . ? H11 H26e 2.41(7) . . ? H11 H36a 2.57(8) . . ? H12a H12e 1.48(8) . . ? H12a H13e 2.32(6) . . ? H12a H14a 2.59(7) . . ? H12a H16a 2.56(8) . . ? H12e H13a 2.28(6) . . ? H12e H13e 2.23(7) . . ? H12e H21 2.59(7) . . ? H13a H13e 1.58(6) . . ? H13a H14e 2.49(7) . . ? H13a H36a 2.55(7) . 7_556 ? H13e H14a 2.26(8) . . ? H13e H14e 2.50(8) . . ? H13e H24a 2.39(7) . 1_545 ? H14a H14e 1.53(7) . . ? H14a H15e 2.31(8) . . ? H14e H15a 2.46(8) . . ? H14e H15e 2.35(9) . . ? H14e H36e 2.46(8) . 7_556 ? H15a H15e 1.55(8) . . ? H15a H16e 2.35(7) . . ? H15e H16a 2.34(6) . . ? H15e H16e 2.33(6) . . ? H15e H35a 2.57(7) . 1_545 ? H16a H16e 1.53(6) . . ? H16a H33e 2.60(8) . 8_545 ? H16e H23a 2.52(8) . 5_545 ? H16e H32a 2.43(6) . . ? H16e H36a 2.53(7) . . ? H21 H22e 2.35(7) . . ? H21 H23a 2.49(7) . . ? H21 H26e 2.37(6) . . ? H22a H22e 1.58(7) . . ? H22a H23e 2.35(9) . . ? H22a H31 2.23(8) . . ? H22e H23a 2.38(9) . . ? H22e H23e 2.36(8) . . ? H22e H31 2.56(6) . 4 ? H22e H32e 2.41(6) . 4 ? H23a H23e 1.46(8) . . ? H23a H24e 2.30(8) . . ? H23e H24a 2.44(7) . . ? H23e H24e 2.40(8) . . ? H23e H32a 2.58(7) . 5_455 ? H24a H24e 1.56(9) . . ? H24a H25e 2.31(8) . . ? H24e H25a 2.21(7) . . ? H24e H25e 2.36(7) . . ? H25a H25e 1.65(7) . . ? H25a H26e 2.34(7) . . ? H25e H26a 2.18(9) . . ? H25e H26e 2.36(8) . . ? H26a H26e 1.47(7) . . ? H26a H36e 2.29(8) . . ? H31 H32e 2.26(6) . . ? H31 H33a 2.57(10) . . ? H31 H35a 2.52(6) . . ? H31 H36e 2.44(6) . . ? H32a H32e 1.45(5) . . ? H32a H33a 2.58(9) . 8_545 ? H32a H33e 2.28(8) . . ? H32e H33a 2.26(8) . . ? H32e H33e 2.38(8) . . ? H33a H33e 1.50(10) . . ? H33a H34a 2.49(8) . . ? H33a H34e 2.13(8) . . ? H33a H35a 2.53(9) . . ? H33e H34a 2.18(7) . . ? H33e H34e 2.41(7) . . ? H34a H34e 1.47(8) . . ? H34a H35e 2.45(9) . . ? H34e H35a 2.25(8) . . ? H34e H35e 2.39(8) . . ? H35a H35e 1.63(7) . . ? H35a H36e 2.39(8) . . ? H35e H36a 2.32(8) . . ? H35e H36e 2.25(8) . . ? H36a H36e 1.48(8) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC Br Ag As 118.307(18) . . . ? Br Ag As 118.307(17) . . 4 ? As Ag As 123.39(3) . . 4 ? Ag As C11 113.80(13) . . . ? Ag As C21 109.21(13) . . . ? Ag As C31 118.86(14) . . . ? C11 As C21 103.5(2) . . . ? C11 As C31 105.84(19) . . . ? C21 As C31 104.2(2) . . . ? As C11 C12 110.0(3) . . . ? As C11 C16 110.0(3) . . . ? As C11 H11 103(3) . . . ? C12 C11 C16 110.8(4) . . . ? C12 C11 H11 106(3) . . . ? C16 C11 H11 117(3) . . . ? C11 C12 C13 111.3(5) . . . ? C11 C12 H12a 107(3) . . . ? C11 C12 H12e 115(4) . . . ? C13 C12 H12a 107(3) . . . ? C13 C12 H12e 107(4) . . . ? H12a C12 H12e 109(4) . . . ? C12 C13 C14 111.0(5) . . . ? C12 C13 H13a 109(2) . . . ? C12 C13 H13e 109(2) . . . ? C14 C13 H13a 112(2) . . . ? C14 C13 H13e 111(3) . . . ? H13a C13 H13e 105(4) . . . ? C13 C14 C15 111.4(5) . . . ? C13 C14 H14a 111(4) . . . ? C13 C14 H14e 113(3) . . . ? C15 C14 H14a 113(4) . . . ? C15 C14 H14e 107(3) . . . ? H14a C14 H14e 101(4) . . . ? C14 C15 C16 111.1(5) . . . ? C14 C15 H15a 111(3) . . . ? C14 C15 H15e 112(3) . . . ? C16 C15 H15a 108(3) . . . ? C16 C15 H15e 112(3) . . . ? H15a C15 H15e 102(4) . . . ? C11 C16 C15 111.2(5) . . . ? C11 C16 H16a 112(3) . . . ? C11 C16 H16e 111(3) . . . ? C15 C16 H16a 109(3) . . . ? C15 C16 H16e 109(2) . . . ? H16a C16 H16e 105(4) . . . ? As C21 C22 110.3(4) . . . ? As C21 C26 117.8(4) . . . ? As C21 H21 101(3) . . . ? C22 C21 C26 109.8(4) . . . ? C22 C21 H21 108(3) . . . ? C26 C21 H21 109(3) . . . ? C21 C22 C23 111.3(5) . . . ? C21 C22 H22a 109(3) . . . ? C21 C22 H22e 107(2) . . . ? C23 C22 H22a 114(4) . . . ? C23 C22 H22e 113(3) . . . ? H22a C22 H22e 102(5) . . . ? C22 C23 C24 111.4(5) . . . ? C22 C23 H23a 107(4) . . . ? C22 C23 H23e 109(4) . . . ? C24 C23 H23a 110(4) . . . ? C24 C23 H23e 116(4) . . . ? H23a C23 H23e 104(5) . . . ? C23 C24 C25 111.8(6) . . . ? C23 C24 H24a 113(4) . . . ? C23 C24 H24e 111(3) . . . ? C25 C24 H24a 108(3) . . . ? C25 C24 H24e 104(3) . . . ? H24a C24 H24e 108(5) . . . ? C24 C25 C26 111.3(6) . . . ? C24 C25 H25a 110(3) . . . ? C24 C25 H25e 109(3) . . . ? C26 C25 H25a 112(3) . . . ? C26 C25 H25e 106(3) . . . ? H25a C25 H25e 108(5) . . . ? C21 C26 C25 111.2(4) . . . ? C21 C26 H26a 118(4) . . . ? C21 C26 H26e 112(3) . . . ? C25 C26 H26a 104(4) . . . ? C25 C26 H26e 108(3) . . . ? H26a C26 H26e 102(4) . . . ? As C31 C32 111.5(3) . . . ? As C31 C36 116.5(4) . . . ? As C31 H31 101(2) . . . ? C32 C31 C36 110.3(5) . . . ? C32 C31 H31 108(3) . . . ? C36 C31 H31 109(2) . . . ? C31 C32 C33 111.8(5) . . . ? C31 C32 H32a 111(3) . . . ? C31 C32 H32e 105(3) . . . ? C33 C32 H32a 109(3) . . . ? C33 C32 H32e 115(3) . . . ? H32a C32 H32e 104(4) . . . ? C32 C33 C34 112.3(6) . . . ? C32 C33 H33a 111(6) . . . ? C32 C33 H33e 107(3) . . . ? C34 C33 H33a 105(5) . . . ? C34 C33 H33e 110(3) . . . ? H33a C33 H33e 112(7) . . . ? C33 C34 C35 112.0(6) . . . ? C33 C34 H34a 104(3) . . . ? C33 C34 H34e 110(3) . . . ? C35 C34 H34a 116(4) . . . ? C35 C34 H34e 106(4) . . . ? H34a C34 H34e 109(5) . . . ? C34 C35 C36 111.6(6) . . . ? C34 C35 H35a 108(3) . . . ? C34 C35 H35e 117(4) . . . ? C36 C35 H35a 107(3) . . . ? C36 C35 H35e 105(4) . . . ? H35a C35 H35e 108(4) . . . ? C31 C36 C35 111.0(5) . . . ? C31 C36 H36a 109(3) . . . ? C31 C36 H36e 114(3) . . . ? C35 C36 H36a 111(4) . . . ? C35 C36 H36e 110(3) . . . ? H36a C36 H36e 101(5) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 20 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min -34 _reflns_limit_l_max 32 _reflns_number_total 4056 #ActaC _reflns_number_observed 2642 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .711 _reflns_d_resolution_low 11.764 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 3.4071 #=END data_iascy2 _audit_creation_date 97-11-27 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgI:As(C6H11)3_(1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 17.094(2) #ActaC _cell_length_b 9.344(6) #ActaC _cell_length_c 24.990(10) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 108.67(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3782(3) #ActaC _cell_formula_units_Z 8 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M ? #ActaC _symmetry_space_group_name_Hall -C_-2yc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z +x,-y,1/2+z -x,-y,-z -x,+y,1/2-z 1/2+x,1/2+y,+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.552 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1792 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 5813 #ActaC _diffrn_reflns_av_R_equivalents .004 #ActaC _diffrn_reflns_av_sigmaI/netI .034 #ActaC _diffrn_reflns_limit_h_min -24 #ActaC _diffrn_reflns_limit_h_max 0 #ActaC _diffrn_reflns_limit_k_min -13 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -32 #ActaC _diffrn_reflns_limit_l_max 34 #ActaC _diffrn_reflns_theta_min 1.72 #ActaC _diffrn_reflns_theta_max 29.96 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 144 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 I ? 0 4 -.726 1.812 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 4 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 8 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 264 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag .00000 .27250(5) .25000 .0401(2) Uani ? ? I .00000 -.01805(5) .25000 .0649(3) Uani ? ? As .09128(3) .39791(4) .339166(18) .0341(2) Uani ? ? C11 .1481(3) .2676(5) .40098(19) .037(2) Uani ? ? C12 .0860(3) .1785(5) .4185(2) .045(2) Uani ? ? C13 .1278(4) .0697(7) .4638(3) .056(3) Uani ? ? C14 .1865(4) -.0251(5) .4462(3) .064(3) Uani ? ? C15 .2491(4) .0629(6) .4287(3) .056(3) Uani ? ? C16 .2069(3) .1712(6) .3829(2) .046(2) Uani ? ? C21 .0220(3) .5146(5) .3721(2) .039(2) Uani ? ? C22 -.0208(3) .6303(6) .3310(2) .052(3) Uani ? ? C23 -.0845(4) .7095(7) .3507(3) .063(3) Uani ? ? C24 -.0467(4) .7693(7) .4087(3) .068(4) Uani ? ? C25 -.0015(4) .6568(8) .4504(3) .072(4) Uani ? ? C26 .0626(3) .5793(7) .4306(2) .053(3) Uani ? ? C31 .1765(3) .5332(4) .3311(2) .042(2) Uani ? ? C32 .2135(4) .4821(6) .2872(2) .055(3) Uani ? ? C33 .2716(4) .5953(8) .2757(3) .077(4) Uani ? ? C34 .3380(4) .6387(7) .3295(3) .067(3) Uani ? ? C35 .3018(5) .6842(8) .3738(4) .082(4) Uani ? ? C36 .2449(4) .5723(7) .3852(3) .058(3) Uani ? ? H11 .179(2) .323(4) .4302(17) .028(10) Uiso ? ? H12a .049(3) .128(5) .387(2) .056(15) Uiso ? ? H12e .050(3) .235(4) .4294(19) .038(13) Uiso ? ? H13a .151(3) .111(5) .491(2) .048(17) Uiso ? ? H13e .084(4) .020(6) .474(2) .075(18) Uiso ? ? H14a .151(3) -.090(5) .411(2) .064(16) Uiso ? ? H14e .215(3) -.101(4) .4751(19) .040(12) Uiso ? ? H15a .286(3) .111(5) .459(2) .060(16) Uiso ? ? H15e .283(3) .003(5) .415(2) .049(14) Uiso ? ? H16a .181(3) .120(5) .356(2) .045(14) Uiso ? ? H16e .248(3) .226(4) .3735(18) .033(11) Uiso ? ? H21 -.020(3) .452(5) .371(2) .048(14) Uiso ? ? H22a .020(3) .693(5) .327(2) .065(17) Uiso ? ? H22e -.053(3) .591(6) .292(2) .071(17) Uiso ? ? H23a -.128(4) .641(6) .351(2) .075(19) Uiso ? ? H23e -.112(6) .793(10) .323(4) .19(4) Uiso ? ? H24a -.011(4) .835(6) .405(3) .08(2) Uiso ? ? H24e -.086(3) .814(5) .420(2) .059(15) Uiso ? ? H25a -.049(4) .578(6) .453(2) .073(18) Uiso ? ? H25e .027(4) .710(6) .481(3) .08(2) Uiso ? ? H26a .105(4) .642(6) .423(2) .08(2) Uiso ? ? H26e .089(3) .512(5) .455(2) .045(13) Uiso ? ? H31 .147(3) .624(4) .3139(18) .041(12) Uiso ? ? H32a .242(2) .399(4) .3044(17) .027(11) Uiso ? ? H32e .168(3) .459(4) .2541(19) .032(12) Uiso ? ? H33a .245(4) .677(6) .262(3) .08(2) Uiso ? ? H33e .298(3) .533(6) .243(2) .078(18) Uiso ? ? H34a .376(4) .562(7) .346(3) .11(3) Uiso ? ? H34e .373(3) .719(5) .324(2) .053(14) Uiso ? ? H35a .268(3) .785(6) .357(2) .076(18) Uiso ? ? H35e .337(3) .719(6) .402(2) .060(17) Uiso ? ? H36a .275(3) .492(4) .3989(18) .033(12) Uiso ? ? H36e .219(3) .602(6) .414(2) .073(17) Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag .0433(3) .0420(2) .0333(3) .00000 .0099(2) .00000 I .0918(4) .0403(2) .0662(4) .00000 .0304(3) .00000 As .0345(2) .0366(2) .0298(2) .00395(18) .00834(18) -.00019(18) C11 .039(2) .041(2) .028(2) .003(2) .005(2) -.0013(18) C12 .047(3) .048(3) .040(3) .004(2) .013(2) .004(2) C13 .070(4) .055(3) .045(3) -.004(3) .018(3) .005(3) C14 .079(4) .042(3) .062(4) .007(3) .011(3) .005(3) C15 .055(3) .048(3) .057(4) .016(3) .008(3) -.001(3) C16 .044(3) .049(3) .046(3) .009(2) .015(3) -.001(2) C21 .037(2) .042(2) .039(3) .006(2) .013(2) .001(2) C22 .049(3) .059(3) .048(3) .018(3) .014(3) .008(3) C23 .052(3) .062(3) .074(4) .016(3) .021(3) .003(3) C24 .061(4) .069(4) .077(5) .022(3) .026(4) -.012(3) C25 .070(4) .092(5) .055(4) .021(4) .022(3) -.019(4) C26 .050(3) .066(3) .040(3) .018(3) .009(2) -.003(3) C31 .043(3) .038(2) .051(3) -.002(2) .023(2) -.003(2) C32 .050(3) .068(3) .048(3) .005(3) .019(3) .001(3) C33 .066(4) .089(5) .088(5) .001(4) .039(4) .017(4) C34 .051(3) .068(4) .091(5) -.011(3) .033(4) .002(3) C35 .063(4) .083(5) .104(6) -.028(4) .033(4) -.035(4) C36 .047(3) .075(4) .056(3) -.013(3) .022(3) -.023(3) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 1772(241) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 3543 #ActaC _refine_ls_number_parameters 315 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .065 #ActaC _refine_ls_R_factor_obs .039 #ActaC _refine_ls_wR_factor_all .044 #ActaC _refine_ls_wR_factor_obs .04 #ActaC _refine_ls_goodness_of_fit_all 1.469 #ActaC _refine_ls_goodness_of_fit_obs 1.699 #ActaC _refine_ls_shift/esd_max .066 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.871 #ActaC _refine_diff_density_max .633 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag I 2.7148(19) . . ? Ag As 2.5587(8) . . ? Ag As 2.5587(8) . 4 ? As C11 1.963(4) . . ? As C21 1.973(5) . . ? As C31 1.987(5) . . ? C11 C12 1.521(8) . . ? C11 C16 1.522(8) . . ? C11 H11 .91(4) . . ? C12 C13 1.520(8) . . ? C12 H12a .95(5) . . ? C12 H12e .92(5) . . ? C13 C14 1.506(10) . . ? C13 H13a .76(5) . . ? C13 H13e .99(7) . . ? C14 C15 1.519(10) . . ? C14 H14a 1.07(5) . . ? C14 H14e 1.02(4) . . ? C15 C16 1.525(8) . . ? C15 H15a .93(5) . . ? C15 H15e .95(5) . . ? C16 H16a .83(4) . . ? C16 H16e .97(5) . . ? C21 C22 1.509(7) . . ? C21 C26 1.527(7) . . ? C21 H21 .92(5) . . ? C22 C23 1.522(10) . . ? C22 H22a .95(6) . . ? C22 H22e 1.03(5) . . ? C23 C24 1.494(9) . . ? C23 H23a .98(6) . . ? C23 H23e 1.05(9) . . ? C24 C25 1.507(9) . . ? C24 H24a .89(7) . . ? C24 H24e .91(6) . . ? C25 C26 1.522(10) . . ? C25 H25a 1.11(6) . . ? C25 H25e .91(6) . . ? C26 H26a .99(6) . . ? C26 H26e .90(4) . . ? C31 C32 1.510(9) . . ? C31 C36 1.522(7) . . ? C31 H31 1.02(4) . . ? C32 C33 1.539(10) . . ? C32 H32a .94(4) . . ? C32 H32e .96(4) . . ? C33 C34 1.511(9) . . ? C33 H33a .90(6) . . ? C33 H33e 1.20(7) . . ? C34 C35 1.493(13) . . ? C34 H34a .97(7) . . ? C34 H34e .99(5) . . ? C35 C36 1.514(11) . . ? C35 H35a 1.12(5) . . ? C35 H35e .84(5) . . ? C36 H36a .91(4) . . ? C36 H36e 1.00(7) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag C11 3.812(4) . 4 ? Ag C11 3.812(4) . . ? Ag C21 3.719(5) . 4 ? Ag C21 3.719(5) . . ? Ag C22 3.984(6) . 4 ? Ag C22 3.984(6) . . ? Ag C31 3.902(4) . 4 ? Ag C31 3.902(4) . . ? Ag C32 3.981(6) . . ? Ag C32 3.981(6) . 4 ? Ag H12a 3.53(5) . 4 ? Ag H12a 3.53(5) . . ? Ag H16a 3.66(4) . 4 ? Ag H16a 3.66(4) . . ? Ag H21 3.57(5) . 4 ? Ag H21 3.57(5) . . ? Ag H22e 3.37(6) . . ? Ag H22e 3.37(6) . 4 ? Ag H32e 3.33(5) . . ? Ag H32e 3.33(5) . 4 ? Ag H34e 3.31(6) . 8_545 ? Ag H34e 3.31(6) . 5_445 ? I As 4.503(2) . 4 ? I As 4.503(2) . . ? I C22 3.935(6) . 1_545 ? I C22 3.935(6) . 4_545 ? I H12a 3.54(5) . 4 ? I H12a 3.54(5) . . ? I H16a 3.61(4) . . ? I H16a 3.61(4) . 4 ? I H22a 3.27(5) . 1_545 ? I H22a 3.27(5) . 4_545 ? I H23e 3.51(11) . 4_545 ? I H23e 3.51(11) . 1_545 ? I H33e 3.43(6) . 8_545 ? I H33e 3.43(6) . 5_445 ? I H34a 3.74(8) . 8_545 ? I H34a 3.74(8) . 5_445 ? As C12 2.874(6) . . ? As C16 2.865(5) . . ? As C22 2.860(6) . . ? As C26 3.008(6) . . ? As C32 2.901(7) . . ? As C36 2.990(6) . . ? As H11 2.40(4) . . ? As H12a 2.98(5) . . ? As H12e 2.99(5) . . ? As H16a 2.98(4) . . ? As H16e 3.01(4) . . ? As H21 2.34(6) . . ? As H22a 2.99(5) . . ? As H22e 2.98(5) . . ? As H26a 3.06(6) . . ? As H26e 3.11(5) . . ? As H31 2.48(4) . . ? As H32a 2.97(5) . . ? As H32e 2.89(5) . . ? As H36a 3.14(4) . . ? As H36e 3.05(5) . . ? C11 C13 2.521(8) . . ? C11 C14 2.951(7) . . ? C11 C15 2.520(7) . . ? C11 H12a 2.08(5) . . ? C11 H12e 2.05(5) . . ? C11 H13a 2.66(5) . . ? C11 H15a 2.76(5) . . ? C11 H16a 1.97(5) . . ? C11 H16e 2.08(5) . . ? C12 C14 2.507(8) . . ? C12 C15 2.924(8) . . ? C12 C16 2.500(9) . . ? C12 H11 2.03(4) . . ? C12 H13a 1.89(5) . . ? C12 H13e 2.04(6) . . ? C12 H14a 2.77(5) . . ? C12 H16a 2.65(6) . . ? C13 C15 2.497(11) . . ? C13 C16 2.927(10) . . ? C13 H11 2.74(4) . . ? C13 H12a 2.03(5) . . ? C13 H12e 2.04(4) . . ? C13 H14a 2.10(6) . . ? C13 H14e 2.14(4) . . ? C13 H15a 2.76(6) . . ? C14 C16 2.517(9) . . ? C14 H12a 2.75(5) . . ? C14 H13a 1.91(6) . . ? C14 H13e 2.13(7) . . ? C14 H15a 2.06(5) . . ? C14 H15e 2.05(6) . . ? C14 H16a 2.60(5) . . ? C15 H11 2.71(4) . . ? C15 H13a 2.66(6) . . ? C15 H14a 2.14(5) . . ? C15 H14e 2.12(5) . . ? C15 H16a 1.89(4) . . ? C15 H16e 2.06(4) . . ? C16 H11 1.99(4) . . ? C16 H12a 2.77(6) . . ? C16 H14a 2.79(5) . . ? C16 H15a 2.03(5) . . ? C16 H15e 2.03(4) . . ? C21 C23 2.509(8) . . ? C21 C24 2.928(9) . . ? C21 C25 2.502(9) . . ? C21 H22a 2.01(5) . . ? C21 H22e 2.13(5) . . ? C21 H23a 2.71(6) . . ? C21 H25a 2.73(7) . . ? C21 H26a 1.98(5) . . ? C21 H26e 2.03(4) . . ? C22 C24 2.490(10) . . ? C22 C25 2.904(9) . . ? C22 C26 2.485(7) . . ? C22 H21 1.94(5) . . ? C22 H23a 2.04(7) . . ? C22 H23e 2.14(10) . . ? C22 H24a 2.64(6) . . ? C22 H26a 2.60(5) . . ? C23 C25 2.489(9) . . ? C23 C26 2.928(8) . . ? C23 H21 2.62(5) . . ? C23 H22a 2.07(6) . . ? C23 H22e 2.05(6) . . ? C23 H24a 1.93(6) . . ? C23 H24e 1.99(6) . . ? C23 H25a 2.72(6) . . ? C24 C26 2.508(9) . . ? C24 H22a 2.75(6) . . ? C24 H23a 2.04(5) . . ? C24 H23e 2.09(9) . . ? C24 H25a 2.10(6) . . ? C24 H25e 1.92(5) . . ? C24 H26a 2.76(6) . . ? C25 H21 2.70(5) . . ? C25 H23a 2.73(5) . . ? C25 H24a 1.99(6) . . ? C25 H24e 2.03(5) . . ? C25 H26a 2.14(7) . . ? C25 H26e 2.03(5) . . ? C26 H21 2.07(4) . . ? C26 H22a 2.68(5) . . ? C26 H24a 2.68(6) . . ? C26 H25a 2.15(7) . . ? C26 H25e 1.98(7) . . ? C31 C33 2.518(11) . . ? C31 C34 2.943(9) . . ? C31 C35 2.501(8) . . ? C31 H32a 1.94(4) . . ? C31 H32e 2.00(5) . . ? C31 H33a 2.73(7) . . ? C31 H35a 2.78(6) . . ? C31 H36a 2.00(4) . . ? C31 H36e 2.07(6) . . ? C32 C34 2.518(8) . . ? C32 C35 2.905(9) . . ? C32 C36 2.481(9) . . ? C32 H31 2.00(5) . . ? C32 H33a 2.05(6) . . ? C32 H33e 2.13(7) . . ? C32 H34a 2.80(7) . . ? C32 H36a 2.65(4) . . ? C33 C35 2.482(12) . . ? C33 C36 2.922(11) . . ? C33 H31 2.62(5) . . ? C33 H32a 2.09(4) . . ? C33 H32e 2.10(4) . . ? C33 H34a 2.09(6) . . ? C33 H34e 2.11(4) . . ? C33 H35a 2.71(6) . . ? C34 C36 2.503(11) . . ? C34 H32a 2.73(4) . . ? C34 H33a 1.94(5) . . ? C34 H33e 2.26(6) . . ? C34 H35a 2.07(6) . . ? C34 H35e 1.98(6) . . ? C34 H36a 2.69(5) . . ? C35 H31 2.65(4) . . ? C35 H33a 2.64(6) . . ? C35 H34a 1.99(8) . . ? C35 H34e 2.02(6) . . ? C35 H36a 2.00(4) . . ? C35 H36e 2.12(6) . . ? C36 H31 2.08(4) . . ? C36 H32a 2.58(4) . . ? C36 H34a 2.72(8) . . ? C36 H35a 2.19(6) . . ? C36 H35e 2.03(6) . . ? H11 H12e 2.35(6) . . ? H11 H16e 2.30(7) . . ? H11 H26e 2.55(7) . . ? H11 H36a 2.57(6) . . ? H12a H12e 1.44(7) . . ? H12a H13e 2.30(8) . . ? H12e H13a 2.23(6) . . ? H12e H13e 2.29(7) . . ? H12e H21 2.56(6) . . ? H13a H13e 1.38(7) . . ? H13a H14e 2.36(7) . . ? H13e H14a 2.45(9) . . ? H13e H14e 2.50(8) . . ? H14a H14e 1.62(6) . . ? H14a H15e 2.39(8) . . ? H14a H16a 2.54(7) . . ? H14e H15a 2.42(7) . . ? H14e H15e 2.39(8) . . ? H15a H15e 1.49(7) . . ? H15a H16e 2.30(7) . . ? H15e H16a 2.18(6) . . ? H15e H16e 2.32(6) . . ? H15e H35a 2.47(7) . 1_545 ? H16a H16e 1.48(6) . . ? H16e H23a 2.49(8) . 5_545 ? H16e H32a 2.34(6) . . ? H16e H36a 2.57(6) . . ? H21 H22e 2.28(7) . . ? H21 H23a 2.48(7) . . ? H21 H25a 2.54(8) . . ? H21 H26e 2.39(6) . . ? H22a H22e 1.59(7) . . ? H22a H23e 2.43(12) . . ? H22a H24a 2.57(9) . . ? H22a H26a 2.43(7) . . ? H22a H31 2.37(8) . . ? H22e H23a 2.28(10) . . ? H22e H23e 2.39(12) . . ? H22e H32e 2.29(6) . 4 ? H23a H23e 1.64(11) . . ? H23a H24e 2.30(7) . . ? H23a H25a 2.55(8) . . ? H23e H24a 2.26(10) . . ? H23e H24e 2.33(11) . . ? H23e H32a 2.58(11) . 5_455 ? H23e H34a 2.60(12) . 5_455 ? H24a H24e 1.46(9) . . ? H24a H25e 2.14(8) . . ? H24e H25a 2.37(7) . . ? H24e H25e 2.27(7) . . ? H25a H25e 1.76(8) . . ? H25a H26e 2.42(8) . . ? H25e H26a 2.33(10) . . ? H25e H26e 2.32(8) . . ? H26a H26e 1.53(8) . . ? H26a H36e 2.08(9) . . ? H31 H32e 2.26(6) . . ? H31 H33a 2.48(9) . . ? H31 H35a 2.50(7) . . ? H31 H36e 2.42(7) . . ? H32a H32e 1.58(5) . . ? H32a H33e 2.40(8) . . ? H32a H36a 2.41(6) . . ? H32e H33a 2.40(7) . . ? H32e H33e 2.43(8) . . ? H33a H33e 1.77(9) . . ? H33a H34e 2.27(7) . . ? H33a H35a 2.48(9) . . ? H33e H34a 2.49(9) . . ? H34a H34e 1.55(8) . . ? H34a H35e 2.28(10) . . ? H34a H36a 2.58(10) . . ? H34e H35a 2.28(9) . . ? H34e H35e 2.23(9) . . ? H35a H35e 1.49(7) . . ? H35a H36e 2.53(9) . . ? H35e H36a 2.36(7) . . ? H35e H36e 2.39(9) . . ? H36a H36e 1.53(8) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC I Ag As 117.26(2) . . . ? I Ag As 117.26(2) . . 4 ? As Ag As 125.49(4) . . 4 ? Ag As C11 114.30(13) . . . ? Ag As C21 109.64(12) . . . ? Ag As C31 117.74(15) . . . ? C11 As C21 103.1(2) . . . ? C11 As C31 106.27(19) . . . ? C21 As C31 104.4(2) . . . ? As C11 C12 110.6(3) . . . ? As C11 C16 110.0(3) . . . ? As C11 H11 107(2) . . . ? C12 C11 C16 110.5(4) . . . ? C12 C11 H11 111(3) . . . ? C16 C11 H11 107(3) . . . ? C11 C12 C13 112.1(4) . . . ? C11 C12 H12a 112(4) . . . ? C11 C12 H12e 112(3) . . . ? C13 C12 H12a 108(3) . . . ? C13 C12 H12e 111(3) . . . ? H12a C12 H12e 101(4) . . . ? C12 C13 C14 111.9(6) . . . ? C12 C13 H13a 108(4) . . . ? C12 C13 H13e 107(3) . . . ? C14 C13 H13a 111(4) . . . ? C14 C13 H13e 116(3) . . . ? H13a C13 H13e 103(6) . . . ? C13 C14 C15 111.2(5) . . . ? C13 C14 H14a 108(3) . . . ? C13 C14 H14e 114(3) . . . ? C15 C14 H14a 110(3) . . . ? C15 C14 H14e 111(3) . . . ? H14a C14 H14e 101(3) . . . ? C14 C15 C16 111.5(5) . . . ? C14 C15 H15a 112(4) . . . ? C14 C15 H15e 111(3) . . . ? C16 C15 H15a 109(3) . . . ? C16 C15 H15e 109(3) . . . ? H15a C15 H15e 105(5) . . . ? C11 C16 C15 111.6(5) . . . ? C11 C16 H16a 111(4) . . . ? C11 C16 H16e 111(3) . . . ? C15 C16 H16a 103(3) . . . ? C15 C16 H16e 109(2) . . . ? H16a C16 H16e 111(5) . . . ? As C21 C22 109.8(4) . . . ? As C21 C26 117.9(3) . . . ? As C21 H21 102(3) . . . ? C22 C21 C26 109.8(4) . . . ? C22 C21 H21 103(3) . . . ? C26 C21 H21 113(3) . . . ? C21 C22 C23 111.7(5) . . . ? C21 C22 H22a 108(3) . . . ? C21 C22 H22e 113(3) . . . ? C23 C22 H22a 112(4) . . . ? C23 C22 H22e 105(3) . . . ? H22a C22 H22e 108(5) . . . ? C22 C23 C24 111.3(5) . . . ? C22 C23 H23a 108(4) . . . ? C22 C23 H23e 111(6) . . . ? C24 C23 H23a 110(4) . . . ? C24 C23 H23e 109(5) . . . ? H23a C23 H23e 108(6) . . . ? C23 C24 C25 112.1(6) . . . ? C23 C24 H24a 105(4) . . . ? C23 C24 H24e 109(3) . . . ? C25 C24 H24a 109(4) . . . ? C25 C24 H24e 112(3) . . . ? H24a C24 H24e 108(5) . . . ? C24 C25 C26 111.8(6) . . . ? C24 C25 H25a 106(3) . . . ? C24 C25 H25e 102(4) . . . ? C26 C25 H25a 109(3) . . . ? C26 C25 H25e 106(4) . . . ? H25a C25 H25e 121(5) . . . ? C21 C26 C25 110.2(4) . . . ? C21 C26 H26a 101(3) . . . ? C21 C26 H26e 111(3) . . . ? C25 C26 H26a 115(4) . . . ? C25 C26 H26e 111(4) . . . ? H26a C26 H26e 108(4) . . . ? As C31 C32 111.4(3) . . . ? As C31 C36 116.3(4) . . . ? As C31 H31 107(3) . . . ? C32 C31 C36 109.8(5) . . . ? C32 C31 H31 103(3) . . . ? C36 C31 H31 108(2) . . . ? C31 C32 C33 111.3(5) . . . ? C31 C32 H32a 102(3) . . . ? C31 C32 H32e 106(3) . . . ? C33 C32 H32a 112(3) . . . ? C33 C32 H32e 113(3) . . . ? H32a C32 H32e 112(3) . . . ? C32 C33 C34 111.4(6) . . . ? C32 C33 H33a 112(4) . . . ? C32 C33 H33e 102(3) . . . ? C34 C33 H33a 104(4) . . . ? C34 C33 H33e 113(2) . . . ? H33a C33 H33e 115(5) . . . ? C33 C34 C35 111.4(6) . . . ? C33 C34 H34a 113(4) . . . ? C33 C34 H34e 113(3) . . . ? C35 C34 H34a 106(5) . . . ? C35 C34 H34e 107(3) . . . ? H34a C34 H34e 105(5) . . . ? C34 C35 C36 112.7(6) . . . ? C34 C35 H35a 104(3) . . . ? C34 C35 H35e 113(5) . . . ? C36 C35 H35a 112(3) . . . ? C36 C35 H35e 116(4) . . . ? H35a C35 H35e 98(4) . . . ? C31 C36 C35 110.9(5) . . . ? C31 C36 H36a 108(3) . . . ? C31 C36 H36e 109(3) . . . ? C35 C36 H36a 109(3) . . . ? C35 C36 H36e 113(3) . . . ? H36a C36 H36e 106(4) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 24 _reflns_limit_k_min 0 _reflns_limit_k_max 13 _reflns_limit_l_min -34 _reflns_limit_l_max 32 _reflns_number_total 5490 #ActaC _reflns_number_observed 3543 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .712 _reflns_d_resolution_low 11.808 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 2.569 #=END data_agcacy _audit_creation_date 97-11-27 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgClO4:As(C6H11)3_(1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 17.03(1) #ActaC _cell_length_b 9.568(4) #ActaC _cell_length_c 25.185(8) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 109.57(4) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3866(3) #ActaC _cell_formula_units_Z 8 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M c_1_2/c_1 #ActaC _symmetry_space_group_name_Hall -c_2yc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.471 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1776 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 3698 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI .052 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 20 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 12 #ActaC _diffrn_reflns_limit_l_min -30 #ActaC _diffrn_reflns_limit_l_max 31 #ActaC _diffrn_reflns_theta_min 1.72 #ActaC _diffrn_reflns_theta_max 27.9 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 144 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Cl ? 0 4 .132 .159 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 16 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 4 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 8 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 264 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag .00000 .38054(13) .25000 .0548(7) Uani ? ? Cl .00000 -.0108(5) .25000 .070(2) Uani ? ? O1 .0292(14) .1168(16) .2384(12) .126(19) Uani ? ? O2 -.0747(16) .003(4) .2521(14) .25(3) Uani ? ? O3 -.0137(18) -.064(2) .2005(8) .18(2) Uani ? ? O4 .0492(15) -.0859(19) .2932(8) .170(16) Uani ? ? As .11085(6) .44330(11) .34173(4) .0417(5) Uani ? ? C11 .1572(5) .2914(10) .3954(4) .041(5) Uani ? ? C12 .0885(6) .2061(11) .4067(4) .051(6) Uani ? ? C13 .1245(7) .0900(11) .4492(5) .066(7) Uani ? ? C14 .1815(7) -.0045(11) .4292(5) .069(7) Uani ? ? C15 .2490(7) .0791(11) .4164(5) .069(7) Uani ? ? C16 .2109(6) .1955(10) .3733(4) .054(6) Uani ? ? C21 .0742(6) .5875(10) .3845(4) .051(6) Uani ? ? C22 -.0155(7) .6143(14) .3608(6) .093(9) Uani ? ? C23 -.0445(8) .7320(17) .3917(7) .124(12) Uani ? ? C24 -.0151(9) .7093(16) .4537(7) .124(12) Uani ? ? C25 .0746(10) .6872(13) .4769(6) .104(10) Uani ? ? C26 .1045(8) .5731(12) .4470(5) .077(8) Uani ? ? C31 .2110(6) .5280(9) .3310(4) .048(6) Uani ? ? C32 .1879(7) .6424(14) .2893(5) .089(9) Uani ? ? C33 .2611(8) .7056(15) .2759(6) .107(10) Uani ? ? C34 .3313(9) .7436(14) .3281(7) .109(11) Uani ? ? C35 .3550(7) .6276(14) .3697(6) .093(9) Uani ? ? C36 .2802(6) .5650(13) .3843(4) .073(8) Uani ? ? H11 .19020 .33290 .42950 .04930 Uiso ? ? H12a .05347 .16651 .37244 .06400 Uiso ? ? H12e .05658 .26671 .42154 .06400 Uiso ? ? H13a .15512 .12879 .48447 .08470 Uiso ? ? H13e .08000 .03432 .45274 .08470 Uiso ? ? H14a .14973 -.05356 .39662 .08140 Uiso ? ? H14e .20825 -.06957 .45854 .08140 Uiso ? ? H15a .28482 .12016 .44981 .08720 Uiso ? ? H15e .27975 .01858 .40075 .08720 Uiso ? ? H16a .17762 .15451 .33902 .06710 Uiso ? ? H16e .25442 .24832 .36786 .06710 Uiso ? ? H21 .10332 .66849 .37968 .06550 Uiso ? ? H22a -.04501 .53211 .36211 .11580 Uiso ? ? H22e -.02826 .64399 .32260 .11580 Uiso ? ? H23a -.02218 .81856 .38587 .15480 Uiso ? ? H23e -.10271 .73500 .38010 .15480 Uiso ? ? H24a -.04259 .63043 .46152 .16770 Uiso ? ? H24e -.02864 .79001 .47102 .16770 Uiso ? ? H25a .10324 .77112 .47450 .14650 Uiso ? ? H25e .08933 .66146 .51585 .14650 Uiso ? ? H26a .08447 .48624 .45600 .09910 Uiso ? ? H26e .16325 .57295 .46001 .09910 Uiso ? ? H31 .23769 .45759 .31552 .06060 Uiso ? ? H32a .15966 .71185 .30253 .11570 Uiso ? ? H32e .14993 .60445 .25459 .11570 Uiso ? ? H33a .28122 .64241 .25563 .14380 Uiso ? ? H33e .24327 .78979 .25571 .14380 Uiso ? ? H34a .31511 .82176 .34477 .14780 Uiso ? ? H34e .37773 .76562 .31713 .14780 Uiso ? ? H35a .38186 .55742 .35638 .11360 Uiso ? ? H35e .39378 .66622 .40412 .11360 Uiso ? ? H36a .26029 .62710 .40576 .09210 Uiso ? ? H36e .29842 .47966 .40621 .09210 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag .0459(7) .0656(8) .0451(7) .00000 .0050(6) .00000 Cl .077(3) .066(3) .058(3) .00000 .010(2) .00000 O1 .15(3) .038(9) .18(3) -.014(12) .034(18) .038(14) O2 .14(2) .34(4) .30(4) .03(3) .14(3) .07(4) O3 .32(3) .15(2) .104(17) -.03(2) .09(2) -.077(16) O4 .24(3) .075(14) .102(15) .091(15) -.065(16) -.003(11) As .0390(6) .0446(6) .0387(6) .0002(5) .0092(5) .0015(5) C11 .037(6) .044(6) .037(6) .001(5) .007(5) -.000(5) C12 .050(6) .052(7) .055(7) -.007(6) .023(5) -.000(6) C13 .071(8) .052(8) .075(8) -.011(6) .025(7) .015(6) C14 .072(8) .037(6) .094(9) .006(6) .024(7) .019(7) C15 .054(7) .056(8) .099(10) .009(6) .027(7) .007(7) C16 .041(6) .045(7) .074(8) -.002(5) .018(6) -.007(6) C21 .058(7) .043(7) .054(7) .004(5) .022(6) .003(5) C22 .050(8) .121(12) .096(10) .014(8) .010(7) -.021(9) C23 .069(10) .134(14) .168(16) .050(10) .038(10) -.021(12) C24 .122(13) .117(13) .171(16) -.005(11) .101(12) -.054(12) C25 .187(15) .063(9) .098(11) .011(10) .097(11) -.005(8) C26 .111(10) .065(9) .062(8) .017(8) .039(8) -.021(7) C31 .063(7) .031(7) .057(7) -.008(5) .029(6) -.003(5) C32 .078(9) .098(11) .090(10) -.008(8) .026(8) .043(8) C33 .102(11) .110(12) .133(13) -.008(10) .071(10) .051(11) C34 .118(12) .070(10) .168(15) -.023(9) .086(11) .004(10) C35 .068(9) .114(11) .111(11) -.049(8) .047(8) -.050(9) C36 .053(7) .111(11) .058(8) -.029(7) .020(6) -.020(7) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight_atomblock_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type atomblock #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 1898 #ActaC _refine_ls_number_parameters 219 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .101 #ActaC _refine_ls_R_factor_obs .057 #ActaC _refine_ls_wR_factor_all .065 #ActaC _refine_ls_wR_factor_obs .058 #ActaC _refine_ls_goodness_of_fit_all 1.487 #ActaC _refine_ls_goodness_of_fit_obs 1.824 #ActaC _refine_ls_shift/esd_max .081 #ActaC _refine_ls_shift/esd_mean .01 #ActaC _refine_diff_density_min -.777 #ActaC _refine_diff_density_max 1.121 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag O1 2.607(16) . . ? Ag As 2.5176(12) . . ? Ag O1 2.607(16) . 2 ? Ag As 2.5176(12) . 2 ? Cl O1 1.38(2) . . ? Cl O2 1.30(3) . . ? Cl O3 1.29(2) . . ? Cl O4 1.339(18) . . ? Cl O1 1.38(2) . 2 ? Cl O2 1.30(3) . 2 ? Cl O3 1.29(2) . 2 ? Cl O4 1.339(18) . 2 ? O1 O3 1.99(3) . . ? O1 O1 1.31(4) . 2 ? O1 O2 1.31(4) . 2 ? O2 O3 1.70(4) . 2 ? O2 O4 1.60(4) . 2 ? O3 O4 .70(4) . 2 ? As C11 1.961(9) . . ? As C21 1.976(11) . . ? As C31 1.987(11) . . ? C11 C12 1.529(15) . . ? C11 C16 1.525(15) . . ? C11 H11 .942(8) . . ? C12 C13 1.522(14) . . ? C12 H12a .948(9) . . ? C12 H12e .952(11) . . ? C13 C14 1.530(18) . . ? C13 H13a .942(10) . . ? C13 H13e .955(12) . . ? C14 C15 1.521(18) . . ? C14 H14a .942(10) . . ? C14 H14e .957(11) . . ? C15 C16 1.538(15) . . ? C15 H15a .944(11) . . ? C15 H15e .949(13) . . ? C16 H16a .945(9) . . ? C16 H16e .945(11) . . ? C21 C22 1.464(15) . . ? C21 C26 1.490(15) . . ? C21 H21 .949(10) . . ? C22 C23 1.54(2) . . ? C22 H22a .940(14) . . ? C22 H22e .956(14) . . ? C23 C24 1.49(2) . . ? C23 H23a .942(16) . . ? C23 H23e .936(13) . . ? C24 C25 1.46(2) . . ? C24 H24a .943(16) . . ? C24 H24e .952(16) . . ? C25 C26 1.51(2) . . ? C25 H25a .952(14) . . ? C25 H25e .960(13) . . ? C26 H26a .953(12) . . ? C26 H26e .942(13) . . ? C31 C32 1.476(16) . . ? C31 C36 1.503(13) . . ? C31 H31 .965(11) . . ? C32 C33 1.52(2) . . ? C32 H32a .944(14) . . ? C32 H32e .967(11) . . ? C33 C34 1.495(18) . . ? C33 H33a .928(16) . . ? C33 H33e .946(14) . . ? C34 C35 1.49(2) . . ? C34 H34a .943(15) . . ? C34 H34e .944(17) . . ? C35 C36 1.56(2) . . ? C35 H35a .936(14) . . ? C35 H35e .970(12) . . ? C36 H36a .939(13) . . ? C36 H36e .975(12) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag Cl 3.744(5) . . ? Ag O2 3.84(4) . 2 ? Ag O2 3.84(4) . . ? Ag O3 4.42(2) . 2 ? Ag O3 4.42(2) . . ? Ag C11 3.838(8) . 2 ? Ag C11 3.838(8) . . ? Ag C12 4.080(10) . 2 ? Ag C12 4.080(10) . . ? Ag C16 4.266(9) . . ? Ag C16 4.266(9) . 2 ? Ag C21 3.758(10) . 2 ? Ag C21 3.758(10) . . ? Ag C22 3.654(14) . . ? Ag C22 3.654(14) . 2 ? Ag C31 3.761(9) . 2 ? Ag C31 3.761(9) . . ? Ag C32 3.921(13) . . ? Ag C32 3.921(13) . 2 ? Ag C34 4.197(18) . 6_545 ? Ag C34 4.197(18) . 5_445 ? Ag H12a 3.5564(12) . . ? Ag H12a 3.5564(12) . 2 ? Ag H22a 3.4799(10) . 2 ? Ag H22a 3.4799(10) . . ? Ag H22e 3.2428(13) . 2 ? Ag H22e 3.2428(13) . . ? Ag H32e 3.3046(15) . 2 ? Ag H32e 3.3046(15) . . ? Ag H34e 3.2799(12) . 5_445 ? Ag H34e 3.2799(12) . 6_545 ? Cl C12 4.262(10) . 2 ? Cl C12 4.262(10) . . ? Cl H12a 3.366(2) . 2 ? Cl H12a 3.366(2) . . ? Cl H16a 3.483(2) . 2 ? Cl H16a 3.483(2) . . ? O1 O2 2.20(4) . . ? O1 O3 2.39(3) . 2 ? O1 O4 2.34(3) . 2 ? O1 O4 2.34(3) . . ? O1 As 4.00(2) . . ? O1 As 4.037(18) . 2 ? O1 C11 4.17(3) . . ? O1 C11 4.13(2) . 2 ? O1 C12 3.63(3) . 2 ? O1 C12 4.10(3) . . ? O1 C16 3.83(2) . . ? O1 C16 4.18(2) . 2 ? O1 C33 3.80(3) . 6_545 ? O1 C34 3.55(3) . 6_545 ? O1 C35 3.86(4) . 6_545 ? O1 H12a 3.29(3) . . ? O1 H12a 2.71(3) . 2 ? O1 H16a 2.94(2) . . ? O1 H16a 3.42(2) . 2 ? O1 H33a 3.19(3) . 6_545 ? O1 H34e 2.83(3) . 6_545 ? O1 H35a 3.28(3) . 6_545 ? O2 O2 2.58(4) . 2 ? O2 O3 2.02(5) . . ? O2 O4 2.19(3) . . ? O2 C16 3.72(3) . 2 ? O2 C23 4.26(4) . 1_545 ? O2 C32 3.92(4) . 2_545 ? O2 C33 4.14(3) . 2_545 ? O2 C33 3.61(4) . 5_445 ? O2 C34 3.68(4) . 5_445 ? O2 C35 3.74(4) . 5_445 ? O2 H12a 3.46(3) . . ? O2 H14a 3.57(3) . 2 ? O2 H16a 2.78(3) . 2 ? O2 H32a 3.23(3) . 2_545 ? O2 H33a 2.82(3) . 5_445 ? O2 H33e 3.47(3) . 2_545 ? O2 H34e 3.25(4) . 5_445 ? O2 H35a 3.00(4) . 5_445 ? O3 O3 2.38(3) . 2 ? O3 O4 2.23(3) . . ? O3 C12 3.65(2) . 2 ? O3 C13 3.90(2) . 2 ? O3 C14 3.59(2) . 2 ? O3 C16 4.09(3) . 2 ? O3 C21 3.91(2) . 2_545 ? O3 C22 3.55(3) . 2_545 ? O3 C23 3.42(3) . 2_545 ? O3 C32 4.15(3) . 2_545 ? O3 C35 4.12(3) . 6_545 ? O3 H12a 2.80(2) . 2 ? O3 H14a 2.75(2) . 2 ? O3 H16a 3.36(3) . 2 ? O3 H21 3.30(2) . 2_545 ? O3 H22e 2.99(2) . 2_545 ? O3 H23a 2.69(3) . 2_545 ? O3 H32a 3.26(3) . 2_545 ? O3 H35a 3.26(3) . 6_545 ? O4 O4 2.26(3) . 2 ? O4 C12 3.89(2) . . ? O4 C13 4.07(2) . . ? O4 C14 3.50(2) . . ? O4 C15 4.08(2) . . ? O4 C16 3.90(2) . . ? O4 C21 3.82(2) . 1_545 ? O4 C22 3.69(3) . 1_545 ? O4 C23 3.79(3) . 1_545 ? O4 C32 3.54(3) . 1_545 ? O4 C33 4.27(3) . 1_545 ? O4 H12a 3.12(2) . . ? O4 H14a 2.611(18) . . ? O4 H16a 3.12(2) . . ? O4 H21 3.125(18) . 1_545 ? O4 H22e 3.10(2) . 1_545 ? O4 H23a 3.11(3) . 1_545 ? O4 H32a 2.65(2) . 1_545 ? As C12 2.896(11) . . ? As C13 4.287(11) . . ? As C15 4.272(11) . . ? As C16 2.872(10) . . ? As C22 2.868(14) . . ? As C23 4.294(16) . . ? As C26 2.963(13) . . ? As C32 2.873(14) . . ? As C33 4.293(16) . . ? As C36 2.958(11) . . ? As H11 2.4135(11) . . ? As H12a 3.0117(15) . . ? As H12e 2.9985(14) . . ? As H16a 2.9971(15) . . ? As H16e 2.9682(16) . . ? As H21 2.3776(14) . . ? As H22a 2.9898(19) . . ? As H22e 2.9603(16) . . ? As H26a 3.0848(15) . . ? As H26e 3.0700(13) . . ? As H31 2.4644(17) . . ? As H32a 2.9691(15) . . ? As H32e 2.9349(13) . . ? As H36a 3.0687(14) . . ? As H36e 3.0794(19) . . ? C11 C13 2.522(15) . . ? C11 C14 2.944(14) . . ? C11 C15 2.510(14) . . ? C11 C21 3.136(13) . . ? C11 C26 3.246(16) . . ? C11 C31 3.097(14) . . ? C11 C36 3.422(16) . . ? C11 H12a 2.048(9) . . ? C11 H12e 2.044(10) . . ? C11 H13a 2.739(10) . . ? C11 H15a 2.700(8) . . ? C11 H16a 2.045(10) . . ? C11 H16e 2.040(10) . . ? C11 H26a 2.933(10) . . ? C11 H26e 3.131(9) . . ? C11 H31 3.210(10) . . ? C11 H36e 2.944(9) . . ? C12 C14 2.508(15) . . ? C12 C15 2.927(16) . . ? C12 C16 2.496(16) . . ? C12 C21 3.687(14) . . ? C12 C26 3.639(15) . . ? C12 C35 3.841(16) . 5_445 ? C12 H11 2.033(10) . . ? C12 H13a 2.045(9) . . ? C12 H13e 2.044(11) . . ? C12 H14a 2.739(10) . . ? C12 H15a 3.256(10) . . ? C12 H16a 2.681(12) . . ? C12 H26a 2.964(10) . . ? C13 C15 2.522(19) . . ? C13 C16 2.951(18) . . ? C13 H11 2.696(11) . . ? C13 H12a 2.042(10) . . ? C13 H12e 2.035(10) . . ? C13 H14a 2.051(12) . . ? C13 H14e 2.048(11) . . ? C13 H15a 2.739(13) . . ? C13 H16a 3.253(13) . . ? C13 H24e 3.196(13) . 3_566 ? C13 H25a 3.162(11) . 1_545 ? C14 C16 2.521(16) . . ? C14 C25 3.86(2) . 1_545 ? C14 C26 3.977(14) . 7_556 ? C14 H11 3.231(11) . . ? C14 H12a 2.717(10) . . ? C14 H13a 2.046(13) . . ? C14 H13e 2.041(13) . . ? C14 H15a 2.043(11) . . ? C14 H15e 2.040(13) . . ? C14 H16a 2.715(12) . . ? C14 H25a 2.951(12) . 1_545 ? C14 H26e 3.203(10) . 7_556 ? C15 C26 3.797(15) . 7_556 ? C15 H11 2.689(11) . . ? C15 H12a 3.247(11) . . ? C15 H13a 2.749(14) . . ? C15 H14a 2.038(11) . . ? C15 H14e 2.031(13) . . ? C15 H16a 2.052(11) . . ? C15 H16e 2.049(12) . . ? C16 C31 3.355(14) . . ? C16 C33 3.95(2) . 6_545 ? C16 C36 3.708(16) . . ? C16 H11 2.046(11) . . ? C16 H12a 2.686(10) . . ? C16 H14a 2.741(10) . . ? C16 H15a 2.047(9) . . ? C16 H15e 2.043(10) . . ? C16 H23e 3.144(10) . 5_545 ? C16 H31 3.010(11) . . ? C16 H36e 3.078(10) . . ? C21 C23 2.505(19) . . ? C21 C24 2.91(2) . . ? C21 C25 2.512(18) . . ? C21 C31 3.110(17) . . ? C21 C32 3.59(2) . . ? C21 C36 3.516(16) . . ? C21 H11 3.101(9) . . ? C21 H12e 3.251(10) . . ? C21 H22a 1.988(10) . . ? C21 H22e 1.986(9) . . ? C21 H23a 2.760(10) . . ? C21 H23e 3.294(11) . . ? C21 H24a 3.235(12) . . ? C21 H25a 2.777(10) . . ? C21 H26a 2.000(10) . . ? C21 H26e 2.000(9) . . ? C21 H32a 3.132(12) . . ? C21 H36a 3.055(11) . . ? C22 C24 2.51(2) . . ? C22 C25 2.894(17) . . ? C22 C26 2.464(15) . . ? C22 C32 3.943(16) . 2 ? C22 H21 1.986(12) . . ? C22 H23a 2.068(14) . . ? C22 H23e 2.063(14) . . ? C22 H24a 2.730(15) . . ? C22 H25a 3.265(12) . . ? C22 H26a 2.722(12) . . ? C22 H26e 3.251(11) . . ? C22 H32e 3.039(11) . 2 ? C23 C25 2.444(18) . . ? C23 C26 2.884(18) . . ? C23 H16e 3.276(13) . 5_455 ? C23 H21 2.703(15) . . ? C23 H22a 2.052(16) . . ? C23 H22e 2.034(17) . . ? C23 H24a 1.999(17) . . ? C23 H24e 2.001(17) . . ? C23 H25a 2.701(12) . . ? C23 H25e 3.262(14) . . ? C23 H26a 3.254(14) . . ? C24 C26 2.47(2) . . ? C24 H21 3.195(18) . . ? C24 H22a 2.769(16) . . ? C24 H22e 3.293(17) . . ? C24 H23a 1.972(17) . . ? C24 H23e 1.967(13) . . ? C24 H25a 1.994(15) . . ? C24 H25e 1.989(13) . . ? C24 H26a 2.714(16) . . ? C24 H26e 3.259(16) . . ? C25 H21 2.658(16) . . ? C25 H22a 3.280(12) . . ? C25 H23a 2.648(12) . . ? C25 H23e 3.214(13) . . ? C25 H24a 1.976(16) . . ? C25 H24e 1.976(16) . . ? C25 H26a 2.015(13) . . ? C25 H26e 2.021(16) . . ? C25 H35e 3.187(14) . 7_566 ? C26 C31 3.945(18) . . ? C26 C36 3.82(2) . . ? C26 H11 2.835(13) . . ? C26 H12e 3.052(11) . . ? C26 H14e 3.277(11) . 7_556 ? C26 H15a 3.231(11) . 7_556 ? C26 H21 1.920(12) . . ? C26 H22a 2.750(11) . . ? C26 H22e 3.262(10) . . ? C26 H23a 3.212(11) . . ? C26 H24a 2.705(14) . . ? C26 H24e 3.275(13) . . ? C26 H25a 2.020(12) . . ? C26 H25e 2.021(13) . . ? C26 H36a 3.198(15) . . ? C31 C33 2.516(19) . . ? C31 C34 2.925(18) . . ? C31 C35 2.503(15) . . ? C31 H11 3.217(11) . . ? C31 H16e 2.847(9) . . ? C31 H21 2.860(11) . . ? C31 H32a 1.988(9) . . ? C31 H32e 1.994(9) . . ? C31 H33a 2.784(11) . . ? C31 H33e 3.296(10) . . ? C31 H34a 3.278(9) . . ? C31 H35a 2.776(10) . . ? C31 H36a 2.022(9) . . ? C31 H36e 2.032(9) . . ? C32 C34 2.500(18) . . ? C32 C35 2.890(15) . . ? C32 C36 2.495(15) . . ? C32 H21 3.084(15) . . ? C32 H22e 3.194(11) . 2 ? C32 H31 1.976(13) . . ? C32 H33a 2.036(15) . . ? C32 H33e 2.031(14) . . ? C32 H34a 2.749(12) . . ? C32 H34e 3.287(13) . . ? C32 H35a 3.268(12) . . ? C32 H36a 2.778(12) . . ? C33 C35 2.482(17) . . ? C33 C36 2.96(2) . . ? C33 H31 2.655(15) . . ? C33 H32a 2.052(16) . . ? C33 H32e 2.031(14) . . ? C33 H34a 2.005(14) . . ? C33 H34e 1.992(13) . . ? C33 H35a 2.748(13) . . ? C33 H35e 3.284(13) . . ? C34 C36 2.55(2) . . ? C34 H31 3.129(14) . . ? C34 H32a 2.790(15) . . ? C34 H33a 1.987(15) . . ? C34 H33e 1.983(13) . . ? C34 H35a 2.003(13) . . ? C34 H35e 1.996(14) . . ? C34 H36a 2.849(18) . . ? C35 H31 2.583(12) . . ? C35 H32a 3.286(12) . . ? C35 H33a 2.726(13) . . ? C35 H33e 3.257(12) . . ? C35 H34a 2.005(13) . . ? C35 H34e 1.997(15) . . ? C35 H36a 2.098(15) . . ? C35 H36e 2.090(15) . . ? C36 H11 3.121(13) . . ? C36 H16e 3.069(13) . . ? C36 H21 3.135(12) . . ? C36 H26e 3.185(13) . . ? C36 H31 1.934(11) . . ? C36 H32a 2.757(10) . . ? C36 H32e 3.299(10) . . ? C36 H34a 2.789(13) . . ? C36 H35a 2.076(13) . . ? C36 H35e 2.069(11) . . ? H11 H12e 2.3046(13) . . ? H11 H13a 2.5768(7) . . ? H11 H15a 2.5392(9) . . ? H11 H16e 2.3231(6) . . ? H11 H26a 2.5773(9) . . ? H11 H26e 2.5122(9) . . ? H11 H36e 2.5366(9) . . ? H12a H12e 1.5513(4) . . ? H12a H13e 2.2979(6) . . ? H12a H16a 2.5261(12) . . ? H12e H13a 2.2991(6) . . ? H12e H13e 2.3472(9) . . ? H12e H26a 2.2613(8) . . ? H13a H13e 1.5513(5) . . ? H13a H14e 2.2895(7) . . ? H13e H14a 2.2886(6) . . ? H13e H14e 2.3587(12) . . ? H13e H25a 2.5792(10) . 1_545 ? H14a H14e 1.5514(5) . . ? H14a H15e 2.2877(12) . . ? H14a H16a 2.5987(7) . . ? H14e H15a 2.2879(8) . . ? H14e H15e 2.3447(7) . . ? H14e H25a 2.4824(9) . 1_545 ? H14e H26e 2.4471(9) . 7_556 ? H15a H15e 1.5514(4) . . ? H15a H16e 2.3053(6) . . ? H15e H16a 2.3066(7) . . ? H15e H16e 2.3374(9) . . ? H15e H34a 2.5424(7) . 1_545 ? H16a H16e 1.5513(6) . . ? H16e H23e 2.3508(14) . 5_545 ? H16e H31 2.3612(7) . . ? H16e H36e 2.4305(9) . . ? H21 H22e 2.2322(11) . . ? H21 H25a 2.5822(7) . . ? H21 H26e 2.1415(6) . . ? H21 H32a 2.4729(7) . . ? H21 H36a 2.5603(15) . . ? H22a H22e 1.5515(4) . . ? H22a H23e 2.2883(7) . . ? H22e H23a 2.2865(6) . . ? H22e H23e 2.3856(7) . . ? H22e H32e 2.3485(8) . 2 ? H23a H23e 1.5513(7) . . ? H23a H24e 2.2006(7) . . ? H23a H25a 2.5602(8) . . ? H23e H24a 2.2015(6) . . ? H23e H24e 2.2749(6) . . ? H24a H24e 1.5513(6) . . ? H24a H25e 2.2240(11) . . ? H24e H25a 2.2249(13) . . ? H24e H25e 2.3027(9) . . ? H25a H25e 1.5512(4) . . ? H25a H26e 2.2408(7) . . ? H25e H26a 2.2372(6) . . ? H25e H26e 2.3375(7) . . ? H25e H35e 2.5444(7) . 7_566 ? H26a H26e 1.5514(7) . . ? H26e H36a 2.5252(9) . . ? H31 H32e 2.2417(6) . . ? H31 H33a 2.5883(6) . . ? H31 H33e 2.5078(6) . 6_545 ? H31 H35a 2.5108(12) . . ? H31 H36e 2.1788(7) . . ? H32a H32e 1.5513(4) . . ? H32a H33e 2.2576(7) . . ? H32e H33a 2.2561(13) . . ? H32e H33e 2.3750(8) . . ? H33a H33e 1.5513(6) . . ? H33a H34e 2.1870(6) . . ? H33e H34a 2.1867(6) . . ? H33e H34e 2.3053(11) . . ? H34a H34e 1.5514(6) . . ? H34a H35e 2.2138(6) . . ? H34e H35a 2.2142(8) . . ? H34e H35e 2.3188(7) . . ? H35a H35e 1.5513(4) . . ? H35a H36e 2.3110(7) . . ? H35e H36a 2.3174(13) . . ? H35e H36e 2.4252(8) . . ? H36a H36e 1.5512(6) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC O1 Ag As 102.8(5) . . . ? O1 Ag O1 29.1(9) . . 2 ? O1 Ag As 103.9(5) . . 2 ? As Ag O1 103.9(5) . . 2 ? As Ag As 152.41(7) . . 2 ? O1 Ag As 102.8(5) 2 . 2 ? O1 Cl O2 110.2(19) . . . ? O1 Cl O3 96.1(17) . . . ? O1 Cl O4 118.3(13) . . . ? O1 Cl O1 56.4(16) . . 2 ? O1 Cl O2 58.4(18) . . 2 ? O1 Cl O3 126.0(15) . . 2 ? O1 Cl O4 118.2(14) . . 2 ? O2 Cl O3 102(2) . . . ? O2 Cl O4 112.1(19) . . . ? O2 Cl O1 58.4(18) . . 2 ? O2 Cl O2 168(2) . . 2 ? O2 Cl O3 82(2) . . 2 ? O2 Cl O4 74.5(19) . . 2 ? O3 Cl O4 115.7(14) . . . ? O3 Cl O1 126.0(15) . . 2 ? O3 Cl O2 82(2) . . 2 ? O3 Cl O3 133.6(14) . . 2 ? O3 Cl O4 31.0(18) . . 2 ? O4 Cl O1 118.2(14) . . 2 ? O4 Cl O2 74.5(19) . . 2 ? O4 Cl O3 31.0(18) . . 2 ? O4 Cl O4 115.1(11) . . 2 ? O1 Cl O2 110.2(19) 2 . 2 ? O1 Cl O3 96.1(17) 2 . 2 ? O1 Cl O4 118.3(13) 2 . 2 ? O2 Cl O3 102(2) 2 . 2 ? O2 Cl O4 112.1(19) 2 . 2 ? O3 Cl O4 115.7(14) 2 . 2 ? Ag O1 Cl 137.3(18) . . . ? Ag O1 O3 147.2(13) . . . ? Ag O1 O1 75.5(11) . . 2 ? Ag O1 O2 155.0(18) . . 2 ? Cl O1 O3 40.2(9) . . . ? Cl O1 O1 61.8(13) . . 2 ? Cl O1 O2 57.4(16) . . 2 ? O3 O1 O1 90.1(16) . . 2 ? O3 O1 O2 57.7(16) . . 2 ? O1 O1 O2 114(2) 2 . 2 ? Cl O2 O1 64.1(18) . . 2 ? Cl O2 O3 48.8(13) . . 2 ? Cl O2 O4 53.9(16) . . 2 ? O1 O2 O3 81.7(17) 2 . 2 ? O1 O2 O4 107(3) 2 . 2 ? O3 O2 O4 84.9(19) 2 . 2 ? Cl O3 O1 43.7(11) . . . ? Cl O3 O2 49.0(14) . . 2 ? Cl O3 O4 78(3) . . 2 ? O1 O3 O2 40.6(14) . . 2 ? O1 O3 O4 111(3) . . 2 ? O2 O3 O4 125(3) 2 . 2 ? Cl O4 O2 51.6(12) . . 2 ? Cl O4 O3 71(2) . . 2 ? O2 O4 O3 117(3) 2 . 2 ? Ag As C11 117.4(3) . . . ? Ag As C21 113.0(3) . . . ? Ag As C31 112.7(3) . . . ? C11 As C21 105.6(4) . . . ? C11 As C31 103.3(4) . . . ? C21 As C31 103.4(4) . . . ? As C11 C12 111.6(6) . . . ? As C11 C16 110.3(7) . . . ? As C11 H11 107.2(7) . . . ? C12 C11 C16 109.7(8) . . . ? C12 C11 H11 108.4(9) . . . ? C16 C11 H11 109.7(8) . . . ? C11 C12 C13 111.5(8) . . . ? C11 C12 H12a 109.3(10) . . . ? C11 C12 H12e 108.7(9) . . . ? C13 C12 H12a 109.3(9) . . . ? C13 C12 H12e 108.5(10) . . . ? H12a C12 H12e 109.5(9) . . . ? C12 C13 C14 110.5(10) . . . ? C12 C13 H13a 109.9(9) . . . ? C12 C13 H13e 109.1(9) . . . ? C14 C13 H13a 109.4(10) . . . ? C14 C13 H13e 108.2(10) . . . ? H13a C13 H13e 109.8(13) . . . ? C13 C14 C15 111.6(9) . . . ? C13 C14 H14a 109.8(10) . . . ? C13 C14 H14e 108.6(12) . . . ? C15 C14 H14a 109.4(12) . . . ? C15 C14 H14e 107.9(9) . . . ? H14a C14 H14e 109.5(10) . . . ? C14 C15 C16 111.0(8) . . . ? C14 C15 H15a 109.8(12) . . . ? C14 C15 H15e 109.2(10) . . . ? C16 C15 H15a 108.7(9) . . . ? C16 C15 H15e 108.1(12) . . . ? H15a C15 H15e 110.1(10) . . . ? C11 C16 C15 110.0(10) . . . ? C11 C16 H16a 109.5(8) . . . ? C11 C16 H16e 109.1(9) . . . ? C15 C16 H16a 109.1(9) . . . ? C15 C16 H16e 108.9(8) . . . ? H16a C16 H16e 110.3(12) . . . ? As C21 C22 112.1(7) . . . ? As C21 C26 116.8(7) . . . ? As C21 H21 103.1(9) . . . ? C22 C21 C26 113.1(11) . . . ? C22 C21 H21 108.8(9) . . . ? C26 C21 H21 101.6(8) . . . ? C21 C22 C23 112.8(10) . . . ? C21 C22 H22a 109.6(11) . . . ? C21 C22 H22e 108.5(12) . . . ? C23 C22 H22a 109.2(13) . . . ? C23 C22 H22e 106.8(12) . . . ? H22a C22 H22e 109.9(12) . . . ? C22 C23 C24 111.8(12) . . . ? C22 C23 H23a 110.4(15) . . . ? C22 C23 H23e 110.4(13) . . . ? C24 C23 H23a 106.4(13) . . . ? C24 C23 H23e 106.4(16) . . . ? H23a C23 H23e 111.4(15) . . . ? C23 C24 C25 112.4(14) . . . ? C23 C24 H24a 108.7(13) . . . ? C23 C24 H24e 108.3(13) . . . ? C25 C24 H24a 109.1(13) . . . ? C25 C24 H24e 108.5(12) . . . ? H24a C24 H24e 109.9(18) . . . ? C24 C25 C26 113.0(11) . . . ? C24 C25 H25a 110.1(12) . . . ? C24 C25 H25e 109.1(16) . . . ? C26 C25 H25a 108.3(15) . . . ? C26 C25 H25e 107.9(11) . . . ? H25a C25 H25e 108.4(12) . . . ? C21 C26 C25 113.8(9) . . . ? C21 C26 H26a 107.8(9) . . . ? C21 C26 H26e 108.5(12) . . . ? C25 C26 H26a 107.8(13) . . . ? C25 C26 H26e 109.0(10) . . . ? H26a C26 H26e 109.8(11) . . . ? As C31 C32 111.3(7) . . . ? As C31 C36 115.2(8) . . . ? As C31 H31 108.2(7) . . . ? C32 C31 C36 113.8(9) . . . ? C32 C31 H31 106.3(10) . . . ? C36 C31 H31 101.0(8) . . . ? C31 C32 C33 114.2(10) . . . ? C31 C32 H32a 108.5(13) . . . ? C31 C32 H32e 107.6(11) . . . ? C33 C32 H32a 110.5(12) . . . ? C33 C32 H32e 107.3(13) . . . ? H32a C32 H32e 108.5(11) . . . ? C32 C33 C34 112.0(13) . . . ? C32 C33 H33a 110.1(13) . . . ? C32 C33 H33e 108.6(12) . . . ? C34 C33 H33a 108.0(12) . . . ? C34 C33 H33e 106.5(12) . . . ? H33a C33 H33e 111.7(16) . . . ? C33 C34 C35 112.7(11) . . . ? C33 C34 H34a 108.6(12) . . . ? C33 C34 H34e 107.4(15) . . . ? C35 C34 H34a 109.2(15) . . . ? C35 C34 H34e 108.4(12) . . . ? H34a C34 H34e 110.6(14) . . . ? C34 C35 C36 113.8(10) . . . ? C34 C35 H35a 109.4(14) . . . ? C34 C35 H35e 106.8(12) . . . ? C36 C35 H35a 110.2(12) . . . ? C36 C35 H35e 107.5(13) . . . ? H35a C35 H35e 109.0(11) . . . ? C31 C36 C35 109.7(10) . . . ? C31 C36 H36a 109.6(9) . . . ? C31 C36 H36e 108.3(10) . . . ? C35 C36 H36a 111.9(11) . . . ? C35 C36 H36e 109.0(10) . . . ? H36a C36 H36e 108.2(12) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 20 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min -30 _reflns_limit_l_max 30 _reflns_number_total 3470 #ActaC _reflns_number_observed 1897 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .759 _reflns_d_resolution_low 11.836 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 9.958 #=END data_ascycn _audit_creation_date 97-11-24 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgCN:As(C6H11)3 (1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 9.205(3) #ActaC _cell_length_b 9.759(4) #ActaC _cell_length_c 23.673(7) #ActaC _cell_angle_alpha 95.13(3) #ActaC _cell_angle_beta 97.38(2) #ActaC _cell_angle_gamma 117.29(3) #ActaC _cell_volume 1847.5(13) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting triclinic #ActaC _symmetry_space_group_name_H-M p_-1 #ActaC _symmetry_space_group_name_Hall -p_1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,-y,-z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.407 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 816 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 7023 #ActaC _diffrn_reflns_av_R_equivalents .048 #ActaC _diffrn_reflns_av_sigmaI/netI .077 #ActaC _diffrn_reflns_limit_h_min -1 #ActaC _diffrn_reflns_limit_h_max 10 #ActaC _diffrn_reflns_limit_k_min -11 #ActaC _diffrn_reflns_limit_k_max 10 #ActaC _diffrn_reflns_limit_l_min -28 #ActaC _diffrn_reflns_limit_l_max 27 #ActaC _diffrn_reflns_theta_min 1.76 #ActaC _diffrn_reflns_theta_max 25.06 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 74 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 132 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 2 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 4 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 2 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag -.00329(13) .34120(12) .25138(4) .0508(6) Uani ? ? C -.237(2) .342(3) .2416(9) .055(8) Uani ? ? N -.330(2) .352(3) .2368(9) .140(12) Uani ? ? As1 .13748(18) .39714(16) .16356(6) .0508(7) Uani ? ? C111 -.0054(17) .4215(16) .1002(5) .052(7) Uani ? ? C112 -.1683(18) .2771(16) .0793(6) .068(8) Uani ? ? C113 -.2803(19) .2959(19) .0337(6) .080(9) Uani ? ? C114 -.304(2) .436(2) .0530(6) .085(10) Uani ? ? C115 -.137(2) .5857(19) .0712(6) .084(9) Uani ? ? C116 -.0224(17) .5671(15) .1189(6) .062(7) Uani ? ? C121 .166(2) .2231(17) .1290(6) .080(9) Uani ? ? C122 .235(3) .166(2) .1704(7) .120(12) Uani ? ? C123 .240(3) .015(2) .1475(8) .117(12) Uani ? ? C124 .302(3) .027(2) .0917(9) .159(17) Uani ? ? C125 .228(2) .080(2) .0502(7) .107(11) Uani ? ? C126 .2154(18) .2247(15) .0717(5) .066(8) Uani ? ? C131 .3595(17) .5756(15) .1738(6) .061(7) Uani ? ? C132 .3854(18) .7032(18) .2199(6) .072(8) Uani ? ? C133 .563(2) .834(2) .2318(7) .096(10) Uani ? ? C134 .6153(18) .9003(18) .1783(8) .084(9) Uani ? ? C135 .590(2) .773(2) .1327(8) .102(11) Uani ? ? C136 .417(2) .6424(17) .1208(6) .075(8) Uani ? ? As2 .12091(16) .26621(15) .33921(5) .0449(7) Uani ? ? C211 -.0254(19) .2095(19) .3961(6) .077(9) Uani ? ? C212 .0577(18) .2363(17) .4591(6) .074(8) Uani ? ? C213 -.068(2) .183(2) .4976(7) .114(12) Uani ? ? C214 -.194(3) .226(2) .4892(8) .127(14) Uani ? ? C215 -.274(2) .203(2) .4289(7) .093(10) Uani ? ? C216 -.149(2) .252(2) .3874(7) .118(12) Uani ? ? C221 .3423(14) .4194(13) .3817(5) .043(6) Uani ? ? C222 .4704(17) .4397(14) .3451(5) .060(7) Uani ? ? C223 .6436(17) .5650(18) .3761(6) .081(9) Uani ? ? C224 .6450(18) .7168(16) .3947(7) .079(9) Uani ? ? C225 .521(2) .6961(16) .4319(7) .080(9) Uani ? ? C226 .3451(18) .5733(16) .4015(6) .070(8) Uani ? ? C231 .1538(15) .0830(14) .3229(5) .050(6) Uani ? ? C232 -.0080(16) -.0555(16) .2902(6) .067(7) Uani ? ? C233 .0156(19) -.1980(16) .2717(6) .078(9) Uani ? ? C234 .095(2) -.2395(16) .3199(7) .080(9) Uani ? ? C235 .254(2) -.1047(17) .3520(6) .074(8) Uani ? ? C236 .2258(16) .0334(15) .3726(6) .063(7) Uani ? ? H111 .04609 .43685 .06701 .07180 Uiso ? ? H112a -.22187 .24875 .11138 .08130 Uiso ? ? H112e -.14715 .19513 .06439 .08130 Uiso ? ? H113a -.23354 .31078 -.00011 .10570 Uiso ? ? H113e -.38561 .20424 .02556 .10570 Uiso ? ? H114a -.35948 .41684 .08495 .11730 Uiso ? ? H114e -.36947 .44975 .02204 .11730 Uiso ? ? H115a -.08463 .60922 .03888 .11900 Uiso ? ? H115e -.15643 .66917 .08518 .11900 Uiso ? ? H116a -.06744 .55626 .15327 .09100 Uiso ? ? H116e .08466 .65722 .12652 .09100 Uiso ? ? H121 .05500 .14379 .11430 .11010 Uiso ? ? H122a .34224 .24459 .18640 .18370 Uiso ? ? H122e .16586 .14154 .19862 .18370 Uiso ? ? H123a .13469 -.07099 .14289 .16920 Uiso ? ? H123e .31850 .00545 .17494 .16920 Uiso ? ? H124a .41444 .09028 .09902 .24470 Uiso ? ? H124e .27124 -.07775 .07518 .24470 Uiso ? ? H125a .12065 .00137 .03357 .16330 Uiso ? ? H125e .29686 .10743 .02185 .16330 Uiso ? ? H126a .32041 .31490 .07423 .08930 Uiso ? ? H126e .13429 .23130 .04427 .08930 Uiso ? ? H131 .42904 .53065 .18478 .08100 Uiso ? ? H132a .31218 .74367 .20800 .08590 Uiso ? ? H132e .36044 .66141 .25438 .08590 Uiso ? ? H133a .63472 .79423 .24628 .10760 Uiso ? ? H133e .57321 .91507 .25990 .10760 Uiso ? ? H134a .55067 .94858 .16533 .09960 Uiso ? ? H134e .72980 .97626 .18715 .09960 Uiso ? ? H135a .66334 .73468 .14452 .13390 Uiso ? ? H135e .61196 .81527 .09821 .13390 Uiso ? ? H136a .34362 .67831 .10434 .09280 Uiso ? ? H136e .41158 .56120 .09359 .09280 Uiso ? ? H211 -.07998 .09808 .38695 .10990 Uiso ? ? H212a .13239 .34463 .47127 .09420 Uiso ? ? H212e .11828 .17924 .46221 .09420 Uiso ? ? H213a -.11794 .07313 .49252 .15290 Uiso ? ? H213e -.00849 .22716 .53612 .15290 Uiso ? ? H214a -.14871 .33183 .50501 .19120 Uiso ? ? H214e -.27842 .16231 .50843 .19120 Uiso ? ? H215a -.35262 .09763 .41685 .13650 Uiso ? ? H215e -.32597 .26747 .42719 .13650 Uiso ? ? H216a -.09828 .36072 .39042 .17190 Uiso ? ? H216e -.21253 .20260 .34956 .17190 Uiso ? ? H221 .36932 .38226 .41553 .05560 Uiso ? ? H222a .44127 .46947 .30995 .07260 Uiso ? ? H222e .47159 .34299 .33652 .07260 Uiso ? ? H223a .67713 .53032 .40911 .09360 Uiso ? ? H223e .71994 .58129 .35058 .09360 Uiso ? ? H224a .61884 .75519 .36149 .08290 Uiso ? ? H224e .75262 .79068 .41569 .08290 Uiso ? ? H225a .55149 .66370 .46614 .09420 Uiso ? ? H225e .52289 .79340 .44161 .09420 Uiso ? ? H226a .31109 .60910 .36892 .08810 Uiso ? ? H226e .27082 .55813 .42768 .08810 Uiso ? ? H231 .23851 .11690 .30021 .06840 Uiso ? ? H232a -.08843 -.08344 .31461 .07870 Uiso ? ? H232e -.04765 -.02595 .25678 .07870 Uiso ? ? H233a .08310 -.17481 .24303 .09370 Uiso ? ? H233e -.09054 -.28517 .25568 .09370 Uiso ? ? H234a .02042 -.27606 .34600 .10040 Uiso ? ? H234e .11740 -.32005 .30532 .10040 Uiso ? ? H235a .33253 -.07325 .32709 .09670 Uiso ? ? H235e .29539 -.13604 .38437 .09670 Uiso ? ? H236a .15112 .00326 .39901 .07860 Uiso ? ? H236e .32954 .11916 .39190 .07860 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag .0621(8) .0512(7) .0440(7) .0317(6) .0066(6) .0094(5) C .040(11) .070(11) .044(9) .025(10) -.002(9) -.016(7) N .14(2) .155(17) .084(13) .036(17) .024(15) -.007(11) As1 .0700(11) .0544(10) .0417(8) .0388(9) .0154(7) .0150(7) C111 .064(10) .076(10) .036(8) .047(9) .010(7) .020(7) C112 .069(11) .069(11) .059(9) .031(9) .004(8) .001(8) C113 .082(12) .111(14) .061(10) .062(11) -.000(9) .003(9) C114 .082(13) .138(16) .064(10) .077(13) .006(9) .023(11) C115 .104(14) .100(13) .078(11) .073(12) .012(10) .022(10) C116 .086(11) .062(10) .071(10) .057(9) .028(8) .016(8) C121 .128(15) .082(12) .055(10) .072(11) .012(9) .011(8) C122 .23(2) .137(17) .073(12) .149(18) .050(13) .029(11) C123 .21(2) .106(15) .104(14) .116(15) .055(14) .044(12) C124 .33(3) .15(2) .102(16) .19(2) .09(2) .036(14) C125 .171(18) .136(16) .088(13) .133(15) .030(12) .016(12) C126 .105(12) .067(10) .041(8) .052(9) .019(8) .008(7) C131 .079(11) .065(10) .055(9) .041(9) .028(8) .023(8) C132 .070(12) .085(12) .053(9) .031(10) .011(8) .017(9) C133 .069(13) .100(14) .093(13) .029(11) -.010(10) -.005(11) C134 .061(11) .078(13) .101(14) .020(10) .016(10) .033(11) C135 .120(17) .074(13) .122(16) .044(13) .057(13) .027(12) C136 .098(13) .056(10) .074(11) .037(10) .032(10) .011(8) As2 .0480(10) .0503(9) .0417(8) .0264(8) .0099(7) .0142(7) C211 .079(12) .142(15) .046(9) .075(11) .025(8) .038(9) C212 .077(11) .102(12) .050(9) .044(10) .024(8) .022(9) C213 .108(16) .19(2) .068(12) .082(16) .039(11) .054(12) C214 .16(2) .20(2) .098(15) .133(19) .077(15) .053(15) C215 .081(12) .156(17) .090(12) .082(12) .049(10) .055(12) C216 .090(14) .25(2) .087(12) .125(16) .054(11) .084(14) C221 .039(8) .048(8) .049(8) .027(7) .006(6) .013(6) C222 .061(10) .049(9) .067(9) .026(8) .013(8) -.000(7) C223 .056(11) .068(11) .102(12) .016(9) .020(9) .004(9) C224 .059(11) .053(11) .089(12) .003(9) -.000(9) .006(9) C225 .091(14) .047(10) .090(12) .027(10) .006(11) .001(9) C226 .078(12) .062(10) .074(10) .039(9) .013(9) .010(8) C231 .052(9) .051(9) .058(9) .033(8) .010(7) .013(7) C232 .057(10) .068(10) .067(10) .027(9) -.008(8) .014(8) C233 .086(12) .054(10) .085(12) .033(9) .002(9) -.010(9) C234 .089(13) .047(10) .106(13) .039(10) .000(10) .007(9) C235 .103(13) .067(11) .064(10) .058(10) -.002(9) .004(8) C236 .060(10) .056(10) .071(10) .030(8) .002(8) .009(8) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 291(413) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 2861 #ActaC _refine_ls_number_parameters 371 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .155 #ActaC _refine_ls_R_factor_obs .056 #ActaC _refine_ls_wR_factor_all .067 #ActaC _refine_ls_wR_factor_obs .051 #ActaC _refine_ls_goodness_of_fit_all 1.368 #ActaC _refine_ls_goodness_of_fit_obs 1.609 #ActaC _refine_ls_shift/esd_max .023 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.641 #ActaC _refine_diff_density_max .826 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag C 2.14(2) . . ? Ag As1 2.559(2) . . ? Ag As2 2.568(2) . . ? C N .90(3) . . ? As1 C111 1.971(15) . . ? As1 C121 1.962(19) . . ? As1 C131 1.950(12) . . ? C111 C112 1.492(16) . . ? C111 C116 1.53(2) . . ? C111 H111 .956(13) . . ? C112 C113 1.48(2) . . ? C112 H112a .952(15) . . ? C112 H112e .955(18) . . ? C113 C114 1.52(3) . . ? C113 H113a .948(15) . . ? C113 H113e .950(13) . . ? C114 C115 1.53(2) . . ? C114 H114a .952(17) . . ? C114 H114e .947(19) . . ? C115 C116 1.53(2) . . ? C115 H115a .948(17) . . ? C115 H115e .95(2) . . ? C116 H116a .951(14) . . ? C116 H116e .954(11) . . ? C121 C122 1.38(3) . . ? C121 C126 1.48(2) . . ? C121 H121 .951(13) . . ? C122 C123 1.55(3) . . ? C122 H122a .930(17) . . ? C122 H122e .95(2) . . ? C123 C124 1.50(3) . . ? C123 H123a .932(16) . . ? C123 H123e .95(2) . . ? C124 C125 1.40(3) . . ? C124 H124a .91(2) . . ? C124 H124e .95(2) . . ? C125 C126 1.51(3) . . ? C125 H125a .932(15) . . ? C125 H125e .96(2) . . ? C126 H126a .953(12) . . ? C126 H126e .954(16) . . ? C131 C132 1.49(2) . . ? C131 C136 1.51(2) . . ? C131 H131 .951(18) . . ? C132 C133 1.51(2) . . ? C132 H132a .95(2) . . ? C132 H132e .952(14) . . ? C133 C134 1.51(3) . . ? C133 H133a .95(2) . . ? C133 H133e .950(19) . . ? C134 C135 1.48(3) . . ? C134 H134a .95(2) . . ? C134 H134e .950(13) . . ? C135 C136 1.48(2) . . ? C135 H135a .94(2) . . ? C135 H135e .95(2) . . ? C136 H136a .95(2) . . ? C136 H136e .953(17) . . ? As2 C211 1.963(15) . . ? As2 C221 1.952(9) . . ? As2 C231 1.959(16) . . ? C211 C212 1.527(19) . . ? C211 C216 1.38(3) . . ? C211 H211 .954(16) . . ? C212 C213 1.50(2) . . ? C212 H212a .950(13) . . ? C212 H212e .95(2) . . ? C213 C214 1.40(4) . . ? C213 H213a .94(2) . . ? C213 H213e .951(15) . . ? C214 C215 1.47(3) . . ? C214 H214a .93(2) . . ? C214 H214e .95(2) . . ? C215 C216 1.54(2) . . ? C215 H215a .938(15) . . ? C215 H215e .95(2) . . ? C216 H216a .93(2) . . ? C216 H216e .953(14) . . ? C221 C222 1.50(2) . . ? C221 C226 1.52(2) . . ? C221 H221 .958(13) . . ? C222 C223 1.526(16) . . ? C222 H222a .952(14) . . ? C222 H222e .953(16) . . ? C223 C224 1.50(3) . . ? C223 H223a .950(17) . . ? C223 H223e .953(17) . . ? C224 C225 1.48(3) . . ? C224 H224a .950(17) . . ? C224 H224e .950(12) . . ? C225 C226 1.533(18) . . ? C225 H225a .950(17) . . ? C225 H225e .951(18) . . ? C226 H226a .949(16) . . ? C226 H226e .953(16) . . ? C231 C232 1.522(14) . . ? C231 C236 1.50(2) . . ? C231 H231 .954(13) . . ? C232 C233 1.54(3) . . ? C232 H232a .953(15) . . ? C232 H232e .951(15) . . ? C233 C234 1.46(2) . . ? C233 H233a .951(17) . . ? C233 H233e .952(12) . . ? C234 C235 1.491(17) . . ? C234 H234a .948(17) . . ? C234 H234e .950(19) . . ? C235 C236 1.53(3) . . ? C235 H235a .952(16) . . ? C235 H235e .949(16) . . ? C236 H236a .953(14) . . ? C236 H236e .953(10) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag N 3.04(3) . . ? Ag C111 3.732(12) . . ? Ag C121 3.792(18) . . ? Ag C122 3.91(3) . . ? Ag C131 3.884(14) . . ? Ag C132 3.925(13) . . ? Ag C211 3.763(15) . . ? Ag C216 3.671(17) . . ? Ag C221 3.879(12) . . ? Ag C231 3.845(16) . . ? Ag C234 3.904(16) . 1_565 ? Ag H112a 3.4545(13) . . ? Ag H116a 3.4357(14) . . ? Ag H121 3.8480(14) . . ? Ag H122e 3.2599(16) . . ? Ag H132a 3.9929(16) . . ? Ag H132e 3.3594(14) . . ? Ag H134e 3.3287(15) . 1_445 ? Ag H216a 3.5234(14) . . ? Ag H216e 3.2039(13) . . ? Ag H222a 3.7108(17) . . ? Ag H226a 3.5560(12) . . ? Ag H231 3.9168(17) . . ? Ag H232e 3.431(2) . . ? Ag H234e 3.0506(16) . 1_565 ? C As1 3.96(2) . . ? N H122a 2.75(2) . 1_455 ? As1 C112 2.897(14) . . ? As1 C116 2.861(18) . . ? As1 C122 2.79(3) . . ? As1 C126 2.988(16) . . ? As1 C132 2.857(13) . . ? As1 C136 2.972(14) . . ? As1 As2 4.459(2) . . ? As1 H111 2.4588(15) . . ? As1 H112a 2.9669(17) . . ? As1 H112e 3.0196(14) . . ? As1 H116a 2.944(2) . . ? As1 H116e 2.978(2) . . ? As1 H121 2.3631(17) . . ? As1 H122a 2.918(2) . . ? As1 H122e 2.809(2) . . ? As1 H126a 3.1308(18) . . ? As1 H126e 3.1164(16) . . ? As1 H131 2.3415(17) . . ? As1 H132a 3.0120(18) . . ? As1 H132e 2.9167(14) . . ? As1 H136a 3.1132(16) . . ? As1 H136e 3.0849(16) . . ? As1 H222a 3.9485(17) . . ? C111 C113 2.484(18) . . ? C111 C114 2.90(3) . . ? C111 C115 2.51(3) . . ? C111 H112a 2.005(12) . . ? C111 H112e 2.010(12) . . ? C111 H113a 2.719(11) . . ? C111 H115a 2.724(17) . . ? C111 H116a 2.052(16) . . ? C111 H116e 2.056(14) . . ? C112 C114 2.47(3) . . ? C112 C115 2.92(3) . . ? C112 C116 2.532(18) . . ? C112 H111 1.954(13) . . ? C112 H113a 2.001(14) . . ? C112 H113e 2.001(14) . . ? C112 H114a 2.68(2) . . ? C112 H116a 2.786(14) . . ? C112 H121 2.97(2) . . ? C113 C115 2.52(2) . . ? C113 C116 2.960(16) . . ? C113 H111 2.636(15) . . ? C113 H112a 2.002(16) . . ? C113 H112e 2.00(2) . . ? C113 H114a 2.04(2) . . ? C113 H114e 2.04(2) . . ? C113 H115a 2.726(15) . . ? C114 C116 2.52(2) . . ? C114 H112a 2.70(2) . . ? C114 H113a 2.04(2) . . ? C114 H113e 2.04(2) . . ? C114 H115a 2.046(15) . . ? C114 H115e 2.047(17) . . ? C114 H116a 2.753(14) . . ? C115 H111 2.69(2) . . ? C115 H113a 2.732(17) . . ? C115 H114a 2.044(16) . . ? C115 H114e 2.040(15) . . ? C115 H116a 2.055(16) . . ? C115 H116e 2.055(17) . . ? C116 H111 2.044(17) . . ? C116 H112a 2.764(12) . . ? C116 H114a 2.720(13) . . ? C116 H115a 2.041(14) . . ? C116 H115e 2.042(17) . . ? C121 C123 2.47(3) . . ? C121 C124 2.86(4) . . ? C121 C125 2.50(3) . . ? C121 H112e 2.970(18) . . ? C121 H122a 1.892(16) . . ? C121 H122e 1.892(15) . . ? C121 H123a 2.802(17) . . ? C121 H125a 2.830(15) . . ? C121 H126a 2.002(16) . . ? C121 H126e 2.004(14) . . ? C121 H131 2.900(12) . . ? C122 C124 2.51(3) . . ? C122 C125 2.88(2) . . ? C122 C126 2.46(2) . . ? C122 H121 1.90(2) . . ? C122 H123a 2.063(19) . . ? C122 H123e 2.05(3) . . ? C122 H124a 2.79(2) . . ? C122 H126a 2.812(17) . . ? C123 C125 2.44(3) . . ? C123 C126 2.90(3) . . ? C123 H121 2.62(3) . . ? C123 H122a 2.053(17) . . ? C123 H122e 2.04(2) . . ? C123 H124a 1.99(2) . . ? C123 H124e 1.98(2) . . ? C123 H125a 2.744(18) . . ? C124 C126 2.46(3) . . ? C124 H122a 2.81(2) . . ? C124 H123a 2.02(2) . . ? C124 H123e 1.99(2) . . ? C124 H125a 1.93(3) . . ? C124 H125e 1.90(2) . . ? C124 H126a 2.81(3) . . ? C125 H121 2.56(2) . . ? C125 H123a 2.763(18) . . ? C125 H124a 1.90(2) . . ? C125 H124e 1.89(2) . . ? C125 H126a 2.04(2) . . ? C125 H126e 2.02(3) . . ? C126 H121 1.810(14) . . ? C126 H122a 2.767(12) . . ? C126 H124a 2.747(18) . . ? C126 H125a 2.007(13) . . ? C126 H125e 2.010(17) . . ? C126 H136e 2.887(13) . . ? C131 C133 2.479(18) . . ? C131 C134 2.937(18) . . ? C131 C135 2.51(2) . . ? C131 H132a 2.011(17) . . ? C131 H132e 2.012(14) . . ? C131 H133a 2.681(11) . . ? C131 H135a 2.724(14) . . ? C131 H136a 2.023(15) . . ? C131 H136e 2.025(14) . . ? C132 C134 2.51(2) . . ? C132 C135 2.89(3) . . ? C132 C136 2.46(2) . . ? C132 H131 2.04(2) . . ? C132 H133a 2.027(15) . . ? C132 H133e 2.028(12) . . ? C132 H134a 2.727(15) . . ? C132 H136a 2.686(13) . . ? C133 C135 2.44(3) . . ? C133 C136 2.85(2) . . ? C133 H131 2.688(17) . . ? C133 H132a 2.037(17) . . ? C133 H132e 2.035(16) . . ? C133 H134a 2.03(2) . . ? C133 H134e 2.031(17) . . ? C133 H135a 2.65(2) . . ? C134 C136 2.461(18) . . ? C134 H132a 2.721(16) . . ? C134 H133a 2.021(19) . . ? C134 H133e 2.024(18) . . ? C134 H135a 1.99(2) . . ? C134 H135e 1.991(18) . . ? C134 H136a 2.691(13) . . ? C135 H131 2.663(18) . . ? C135 H133a 2.641(18) . . ? C135 H134a 2.01(2) . . ? C135 H134e 2.005(16) . . ? C135 H136a 2.01(2) . . ? C135 H136e 1.997(15) . . ? C136 H126a 2.955(16) . . ? C136 H131 1.965(16) . . ? C136 H132a 2.683(18) . . ? C136 H134a 2.699(14) . . ? C136 H135a 1.994(17) . . ? C136 H135e 1.995(14) . . ? As2 C212 2.983(14) . . ? As2 C216 2.82(2) . . ? As2 C222 2.843(13) . . ? As2 C226 2.858(12) . . ? As2 C232 2.861(15) . . ? As2 C236 2.975(17) . . ? As2 H122e 3.5802(17) . . ? As2 H211 2.3399(14) . . ? As2 H212a 3.1280(16) . . ? As2 H212e 3.1051(16) . . ? As2 H216a 2.9201(18) . . ? As2 H216e 2.8879(18) . . ? As2 H221 2.4442(13) . . ? As2 H222a 2.9183(15) . . ? As2 H222e 2.9713(19) . . ? As2 H226a 2.9408(18) . . ? As2 H226e 2.9988(15) . . ? As2 H231 2.3685(18) . . ? As2 H232a 3.0037(17) . . ? As2 H232e 2.9179(15) . . ? As2 H236a 3.1416(19) . . ? As2 H236e 3.0879(19) . . ? C211 C213 2.50(2) . . ? C211 C214 2.89(3) . . ? C211 C215 2.48(3) . . ? C211 H212a 2.043(12) . . ? C211 H212e 2.048(17) . . ? C211 H213a 2.776(15) . . ? C211 H215a 2.822(16) . . ? C211 H216a 1.89(2) . . ? C211 H216e 1.892(17) . . ? C212 C214 2.47(3) . . ? C212 C215 2.90(3) . . ? C212 C216 2.45(3) . . ? C212 H211 1.951(12) . . ? C212 H213a 1.992(13) . . ? C212 H213e 1.992(15) . . ? C212 H214a 2.763(19) . . ? C212 H216a 2.745(18) . . ? C212 H221 2.932(15) . . ? C213 C215 2.42(3) . . ? C213 C216 2.84(3) . . ? C213 H211 2.647(17) . . ? C213 H212a 2.022(17) . . ? C213 H212e 2.02(2) . . ? C213 H214a 1.92(3) . . ? C213 H214e 1.91(2) . . ? C213 H215a 2.763(18) . . ? C214 C216 2.51(3) . . ? C214 H212a 2.79(2) . . ? C214 H213a 1.92(3) . . ? C214 H213e 1.91(2) . . ? C214 H215a 1.984(17) . . ? C214 H215e 1.97(2) . . ? C214 H216a 2.83(2) . . ? C215 H211 2.68(2) . . ? C215 H213a 2.72(2) . . ? C215 H214a 1.971(15) . . ? C215 H214e 1.962(18) . . ? C215 H216a 2.036(16) . . ? C215 H216e 2.028(18) . . ? C216 H211 1.88(3) . . ? C216 H212a 2.771(16) . . ? C216 H214a 2.821(16) . . ? C216 H215a 2.049(16) . . ? C216 H215e 2.04(2) . . ? C221 C223 2.499(18) . . ? C221 C224 2.913(15) . . ? C221 C225 2.502(16) . . ? C221 H212a 2.966(12) . . ? C221 H222a 2.022(12) . . ? C221 H222e 2.028(15) . . ? C221 H223a 2.719(12) . . ? C221 H225a 2.709(10) . . ? C221 H226a 2.041(15) . . ? C221 H226e 2.047(15) . . ? C221 H236e 2.911(14) . . ? C222 C224 2.497(17) . . ? C222 C225 2.91(2) . . ? C222 C226 2.50(2) . . ? C222 H221 2.012(14) . . ? C222 H223a 2.044(12) . . ? C222 H223e 2.046(13) . . ? C222 H224a 2.700(13) . . ? C222 H226a 2.733(18) . . ? C222 H231 2.874(11) . . ? C223 C225 2.46(3) . . ? C223 C226 2.92(3) . . ? C223 H221 2.684(14) . . ? C223 H222a 2.046(13) . . ? C223 H222e 2.047(13) . . ? C223 H224a 2.02(2) . . ? C223 H224e 2.024(15) . . ? C223 H225a 2.653(17) . . ? C224 C226 2.49(2) . . ? C224 H222a 2.717(12) . . ? C224 H223a 2.023(18) . . ? C224 H223e 2.022(19) . . ? C224 H225a 1.998(16) . . ? C224 H225e 2.000(19) . . ? C224 H226a 2.714(16) . . ? C225 H221 2.684(14) . . ? C225 H223a 2.67(2) . . ? C225 H224a 1.998(17) . . ? C225 H224e 1.999(18) . . ? C225 H226a 2.053(16) . . ? C225 H226e 2.053(16) . . ? C226 H221 2.027(18) . . ? C226 H222a 2.725(16) . . ? C226 H224a 2.685(14) . . ? C226 H225a 2.051(13) . . ? C226 H225e 2.051(12) . . ? C231 C233 2.534(18) . . ? C231 C234 2.93(2) . . ? C231 C235 2.51(3) . . ? C231 H211 2.835(15) . . ? C231 H222e 2.811(10) . . ? C231 H232a 2.039(11) . . ? C231 H232e 2.042(11) . . ? C231 H233a 2.768(13) . . ? C231 H235a 2.707(17) . . ? C231 H236a 2.024(13) . . ? C231 H236e 2.025(13) . . ? C232 C234 2.50(3) . . ? C232 C235 2.91(3) . . ? C232 C236 2.469(18) . . ? C232 H133a 2.911(13) . 1_445 ? C232 H211 2.935(16) . . ? C232 H231 2.080(12) . . ? C232 H233a 2.052(17) . . ? C232 H233e 2.055(15) . . ? C232 H234a 2.717(17) . . ? C232 H236a 2.666(13) . . ? C233 C235 2.46(2) . . ? C233 C236 2.897(17) . . ? C233 H231 2.757(12) . . ? C233 H232a 2.06(2) . . ? C233 H232e 2.057(19) . . ? C233 H234a 1.982(16) . . ? C233 H234e 1.984(19) . . ? C233 H235a 2.681(15) . . ? C234 C236 2.486(19) . . ? C234 H232a 2.74(2) . . ? C234 H233a 1.985(17) . . ? C234 H233e 1.983(16) . . ? C234 H235a 2.013(14) . . ? C234 H235e 2.013(14) . . ? C234 H236a 2.686(16) . . ? C235 H231 2.629(18) . . ? C235 H233a 2.693(13) . . ? C235 H234a 2.004(14) . . ? C235 H234e 2.006(13) . . ? C235 H236a 2.05(2) . . ? C235 H236e 2.053(15) . . ? C236 H212e 2.965(16) . . ? C236 H231 1.956(14) . . ? C236 H232a 2.688(13) . . ? C236 H234a 2.685(12) . . ? C236 H235a 2.054(17) . . ? C236 H235e 2.057(17) . . ? H111 H112a 2.7232(7) . . ? H111 H112e 2.1978(8) . . ? H111 H113a 2.5218(7) . . ? H111 H115a 2.6048(7) . 2_565 ? H111 H115a 2.5635(7) . . ? H111 H116a 2.8034(6) . . ? H111 H116e 2.3163(7) . . ? H111 H126e 2.5269(8) . . ? H111 H136a 2.6310(9) . . ? H111 H136e 2.9603(11) . . ? H112a H112e 1.5514(3) . . ? H112a H113a 2.7598(8) . . ? H112a H113e 2.2457(5) . . ? H112a H114a 2.5636(7) . . ? H112a H116a 2.6840(11) . . ? H112a H124a 2.9334(10) . 1_455 ? H112e H113a 2.2488(5) . . ? H112e H113e 2.3122(7) . . ? H112e H121 2.3464(5) . . ? H112e H125a 2.9823(7) . 2 ? H112e H126e 2.5635(8) . . ? H113a H113e 1.5513(4) . . ? H113a H114a 2.7923(6) . . ? H113a H114e 2.2972(6) . . ? H113a H115a 2.5974(11) . . ? H113a H115a 2.9584(9) . 2_565 ? H113a H124e 2.6165(8) . 2 ? H113a H136a 2.5749(7) . 2_565 ? H113e H114a 2.2964(7) . . ? H113e H114e 2.3414(10) . . ? H113e H124a 2.6344(6) . 1_455 ? H113e H125e 2.6135(9) . 1_455 ? H114a H114e 1.5515(4) . . ? H114a H115a 2.7991(7) . . ? H114a H115e 2.3091(9) . . ? H114a H116a 2.6132(7) . . ? H114a H124a 2.9807(11) . 1_455 ? H114a H126a 2.6098(9) . 1_455 ? H114e H115a 2.3096(8) . . ? H114e H115e 2.3428(6) . . ? H114e H136e 2.7003(8) . 2_565 ? H115a H115e 1.5513(3) . . ? H115a H116a 2.8000(8) . . ? H115a H116e 2.2975(6) . . ? H115a H126e 2.7341(6) . 2_565 ? H115e H116a 2.2998(5) . . ? H115e H116e 2.3656(7) . . ? H115e H123a 2.7725(8) . 1_565 ? H115e H135a 2.5584(5) . 1_455 ? H116a H116e 1.5512(4) . . ? H116a H233a 2.8696(8) . 1_565 ? H116a H233e 2.8426(7) . 1_565 ? H116e H123a 2.4592(11) . 1_565 ? H116e H124e 2.8533(8) . 1_565 ? H116e H132a 2.4227(6) . . ? H116e H136a 2.4272(8) . . ? H121 H122a 2.6509(7) . . ? H121 H122e 2.1287(5) . . ? H121 H123a 2.6317(8) . . ? H121 H125a 2.5576(5) . . ? H121 H126a 2.6068(7) . . ? H121 H126e 2.0007(5) . . ? H122a H122e 1.5513(5) . . ? H122a H123a 2.7799(11) . . ? H122a H123e 2.2298(9) . . ? H122a H124a 2.7753(6) . . ? H122a H126a 2.8068(8) . . ? H122a H131 2.5327(11) . . ? H122e H123a 2.2344(7) . . ? H122e H123e 2.4151(6) . . ? H122e H231 2.4751(7) . . ? H122e H232e 2.5655(6) . . ? H123a H123e 1.5513(5) . . ? H123a H124a 2.7294(7) . . ? H123a H124e 2.1745(5) . . ? H123a H125a 2.7455(7) . . ? H123a H233a 2.6737(7) . . ? H123e H124a 2.1677(5) . . ? H123e H124e 2.3442(7) . . ? H123e H132a 2.7158(10) . 1_545 ? H123e H134a 2.4733(7) . 1_545 ? H123e H233a 2.8804(6) . . ? H124a H124e 1.5512(5) . . ? H124a H125a 2.6455(8) . . ? H124a H125e 2.0615(5) . . ? H124a H126a 2.7818(9) . . ? H124a H134a 2.7242(6) . 1_545 ? H124e H125a 2.0627(5) . . ? H124e H125e 2.2381(6) . . ? H124e H136a 2.8667(10) . 1_545 ? H125a H125a 2.5478(6) . 2 ? H125a H125e 1.5513(5) . . ? H125a H126a 2.7439(11) . . ? H125a H126e 2.7043(7) . 2 ? H125a H126e 2.1787(9) . . ? H125e H126a 2.1825(7) . . ? H125e H126e 2.3939(6) . . ? H126a H126e 1.5512(5) . . ? H126a H131 2.9485(8) . . ? H126a H136e 2.1322(9) . . ? H131 H132a 2.7891(8) . . ? H131 H132e 2.3178(5) . . ? H131 H133a 2.5450(8) . . ? H131 H135a 2.5404(7) . . ? H131 H136a 2.7323(6) . . ? H131 H136e 2.2010(6) . . ? H132a H132e 1.5513(3) . . ? H132a H133a 2.7866(9) . . ? H132a H133e 2.2956(7) . . ? H132a H134a 2.5969(7) . . ? H132a H136a 2.5660(7) . . ? H132a H233a 2.7634(7) . 1_565 ? H132e H133a 2.2933(8) . . ? H132e H133e 2.3263(9) . . ? H132e H222a 2.6945(7) . . ? H132e H224a 2.9940(7) . . ? H132e H226a 2.8584(8) . . ? H132e H234e 2.7418(7) . 1_565 ? H133a H133e 1.5513(5) . . ? H133a H134a 2.7827(6) . . ? H133a H134e 2.2836(6) . . ? H133a H135a 2.5025(7) . . ? H133a H224a 2.8004(8) . . ? H133a H232a 2.5184(7) . 1_665 ? H133a H232e 2.5923(9) . 1_665 ? H133a H233e 2.9545(8) . 1_665 ? H133e H134a 2.2883(6) . . ? H133e H134e 2.3308(5) . . ? H133e H235a 2.9250(7) . 1_565 ? H134a H134e 1.5513(5) . . ? H134a H135a 2.7583(8) . . ? H134a H135e 2.2514(5) . . ? H134a H136a 2.5838(8) . . ? H134e H135a 2.2459(9) . . ? H134e H135e 2.3101(6) . . ? H134e H232e 2.4685(6) . 1_665 ? H135a H135e 1.5512(3) . . ? H135a H136a 2.7516(9) . . ? H135a H136e 2.2383(6) . . ? H135e H136a 2.2379(8) . . ? H135e H136e 2.2951(9) . . ? H136a H136e 1.5513(5) . . ? H211 H212a 2.7241(7) . . ? H211 H212e 2.1724(5) . . ? H211 H213a 2.5852(7) . . ? H211 H215a 2.6919(8) . . ? H211 H216a 2.6394(10) . . ? H211 H216e 2.0827(5) . . ? H211 H224e 2.8692(11) . 1_445 ? H211 H232a 2.3181(6) . . ? H211 H236a 2.6758(7) . . ? H212a H212e 1.5513(7) . . ? H212a H213a 2.7424(9) . . ? H212a H213e 2.1945(5) . . ? H212a H214a 2.7572(8) . . ? H212a H216a 2.7408(6) . . ? H212a H221 2.5931(7) . . ? H212a H223a 2.9541(7) . 2_666 ? H212a H226e 2.3059(7) . . ? H212e H213a 2.1873(6) . . ? H212e H213a 2.7712(9) . 2_556 ? H212e H213e 2.3495(5) . . ? H212e H221 2.7086(7) . . ? H212e H224e 2.9154(8) . 2_666 ? H212e H225a 2.8991(8) . 2_666 ? H212e H236a 2.3264(6) . . ? H212e H236e 2.9323(6) . . ? H213a H213e 1.5513(5) . . ? H213a H214a 2.6619(10) . . ? H213a H214e 2.0844(5) . . ? H213a H215a 2.7367(6) . . ? H213a H224e 2.8037(9) . 1_445 ? H213a H236a 2.7527(7) . 2_556 ? H213e H214a 2.0859(5) . . ? H213e H214e 2.2515(8) . . ? H213e H223a 2.8986(9) . 2_666 ? H213e H224e 2.5692(7) . 2_666 ? H213e H234a 2.8135(8) . 2_556 ? H213e H236a 2.7508(7) . 2_556 ? H214a H214e 1.5513(6) . . ? H214a H215a 2.7036(7) . . ? H214a H215e 2.1288(5) . . ? H214a H216a 2.8274(8) . . ? H214a H226e 2.4932(5) . 2_566 ? H214e H215a 2.1319(6) . . ? H214e H215e 2.3435(5) . . ? H214e H225e 2.8520(7) . 2_566 ? H214e H226e 2.9658(10) . 2_566 ? H214e H235e 2.5907(7) . 2_556 ? H215a H215e 1.5513(7) . . ? H215a H216a 2.7597(8) . . ? H215a H216e 2.2040(5) . . ? H215a H225e 2.7992(11) . 1_445 ? H215a H235e 2.9259(10) . 1_455 ? H215e H216a 2.2001(6) . . ? H215e H216e 2.3999(5) . . ? H215e H223a 2.6261(10) . 1_455 ? H215e H236e 2.7826(10) . 1_455 ? H216a H216e 1.5512(5) . . ? H216a H226e 2.9929(10) . . ? H221 H222a 2.7745(7) . . ? H221 H222e 2.2774(5) . . ? H221 H223a 2.5563(9) . . ? H221 H225a 2.9291(8) . 2_666 ? H221 H225a 2.5422(9) . . ? H221 H226a 2.7890(9) . . ? H221 H226e 2.2926(7) . . ? H221 H236e 2.4224(10) . . ? H222a H222e 1.5513(5) . . ? H222a H223a 2.7992(7) . . ? H222a H223e 2.3038(8) . . ? H222a H224a 2.5759(10) . . ? H222a H226a 2.6131(6) . . ? H222e H223a 2.3035(6) . . ? H222e H223e 2.3529(8) . . ? H222e H231 2.2486(7) . . ? H222e H236e 2.5560(7) . . ? H223a H223e 1.5513(4) . . ? H223a H224a 2.7823(8) . . ? H223a H224e 2.2903(10) . . ? H223a H225a 2.5143(5) . . ? H223e H224a 2.2900(7) . . ? H223e H224e 2.3229(7) . . ? H223e H234a 2.4846(9) . 1_665 ? H224a H224e 1.5512(4) . . ? H224a H225a 2.7571(7) . . ? H224a H225e 2.2634(5) . . ? H224a H226a 2.5609(9) . . ? H224a H232a 2.8568(8) . 1_665 ? H224e H225a 2.2625(5) . . ? H224e H225e 2.2872(7) . . ? H225a H225e 1.5513(5) . . ? H225a H226a 2.8052(7) . . ? H225a H226e 2.3135(8) . . ? H225e H226a 2.3166(6) . . ? H225e H226e 2.3552(8) . . ? H225e H235e 2.7306(6) . 1_565 ? H226a H226e 1.5515(4) . . ? H226a H234e 2.5594(5) . 1_565 ? H226a H235e 2.5537(10) . 1_565 ? H231 H232a 2.8255(9) . . ? H231 H232e 2.3706(8) . . ? H231 H233a 2.6575(10) . . ? H231 H235a 2.4778(7) . . ? H231 H236a 2.7343(7) . . ? H231 H236e 2.2184(6) . . ? H232a H232e 1.5512(4) . . ? H232a H233a 2.8050(6) . . ? H232a H233e 2.2999(7) . . ? H232a H234a 2.6221(8) . . ? H232a H236a 2.5348(6) . . ? H232e H233a 2.2988(6) . . ? H232e H233e 2.3719(10) . . ? H233a H233e 1.5513(5) . . ? H233a H234a 2.7424(7) . . ? H233a H234e 2.2244(5) . . ? H233a H235a 2.5692(6) . . ? H233e H234a 2.2237(6) . . ? H233e H234e 2.2917(6) . . ? H234a H234e 1.5515(3) . . ? H234a H235a 2.7652(9) . . ? H234a H235e 2.2616(7) . . ? H234a H236a 2.5389(10) . . ? H234e H235a 2.2650(8) . . ? H234e H235e 2.3075(6) . . ? H235a H235e 1.5514(4) . . ? H235a H236a 2.8091(6) . . ? H235a H236e 2.3289(6) . . ? H235e H236a 2.3283(6) . . ? H235e H236e 2.3498(10) . . ? H236a H236e 1.5513(5) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC C Ag As1 114.7(6) . . . ? C Ag As2 124.2(6) . . . ? As1 Ag As2 120.86(8) . . . ? Ag C N 175(2) . . . ? Ag As1 C111 110.3(4) . . . ? Ag As1 C121 113.4(4) . . . ? Ag As1 C131 118.3(4) . . . ? C111 As1 C121 103.2(6) . . . ? C111 As1 C131 107.3(6) . . . ? C121 As1 C131 103.0(7) . . . ? As1 C111 C112 112.8(11) . . . ? As1 C111 C116 108.9(7) . . . ? As1 C111 H111 109.3(13) . . . ? C112 C111 C116 113.7(14) . . . ? C112 C111 H111 103.7(10) . . . ? C116 C111 H111 108.2(13) . . . ? C111 C112 C113 113.5(13) . . . ? C111 C112 H112a 108.2(11) . . . ? C111 C112 H112e 108.4(15) . . . ? C113 C112 H112a 109.0(16) . . . ? C113 C112 H112e 108.7(12) . . . ? H112a C112 H112e 108.9(15) . . . ? C112 C113 C114 110.9(12) . . . ? C112 C113 H113a 109.1(17) . . . ? C112 C113 H113e 109.1(15) . . . ? C114 C113 H113a 109.1(16) . . . ? C114 C113 H113e 109.0(17) . . . ? H113a C113 H113e 109.6(13) . . . ? C113 C114 C115 111.7(16) . . . ? C113 C114 H114a 108.8(18) . . . ? C113 C114 H114e 109.1(14) . . . ? C115 C114 H114a 108.9(13) . . . ? C115 C114 H114e 108.9(17) . . . ? H114a C114 H114e 110(2) . . . ? C114 C115 C116 111.1(14) . . . ? C114 C115 H115a 109.3(12) . . . ? C114 C115 H115e 109.3(18) . . . ? C116 C115 H115a 108.7(18) . . . ? C116 C115 H115e 108.7(12) . . . ? H115a C115 H115e 109.7(18) . . . ? C111 C116 C115 109.9(11) . . . ? C111 C116 H116a 109.2(13) . . . ? C111 C116 H116e 109.4(15) . . . ? C115 C116 H116a 109.7(16) . . . ? C115 C116 H116e 109.5(13) . . . ? H116a C116 H116e 109.1(11) . . . ? As1 C121 C122 111.8(12) . . . ? As1 C121 C126 119.7(12) . . . ? As1 C121 H121 102.9(15) . . . ? C122 C121 C126 117.9(18) . . . ? C122 C121 H121 107.1(14) . . . ? C126 C121 H121 93.5(11) . . . ? C121 C122 C123 114.6(14) . . . ? C121 C122 H122a 108.0(17) . . . ? C121 C122 H122e 107(2) . . . ? C123 C122 H122a 109(2) . . . ? C123 C122 H122e 107.0(17) . . . ? H122a C122 H122e 111.0(15) . . . ? C122 C123 C124 111.2(17) . . . ? C122 C123 H123a 110(2) . . . ? C122 C123 H123e 107.4(14) . . . ? C124 C123 H123a 110.6(15) . . . ? C124 C123 H123e 107(2) . . . ? H123a C123 H123e 111(2) . . . ? C123 C124 C125 115(3) . . . ? C123 C124 H124a 109.3(17) . . . ? C123 C124 H124e 105.6(18) . . . ? C125 C124 H124a 109(2) . . . ? C125 C124 H124e 105.1(17) . . . ? H124a C124 H124e 113(3) . . . ? C124 C125 C126 115.5(15) . . . ? C124 C125 H125a 110.1(18) . . . ? C124 C125 H125e 106(2) . . . ? C126 C125 H125a 108(2) . . . ? C126 C125 H125e 106.8(16) . . . ? H125a C125 H125e 110.6(16) . . . ? C121 C126 C125 113.4(13) . . . ? C121 C126 H126a 108.6(10) . . . ? C121 C126 H126e 108.8(16) . . . ? C125 C126 H126a 109.1(16) . . . ? C125 C126 H126e 108.1(11) . . . ? H126a C126 H126e 108.8(14) . . . ? As1 C131 C132 111.6(10) . . . ? As1 C131 C136 117.9(8) . . . ? As1 C131 H131 102.1(10) . . . ? C132 C131 C136 109.9(12) . . . ? C132 C131 H131 111.1(12) . . . ? C136 C131 H131 103.6(15) . . . ? C131 C132 C133 111.3(14) . . . ? C131 C132 H132a 109.0(12) . . . ? C131 C132 H132e 108.9(15) . . . ? C133 C132 H132a 109.4(15) . . . ? C133 C132 H132e 109.1(12) . . . ? H132a C132 H132e 109.2(17) . . . ? C132 C133 C134 112.2(12) . . . ? C132 C133 H133a 108.8(16) . . . ? C132 C133 H133e 108.6(17) . . . ? C134 C133 H133a 108.7(18) . . . ? C134 C133 H133e 108.7(17) . . . ? H133a C133 H133e 109.8(15) . . . ? C133 C134 C135 109.5(15) . . . ? C133 C134 H134a 109.4(18) . . . ? C133 C134 H134e 109.3(15) . . . ? C135 C134 H134a 110.0(16) . . . ? C135 C134 H134e 109.4(18) . . . ? H134a C134 H134e 109.2(17) . . . ? C134 C135 C136 112.5(17) . . . ? C134 C135 H135a 108.9(15) . . . ? C134 C135 H135e 108.2(18) . . . ? C136 C135 H135a 108.8(17) . . . ? C136 C135 H135e 108.2(15) . . . ? H135a C135 H135e 110(2) . . . ? C131 C136 C135 113.6(12) . . . ? C131 C136 H136a 108.4(16) . . . ? C131 C136 H136e 108.4(14) . . . ? C135 C136 H136a 109.0(15) . . . ? C135 C136 H136e 108.2(17) . . . ? H136a C136 H136e 109.1(13) . . . ? Ag As2 C211 111.6(5) . . . ? Ag As2 C221 117.6(4) . . . ? Ag As2 C231 115.6(4) . . . ? C211 As2 C221 106.5(5) . . . ? C211 As2 C231 103.3(7) . . . ? C221 As2 C231 100.6(6) . . . ? As2 C211 C212 116.9(11) . . . ? As2 C211 C216 113.9(12) . . . ? As2 C211 H211 101.0(12) . . . ? C212 C211 C216 115.0(15) . . . ? C212 C211 H211 101.2(14) . . . ? C216 C211 H211 106.1(14) . . . ? C211 C212 C213 111.5(13) . . . ? C211 C212 H212a 108.9(14) . . . ? C211 C212 H212e 109.2(14) . . . ? C213 C212 H212a 109.4(15) . . . ? C213 C212 H212e 108.6(16) . . . ? H212a C212 H212e 109.3(14) . . . ? C212 C213 C214 116.8(18) . . . ? C212 C213 H213a 107(2) . . . ? C212 C213 H213e 106.6(15) . . . ? C214 C213 H213a 108.8(17) . . . ? C214 C213 H213e 107(2) . . . ? H213a C213 H213e 110(2) . . . ? C213 C214 C215 115(2) . . . ? C213 C214 H214a 108.7(19) . . . ? C213 C214 H214e 107(2) . . . ? C215 C214 H214a 108(2) . . . ? C215 C214 H214e 106.7(17) . . . ? H214a C214 H214e 111(2) . . . ? C214 C215 C216 113.2(15) . . . ? C214 C215 H215a 109.2(18) . . . ? C214 C215 H215e 107.5(18) . . . ? C216 C215 H215a 109.1(17) . . . ? C216 C215 H215e 107.4(17) . . . ? H215a C215 H215e 110.5(17) . . . ? C211 C216 C215 116.3(17) . . . ? C211 C216 H216a 108.0(14) . . . ? C211 C216 H216e 107(2) . . . ? C215 C216 H216a 108(2) . . . ? C215 C216 H216e 106.4(13) . . . ? H216a C216 H216e 111(2) . . . ? As2 C221 C222 110.1(7) . . . ? As2 C221 C226 110.2(10) . . . ? As2 C221 H221 109.5(8) . . . ? C222 C221 C226 111.9(10) . . . ? C222 C221 H221 107.6(13) . . . ? C226 C221 H221 107.6(11) . . . ? C221 C222 C223 111.2(11) . . . ? C221 C222 H222a 108.9(15) . . . ? C221 C222 H222e 109.3(11) . . . ? C223 C222 H222a 109.2(11) . . . ? C223 C222 H222e 109.1(15) . . . ? H222a C222 H222e 109.1(12) . . . ? C222 C223 C224 111.2(15) . . . ? C222 C223 H223a 109.1(13) . . . ? C222 C223 H223e 109.1(13) . . . ? C224 C223 H223a 109.3(14) . . . ? C224 C223 H223e 109.0(14) . . . ? H223a C223 H223e 109.2(19) . . . ? C223 C224 C225 111.2(12) . . . ? C223 C224 H224a 109.3(14) . . . ? C223 C224 H224e 109.3(17) . . . ? C225 C224 H224a 108.8(17) . . . ? C225 C224 H224e 108.8(14) . . . ? H224a C224 H224e 109.4(14) . . . ? C224 C225 C226 111.7(12) . . . ? C224 C225 H225a 108.8(19) . . . ? C224 C225 H225e 108.9(14) . . . ? C226 C225 H225a 109.1(13) . . . ? C226 C225 H225e 109.1(18) . . . ? H225a C225 H225e 109.4(15) . . . ? C221 C226 C225 110.1(15) . . . ? C221 C226 H226a 109.4(12) . . . ? C221 C226 H226e 109.6(12) . . . ? C225 C226 H226a 109.4(12) . . . ? C225 C226 H226e 109.1(12) . . . ? H226a C226 H226e 109.3(19) . . . ? As2 C231 C232 109.9(11) . . . ? As2 C231 C236 118.0(9) . . . ? As2 C231 H231 103.3(9) . . . ? C232 C231 C236 109.6(11) . . . ? C232 C231 H231 112.3(11) . . . ? C236 C231 H231 103.5(13) . . . ? C231 C232 C233 111.8(13) . . . ? C231 C232 H232a 108.8(11) . . . ? C231 C232 H232e 109.1(12) . . . ? C233 C232 H232a 108.9(13) . . . ? C233 C232 H232e 109.1(12) . . . ? H232a C232 H232e 109.1(17) . . . ? C232 C233 C234 112.5(12) . . . ? C232 C233 H233a 108.8(13) . . . ? C232 C233 H233e 108.9(16) . . . ? C234 C233 H233a 108.8(17) . . . ? C234 C233 H233e 108.6(14) . . . ? H233a C233 H233e 109.2(14) . . . ? C233 C234 C235 112.7(12) . . . ? C233 C234 H234a 108.7(17) . . . ? C233 C234 H234e 108.8(14) . . . ? C235 C234 H234a 108.4(13) . . . ? C235 C234 H234e 108.5(17) . . . ? H234a C234 H234e 109.6(15) . . . ? C234 C235 C236 110.5(15) . . . ? C234 C235 H235a 109.0(12) . . . ? C234 C235 H235e 109.2(13) . . . ? C236 C235 H235a 109.2(13) . . . ? C236 C235 H235e 109.6(13) . . . ? H235a C235 H235e 109(2) . . . ? C231 C236 C235 111.4(11) . . . ? C231 C236 H236a 109.1(14) . . . ? C231 C236 H236e 109.3(12) . . . ? C235 C236 H236a 109.0(13) . . . ? C235 C236 H236e 109.0(15) . . . ? H236a C236 H236e 109.0(13) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min -11 _reflns_limit_k_max 10 _reflns_limit_l_min -28 _reflns_limit_l_max 27 _reflns_number_total 6527 #ActaC _reflns_number_observed 2861 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .839 _reflns_d_resolution_low 11.544 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 5.739 #=END data_ocnasc _audit_creation_date 97-11-27 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgNCO:As(C6H11)3 (1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 9.327(7) #ActaC _cell_length_b 9.816(2) #ActaC _cell_length_c 23.692(4) #ActaC _cell_angle_alpha 95.54(2) #ActaC _cell_angle_beta 96.52(3) #ActaC _cell_angle_gamma 117.41(4) #ActaC _cell_volume 1885.7(17) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting triclinic #ActaC _symmetry_space_group_name_H-M p_-1 #ActaC _symmetry_space_group_name_Hall -p_1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,-y,-z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.407 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 832 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 6447 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI .047 #ActaC _diffrn_reflns_limit_h_min -10 #ActaC _diffrn_reflns_limit_h_max 0 #ActaC _diffrn_reflns_limit_k_min -10 #ActaC _diffrn_reflns_limit_k_max 11 #ActaC _diffrn_reflns_limit_l_min -27 #ActaC _diffrn_reflns_limit_l_max 28 #ActaC _diffrn_reflns_theta_min 1.76 #ActaC _diffrn_reflns_theta_max 24.99 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 74 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 132 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 2 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 4 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 2 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 2 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag .02206(12) .34403(11) .25268(4) .0493(4) Uani ? ? As1 .14599(15) .40454(14) .16224(5) .0472(5) Uani ? ? C111 .0057(15) .4283(13) .0999(4) .048(5) Uani ? ? C112 -.1582(16) .2835(15) .0829(5) .064(6) Uani ? ? C113 -.2702(18) .302(2) .0361(6) .083(8) Uani ? ? C114 -.2948(19) .442(2) .0563(6) .084(8) Uani ? ? C115 -.1317(19) .5877(19) .0743(6) .081(8) Uani ? ? C116 -.0179(16) .5685(15) .1197(5) .060(6) Uani ? ? C121 .176(2) .2298(18) .1271(5) .084(8) Uani ? ? C122 .228(3) .163(2) .1679(8) .137(14) Uani ? ? C123A .198(5) -.007(4) .1343(16) .109(12) Uiso ? ? C124A .214(6) -.015(6) .075(2) .151(17) Uiso ? ? C123B .266(3) .035(3) .1495(9) .047(5) Uiso ? ? C124B .329(3) .045(3) .0953(10) .051(6) Uiso ? ? C125 .236(2) .091(2) .0462(7) .102(10) Uani ? ? C126 .218(2) .2318(16) .0690(6) .074(7) Uani ? ? C131 .3643(16) .5840(15) .1719(6) .065(7) Uani ? ? C132 .3957(17) .7048(17) .2196(6) .074(7) Uani ? ? C133 .5697(19) .840(2) .2318(7) .092(9) Uani ? ? C134 .624(2) .9064(18) .1790(8) .092(9) Uani ? ? C135 .588(2) .785(2) .1293(8) .101(10) Uani ? ? C136 .4156(18) .6530(16) .1172(6) .072(7) Uani ? ? As2 .13125(14) .26809(13) .34065(5) .0412(5) Uani ? ? C211 -.0146(15) .2123(16) .3982(5) .062(6) Uani ? ? C212 .0610(15) .2364(16) .4600(5) .062(6) Uani ? ? C213 -.064(2) .186(2) .4992(6) .101(10) Uani ? ? C214 -.192(2) .227(2) .4892(8) .118(12) Uani ? ? C215 -.2652(19) .207(2) .4284(7) .098(10) Uani ? ? C216 -.141(2) .260(3) .3884(7) .117(12) Uani ? ? C221 .3476(13) .4211(12) .3836(5) .044(5) Uani ? ? C222 .4805(15) .4429(15) .3468(6) .060(6) Uani ? ? C223 .6485(17) .5686(17) .3773(7) .080(8) Uani ? ? C224 .6528(16) .7207(16) .3957(7) .076(7) Uani ? ? C225 .5226(18) .7002(15) .4327(6) .074(7) Uani ? ? C226 .3527(15) .5748(14) .4009(6) .062(6) Uani ? ? C231 .1604(13) .0826(12) .3231(5) .046(5) Uani ? ? C232 .0033(15) -.0530(14) .2909(6) .063(6) Uani ? ? C233 .0269(17) -.1944(15) .2708(6) .073(7) Uani ? ? C234 .1030(17) -.2368(15) .3207(7) .074(7) Uani ? ? C235 .2592(17) -.1021(16) .3525(6) .069(7) Uani ? ? C236 .2341(16) .0379(14) .3739(5) .060(6) Uani ? ? N0 -.2420(14) .3276(12) .2489(4) .061(5) Uani ? ? C0 -.2816(15) .3695(14) .2343(5) .064(3) Uiso ? ? O0 -.363(3) .443(3) .2143(10) .252(10) Uiso ? ? H111 .05049 .44407 .06431 .06100 Uiso ? ? H112a -.14185 .19451 .07069 .07500 Uiso ? ? H112b -.20938 .26117 .11661 .07500 Uiso ? ? H113a -.22037 .31739 .00206 .09900 Uiso ? ? H113b -.37362 .20593 .02551 .09900 Uiso ? ? H114a -.36602 .45493 .02682 .09600 Uiso ? ? H114b -.35261 .42144 .08932 .09600 Uiso ? ? H115a -.08417 .60821 .04030 .10100 Uiso ? ? H115b -.15101 .67222 .08730 .10100 Uiso ? ? H116a .08954 .66363 .12929 .07400 Uiso ? ? H116b -.05892 .55711 .15604 .07400 Uiso ? ? H121 .07023 .13690 .10981 .10800 Uiso ? ? H122Aa .34552 .23775 .18693 .16000 Uiso ? ? H122Ab .16953 .14138 .19923 .16000 Uiso ? ? H123Aa .31568 -.00757 .14619 .12300 Uiso ? ? H123Ab .12582 -.08646 .13872 .12300 Uiso ? ? H124Aa .28241 -.05266 .06674 .22000 Uiso ? ? H124Ab .10003 -.09007 .06017 .22000 Uiso ? ? H125Aa .34713 .12761 .03918 .11500 Uiso ? ? H125Ab .16408 .04202 .00956 .11500 Uiso ? ? H126a .32108 .32712 .07020 .09600 Uiso ? ? H126b .13707 .24019 .04171 .09600 Uiso ? ? H122Ba .33187 .24487 .18988 .16000 Uiso ? ? H122Bb .15122 .13202 .19353 .16000 Uiso ? ? H123Ba .33469 .02706 .18135 .06100 Uiso ? ? H123Bb .15639 -.06506 .14720 .06100 Uiso ? ? H124Ba .44086 .11902 .09986 .07900 Uiso ? ? H124Bb .31722 -.05522 .07747 .07900 Uiso ? ? H125Ba .29714 .11276 .01454 .11500 Uiso ? ? H125Bb .13078 .00478 .03164 .11500 Uiso ? ? H131 .44594 .54805 .18245 .08000 Uiso ? ? H132a .32024 .74483 .21165 .09000 Uiso ? ? H132b .37111 .65866 .25469 .09000 Uiso ? ? H133a .58213 .92244 .26155 .11500 Uiso ? ? H133b .64635 .80469 .24808 .11500 Uiso ? ? H134a .57305 .96733 .16928 .11600 Uiso ? ? H134b .74439 .98042 .18806 .11600 Uiso ? ? H135a .61598 .83339 .09620 .12300 Uiso ? ? H135b .66447 .74294 .13790 .12300 Uiso ? ? H136a .34520 .69142 .10260 .09000 Uiso ? ? H136b .40878 .57392 .08760 .09000 Uiso ? ? H211 -.07166 .10064 .39303 .08500 Uiso ? ? H212a .12844 .18386 .46297 .07900 Uiso ? ? H212b .13825 .34672 .47269 .07900 Uiso ? ? H213a -.11645 .06953 .49333 .12400 Uiso ? ? H213b -.00979 .21927 .53858 .12400 Uiso ? ? H214a -.27779 .17493 .50972 .14000 Uiso ? ? H214b -.14456 .33850 .50292 .14000 Uiso ? ? H215a -.33763 .09243 .41427 .11500 Uiso ? ? H215b -.33761 .25106 .42362 .11500 Uiso ? ? H216a -.19583 .22855 .34877 .13400 Uiso ? ? H216b -.08986 .37528 .39542 .13400 Uiso ? ? H221 .37602 .38707 .41875 .05500 Uiso ? ? H222a .48083 .34545 .33559 .07500 Uiso ? ? H222b .45414 .47421 .31073 .07500 Uiso ? ? H223a .67814 .53063 .41153 .09700 Uiso ? ? H223b .73018 .57967 .35372 .09700 Uiso ? ? H224a .76203 .79661 .41678 .09100 Uiso ? ? H224b .63334 .76142 .36230 .09100 Uiso ? ? H225a .54927 .66728 .46889 .08900 Uiso ? ? H225b .52328 .79692 .44449 .08900 Uiso ? ? H226a .27078 .56166 .42580 .07800 Uiso ? ? H226b .32242 .61041 .36791 .07800 Uiso ? ? H231 .24327 .10649 .29798 .06000 Uiso ? ? H232a -.07856 -.08232 .31505 .07800 Uiso ? ? H232b -.04025 -.02139 .25764 .07800 Uiso ? ? H233a -.07448 -.28230 .25085 .09000 Uiso ? ? H233b .10039 -.16768 .24187 .09000 Uiso ? ? H234a .02658 -.27434 .34600 .09100 Uiso ? ? H234b .12306 -.32296 .30666 .09100 Uiso ? ? H235a .30586 -.13243 .38405 .08100 Uiso ? ? H235b .34002 -.06983 .32668 .08100 Uiso ? ? H236a .16307 .01159 .40168 .07800 Uiso ? ? H236b .33849 .12670 .39337 .07800 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag .0570(6) .0580(6) .0482(5) .0379(5) .0147(4) .0146(4) As1 .0597(8) .0573(7) .0435(6) .0410(6) .0167(6) .0139(5) C111 .069(8) .058(7) .034(6) .041(6) .018(5) .017(5) C112 .071(9) .070(9) .063(8) .043(8) .022(7) .004(7) C113 .070(10) .119(13) .066(9) .055(10) .004(7) -.001(9) C114 .087(11) .138(14) .069(9) .089(11) .012(8) .022(9) C115 .093(11) .110(12) .089(11) .082(10) .032(9) .035(9) C116 .072(9) .063(8) .068(8) .050(7) .020(7) .015(6) C121 .157(15) .104(12) .044(7) .107(12) .018(8) .010(7) C122 .29(3) .132(16) .103(13) .17(2) .110(16) .072(12) C125 .154(17) .125(14) .070(10) .106(14) .025(10) -.006(10) C126 .111(12) .068(9) .069(9) .058(9) .038(8) .019(7) C131 .068(9) .068(9) .072(9) .041(8) .017(7) .012(7) C132 .059(9) .084(10) .065(9) .025(8) .008(7) .003(8) C133 .064(10) .107(13) .091(12) .034(9) .001(8) .002(10) C134 .075(11) .074(10) .121(14) .031(9) .011(10) .016(10) C135 .096(13) .092(12) .124(15) .040(10) .062(11) .033(11) C136 .085(10) .071(9) .079(10) .045(8) .038(8) .024(8) As2 .0406(6) .0506(7) .0445(6) .0290(5) .0143(5) .0153(5) C211 .057(8) .097(10) .057(8) .048(8) .029(6) .038(7) C212 .059(8) .090(10) .045(7) .041(8) .016(6) .012(7) C213 .094(12) .167(18) .068(10) .070(13) .044(9) .052(11) C214 .130(16) .18(2) .114(14) .113(15) .089(13) .053(13) C215 .077(11) .170(17) .110(13) .094(12) .063(10) .061(12) C216 .100(13) .23(2) .098(12) .127(16) .063(11) .086(14) C221 .045(7) .043(6) .047(6) .025(5) .006(5) .003(5) C222 .047(7) .064(8) .078(9) .030(7) .031(7) .009(7) C223 .056(9) .075(10) .107(12) .033(8) .023(8) -.003(9) C224 .054(8) .057(8) .097(11) .012(7) .011(8) .004(8) C225 .085(10) .054(8) .085(10) .039(8) .017(8) -.003(7) C226 .056(8) .051(8) .080(9) .028(7) .013(7) .005(7) C231 .045(7) .044(6) .054(7) .024(6) .016(5) .010(5) C232 .053(8) .056(8) .081(9) .031(7) .006(7) .009(7) C233 .073(10) .058(8) .079(10) .033(8) -.002(8) -.010(7) C234 .066(9) .054(8) .111(12) .035(7) .027(8) .007(8) C235 .080(10) .067(9) .081(10) .053(8) .014(8) .011(7) C236 .070(9) .054(8) .069(8) .042(7) .009(7) .013(6) N0 .100(8) .067(7) .047(6) .062(7) .021(6) .024(5) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F_____unit_weight_atomblock_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type atomblock #ActaC _refine_ls_weighting_scheme unit #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 4083 #ActaC _refine_ls_number_parameters 368 #ActaC _refine_ls_number_restraints 2 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .089 #ActaC _refine_ls_R_factor_obs .06 #ActaC _refine_ls_wR_factor_all .084 #ActaC _refine_ls_wR_factor_obs .068 #ActaC _refine_ls_goodness_of_fit_all 2.865 #ActaC _refine_ls_goodness_of_fit_obs 2.939 #ActaC _refine_ls_shift/esd_max .113 #ActaC _refine_ls_shift/esd_mean .004 #ActaC _refine_diff_density_min -.978 #ActaC _refine_diff_density_max 1.319 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag As1 2.5410(17) . . ? Ag As2 2.5402(17) . . ? Ag N0 2.383(14) . . ? As1 C111 1.965(13) . . ? As1 C121 1.98(2) . . ? As1 C131 1.953(11) . . ? C111 C112 1.506(14) . . ? C111 C116 1.53(2) . . ? C111 H111 .977(11) . . ? C112 C113 1.52(2) . . ? C112 H112a .977(17) . . ? C112 H112b .968(14) . . ? C113 C114 1.53(3) . . ? C113 H113a .966(16) . . ? C113 H113b .971(13) . . ? C114 C115 1.510(18) . . ? C114 H114a .969(18) . . ? C114 H114b .985(16) . . ? C115 C116 1.51(2) . . ? C115 H115a .958(16) . . ? C115 H115b .96(2) . . ? C116 H116a .987(11) . . ? C116 H116b .977(14) . . ? C121 C122 1.38(3) . . ? C121 C126 1.47(2) . . ? C121 H121 .990(13) . . ? C122 C123A 1.66(5) . . ? C122 C123B 1.49(4) . . ? C122 H122Aa 1.01(2) . . ? C122 H122Ab .95(2) . . ? C122 H122Ba .973(19) . . ? C122 H122Bb .95(2) . . ? C123A C124A 1.44(6) . . ? C123A C123B .62(4) . . ? C123A C124B 1.54(5) . . ? C123A H123Aa 1.10(5) . . ? C123A H123Ab .79(3) . . ? C123A H123Ba 1.48(4) . . ? C123A H123Bb .65(4) . . ? C124A C123B 1.74(5) . . ? C124A C124B .99(5) . . ? C124A C125 1.25(6) . . ? C124A H124Aa .90(7) . . ? C124A H124Ab .97(4) . . ? C124A H124Bb 1.19(7) . . ? C124A H125Bb 1.29(6) . . ? C123B C124B 1.46(3) . . ? C123B H123Aa .76(3) . . ? C123B H123Ab 1.276(18) . . ? C123B H123Ba .97(3) . . ? C123B H123Bb 1.033(19) . . ? C124B C125 1.59(3) . . ? C124B H123Aa 1.35(2) . . ? C124B H124Aa 1.00(2) . . ? C124B H124Ba .94(2) . . ? C124B H124Bb .99(3) . . ? C125 C126 1.52(3) . . ? C125 H125Aa .97(2) . . ? C125 H125Ab .961(15) . . ? C125 H125Ba .974(18) . . ? C125 H125Bb .949(15) . . ? C126 H126a .982(13) . . ? C126 H126b .972(17) . . ? C131 C132 1.46(2) . . ? C131 C136 1.54(2) . . ? C131 H131 .994(18) . . ? C132 C133 1.520(18) . . ? C132 H132a .96(2) . . ? C132 H132b .984(15) . . ? C133 C134 1.50(3) . . ? C133 H133a .977(18) . . ? C133 H133b .98(2) . . ? C134 C135 1.48(3) . . ? C134 H134a .95(2) . . ? C134 H134b .997(14) . . ? C135 C136 1.503(19) . . ? C135 H135a .95(2) . . ? C135 H135b .99(2) . . ? C136 H136a .946(19) . . ? C136 H136b .968(16) . . ? As2 C211 1.972(13) . . ? As2 C221 1.952(9) . . ? As2 C231 1.974(14) . . ? C211 C212 1.498(17) . . ? C211 C216 1.46(3) . . ? C211 H211 .960(14) . . ? C212 C213 1.50(2) . . ? C212 H212a .981(18) . . ? C212 H212b .976(12) . . ? C213 C214 1.43(4) . . ? C213 H213a 1.00(2) . . ? C213 H213b .956(14) . . ? C214 C215 1.48(3) . . ? C214 H214a .95(2) . . ? C214 H214b .97(2) . . ? C215 C216 1.52(3) . . ? C215 H215a 1.003(17) . . ? C215 H215b .96(2) . . ? C216 H216a .963(16) . . ? C216 H216b .99(2) . . ? C221 C222 1.54(2) . . ? C221 C226 1.50(2) . . ? C221 H221 .979(12) . . ? C222 C223 1.514(15) . . ? C222 H222a .969(15) . . ? C222 H222b .979(14) . . ? C223 C224 1.50(2) . . ? C223 H223a .987(18) . . ? C223 H223b .968(17) . . ? C224 C225 1.53(2) . . ? C224 H224a .978(11) . . ? C224 H224b .956(17) . . ? C225 C226 1.532(16) . . ? C225 H225a .991(16) . . ? C225 H225b .960(17) . . ? C226 H226a .987(15) . . ? C226 H226b .952(15) . . ? C231 C232 1.502(13) . . ? C231 C236 1.52(2) . . ? C231 H231 .985(12) . . ? C232 C233 1.54(2) . . ? C232 H232a .959(14) . . ? C232 H232b .987(15) . . ? C233 C234 1.50(2) . . ? C233 H233a .965(11) . . ? C233 H233b .993(16) . . ? C234 C235 1.491(16) . . ? C234 H234a .950(16) . . ? C234 H234b .983(17) . . ? C235 C236 1.55(2) . . ? C235 H235a .963(16) . . ? C235 H235b .981(15) . . ? C236 H236a .954(14) . . ? C236 H236b .979(10) . . ? N0 C0 .75(2) . . ? C0 O0 1.34(3) . . ? H122Aa H122Ba .18780(9) . . ? H122Ab H122Bb .18374(8) . . ? H123Aa H123Ba .83507(13) . . ? H123Ab H123Bb .29918(12) . . ? H124Aa H124Bb .40084(19) . . ? H125Aa H125Ba .6622(2) . . ? H125Ab H125Bb .68774(11) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag C111 3.793(11) . . ? Ag C121 3.739(18) . . ? Ag C122 3.77(3) . . ? Ag C131 3.839(14) . . ? Ag C132 3.885(13) . . ? Ag C211 3.794(13) . . ? Ag C216 3.715(18) . . ? Ag C221 3.835(11) . . ? Ag C231 3.797(14) . . ? Ag C234 3.960(15) . 1_565 ? Ag C0 2.944(16) . . ? Ag H112b 3.4658(12) . . ? Ag H116b 3.4893(12) . . ? Ag H121 3.9562(12) . . ? Ag H122Ab 3.1435(15) . . ? Ag H122Ba 3.847(2) . . ? Ag H122Bb 3.1425(14) . . ? Ag H132a 3.9289(13) . . ? Ag H132b 3.2891(17) . . ? Ag H134b 3.3652(11) . 1_445 ? Ag H216a 3.1663(13) . . ? Ag H216b 3.6763(12) . . ? Ag H222b 3.664(3) . . ? Ag H226b 3.5040(12) . . ? Ag H231 3.9057(18) . . ? Ag H232b 3.3757(13) . . ? Ag H234b 3.0483(12) . 1_565 ? As1 C112 2.872(13) . . ? As1 C116 2.859(17) . . ? As1 C122 2.82(3) . . ? As1 C126 2.976(17) . . ? As1 C132 2.854(12) . . ? As1 C136 2.979(14) . . ? As1 As2 4.5535(19) . . ? As1 H111 2.5199(13) . . ? As1 H112a 2.9801(15) . . ? As1 H112b 2.955(2) . . ? As1 H116a 2.9795(17) . . ? As1 H116b 2.921(2) . . ? As1 H121 2.5309(14) . . ? As1 H122Aa 3.038(2) . . ? As1 H122Ab 2.8991(16) . . ? As1 H126a 3.1034(17) . . ? As1 H126b 3.1140(13) . . ? As1 H122Ba 2.887(2) . . ? As1 H122Bb 2.8641(16) . . ? As1 H131 2.445(2) . . ? As1 H132a 2.9973(13) . . ? As1 H132b 2.9167(11) . . ? As1 H136a 3.1505(13) . . ? As1 H136b 3.1143(17) . . ? C111 C113 2.501(18) . . ? C111 C114 2.94(2) . . ? C111 C115 2.51(3) . . ? C111 H112a 2.052(10) . . ? C111 H112b 2.037(11) . . ? C111 H113a 2.700(10) . . ? C111 H115a 2.718(14) . . ? C111 H116a 2.082(12) . . ? C111 H116b 2.071(14) . . ? C111 H126b 2.964(15) . . ? C112 C114 2.50(3) . . ? C112 C115 2.91(3) . . ? C112 C116 2.490(18) . . ? C112 H111 1.993(12) . . ? C112 H113a 2.041(14) . . ? C112 H113b 2.058(13) . . ? C112 H114b 2.725(18) . . ? C112 H116b 2.742(13) . . ? C113 C115 2.50(2) . . ? C113 C116 2.929(16) . . ? C113 H111 2.620(15) . . ? C113 H112a 2.08(2) . . ? C113 H112b 2.056(16) . . ? C113 H114a 2.09(2) . . ? C113 H114b 2.08(2) . . ? C113 H115a 2.677(16) . . ? C114 C116 2.505(19) . . ? C114 H112b 2.71(2) . . ? C114 H113a 2.07(2) . . ? C114 H113b 2.099(18) . . ? C114 H115a 2.002(14) . . ? C114 H115b 2.031(16) . . ? C114 H116b 2.778(14) . . ? C115 H111 2.68(2) . . ? C115 H113a 2.727(16) . . ? C115 H114a 2.068(14) . . ? C115 H114b 2.053(14) . . ? C115 H116a 2.072(16) . . ? C115 H116b 2.073(16) . . ? C115 H124Ab 2.977(15) . 1_565 ? C116 H111 2.054(16) . . ? C116 H112b 2.695(12) . . ? C116 H114b 2.736(13) . . ? C116 H115a 2.042(14) . . ? C116 H115b 2.065(17) . . ? C116 H123Ab 2.976(13) . 1_565 ? C121 C123A 2.45(5) . . ? C121 C124A 2.79(6) . . ? C121 C123B 2.49(4) . . ? C121 C124B 2.87(4) . . ? C121 C125 2.51(3) . . ? C121 H112a 2.96(2) . . ? C121 H122Aa 1.969(18) . . ? C121 H122Ab 1.986(15) . . ? C121 H123Ab 2.965(19) . . ? C121 H126a 2.008(15) . . ? C121 H126b 2.034(13) . . ? C121 H122Ba 1.903(17) . . ? C121 H122Bb 1.904(15) . . ? C121 H123Bb 2.91(2) . . ? C121 H125Bb 2.851(15) . . ? C122 C124A 2.63(6) . . ? C122 C124B 2.48(4) . . ? C122 C125 2.92(3) . . ? C122 C126 2.51(2) . . ? C122 H121 1.80(2) . . ? C122 H123Aa 2.22(3) . . ? C122 H123Ab 2.18(2) . . ? C122 H126a 2.93(2) . . ? C122 H123Ba 2.02(3) . . ? C122 H123Bb 2.01(2) . . ? C122 H124Ba 2.85(3) . . ? C123A C125 2.38(4) . . ? C123A C126 2.88(5) . . ? C123A H116a 2.89(4) . 1_545 ? C123A H121 2.31(5) . . ? C123A H122Aa 2.28(3) . . ? C123A H122Ab 2.14(4) . . ? C123A H124Aa 1.96(4) . . ? C123A H124Ab 1.80(3) . . ? C123A H125Aa 2.89(4) . . ? C123A H122Ba 2.36(4) . . ? C123A H122Bb 2.09(5) . . ? C123A H124Ba 2.32(4) . . ? C123A H124Bb 1.99(5) . . ? C123A H125Bb 2.47(4) . . ? C124A C126 2.43(6) . . ? C124A H121 2.56(7) . . ? C124A H123Aa 1.82(5) . . ? C124A H123Ab 1.85(5) . . ? C124A H125Aa 1.76(5) . . ? C124A H125Ab 1.78(5) . . ? C124A H123Ba 2.56(5) . . ? C124A H123Bb 1.90(5) . . ? C124A H124Ba 1.89(4) . . ? C124A H125Ba 1.98(5) . . ? C123B C125 2.57(3) . . ? C123B C126 2.98(3) . . ? C123B H121 2.58(3) . . ? C123B H122Aa 1.85(2) . . ? C123B H122Ab 2.04(3) . . ? C123B H124Aa 2.12(2) . . ? C123B H124Ab 2.32(2) . . ? C123B H125Aa 2.92(2) . . ? C123B H122Ba 1.96(2) . . ? C123B H122Bb 2.03(3) . . ? C123B H124Ba 2.03(2) . . ? C123B H124Bb 2.05(3) . . ? C123B H125Bb 2.86(2) . . ? C124B C126 2.57(4) . . ? C124B H121 2.98(3) . . ? C124B H122Aa 2.67(2) . . ? C124B H123Ab 2.18(2) . . ? C124B H124Ab 1.94(2) . . ? C124B H125Aa 1.61(2) . . ? C124B H125Ab 2.39(2) . . ? C124B H126a 2.91(3) . . ? C124B H122Ba 2.82(3) . . ? C124B H123Ba 2.06(2) . . ? C124B H123Bb 2.09(2) . . ? C124B H125Ba 2.12(2) . . ? C124B H125Bb 2.10(2) . . ? C125 H121 2.43(2) . . ? C125 H123Aa 2.796(19) . . ? C125 H123Ab 2.917(17) . . ? C125 H124Aa 1.75(2) . . ? C125 H124Ab 1.737(17) . . ? C125 H126a 2.06(2) . . ? C125 H126b 2.06(3) . . ? C125 H123Bb 2.949(17) . . ? C125 H124Ba 2.06(2) . . ? C125 H124Bb 2.07(2) . . ? C126 H121 1.730(15) . . ? C126 H122Aa 2.896(14) . . ? C126 H124Ab 2.804(15) . . ? C126 H125Aa 2.05(2) . . ? C126 H125Ab 2.044(15) . . ? C126 H122Ba 2.910(14) . . ? C126 H124Ba 2.83(2) . . ? C126 H125Ba 2.074(18) . . ? C126 H125Bb 2.049(14) . . ? C126 H136b 2.945(13) . . ? C131 C133 2.500(18) . . ? C131 C134 2.944(18) . . ? C131 C135 2.52(2) . . ? C131 H132a 1.987(17) . . ? C131 H132b 2.010(14) . . ? C131 H133b 2.791(11) . . ? C131 H135b 2.766(14) . . ? C131 H136a 2.069(15) . . ? C131 H136b 2.087(14) . . ? C132 C134 2.52(2) . . ? C132 C135 2.88(2) . . ? C132 C136 2.48(2) . . ? C132 H131 1.964(18) . . ? C132 H133a 2.086(12) . . ? C132 H133b 2.070(14) . . ? C132 H134a 2.814(15) . . ? C132 H136a 2.739(14) . . ? C133 C135 2.48(3) . . ? C133 C136 2.92(2) . . ? C133 H131 2.626(17) . . ? C133 H132a 2.043(16) . . ? C133 H132b 2.064(15) . . ? C133 H134a 2.03(2) . . ? C133 H134b 2.057(16) . . ? C133 H135b 2.729(19) . . ? C134 C136 2.512(18) . . ? C134 H132a 2.784(17) . . ? C134 H133a 2.044(19) . . ? C134 H133b 2.04(2) . . ? C134 H135a 2.002(18) . . ? C134 H135b 2.00(2) . . ? C134 H136a 2.764(14) . . ? C135 H131 2.621(18) . . ? C135 H133b 2.775(19) . . ? C135 H134a 2.01(2) . . ? C135 H134b 2.044(15) . . ? C135 H136a 2.005(18) . . ? C135 H136b 2.029(14) . . ? C136 H126a 2.957(15) . . ? C136 H131 2.001(16) . . ? C136 H132a 2.722(17) . . ? C136 H134a 2.807(13) . . ? C136 H135a 2.052(13) . . ? C136 H135b 2.044(15) . . ? As2 C212 2.988(13) . . ? As2 C216 2.87(2) . . ? As2 C222 2.876(12) . . ? As2 C226 2.854(11) . . ? As2 C232 2.871(13) . . ? As2 C236 2.969(17) . . ? As2 H122Ab 3.5744(13) . . ? As2 H122Bb 3.6668(13) . . ? As2 H211 2.4263(14) . . ? As2 H212a 3.0892(13) . . ? As2 H212b 3.1349(13) . . ? As2 H216a 2.924(3) . . ? As2 H216b 3.064(2) . . ? As2 H221 2.4837(15) . . ? As2 H222a 3.008(3) . . ? As2 H222b 2.969(2) . . ? As2 H226a 2.9826(12) . . ? As2 H226b 2.9480(13) . . ? As2 H231 2.4669(16) . . ? As2 H232a 3.0263(13) . . ? As2 H232b 2.9193(12) . . ? As2 H236a 3.1324(15) . . ? As2 H236b 3.079(2) . . ? C211 C213 2.50(2) . . ? C211 C214 2.89(3) . . ? C211 C215 2.50(3) . . ? C211 H212a 2.043(15) . . ? C211 H212b 2.033(11) . . ? C211 H213a 2.796(13) . . ? C211 H215a 2.773(14) . . ? C211 H216a 2.022(15) . . ? C211 H216b 2.025(18) . . ? C212 C214 2.50(3) . . ? C212 C215 2.92(2) . . ? C212 C216 2.50(3) . . ? C212 H211 1.858(11) . . ? C212 H213a 2.023(12) . . ? C212 H213b 2.041(13) . . ? C212 H214b 2.780(17) . . ? C212 H216b 2.804(17) . . ? C212 H221 2.951(13) . . ? C213 C215 2.47(3) . . ? C213 C216 2.89(3) . . ? C213 H211 2.555(16) . . ? C213 H212a 2.08(2) . . ? C213 H212b 2.039(16) . . ? C213 H214a 1.99(2) . . ? C213 H214b 1.96(3) . . ? C213 H215a 2.781(16) . . ? C214 C216 2.51(3) . . ? C214 H212b 2.84(2) . . ? C214 H213a 1.98(3) . . ? C214 H213b 1.99(2) . . ? C214 H215a 2.024(16) . . ? C214 H215b 2.05(2) . . ? C214 H216b 2.79(2) . . ? C215 H211 2.64(2) . . ? C215 H213a 2.78(2) . . ? C215 H214a 1.989(18) . . ? C215 H214b 1.956(15) . . ? C215 H216a 2.062(18) . . ? C215 H216b 2.018(16) . . ? C216 H211 1.96(3) . . ? C216 H212b 2.820(18) . . ? C216 H214b 2.756(18) . . ? C216 H215a 2.029(18) . . ? C216 H215b 2.07(2) . . ? C221 C223 2.528(18) . . ? C221 C224 2.963(14) . . ? C221 C225 2.522(15) . . ? C221 H212b 2.952(12) . . ? C221 H222a 2.098(14) . . ? C221 H222b 2.081(11) . . ? C221 H223a 2.729(12) . . ? C221 H225a 2.733(9) . . ? C221 H226a 2.054(14) . . ? C221 H226b 2.040(14) . . ? C221 H236b 2.884(13) . . ? C222 C224 2.509(17) . . ? C222 C225 2.93(2) . . ? C222 C226 2.49(2) . . ? C222 H221 2.054(14) . . ? C222 H223a 2.033(12) . . ? C222 H223b 2.061(12) . . ? C222 H224b 2.738(13) . . ? C222 H226b 2.714(17) . . ? C223 C225 2.49(3) . . ? C223 C226 2.90(2) . . ? C223 H221 2.708(14) . . ? C223 H222a 2.073(12) . . ? C223 H222b 2.038(14) . . ? C223 H224a 2.048(14) . . ? C223 H224b 2.023(18) . . ? C223 H225a 2.716(18) . . ? C224 C226 2.515(19) . . ? C224 H222b 2.725(12) . . ? C224 H223a 2.049(17) . . ? C224 H223b 2.060(18) . . ? C224 H225a 2.075(16) . . ? C224 H225b 2.083(18) . . ? C224 H226b 2.726(14) . . ? C225 H221 2.694(13) . . ? C225 H223a 2.71(2) . . ? C225 H224a 2.083(16) . . ? C225 H224b 2.054(16) . . ? C225 H226a 2.079(14) . . ? C225 H226b 2.047(14) . . ? C226 H221 2.030(16) . . ? C226 H222b 2.711(15) . . ? C226 H224b 2.738(13) . . ? C226 H225a 2.072(12) . . ? C226 H225b 2.085(10) . . ? C231 C233 2.522(17) . . ? C231 C234 2.92(2) . . ? C231 C235 2.50(2) . . ? C231 H211 2.928(13) . . ? C231 H222a 2.868(9) . . ? C231 H232a 2.037(10) . . ? C231 H232b 2.056(10) . . ? C231 H233b 2.762(12) . . ? C231 H235b 2.712(15) . . ? C231 H236a 2.052(12) . . ? C231 H236b 2.071(11) . . ? C232 C234 2.50(2) . . ? C232 C235 2.91(2) . . ? C232 C236 2.496(18) . . ? C232 H133b 2.957(13) . 1_445 ? C232 H231 2.032(11) . . ? C232 H233a 2.103(13) . . ? C232 H233b 2.089(16) . . ? C232 H234a 2.718(16) . . ? C232 H236a 2.725(13) . . ? C233 C235 2.48(2) . . ? C233 C236 2.949(16) . . ? C233 H231 2.657(12) . . ? C233 H232a 2.070(18) . . ? C233 H232b 2.100(18) . . ? C233 H234a 2.014(15) . . ? C233 H234b 2.048(18) . . ? C233 H235b 2.701(14) . . ? C234 C236 2.513(18) . . ? C234 H232a 2.745(18) . . ? C234 H233a 2.057(15) . . ? C234 H233b 2.049(16) . . ? C234 H235a 2.039(13) . . ? C234 H235b 2.035(12) . . ? C234 H236a 2.745(15) . . ? C235 H231 2.574(17) . . ? C235 H233b 2.718(14) . . ? C235 H234a 2.022(12) . . ? C235 H234b 2.047(12) . . ? C235 H236a 2.078(18) . . ? C235 H236b 2.102(14) . . ? C236 H212a 2.943(15) . . ? C236 H231 1.979(14) . . ? C236 H232a 2.726(13) . . ? C236 H234a 2.727(11) . . ? C236 H235a 2.091(17) . . ? C236 H235b 2.082(16) . . ? N0 O0 2.09(3) . . ? N0 H216a 2.706(11) . . ? O0 H114b 2.96(2) . . ? O0 H122Aa 2.49(2) . 1_455 ? O0 H122Ba 2.56(2) . 1_455 ? O0 H131 2.52(3) . 1_455 ? O0 H233a 2.756(18) . 1_565 ? H111 H112a 2.3084(6) . . ? H111 H112b 2.7818(12) . . ? H111 H113a 2.8856(5) . 2_565 ? H111 H113a 2.4517(14) . . ? H111 H115a 2.5248(8) . . ? H111 H115a 2.5659(4) . 2_565 ? H111 H116a 2.3784(4) . . ? H111 H116b 2.8419(6) . . ? H111 H126b 2.5146(6) . . ? H111 H136a 2.6716(13) . . ? H111 H136b 2.936(2) . . ? H112a H112b 1.5512(4) . . ? H112a H113a 2.3572(4) . . ? H112a H113b 2.3562(14) . . ? H112a H121 2.4097(13) . . ? H112a H125Ab 2.7683(4) . 2 ? H112a H126b 2.6137(18) . . ? H112b H113a 2.8210(4) . . ? H112b H113b 2.3573(6) . . ? H112b H114b 2.5715(8) . . ? H112b H116b 2.5896(6) . . ? H112b H124Ba 2.856(2) . 1_455 ? H113a H113b 1.5514(7) . . ? H113a H114a 2.3936(9) . . ? H113a H114b 2.8582(7) . . ? H113a H115a 2.913(2) . 2_565 ? H113a H115a 2.5464(5) . . ? H113a H124Aa 2.7070(5) . 2 ? H113a H124Bb 2.7433(5) . 2 ? H113a H136a 2.5926(5) . 2_565 ? H113b H114a 2.4095(5) . . ? H113b H114b 2.3942(4) . . ? H113b H124Aa 2.9547(5) . 2 ? H113b H125Aa 2.4240(18) . 1_455 ? H113b H124Ba 2.5393(8) . 1_455 ? H113b H124Bb 2.9545(4) . 2 ? H113b H125Ba 2.742(2) . 1_455 ? H114a H114b 1.5512(2) . . ? H114a H115a 2.3133(16) . . ? H114a H115b 2.3331(7) . . ? H114a H126a 2.9507(18) . 1_455 ? H114a H136b 2.6627(5) . 2_565 ? H114b H115a 2.7971(12) . . ? H114b H115b 2.3192(6) . . ? H114b H116b 2.6508(15) . . ? H114b H125Aa 2.9528(11) . 1_455 ? H114b H126a 2.709(2) . 1_455 ? H114b H124Ba 2.7519(6) . 1_455 ? H115a H115b 1.5514(4) . . ? H115a H116a 2.3574(7) . . ? H115a H116b 2.8379(5) . . ? H115a H124Ab 2.6090(6) . 1_565 ? H115a H126b 2.6925(4) . 2_565 ? H115b H116a 2.3903(15) . . ? H115b H116b 2.3658(4) . . ? H115b H123Ab 2.6190(11) . 1_565 ? H115b H124Ab 2.6346(10) . 1_565 ? H115b H123Bb 2.9063(12) . 1_565 ? H115b H135b 2.5078(11) . 1_455 ? H116a H116b 1.5513(7) . . ? H116a H123Aa 2.8839(7) . 1_565 ? H116a H123Ab 2.3011(5) . 1_565 ? H116a H123Bb 2.4195(5) . 1_565 ? H116a H132a 2.4979(10) . . ? H116a H136a 2.4366(17) . . ? H116a H233b 2.9661(4) . 1_565 ? H116b H233a 2.6744(3) . 1_565 ? H116b H233b 2.8632(5) . 1_565 ? H121 H122Aa 2.6751(14) . . ? H121 H122Ab 2.2015(4) . . ? H121 H123Ab 2.6078(5) . . ? H121 H124Ab 2.5618(4) . . ? H121 H125Ab 2.8408(5) . . ? H121 H126a 2.5799(11) . . ? H121 H126b 1.9955(3) . . ? H121 H122Ba 2.6185(12) . . ? H121 H122Bb 2.0539(3) . . ? H121 H123Bb 2.6467(5) . . ? H121 H125Bb 2.4247(4) . . ? H122Aa H122Ab 1.5512(10) . . ? H122Aa H123Aa 2.3835(5) . . ? H122Aa H123Ab 2.8972(6) . . ? H122Aa H126a 2.9965(4) . . ? H122Aa H122Bb 1.6582(11) . . ? H122Aa H123Ba 2.0141(4) . . ? H122Aa H123Bb 2.6623(6) . . ? H122Aa H124Ba 2.7038(5) . . ? H122Aa H131 2.7613(6) . . ? H122Ab H123Aa 2.7284(9) . . ? H122Ab H123Ab 2.3731(4) . . ? H122Ab H122Ba 1.4412(9) . . ? H122Ab H123Ba 2.3365(11) . . ? H122Ab H123Bb 2.2126(4) . . ? H122Ab H231 2.4639(4) . . ? H122Ab H232b 2.5416(8) . . ? H123Aa H123Ab 1.5514(12) . . ? H123Aa H124Aa 1.8480(3) . . ? H123Aa H124Ab 2.4708(9) . . ? H123Aa H125Aa 2.9554(4) . . ? H123Aa H122Ba 2.5218(5) . . ? H123Aa H122Bb 2.7418(10) . . ? H123Aa H123Bb 1.3286(10) . . ? H123Aa H124Ba 1.8249(4) . . ? H123Aa H124Bb 1.6535(3) . . ? H123Aa H134a 2.5288(17) . 1_545 ? H123Ab H124Aa 2.3194(7) . . ? H123Ab H124Ab 1.8438(3) . . ? H123Ab H122Ba 2.9488(6) . . ? H123Ab H122Bb 2.2948(4) . . ? H123Ab H123Ba 1.8423(11) . . ? H123Ab H124Bb 2.3573(10) . . ? H123Ab H125Bb 2.7690(4) . . ? H123Ab H233b 2.6454(4) . . ? H124Aa H124Ab 1.5513(12) . . ? H124Aa H125Aa 1.8031(3) . . ? H124Aa H125Ab 2.1829(6) . . ? H124Aa H123Ba 2.6760(4) . . ? H124Aa H123Bb 2.3350(6) . . ? H124Aa H124Ba 1.6816(5) . . ? H124Aa H125Ba 2.0990(3) . . ? H124Aa H125Bb 1.8887(9) . . ? H124Ab H125Aa 2.4610(10) . . ? H124Ab H125Ab 1.7961(2) . . ? H124Ab H126b 2.8265(8) . 2 ? H124Ab H123Bb 2.0311(3) . . ? H124Ab H124Ba 2.8537(18) . . ? H124Ab H124Bb 1.8802(15) . . ? H124Ab H125Ba 2.4515(7) . . ? H124Ab H125Bb 1.15149(17) . . ? H125Aa H125Ab 1.5513(10) . . ? H125Aa H126a 2.1529(4) . . ? H125Aa H126b 2.6591(14) . . ? H125Aa H124Ba 1.6261(4) . . ? H125Aa H124Bb 2.0081(3) . . ? H125Aa H125Bb 1.7872(12) . . ? H125Ab H125Ab 2.746(2) . 2 ? H125Ab H126a 2.6482(5) . . ? H125Ab H126b 2.1532(4) . . ? H125Ab H126b 2.9069(11) . 2 ? H125Ab H124Ba 2.9068(14) . . ? H125Ab H124Bb 2.5632(7) . . ? H125Ab H125Ba 1.0926(8) . . ? H125Ab H125Bb 2.621(2) . 2 ? H126a H126b 1.5513(10) . . ? H126a H124Ba 2.8486(7) . . ? H126a H125Ba 2.2761(4) . . ? H126a H125Bb 2.8105(6) . . ? H126a H131 2.9983(4) . . ? H126a H136b 2.1481(5) . . ? H126b H125Ba 2.4475(10) . . ? H126b H125Bb 2.7784(9) . 2 ? H126b H125Bb 2.2728(5) . . ? H122Ba H122Bb 1.5513(10) . . ? H122Ba H123Ba 2.1406(4) . . ? H122Ba H123Bb 2.7208(6) . . ? H122Ba H124Ba 2.8719(6) . . ? H122Ba H131 2.6922(6) . . ? H122Bb H123Ba 2.3980(12) . . ? H122Bb H123Bb 2.1534(3) . . ? H122Bb H231 2.5999(4) . . ? H122Bb H232b 2.5191(7) . . ? H123Ba H123Bb 1.5513(9) . . ? H123Ba H124Ba 2.3389(4) . . ? H123Ba H124Bb 2.4779(4) . . ? H123Ba H132a 2.8759(5) . 1_545 ? H123Ba H134a 2.5847(16) . 1_545 ? H123Ba H233b 2.8071(9) . . ? H123Bb H124Ba 2.8663(14) . . ? H123Bb H124Bb 2.3344(8) . . ? H123Bb H125Bb 2.8962(4) . . ? H123Bb H233b 2.5565(4) . . ? H124Ba H124Bb 1.5513(4) . . ? H124Ba H125Ba 2.2741(6) . . ? H124Ba H125Bb 2.7994(17) . . ? H124Ba H134a 2.8539(6) . 1_545 ? H124Bb H125Ba 2.3817(3) . . ? H124Bb H125Bb 2.2776(11) . . ? H124Bb H134a 2.9523(13) . 1_545 ? H124Bb H136a 2.7305(5) . 1_545 ? H125Ba H125Bb 1.5513(9) . . ? H125Ba H135a 2.8593(5) . 2_665 ? H125Bb H125Bb 2.6720(15) . 2 ? H131 H132a 2.7560(8) . . ? H131 H132b 2.2816(4) . . ? H131 H133b 2.5507(5) . . ? H131 H135b 2.4933(8) . . ? H131 H136a 2.7875(5) . . ? H131 H136b 2.2910(4) . . ? H132a H132b 1.5514(2) . . ? H132a H133a 2.3301(12) . . ? H132a H133b 2.829(2) . . ? H132a H134a 2.7490(10) . . ? H132a H136a 2.6441(4) . . ? H132a H233b 2.7002(14) . 1_565 ? H132a H234b 2.9992(9) . 1_565 ? H132b H133a 2.3997(7) . . ? H132b H133b 2.3273(16) . . ? H132b H222b 2.6762(5) . . ? H132b H226b 2.8195(5) . . ? H132b H234b 2.8088(16) . 1_565 ? H133a H133b 1.5512(4) . . ? H133a H134a 2.2712(4) . . ? H133a H134b 2.3755(7) . . ? H133a H235b 2.9005(15) . 1_565 ? H133b H134a 2.7914(4) . . ? H133b H134b 2.2695(3) . . ? H133b H135b 2.6643(4) . . ? H133b H224b 2.7869(5) . . ? H133b H232a 2.5390(14) . 1_665 ? H133b H232b 2.5866(18) . 1_665 ? H134a H134b 1.5514(12) . . ? H134a H135a 2.2560(3) . . ? H134a H135b 2.7727(6) . . ? H134a H136a 2.7312(6) . . ? H134b H135a 2.3375(3) . . ? H134b H135b 2.2507(4) . . ? H134b H232b 2.4575(11) . 1_665 ? H135a H135b 1.5513(2) . . ? H135a H136a 2.2871(16) . . ? H135a H136b 2.3541(7) . . ? H135b H136a 2.791(2) . . ? H135b H136b 2.2781(12) . . ? H136a H136b 1.5514(4) . . ? H211 H212a 2.1281(9) . . ? H211 H212b 2.6751(5) . . ? H211 H213a 2.4826(4) . . ? H211 H215a 2.5536(18) . . ? H211 H216a 2.3097(7) . . ? H211 H216b 2.7738(6) . . ? H211 H224a 2.8088(6) . 1_445 ? H211 H232a 2.4226(3) . . ? H211 H236a 2.7008(16) . . ? H212a H212b 1.5513(3) . . ? H212a H213a 2.2722(14) . . ? H212a H213a 2.7456(5) . 2_556 ? H212a H213b 2.4102(7) . . ? H212a H221 2.6685(10) . . ? H212a H224a 2.8724(5) . 2_666 ? H212a H225a 2.8594(17) . 2_666 ? H212a H236a 2.2820(3) . . ? H212a H236b 2.9050(12) . . ? H212b H213a 2.8028(9) . . ? H212b H213b 2.2771(5) . . ? H212b H214b 2.779(2) . . ? H212b H216b 2.7786(12) . . ? H212b H221 2.5770(14) . . ? H212b H223a 2.8817(6) . 2_666 ? H212b H226a 2.3615(4) . . ? H213a H213b 1.5514(3) . . ? H213a H214a 2.2303(10) . . ? H213a H214b 2.7616(5) . . ? H213a H215a 2.7287(11) . . ? H213a H224a 2.7478(5) . 1_445 ? H213a H236a 2.7054(4) . 2_556 ? H213b H214a 2.3362(18) . . ? H213b H214b 2.2289(8) . . ? H213b H223a 2.9343(15) . 2_666 ? H213b H224a 2.5082(16) . 2_666 ? H213b H234a 2.7720(5) . 2_556 ? H213b H236a 2.6978(4) . 2_556 ? H214a H214b 1.5513(4) . . ? H214a H215a 2.2416(4) . . ? H214a H215b 2.3346(3) . . ? H214a H225b 2.7541(16) . 2_566 ? H214a H226a 2.8431(5) . 2_566 ? H214a H235a 2.6132(4) . 2_556 ? H214b H215a 2.7650(5) . . ? H214b H215b 2.2374(8) . . ? H214b H216b 2.6798(4) . . ? H214b H226a 2.5284(7) . 2_566 ? H215a H215b 1.5514(3) . . ? H215a H216a 2.2764(5) . . ? H215a H216b 2.7956(8) . . ? H215a H225b 2.7851(5) . 1_445 ? H215a H235a 2.973(2) . 1_455 ? H215b H216a 2.3808(7) . . ? H215b H216b 2.2774(14) . . ? H215b H223a 2.7249(6) . 1_455 ? H215b H236b 2.660(2) . 1_455 ? H216a H216b 1.5513(3) . . ? H216b H226a 2.951(2) . . ? H221 H222a 2.3778(5) . . ? H221 H222b 2.8432(4) . . ? H221 H223a 2.5407(18) . . ? H221 H225a 2.5355(5) . . ? H221 H225a 2.8377(4) . 2_666 ? H221 H226a 2.3365(7) . . ? H221 H226b 2.8088(5) . . ? H221 H236b 2.4182(5) . . ? H222a H222b 1.5512(3) . . ? H222a H223a 2.3377(6) . . ? H222a H223b 2.3534(10) . . ? H222a H231 2.3597(8) . . ? H222a H236b 2.5697(4) . . ? H222b H223a 2.8144(9) . . ? H222b H223b 2.3419(16) . . ? H222b H224b 2.6014(5) . . ? H222b H226b 2.5832(8) . . ? H223a H223b 1.5512(2) . . ? H223a H224a 2.3406(5) . . ? H223a H224b 2.8175(5) . . ? H223a H225a 2.5679(7) . . ? H223b H224a 2.3573(4) . . ? H223b H224b 2.3442(6) . . ? H223b H234a 2.4995(18) . 1_665 ? H224a H224b 1.5513(5) . . ? H224a H225a 2.3692(10) . . ? H224a H225b 2.3933(16) . . ? H224b H225a 2.8424(4) . . ? H224b H225b 2.3705(5) . . ? H224b H226b 2.6063(19) . . ? H224b H232a 2.8366(15) . 1_665 ? H225a H225b 1.5513(3) . . ? H225a H226a 2.3618(17) . . ? H225a H226b 2.8314(9) . . ? H225b H226a 2.3735(10) . . ? H225b H226b 2.3626(6) . . ? H225b H235a 2.7332(12) . 1_565 ? H226a H226b 1.5512(2) . . ? H226b H234b 2.5848(11) . 1_565 ? H226b H235a 2.5938(5) . 1_565 ? H231 H232a 2.8119(18) . . ? H231 H232b 2.3707(17) . . ? H231 H233b 2.5280(5) . . ? H231 H235b 2.4079(6) . . ? H231 H236a 2.7715(4) . . ? H231 H236b 2.2872(4) . . ? H232a H232b 1.5512(2) . . ? H232a H233a 2.3820(3) . . ? H232a H233b 2.8562(10) . . ? H232a H234a 2.6187(6) . . ? H232a H236a 2.6102(11) . . ? H232b H233a 2.4172(5) . . ? H232b H233b 2.3800(9) . . ? H233a H233b 1.5514(9) . . ? H233a H234a 2.3221(4) . . ? H233a H234b 2.3512(11) . . ? H233b H234a 2.8067(4) . . ? H233b H234b 2.3237(3) . . ? H233b H235b 2.5665(11) . . ? H234a H234b 1.5512(5) . . ? H234a H235a 2.3285(16) . . ? H234a H235b 2.8042(16) . . ? H234a H236a 2.6177(5) . . ? H234b H235a 2.3363(5) . . ? H234b H235b 2.3278(7) . . ? H235a H235b 1.5510(2) . . ? H235a H236a 2.3859(9) . . ? H235a H236b 2.4031(5) . . ? H235b H236a 2.8506(10) . . ? H235b H236b 2.3791(3) . . ? H236a H236b 1.5513(9) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC As1 Ag As2 127.31(8) . . . ? As1 Ag N0 115.5(2) . . . ? As2 Ag N0 116.7(2) . . . ? Ag As1 C111 114.1(4) . . . ? Ag As1 C121 110.9(4) . . . ? Ag As1 C131 116.7(4) . . . ? C111 As1 C121 103.4(6) . . . ? C111 As1 C131 107.1(6) . . . ? C121 As1 C131 103.4(7) . . . ? As1 C111 C112 111.0(9) . . . ? As1 C111 C116 109.2(7) . . . ? As1 C111 H111 113.6(11) . . . ? C112 C111 C116 110.2(12) . . . ? C112 C111 H111 104.8(9) . . . ? C116 C111 H111 108.1(11) . . . ? C111 C112 C113 111.7(12) . . . ? C111 C112 H112a 109.6(14) . . . ? C111 C112 H112b 108.9(10) . . . ? C113 C112 H112a 111.0(12) . . . ? C113 C112 H112b 109.7(15) . . . ? H112a C112 H112b 105.8(14) . . . ? C112 C113 C114 110.2(12) . . . ? C112 C113 H113a 108.5(16) . . . ? C112 C113 H113b 109.7(16) . . . ? C114 C113 H113a 110.0(16) . . . ? C114 C113 H113b 112.0(17) . . . ? H113a C113 H113b 106.4(13) . . . ? C113 C114 C115 110.7(15) . . . ? C113 C114 H114a 111.2(13) . . . ? C113 C114 H114b 109.4(16) . . . ? C115 C114 H114a 111.3(16) . . . ? C115 C114 H114b 109.0(12) . . . ? H114a C114 H114b 105.1(18) . . . ? C114 C115 C116 112.1(14) . . . ? C114 C115 H115a 106.3(12) . . . ? C114 C115 H115b 108.7(17) . . . ? C116 C115 H115a 109.7(17) . . . ? C116 C115 H115b 111.7(12) . . . ? H115a C115 H115b 108.2(17) . . . ? C111 C116 C115 111.4(11) . . . ? C111 C116 H116a 109.8(14) . . . ? C111 C116 H116b 109.5(12) . . . ? C115 C116 H116a 110.4(13) . . . ? C115 C116 H116b 111.1(15) . . . ? H116a C116 H116b 104.4(11) . . . ? As1 C121 C122 112.5(12) . . . ? As1 C121 C126 118.2(13) . . . ? As1 C121 H121 112.4(17) . . . ? C122 C121 C126 123(2) . . . ? C122 C121 H121 97.4(15) . . . ? C126 C121 H121 87.0(10) . . . ? C121 C122 C123A 106.7(19) . . . ? C121 C122 C123B 120.2(17) . . . ? C121 C122 H122Aa 109.3(17) . . . ? C121 C122 H122Ab 115(3) . . . ? C121 C122 H122Ba 106.3(17) . . . ? C121 C122 H122Bb 108(3) . . . ? C123A C122 C123B 21.7(17) . . . ? C123A C122 H122Aa 115(3) . . . ? C123A C122 H122Ab 107(2) . . . ? C123A C122 H122Ba 125(3) . . . ? C123A C122 H122Bb 102(2) . . . ? C123B C122 H122Aa 94(2) . . . ? C123B C122 H122Ab 111(2) . . . ? C123B C122 H122Ba 104(3) . . . ? C123B C122 H122Bb 111(2) . . . ? H122Aa C122 H122Ab 104.1(16) . . . ? H122Aa C122 H122Ba 10.6(3) . . . ? H122Aa C122 H122Bb 114.9(17) . . . ? H122Ab C122 H122Ba 96.9(15) . . . ? H122Ab C122 H122Bb 11.1(3) . . . ? H122Ba C122 H122Bb 107.4(17) . . . ? C122 C123A C124A 116(4) . . . ? C122 C123A C123B 63(5) . . . ? C122 C123A C124B 101(2) . . . ? C122 C123A H123Aa 105(2) . . . ? C122 C123A H123Ab 122(4) . . . ? C122 C123A H123Ba 80.0(18) . . . ? C122 C123A H123Bb 113(5) . . . ? C124A C123A C123B 110(5) . . . ? C124A C123A C124B 39(2) . . . ? C124A C123A H123Aa 91(4) . . . ? C124A C123A H123Ab 109(4) . . . ? C124A C123A H123Ba 123(4) . . . ? C124A C123A H123Bb 127(4) . . . ? C123B C123A C124B 71(4) . . . ? C123B C123A H123Aa 42(4) . . . ? C123B C123A H123Ab 130(7) . . . ? C123B C123A H123Ba 27(4) . . . ? C123B C123A H123Bb 109(6) . . . ? C124B C123A H123Aa 59(2) . . . ? C124B C123A H123Ab 137(5) . . . ? C124B C123A H123Ba 86(2) . . . ? C124B C123A H123Bb 142(6) . . . ? H123Aa C123A H123Ab 109(5) . . . ? H123Aa C123A H123Ba 33.9(11) . . . ? H123Aa C123A H123Bb 95(5) . . . ? H123Ab C123A H123Ba 105(4) . . . ? H123Ab C123A H123Bb 21.5(10) . . . ? H123Ba C123A H123Bb 84(4) . . . ? C123A C124A C123B 19.4(16) . . . ? C123A C124A C124B 76(4) . . . ? C123A C124A C125 125(5) . . . ? C123A C124A H124Aa 112(5) . . . ? C123A C124A H124Ab 95(4) . . . ? C123A C124A H124Bb 98(4) . . . ? C123A C124A H125Bb 129(5) . . . ? C123B C124A C124B 57(3) . . . ? C123B C124A C125 118(3) . . . ? C123B C124A H124Aa 102(4) . . . ? C123B C124A H124Ab 115(4) . . . ? C123B C124A H124Bb 87(3) . . . ? C123B C124A H125Bb 140(5) . . . ? C124B C124A C125 90(4) . . . ? C124B C124A H124Aa 64(4) . . . ? C124B C124A H124Ab 168(7) . . . ? C124B C124A H124Bb 53(3) . . . ? C124B C124A H125Bb 133(5) . . . ? C125 C124A H124Aa 108(5) . . . ? C125 C124A H124Ab 103(5) . . . ? C125 C124A H124Bb 116(4) . . . ? C125 C124A H125Bb 44(2) . . . ? H124Aa C124A H124Ab 113(5) . . . ? H124Aa C124A H124Bb 15.0(12) . . . ? H124Aa C124A H125Bb 118(5) . . . ? H124Ab C124A H124Bb 121(5) . . . ? H124Ab C124A H125Bb 59(3) . . . ? H124Bb C124A H125Bb 132(4) . . . ? C122 C123B C123A 95(6) . . . ? C122 C123B C124A 109(3) . . . ? C122 C123B C124B 114(2) . . . ? C122 C123B H123Aa 159(2) . . . ? C122 C123B H123Ab 104(2) . . . ? C122 C123B H123Ba 109(2) . . . ? C122 C123B H123Bb 104(2) . . . ? C123A C123B C124A 51(4) . . . ? C123A C123B C124B 85(4) . . . ? C123A C123B H123Aa 106(6) . . . ? C123A C123B H123Ab 28(4) . . . ? C123A C123B H123Ba 137(5) . . . ? C123A C123B H123Bb 37(4) . . . ? C124A C123B C124B 34.6(19) . . . ? C124A C123B H123Aa 84(3) . . . ? C124A C123B H123Ab 73.7(17) . . . ? C124A C123B H123Ba 140(3) . . . ? C124A C123B H123Bb 82.0(18) . . . ? C124B C123B H123Aa 66(2) . . . ? C124B C123B H123Ab 105.3(15) . . . ? C124B C123B H123Ba 114(3) . . . ? C124B C123B H123Bb 112.5(18) . . . ? H123Aa C123B H123Ab 96(2) . . . ? H123Aa C123B H123Ba 56.2(18) . . . ? H123Aa C123B H123Bb 94(2) . . . ? H123Ab C123B H123Ba 110(2) . . . ? H123Ab C123B H123Bb 8.7(3) . . . ? H123Ba C123B H123Bb 102(2) . . . ? C123A C124B C124A 65(4) . . . ? C123A C124B C123B 23.5(15) . . . ? C123A C124B C125 99(2) . . . ? C123A C124B H123Aa 44.2(18) . . . ? C123A C124B H124Aa 99(2) . . . ? C123A C124B H124Ba 136(2) . . . ? C123A C124B H124Bb 102(2) . . . ? C124A C124B C123B 88(4) . . . ? C124A C124B C125 52(3) . . . ? C124A C124B H123Aa 101(3) . . . ? C124A C124B H124Aa 54(4) . . . ? C124A C124B H124Ba 155(4) . . . ? C124A C124B H124Bb 74(4) . . . ? C123B C124B C125 115(2) . . . ? C123B C124B H123Aa 31.1(13) . . . ? C123B C124B H124Aa 117(2) . . . ? C123B C124B H124Ba 112.9(19) . . . ? C123B C124B H124Bb 112(2) . . . ? C125 C124B H123Aa 143(2) . . . ? C125 C124B H124Aa 81.6(16) . . . ? C125 C124B H124Ba 106(2) . . . ? C125 C124B H124Bb 103.9(17) . . . ? H123Aa C124B H124Aa 102(2) . . . ? H123Aa C124B H124Ba 103.7(19) . . . ? H123Aa C124B H124Bb 88.3(19) . . . ? H124Aa C124B H124Ba 120(3) . . . ? H124Aa C124B H124Bb 23.3(6) . . . ? H124Ba C124B H124Bb 107(3) . . . ? C124A C125 C124B 38(2) . . . ? C124A C125 C126 122(3) . . . ? C124A C125 H125Aa 104(3) . . . ? C124A C125 H125Ab 106(2) . . . ? C124A C125 H125Ba 125(4) . . . ? C124A C125 H125Bb 71(2) . . . ? C124B C125 C126 111.4(14) . . . ? C124B C125 H125Aa 73.1(16) . . . ? C124B C125 H125Ab 137(2) . . . ? C124B C125 H125Ba 109(2) . . . ? C124B C125 H125Bb 108.8(17) . . . ? C126 C125 H125Aa 108.5(14) . . . ? C126 C125 H125Ab 109(2) . . . ? C126 C125 H125Ba 110.4(17) . . . ? C126 C125 H125Bb 110(2) . . . ? H125Aa C125 H125Ab 106.9(17) . . . ? H125Aa C125 H125Ba 39.8(8) . . . ? H125Aa C125 H125Bb 137(2) . . . ? H125Ab C125 H125Ba 68.7(11) . . . ? H125Ab C125 H125Bb 42.2(6) . . . ? H125Ba C125 H125Bb 107.5(14) . . . ? C121 C126 C125 113.6(14) . . . ? C121 C126 H126a 108.2(11) . . . ? C121 C126 H126b 111.0(18) . . . ? C125 C126 H126a 109.2(17) . . . ? C125 C126 H126b 109.4(12) . . . ? H126a C126 H126b 105.1(15) . . . ? As1 C131 C132 112.9(10) . . . ? As1 C131 C136 116.4(8) . . . ? As1 C131 H131 107.6(10) . . . ? C132 C131 C136 111.4(12) . . . ? C132 C131 H131 105.1(12) . . . ? C136 C131 H131 102.1(14) . . . ? C131 C132 C133 114.4(14) . . . ? C131 C132 H132a 108.9(12) . . . ? C131 C132 H132b 109.5(14) . . . ? C133 C132 H132a 108.8(15) . . . ? C133 C132 H132b 109.2(12) . . . ? H132a C132 H132b 105.8(15) . . . ? C132 C133 C134 112.9(12) . . . ? C132 C133 H133a 111.5(16) . . . ? C132 C133 H133b 109.7(16) . . . ? C134 C133 H133a 109.3(16) . . . ? C134 C133 H133b 108.3(16) . . . ? H133a C133 H133b 104.7(14) . . . ? C133 C134 C135 112.6(14) . . . ? C133 C134 H134a 109.3(18) . . . ? C133 C134 H134b 109.1(15) . . . ? C135 C134 H134a 109.9(16) . . . ? C135 C134 H134b 110.0(18) . . . ? H134a C134 H134b 105.6(15) . . . ? C134 C135 C136 115.0(16) . . . ? C134 C135 H135a 109.1(16) . . . ? C134 C135 H135b 106.7(15) . . . ? C136 C135 H135a 111.3(15) . . . ? C136 C135 H135b 108.4(16) . . . ? H135a C135 H135b 106(2) . . . ? C131 C136 C135 111.7(12) . . . ? C131 C136 H136a 110.2(15) . . . ? C131 C136 H136b 110.4(14) . . . ? C135 C136 H136a 107.7(15) . . . ? C135 C136 H136b 108.4(16) . . . ? H136a C136 H136b 108.2(13) . . . ? Ag As2 C211 113.9(5) . . . ? Ag As2 C221 116.6(4) . . . ? Ag As2 C231 113.9(3) . . . ? C211 As2 C221 105.5(5) . . . ? C211 As2 C231 103.4(6) . . . ? C221 As2 C231 102.0(5) . . . ? As2 C211 C212 118.3(9) . . . ? As2 C211 C216 112.4(11) . . . ? As2 C211 H211 106.5(11) . . . ? C212 C211 C216 115.2(14) . . . ? C212 C211 H211 95.7(12) . . . ? C216 C211 H211 106.0(12) . . . ? C211 C212 C213 113.0(11) . . . ? C211 C212 H212a 109.2(13) . . . ? C211 C212 H212b 108.7(13) . . . ? C213 C212 H212a 111.9(15) . . . ? C213 C212 H212b 108.7(13) . . . ? H212a C212 H212b 104.9(12) . . . ? C212 C213 C214 116.5(17) . . . ? C212 C213 H213a 106.0(18) . . . ? C212 C213 H213b 110.1(14) . . . ? C214 C213 H213a 107.6(15) . . . ? C214 C213 H213b 111(2) . . . ? H213a C213 H213b 105(2) . . . ? C213 C214 C215 116.2(19) . . . ? C213 C214 H214a 112(2) . . . ? C213 C214 H214b 107.9(16) . . . ? C215 C214 H214a 108.2(16) . . . ? C215 C214 H214b 104(2) . . . ? H214a C214 H214b 108(2) . . . ? C214 C215 C216 114.0(14) . . . ? C214 C215 H215a 108.0(18) . . . ? C214 C215 H215b 113(2) . . . ? C216 C215 H215a 105.5(17) . . . ? C216 C215 H215b 111(2) . . . ? H215a C215 H215b 104.4(14) . . . ? C211 C216 C215 114.1(18) . . . ? C211 C216 H216a 111(2) . . . ? C211 C216 H216b 109.8(14) . . . ? C215 C216 H216a 110.6(15) . . . ? C215 C216 H216b 105(2) . . . ? H216a C216 H216b 105(2) . . . ? As2 C221 C222 110.2(7) . . . ? As2 C221 C226 110.7(9) . . . ? As2 C221 H221 111.5(7) . . . ? C222 C221 C226 109.5(10) . . . ? C222 C221 H221 106.9(12) . . . ? C226 C221 H221 107.9(10) . . . ? C221 C222 C223 111.6(11) . . . ? C221 C222 H222a 111.1(11) . . . ? C221 C222 H222b 109.2(13) . . . ? C223 C222 H222a 111.3(14) . . . ? C223 C222 H222b 107.8(11) . . . ? H222a C222 H222b 105.5(12) . . . ? C222 C223 C224 113.0(14) . . . ? C222 C223 H223a 106.9(12) . . . ? C222 C223 H223b 110.3(13) . . . ? C224 C223 H223a 109.6(14) . . . ? C224 C223 H223b 111.7(13) . . . ? H223a C223 H223b 105.0(17) . . . ? C223 C224 C225 110.7(12) . . . ? C223 C224 H224a 110.0(16) . . . ? C223 C224 H224b 109.3(14) . . . ? C225 C224 H224a 110.5(13) . . . ? C225 C224 H224b 109.5(16) . . . ? H224a C224 H224b 106.7(13) . . . ? C224 C225 C226 110.5(11) . . . ? C224 C225 H225a 109.1(16) . . . ? C224 C225 H225b 111.7(12) . . . ? C226 C225 H225a 108.5(11) . . . ? C226 C225 H225b 111.5(16) . . . ? H225a C225 H225b 105.3(13) . . . ? C221 C226 C225 112.4(13) . . . ? C221 C226 H226a 109.5(11) . . . ? C221 C226 H226b 110.4(11) . . . ? C225 C226 H226a 109.3(12) . . . ? C225 C226 H226b 108.7(11) . . . ? H226a C226 H226b 106.3(15) . . . ? As2 C231 C232 110.7(10) . . . ? As2 C231 C236 115.8(8) . . . ? As2 C231 H231 108.3(8) . . . ? C232 C231 C236 111.4(10) . . . ? C232 C231 H231 107.8(10) . . . ? C236 C231 H231 102.3(12) . . . ? C231 C232 C233 111.9(12) . . . ? C231 C232 H232a 109.7(11) . . . ? C231 C232 H232b 109.7(11) . . . ? C233 C232 H232a 109.4(12) . . . ? C233 C232 H232b 110.3(12) . . . ? H232a C232 H232b 105.7(15) . . . ? C232 C233 C234 110.6(12) . . . ? C232 C233 H233a 111.9(15) . . . ? C232 C233 H233b 109.1(12) . . . ? C234 C233 H233a 111.3(13) . . . ? C234 C233 H233b 108.9(15) . . . ? H233a C233 H233b 104.8(13) . . . ? C233 C234 C235 112.2(12) . . . ? C233 C234 H234a 108.6(15) . . . ? C233 C234 H234b 109.4(13) . . . ? C235 C234 H234a 109.9(13) . . . ? C235 C234 H234b 109.9(15) . . . ? H234a C234 H234b 106.7(13) . . . ? C234 C235 C236 111.6(14) . . . ? C234 C235 H235a 110.5(13) . . . ? C234 C235 H235b 109.0(12) . . . ? C236 C235 H235a 110.8(12) . . . ? C236 C235 H235b 108.8(12) . . . ? H235a C235 H235b 105.8(16) . . . ? C231 C236 C235 109.4(10) . . . ? C231 C236 H236a 110.0(14) . . . ? C231 C236 H236b 110.1(11) . . . ? C235 C236 H236a 110.1(12) . . . ? C235 C236 H236b 110.6(14) . . . ? H236a C236 H236b 106.7(12) . . . ? Ag N0 C0 132.5(14) . . . ? N0 C0 O0 172(2) . . . ? C122 H122Aa H122Ba 72.0(16) . . . ? C122 H122Ab H122Bb 84.2(13) . . . ? C123A H123Aa C123B 33(2) . . . ? C123A H123Aa C124B 77(2) . . . ? C123A H123Aa H123Ba 99(2) . . . ? C123B H123Aa C124B 82(2) . . . ? C123B H123Aa H123Ba 74.4(16) . . . ? C124B H123Aa H123Ba 139.2(10) . . . ? C123A H123Ab C123B 22(3) . . . ? C123A H123Ab H123Bb 53(3) . . . ? C123B H123Ab H123Bb 31.6(10) . . . ? C124A H124Aa C124B 63(3) . . . ? C124A H124Aa H124Bb 129(3) . . . ? C124B H124Aa H124Bb 77.1(17) . . . ? C125 H125Aa H125Ba 70.4(9) . . . ? C125 H125Ab H125Bb 68.0(10) . . . ? C122 H122Ba H122Aa 97.4(18) . . . ? C122 H122Bb H122Ab 84.7(12) . . . ? C123A H123Ba C123B 16.5(19) . . . ? C123A H123Ba H123Aa 47.5(18) . . . ? C123B H123Ba H123Aa 49.4(16) . . . ? C123A H123Bb C123B 34(3) . . . ? C123A H123Bb H123Ab 106(3) . . . ? C123B H123Bb H123Ab 139.7(13) . . . ? C124A H124Bb C124B 53(2) . . . ? C124A H124Bb H124Aa 36(2) . . . ? C124B H124Bb H124Aa 79.7(15) . . . ? C125 H125Ba H125Aa 69.7(11) . . . ? C124A H125Bb C125 66(2) . . . ? C124A H125Bb H125Ab 124(2) . . . ? C125 H125Bb H125Ab 69.8(10) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min -11 _reflns_limit_k_max 10 _reflns_limit_l_min -28 _reflns_limit_l_max 27 _reflns_number_total 6447 #ActaC _reflns_number_observed 4083 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .841 _reflns_d_resolution_low 11.6 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 3.4635 #=END data_noascy _audit_creation_date 97-11-27 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgNO3:As(C6H11)3 (1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 9.199(2) #ActaC _cell_length_b 9.813(3) #ActaC _cell_length_c 23.844(5) #ActaC _cell_angle_alpha 95.08(2) #ActaC _cell_angle_beta 96.13(2) #ActaC _cell_angle_gamma 115.16(2) #ActaC _cell_volume 1915.5(9) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting triclinic #ActaC _symmetry_space_group_name_H-M ? #ActaC _symmetry_space_group_name_Hall -P_1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,-y,-z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.419 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 852 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 6717 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI 0 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 10 #ActaC _diffrn_reflns_limit_k_min -11 #ActaC _diffrn_reflns_limit_k_max 10 #ActaC _diffrn_reflns_limit_l_min -28 #ActaC _diffrn_reflns_limit_l_max 27 #ActaC _diffrn_reflns_theta_min 1.74 #ActaC _diffrn_reflns_theta_max 25. #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 72 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 132 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 2 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 4 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 2 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 6 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag .04152(5) .34973(4) .255320(16) .0563(2) Uani ? ? N -.2892(9) .3303(11) .2389(3) .112(4) Uani ? ? O1 -.1669(7) .4414(6) .2618(3) .121(3) Uani ? ? O2 -.2683(7) .2116(7) .2313(3) .135(4) Uani ? ? O3 -.4170(9) .3317(13) .2277(3) .255(8) Uani ? ? As1 .14520(7) .40753(6) .16224(2) .0555(2) Uani ? ? C111 -.0047(6) .4227(6) .1008(2) .058(2) Uani ? ? C112 -.1616(7) .2798(7) .0868(2) .075(3) Uani ? ? C113 -.2791(8) .2918(9) .0399(3) .104(4) Uani ? ? C114 -.3131(10) .4292(11) .0566(3) .108(5) Uani ? ? C115 -.1565(11) .5718(10) .0705(3) .105(4) Uani ? ? C116 -.0373(7) .5597(7) .1166(3) .077(3) Uani ? ? C121 .2030(10) .2517(9) .1296(3) .098(4) Uani ? ? C122A .129(3) .115(3) .1513(9) .090(10) Uani ? ? C122B .224(3) .154(3) .1674(11) .107(15) Uani ? ? C123 .2219(13) .0100(9) .1389(4) .130(6) Uani ? ? C124A .164(2) -.030(2) .0692(9) .095(9) Uani ? ? C124B .282(4) .008(4) .0881(14) .18(2) Uani ? ? C125 .2454(11) .1005(11) .0475(3) .124(5) Uani ? ? C126 .2045(8) .2285(7) .0675(3) .080(3) Uani ? ? C131 .3483(9) .5920(9) .1680(3) .119(4) Uani ? ? C132 .4275(11) .6684(10) .2188(3) .162(5) Uani ? ? C133 .5760(8) .8153(9) .2263(3) .107(4) Uani ? ? C134 .6421(12) .8585(11) .1736(4) .160(6) Uani ? ? C135 .5663(12) .7858(12) .1242(4) .172(6) Uani ? ? C136 .4113(8) .6421(7) .1154(2) .083(3) Uani ? ? As2 .14079(6) .27490(6) .34465(2) .0515(2) Uani ? ? C211 -.0066(7) .2285(9) .4020(3) .093(4) Uani ? ? C212 .0583(8) .2320(8) .4608(3) .086(3) Uani ? ? C213A -.052(5) .222(6) .5069(16) .12(2) Uani ? ? C213B -.078(6) .159(5) .4949(14) .102(17) Uani ? ? C214A -.225(3) .175(3) .4854(14) .109(13) Uani ? ? C214B -.171(4) .249(3) .4929(14) .109(16) Uani ? ? C215 -.2668(9) .2035(11) .4293(4) .123(5) Uani ? ? C216A -.163(3) .205(4) .3881(11) .134(15) Uani ? ? C216B -.123(3) .285(3) .3901(14) .118(15) Uani ? ? C221 .3544(6) .4216(5) .3858(2) .052(2) Uani ? ? C222 .4854(7) .4426(6) .3496(2) .071(3) Uani ? ? C223 .6517(7) .5619(7) .3788(3) .093(4) Uani ? ? C224 .6484(7) .7121(7) .3963(3) .088(3) Uani ? ? C225 .5220(8) .6936(7) .4342(3) .085(3) Uani ? ? C226 .3556(7) .5731(6) .4048(3) .075(3) Uani ? ? C231 .1721(7) .0903(6) .3268(2) .066(3) Uani ? ? C232 .0167(7) -.0401(6) .2949(3) .080(3) Uani ? ? C233 .0449(9) -.1769(7) .2737(3) .102(4) Uani ? ? C234 .1259(9) -.2236(7) .3202(3) .103(4) Uani ? ? C235 .2796(9) -.0939(7) .3512(3) .097(4) Uani ? ? C236 .2485(8) .0412(7) .3738(3) .080(3) Uani ? ? H111 .04594 .43670 .06743 .07890 Uiso ? ? H112a -.21078 .26120 .12008 .09690 Uiso ? ? H112e -.13870 .19699 .07448 .09690 Uiso ? ? H113a -.23159 .30591 .00593 .13530 Uiso ? ? H113e -.37758 .20198 .03322 .13530 Uiso ? ? H114a -.36835 .41192 .08870 .15150 Uiso ? ? H114e -.38181 .43727 .02542 .15150 Uiso ? ? H115a -.10902 .58977 .03696 .16230 Uiso ? ? H115e -.18019 .65275 .08325 .16230 Uiso ? ? H116a -.08067 .54964 .15122 .10830 Uiso ? ? H116e .06228 .64958 .12178 .10830 Uiso ? ? H121A .31756 .29821 .14264 .07400 Uiso ? ? H122Aa .01884 .06289 .13334 .11760 Uiso ? ? H122Ae .13402 .13721 .19113 .11760 Uiso ? ? H123Aa .33619 .06336 .14964 .09390 Uiso ? ? H123Ae .18214 -.07907 .15707 .09390 Uiso ? ? H124Aa .04961 -.06058 .06007 .12800 Uiso ? ? H124Ae .18878 -.10751 .05352 .12800 Uiso ? ? H125Aa .35894 .13286 .05843 .08250 Uiso ? ? H125Ae .21969 .07887 .00683 .08250 Uiso ? ? H126AaBe .09913 .20662 .04836 .10360 Uiso ? ? H126AeBa .28213 .32025 .05776 .10360 Uiso ? ? H121B .30825 .27937 .11899 .07400 Uiso ? ? H122Ba .13837 .12661 .19000 .15630 Uiso ? ? H122Be .32543 .20930 .19234 .15630 Uiso ? ? H123Ba .28606 -.01859 .16499 .09390 Uiso ? ? H123Be .11166 -.06583 .13329 .09390 Uiso ? ? H124Ba .22403 -.09581 .06949 .26990 Uiso ? ? H124Be .38943 .03985 .09579 .26990 Uiso ? ? H125Ba .34139 .14494 .03061 .08250 Uiso ? ? H125Be .15779 .03273 .01874 .08250 Uiso ? ? H131 .30657 .66688 .16589 .12010 Uiso ? ? H132a .46257 .59929 .23655 .15440 Uiso ? ? H132e .35389 .68402 .23938 .15440 Uiso ? ? H133a .54847 .89186 .24208 .11810 Uiso ? ? H133e .65822 .80977 .25281 .11810 Uiso ? ? H134a .74444 .85399 .17751 .15990 Uiso ? ? H134e .66011 .96082 .17291 .15990 Uiso ? ? H135a .54279 .85596 .10499 .17220 Uiso ? ? H135e .64125 .76100 .10667 .17220 Uiso ? ? H136a .42946 .56301 .09631 .10310 Uiso ? ? H136e .33091 .65755 .09169 .10310 Uiso ? ? H211A -.05735 .11861 .39328 .06300 Uiso ? ? H212Aa .15322 .32661 .47140 .05650 Uiso ? ? H212Ae .08967 .15109 .46160 .05650 Uiso ? ? H213Aa -.04759 .14397 .52811 .14760 Uiso ? ? H213Ae -.00927 .31432 .52950 .14760 Uiso ? ? H214Aa -.25967 .22818 .51173 .13150 Uiso ? ? H214Ae -.28224 .06849 .48575 .13150 Uiso ? ? H215Aa -.37385 .12791 .41483 .08560 Uiso ? ? H215Ae -.26682 .30096 .43398 .08560 Uiso ? ? H216Aa -.15908 .28070 .36530 .15810 Uiso ? ? H216Ae -.21773 .10690 .36412 .15810 Uiso ? ? H211B -.06770 .11893 .39507 .06300 Uiso ? ? H212Ba .12454 .33517 .47727 .05650 Uiso ? ? H212Be .12388 .17812 .46140 .05650 Uiso ? ? H213Ba -.14580 .05731 .47782 .15240 Uiso ? ? H213Be -.03517 .16270 .53284 .15240 Uiso ? ? H214Ba -.10129 .35510 .50043 .13220 Uiso ? ? H214Be -.24516 .22323 .51941 .13220 Uiso ? ? H215Ba -.31832 .09635 .41886 .08560 Uiso ? ? H215Be -.34623 .24173 .42561 .08560 Uiso ? ? H216Ba -.07050 .39352 .40329 .16980 Uiso ? ? H216Be -.16575 .26451 .35228 .16980 Uiso ? ? H221 .37743 .38190 .41897 .06770 Uiso ? ? H222a .45752 .47265 .31482 .08830 Uiso ? ? H222e .49008 .34767 .34144 .08830 Uiso ? ? H223a .68394 .52699 .41173 .10970 Uiso ? ? H223e .72760 .57506 .35321 .10970 Uiso ? ? H224a .62363 .75020 .36309 .10290 Uiso ? ? H224e .75247 .78269 .41638 .10290 Uiso ? ? H225a .55107 .66357 .46885 .10130 Uiso ? ? H225e .51697 .78817 .44254 .10130 Uiso ? ? H226a .32245 .60863 .37214 .09610 Uiso ? ? H226e .27952 .55876 .43052 .09610 Uiso ? ? H231 .25335 .12069 .30256 .08450 Uiso ? ? H232a -.06217 -.07014 .32004 .09660 Uiso ? ? H232e -.02421 -.00695 .26324 .09660 Uiso ? ? H233a .11233 -.15045 .24508 .12050 Uiso ? ? H233e -.05656 -.25996 .25806 .12050 Uiso ? ? H234a .05276 -.26195 .34654 .12820 Uiso ? ? H234e .15055 -.30199 .30421 .12820 Uiso ? ? H235a .35639 -.06172 .32566 .12820 Uiso ? ? H235e .32231 -.12741 .38224 .12820 Uiso ? ? H236a .17723 .01099 .40133 .10230 Uiso ? ? H236e .34858 .12342 .39135 .10230 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag .0627(3) .0609(3) .0491(2) .0296(2) .00849(18) .01396(17) N .086(5) .172(8) .083(4) .071(5) .003(3) -.021(5) O1 .116(4) .104(4) .151(5) .061(4) .022(4) -.001(4) O2 .104(4) .097(4) .164(6) .014(3) .017(4) -.017(4) O3 .148(6) .492(16) .179(7) .221(9) -.018(5) -.051(8) As1 .0643(3) .0609(3) .0469(3) .0313(3) .0120(2) .0120(2) C111 .069(3) .070(3) .048(3) .040(3) .018(3) .016(2) C112 .070(4) .085(4) .075(4) .042(3) .006(3) -.005(3) C113 .083(5) .149(7) .089(5) .068(5) .003(4) -.013(5) C114 .103(6) .173(8) .088(5) .099(6) .018(4) .025(5) C115 .132(7) .154(7) .094(5) .113(6) .042(5) .055(5) C116 .095(4) .077(4) .084(4) .055(4) .026(3) .028(3) C121 .150(7) .135(6) .065(4) .113(6) .022(4) .017(4) C122A .16(2) .064(10) .051(11) .056(14) .030(12) .009(8) C122B .19(3) .10(2) .081(16) .11(2) .038(15) .035(13) C123 .220(10) .101(6) .116(7) .107(7) .050(7) .029(5) C124A .148(16) .070(9) .094(12) .065(12) .054(12) .011(8) C124B .30(4) .19(3) .18(3) .20(3) .13(3) .11(2) C125 .136(7) .162(8) .097(6) .097(7) .020(5) -.027(6) C126 .092(4) .078(4) .073(4) .040(4) .026(3) .006(3) C131 .090(5) .131(6) .061(4) -.021(4) .021(4) .001(4) C132 .154(8) .135(7) .078(5) -.048(6) .014(5) .016(5) C133 .080(5) .112(6) .088(5) .010(4) -.008(4) .010(4) C134 .137(8) .136(8) .111(7) -.034(6) .035(6) .014(6) C135 .125(7) .168(9) .110(7) -.045(6) .050(6) .001(6) C136 .098(5) .079(4) .068(4) .031(4) .031(3) .018(3) As2 .0507(3) .0561(3) .0500(3) .0240(2) .0080(2) .0168(2) C211 .063(4) .152(6) .071(4) .045(4) .026(3) .048(4) C212 .080(4) .122(5) .060(4) .045(4) .018(3) .021(4) C213A .057(13) .22(5) .069(17) .03(2) .034(12) .02(2) C213B .12(3) .17(3) .048(13) .08(2) .035(14) .038(17) C214A .067(15) .15(2) .096(14) .028(16) .031(12) .005(18) C214B .11(3) .094(16) .101(17) .012(14) .07(2) .001(13) C215 .079(5) .174(8) .149(8) .074(5) .047(5) .064(7) C216A .040(8) .28(4) .082(12) .059(16) .016(8) .07(2) C216B .14(2) .17(2) .146(18) .12(2) .092(16) .096(16) C221 .057(3) .049(3) .055(3) .026(2) .009(2) .014(2) C222 .063(3) .065(3) .078(4) .021(3) .021(3) .002(3) C223 .053(4) .084(4) .124(6) .016(3) .020(4) -.002(4) C224 .065(4) .070(4) .105(5) .009(3) .004(4) .006(4) C225 .082(4) .062(4) .097(5) .023(3) .002(4) -.004(3) C226 .068(4) .066(4) .094(4) .032(3) .014(3) .006(3) C231 .071(4) .057(3) .072(4) .030(3) .001(3) .013(3) C232 .074(4) .062(4) .092(4) .026(3) -.010(3) .009(3) C233 .125(6) .066(4) .095(5) .032(4) -.016(4) .000(4) C234 .113(6) .066(4) .125(6) .042(4) -.001(5) .008(4) C235 .104(5) .078(4) .121(6) .057(4) -.009(4) .011(4) C236 .090(4) .071(4) .080(4) .041(3) -.009(3) .011(3) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 7920(481) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 5285 #ActaC _refine_ls_number_parameters 434 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .054 #ActaC _refine_ls_R_factor_obs .043 #ActaC _refine_ls_wR_factor_all .051 #ActaC _refine_ls_wR_factor_obs .05 #ActaC _refine_ls_goodness_of_fit_all 2.298 #ActaC _refine_ls_goodness_of_fit_obs 2.548 #ActaC _refine_ls_shift/esd_max .083 #ActaC _refine_ls_shift/esd_mean .006 #ActaC _refine_diff_density_min -.968 #ActaC _refine_diff_density_max .705 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag O1 2.452(8) . . ? Ag O2 2.553(6) . . ? Ag As1 2.5243(8) . . ? Ag As2 2.5185(8) . . ? N O1 1.213(8) . . ? N O2 1.259(13) . . ? N O3 1.184(14) . . ? As1 C111 1.962(6) . . ? As1 C121 1.948(10) . . ? As1 C131 1.953(6) . . ? C111 C112 1.501(6) . . ? C111 C116 1.522(10) . . ? C111 H111 .956(5) . . ? C112 C113 1.520(10) . . ? C112 H112a .948(6) . . ? C112 H112e .953(7) . . ? C113 C114 1.537(15) . . ? C113 H113a .953(7) . . ? C113 H113e .942(6) . . ? C114 C115 1.498(10) . . ? C114 H114a .951(8) . . ? C114 H114e .955(9) . . ? C115 C116 1.516(11) . . ? C115 H115a .946(8) . . ? C115 H115e .943(11) . . ? C116 H116a .950(6) . . ? C116 H116e .950(5) . . ? C121 C122A 1.40(3) . . ? C121 C122B 1.43(3) . . ? C121 C126 1.479(9) . . ? C121 H121A .955(8) . . ? C121 H121B .957(9) . . ? C122A C122B .83(3) . . ? C122A C123 1.63(3) . . ? C122A H122Aa .95(2) . . ? C122A H122Ae .95(2) . . ? C122A H122Ba .91(2) . . ? C122B C123 1.50(3) . . ? C122B H122Ae 1.02(3) . . ? C122B H122Ba .96(3) . . ? C122B H122Be .95(2) . . ? C123 C124A 1.65(2) . . ? C123 C124B 1.38(4) . . ? C123 H123Aa .946(10) . . ? C123 H123Ae .956(9) . . ? C123 H123Ba .952(11) . . ? C123 H123Be .955(9) . . ? C124A C124B 1.02(4) . . ? C124A C125 1.36(2) . . ? C124A H124Aa .96(2) . . ? C124A H124Ae .94(2) . . ? C124A H124Ba 1.01(3) . . ? C124A H125Be 1.41(2) . . ? C124B C125 1.49(4) . . ? C124B H123Aa 1.47(3) . . ? C124B H124Ae 1.25(3) . . ? C124B H125Aa 1.42(3) . . ? C124B H124Ba .96(3) . . ? C124B H124Be .90(3) . . ? C125 C126 1.511(14) . . ? C125 H125Aa .951(10) . . ? C125 H125Ae .956(8) . . ? C125 H125Ba .955(9) . . ? C125 H125Be .953(7) . . ? C126 H126AaBe .951(7) . . ? C126 H126AeBa .949(6) . . ? C126 H121B 1.379(6) . . ? C131 C132 1.323(9) . . ? C131 C136 1.473(9) . . ? C131 H131 .965(10) . . ? C132 C133 1.484(10) . . ? C132 H132a .975(11) . . ? C132 H132e .932(11) . . ? C133 C134 1.474(13) . . ? C133 H133a .949(9) . . ? C133 H133e .955(8) . . ? C134 C135 1.278(12) . . ? C134 H134a .956(12) . . ? C134 H134e .947(11) . . ? C135 C136 1.497(10) . . ? C135 H135a .945(12) . . ? C135 H135e .946(12) . . ? C136 H136a .949(8) . . ? C136 H136e .954(7) . . ? As2 C211 1.974(7) . . ? As2 C221 1.957(4) . . ? As2 C231 1.969(7) . . ? C211 C212 1.455(9) . . ? C211 C216A 1.35(3) . . ? C211 C216B 1.42(4) . . ? C211 H211A .967(8) . . ? C211 H211B .967(7) . . ? C212 C213A 1.55(4) . . ? C212 C213B 1.52(4) . . ? C212 H212Aa .954(5) . . ? C212 H212Ae .954(9) . . ? C212 H212Ba .951(6) . . ? C212 H212Be .956(9) . . ? C213A C213B .59(6) . . ? C213A C214A 1.48(5) . . ? C213A C214B 1.25(7) . . ? C213A H213Aa .96(6) . . ? C213A H213Ae .91(5) . . ? C213A H213Be .93(5) . . ? C213B C214A 1.42(7) . . ? C213B C214B 1.46(7) . . ? C213B H213Aa .86(4) . . ? C213B H213Ae 1.50(4) . . ? C213B H213Ba .95(4) . . ? C213B H213Be .94(4) . . ? C214A C214B .67(3) . . ? C214A C215 1.44(4) . . ? C214A H214Aa .95(4) . . ? C214A H214Ae .95(3) . . ? C214A H214Be .98(3) . . ? C214B C215 1.59(3) . . ? C214B H213Ae 1.48(3) . . ? C214B H214Aa .93(4) . . ? C214B H214Ba .95(2) . . ? C214B H214Be .95(4) . . ? C215 C216A 1.44(3) . . ? C215 C216B 1.66(3) . . ? C215 H215Aa .949(7) . . ? C215 H215Ae .953(11) . . ? C215 H215Ba .947(9) . . ? C215 H215Be .952(11) . . ? C216A C216B .71(4) . . ? C216A H216Aa .95(3) . . ? C216A H216Ae .97(3) . . ? C216A H211B 1.46(4) . . ? C216A H216Be 1.08(3) . . ? C216B H216Aa .64(3) . . ? C216B H216Ba .97(3) . . ? C216B H216Be .91(3) . . ? C221 C222 1.510(8) . . ? C221 C226 1.511(9) . . ? C221 H221 .954(5) . . ? C222 C223 1.516(7) . . ? C222 H222a .951(6) . . ? C222 H222e .955(7) . . ? C223 C224 1.510(11) . . ? C223 H223a .953(8) . . ? C223 H223e .951(7) . . ? C224 C225 1.509(10) . . ? C224 H224a .951(7) . . ? C224 H224e .952(5) . . ? C225 C226 1.522(7) . . ? C225 H225a .950(7) . . ? C225 H225e .953(7) . . ? C226 H226a .954(7) . . ? C226 H226e .952(7) . . ? C231 C232 1.516(6) . . ? C231 C236 1.483(9) . . ? C231 H231 .956(6) . . ? C232 C233 1.526(11) . . ? C232 H232a .957(7) . . ? C232 H232e .950(7) . . ? C233 C234 1.482(12) . . ? C233 H233a .950(8) . . ? C233 H233e .948(6) . . ? C234 C235 1.498(8) . . ? C234 H234a .951(8) . . ? C234 H234e .951(9) . . ? C235 C236 1.535(11) . . ? C235 H235a .951(8) . . ? C235 H235e .950(8) . . ? C236 H236a .954(7) . . ? C236 H236e .949(5) . . ? H121A H121B .56329(11) . . ? H122Ae H122Ba .12810(3) . . ? H123Aa H123Ba .8753(2) . . ? H123Ae H123Ba .87232(19) . . ? H123Ae H123Be .87446(13) . . ? H124Ae H124Ba .44443(7) . . ? H125Aa H125Ba .69830(13) . . ? H125Ae H125Be .66929(11) . . ? H211A H211B .10958(2) . . ? H212Aa H212Ba .34775(6) . . ? H212Ae H212Be .31461(7) . . ? H213Aa H213Be .18782(4) . . ? H214Aa H214Be .23577(3) . . ? H215Aa H215Ba .70377(13) . . ? H215Ae H215Be .70607(15) . . ? H216Aa H216Be .32302(6) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag N 2.947(9) . . ? Ag C111 3.828(5) . . ? Ag C121 3.712(8) . . ? Ag C122A 3.61(3) . . ? Ag C122B 3.70(3) . . ? Ag C131 3.793(7) . . ? Ag C132 3.853(8) . . ? Ag C211 3.803(7) . . ? Ag C216A 3.92(3) . . ? Ag C216B 3.69(3) . . ? Ag C221 3.800(5) . . ? Ag C231 3.709(7) . . ? Ag C232 3.939(7) . . ? Ag H112a 3.5680(7) . . ? Ag H116a 3.6625(7) . . ? Ag H122Aa 3.7877(8) . . ? Ag H122Ae 2.9389(7) . . ? Ag H122Ba 3.0601(7) . . ? Ag H122Be 3.8088(8) . . ? Ag H132a 3.7012(8) . . ? Ag H132e 3.4061(8) . . ? Ag H216Aa 3.3207(7) . . ? Ag H216Ae 3.9598(7) . . ? Ag H216Ba 3.8183(8) . . ? Ag H216Be 3.0997(6) . . ? Ag H222a 3.5672(9) . . ? Ag H226a 3.5382(6) . . ? Ag H231 3.7177(9) . . ? Ag H232e 3.3157(11) . . ? Ag H234e 3.1899(10) . 1_565 ? O1 O2 2.063(8) . . ? O1 O3 2.111(9) . . ? O1 H116a 2.990(6) . . ? O1 H216Be 2.888(7) . . ? O1 H223e 2.905(7) . 1_455 ? O1 H233e 2.677(6) . 1_565 ? O1 H234e 2.925(5) . 1_565 ? O2 O3 2.151(15) . . ? O2 H112a 2.804(7) . . ? O2 H133a 2.914(6) . 1_445 ? O2 H134e 2.500(6) . 1_445 ? O2 H216Be 2.866(6) . . ? O3 H121A 2.885(9) . 1_455 ? O3 H123Aa 2.949(8) . 1_455 ? O3 H122Be 2.177(7) . 1_455 ? O3 H222a 2.987(11) . 1_455 ? O3 H222e 2.941(8) . 1_455 ? As1 C112 2.878(5) . . ? As1 C116 2.875(8) . . ? As1 C122A 2.79(3) . . ? As1 C122B 2.89(3) . . ? As1 C126 2.976(7) . . ? As1 C132 2.847(7) . . ? As1 C136 2.964(6) . . ? As1 As2 4.6486(12) . . ? As1 H111 2.4336(7) . . ? As1 H112a 2.9730(8) . . ? As1 H112e 2.9912(6) . . ? As1 H116a 2.9568(9) . . ? As1 H116e 2.9906(10) . . ? As1 H121A 2.3235(8) . . ? As1 H122Aa 3.0557(11) . . ? As1 H122Ae 2.7620(10) . . ? As1 H126AaBe 3.0879(8) . . ? As1 H126AeBa 3.1202(8) . . ? As1 H121B 2.5689(8) . . ? As1 H122Ba 2.8681(10) . . ? As1 H122Be 3.1278(9) . . ? As1 H131 2.3257(8) . . ? As1 H132a 2.9727(7) . . ? As1 H132e 2.8919(7) . . ? As1 H136a 3.0898(7) . . ? As1 H136e 3.0900(8) . . ? C111 C113 2.503(8) . . ? C111 C114 2.948(12) . . ? C111 C115 2.515(13) . . ? C111 H112a 2.019(5) . . ? C111 H112e 2.021(5) . . ? C111 H113a 2.700(4) . . ? C111 H115a 2.720(6) . . ? C111 H116a 2.035(6) . . ? C111 H116e 2.039(5) . . ? C111 H126AaBe 2.912(6) . . ? C111 H131 2.984(4) . . ? C112 C114 2.513(14) . . ? C112 C115 2.907(13) . . ? C112 C116 2.483(8) . . ? C112 H111 2.011(5) . . ? C112 H113a 2.040(6) . . ? C112 H113e 2.039(6) . . ? C112 H114a 2.721(8) . . ? C112 H116a 2.699(6) . . ? C112 H126AaBe 2.988(7) . . ? C113 C115 2.488(12) . . ? C113 C116 2.917(8) . . ? C113 H111 2.682(7) . . ? C113 H112a 2.037(8) . . ? C113 H112e 2.036(9) . . ? C113 H114a 2.050(9) . . ? C113 H114e 2.052(10) . . ? C113 H115a 2.678(8) . . ? C114 C116 2.501(9) . . ? C114 H112a 2.711(11) . . ? C114 H113a 2.047(11) . . ? C114 H113e 2.054(10) . . ? C114 H115a 2.007(8) . . ? C114 H115e 2.004(9) . . ? C114 H116a 2.721(7) . . ? C115 H111 2.710(12) . . ? C115 H113a 2.681(9) . . ? C115 H114a 2.037(8) . . ? C115 H114e 2.035(7) . . ? C115 H116a 2.038(8) . . ? C115 H116e 2.032(8) . . ? C116 H111 2.036(7) . . ? C116 H112a 2.689(6) . . ? C116 H114a 2.731(6) . . ? C116 H115a 2.030(6) . . ? C116 H115e 2.029(8) . . ? C116 H131 2.942(6) . . ? C121 C123 2.478(14) . . ? C121 C124A 2.86(2) . . ? C121 C124B 2.90(4) . . ? C121 C125 2.515(13) . . ? C121 H122Aa 1.925(7) . . ? C121 H122Ae 1.925(7) . . ? C121 H123Aa 2.665(10) . . ? C121 H125Aa 2.808(9) . . ? C121 H126AaBe 1.988(6) . . ? C121 H126AeBa 1.992(7) . . ? C121 H122Ba 1.953(7) . . ? C121 H122Be 1.957(8) . . ? C121 H123Be 2.875(9) . . ? C122A C124A 2.45(3) . . ? C122A C124B 2.61(5) . . ? C122A C125 2.82(3) . . ? C122A C126 2.40(2) . . ? C122A H121A 1.94(2) . . ? C122A H123Aa 2.18(3) . . ? C122A H123Ae 2.17(3) . . ? C122A H124Aa 2.48(2) . . ? C122A H126AaBe 2.71(2) . . ? C122A H121B 2.04(2) . . ? C122A H122Be 1.77(2) . . ? C122A H123Ba 2.35(3) . . ? C122A H123Be 1.73(3) . . ? C122B C124A 2.68(3) . . ? C122B C124B 2.50(5) . . ? C122B C125 2.90(3) . . ? C122B C126 2.56(3) . . ? C122B H121A 1.52(3) . . ? C122B H122Aa 1.77(2) . . ? C122B H123Aa 1.68(3) . . ? C122B H123Ae 2.13(3) . . ? C122B H124Aa 2.97(2) . . ? C122B H121B 1.76(3) . . ? C122B H123Ba 2.00(3) . . ? C122B H123Be 2.00(3) . . ? C122B H124Be 2.85(3) . . ? C123 C125 2.421(13) . . ? C123 C126 2.898(12) . . ? C123 H121A 2.570(9) . . ? C123 H122Aa 2.136(13) . . ? C123 H122Ae 2.136(11) . . ? C123 H124Aa 2.174(9) . . ? C123 H124Ae 2.173(9) . . ? C123 H125Aa 2.522(9) . . ? C123 H121B 2.522(9) . . ? C123 H122Ba 2.021(11) . . ? C123 H122Be 2.018(8) . . ? C123 H124Ba 1.881(9) . . ? C123 H124Be 1.878(11) . . ? C123 H125Be 2.911(9) . . ? C124A C126 2.41(2) . . ? C124A H122Aa 2.49(2) . . ? C124A H123Aa 2.20(2) . . ? C124A H123Ae 2.19(2) . . ? C124A H125Aa 1.892(18) . . ? C124A H125Ae 1.90(2) . . ? C124A H126AaBe 2.71(3) . . ? C124A H121B 2.83(2) . . ? C124A H123Ba 2.40(2) . . ? C124A H123Be 1.67(2) . . ? C124A H124Be 1.90(2) . . ? C124A H125Ba 2.16(2) . . ? C124B C126 2.61(4) . . ? C124B H121A 2.89(4) . . ? C124B H122Aa 2.98(4) . . ? C124B H123Ae 2.04(3) . . ? C124B H124Aa 1.96(3) . . ? C124B H125Ae 2.21(3) . . ? C124B H121B 2.60(4) . . ? C124B H122Be 2.91(3) . . ? C124B H123Ba 1.87(3) . . ? C124B H123Be 1.91(3) . . ? C124B H125Ba 1.96(3) . . ? C124B H125Be 2.00(4) . . ? C125 H121A 2.675(9) . . ? C125 H123Aa 2.596(9) . . ? C125 H124Aa 1.900(8) . . ? C125 H124Ae 1.903(11) . . ? C125 H126AaBe 2.023(13) . . ? C125 H126AeBa 2.024(11) . . ? C125 H121B 2.172(9) . . ? C125 H123Be 2.789(9) . . ? C125 H124Ba 1.975(11) . . ? C125 H124Be 1.974(11) . . ? C126 H111 2.972(8) . . ? C126 H121A 1.881(6) . . ? C126 H122Aa 2.585(6) . . ? C126 H124Aa 2.555(6) . . ? C126 H125Aa 2.028(8) . . ? C126 H125Ae 2.028(7) . . ? C126 H125Ba 2.005(8) . . ? C126 H125Be 2.006(6) . . ? C131 C133 2.462(8) . . ? C131 C134 2.831(10) . . ? C131 C135 2.506(12) . . ? C131 H121A 2.778(9) . . ? C131 H132a 1.826(7) . . ? C131 H132e 1.841(7) . . ? C131 H133a 2.992(7) . . ? C131 H136a 1.981(7) . . ? C131 H136e 1.995(7) . . ? C132 C134 2.495(12) . . ? C132 C135 2.806(13) . . ? C132 C136 2.438(10) . . ? C132 H131 1.585(9) . . ? C132 H133a 1.983(8) . . ? C132 H133e 2.004(8) . . ? C133 C135 2.415(12) . . ? C133 C136 2.888(8) . . ? C133 H131 2.477(6) . . ? C133 H132a 1.976(8) . . ? C133 H132e 1.974(7) . . ? C133 H134a 1.966(8) . . ? C133 H134e 1.963(8) . . ? C133 H135a 2.957(8) . . ? C134 C136 2.441(9) . . ? C134 H131 2.825(9) . . ? C134 H133a 1.991(11) . . ? C134 H133e 1.995(10) . . ? C134 H135a 1.779(10) . . ? C134 H135e 1.783(10) . . ? C135 H131 2.530(10) . . ? C135 H133a 2.956(10) . . ? C135 H134a 1.795(9) . . ? C135 H134e 1.794(9) . . ? C135 H136a 2.007(9) . . ? C135 H136e 2.006(9) . . ? C136 H126AeBa 2.994(6) . . ? C136 H131 1.683(7) . . ? C136 H132a 2.972(6) . . ? C136 H134a 2.996(6) . . ? C136 H135a 1.982(6) . . ? C136 H135e 1.980(6) . . ? As2 C212 2.967(6) . . ? As2 C216A 2.91(3) . . ? As2 C216B 2.80(3) . . ? As2 C222 2.867(5) . . ? As2 C226 2.874(5) . . ? As2 C232 2.886(6) . . ? As2 C236 2.965(8) . . ? As2 H122Ae 3.7728(9) . . ? As2 H122Ba 3.8368(9) . . ? As2 H211A 2.3255(6) . . ? As2 H212Aa 3.0014(8) . . ? As2 H212Ae 3.1411(8) . . ? As2 H216Aa 2.8764(8) . . ? As2 H216Ae 3.1064(8) . . ? As2 H211B 2.4059(6) . . ? As2 H212Ba 3.1962(8) . . ? As2 H212Be 3.0183(8) . . ? As2 H216Ba 3.0501(8) . . ? As2 H216Be 2.8042(8) . . ? As2 H221 2.4257(6) . . ? As2 H222a 2.9395(7) . . ? As2 H222e 2.9919(9) . . ? As2 H226a 2.9461(10) . . ? As2 H226e 2.9981(8) . . ? As2 H231 2.3780(8) . . ? As2 H232a 3.0550(10) . . ? As2 H232e 2.9279(8) . . ? As2 H236a 3.1475(9) . . ? As2 H236e 3.0590(8) . . ? C211 C213A 2.58(4) . . ? C211 C213B 2.45(4) . . ? C211 C214A 2.90(3) . . ? C211 C214B 2.81(4) . . ? C211 C215 2.465(12) . . ? C211 H212Aa 1.955(5) . . ? C211 H212Ae 1.968(8) . . ? C211 H215Ae 2.926(8) . . ? C211 H216Aa 1.851(8) . . ? C211 H216Ae 1.864(5) . . ? C211 H212Ba 1.975(6) . . ? C211 H212Be 1.989(8) . . ? C211 H213Ba 2.633(7) . . ? C211 H214Ba 2.941(7) . . ? C211 H215Ba 2.691(6) . . ? C211 H216Ba 1.943(9) . . ? C211 H216Be 1.954(8) . . ? C212 C214A 2.57(3) . . ? C212 C214B 2.38(4) . . ? C212 C215 2.892(12) . . ? C212 C216A 2.43(3) . . ? C212 C216B 2.49(3) . . ? C212 H211A 1.808(5) . . ? C212 H213Aa 2.034(6) . . ? C212 H213Ae 2.034(7) . . ? C212 H216Ae 2.977(6) . . ? C212 H211B 1.800(5) . . ? C212 H213Ba 2.044(6) . . ? C212 H213Be 2.045(6) . . ? C212 H214Ba 2.472(8) . . ? C212 H216Ba 2.726(8) . . ? C212 H221 2.998(6) . . ? C213A C215 2.50(4) . . ? C213A C216A 2.87(5) . . ? C213A C216B 2.97(6) . . ? C213A H211A 2.79(4) . . ? C213A H212Aa 2.04(4) . . ? C213A H212Ae 2.07(5) . . ? C213A H214Aa 1.96(5) . . ? C213A H214Ae 1.99(4) . . ? C213A H215Ae 2.89(5) . . ? C213A H211B 2.73(4) . . ? C213A H212Ba 1.79(4) . . ? C213A H212Be 2.20(5) . . ? C213A H213Ba 1.52(5) . . ? C213A H214Ba 1.57(6) . . ? C213A H214Be 1.84(5) . . ? C213A H215Ba 2.80(4) . . ? C213B C215 2.41(5) . . ? C213B C216A 2.71(5) . . ? C213B C216B 2.95(5) . . ? C213B H211A 2.46(4) . . ? C213B H212Aa 2.23(4) . . ? C213B H212Ae 1.84(5) . . ? C213B H214Aa 2.11(6) . . ? C213B H214Ae 1.68(5) . . ? C213B H215Ae 2.98(5) . . ? C213B H211B 2.40(3) . . ? C213B H212Ba 2.05(4) . . ? C213B H212Be 2.05(5) . . ? C213B H214Ba 2.01(5) . . ? C213B H214Be 2.01(6) . . ? C213B H215Ba 2.51(4) . . ? C214A C216A 2.46(4) . . ? C214A C216B 2.69(5) . . ? C214A H211A 2.96(4) . . ? C214A H213Aa 1.98(3) . . ? C214A H213Ae 1.98(2) . . ? C214A H215Aa 1.94(3) . . ? C214A H215Ae 1.94(4) . . ? C214A H216Ae 2.92(3) . . ? C214A H211B 2.86(3) . . ? C214A H212Ba 2.96(3) . . ? C214A H213Ba 1.61(4) . . ? C214A H213Be 2.03(3) . . ? C214A H214Ba 1.62(3) . . ? C214A H215Ba 1.67(3) . . ? C214A H215Be 2.04(4) . . ? C214B C216A 2.51(4) . . ? C214B C216B 2.56(5) . . ? C214B H212Aa 2.86(4) . . ? C214B H213Aa 2.00(4) . . ? C214B H214Ae 1.60(2) . . ? C214B H215Aa 2.31(3) . . ? C214B H215Ae 1.81(4) . . ? C214B H211B 2.99(4) . . ? C214B H212Ba 2.56(4) . . ? C214B H213Ba 1.99(3) . . ? C214B H213Be 1.99(4) . . ? C214B H215Ba 2.12(3) . . ? C214B H215Be 2.12(4) . . ? C214B H216Ba 2.70(3) . . ? C215 H211A 2.596(10) . . ? C215 H213Ae 2.940(8) . . ? C215 H214Aa 1.950(10) . . ? C215 H214Ae 1.946(11) . . ? C215 H216Aa 1.942(9) . . ? C215 H216Ae 1.942(10) . . ? C215 H211B 2.491(11) . . ? C215 H213Ba 2.453(11) . . ? C215 H214Ba 2.117(8) . . ? C215 H214Be 2.121(10) . . ? C215 H216Ba 2.168(8) . . ? C215 H216Be 2.163(10) . . ? C216A H211A 1.54(4) . . ? C216A H214Ae 2.87(3) . . ? C216A H215Aa 1.96(2) . . ? C216A H215Ae 1.95(3) . . ? C216A H212Ba 2.93(2) . . ? C216A H213Ba 2.71(3) . . ? C216A H214Ba 2.82(3) . . ? C216A H215Ba 1.67(2) . . ? C216A H215Be 2.14(3) . . ? C216A H216Ba 1.66(3) . . ? C216B H211A 1.97(3) . . ? C216B H212Aa 2.88(3) . . ? C216B H215Aa 2.34(3) . . ? C216B H215Ae 1.82(3) . . ? C216B H216Ae 1.61(3) . . ? C216B H211B 1.91(3) . . ? C216B H212Ba 2.76(3) . . ? C216B H214Ba 2.62(3) . . ? C216B H215Ba 2.19(3) . . ? C216B H215Be 2.19(3) . . ? C221 C223 2.518(7) . . ? C221 C224 2.946(7) . . ? C221 C225 2.532(7) . . ? C221 H212Aa 2.852(5) . . ? C221 H222a 2.026(5) . . ? C221 H222e 2.030(6) . . ? C221 H223a 2.732(5) . . ? C221 H225a 2.753(4) . . ? C221 H226a 2.027(6) . . ? C221 H226e 2.028(6) . . ? C221 H236e 2.918(6) . . ? C222 C224 2.496(7) . . ? C222 C225 2.918(9) . . ? C222 C226 2.477(10) . . ? C222 H221 2.024(6) . . ? C222 H223a 2.033(5) . . ? C222 H223e 2.034(5) . . ? C222 H224a 2.704(5) . . ? C222 H226a 2.699(7) . . ? C222 H231 2.987(5) . . ? C223 C225 2.488(11) . . ? C223 C226 2.902(10) . . ? C223 H221 2.726(6) . . ? C223 H222a 2.033(6) . . ? C223 H222e 2.037(6) . . ? C223 H224a 2.032(8) . . ? C223 H224e 2.032(6) . . ? C223 H225a 2.701(8) . . ? C224 C226 2.490(8) . . ? C224 H222a 2.708(6) . . ? C224 H223a 2.034(8) . . ? C224 H223e 2.035(8) . . ? C224 H225a 2.034(7) . . ? C224 H225e 2.035(8) . . ? C224 H226a 2.700(6) . . ? C225 H221 2.738(6) . . ? C225 H223a 2.696(8) . . ? C225 H224a 2.030(7) . . ? C225 H224e 2.030(7) . . ? C225 H226a 2.039(6) . . ? C225 H226e 2.040(6) . . ? C226 H221 2.023(7) . . ? C226 H222a 2.702(7) . . ? C226 H224a 2.698(6) . . ? C226 H225a 2.041(5) . . ? C226 H225e 2.045(5) . . ? C231 C233 2.517(8) . . ? C231 C234 2.912(10) . . ? C231 C235 2.483(11) . . ? C231 H211A 2.860(6) . . ? C231 H211B 2.968(6) . . ? C231 H222e 2.898(5) . . ? C231 H232a 2.036(5) . . ? C231 H232e 2.040(5) . . ? C231 H233a 2.744(6) . . ? C231 H235a 2.693(7) . . ? C231 H236a 2.007(6) . . ? C231 H236e 2.010(6) . . ? C232 C234 2.493(12) . . ? C232 C235 2.906(11) . . ? C232 C236 2.481(8) . . ? C232 H133e 2.992(6) . 1_445 ? C232 H211A 2.999(7) . . ? C232 H231 2.051(5) . . ? C232 H233a 2.040(7) . . ? C232 H233e 2.045(6) . . ? C232 H234a 2.714(7) . . ? C232 H236a 2.687(6) . . ? C233 C235 2.474(10) . . ? C233 C236 2.918(8) . . ? C233 H231 2.698(6) . . ? C233 H232a 2.048(9) . . ? C233 H232e 2.047(9) . . ? C233 H234a 2.000(8) . . ? C233 H234e 2.000(9) . . ? C233 H235a 2.695(7) . . ? C234 C236 2.503(9) . . ? C234 H232a 2.734(9) . . ? C234 H233a 1.999(8) . . ? C234 H233e 2.001(8) . . ? C234 H235a 2.019(7) . . ? C234 H235e 2.019(7) . . ? C234 H236a 2.712(8) . . ? C235 H231 2.577(8) . . ? C235 H233a 2.696(7) . . ? C235 H234a 2.020(6) . . ? C235 H234e 2.021(6) . . ? C235 H236a 2.055(9) . . ? C235 H236e 2.055(7) . . ? C236 H212Be 2.968(7) . . ? C236 H231 1.928(6) . . ? C236 H232a 2.706(6) . . ? C236 H234a 2.714(5) . . ? C236 H235a 2.052(8) . . ? C236 H235e 2.055(8) . . ? H111 H112a 2.7707(4) . . ? H111 H112e 2.2760(6) . . ? H111 H113a 2.5291(5) . . ? H111 H115a 2.6308(5) . 2_565 ? H111 H115a 2.5707(5) . . ? H111 H116a 2.7891(4) . . ? H111 H116e 2.2974(5) . . ? H111 H126AaBe 2.5197(7) . . ? H111 H126AeBa 2.8724(5) . . ? H111 H136e 2.5548(5) . . ? H112a H112e 1.5514(2) . . ? H112a H113a 2.7945(6) . . ? H112a H113e 2.3090(4) . . ? H112a H114a 2.5760(5) . . ? H112a H116a 2.5598(8) . . ? H112e H113a 2.3090(3) . . ? H112e H113e 2.3318(4) . . ? H112e H122Aa 2.7048(4) . . ? H112e H125Ae 2.9477(7) . 2 ? H112e H126AaBe 2.3041(5) . . ? H112e H125Be 2.9573(6) . 2 ? H113a H113e 1.5513(3) . . ? H113a H114a 2.7999(4) . . ? H113a H114e 2.3094(4) . . ? H113a H115a 2.5227(8) . . ? H113a H124Ae 2.4974(5) . 2 ? H113a H124Ba 2.6422(5) . 2 ? H113a H136e 2.5206(4) . 2_565 ? H113e H114a 2.3121(5) . . ? H113e H114e 2.3491(7) . . ? H113e H125Aa 2.3836(5) . 1_455 ? H113e H124Be 2.7486(4) . 1_455 ? H113e H125Ba 2.3936(6) . 1_455 ? H114a H114e 1.5513(3) . . ? H114a H115a 2.7801(4) . . ? H114a H115e 2.2852(6) . . ? H114a H116a 2.6099(5) . . ? H114a H125Aa 2.7812(6) . 1_455 ? H114a H126AeBa 2.9340(7) . 1_455 ? H114a H121B 2.8981(6) . 1_455 ? H114a H125Ba 2.9208(6) . 1_455 ? H114a H136a 2.8390(5) . 1_455 ? H114e H115a 2.2801(5) . . ? H114e H115e 2.3271(4) . . ? H114e H125Ba 2.9406(7) . 1_455 ? H114e H136a 2.8885(6) . 2_565 ? H115a H115e 1.5514(2) . . ? H115a H116a 2.7878(6) . . ? H115a H116e 2.2893(4) . . ? H115a H126AaBe 2.9570(5) . 2_565 ? H115e H116a 2.2912(3) . . ? H115e H116e 2.3337(4) . . ? H115e H124Aa 2.8560(7) . 1_565 ? H115e H123Be 2.9472(6) . 1_565 ? H115e H135e 2.3901(4) . 1_455 ? H116a H116e 1.5513(2) . . ? H116a H233e 2.9518(5) . 1_565 ? H116e H123Ae 2.4336(7) . 1_565 ? H116e H124Ae 2.9014(6) . 1_565 ? H116e H123Be 2.6153(8) . 1_565 ? H116e H124Ba 2.7925(6) . 1_565 ? H116e H131 2.3075(4) . . ? H116e H136e 2.6176(5) . . ? H121A H122Aa 2.7049(6) . . ? H121A H122Ae 2.2707(4) . . ? H121A H123Aa 2.4013(7) . . ? H121A H125Aa 2.6307(4) . . ? H121A H126AaBe 2.6534(4) . . ? H121A H126AeBa 2.0604(4) . . ? H121A H122Ba 2.2809(4) . . ? H121A H122Be 1.5457(3) . . ? H121A H136a 2.7402(7) . . ? H122Aa H122Ae 1.5513(3) . . ? H122Aa H123Aa 2.9016(6) . . ? H122Aa H123Ae 2.5009(5) . . ? H122Aa H124Aa 2.1501(4) . . ? H122Aa H126AaBe 2.5652(4) . . ? H122Aa H121B 2.6893(5) . . ? H122Aa H122Ba 1.5408(2) . . ? H122Aa H122Be 2.7105(5) . . ? H122Aa H123Ba 2.9383(5) . . ? H122Aa H123Be 1.8005(4) . . ? H122Aa H134a 2.8694(5) . 1_445 ? H122Ae H123Aa 2.5248(4) . . ? H122Ae H123Ae 2.4352(6) . . ? H122Ae H121B 2.5665(4) . . ? H122Ae H122Be 1.5900(4) . . ? H122Ae H123Ba 2.5529(5) . . ? H122Ae H123Be 2.2401(5) . . ? H122Ae H231 2.8098(5) . . ? H122Ae H232e 2.5080(4) . . ? H123Aa H123Ae 1.5512(3) . . ? H123Aa H124Aa 2.9330(5) . . ? H123Aa H124Ae 2.5741(4) . . ? H123Aa H125Aa 2.3403(4) . . ? H123Aa H121B 2.4065(6) . . ? H123Aa H122Ba 2.4190(4) . . ? H123Aa H122Be 1.7265(4) . . ? H123Aa H123Be 1.8813(4) . . ? H123Aa H124Ba 2.1993(4) . . ? H123Aa H124Be 1.4560(2) . . ? H123Ae H124Aa 2.5552(4) . . ? H123Ae H124Ae 2.4702(5) . . ? H123Ae H122Ba 2.3088(6) . . ? H123Ae H122Be 2.5734(8) . . ? H123Ae H124Ba 2.1682(4) . . ? H123Ae H124Be 2.4774(4) . . ? H123Ae H233a 2.3394(4) . . ? H124Aa H124Ae 1.5514(3) . . ? H124Aa H125Aa 2.6732(6) . . ? H124Aa H125Ae 2.7277(5) . 2 ? H124Aa H125Ae 2.2007(3) . . ? H124Aa H126AaBe 2.7443(5) . 2 ? H124Aa H126AaBe 2.5102(8) . . ? H124Aa H123Be 1.7903(3) . . ? H124Aa H124Ba 1.7757(3) . . ? H124Aa H124Be 2.8516(6) . . ? H124Aa H125Ba 2.7957(5) . . ? H124Aa H125Be 1.5473(2) . . ? H124Aa H125Be 2.6484(4) . 2 ? H124Ae H125Aa 2.1909(6) . . ? H124Ae H125Ae 2.1568(5) . . ? H124Ae H123Ba 2.6541(5) . . ? H124Ae H123Be 2.1647(4) . . ? H124Ae H124Be 1.8944(3) . . ? H124Ae H125Ba 2.4193(6) . . ? H124Ae H125Be 1.7743(4) . . ? H125Aa H125Ae 1.5513(2) . . ? H125Aa H126AaBe 2.7700(5) . . ? H125Aa H126AeBa 2.2335(6) . . ? H125Aa H121B 2.1715(4) . . ? H125Aa H124Ba 2.1099(6) . . ? H125Aa H124Be 1.4189(3) . . ? H125Aa H125Be 1.7890(3) . . ? H125Ae H126AaBe 2.2314(4) . . ? H125Ae H126AeBa 2.3664(6) . . ? H125Ae H121B 2.9878(5) . . ? H125Ae H124Ba 2.3814(5) . . ? H125Ae H124Be 2.6512(4) . . ? H125Ae H125Ba 1.0851(2) . . ? H126AaBe H126AeBa 1.5513(3) . . ? H126AaBe H121B 2.2302(4) . . ? H126AaBe H125Ba 2.6106(5) . . ? H126AaBe H125Be 2.7330(5) . 2 ? H126AaBe H125Be 2.0863(5) . . ? H126AeBa H121B 1.5686(3) . . ? H126AeBa H125Ba 2.0860(5) . . ? H126AeBa H125Be 2.5881(8) . . ? H126AeBa H136a 2.2266(6) . . ? H121B H122Ba 2.5650(4) . . ? H121B H122Be 1.9501(4) . . ? H121B H124Be 2.7818(7) . . ? H121B H125Ba 2.5021(4) . . ? H121B H125Be 2.9846(5) . . ? H121B H136a 2.6531(8) . . ? H122Ba H122Be 1.5514(4) . . ? H122Ba H123Ba 2.4290(4) . . ? H122Ba H123Be 2.1301(5) . . ? H122Ba H231 2.7926(5) . . ? H122Ba H232e 2.5100(4) . . ? H122Be H123Ba 2.1354(7) . . ? H122Be H123Be 2.7128(6) . . ? H122Be H124Be 2.9758(5) . . ? H122Be H231 2.8965(5) . . ? H123Ba H123Be 1.5513(3) . . ? H123Ba H124Ba 2.2660(5) . . ? H123Ba H124Be 1.9988(3) . . ? H123Ba H233a 2.6844(4) . . ? H123Be H124Ba 1.9962(3) . . ? H123Be H124Be 2.6083(5) . . ? H123Be H125Be 2.9904(6) . . ? H123Be H233a 2.8613(5) . . ? H124Ba H124Be 1.5513(3) . . ? H124Ba H125Ba 2.4575(6) . . ? H124Ba H125Be 2.0477(4) . . ? H124Be H125Ba 2.0491(3) . . ? H124Be H125Be 2.6335(4) . . ? H124Be H135a 2.7320(6) . 1_545 ? H125Ba H125Be 1.5513(3) . . ? H125Be H125Be 2.7198(6) . 2 ? H131 H132a 2.4142(3) . . ? H131 H132e 1.7351(4) . . ? H131 H133a 2.7157(5) . . ? H131 H135a 2.8278(4) . . ? H131 H136a 2.4799(3) . . ? H131 H136e 1.8062(4) . . ? H132a H132e 1.5514(3) . . ? H132a H133a 2.6203(9) . . ? H132a H133e 2.0503(5) . . ? H132a H222a 2.3259(4) . . ? H132e H133a 2.0532(5) . . ? H132e H133e 2.5028(6) . . ? H132e H234e 2.5894(4) . 1_565 ? H133a H133e 1.5513(3) . . ? H133a H134a 2.6114(4) . . ? H133a H134e 2.0497(3) . . ? H133a H235a 2.9286(4) . 1_565 ? H133e H134a 2.0469(4) . . ? H133e H134e 2.5123(4) . . ? H133e H224a 2.7659(5) . . ? H133e H232a 2.6042(5) . 1_665 ? H133e H232e 2.6700(6) . 1_665 ? H133e H233e 2.9731(6) . 1_665 ? H134a H134e 1.5513(3) . . ? H134a H135a 2.4048(4) . . ? H134a H135e 1.7987(3) . . ? H134a H232e 2.5840(4) . 1_665 ? H134e H135a 1.7983(3) . . ? H134e H135e 2.3396(5) . . ? H135a H135e 1.5513(3) . . ? H135a H136a 2.5872(8) . . ? H135a H136e 2.0548(5) . . ? H135e H136a 2.0555(5) . . ? H135e H136e 2.5616(6) . . ? H136a H136e 1.5513(3) . . ? H211A H212Aa 2.5655(4) . . ? H211A H212Ae 1.9119(3) . . ? H211A H216Aa 2.2740(5) . . ? H211A H216Ae 1.5152(3) . . ? H211A H212Ba 2.6142(5) . . ? H211A H212Be 2.0456(3) . . ? H211A H213Ba 2.2883(4) . . ? H211A H215Ba 2.4644(5) . . ? H211A H216Ba 2.7421(8) . . ? H211A H216Be 2.2921(4) . . ? H211A H232a 2.4131(5) . . ? H211A H236a 2.7738(5) . . ? H212Aa H212Ae 1.5512(5) . . ? H212Aa H213Aa 2.5691(4) . . ? H212Aa H213Ae 2.1182(3) . . ? H212Aa H211B 2.5743(4) . . ? H212Aa H212Be 1.3576(4) . . ? H212Aa H213Ba 2.9247(6) . . ? H212Aa H213Be 2.5151(4) . . ? H212Aa H214Ba 2.6282(5) . . ? H212Aa H216Ba 2.8157(4) . . ? H212Aa H221 2.4146(4) . . ? H212Aa H223a 2.9400(5) . 2_666 ? H212Aa H225a 2.8920(5) . 2_666 ? H212Aa H226e 2.4237(6) . . ? H212Ae H213Aa 2.7905(9) . 2_556 ? H212Ae H213Aa 2.1180(3) . . ? H212Ae H213Ae 2.6665(4) . . ? H212Ae H211B 1.9350(3) . . ? H212Ae H212Ba 1.6934(5) . . ? H212Ae H213Ba 2.7923(6) . 2_556 ? H212Ae H213Ba 2.0580(4) . . ? H212Ae H213Be 2.1703(3) . . ? H212Ae H213Be 2.9197(9) . 2_556 ? H212Ae H224e 2.9927(6) . 2_666 ? H212Ae H236a 2.3331(4) . . ? H213Aa H213Ae 1.5513(5) . . ? H213Aa H214Aa 2.4303(4) . . ? H213Aa H214Ae 2.0665(4) . . ? H213Aa H212Ba 2.4049(4) . . ? H213Aa H212Be 2.3045(4) . . ? H213Aa H212Be 2.9726(9) . 2_556 ? H213Aa H213Ba 1.3827(2) . . ? H213Aa H214Ba 2.4525(6) . . ? H213Aa H214Be 2.2586(4) . . ? H213Aa H224e 2.6538(5) . 2_666 ? H213Aa H236a 2.4300(4) . 2_556 ? H213Ae H214Aa 2.0669(5) . . ? H213Ae H214Ae 2.6566(6) . . ? H213Ae H212Ba 1.8073(3) . . ? H213Ae H212Be 2.7121(4) . . ? H213Ae H213Ba 2.4254(6) . . ? H213Ae H213Be 1.4144(4) . . ? H213Ae H214Ba 1.25264(18) . . ? H213Ae H214Be 1.9408(5) . . ? H213Ae H216Ba 2.9107(7) . 2_566 ? H213Ae H223a 2.8461(6) . 2_666 ? H214Aa H214Ae 1.5513(4) . . ? H214Aa H215Aa 2.3684(4) . . ? H214Aa H215Ae 2.0491(4) . . ? H214Aa H213Ba 2.4488(5) . . ? H214Aa H213Be 2.4279(4) . . ? H214Aa H214Ba 1.5319(3) . . ? H214Aa H215Ba 2.3477(4) . . ? H214Aa H215Be 2.1580(4) . . ? H214Aa H225e 2.6601(5) . 2_566 ? H214Aa H226e 2.4838(5) . 2_566 ? H214Aa H235e 2.8234(5) . 2_556 ? H214Ae H215Aa 2.0487(3) . . ? H214Ae H215Ae 2.6473(6) . . ? H214Ae H213Ba 1.3369(3) . . ? H214Ae H213Be 2.1830(4) . . ? H214Ae H214Ba 2.5542(7) . . ? H214Ae H214Be 1.5335(4) . . ? H214Ae H215Ba 1.6643(3) . . ? H214Ae H215Be 2.5288(5) . . ? H214Ae H225e 2.6098(7) . 1_445 ? H215Aa H215Ae 1.5513(4) . . ? H215Aa H216Aa 2.4164(4) . . ? H215Aa H216Ae 2.0361(3) . . ? H215Aa H211B 2.9407(6) . . ? H215Aa H213Ba 2.8078(4) . . ? H215Aa H214Ba 2.9615(5) . . ? H215Aa H214Be 2.5513(5) . . ? H215Aa H215Be 1.0354(3) . . ? H215Aa H216Ba 2.9602(6) . . ? H215Aa H216Be 2.5432(4) . . ? H215Aa H235a 2.8961(5) . 1_455 ? H215Aa H235e 2.8161(6) . 1_455 ? H215Aa H236e 2.5357(5) . 1_455 ? H215Ae H216Aa 2.0396(3) . . ? H215Ae H216Ae 2.6335(5) . . ? H215Ae H214Ba 1.9388(3) . . ? H215Ae H214Be 2.2557(4) . . ? H215Ae H215Ba 1.8472(6) . . ? H215Ae H216Ba 1.9045(3) . . ? H215Ae H216Be 2.3095(4) . . ? H215Ae H223a 2.5334(7) . 1_455 ? H216Aa H216Ae 1.5513(5) . . ? H216Aa H211B 2.2220(5) . . ? H216Aa H215Ba 2.3674(4) . . ? H216Aa H215Be 2.2901(4) . . ? H216Aa H216Ba 1.2679(2) . . ? H216Ae H211B 1.4463(3) . . ? H216Ae H213Ba 2.8546(5) . . ? H216Ae H215Ba 1.6647(3) . . ? H216Ae H215Be 2.5796(4) . . ? H216Ae H216Ba 2.5773(7) . . ? H216Ae H216Be 1.4757(4) . . ? H216Ae H232a 2.8779(5) . . ? H211B H212Ba 2.6085(4) . . ? H211B H212Be 2.0776(3) . . ? H211B H213Ba 2.2179(4) . . ? H211B H215Ba 2.3565(5) . . ? H211B H216Ba 2.6956(8) . . ? H211B H216Be 2.2478(4) . . ? H211B H232a 2.4814(5) . . ? H211B H236a 2.8647(5) . . ? H212Ba H212Be 1.5512(5) . . ? H212Ba H213Ba 2.8048(7) . . ? H212Ba H213Be 2.3403(4) . . ? H212Ba H214Ba 2.2869(4) . . ? H212Ba H216Ba 2.6524(4) . . ? H212Ba H221 2.7297(5) . . ? H212Ba H223a 2.8779(5) . 2_666 ? H212Ba H226e 2.4904(5) . . ? H212Be H213Ba 2.3456(5) . . ? H212Be H213Ba 2.8991(6) . 2_556 ? H212Be H213Be 2.3354(4) . . ? H212Be H221 2.7128(5) . . ? H212Be H224e 2.9420(6) . 2_666 ? H212Be H225a 2.9412(5) . 2_666 ? H212Be H236a 2.3240(4) . . ? H212Be H236e 2.9787(4) . . ? H213Ba H213Be 1.5510(2) . . ? H213Ba H214Ba 2.7666(9) . . ? H213Ba H214Be 2.3754(4) . . ? H213Ba H215Ba 2.1858(3) . . ? H213Ba H224e 2.6735(7) . 1_445 ? H213Be H214Ba 2.3804(5) . . ? H213Be H214Be 2.2504(4) . . ? H213Be H224e 2.5581(5) . 2_666 ? H213Be H234a 2.9973(6) . 2_556 ? H213Be H236a 2.4688(4) . 2_556 ? H214Ba H214Ba 2.6594(7) . 2_566 ? H214Ba H214Be 1.5513(3) . . ? H214Ba H215Ba 2.8638(5) . . ? H214Ba H215Be 2.4810(4) . . ? H214Ba H216Ba 2.4064(5) . . ? H214Ba H216Ba 2.9598(5) . 2_566 ? H214Ba H226e 2.7608(4) . 2_566 ? H214Be H215Ba 2.4830(5) . . ? H214Be H215Be 2.3813(4) . . ? H214Be H225e 2.7114(5) . 2_566 ? H214Be H226e 2.5110(6) . 2_566 ? H214Be H235e 2.6581(5) . 2_556 ? H215Ba H215Be 1.5513(4) . . ? H215Ba H216Ba 2.9255(7) . . ? H215Ba H216Be 2.4867(4) . . ? H215Ba H225e 2.8895(8) . 1_445 ? H215Be H216Ba 2.4802(5) . . ? H215Be H216Be 2.4975(4) . . ? H215Be H222e 2.9037(4) . 1_455 ? H215Be H223a 2.7470(8) . 1_455 ? H215Be H236e 2.5432(6) . 1_455 ? H216Ba H216Be 1.5512(3) . . ? H216Ba H226e 2.8889(6) . . ? H221 H222a 2.7798(5) . . ? H221 H222e 2.2802(4) . . ? H221 H223a 2.5963(6) . . ? H221 H225a 2.8057(5) . 2_666 ? H221 H225a 2.6199(7) . . ? H221 H226a 2.7801(6) . . ? H221 H226e 2.2797(5) . . ? H221 H236e 2.4560(7) . . ? H222a H222e 1.5512(3) . . ? H222a H223a 2.7877(4) . . ? H222a H223e 2.2910(5) . . ? H222a H224a 2.5706(7) . . ? H222a H226a 2.5772(4) . . ? H222e H223a 2.2927(4) . . ? H222e H223e 2.3333(5) . . ? H222e H231 2.3752(5) . . ? H222e H236e 2.5124(5) . . ? H223a H223e 1.5511(3) . . ? H223a H224a 2.7921(6) . . ? H223a H224e 2.3014(8) . . ? H223a H225a 2.5632(4) . . ? H223e H224a 2.3018(5) . . ? H223e H224e 2.3365(5) . . ? H223e H234a 2.7584(6) . 1_665 ? H224a H224e 1.5512(2) . . ? H224a H225a 2.7899(5) . . ? H224a H225e 2.2964(4) . . ? H224a H226a 2.5613(6) . . ? H224e H225a 2.2971(4) . . ? H224e H225e 2.3382(5) . . ? H225a H225e 1.5514(3) . . ? H225a H226a 2.7948(4) . . ? H225a H226e 2.3010(5) . . ? H225e H226a 2.2974(4) . . ? H225e H226e 2.3435(5) . . ? H225e H235e 2.6235(4) . 1_565 ? H226a H226e 1.5514(3) . . ? H226a H234e 2.6034(4) . 1_565 ? H226a H235e 2.5807(8) . 1_565 ? H231 H232a 2.8071(6) . . ? H231 H232e 2.3513(5) . . ? H231 H233a 2.5846(7) . . ? H231 H235a 2.4314(5) . . ? H231 H236a 2.7122(5) . . ? H231 H236e 2.1964(4) . . ? H232a H232e 1.5512(3) . . ? H232a H233a 2.7985(4) . . ? H232a H233e 2.2950(5) . . ? H232a H234a 2.6115(6) . . ? H232a H236a 2.5622(4) . . ? H232e H233a 2.2935(4) . . ? H232e H233e 2.3617(8) . . ? H233a H233e 1.5512(3) . . ? H233a H234a 2.7554(5) . . ? H233a H234e 2.2433(4) . . ? H233a H235a 2.5711(4) . . ? H233e H234a 2.2437(4) . . ? H233e H234e 2.3047(4) . . ? H234a H234e 1.5514(2) . . ? H234a H235a 2.7774(5) . . ? H234a H235e 2.2766(5) . . ? H234a H236a 2.5776(7) . . ? H234e H235a 2.2780(6) . . ? H234e H235e 2.3236(4) . . ? H235a H235e 1.5512(3) . . ? H235a H236a 2.8085(4) . . ? H235a H236e 2.3217(5) . . ? H235e H236a 2.3225(4) . . ? H235e H236e 2.3564(7) . . ? H236a H236e 1.5512(3) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC O1 Ag O2 48.6(2) . . . ? O1 Ag As1 107.54(15) . . . ? O1 Ag As2 116.62(15) . . . ? O2 Ag As1 106.55(15) . . . ? O2 Ag As2 110.65(15) . . . ? As1 Ag As2 134.39(3) . . . ? O1 N O2 113.1(8) . . . ? O1 N O3 123.4(11) . . . ? O2 N O3 123.4(8) . . . ? Ag O1 N 101.6(7) . . . ? Ag O2 N 95.2(4) . . . ? Ag As1 C111 116.59(16) . . . ? Ag As1 C121 111.5(2) . . . ? Ag As1 C131 115.2(2) . . . ? C111 As1 C121 104.7(3) . . . ? C111 As1 C131 105.4(3) . . . ? C121 As1 C131 101.9(3) . . . ? As1 C111 C112 111.7(4) . . . ? As1 C111 C116 110.6(3) . . . ? As1 C111 H111 108.0(4) . . . ? C112 C111 C116 110.4(5) . . . ? C112 C111 H111 107.8(4) . . . ? C116 C111 H111 108.3(5) . . . ? C111 C112 C113 111.9(5) . . . ? C111 C112 H112a 108.9(5) . . . ? C111 C112 H112e 108.8(6) . . . ? C113 C112 H112a 109.1(6) . . . ? C113 C112 H112e 108.7(5) . . . ? H112a C112 H112e 109.4(6) . . . ? C112 C113 C114 110.6(6) . . . ? C112 C113 H113a 109.0(7) . . . ? C112 C113 H113e 109.6(7) . . . ? C114 C113 H113a 108.3(8) . . . ? C114 C113 H113e 109.5(8) . . . ? H113a C113 H113e 109.8(7) . . . ? C113 C114 C115 110.1(8) . . . ? C113 C114 H114a 108.6(9) . . . ? C113 C114 H114e 108.6(7) . . . ? C115 C114 H114a 110.5(7) . . . ? C115 C114 H114e 110.1(9) . . . ? H114a C114 H114e 108.9(10) . . . ? C114 C115 C116 112.2(7) . . . ? C114 C115 H115a 108.3(6) . . . ? C114 C115 H115e 108.2(9) . . . ? C116 C115 H115a 108.9(9) . . . ? C116 C115 H115e 109.0(6) . . . ? H115a C115 H115e 110.4(9) . . . ? C111 C116 C115 111.7(5) . . . ? C111 C116 H116a 108.5(6) . . . ? C111 C116 H116e 108.9(6) . . . ? C115 C116 H116a 109.3(7) . . . ? C115 C116 H116e 108.8(6) . . . ? H116a C116 H116e 109.5(5) . . . ? As1 C121 C122A 112.2(13) . . . ? As1 C121 C122B 116.3(13) . . . ? As1 C121 C126 119.9(6) . . . ? As1 C121 H121A 100.7(5) . . . ? As1 C121 H121B 120.4(6) . . . ? C122A C121 C122B 33.9(14) . . . ? C122A C121 C126 112.9(10) . . . ? C122A C121 H121A 110.0(13) . . . ? C122A C121 H121B 118.6(15) . . . ? C122B C121 C126 123.4(14) . . . ? C122B C121 H121A 76.3(11) . . . ? C122B C121 H121B 92.4(14) . . . ? C126 C121 H121A 98.9(6) . . . ? C126 C121 H121B 64.9(5) . . . ? H121A C121 H121B 34.3(3) . . . ? C121 C122A C122B 76(3) . . . ? C121 C122A C123 110.0(17) . . . ? C121 C122A H122Aa 109(2) . . . ? C121 C122A H122Ae 109(2) . . . ? C121 C122A H122Ba 114(2) . . . ? C122B C122A C123 66(3) . . . ? C122B C122A H122Aa 175(4) . . . ? C122B C122A H122Ae 70(2) . . . ? C122B C122A H122Ba 67(2) . . . ? C123 C122A H122Aa 109(2) . . . ? C123 C122A H122Ae 109(2) . . . ? C123 C122A H122Ba 102(2) . . . ? H122Aa C122A H122Ae 110(2) . . . ? H122Aa C122A H122Ba 112(2) . . . ? H122Ae C122A H122Ba 7.6(2) . . . ? C121 C122B C122A 71(3) . . . ? C121 C122B C123 115.3(17) . . . ? C121 C122B H122Ae 102(3) . . . ? C121 C122B H122Ba 108(3) . . . ? C121 C122B H122Be 108(2) . . . ? C122A C122B C123 83(3) . . . ? C122A C122B H122Ae 61(2) . . . ? C122A C122B H122Ba 61(2) . . . ? C122A C122B H122Be 167(4) . . . ? C123 C122B H122Ae 115(2) . . . ? C123 C122B H122Ba 108(2) . . . ? C123 C122B H122Be 109(3) . . . ? H122Ae C122B H122Ba 6.6(2) . . . ? H122Ae C122B H122Be 107(2) . . . ? H122Ba C122B H122Be 108(2) . . . ? C122A C123 C122B 30.3(12) . . . ? C122A C123 C124A 97.0(13) . . . ? C122A C123 C124B 120(2) . . . ? C122A C123 H123Aa 113.0(10) . . . ? C122A C123 H123Ae 112.1(12) . . . ? C122A C123 H123Ba 129.5(11) . . . ? C122A C123 H123Be 79.4(11) . . . ? C122B C123 C124A 116.5(15) . . . ? C122B C123 C124B 120.4(19) . . . ? C122B C123 H123Aa 83.6(11) . . . ? C122B C123 H123Ae 118.9(13) . . . ? C122B C123 H123Ba 106.9(12) . . . ? C122B C123 H123Be 106.7(14) . . . ? C124A C123 C124B 38.0(16) . . . ? C124A C123 H123Aa 113.1(11) . . . ? C124A C123 H123Ae 112.1(9) . . . ? C124A C123 H123Ba 133.5(13) . . . ? C124A C123 H123Be 74.6(8) . . . ? C124B C123 H123Aa 75.8(14) . . . ? C124B C123 H123Ae 120.6(17) . . . ? C124B C123 H123Ba 105(2) . . . ? C124B C123 H123Be 108.5(13) . . . ? H123Aa C123 H123Ae 109.2(11) . . . ? H123Aa C123 H123Ba 54.9(6) . . . ? H123Aa C123 H123Be 163.4(13) . . . ? H123Ae C123 H123Ba 54.4(6) . . . ? H123Ae C123 H123Be 54.5(4) . . . ? H123Ba C123 H123Be 108.9(8) . . . ? C123 C124A C124B 57(2) . . . ? C123 C124A C125 106.7(11) . . . ? C123 C124A H124Aa 110.3(19) . . . ? C123 C124A H124Ae 111(2) . . . ? C123 C124A H124Ba 86.6(15) . . . ? C123 C124A H125Be 144.4(14) . . . ? C124B C124A C125 76(2) . . . ? C124B C124A H124Aa 167(3) . . . ? C124B C124A H124Ae 79(3) . . . ? C124B C124A H124Ba 57(2) . . . ? C124B C124A H125Be 110(2) . . . ? C125 C124A H124Aa 109(2) . . . ? C125 C124A H124Ae 110(2) . . . ? C125 C124A H124Ba 111.7(19) . . . ? C125 C124A H125Be 40.2(7) . . . ? H124Aa C124A H124Ae 109.8(16) . . . ? H124Aa C124A H124Ba 129.0(19) . . . ? H124Aa C124A H125Be 79.2(15) . . . ? H124Ae C124A H124Ba 26.0(7) . . . ? H124Ae C124A H125Be 96.1(17) . . . ? H124Ba C124A H125Be 115(2) . . . ? C123 C124B C124A 85(3) . . . ? C123 C124B C125 115(3) . . . ? C123 C124B H123Aa 38.5(9) . . . ? C123 C124B H124Ae 111(2) . . . ? C123 C124B H125Aa 128(3) . . . ? C123 C124B H124Ba 105(3) . . . ? C123 C124B H124Be 109(3) . . . ? C124A C124B C125 63(2) . . . ? C124A C124B H123Aa 123(3) . . . ? C124A C124B H124Ae 47.7(17) . . . ? C124A C124B H125Aa 100(3) . . . ? C124A C124B H124Ba 61(2) . . . ? C124A C124B H124Be 166(4) . . . ? C125 C124B H123Aa 123(2) . . . ? C125 C124B H124Ae 88(2) . . . ? C125 C124B H125Aa 38.1(10) . . . ? C125 C124B H124Ba 105(3) . . . ? C125 C124B H124Be 109(3) . . . ? H123Aa C124B H124Ae 142(3) . . . ? H123Aa C124B H125Aa 107.8(17) . . . ? H123Aa C124B H124Ba 128(3) . . . ? H123Aa C124B H124Be 71.1(19) . . . ? H124Ae C124B H125Aa 110(2) . . . ? H124Ae C124B H124Ba 17.9(6) . . . ? H124Ae C124B H124Be 123(4) . . . ? H125Aa C124B H124Ba 123(3) . . . ? H125Aa C124B H124Be 71(2) . . . ? H124Ba C124B H124Be 113(4) . . . ? C124A C125 C124B 41.5(15) . . . ? C124A C125 C126 113.8(13) . . . ? C124A C125 H125Aa 108.3(14) . . . ? C124A C125 H125Ae 108.6(11) . . . ? C124A C125 H125Ba 137.3(16) . . . ? C124A C125 H125Be 72.4(10) . . . ? C124B C125 C126 121.5(15) . . . ? C124B C125 H125Aa 67.3(14) . . . ? C124B C125 H125Ae 128.6(17) . . . ? C124B C125 H125Ba 104.7(17) . . . ? C124B C125 H125Be 108.0(13) . . . ? C126 C125 H125Aa 108.7(7) . . . ? C126 C125 H125Ae 108.5(10) . . . ? C126 C125 H125Ba 106.6(9) . . . ? C126 C125 H125Be 106.8(10) . . . ? H125Aa C125 H125Ae 108.9(10) . . . ? H125Aa C125 H125Ba 43.0(4) . . . ? H125Aa C125 H125Be 140.0(12) . . . ? H125Ae C125 H125Ba 69.2(6) . . . ? H125Ae C125 H125Be 41.0(3) . . . ? H125Ba C125 H125Be 108.8(8) . . . ? C121 C126 C125 114.5(7) . . . ? C121 C126 H126AaBe 107.8(7) . . . ? C121 C126 H126AeBa 108.2(5) . . . ? C121 C126 H121B 38.9(4) . . . ? C125 C126 H126AaBe 108.3(5) . . . ? C125 C126 H126AeBa 108.5(7) . . . ? C125 C126 H121B 97.3(6) . . . ? H126AaBe C126 H126AeBa 109.4(7) . . . ? H126AaBe C126 H121B 145.6(7) . . . ? H126AeBa C126 H121B 82.5(3) . . . ? As1 C131 C132 119.5(6) . . . ? As1 C131 C136 119.2(4) . . . ? As1 C131 H131 100.2(5) . . . ? C132 C131 C136 121.3(6) . . . ? C132 C131 H131 86.2(7) . . . ? C136 C131 H131 84.6(6) . . . ? C131 C132 C133 122.5(7) . . . ? C131 C132 H132a 104.2(9) . . . ? C131 C132 H132e 108.2(9) . . . ? C133 C132 H132a 105.1(8) . . . ? C133 C132 H132e 107.4(8) . . . ? H132a C132 H132e 108.9(8) . . . ? C132 C133 C134 115.0(6) . . . ? C132 C133 H133a 107.1(8) . . . ? C132 C133 H133e 108.5(8) . . . ? C134 C133 H133a 108.5(8) . . . ? C134 C133 H133e 108.6(8) . . . ? H133a C133 H133e 109.1(7) . . . ? C133 C134 C135 122.5(8) . . . ? C133 C134 H134a 106.0(9) . . . ? C133 C134 H134e 106.3(10) . . . ? C135 C134 H134a 106.0(11) . . . ? C135 C134 H134e 106.4(11) . . . ? H134a C134 H134e 109.2(8) . . . ? C134 C135 C136 123.0(9) . . . ? C134 C135 H135a 105.3(10) . . . ? C134 C135 H135e 105.6(10) . . . ? C136 C135 H135a 106.3(8) . . . ? C136 C135 H135e 106.1(9) . . . ? H135a C135 H135e 110.3(10) . . . ? C131 C136 C135 115.1(6) . . . ? C131 C136 H136a 107.8(7) . . . ? C131 C136 H136e 108.6(7) . . . ? C135 C136 H136a 108.2(8) . . . ? C135 C136 H136e 107.8(7) . . . ? H136a C136 H136e 109.2(5) . . . ? Ag As2 C211 115.2(2) . . . ? Ag As2 C221 115.65(15) . . . ? Ag As2 C231 110.88(16) . . . ? C211 As2 C221 105.7(2) . . . ? C211 As2 C231 105.5(3) . . . ? C221 As2 C231 102.8(2) . . . ? As2 C211 C212 119.1(5) . . . ? As2 C211 C216A 120.8(12) . . . ? As2 C211 C216B 110.1(14) . . . ? As2 C211 H211A 98.7(5) . . . ? As2 C211 H211B 104.5(5) . . . ? C212 C211 C216A 120.0(13) . . . ? C212 C211 C216B 120.1(15) . . . ? C212 C211 H211A 94.5(7) . . . ? C212 C211 H211B 93.9(6) . . . ? C216A C211 C216B 29.5(17) . . . ? C216A C211 H211A 81.2(15) . . . ? C216A C211 H211B 75.9(15) . . . ? C216B C211 H211A 110.3(10) . . . ? C216B C211 H211B 105.3(10) . . . ? H211A C211 H211B 6.50(5) . . . ? C211 C212 C213A 118.1(17) . . . ? C211 C212 C213B 110.8(16) . . . ? C211 C212 H212Aa 106.6(6) . . . ? C211 C212 H212Ae 107.8(6) . . . ? C211 C212 H212Ba 108.6(7) . . . ? C211 C212 H212Be 109.4(6) . . . ? C213A C212 C213B 22(2) . . . ? C213A C212 H212Aa 106.6(16) . . . ? C213A C212 H212Ae 109(2) . . . ? C213A C212 H212Ba 87.9(18) . . . ? C213A C212 H212Be 121(2) . . . ? C213B C212 H212Aa 127.6(14) . . . ? C213B C212 H212Ae 93(2) . . . ? C213B C212 H212Ba 109.8(16) . . . ? C213B C212 H212Be 109(2) . . . ? H212Aa C212 H212Ae 108.8(7) . . . ? H212Aa C212 H212Ba 21.03(13) . . . ? H212Aa C212 H212Be 90.6(6) . . . ? H212Ae C212 H212Ba 125.5(7) . . . ? H212Ae C212 H212Be 18.96(17) . . . ? H212Ba C212 H212Be 108.9(6) . . . ? C212 C213A C213B 76(6) . . . ? C212 C213A C214A 116(3) . . . ? C212 C213A C214B 116(3) . . . ? C212 C213A H213Aa 105(5) . . . ? C212 C213A H213Ae 108(3) . . . ? C212 C213A H213Be 108(5) . . . ? C213B C213A C214A 73(7) . . . ? C213B C213A C214B 98(7) . . . ? C213B C213A H213Aa 62(7) . . . ? C213B C213A H213Ae 173(8) . . . ? C213B C213A H213Be 73(7) . . . ? C214A C213A C214B 27.1(19) . . . ? C214A C213A H213Aa 106(3) . . . ? C214A C213A H213Ae 109(5) . . . ? C214A C213A H213Be 113(4) . . . ? C214B C213A H213Aa 128(4) . . . ? C214B C213A H213Ae 85(5) . . . ? C214B C213A H213Be 131(4) . . . ? H213Aa C213A H213Ae 111(4) . . . ? H213Aa C213A H213Be 11.2(7) . . . ? H213Ae C213A H213Be 100(4) . . . ? C212 C213B C213A 82(6) . . . ? C212 C213B C214A 122(3) . . . ? C212 C213B C214B 106(3) . . . ? C212 C213B H213Aa 115(4) . . . ? C212 C213B H213Ae 85(2) . . . ? C212 C213B H213Ba 110(4) . . . ? C212 C213B H213Be 110(4) . . . ? C213A C213B C214A 84(8) . . . ? C213A C213B C214B 58(7) . . . ? C213A C213B H213Aa 81(6) . . . ? C213A C213B H213Ae 4(5) . . . ? C213A C213B H213Ba 166(*) . . . ? C213A C213B H213Be 70(6) . . . ? C214A C213B C214B 27.1(18) . . . ? C214A C213B H213Aa 118(5) . . . ? C214A C213B H213Ae 85(3) . . . ? C214A C213B H213Ba 83(3) . . . ? C214A C213B H213Be 117(4) . . . ? C214B C213B H213Aa 117(4) . . . ? C214B C213B H213Ae 60(2) . . . ? C214B C213B H213Ba 110(4) . . . ? C214B C213B H213Be 110(4) . . . ? H213Aa C213B H213Ae 77(2) . . . ? H213Aa C213B H213Ba 100(4) . . . ? H213Aa C213B H213Be 10.8(4) . . . ? H213Ae C213B H213Ba 165(5) . . . ? H213Ae C213B H213Be 66(2) . . . ? H213Ba C213B H213Be 110(4) . . . ? C213A C214A C213B 23(3) . . . ? C213A C214A C214B 58(5) . . . ? C213A C214A C215 118(3) . . . ? C213A C214A H214Aa 106(3) . . . ? C213A C214A H214Ae 108(4) . . . ? C213A C214A H214Be 95(3) . . . ? C213B C214A C214B 80(5) . . . ? C213B C214A C215 115(3) . . . ? C213B C214A H214Aa 125(3) . . . ? C213B C214A H214Ae 88(3) . . . ? C213B C214A H214Be 113(3) . . . ? C214B C214A C215 90(4) . . . ? C214B C214A H214Aa 68(4) . . . ? C214B C214A H214Ae 162(6) . . . ? C214B C214A H214Be 67(4) . . . ? C215 C214A H214Aa 108(3) . . . ? C215 C214A H214Ae 107(2) . . . ? C215 C214A H214Be 122(3) . . . ? H214Aa C214A H214Ae 110(3) . . . ? H214Aa C214A H214Be 14.0(5) . . . ? H214Ae C214A H214Be 105(3) . . . ? C213A C214B C213B 23(3) . . . ? C213A C214B C214A 95(5) . . . ? C213A C214B C215 122(3) . . . ? C213A C214B H213Ae 38(2) . . . ? C213A C214B H214Aa 127(4) . . . ? C213A C214B H214Ba 90(3) . . . ? C213A C214B H214Be 113(4) . . . ? C213B C214B C214A 73(5) . . . ? C213B C214B C215 104(2) . . . ? C213B C214B H213Ae 61(2) . . . ? C213B C214B H214Aa 123(3) . . . ? C213B C214B H214Ba 112(3) . . . ? C213B C214B H214Be 111(3) . . . ? C214A C214B C215 65(4) . . . ? C214A C214B H213Ae 129(5) . . . ? C214A C214B H214Aa 70(4) . . . ? C214A C214B H214Ba 174(6) . . . ? C214A C214B H214Be 72(4) . . . ? C215 C214B H213Ae 146(3) . . . ? C215 C214B H214Aa 98(3) . . . ? C215 C214B H214Ba 110(3) . . . ? C215 C214B H214Be 110(3) . . . ? H213Ae C214B H214Aa 116(3) . . . ? H213Ae C214B H214Ba 57.1(16) . . . ? H213Ae C214B H214Be 104(3) . . . ? H214Aa C214B H214Ba 109(4) . . . ? H214Aa C214B H214Be 14.3(6) . . . ? H214Ba C214B H214Be 109(3) . . . ? C214A C215 C214B 25.1(14) . . . ? C214A C215 C216A 118(2) . . . ? C214A C215 C216B 120.3(17) . . . ? C214A C215 H215Aa 106.8(12) . . . ? C214A C215 H215Ae 106.6(15) . . . ? C214A C215 H215Ba 86.1(13) . . . ? C214A C215 H215Be 115.6(17) . . . ? C214B C215 C216A 111.7(18) . . . ? C214B C215 C216B 104.0(16) . . . ? C214B C215 H215Aa 129.0(14) . . . ? C214B C215 H215Ae 86.6(13) . . . ? C214B C215 H215Ba 110.4(13) . . . ? C214B C215 H215Be 110.7(17) . . . ? C216A C215 C216B 25.1(16) . . . ? C216A C215 H215Aa 108.7(12) . . . ? C216A C215 H215Ae 107.6(16) . . . ? C216A C215 H215Ba 86.1(14) . . . ? C216A C215 H215Be 125.3(16) . . . ? C216B C215 H215Aa 125.2(12) . . . ? C216B C215 H215Ae 83.5(13) . . . ? C216B C215 H215Ba 111.1(13) . . . ? C216B C215 H215Be 111.2(15) . . . ? H215Aa C215 H215Ae 109.4(10) . . . ? H215Aa C215 H215Ba 43.6(3) . . . ? H215Aa C215 H215Be 66.0(5) . . . ? H215Ae C215 H215Ba 152.9(10) . . . ? H215Ae C215 H215Be 43.5(5) . . . ? H215Ba C215 H215Be 109.5(7) . . . ? C211 C216A C215 124(2) . . . ? C211 C216A C216B 80(3) . . . ? C211 C216A H216Aa 105.6(19) . . . ? C211 C216A H216Ae 106(3) . . . ? C211 C216A H211B 40.0(10) . . . ? C211 C216A H216Be 106.3(19) . . . ? C215 C216A C216B 95(4) . . . ? C215 C216A H216Aa 107(3) . . . ? C215 C216A H216Ae 105.9(18) . . . ? C215 C216A H211B 119(2) . . . ? C215 C216A H216Be 117(3) . . . ? C216B C216A H216Aa 42(3) . . . ? C216B C216A H216Ae 148(5) . . . ? C216B C216A H211B 120(4) . . . ? C216B C216A H216Be 57(3) . . . ? H216Aa C216A H216Ae 108(2) . . . ? H216Aa C216A H211B 134(2) . . . ? H216Aa C216A H216Be 16.7(5) . . . ? H216Ae C216A H211B 70(2) . . . ? H216Ae C216A H216Be 92(2) . . . ? H211B C216A H216Be 124(2) . . . ? C211 C216B C215 106(2) . . . ? C211 C216B C216A 70(4) . . . ? C211 C216B H216Aa 124(4) . . . ? C211 C216B H216Ba 108(2) . . . ? C211 C216B H216Be 112(3) . . . ? C215 C216B C216A 60(3) . . . ? C215 C216B H216Aa 107(3) . . . ? C215 C216B H216Ba 108(3) . . . ? C215 C216B H216Be 111(2) . . . ? C216A C216B H216Aa 90(4) . . . ? C216A C216B H216Ba 165(5) . . . ? C216A C216B H216Be 83(3) . . . ? H216Aa C216B H216Ba 103(4) . . . ? H216Aa C216B H216Be 12.4(11) . . . ? H216Ba C216B H216Be 111(3) . . . ? As2 C221 C222 110.9(3) . . . ? As2 C221 C226 111.3(4) . . . ? As2 C221 H221 107.9(3) . . . ? C222 C221 C226 110.2(4) . . . ? C222 C221 H221 108.3(5) . . . ? C226 C221 H221 108.2(4) . . . ? C221 C222 C223 112.6(5) . . . ? C221 C222 H222a 108.7(6) . . . ? C221 C222 H222e 108.7(5) . . . ? C223 C222 H222a 108.8(5) . . . ? C223 C222 H222e 108.9(6) . . . ? H222a C222 H222e 109.0(5) . . . ? C222 C223 C224 111.1(6) . . . ? C222 C223 H223a 108.7(5) . . . ? C222 C223 H223e 109.0(6) . . . ? C224 C223 H223a 109.3(6) . . . ? C224 C223 H223e 109.5(6) . . . ? H223a C223 H223e 109.2(7) . . . ? C223 C224 C225 111.0(5) . . . ? C223 C224 H224a 109.2(6) . . . ? C223 C224 H224e 109.2(7) . . . ? C225 C224 H224a 109.1(7) . . . ? C225 C224 H224e 109.1(6) . . . ? H224a C224 H224e 109.2(6) . . . ? C224 C225 C226 110.4(5) . . . ? C224 C225 H225a 109.5(7) . . . ? C224 C225 H225e 109.4(6) . . . ? C226 C225 H225a 109.1(5) . . . ? C226 C225 H225e 109.2(7) . . . ? H225a C225 H225e 109.2(6) . . . ? C221 C226 C225 113.2(6) . . . ? C221 C226 H226a 108.5(5) . . . ? C221 C226 H226e 108.7(5) . . . ? C225 C226 H226a 108.6(5) . . . ? C225 C226 H226e 108.9(5) . . . ? H226a C226 H226e 108.9(7) . . . ? As2 C231 C232 111.1(5) . . . ? As2 C231 C236 117.7(4) . . . ? As2 C231 H231 103.2(4) . . . ? C232 C231 C236 111.6(5) . . . ? C232 C231 H231 110.0(5) . . . ? C236 C231 H231 102.3(6) . . . ? C231 C232 C233 111.6(6) . . . ? C231 C232 H232a 108.7(5) . . . ? C231 C232 H232e 109.4(5) . . . ? C233 C232 H232a 109.0(6) . . . ? C233 C232 H232e 109.3(6) . . . ? H232a C232 H232e 108.8(7) . . . ? C232 C233 C234 111.9(6) . . . ? C232 C233 H233a 108.7(6) . . . ? C232 C233 H233e 109.2(8) . . . ? C234 C233 H233a 108.5(8) . . . ? C234 C233 H233e 108.9(6) . . . ? H233a C233 H233e 109.6(7) . . . ? C233 C234 C235 112.2(6) . . . ? C233 C234 H234a 108.5(8) . . . ? C233 C234 H234e 108.6(7) . . . ? C235 C234 H234a 109.0(7) . . . ? C235 C234 H234e 109.1(8) . . . ? H234a C234 H234e 109.3(7) . . . ? C234 C235 C236 111.2(7) . . . ? C234 C235 H235a 109.0(7) . . . ? C234 C235 H235e 109.0(6) . . . ? C236 C235 H235a 109.0(6) . . . ? C236 C235 H235e 109.3(6) . . . ? H235a C235 H235e 109.4(8) . . . ? C231 C236 C235 110.7(5) . . . ? C231 C236 H236a 108.9(7) . . . ? C231 C236 H236e 109.6(6) . . . ? C235 C236 H236a 109.0(6) . . . ? C235 C236 H236e 109.4(7) . . . ? H236a C236 H236e 109.2(6) . . . ? C121 H121A H121B 73.1(4) . . . ? C122A H122Ae C122B 50(2) . . . ? C122A H122Ae H122Ba 70(2) . . . ? C122B H122Ae H122Ba 59.8(18) . . . ? C123 H123Aa C124B 65.7(15) . . . ? C123 H123Aa H123Ba 62.9(6) . . . ? C124B H123Aa H123Ba 102.9(12) . . . ? C123 H123Ae H123Ba 62.6(7) . . . ? C123 H123Ae H123Be 62.7(6) . . . ? H123Ba H123Ae H123Be 125.266(16) . . . ? C124A H124Ae C124B 53(2) . . . ? C124A H124Ae H124Ba 86.0(13) . . . ? C124B H124Ae H124Ba 41.9(18) . . . ? C124B H125Aa C125 74.6(16) . . . ? C124B H125Aa H125Ba 132.0(11) . . . ? C125 H125Aa H125Ba 68.8(5) . . . ? C125 H125Ae H125Be 69.2(5) . . . ? C121 H121B C126 76.2(5) . . . ? C121 H121B H121A 72.7(3) . . . ? C126 H121B H121A 148.0(3) . . . ? C122A H122Ba C122B 52(2) . . . ? C122A H122Ba H122Ae 103(2) . . . ? C122B H122Ba H122Ae 114(2) . . . ? C123 H123Ba H123Aa 62.2(5) . . . ? C123 H123Ba H123Ae 63.0(5) . . . ? H123Aa H123Ba H123Ae 125.15(2) . . . ? C123 H123Be H123Ae 62.8(6) . . . ? C124A H124Ba C124B 62(3) . . . ? C124A H124Ba H124Ae 68.0(11) . . . ? C124B H124Ba H124Ae 120(2) . . . ? C125 H125Ba H125Aa 68.2(5) . . . ? C124A H125Be C125 67.4(9) . . . ? C124A H125Be H125Ae 128.5(8) . . . ? C125 H125Be H125Ae 69.7(5) . . . ? C211 H211A H211B 86.4(4) . . . ? C212 H212Aa H212Ba 79.0(5) . . . ? C212 H212Ae H212Be 80.9(3) . . . ? C213A H213Aa C213B 37(4) . . . ? C213A H213Aa H213Be 73(2) . . . ? C213B H213Aa H213Be 110(3) . . . ? C213A H213Ae C213B 3(3) . . . ? C213A H213Ae C214B 57(4) . . . ? C213B H213Ae C214B 59(2) . . . ? C214A H214Aa C214B 42(2) . . . ? C214A H214Aa H214Be 91(2) . . . ? C214B H214Aa H214Be 88(2) . . . ? C215 H215Aa H215Ba 68.1(7) . . . ? C215 H215Ae H215Be 68.2(4) . . . ? C216A H216Aa C216B 48(3) . . . ? C216A H216Aa H216Be 105.2(17) . . . ? C216B H216Aa H216Be 143(3) . . . ? C211 H211B C216A 64.1(10) . . . ? C211 H211B H211A 87.1(5) . . . ? C216A H211B H211A 135.2(10) . . . ? C212 H212Ba H212Aa 79.9(5) . . . ? C212 H212Be H212Ae 80.1(3) . . . ? C213A H213Be C213B 37(4) . . . ? C213A H213Be H213Aa 96(3) . . . ? C213B H213Be H213Aa 59(3) . . . ? C214A H214Be C214B 41(2) . . . ? C214A H214Be H214Aa 75(2) . . . ? C214B H214Be H214Aa 78(2) . . . ? C215 H215Ba H215Aa 68.3(6) . . . ? C215 H215Be H215Ae 68.3(5) . . . ? C216A H216Be C216B 40(2) . . . ? C216A H216Be H216Aa 58.0(16) . . . ? C216B H216Be H216Aa 25(2) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min -11 _reflns_limit_k_max 10 _reflns_limit_l_min -28 _reflns_limit_l_max 27 _reflns_number_total 6717 #ActaC _reflns_number_observed 5285 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .841 _reflns_d_resolution_low 11.722 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? .696243 #=END data_cyastf _audit_creation_date 97-11-27 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgO2CCF3:As(C6H11)3 (1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_ADDREF_ABSORB_SORTRF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 10.085(5) #ActaC _cell_length_b 24.356(11) #ActaC _cell_length_c 16.462(8) #ActaC _cell_angle_alpha 90.00(4) #ActaC _cell_angle_beta 93.91000 #ActaC _cell_angle_gamma 90.000(9) #ActaC _cell_volume 4034(3) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/n_1 #ActaC _symmetry_space_group_name_Hall -p_2yn #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.432 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1800 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 6838 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI .037 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 10 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 28 #ActaC _diffrn_reflns_limit_l_min -19 #ActaC _diffrn_reflns_limit_l_max 19 #ActaC _diffrn_reflns_theta_min 1.5 #ActaC _diffrn_reflns_theta_max 24.97 #ActaC _diffrn_reflns_reduction_process equatorial_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 152 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 264 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 4 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 F ? 0 12 .014 .01 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 8 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 8 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag .94328(6) .58052(2) .29429(4) .0520(3) Uani ? ? O1 .7048(6) .5933(3) .3258(4) .101(5) Uani ? ? O2 .8469(7) .6068(3) .4306(4) .096(5) Uani ? ? C1 .7366(10) .6028(4) .3971(6) .072(6) Uani ? ? C2 .6179(13) .6093(6) .4490(8) .106(9) Uani ? ? F1 .6420(9) .6430(4) .5098(5) .191(8) Uani ? ? F2 .5117(7) .6255(4) .4125(5) .206(8) Uani ? ? F3 .5912(8) .5641(3) .4860(5) .170(7) Uani ? ? As1 1.02784(8) .66680(3) .23301(5) .0530(5) Uani ? ? C111 .9773(7) .7335(3) .2898(4) .052(5) Uani ? ? C112 .8261(8) .7400(3) .2837(5) .063(5) Uani ? ? C113 .7836(9) .7887(4) .3362(6) .081(7) Uani ? ? C114 .8367(9) .7816(4) .4239(5) .081(7) Uani ? ? C115 .9856(9) .7769(3) .4297(5) .067(6) Uani ? ? C116 1.0299(7) .7299(3) .3781(4) .059(5) Uani ? ? C121 1.2263(8) .6681(4) .2365(6) .081(6) Uani ? ? C122 1.2891(9) .7233(4) .2192(6) .091(7) Uani ? ? C123 1.4420(11) .7175(5) .2280(8) .128(11) Uani ? ? C124 1.4951(11) .6737(6) .1808(8) .125(11) Uani ? ? C125 1.4273(11) .6209(5) .1923(7) .113(9) Uani ? ? C126 1.2775(10) .6233(4) .1857(6) .096(8) Uani ? ? C131A .931(3) .6824(9) .1226(15) .054(14) Uani ? ? C131B .992(2) .6687(10) .1159(15) .044(12) Uani ? ? C132 .9933(9) .7282(4) .0762(5) .077(6) Uani ? ? C133A .910(6) .7384(14) -.008(3) .11(3) Uani ? ? C133B .966(4) .7198(15) -.016(2) .08(2) Uani ? ? C134A .888(3) .6840(10) -.0547(14) .080(18) Uani ? ? C134B .833(3) .7024(13) -.0321(14) .076(18) Uani ? ? C135 .8238(10) .6435(4) .0005(6) .087(7) Uani ? ? C136A .905(3) .6325(9) .0764(13) .069(15) Uani ? ? C136B .845(2) .6501(9) .0998(13) .054(13) Uani ? ? As2 .97303(7) .47890(3) .27756(4) .0441(4) Uani ? ? C211 .8613(7) .4534(3) .1826(4) .046(4) Uani ? ? C212 .7208(7) .4751(3) .1878(5) .059(5) Uani ? ? C213 .6296(8) .4575(4) .1142(5) .072(6) Uani ? ? C214 .6866(9) .4763(4) .0350(5) .084(7) Uani ? ? C215 .8257(9) .4536(4) .0294(5) .073(6) Uani ? ? C216 .9169(7) .4706(3) .1021(5) .060(5) Uani ? ? C221 1.1539(7) .4552(3) .2553(4) .048(4) Uani ? ? C222 1.1753(7) .3958(3) .2413(5) .060(5) Uani ? ? C223 1.3173(8) .3844(3) .2201(5) .070(6) Uani ? ? C224 1.4180(8) .4052(4) .2850(5) .075(6) Uani ? ? C225 1.3964(8) .4659(4) .3012(5) .075(6) Uani ? ? C226 1.2544(8) .4785(3) .3206(5) .061(5) Uani ? ? C231 .9294(7) .4300(3) .3685(4) .049(4) Uani ? ? C232 .8374(8) .4601(3) .4234(5) .063(5) Uani ? ? C233 .8077(8) .4238(4) .4971(5) .072(6) Uani ? ? C234 .7571(8) .3690(4) .4723(5) .072(6) Uani ? ? C235 .8503(9) .3398(3) .4178(5) .072(6) Uani ? ? C236 .8737(8) .3745(3) .3435(5) .058(5) Uani ? ? H111 1.01468 .76465 .26527 .06530 Uiso ? ? H112a .78672 .70726 .30209 .07730 Uiso ? ? H112e .79646 .74644 .22844 .07730 Uiso ? ? H113a .81772 .82186 .31538 .10160 Uiso ? ? H113e .68938 .79053 .33406 .10160 Uiso ? ? H114a .79990 .74920 .44533 .10140 Uiso ? ? H114e .81170 .81242 .45468 .10140 Uiso ? ? H115a 1.02266 .81011 .41122 .08380 Uiso ? ? H115e 1.01594 .77065 .48480 .08380 Uiso ? ? H116a .99956 .69656 .40030 .07370 Uiso ? ? H116e 1.12425 .72985 .38008 .07370 Uiso ? ? H121 1.25433 .66162 .29193 .10290 Uiso ? ? H122a 1.26208 .73466 .16539 .11480 Uiso ? ? H122e 1.26146 .74984 .25689 .11480 Uiso ? ? H123a 1.46771 .71090 .28387 .16170 Uiso ? ? H123e 1.47987 .75109 .21166 .16170 Uiso ? ? H124a 1.48491 .68341 .12472 .15700 Uiso ? ? H124e 1.58692 .66949 .19658 .15700 Uiso ? ? H125a 1.45492 .60750 .24494 .14150 Uiso ? ? H125e 1.45444 .59603 .15222 .14150 Uiso ? ? H126a 1.24769 .62945 .13043 .12030 Uiso ? ? H126e 1.24351 .58924 .20329 .12030 Uiso ? ? H131A .84591 .69717 .13324 .06790 Uiso ? ? H131B 1.05777 .64704 .09309 .05540 Uiso ? ? H132Aa 1.08152 .71812 .06618 .04780 Uiso ? ? H132Ae .99450 .76089 .10779 .04780 Uiso ? ? H132Ba .92633 .75063 .09718 .04780 Uiso ? ? H132Be 1.07758 .74491 .08726 .04780 Uiso ? ? H133Aa .82658 .75481 .00048 .14500 Uiso ? ? H133Ae .95831 .76347 -.04128 .14500 Uiso ? ? H133Ba 1.02427 .69291 -.03374 .10450 Uiso ? ? H133Be .97868 .75357 -.04263 .10450 Uiso ? ? H134Aa .97145 .66977 -.06933 .10140 Uiso ? ? H134Ae .83204 .68948 -.10290 .10140 Uiso ? ? H134Ba .77417 .72570 -.00573 .09540 Uiso ? ? H134Be .81146 .70289 -.08916 .09540 Uiso ? ? H135Aa .74084 .65818 .01382 .05360 Uiso ? ? H135Ae .80990 .60990 -.02798 .05360 Uiso ? ? H135Ba .89159 .62110 -.01943 .05360 Uiso ? ? H135Be .73941 .62807 -.01470 .05360 Uiso ? ? H136Aa .98617 .61652 .06376 .08690 Uiso ? ? H136Ae .85742 .60747 .10846 .08690 Uiso ? ? H136Ba .78606 .67692 .11905 .06940 Uiso ? ? H136Be .83063 .61605 .12623 .06940 Uiso ? ? H211 .86064 .41439 .18336 .05790 Uiso ? ? H212a .72353 .51401 .19015 .07490 Uiso ? ? H212e .68586 .46119 .23593 .07490 Uiso ? ? H213a .62158 .41870 .11389 .08980 Uiso ? ? H213e .54447 .47362 .11816 .08980 Uiso ? ? H214a .68984 .51527 .03385 .10420 Uiso ? ? H214e .63118 .46342 -.00996 .10420 Uiso ? ? H215a .82139 .41466 .02732 .09230 Uiso ? ? H215e .86097 .46705 -.01884 .09230 Uiso ? ? H216a .92681 .50937 .10167 .07510 Uiso ? ? H216e 1.00113 .45375 .09809 .07510 Uiso ? ? H221 1.16759 .47027 .20329 .05990 Uiso ? ? H222a 1.15834 .37615 .28938 .07560 Uiso ? ? H222e 1.11588 .38378 .19772 .07560 Uiso ? ? H223a 1.33212 .40215 .17011 .08800 Uiso ? ? H223e 1.32852 .34597 .21430 .08800 Uiso ? ? H224a 1.40905 .38519 .33384 .09360 Uiso ? ? H224e 1.50483 .40005 .26734 .09360 Uiso ? ? H225a 1.41627 .48616 .25415 .09390 Uiso ? ? H225e 1.45461 .47691 .34600 .09390 Uiso ? ? H226a 1.23822 .46258 .37166 .07630 Uiso ? ? H226e 1.24323 .51713 .32334 .07630 Uiso ? ? H231 1.01172 .42165 .39731 .06210 Uiso ? ? H232a .75648 .46864 .39313 .07890 Uiso ? ? H232e .87910 .49311 .44244 .07890 Uiso ? ? H233a .88721 .41940 .53076 .09140 Uiso ? ? H233e .74284 .44171 .52693 .09140 Uiso ? ? H234a .67268 .37304 .44367 .09140 Uiso ? ? H234e .74812 .34743 .51975 .09140 Uiso ? ? H235a .93273 .33326 .44757 .09100 Uiso ? ? H235e .81176 .30576 .40059 .09100 Uiso ? ? H236a .79190 .37941 .31231 .07300 Uiso ? ? H236e .93503 .35618 .31156 .07300 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag .0568(4) .0432(3) .0577(4) -.0016(3) .0172(3) -.0018(3) O1 .066(4) .149(7) .090(5) .023(4) .030(4) -.001(5) O2 .080(5) .104(5) .106(6) .005(4) .013(4) -.002(4) C1 .077(7) .065(6) .076(7) .017(5) .032(6) .015(5) C2 .111(10) .117(10) .094(9) .046(8) .050(8) .026(8) F1 .239(10) .195(9) .150(7) .033(7) .105(7) -.046(7) F2 .121(6) .379(14) .126(6) .140(8) .063(5) .077(8) F3 .171(7) .171(8) .180(8) .007(6) .110(6) .055(6) As1 .0667(6) .0489(5) .0440(5) -.0150(4) .0078(4) -.0024(4) C111 .059(5) .046(4) .052(5) -.008(4) .001(4) .006(4) C112 .069(6) .057(5) .060(5) .000(4) -.010(4) -.001(4) C113 .070(6) .083(7) .091(7) .009(5) .012(5) -.002(6) C114 .089(7) .084(7) .071(6) -.003(6) .017(6) -.017(5) C115 .081(6) .062(5) .057(5) .002(5) .001(5) -.013(4) C116 .059(5) .063(5) .055(5) .004(4) -.005(4) -.003(4) C121 .069(6) .085(7) .094(7) -.032(5) .027(5) -.027(6) C122 .072(7) .078(7) .126(9) -.021(5) .016(6) .004(6) C123 .082(9) .143(12) .163(13) -.042(8) .028(8) -.019(10) C124 .073(8) .178(14) .126(11) -.030(9) .012(7) .021(10) C125 .081(8) .142(11) .117(9) .005(8) .010(7) -.030(8) C126 .073(7) .099(8) .117(9) -.008(6) .018(6) -.010(7) C131A .07(2) .041(13) .045(11) -.005(12) .000(13) -.005(9) C131B .035(13) .059(15) .039(10) .008(10) .005(9) -.004(9) C132 .090(7) .073(6) .066(6) -.020(5) .003(5) .008(5) C133A .24(5) .046(16) .055(16) .02(2) .02(3) -.000(13) C133B .11(2) .10(3) .048(17) -.03(2) -.012(15) .03(2) C134A .13(3) .056(15) .047(14) .001(15) -.008(14) -.016(11) C134B .11(2) .08(2) .035(12) .027(15) -.013(12) -.020(11) C135 .093(7) .077(7) .088(7) .002(6) -.028(6) -.020(6) C136A .09(2) .067(15) .046(13) .001(13) -.006(12) -.007(10) C136B .065(15) .047(13) .048(13) -.012(11) -.008(10) -.003(9) As2 .0425(4) .0406(4) .0506(5) -.0014(3) .0136(4) -.0027(4) C211 .046(4) .044(4) .048(4) -.005(3) .008(4) .006(3) C212 .046(5) .070(6) .064(5) .000(4) .013(4) -.000(4) C213 .050(5) .094(7) .071(6) .003(5) .004(5) .001(5) C214 .069(6) .117(8) .064(6) -.000(6) -.005(5) .016(6) C215 .073(6) .101(7) .048(5) -.008(5) .016(5) .004(5) C216 .052(5) .069(5) .060(5) -.003(4) .013(4) .002(4) C221 .042(4) .053(5) .048(4) .006(4) .007(4) -.007(4) C222 .050(5) .061(5) .071(6) .009(4) .012(4) -.011(4) C223 .050(5) .075(6) .086(6) .014(4) .009(5) -.022(5) C224 .042(5) .104(8) .079(6) .011(5) .012(5) .004(5) C225 .052(5) .085(7) .089(7) -.004(5) .008(5) -.018(5) C226 .061(5) .063(5) .059(5) -.002(4) .008(4) -.019(4) C231 .050(5) .047(5) .052(5) .009(4) .014(4) .004(4) C232 .066(6) .070(6) .054(5) -.004(4) .018(4) -.011(4) C233 .080(6) .089(7) .050(5) .009(5) .026(5) .002(5) C234 .073(6) .073(6) .073(6) -.003(5) .027(5) .014(5) C235 .089(7) .060(6) .069(6) -.011(5) .019(5) .010(5) C236 .076(6) .040(4) .058(5) -.007(4) .019(4) .004(4) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 5241(494) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 4579 #ActaC _refine_ls_number_parameters 452 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .069 #ActaC _refine_ls_R_factor_obs .046 #ActaC _refine_ls_wR_factor_all .055 #ActaC _refine_ls_wR_factor_obs .052 #ActaC _refine_ls_goodness_of_fit_all 1.754 #ActaC _refine_ls_goodness_of_fit_obs 2.045 #ActaC _refine_ls_shift/esd_max .049 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.981 #ActaC _refine_diff_density_max 1.004 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag O1 2.514(7) . . ? Ag O2 2.585(7) . . ? Ag As1 2.5057(13) . . ? Ag As2 2.5105(14) . . ? O1 C1 1.219(13) . . ? O2 C1 1.210(12) . . ? C1 C2 1.525(17) . . ? C2 F1 1.305(16) . . ? C2 F2 1.256(15) . . ? C2 F3 1.294(16) . . ? As1 C111 1.958(7) . . ? As1 C121 1.999(9) . . ? As1 C131A 2.04(2) . . ? As1 C131B 1.94(2) . . ? C111 C112 1.530(11) . . ? C111 C116 1.516(10) . . ? C111 H111 .950(7) . . ? C112 C113 1.547(12) . . ? C112 H112a .950(8) . . ? C112 H112e .950(8) . . ? C113 C114 1.514(13) . . ? C113 H113a .950(9) . . ? C113 H113e .950(9) . . ? C114 C115 1.502(13) . . ? C114 H114a .950(9) . . ? C114 H114e .950(9) . . ? C115 C116 1.509(11) . . ? C115 H115a .950(8) . . ? C115 H115e .950(8) . . ? C116 H116a .950(8) . . ? C116 H116e .950(7) . . ? C121 C122 1.521(13) . . ? C121 C126 1.488(14) . . ? C121 H121 .951(9) . . ? C122 C123 1.546(15) . . ? C122 H122a .949(10) . . ? C122 H122e .951(10) . . ? C123 C124 1.44(2) . . ? C123 H123a .951(13) . . ? C123 H123e .950(13) . . ? C124 C125 1.47(2) . . ? C124 H124a .952(13) . . ? C124 H124e .950(11) . . ? C125 C126 1.508(15) . . ? C125 H125a .951(11) . . ? C125 H125e .950(12) . . ? C126 H126a .951(10) . . ? C126 H126e .950(10) . . ? C131A C131B .72(3) . . ? C131A C132 1.51(3) . . ? C131A C136A 1.45(3) . . ? C131A C136B 1.21(3) . . ? C131A H131A .96(3) . . ? C131A H136Ba 1.46(3) . . ? C131B C132 1.59(3) . . ? C131B C136A 1.38(3) . . ? C131B C136B 1.55(3) . . ? C131B H131B .95(2) . . ? C132 C133A 1.60(5) . . ? C132 C133B 1.54(4) . . ? C132 H132Aa .948(9) . . ? C132 H132Ae .951(9) . . ? C132 H132Ba .953(9) . . ? C132 H132Be .949(9) . . ? C133A C133B .74(6) . . ? C133A C134A 1.54(4) . . ? C133A C134B 1.22(5) . . ? C133A H133Aa .95(5) . . ? C133A H133Ae .97(5) . . ? C133A H133Be 1.00(5) . . ? C133A H134Ba 1.40(6) . . ? C133B C134A 1.31(4) . . ? C133B C134B 1.41(5) . . ? C133B H133Ae 1.14(4) . . ? C133B H133Ba .94(4) . . ? C133B H133Be .95(4) . . ? C134A C134B .82(4) . . ? C134A C135 1.52(3) . . ? C134A H133Ba 1.41(3) . . ? C134A H134Aa .95(3) . . ? C134A H134Ae .95(3) . . ? C134A H134Be 1.04(3) . . ? C134B C135 1.54(3) . . ? C134B H133Aa 1.39(3) . . ? C134B H134Ae 1.21(2) . . ? C134B H134Ba .95(3) . . ? C134B H134Be .95(2) . . ? C135 C136A 1.47(2) . . ? C135 C136B 1.64(2) . . ? C135 H135Aa .949(10) . . ? C135 H135Ae .950(10) . . ? C135 H135Ba .951(10) . . ? C135 H135Be .949(10) . . ? C136A C136B .85(3) . . ? C136A H136Aa .95(3) . . ? C136A H136Ae .95(2) . . ? C136A H136Be 1.21(2) . . ? C136B H131A 1.27(2) . . ? C136B H136Ae 1.05(2) . . ? C136B H136Ba .95(2) . . ? C136B H136Be .95(2) . . ? As2 C211 1.965(7) . . ? As2 C221 1.971(7) . . ? As2 C231 1.986(7) . . ? C211 C212 1.521(10) . . ? C211 C216 1.531(11) . . ? C211 H211 .950(7) . . ? C212 C213 1.531(11) . . ? C212 H212a .950(8) . . ? C212 H212e .950(8) . . ? C213 C214 1.531(12) . . ? C213 H213a .949(9) . . ? C213 H213e .950(8) . . ? C214 C215 1.516(13) . . ? C214 H214a .951(10) . . ? C214 H214e .950(9) . . ? C215 C216 1.517(11) . . ? C215 H215a .950(9) . . ? C215 H215e .950(8) . . ? C216 H216a .950(8) . . ? C216 H216e .950(8) . . ? C221 C222 1.483(10) . . ? C221 C226 1.535(10) . . ? C221 H221 .950(7) . . ? C222 C223 1.522(11) . . ? C222 H222a .950(8) . . ? C222 H222e .950(7) . . ? C223 C224 1.510(11) . . ? C223 H223a .950(9) . . ? C223 H223e .949(8) . . ? C224 C225 1.521(13) . . ? C224 H224a .950(9) . . ? C224 H224e .950(8) . . ? C225 C226 1.520(11) . . ? C225 H225a .950(9) . . ? C225 H225e .950(8) . . ? C226 H226a .950(8) . . ? C226 H226e .950(8) . . ? C231 C232 1.526(11) . . ? C231 C236 1.510(10) . . ? C231 H231 .950(7) . . ? C232 C233 1.548(11) . . ? C232 H232a .950(8) . . ? C232 H232e .950(8) . . ? C233 C234 1.477(12) . . ? C233 H233a .950(8) . . ? C233 H233e .950(9) . . ? C234 C235 1.520(12) . . ? C234 H234a .950(8) . . ? C234 H234e .950(9) . . ? C235 C236 1.519(11) . . ? C235 H235a .949(8) . . ? C235 H235e .950(8) . . ? C236 H236a .950(8) . . ? C236 H236e .950(8) . . ? H131A H136Ba .8018(3) . . ? H132Aa H132Be .7415(3) . . ? H132Ae H132Ba .7410(3) . . ? H133Aa H134Ba .8860(3) . . ? H133Ae H133Be .31859(11) . . ? H133Ba H134Aa .9498(3) . . ? H134Ae H134Be .45522(13) . . ? H135Aa H135Be .8704(3) . . ? H135Ae H135Ba .8701(4) . . ? H135Ae H135Be .8775(3) . . ? H136Ae H136Be .46159(13) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag C1 2.826(11) . . ? Ag C111 3.742(7) . . ? Ag C116 3.968(8) . . ? Ag C121 3.739(9) . . ? Ag C131A 3.76(2) . . ? Ag C131B 3.70(2) . . ? Ag C136A 3.80(2) . . ? Ag C136B 3.70(2) . . ? Ag C211 3.667(7) . . ? Ag C212 3.764(8) . . ? Ag C221 3.798(7) . . ? Ag C231 3.870(7) . . ? Ag C232 3.816(8) . . ? Ag H112a 3.4736(14) . . ? Ag H116a 3.3497(13) . . ? Ag H121 3.7095(15) . . ? Ag H126e 3.4749(15) . . ? Ag H136Ae 3.1902(15) . . ? Ag H136Be 3.0439(13) . . ? Ag H212a 3.1554(11) . . ? Ag H216a 3.6074(15) . . ? Ag H226e 3.4009(15) . . ? Ag H232a 3.7470(12) . . ? Ag H232e 3.3339(12) . . ? Ag H233a 3.2474(14) . 3_766 ? O1 O2 2.191(10) . . ? O1 C2 2.296(15) . . ? O1 F1 3.362(11) . . ? O1 F2 2.612(11) . . ? O1 F3 3.031(11) . . ? O1 As1 4.102(7) . . ? O1 As2 4.001(7) . . ? O1 H112a 2.929(7) . . ? O1 H124e 3.005(7) . 1_455 ? O1 H125a 2.789(6) . 1_455 ? O1 H212a 2.968(7) . . ? O1 H232a 3.263(8) . . ? O2 C2 2.349(15) . . ? O2 F1 2.667(12) . . ? O2 F2 3.404(10) . . ? O2 F3 2.980(11) . . ? O2 As1 4.105(7) . . ? O2 As2 4.255(7) . . ? O2 H112a 3.264(7) . . ? O2 H116a 2.739(7) . . ? O2 H231 3.161(7) . 3_766 ? O2 H232e 2.793(7) . . ? O2 H233a 2.788(7) . 3_766 ? O2 H235a 3.239(7) . 3_766 ? C1 F1 2.356(14) . . ? C1 F2 2.365(13) . . ? C1 F3 2.339(13) . . ? F1 F2 2.047(11) . . ? F1 F3 2.019(12) . . ? F1 H114a 3.253(9) . . ? F1 H132Ae 3.260(9) . 4_465 ? F1 H132Be 3.101(9) . 4_465 ? F1 H133Ae 3.020(9) . 4_465 ? F1 H133Be 3.101(9) . 4_465 ? F1 H224a 2.747(9) . 3_766 ? F2 F3 2.052(12) . . ? F2 C234 3.415(12) . 3_666 ? F2 H121 3.278(8) . 1_455 ? F2 H123a 2.979(9) . 1_455 ? F2 H125a 2.812(8) . 1_455 ? F2 H133Ae 2.870(11) . 4_465 ? F2 H133Be 3.060(11) . 4_465 ? F2 H233e 3.258(9) . 3_666 ? F2 H234a 3.109(8) . 3_666 ? F2 H234e 2.991(8) . 3_666 ? F3 F3 3.671(11) . 3_666 ? F3 H224a 3.213(8) . 3_766 ? F3 H225e 3.006(8) . 3_766 ? F3 H226a 2.885(8) . 3_766 ? F3 H232a 3.297(8) . . ? As1 C112 2.871(8) . . ? As1 C116 2.840(8) . . ? As1 C122 2.995(9) . . ? As1 C126 2.887(10) . . ? As1 C132 2.983(9) . . ? As1 C136A 2.91(2) . . ? As1 C136B 2.80(2) . . ? As1 As2 4.674(2) . . ? As1 H111 2.4472(13) . . ? As1 H112a 2.9248(14) . . ? As1 H112e 3.0313(13) . . ? As1 H116a 2.8806(15) . . ? As1 H116e 2.9739(13) . . ? As1 H121 2.4233(13) . . ? As1 H122a 3.1479(13) . . ? As1 H122e 3.1096(13) . . ? As1 H126a 3.0176(13) . . ? As1 H126e 2.9468(13) . . ? As1 H131A 2.4900(11) . . ? As1 H131B 2.3923(13) . . ? As1 H132Aa 3.0985(14) . . ? As1 H132Ae 3.0853(13) . . ? As1 H132Ba 3.1471(12) . . ? As1 H132Be 3.1292(13) . . ? As1 H136Aa 3.0462(15) . . ? As1 H136Ae 2.9607(11) . . ? As1 H136Ba 2.9836(13) . . ? As1 H136Be 2.8455(11) . . ? C111 C113 2.533(12) . . ? C111 C114 2.947(12) . . ? C111 C115 2.530(10) . . ? C111 H112a 2.048(7) . . ? C111 H112e 2.048(7) . . ? C111 H113a 2.738(7) . . ? C111 H115a 2.751(7) . . ? C111 H116a 2.028(7) . . ? C111 H116e 2.028(7) . . ? C112 C114 2.516(12) . . ? C112 C115 2.940(11) . . ? C112 C116 2.503(11) . . ? C112 H111 2.036(8) . . ? C112 H113a 2.064(8) . . ? C112 H113e 2.064(8) . . ? C112 H114a 2.702(8) . . ? C112 H116a 2.722(8) . . ? C112 H131A 2.707(8) . . ? C113 C115 2.484(12) . . ? C113 C116 2.908(11) . . ? C113 H111 2.740(9) . . ? C113 H112a 2.063(9) . . ? C113 H112e 2.064(10) . . ? C113 H114a 2.034(9) . . ? C113 H114e 2.034(10) . . ? C113 H115a 2.683(9) . . ? C114 C116 2.479(12) . . ? C114 H112a 2.723(9) . . ? C114 H113a 2.035(9) . . ? C114 H113e 2.035(9) . . ? C114 H115a 2.024(10) . . ? C114 H115e 2.024(9) . . ? C114 H116a 2.688(9) . . ? C115 H111 2.758(8) . . ? C115 H113a 2.678(8) . . ? C115 H114a 2.024(9) . . ? C115 H114e 2.023(9) . . ? C115 H116a 2.022(8) . . ? C115 H116e 2.022(9) . . ? C116 H111 2.037(7) . . ? C116 H112a 2.732(7) . . ? C116 H114a 2.678(8) . . ? C116 H115a 2.030(8) . . ? C116 H115e 2.030(8) . . ? C121 C123 2.497(15) . . ? C121 C124 2.923(15) . . ? C121 C125 2.481(15) . . ? C121 C131B 2.98(2) . . ? C121 H122a 2.045(9) . . ? C121 H122e 2.046(9) . . ? C121 H123a 2.713(9) . . ? C121 H125a 2.733(9) . . ? C121 H126a 2.008(9) . . ? C121 H126e 2.008(9) . . ? C122 C124 2.522(16) . . ? C122 C125 2.906(15) . . ? C122 C126 2.499(14) . . ? C122 H121 1.968(10) . . ? C122 H123a 2.052(9) . . ? C122 H123e 2.051(9) . . ? C122 H124a 2.772(10) . . ? C122 H126a 2.730(10) . . ? C123 C125 2.426(18) . . ? C123 C126 2.888(16) . . ? C123 H121 2.610(13) . . ? C123 H122a 2.068(12) . . ? C123 H122e 2.069(12) . . ? C123 H124a 1.967(14) . . ? C123 H124e 1.968(12) . . ? C123 H125a 2.695(13) . . ? C124 C126 2.521(16) . . ? C124 H122a 2.777(12) . . ? C124 H123a 1.960(13) . . ? C124 H123e 1.962(15) . . ? C124 H125a 1.984(15) . . ? C124 H125e 1.984(15) . . ? C124 H126a 2.791(12) . . ? C125 H121 2.666(12) . . ? C125 H123a 2.676(12) . . ? C125 H124a 1.995(12) . . ? C125 H124e 1.995(12) . . ? C125 H126a 2.027(11) . . ? C125 H126e 2.027(11) . . ? C126 H121 2.010(11) . . ? C126 H122a 2.736(10) . . ? C126 H124a 2.796(10) . . ? C126 H125a 2.016(10) . . ? C126 H125e 2.016(10) . . ? C126 H131B 2.666(10) . . ? C131A C133A 2.55(5) . . ? C131A C133B 2.50(4) . . ? C131A C134A 2.92(3) . . ? C131A C134B 2.71(3) . . ? C131A C135 2.41(3) . . ? C131A H112e 2.76(2) . . ? C131A H131B 1.64(2) . . ? C131A H132Aa 2.03(3) . . ? C131A H132Ae 2.03(2) . . ? C131A H132Ba 1.71(2) . . ? C131A H132Be 2.23(2) . . ? C131A H134Ba 2.76(2) . . ? C131A H135Aa 2.60(2) . . ? C131A H135Ba 2.78(2) . . ? C131A H136Aa 1.97(2) . . ? C131A H136Ae 1.98(2) . . ? C131A H136Be 1.91(2) . . ? C131B C133A 2.74(5) . . ? C131B C133B 2.50(4) . . ? C131B C134A 2.95(3) . . ? C131B C134B 2.94(3) . . ? C131B C135 2.53(2) . . ? C131B H126a 2.75(2) . . ? C131B H131A 1.67(2) . . ? C131B H132Aa 1.74(2) . . ? C131B H132Ae 2.25(3) . . ? C131B H132Ba 2.12(2) . . ? C131B H132Be 2.11(2) . . ? C131B H133Ba 2.58(2) . . ? C131B H135Ba 2.65(2) . . ? C131B H136Aa 1.53(2) . . ? C131B H136Ae 2.01(2) . . ? C131B H136Ba 2.09(2) . . ? C131B H136Be 2.09(2) . . ? C132 C134A 2.57(3) . . ? C132 C134B 2.41(3) . . ? C132 C135 2.904(13) . . ? C132 C136A 2.50(2) . . ? C132 C136B 2.46(2) . . ? C132 H131A 1.963(9) . . ? C132 H131B 2.093(9) . . ? C132 H133Aa 2.125(9) . . ? C132 H133Ae 2.124(9) . . ? C132 H133Ba 2.046(9) . . ? C132 H133Be 2.047(9) . . ? C132 H134Aa 2.782(9) . . ? C132 H134Ba 2.510(9) . . ? C132 H136Aa 2.728(9) . . ? C132 H136Ba 2.574(9) . . ? C133A C135 2.48(4) . . ? C133A C136A 2.94(4) . . ? C133A C136B 2.89(5) . . ? C133A H131A 2.66(5) . . ? C133A H132Aa 2.11(5) . . ? C133A H132Ae 2.11(5) . . ? C133A H132Ba 1.76(4) . . ? C133A H132Be 2.24(5) . . ? C133A H133Ba 1.67(5) . . ? C133A H134Aa 2.07(4) . . ? C133A H134Ae 2.07(4) . . ? C133A H134Be 1.82(5) . . ? C133A H135Aa 2.63(5) . . ? C133B C135 2.37(4) . . ? C133B C136A 2.71(4) . . ? C133B C136B 2.88(4) . . ? C133B H131B 2.64(4) . . ? C133B H132Aa 1.72(4) . . ? C133B H132Ae 2.27(4) . . ? C133B H132Ba 2.07(4) . . ? C133B H132Be 2.07(4) . . ? C133B H133Aa 1.68(4) . . ? C133B H134Aa 1.51(4) . . ? C133B H134Ae 2.04(4) . . ? C133B H134Ba 1.96(4) . . ? C133B H134Be 1.95(4) . . ? C133B H135Aa 2.79(4) . . ? C133B H135Ba 2.52(4) . . ? C134A C136A 2.49(3) . . ? C134A C136B 2.74(3) . . ? C134A H133Aa 2.07(3) . . ? C134A H133Ae 2.07(3) . . ? C134A H133Be 1.93(3) . . ? C134A H134Ba 1.77(3) . . ? C134A H135Aa 2.03(3) . . ? C134A H135Ae 2.03(3) . . ? C134A H135Ba 1.64(2) . . ? C134A H135Be 2.16(3) . . ? C134A H136Aa 2.69(2) . . ? C134B C136A 2.54(3) . . ? C134B C136B 2.51(3) . . ? C134B H131A 2.72(2) . . ? C134B H132Ba 2.55(2) . . ? C134B H133Ae 1.96(3) . . ? C134B H133Ba 1.94(3) . . ? C134B H133Be 1.94(3) . . ? C134B H134Aa 1.75(3) . . ? C134B H135Aa 1.64(3) . . ? C134B H135Ae 2.27(3) . . ? C134B H135Ba 2.07(3) . . ? C134B H135Be 2.07(3) . . ? C134B H136Ba 2.64(2) . . ? C135 H131A 2.542(10) . . ? C135 H131B 2.721(10) . . ? C135 H133Aa 2.711(10) . . ? C135 H133Ba 2.451(10) . . ? C135 H134Aa 2.045(10) . . ? C135 H134Ae 2.044(10) . . ? C135 H134Ba 2.064(10) . . ? C135 H134Be 2.064(10) . . ? C135 H136Aa 1.991(10) . . ? C135 H136Ae 1.990(10) . . ? C135 H136Ba 2.171(10) . . ? C135 H136Be 2.171(10) . . ? C136A H131A 1.95(2) . . ? C136A H131B 1.59(3) . . ? C136A H132Aa 2.76(2) . . ? C136A H133Ba 2.69(2) . . ? C136A H134Aa 2.69(2) . . ? C136A H135Aa 1.99(2) . . ? C136A H135Ae 1.99(2) . . ? C136A H135Ba 1.60(2) . . ? C136A H135Be 2.17(2) . . ? C136A H136Ba 1.79(2) . . ? C136B H131B 2.15(2) . . ? C136B H132Ba 2.58(2) . . ? C136B H134Ba 2.60(2) . . ? C136B H135Aa 1.72(2) . . ? C136B H135Ae 2.32(2) . . ? C136B H135Ba 2.17(2) . . ? C136B H135Be 2.17(2) . . ? C136B H136Aa 1.77(2) . . ? As2 C212 2.855(7) . . ? As2 C216 2.911(8) . . ? As2 C222 2.963(8) . . ? As2 C226 2.877(8) . . ? As2 C232 2.879(8) . . ? As2 C236 2.966(7) . . ? As2 H211 2.4328(10) . . ? As2 H212a 2.9392(13) . . ? As2 H212e 2.9619(16) . . ? As2 H216a 2.9946(15) . . ? As2 H216e 3.0493(16) . . ? As2 H221 2.3908(12) . . ? As2 H222a 3.1216(13) . . ? As2 H222e 3.0706(12) . . ? As2 H226a 3.0241(14) . . ? As2 H226e 2.9292(14) . . ? As2 H231 2.4244(11) . . ? As2 H232a 3.0030(13) . . ? As2 H232e 2.9555(15) . . ? As2 H236a 3.1111(12) . . ? As2 H236e 3.0699(15) . . ? C211 C213 2.525(10) . . ? C211 C214 2.955(11) . . ? C211 C215 2.523(10) . . ? C211 H212a 2.037(7) . . ? C211 H212e 2.037(7) . . ? C211 H213a 2.732(7) . . ? C211 H215a 2.728(7) . . ? C211 H216a 2.047(7) . . ? C211 H216e 2.047(7) . . ? C212 C214 2.517(12) . . ? C212 C215 2.928(11) . . ? C212 C216 2.509(11) . . ? C212 H211 2.048(8) . . ? C212 H213a 2.050(8) . . ? C212 H213e 2.049(7) . . ? C212 H214a 2.716(8) . . ? C212 H216a 2.726(8) . . ? C213 C215 2.500(12) . . ? C213 C216 2.935(11) . . ? C213 H211 2.732(8) . . ? C213 H212a 2.046(8) . . ? C213 H212e 2.046(8) . . ? C213 H214a 2.051(9) . . ? C213 H214e 2.051(9) . . ? C213 H215a 2.694(8) . . ? C214 C216 2.506(11) . . ? C214 H212a 2.716(9) . . ? C214 H213a 2.050(9) . . ? C214 H213e 2.050(9) . . ? C214 H215a 2.034(10) . . ? C214 H215e 2.034(9) . . ? C214 H216a 2.713(9) . . ? C215 H211 2.708(8) . . ? C215 H213a 2.699(9) . . ? C215 H214a 2.038(9) . . ? C215 H214e 2.038(9) . . ? C215 H216a 2.033(9) . . ? C215 H216e 2.033(8) . . ? C216 H211 2.021(8) . . ? C216 H212a 2.721(8) . . ? C216 H214a 2.709(7) . . ? C216 H215a 2.034(8) . . ? C216 H215e 2.034(8) . . ? C221 C223 2.480(11) . . ? C221 C224 2.939(10) . . ? C221 C225 2.524(11) . . ? C221 H222a 2.005(7) . . ? C221 H222e 2.005(7) . . ? C221 H223a 2.685(7) . . ? C221 H225a 2.753(7) . . ? C221 H226a 2.050(7) . . ? C221 H226e 2.051(7) . . ? C222 C224 2.513(11) . . ? C222 C225 2.925(11) . . ? C222 C226 2.499(11) . . ? C222 H221 1.919(8) . . ? C222 H223a 2.037(8) . . ? C222 H223e 2.037(8) . . ? C222 H224a 2.730(7) . . ? C222 H226a 2.732(8) . . ? C223 C225 2.492(12) . . ? C223 C226 2.920(11) . . ? C223 H221 2.582(8) . . ? C223 H222a 2.040(8) . . ? C223 H222e 2.040(8) . . ? C223 H224a 2.031(8) . . ? C223 H224e 2.031(8) . . ? C223 H225a 2.715(8) . . ? C224 C226 2.526(12) . . ? C224 H222a 2.718(8) . . ? C224 H223a 2.027(8) . . ? C224 H223e 2.027(9) . . ? C224 H225a 2.036(9) . . ? C224 H225e 2.036(9) . . ? C224 H226a 2.762(9) . . ? C225 H221 2.725(8) . . ? C225 H223a 2.701(9) . . ? C225 H224a 2.041(9) . . ? C225 H224e 2.041(9) . . ? C225 H226a 2.037(9) . . ? C225 H226e 2.037(9) . . ? C226 H221 2.074(7) . . ? C226 H222a 2.710(8) . . ? C226 H224a 2.756(8) . . ? C226 H225a 2.035(8) . . ? C226 H225e 2.035(8) . . ? C231 C233 2.523(11) . . ? C231 C234 2.926(11) . . ? C231 C235 2.493(11) . . ? C231 H232a 2.046(7) . . ? C231 H232e 2.046(7) . . ? C231 H233a 2.746(7) . . ? C231 H235a 2.691(7) . . ? C231 H236a 2.030(7) . . ? C231 H236e 2.030(7) . . ? C232 C234 2.515(12) . . ? C232 C235 2.936(11) . . ? C232 C236 2.506(11) . . ? C232 H231 2.063(8) . . ? C232 H233a 2.059(8) . . ? C232 H233e 2.059(8) . . ? C232 H234a 2.729(8) . . ? C232 H236a 2.703(8) . . ? C233 C235 2.481(12) . . ? C233 C236 2.917(11) . . ? C233 H231 2.720(9) . . ? C233 H232a 2.066(8) . . ? C233 H232e 2.066(9) . . ? C233 H234a 1.998(8) . . ? C233 H234e 1.998(9) . . ? C233 H235a 2.694(9) . . ? C234 C236 2.498(12) . . ? C234 H232a 2.756(9) . . ? C234 H233a 1.996(8) . . ? C234 H233e 1.996(9) . . ? C234 H235a 2.040(9) . . ? C234 H235e 2.039(9) . . ? C234 H236a 2.694(9) . . ? C235 H231 2.611(8) . . ? C235 H233a 2.695(8) . . ? C235 H234a 2.037(9) . . ? C235 H234e 2.036(9) . . ? C235 H236a 2.039(8) . . ? C235 H236e 2.038(9) . . ? C236 H231 1.968(7) . . ? C236 H232a 2.730(7) . . ? C236 H234a 2.699(8) . . ? C236 H235a 2.039(7) . . ? C236 H235e 2.038(7) . . ? H111 H112e 2.2859(10) . . ? H111 H116e 2.2863(8) . . ? H111 H122e 2.5278(12) . . ? H111 H132Ae 2.5881(13) . . ? H111 H223e 2.5425(8) . 2_755 ? H112a H112e 1.5513(5) . . ? H112a H113e 2.3290(8) . . ? H112a H114a 2.5648(11) . . ? H112e H113a 2.3296(8) . . ? H112e H113e 2.3662(7) . . ? H112e H131A 2.0619(7) . . ? H112e H136Ba 2.4688(8) . . ? H113a H113e 1.5513(6) . . ? H113a H114e 2.3097(11) . . ? H113a H115a 2.5295(9) . . ? H113e H114a 2.3092(7) . . ? H113e H114e 2.3270(8) . . ? H114a H114e 1.5514(7) . . ? H114a H115e 2.2911(10) . . ? H114a H116a 2.5399(9) . . ? H114e H115a 2.2911(10) . . ? H114e H115e 2.3204(9) . . ? H115a H115e 1.5514(5) . . ? H115a H116e 2.2816(8) . . ? H115e H116a 2.2776(8) . . ? H115e H116e 2.3258(7) . . ? H115e H124a 2.5987(10) . 4_465 ? H115e H134Ba 2.5998(13) . 4_565 ? H116a H116e 1.5513(6) . . ? H116e H122e 2.5782(9) . . ? H116e H134Ba 2.5698(8) . 4_565 ? H116e H134Be 2.5248(8) . 4_565 ? H121 H122e 2.2272(9) . . ? H121 H123a 2.4755(10) . . ? H121 H125a 2.5771(9) . . ? H121 H126e 2.2863(8) . . ? H122a H122e 1.5514(7) . . ? H122a H123e 2.3102(10) . . ? H122a H132Aa 2.3958(8) . . ? H122a H132Be 2.2028(8) . . ? H122e H123a 2.3016(9) . . ? H122e H123e 2.3729(10) . . ? H122e H223e 2.5669(10) . 2_755 ? H123a H123e 1.5511(5) . . ? H123a H124e 2.1825(6) . . ? H123a H125a 2.5997(11) . . ? H123e H124a 2.1860(7) . . ? H123e H124e 2.2834(8) . . ? H124a H124e 1.5514(5) . . ? H124a H125e 2.2018(9) . . ? H124e H125a 2.1978(6) . . ? H124e H125e 2.3208(7) . . ? H124e H136Ba 2.4585(9) . 1_655 ? H125a H125e 1.5514(7) . . ? H125a H126e 2.2392(10) . . ? H125e H126a 2.2442(10) . . ? H125e H126e 2.3459(10) . . ? H126a H126e 1.5512(5) . . ? H126a H131B 2.0173(9) . . ? H131A H131B 2.5856(9) . . ? H131A H132Ae 2.2171(7) . . ? H131A H132Ba 1.6648(5) . . ? H131A H133Aa 2.5937(10) . . ? H131A H134Ba 2.4524(10) . . ? H131A H135Aa 2.3675(8) . . ? H131A H136Ae 2.2269(10) . . ? H131A H136Be 1.9844(9) . . ? H131B H132Aa 1.8069(8) . . ? H131B H132Be 2.3945(11) . . ? H131B H133Ba 2.3717(9) . . ? H131B H135Ba 2.4931(8) . . ? H131B H136Aa 1.1223(3) . . ? H131B H136Ae 2.2683(9) . . ? H131B H136Be 2.5071(11) . . ? H132Aa H132Ae 1.5513(4) . . ? H132Aa H132Ba 1.8564(7) . . ? H132Aa H133Ae 2.3652(7) . . ? H132Aa H133Ba 1.8128(7) . . ? H132Aa H133Be 2.1855(7) . . ? H132Ae H132Be 1.0032(4) . . ? H132Ae H133Aa 2.3669(8) . . ? H132Ae H133Ae 2.4571(12) . . ? H132Ae H133Be 2.4769(12) . . ? H132Ba H132Be 1.5514(7) . . ? H132Ba H133Aa 1.8271(7) . . ? H132Ba H133Ae 2.3448(11) . . ? H132Ba H133Be 2.3973(11) . . ? H132Ba H134Ba 2.2889(7) . . ? H132Ba H136Ba 2.3289(8) . . ? H132Be H133Ae 2.4045(9) . . ? H132Be H133Ba 2.3905(8) . . ? H132Be H133Be 2.3066(10) . . ? H133Aa H133Ae 1.5514(6) . . ? H133Aa H133Ba 2.5920(9) . . ? H133Aa H133Be 1.7339(7) . . ? H133Aa H134Ae 2.3331(8) . . ? H133Aa H134Be 1.9414(7) . . ? H133Aa H135Aa 2.5220(10) . . ? H133Aa H234e 2.3944(10) . 2_655 ? H133Aa H235e 2.5395(7) . 2_655 ? H133Ae H133Ba 1.8440(7) . . ? H133Ae H134Aa 2.3340(10) . . ? H133Ae H134Ae 2.3921(7) . . ? H133Ae H134Ba 2.1877(8) . . ? H133Ae H134Be 2.1983(7) . . ? H133Ba H133Be 1.5513(6) . . ? H133Ba H134Ae 2.1819(9) . . ? H133Ba H134Be 2.2870(10) . . ? H133Ba H135Ba 2.2244(7) . . ? H133Ba H136Aa 2.5038(8) . . ? H133Be H134Aa 2.0881(9) . . ? H133Be H134Ae 2.3255(7) . . ? H133Be H134Ba 2.2923(9) . . ? H133Be H134Be 2.1859(7) . . ? H134Aa H134Ae 1.5514(6) . . ? H134Aa H134Be 1.8135(7) . . ? H134Aa H135Ae 2.3228(7) . . ? H134Aa H135Ba 1.6789(5) . . ? H134Aa H136Aa 2.5416(10) . . ? H134Aa H222e 2.5866(9) . 3_765 ? H134Ae H134Ba 1.9506(7) . . ? H134Ae H135Aa 2.3151(8) . . ? H134Ae H135Ae 2.3164(8) . . ? H134Ae H135Ba 2.2158(7) . . ? H134Ae H135Be 2.3245(7) . . ? H134Ae H222e 2.4513(8) . 3_765 ? H134Ae H223e 2.5151(8) . 3_765 ? H134Ba H134Be 1.5514(6) . . ? H134Ba H135Aa 1.7134(7) . . ? H134Ba H135Be 2.4067(11) . . ? H134Ba H136Ba 2.3689(9) . . ? H134Be H135Aa 2.1752(7) . . ? H134Be H135Ae 2.4791(10) . . ? H134Be H135Ba 2.4108(8) . . ? H134Be H135Be 2.3394(7) . . ? H135Aa H135Ae 1.5513(5) . . ? H135Aa H135Ba 1.8815(7) . . ? H135Aa H136Ae 2.2551(6) . . ? H135Aa H136Ba 1.8192(8) . . ? H135Aa H136Be 2.2514(8) . . ? H135Ae H136Aa 2.2585(8) . . ? H135Ae H136Ae 2.2652(11) . . ? H135Ae H136Be 2.5373(12) . . ? H135Ba H135Be 1.5513(8) . . ? H135Ba H136Aa 1.6185(6) . . ? H135Ba H136Ae 2.1818(10) . . ? H135Ba H136Be 2.5187(11) . . ? H135Ba H216e 2.5223(7) . 3_765 ? H135Be H136Ae 2.3345(9) . . ? H135Be H136Ba 2.5187(10) . . ? H135Be H136Be 2.4542(10) . . ? H136Aa H136Ae 1.5512(6) . . ? H136Aa H136Be 1.9335(7) . . ? H136Ae H136Ba 1.8512(7) . . ? H136Ae H216a 2.4943(10) . . ? H136Ba H136Be 1.5513(6) . . ? H211 H212e 2.3159(8) . . ? H211 H213a 2.5991(11) . . ? H211 H215a 2.5722(12) . . ? H211 H216e 2.2733(7) . . ? H211 H236a 2.4318(9) . . ? H212a H212e 1.5513(5) . . ? H212a H213e 2.3111(7) . . ? H212a H214a 2.5724(12) . . ? H212a H216a 2.5970(9) . . ? H212e H213a 2.3129(9) . . ? H212e H213e 2.3466(8) . . ? H212e H224e 2.4386(8) . 1_455 ? H212e H236a 2.5512(8) . . ? H213a H213e 1.5512(6) . . ? H213a H214e 2.3193(9) . . ? H213a H215a 2.5481(9) . . ? H213e H214a 2.3199(7) . . ? H213e H214e 2.3507(10) . . ? H214a H214e 1.5514(5) . . ? H214a H215e 2.3052(7) . . ? H214a H216a 2.5719(11) . . ? H214e H215a 2.3035(8) . . ? H214e H215e 2.3336(11) . . ? H215a H215e 1.5512(5) . . ? H215a H216e 2.2938(7) . . ? H215e H216a 2.2933(8) . . ? H215e H216e 2.3317(8) . . ? H216a H216e 1.5512(6) . . ? H216e H221 2.3628(8) . . ? H216e H222e 2.5836(7) . . ? H221 H222e 2.1705(9) . . ? H221 H223a 2.4347(8) . . ? H221 H226e 2.3632(8) . . ? H222a H222e 1.5513(7) . . ? H222a H223e 2.3028(8) . . ? H222a H224a 2.5932(12) . . ? H222a H236e 2.3567(11) . . ? H222e H223a 2.3017(10) . . ? H222e H223e 2.3327(10) . . ? H223a H223e 1.5513(6) . . ? H223a H224e 2.2843(8) . . ? H223a H225a 2.5808(8) . . ? H223e H224a 2.2862(8) . . ? H223e H224e 2.3339(7) . . ? H224a H224e 1.5513(5) . . ? H224a H225e 2.2867(10) . . ? H224e H225a 2.2842(9) . . ? H224e H225e 2.3511(8) . . ? H225a H225e 1.5514(7) . . ? H225a H226e 2.2765(8) . . ? H225e H226a 2.2778(11) . . ? H225e H226e 2.3526(10) . . ? H226a H226e 1.5511(6) . . ? H226a H231 2.5537(10) . . ? H231 H232e 2.3463(7) . . ? H231 H235a 2.4585(9) . . ? H231 H236e 2.2327(7) . . ? H232a H232e 1.5512(5) . . ? H232a H233e 2.3113(10) . . ? H232a H236a 2.5857(9) . . ? H232e H233a 2.3081(8) . . ? H232e H233e 2.3772(7) . . ? H233a H233e 1.5512(7) . . ? H233a H234e 2.2447(8) . . ? H233a H235a 2.5640(9) . . ? H233e H234a 2.2460(7) . . ? H233e H234e 2.3002(10) . . ? H234a H234e 1.5513(5) . . ? H234a H235e 2.3002(7) . . ? H234a H236a 2.5496(10) . . ? H234e H235a 2.3019(8) . . ? H234e H235e 2.3370(8) . . ? H235a H235e 1.5513(5) . . ? H235a H236e 2.3092(11) . . ? H235e H236a 2.3087(8) . . ? H235e H236e 2.3344(7) . . ? H236a H236e 1.5512(7) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC O1 Ag O2 50.9(2) . . . ? O1 Ag As1 109.61(17) . . . ? O1 Ag As2 105.55(17) . . . ? O2 Ag As1 107.47(16) . . . ? O2 Ag As2 113.21(15) . . . ? As1 Ag As2 137.41(4) . . . ? Ag O1 C1 91.7(6) . . . ? Ag O2 C1 88.5(6) . . . ? O1 C1 O2 128.8(10) . . . ? O1 C1 C2 113.2(9) . . . ? O2 C1 C2 118.0(10) . . . ? C1 C2 F1 112.5(10) . . . ? C1 C2 F2 116.2(10) . . . ? C1 C2 F3 111.8(10) . . . ? F1 C2 F2 106.1(11) . . . ? F1 C2 F3 101.9(10) . . . ? F2 C2 F3 107.1(11) . . . ? Ag As1 C111 113.4(2) . . . ? Ag As1 C121 111.7(3) . . . ? Ag As1 C131A 111.1(7) . . . ? Ag As1 C131B 112.0(7) . . . ? C111 As1 C121 105.4(3) . . . ? C111 As1 C131A 98.4(7) . . . ? C111 As1 C131B 114.7(8) . . . ? C121 As1 C131A 116.1(8) . . . ? C121 As1 C131B 98.4(7) . . . ? C131A As1 C131B 20.5(9) . . . ? As1 C111 C112 110.2(5) . . . ? As1 C111 C116 109.0(5) . . . ? As1 C111 H111 109.7(5) . . . ? C112 C111 C116 110.5(6) . . . ? C112 C111 H111 108.1(6) . . . ? C116 C111 H111 109.3(6) . . . ? C111 C112 C113 110.8(6) . . . ? C111 C112 H112a 109.2(7) . . . ? C111 C112 H112e 109.1(7) . . . ? C113 C112 H112a 109.1(7) . . . ? C113 C112 H112e 109.1(7) . . . ? H112a C112 H112e 109.5(8) . . . ? C112 C113 C114 110.6(7) . . . ? C112 C113 H113a 109.2(8) . . . ? C112 C113 H113e 109.2(8) . . . ? C114 C113 H113a 109.2(8) . . . ? C114 C113 H113e 109.2(9) . . . ? H113a C113 H113e 109.5(9) . . . ? C113 C114 C115 110.9(7) . . . ? C113 C114 H114a 109.1(8) . . . ? C113 C114 H114e 109.2(8) . . . ? C115 C114 H114a 109.1(8) . . . ? C115 C114 H114e 109.1(8) . . . ? H114a C114 H114e 109.4(9) . . . ? C114 C115 C116 110.8(7) . . . ? C114 C115 H115a 109.1(7) . . . ? C114 C115 H115e 109.1(8) . . . ? C116 C115 H115a 109.2(7) . . . ? C116 C115 H115e 109.1(7) . . . ? H115a C115 H115e 109.5(8) . . . ? C111 C116 C115 113.5(6) . . . ? C111 C116 H116a 108.5(7) . . . ? C111 C116 H116e 108.5(7) . . . ? C115 C116 H116a 108.5(7) . . . ? C115 C116 H116e 108.4(7) . . . ? H116a C116 H116e 109.5(7) . . . ? As1 C121 C122 115.9(6) . . . ? As1 C121 C126 110.9(6) . . . ? As1 C121 H121 104.8(7) . . . ? C122 C121 C126 112.3(8) . . . ? C122 C121 H121 103.1(8) . . . ? C126 C121 H121 109.0(8) . . . ? C121 C122 C123 109.0(8) . . . ? C121 C122 H122a 109.6(8) . . . ? C121 C122 H122e 109.5(9) . . . ? C123 C122 H122a 109.6(10) . . . ? C123 C122 H122e 109.6(9) . . . ? H122a C122 H122e 109.5(9) . . . ? C122 C123 C124 114.9(10) . . . ? C122 C123 H123a 108.1(11) . . . ? C122 C123 H123e 108.1(10) . . . ? C124 C123 H123a 108.0(11) . . . ? C124 C123 H123e 108.2(12) . . . ? H123a C123 H123e 109.3(12) . . . ? C123 C124 C125 112.5(10) . . . ? C123 C124 H124a 108.6(13) . . . ? C123 C124 H124e 108.8(12) . . . ? C125 C124 H124a 108.8(12) . . . ? C125 C124 H124e 108.9(13) . . . ? H124a C124 H124e 109.4(12) . . . ? C124 C125 C126 115.4(10) . . . ? C124 C125 H125a 107.9(10) . . . ? C124 C125 H125e 108.0(11) . . . ? C126 C125 H125a 108.0(10) . . . ? C126 C125 H125e 108.0(10) . . . ? H125a C125 H125e 109.5(12) . . . ? C121 C126 C125 111.8(8) . . . ? C121 C126 H126a 108.8(9) . . . ? C121 C126 H126e 108.9(9) . . . ? C125 C126 H126a 108.9(10) . . . ? C125 C126 H126e 109.0(9) . . . ? H126a C126 H126e 109.4(10) . . . ? As1 C131A C131B 72(3) . . . ? As1 C131A C132 113.4(14) . . . ? As1 C131A C136A 111.7(15) . . . ? As1 C131A C136B 116.3(18) . . . ? As1 C131A H131A 106.7(18) . . . ? As1 C131A H136Ba 115.7(14) . . . ? C131B C131A C132 83(3) . . . ? C131B C131A C136A 70(3) . . . ? C131B C131A C136B 104(3) . . . ? C131B C131A H131A 174(4) . . . ? C131B C131A H136Ba 145(3) . . . ? C132 C131A C136A 114.9(19) . . . ? C132 C131A C136B 129(2) . . . ? C132 C131A H131A 103.1(18) . . . ? C132 C131A H136Ba 119.7(16) . . . ? C136A C131A C136B 35.8(16) . . . ? C136A C131A H131A 106(2) . . . ? C136A C131A H136Ba 75.8(16) . . . ? C136B C131A H131A 70.8(19) . . . ? C136B C131A H136Ba 40.4(13) . . . ? H131A C131A H136Ba 30.4(8) . . . ? As1 C131B C131A 88(3) . . . ? As1 C131B C132 115.2(14) . . . ? As1 C131B C136A 121.6(18) . . . ? As1 C131B C136B 105.9(15) . . . ? As1 C131B H131B 107.0(16) . . . ? C131A C131B C132 71(3) . . . ? C131A C131B C136A 81(3) . . . ? C131A C131B C136B 49(2) . . . ? C131A C131B H131B 163(4) . . . ? C132 C131B C136A 114.4(18) . . . ? C132 C131B C136B 103.4(15) . . . ? C132 C131B H131B 109(2) . . . ? C136A C131B C136B 33.0(14) . . . ? C136A C131B H131B 84(2) . . . ? C136B C131B H131B 117(2) . . . ? C131A C132 C131B 26.5(12) . . . ? C131A C132 C133A 110(2) . . . ? C131A C132 C133B 110.3(17) . . . ? C131A C132 H132Aa 109.0(12) . . . ? C131A C132 H132Ae 109.3(12) . . . ? C131A C132 H132Ba 84.8(11) . . . ? C131A C132 H132Be 128.1(12) . . . ? C131B C132 C133A 118.8(16) . . . ? C131B C132 C133B 106.2(17) . . . ? C131B C132 H132Aa 82.6(9) . . . ? C131B C132 H132Ae 122.6(11) . . . ? C131B C132 H132Ba 110.3(11) . . . ? C131B C132 H132Be 110.2(10) . . . ? C133A C132 C133B 27(2) . . . ? C133A C132 H132Aa 110(2) . . . ? C133A C132 H132Ae 109.4(15) . . . ? C133A C132 H132Ba 83.2(19) . . . ? C133A C132 H132Be 121(2) . . . ? C133B C132 H132Aa 84.4(15) . . . ? C133B C132 H132Ae 130.2(16) . . . ? C133B C132 H132Ba 110.5(15) . . . ? C133B C132 H132Be 110.2(15) . . . ? H132Aa C132 H132Ae 109.6(9) . . . ? H132Aa C132 H132Ba 155.4(10) . . . ? H132Aa C132 H132Be 46.0(4) . . . ? H132Ae C132 H132Ba 45.8(4) . . . ? H132Ae C132 H132Be 63.7(5) . . . ? H132Ba C132 H132Be 109.4(8) . . . ? C132 C133A C133B 72(5) . . . ? C132 C133A C134A 110(2) . . . ? C132 C133A C134B 117(3) . . . ? C132 C133A H133Aa 111(4) . . . ? C132 C133A H133Ae 109(4) . . . ? C132 C133A H133Be 102(4) . . . ? C132 C133A H134Ba 113(3) . . . ? C133B C133A C134A 58(4) . . . ? C133B C133A C134B 89(4) . . . ? C133B C133A H133Aa 167(6) . . . ? C133B C133A H133Ae 83(6) . . . ? C133B C133A H133Be 64(5) . . . ? C133B C133A H134Ba 129(5) . . . ? C134A C133A C134B 32(2) . . . ? C134A C133A H133Aa 110(4) . . . ? C134A C133A H133Ae 109(4) . . . ? C134A C133A H133Be 97(3) . . . ? C134A C133A H134Ba 74(2) . . . ? C134B C133A H133Aa 79(4) . . . ? C134B C133A H133Ae 127(4) . . . ? C134B C133A H133Be 123(4) . . . ? C134B C133A H134Ba 42(2) . . . ? H133Aa C133A H133Ae 108(4) . . . ? H133Aa C133A H133Be 126(4) . . . ? H133Aa C133A H134Ba 38(2) . . . ? H133Ae C133A H133Be 18.6(10) . . . ? H133Ae C133A H134Ba 133(4) . . . ? H133Be C133A H134Ba 145(4) . . . ? C132 C133B C133A 81(5) . . . ? C132 C133B C134A 129(3) . . . ? C132 C133B C134B 109(3) . . . ? C132 C133B H133Ae 104(3) . . . ? C132 C133B H133Ba 109(3) . . . ? C132 C133B H133Be 109(3) . . . ? C133A C133B C134A 93(5) . . . ? C133A C133B C134B 59(4) . . . ? C133A C133B H133Ae 57(4) . . . ? C133A C133B H133Ba 168(6) . . . ? C133A C133B H133Be 71(4) . . . ? C134A C133B C134B 35(2) . . . ? C134A C133B H133Ae 115(3) . . . ? C134A C133B H133Ba 75(3) . . . ? C134A C133B H133Be 117(3) . . . ? C134B C133B H133Ae 100(3) . . . ? C134B C133B H133Ba 110(3) . . . ? C134B C133B H133Be 109(3) . . . ? H133Ae C133B H133Ba 124(4) . . . ? H133Ae C133B H133Be 13.8(6) . . . ? H133Ba C133B H133Be 111(4) . . . ? C133A C134A C133B 29(3) . . . ? C133A C134A C134B 52(3) . . . ? C133A C134A C135 108(2) . . . ? C133A C134A H133Ba 69(2) . . . ? C133A C134A H134Aa 110(3) . . . ? C133A C134A H134Ae 110(3) . . . ? C133A C134A H134Be 88(2) . . . ? C133B C134A C134B 79(3) . . . ? C133B C134A C135 114(2) . . . ? C133B C134A H133Ba 40.4(18) . . . ? C133B C134A H134Aa 82(3) . . . ? C133B C134A H134Ae 128(3) . . . ? C133B C134A H134Be 112(3) . . . ? C134B C134A C135 76(3) . . . ? C134B C134A H133Ba 119(3) . . . ? C134B C134A H134Aa 161(4) . . . ? C134B C134A H134Ae 85(3) . . . ? C134B C134A H134Be 60(3) . . . ? C135 C134A H133Ba 113.8(17) . . . ? C135 C134A H134Aa 110(2) . . . ? C135 C134A H134Ae 110(3) . . . ? C135 C134A H134Be 106(3) . . . ? H133Ba C134A H134Aa 42.2(13) . . . ? H133Ba C134A H134Ae 134(3) . . . ? H133Ba C134A H134Be 138(2) . . . ? H134Aa C134A H134Ae 109(2) . . . ? H134Aa C134A H134Be 131(2) . . . ? H134Ae C134A H134Be 26.0(7) . . . ? C133A C134B C133B 32(3) . . . ? C133A C134B C134A 96(4) . . . ? C133A C134B C135 128(3) . . . ? C133A C134B H133Aa 42(3) . . . ? C133A C134B H134Ae 117(3) . . . ? C133A C134B H134Ba 80(3) . . . ? C133A C134B H134Be 114(3) . . . ? C133B C134B C134A 65(3) . . . ? C133B C134B C135 107(2) . . . ? C133B C134B H133Aa 74(2) . . . ? C133B C134B H134Ae 102(2) . . . ? C133B C134B H134Ba 110(3) . . . ? C133B C134B H134Be 109(3) . . . ? C134A C134B C135 73(3) . . . ? C134A C134B H133Aa 136(4) . . . ? C134A C134B H134Ae 52(2) . . . ? C134A C134B H134Ba 176(4) . . . ? C134A C134B H134Be 71(2) . . . ? C135 C134B H133Aa 135.9(17) . . . ? C135 C134B H134Ae 96(2) . . . ? C135 C134B H134Ba 110(2) . . . ? C135 C134B H134Be 110(2) . . . ? H133Aa C134B H134Ae 128(2) . . . ? H133Aa C134B H134Ba 39.2(11) . . . ? H133Aa C134B H134Be 111(2) . . . ? H134Ae C134B H134Ba 129(3) . . . ? H134Ae C134B H134Be 20.2(6) . . . ? H134Ba C134B H134Be 110(3) . . . ? C134A C135 C134B 31.3(15) . . . ? C134A C135 C136A 113.1(16) . . . ? C134A C135 C136B 120.0(13) . . . ? C134A C135 H135Aa 108.4(14) . . . ? C134A C135 H135Ae 108.6(12) . . . ? C134A C135 H135Ba 79.5(13) . . . ? C134A C135 H135Be 120.9(14) . . . ? C134B C135 C136A 115.2(14) . . . ? C134B C135 C136B 104.5(13) . . . ? C134B C135 H135Aa 78.7(12) . . . ? C134B C135 H135Ae 130.0(12) . . . ? C134B C135 H135Ba 110.7(13) . . . ? C134B C135 H135Be 110.6(13) . . . ? C136A C135 C136B 31.0(12) . . . ? C136A C135 H135Aa 108.7(13) . . . ? C136A C135 H135Ae 108.5(12) . . . ? C136A C135 H135Ba 79.6(11) . . . ? C136A C135 H135Be 126.0(13) . . . ? C136B C135 H135Aa 78.1(10) . . . ? C136B C135 H135Ae 125.6(11) . . . ? C136B C135 H135Ba 110.5(10) . . . ? C136B C135 H135Be 111.0(11) . . . ? H135Aa C135 H135Ae 109.6(10) . . . ? H135Aa C135 H135Ba 164.1(11) . . . ? H135Aa C135 H135Be 54.6(5) . . . ? H135Ae C135 H135Ba 54.5(5) . . . ? H135Ae C135 H135Be 55.1(5) . . . ? H135Ba C135 H135Be 109.5(9) . . . ? C131A C136A C131B 29.1(14) . . . ? C131A C136A C135 111.3(18) . . . ? C131A C136A C136B 56(2) . . . ? C131A C136A H136Aa 109(2) . . . ? C131A C136A H136Ae 109(2) . . . ? C131A C136A H136Be 91.2(17) . . . ? C131B C136A C135 126(2) . . . ? C131B C136A C136B 85(2) . . . ? C131B C136A H136Aa 80(2) . . . ? C131B C136A H136Ae 118(2) . . . ? C131B C136A H136Be 107.2(18) . . . ? C135 C136A C136B 86(2) . . . ? C135 C136A H136Aa 109.1(18) . . . ? C135 C136A H136Ae 109(2) . . . ? C135 C136A H136Be 107.7(19) . . . ? C136B C136A H136Aa 163(3) . . . ? C136B C136A H136Ae 71(2) . . . ? C136B C136A H136Be 51(2) . . . ? H136Aa C136A H136Ae 110(2) . . . ? H136Aa C136A H136Be 127(2) . . . ? H136Ae C136A H136Be 20.4(6) . . . ? C131A C136B C131B 26.5(15) . . . ? C131A C136B C135 115(2) . . . ? C131A C136B C136A 88(3) . . . ? C131A C136B H131A 45.3(14) . . . ? C131A C136B H136Ae 122(2) . . . ? C131A C136B H136Ba 84(2) . . . ? C131A C136B H136Be 124(2) . . . ? C131B C136B C135 105.0(16) . . . ? C131B C136B C136A 62(2) . . . ? C131B C136B H131A 71.7(14) . . . ? C131B C136B H136Ae 99.5(17) . . . ? C131B C136B H136Ba 111(2) . . . ? C131B C136B H136Be 110.7(19) . . . ? C135 C136B C136A 63(2) . . . ? C135 C136B H131A 121.0(15) . . . ? C135 C136B H136Ae 92.6(14) . . . ? C135 C136B H136Ba 110.8(16) . . . ? C135 C136B H136Be 110.9(17) . . . ? C136A C136B H131A 132(3) . . . ? C136A C136B H136Ae 59(2) . . . ? C136A C136B H136Ba 167(3) . . . ? C136A C136B H136Be 84(2) . . . ? H131A C136B H136Ae 146(2) . . . ? H131A C136B H136Ba 39.0(8) . . . ? H131A C136B H136Be 126(2) . . . ? H136Ae C136B H136Ba 134(2) . . . ? H136Ae C136B H136Be 26.0(6) . . . ? H136Ba C136B H136Be 109(2) . . . ? Ag As2 C211 109.4(2) . . . ? Ag As2 C221 115.4(2) . . . ? Ag As2 C231 118.3(2) . . . ? C211 As2 C221 104.3(3) . . . ? C211 As2 C231 105.4(3) . . . ? C221 As2 C231 102.7(3) . . . ? As2 C211 C212 109.3(5) . . . ? As2 C211 C216 112.2(5) . . . ? As2 C211 H211 108.0(5) . . . ? C212 C211 C216 110.6(6) . . . ? C212 C211 H211 109.8(6) . . . ? C216 C211 H211 106.8(6) . . . ? C211 C212 C213 111.7(6) . . . ? C211 C212 H212a 108.9(6) . . . ? C211 C212 H212e 108.9(7) . . . ? C213 C212 H212a 108.9(7) . . . ? C213 C212 H212e 108.9(7) . . . ? H212a C212 H212e 109.5(8) . . . ? C212 C213 C214 110.6(7) . . . ? C212 C213 H213a 109.2(7) . . . ? C212 C213 H213e 109.2(8) . . . ? C214 C213 H213a 109.2(8) . . . ? C214 C213 H213e 109.2(8) . . . ? H213a C213 H213e 109.5(8) . . . ? C213 C214 C215 110.2(7) . . . ? C213 C214 H214a 109.2(8) . . . ? C213 C214 H214e 109.3(8) . . . ? C215 C214 H214a 109.3(8) . . . ? C215 C214 H214e 109.3(8) . . . ? H214a C214 H214e 109.5(9) . . . ? C214 C215 C216 111.5(7) . . . ? C214 C215 H215a 109.0(8) . . . ? C214 C215 H215e 109.0(8) . . . ? C216 C215 H215a 109.0(7) . . . ? C216 C215 H215e 109.0(8) . . . ? H215a C215 H215e 109.5(8) . . . ? C211 C216 C215 111.7(6) . . . ? C211 C216 H216a 108.9(7) . . . ? C211 C216 H216e 108.9(7) . . . ? C215 C216 H216a 108.9(7) . . . ? C215 C216 H216e 108.9(7) . . . ? H216a C216 H216e 109.5(8) . . . ? As2 C221 C222 117.5(5) . . . ? As2 C221 C226 109.7(5) . . . ? As2 C221 H221 104.3(5) . . . ? C222 C221 C226 111.9(6) . . . ? C222 C221 H221 101.9(6) . . . ? C226 C221 H221 111.0(6) . . . ? C221 C222 C223 111.3(6) . . . ? C221 C222 H222a 109.0(7) . . . ? C221 C222 H222e 109.0(7) . . . ? C223 C222 H222a 109.0(7) . . . ? C223 C222 H222e 109.0(7) . . . ? H222a C222 H222e 109.5(7) . . . ? C222 C223 C224 112.0(7) . . . ? C222 C223 H223a 108.8(7) . . . ? C222 C223 H223e 108.8(7) . . . ? C224 C223 H223a 108.8(7) . . . ? C224 C223 H223e 108.8(7) . . . ? H223a C223 H223e 109.5(9) . . . ? C223 C224 C225 110.6(7) . . . ? C223 C224 H224a 109.2(8) . . . ? C223 C224 H224e 109.2(8) . . . ? C225 C224 H224a 109.2(8) . . . ? C225 C224 H224e 109.2(8) . . . ? H224a C224 H224e 109.5(8) . . . ? C224 C225 C226 112.4(7) . . . ? C224 C225 H225a 108.7(8) . . . ? C224 C225 H225e 108.7(8) . . . ? C226 C225 H225a 108.8(7) . . . ? C226 C225 H225e 108.8(8) . . . ? H225a C225 H225e 109.5(8) . . . ? C221 C226 C225 111.4(6) . . . ? C221 C226 H226a 108.9(7) . . . ? C221 C226 H226e 109.0(6) . . . ? C225 C226 H226a 109.0(7) . . . ? C225 C226 H226e 109.0(7) . . . ? H226a C226 H226e 109.5(8) . . . ? As2 C231 C232 109.4(5) . . . ? As2 C231 C236 115.5(5) . . . ? As2 C231 H231 105.9(5) . . . ? C232 C231 C236 111.2(6) . . . ? C232 C231 H231 110.6(6) . . . ? C236 C231 H231 103.9(6) . . . ? C231 C232 C233 110.3(6) . . . ? C231 C232 H232a 109.3(7) . . . ? C231 C232 H232e 109.2(7) . . . ? C233 C232 H232a 109.3(7) . . . ? C233 C232 H232e 109.2(7) . . . ? H232a C232 H232e 109.5(8) . . . ? C232 C233 C234 112.5(7) . . . ? C232 C233 H233a 108.7(8) . . . ? C232 C233 H233e 108.7(8) . . . ? C234 C233 H233a 108.7(8) . . . ? C234 C233 H233e 108.7(8) . . . ? H233a C233 H233e 109.5(8) . . . ? C233 C234 C235 111.7(7) . . . ? C233 C234 H234a 108.9(8) . . . ? C233 C234 H234e 108.9(8) . . . ? C235 C234 H234a 108.9(8) . . . ? C235 C234 H234e 108.9(8) . . . ? H234a C234 H234e 109.5(9) . . . ? C234 C235 C236 110.6(7) . . . ? C234 C235 H235a 109.2(7) . . . ? C234 C235 H235e 109.1(8) . . . ? C236 C235 H235a 109.2(8) . . . ? C236 C235 H235e 109.1(7) . . . ? H235a C235 H235e 109.5(8) . . . ? C231 C236 C235 110.8(6) . . . ? C231 C236 H236a 109.1(6) . . . ? C231 C236 H236e 109.1(7) . . . ? C235 C236 H236a 109.2(7) . . . ? C235 C236 H236e 109.1(7) . . . ? H236a C236 H236e 109.5(7) . . . ? C131A H131A C136B 63.9(17) . . . ? C131A H131A H136Ba 112.5(14) . . . ? C136B H131A H136Ba 48.6(9) . . . ? C132 H132Aa H132Be 67.1(5) . . . ? C132 H132Ae H132Ba 67.2(5) . . . ? C132 H132Ba H132Ae 67.0(5) . . . ? C132 H132Be H132Aa 66.9(5) . . . ? C133A H133Aa C134B 59(3) . . . ? C133A H133Aa H134Ba 100(2) . . . ? C134B H133Aa H134Ba 42.5(12) . . . ? C133A H133Ae C133B 40(3) . . . ? C133A H133Ae H133Be 85(3) . . . ? C133B H133Ae H133Be 45.1(19) . . . ? C133B H133Ba C134A 64(2) . . . ? C133B H133Ba H134Aa 106(2) . . . ? C134A H133Ba H134Aa 42.4(10) . . . ? C133A H133Be C133B 45(3) . . . ? C133A H133Be H133Ae 76(2) . . . ? C133B H133Be H133Ae 121(2) . . . ? C134A H134Aa H133Ba 95.4(15) . . . ? C134A H134Ae C134B 43(2) . . . ? C134A H134Ae H134Be 87.3(16) . . . ? C134B H134Ae H134Be 46.1(14) . . . ? C133A H134Ba C134B 58(2) . . . ? C133A H134Ba H133Aa 41.7(15) . . . ? C134B H134Ba H133Aa 98.3(18) . . . ? C134A H134Be C134B 49(2) . . . ? C134A H134Be H134Ae 66.7(13) . . . ? C134B H134Be H134Ae 113.7(18) . . . ? C135 H135Aa H135Be 62.7(6) . . . ? C135 H135Ae H135Ba 62.8(6) . . . ? C135 H135Ae H135Be 62.4(6) . . . ? H135Ba H135Ae H135Be 125.16(3) . . . ? C135 H135Ba H135Ae 62.7(6) . . . ? C135 H135Be H135Aa 62.7(6) . . . ? C135 H135Be H135Ae 62.5(6) . . . ? H135Aa H135Be H135Ae 125.12(2) . . . ? C136A H136Ae C136B 49.7(19) . . . ? C136A H136Ae H136Be 113.4(14) . . . ? C136B H136Ae H136Be 64.7(12) . . . ? C131A H136Ba C136B 55.3(15) . . . ? C131A H136Ba H131A 37.1(9) . . . ? C136B H136Ba H131A 92.4(12) . . . ? C136A H136Be C136B 44.1(17) . . . ? C136A H136Be H136Ae 46.2(11) . . . ? C136B H136Be H136Ae 89.3(13) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min 0 _reflns_limit_k_max 28 _reflns_limit_l_min -19 _reflns_limit_l_max 19 _reflns_number_total 6838 #ActaC _reflns_number_observed 4579 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 13.58 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 2.8756 #=END data_scnasg _audit_creation_date 97-11-27 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common AgSCN:As(C6H11)3 (1:2) #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_ABSORB #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 13.767(5) #ActaC _cell_length_b 13.589(4) #ActaC _cell_length_c 11.952(6) #ActaC _cell_angle_alpha 100.23(3) #ActaC _cell_angle_beta 90.98(4) #ActaC _cell_angle_gamma 118.47(2) #ActaC _cell_volume 1920.9(14) #ActaC _cell_formula_units_Z 1 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting triclinic #ActaC _symmetry_space_group_name_H-M ? #ActaC _symmetry_space_group_name_Hall P_1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.409 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 848 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 6749 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI 0 #ActaC _diffrn_reflns_limit_h_min -16 #ActaC _diffrn_reflns_limit_h_max 16 #ActaC _diffrn_reflns_limit_k_min -16 #ActaC _diffrn_reflns_limit_k_max 15 #ActaC _diffrn_reflns_limit_l_min 0 #ActaC _diffrn_reflns_limit_l_max 14 #ActaC _diffrn_reflns_theta_min 1.69 #ActaC _diffrn_reflns_theta_max 24.99 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 74 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 132 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 2 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 As ? 0 4 -.03 2.007 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 2 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 S ? 0 2 .11 .124 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ag1 .00000 .00000 .00000 .0436(5) Uani ? ? Ag2 .06335(9) -.13711(10) .47345(11) .0446(5) Uani ? ? S1 .0228(4) -.1626(3) .0622(3) .068(2) Uani ? ? C1 .0330(11) -.1205(12) .2013(13) .056(7) Uani ? ? N1 .0369(12) -.0940(12) .2963(13) .082(8) Uani ? ? S2 .0439(3) .0267(3) .6025(3) .0628(18) Uani ? ? C2 .0275(11) -.0173(11) .7219(12) .051(6) Uani ? ? N2 .0254(12) -.0487(11) .8105(10) .078(7) Uani ? ? As11 .17143(13) .19810(13) .07362(13) .0406(6) Uani ? ? C1111 .3151(14) .2027(15) .0884(16) .083(11) Uani ? ? C1112 .317(2) .103(2) .048(2) .137(8) Uiso ? ? C1113 .4276(18) .1032(18) .053(2) .115(13) Uani ? ? C1114 .528(2) .214(2) .074(3) .16(2) Uani ? ? C1115 .5209(18) .301(3) .129(2) .17(2) Uani ? ? C1116 .4188(13) .3144(14) .1153(13) .067(8) Uani ? ? C1121 .1933(10) .3074(11) -.0197(10) .046(6) Uani ? ? C1122 .0883(12) .3162(12) -.0356(10) .060(7) Uani ? ? C1123 .0928(14) .3938(14) -.1118(12) .081(9) Uani ? ? C1124 .1319(15) .3680(16) -.2238(12) .082(9) Uani ? ? C1125 .2417(15) .3671(16) -.2072(13) .088(10) Uani ? ? C1126 .2307(12) .2837(13) -.1342(12) .062(7) Uani ? ? C1131 .1625(12) .2754(12) .2285(11) .055(7) Uani ? ? C1132 .1761(13) .2203(11) .3215(12) .068(8) Uani ? ? C1133 .1494(16) .2703(16) .4371(14) .101(10) Uani ? ? C1134 .2084(17) .3904(18) .4694(14) .095(11) Uani ? ? C1135 .2031(13) .4500(13) .3770(13) .076(8) Uani ? ? C1136 .2266(13) .4007(13) .2622(11) .073(8) Uani ? ? As12 -.19995(14) -.03248(15) .00984(13) .0398(7) Uani ? ? C1211 -.2395(13) .0383(13) -.0940(11) .054(7) Uani ? ? C1212 -.1979(11) .0304(14) -.2086(11) .054(7) Uani ? ? C1213 -.2121(16) .1080(19) -.2816(15) .099(11) Uani ? ? C1214 -.3322(16) .0723(16) -.2984(14) .090(10) Uani ? ? C1215 -.3807(13) .0788(15) -.1863(14) .083(9) Uani ? ? C1216 -.3617(11) .0069(13) -.1159(13) .071(8) Uani ? ? C1221 -.3234(13) -.1916(14) -.0259(11) .051(8) Uani ? ? C1222 -.3142(16) -.2546(14) -.1381(11) .072(9) Uani ? ? C1223 -.4115(18) -.3823(15) -.1683(14) .093(11) Uani ? ? C1224 -.410(2) -.4416(16) -.0768(16) .095(12) Uani ? ? C1225 -.4139(17) -.3822(14) .0373(15) .070(9) Uani ? ? C1226 -.3212(16) -.2548(14) .0697(13) .067(9) Uani ? ? C1231 -.2365(12) .0257(13) .1626(11) .054(7) Uani ? ? C1232 -.1701(15) .0174(14) .2579(12) .070(8) Uani ? ? C1233 -.2008(18) .0564(17) .3771(14) .105(12) Uani ? ? C1234 -.1926(19) .1685(15) .3897(15) .107(12) Uani ? ? C1235 -.2607(16) .1753(15) .2929(14) .096(10) Uani ? ? C1236 -.2257(14) .1391(14) .1767(13) .081(9) Uani ? ? As21 .26298(14) -.10533(15) .49834(13) .0414(7) Uani ? ? C2111 .3059(12) -.1729(13) .3644(10) .050(7) Uani ? ? C2112 .2569(14) -.1727(15) .2545(12) .063(8) Uani ? ? C2113 .2763(15) -.2398(17) .1491(12) .085(10) Uani ? ? C2114 .3984(15) -.2024(16) .1522(14) .094(10) Uani ? ? C2115 .4469(12) -.2110(15) .2619(14) .080(9) Uani ? ? C2116 .4299(10) -.1374(13) .3638(12) .068(8) Uani ? ? C2121 .3840(10) .0581(11) .5368(11) .043(7) Uani ? ? C2122 .3768(15) .1205(14) .4468(12) .065(8) Uani ? ? C2123 .4695(18) .2457(17) .4764(16) .096(11) Uani ? ? C2124 .4634(14) .3045(14) .5937(16) .077(9) Uani ? ? C2125 .4685(12) .2425(15) .6859(13) .067(8) Uani ? ? C2126 .3767(12) .1146(12) .6566(12) .054(7) Uani ? ? C2131 .3021(13) -.1617(14) .6272(12) .061(8) Uani ? ? C2132 .2281(15) -.1601(16) .7239(12) .079(9) Uani ? ? C2133 .259(2) -.196(2) .8277(16) .132(15) Uani ? ? C2134 .260(2) -.3023(17) .7988(16) .128(15) Uani ? ? C2135 .3296(16) -.3070(15) .7015(14) .092(10) Uani ? ? C2136 .2932(13) -.2752(13) .5970(13) .077(9) Uani ? ? As22 -.10886(13) -.33568(13) .46003(13) .0400(6) Uani ? ? C2211 -.2511(13) -.3318(15) .4526(16) .079(9) Uani ? ? C2212 -.2536(15) -.2423(16) .5126(15) .092(5) Uiso ? ? C2213 -.361(2) -.233(2) .4958(19) .121(15) Uani ? ? C2214 -.4633(18) -.354(3) .467(3) .17(2) Uani ? ? C2215 -.4597(16) -.4432(16) .425(2) .119(14) Uani ? ? C2216 -.3545(13) -.4490(14) .4305(14) .069(9) Uani ? ? C2221 -.1273(11) -.4452(11) .3194(10) .044(6) Uani ? ? C2222 -.0174(13) -.4466(14) .3081(12) .073(8) Uani ? ? C2223 -.0198(14) -.5206(14) .2006(15) .084(9) Uani ? ? C2224 -.0548(13) -.4976(14) .0950(14) .077(8) Uani ? ? C2225 -.1655(13) -.4968(16) .1023(12) .084(9) Uani ? ? C2226 -.1621(11) -.4175(13) .2157(12) .061(7) Uani ? ? C2231 -.1145(16) -.4228(14) .5816(13) .082(10) Uani ? ? C2232 -.1177(14) -.3618(13) .6996(14) .086(10) Uani ? ? C2233 -.108(2) -.422(2) .7924(16) .138(14) Uani ? ? C2234 -.155(3) -.534(2) .7720(17) .155(18) Uani ? ? C2235 -.153(2) -.5951(16) .6580(14) .125(13) Uani ? ? C2236 -.171(3) -.5422(17) .5616(15) .182(18) Uani ? ? H1111 .31000 .19866 .16937 .10860 Uiso ? ? H1112a .28745 .08166 -.03257 .16530 Uiso ? ? H1112e .26770 .04621 .08493 .16530 Uiso ? ? H1113a .42918 .06550 .11088 .15200 Uiso ? ? H1113e .43095 .06230 -.01943 .15200 Uiso ? ? H1114a .55290 .22918 .00376 .19390 Uiso ? ? H1114e .58057 .20818 .12068 .19390 Uiso ? ? H1115a .53635 .30713 .20637 .16560 Uiso ? ? H1115e .57892 .36561 .10374 .16560 Uiso ? ? H1116a .42246 .35200 .05407 .07530 Uiso ? ? H1116e .41558 .35950 .18447 .07530 Uiso ? ? H1121 .25299 .37961 .02109 .05870 Uiso ? ? H1122a .02921 .24123 -.06821 .09890 Uiso ? ? H1122e .07270 .34199 .03746 .09890 Uiso ? ? H1123a .14429 .47109 -.07431 .11670 Uiso ? ? H1123e .02144 .38665 -.12438 .11670 Uiso ? ? H1124a .07588 .29232 -.26373 .12180 Uiso ? ? H1124e .13851 .42133 -.26747 .12180 Uiso ? ? H1125a .29784 .44280 -.16924 .12850 Uiso ? ? H1125e .26281 .34802 -.27931 .12850 Uiso ? ? H1126a .17634 .20793 -.17409 .08820 Uiso ? ? H1126e .29992 .28512 -.12263 .08820 Uiso ? ? H1131 .08809 .26253 .22006 .06440 Uiso ? ? H1132a .25171 .23487 .33051 .07810 Uiso ? ? H1132e .12841 .13939 .30093 .07810 Uiso ? ? H1133a .07147 .24631 .42978 .10980 Uiso ? ? H1133e .16476 .23877 .49605 .10980 Uiso ? ? H1134a .28515 .41234 .48857 .12800 Uiso ? ? H1134e .18108 .41388 .53455 .12800 Uiso ? ? H1135a .13032 .44254 .36802 .09380 Uiso ? ? H1135e .25601 .53012 .39919 .09380 Uiso ? ? H1136a .30379 .42308 .26739 .09130 Uiso ? ? H1136e .20998 .43219 .20416 .09130 Uiso ? ? H1211 -.19909 .11534 -.05052 .06850 Uiso ? ? H1212a -.23823 -.04672 -.25009 .07640 Uiso ? ? H1212e -.12083 .05258 -.19827 .07640 Uiso ? ? H1213a -.17114 .18617 -.24303 .13170 Uiso ? ? H1213e -.18559 .09939 -.35420 .13170 Uiso ? ? H1214a -.37166 -.00487 -.34113 .12100 Uiso ? ? H1214e -.34257 .12043 -.34072 .12100 Uiso ? ? H1215a -.34434 .15614 -.14401 .12130 Uiso ? ? H1215e -.45794 .05234 -.19972 .12130 Uiso ? ? H1216a -.40267 -.07170 -.15602 .09620 Uiso ? ? H1216e -.38939 .01394 -.04434 .09620 Uiso ? ? H1221 -.39238 -.19027 -.03035 .06340 Uiso ? ? H1222a -.24471 -.25355 -.13304 .08640 Uiso ? ? H1222e -.31558 -.21494 -.19648 .08640 Uiso ? ? H1223a -.48250 -.38315 -.17491 .11160 Uiso ? ? H1223e -.40543 -.42093 -.24035 .11160 Uiso ? ? H1224a -.34323 -.44761 -.07580 .11230 Uiso ? ? H1224e -.47213 -.51853 -.09316 .11230 Uiso ? ? H1225a -.48455 -.38599 .03766 .09030 Uiso ? ? H1225e -.40662 -.42183 .09257 .09030 Uiso ? ? H1226a -.25057 -.25031 .07986 .08470 Uiso ? ? H1226e -.33381 -.21900 .14071 .08470 Uiso ? ? H1231 -.31383 -.02438 .16470 .06510 Uiso ? ? H1232a -.09229 .06763 .25421 .09580 Uiso ? ? H1232e -.18269 -.05809 .24940 .09580 Uiso ? ? H1233a -.27500 .00233 .38484 .12330 Uiso ? ? H1233e -.15174 .05886 .43675 .12330 Uiso ? ? H1234a -.11573 .22333 .39015 .12700 Uiso ? ? H1234e -.21632 .18611 .46063 .12700 Uiso ? ? H1235a -.33848 .12481 .29395 .12210 Uiso ? ? H1235e -.24927 .25132 .30038 .12210 Uiso ? ? H1236a -.14973 .19273 .17343 .09800 Uiso ? ? H1236e -.27050 .13934 .11518 .09800 Uiso ? ? H2111 .27137 -.25206 .37079 .06290 Uiso ? ? H2112a .28931 -.09445 .24684 .08460 Uiso ? ? H2112e .17915 -.20249 .25588 .08460 Uiso ? ? H2113a .23693 -.32003 .15024 .11700 Uiso ? ? H2113e .25105 -.22838 .08132 .11700 Uiso ? ? H2114a .43596 -.12456 .14480 .11980 Uiso ? ? H2114e .40893 -.24830 .08913 .11980 Uiso ? ? H2115a .41084 -.28911 .26911 .10950 Uiso ? ? H2115e .52437 -.18548 .25928 .10950 Uiso ? ? H2116a .47028 -.05892 .35904 .08720 Uiso ? ? H2116e .45690 -.14625 .43350 .08720 Uiso ? ? H2121 .45540 .06274 .53803 .04650 Uiso ? ? H2122a .30624 .11873 .44395 .07530 Uiso ? ? H2122e .38250 .08364 .37335 .07530 Uiso ? ? H2123a .53983 .24572 .47643 .10020 Uiso ? ? H2123e .46478 .28430 .42049 .10020 Uiso ? ? H2124a .39396 .30432 .59156 .08400 Uiso ? ? H2124e .52246 .37971 .61084 .08400 Uiso ? ? H2125a .53884 .24740 .69244 .07250 Uiso ? ? H2125e .45745 .27937 .75653 .07250 Uiso ? ? H2126a .30541 .11028 .65939 .06410 Uiso ? ? H2126e .38668 .07711 .71194 .06410 Uiso ? ? H2131 .39549 -.11291 .64368 .08130 Uiso ? ? H2132a .15196 -.21027 .69560 .12610 Uiso ? ? H2132e .23890 -.08371 .74724 .12610 Uiso ? ? H2133a .33192 -.13846 .86205 .16980 Uiso ? ? H2133e .20756 -.20295 .88131 .16980 Uiso ? ? H2134a .18509 -.36175 .77470 .16390 Uiso ? ? H2134e .28803 -.31471 .86437 .16390 Uiso ? ? H2135a .40609 -.25280 .72796 .13750 Uiso ? ? H2135e .32115 -.38110 .68133 .13750 Uiso ? ? H2136a .21754 -.33037 .56955 .11370 Uiso ? ? H2136e .33856 -.27592 .53834 .11370 Uiso ? ? H2211 -.25302 -.32089 .37005 .08420 Uiso ? ? H2212a -.24771 -.24896 .59470 .11200 Uiso ? ? H2212e -.19063 -.17192 .50833 .11200 Uiso ? ? H2213a -.35769 -.20256 .42635 .17840 Uiso ? ? H2213e -.36982 -.18587 .55616 .17840 Uiso ? ? H2214a -.48291 -.36735 .54597 .20140 Uiso ? ? H2214e -.52019 -.35104 .43060 .20140 Uiso ? ? H2215a -.48086 -.45216 .34114 .14860 Uiso ? ? H2215e -.51603 -.50610 .44765 .14860 Uiso ? ? H2216a -.35493 -.48454 .49218 .09000 Uiso ? ? H2216e -.35405 -.49738 .36066 .09000 Uiso ? ? H2221 -.18511 -.51999 .32286 .05280 Uiso ? ? H2222a .04029 -.36979 .31051 .10710 Uiso ? ? H2222e -.00098 -.47175 .37194 .10710 Uiso ? ? H2223a -.07221 -.59864 .20355 .11110 Uiso ? ? H2223e .05143 -.51411 .19555 .11110 Uiso ? ? H2224a .00150 -.42389 .08567 .09800 Uiso ? ? H2224e -.06157 -.55379 .03096 .09800 Uiso ? ? H2225a -.22347 -.57296 .09958 .11130 Uiso ? ? H2225e -.18025 -.47081 .03827 .11130 Uiso ? ? H2226a -.11021 -.33984 .21313 .08220 Uiso ? ? H2226e -.23382 -.42440 .22125 .08220 Uiso ? ? H2231 -.04416 -.42075 .57527 .10550 Uiso ? ? H2232a -.18600 -.35907 .70161 .10150 Uiso ? ? H2232e -.05754 -.28376 .71559 .10150 Uiso ? ? H2233a -.03025 -.39466 .81001 .16230 Uiso ? ? H2233e -.13680 -.39991 .85642 .16230 Uiso ? ? H2234a -.23180 -.56320 .78203 .20320 Uiso ? ? H2234e -.12088 -.55498 .82576 .20320 Uiso ? ? H2235a -.08160 -.59101 .65640 .16760 Uiso ? ? H2235e -.20908 -.67179 .64549 .16760 Uiso ? ? H2236a -.24597 -.56587 .54923 .24290 Uiso ? ? H2236e -.14474 -.56785 .49608 .24290 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ag1 .0406(6) .0459(7) .0450(6) .0202(6) .0080(5) .0136(5) Ag2 .0406(6) .0459(7) .0448(6) .0197(5) .0085(5) .0076(5) S1 .101(3) .063(2) .055(2) .050(2) .010(2) .019(2) C1 .059(9) .069(10) .061(10) .039(8) .012(8) .041(8) N1 .118(11) .087(11) .089(11) .076(9) .046(9) .048(9) S2 .089(3) .054(2) .057(2) .043(2) .025(2) .0153(18) C2 .061(9) .039(7) .053(9) .029(7) .001(7) -.005(7) N2 .115(11) .080(10) .052(8) .058(9) .010(8) .015(7) As11 .0359(8) .0387(8) .0456(8) .0171(7) .0070(6) .0081(6) C1111 .048(12) .049(11) .162(18) .040(10) .009(10) -.004(10) C1113 .059(13) .053(13) .24(2) .038(11) .044(14) .023(13) C1114 .09(2) .09(2) .30(4) .06(2) .01(2) -.03(2) C1115 .048(15) .19(3) .19(3) .034(17) -.010(14) -.07(2) C1116 .031(9) .057(11) .078(11) .003(8) -.003(7) -.010(8) C1121 .045(8) .043(8) .049(8) .019(7) .004(6) .009(6) C1122 .089(11) .089(10) .049(8) .074(9) .026(7) .031(7) C1123 .121(14) .104(13) .061(10) .081(12) .027(9) .036(9) C1124 .130(15) .118(15) .046(9) .088(13) .041(9) .045(9) C1125 .109(14) .120(15) .076(11) .072(13) .066(10) .065(11) C1126 .074(10) .073(11) .058(9) .050(9) .031(8) .014(8) C1131 .055(9) .050(9) .045(8) .014(8) .003(7) .007(7) C1132 .081(11) .040(9) .062(10) .016(8) .007(8) .006(7) C1133 .124(16) .087(13) .053(10) .019(12) -.003(10) .020(10) C1134 .118(16) .119(16) .060(11) .068(14) .018(10) .012(11) C1135 .093(12) .066(10) .058(10) .030(9) .009(8) .012(8) C1136 .093(12) .079(11) .046(8) .039(10) .032(8) .015(8) As12 .0350(9) .0406(9) .0435(8) .0181(8) .0087(6) .0089(6) C1211 .058(10) .058(10) .042(8) .024(8) .003(6) .014(7) C1212 .049(9) .082(11) .051(8) .043(8) .002(7) .027(8) C1213 .088(14) .14(2) .089(13) .064(14) .016(11) .064(13) C1214 .112(15) .116(15) .062(11) .067(13) -.007(10) .029(10) C1215 .073(11) .114(14) .103(13) .072(11) .012(9) .036(11) C1216 .047(8) .097(12) .087(11) .050(9) .006(8) .018(9) C1221 .049(11) .059(12) .052(9) .031(10) .008(7) .015(8) C1222 .113(16) .054(12) .042(8) .032(11) .023(9) .016(7) C1223 .15(2) .042(12) .069(11) .038(13) .012(11) -.004(8) C1224 .14(2) .044(12) .087(13) .032(13) .012(12) .010(10) C1225 .091(13) .042(11) .080(10) .032(11) .016(9) .021(8) C1226 .089(13) .040(11) .064(10) .023(10) .020(9) .015(8) C1231 .049(10) .055(10) .051(8) .021(8) .011(7) .011(7) C1232 .108(14) .064(10) .050(9) .051(10) .014(8) .016(7) C1233 .15(2) .092(15) .058(11) .052(13) .009(11) -.006(10) C1234 .16(2) .074(13) .065(12) .053(13) .024(12) -.011(10) C1235 .138(17) .086(13) .062(11) .064(12) .028(11) -.022(9) C1236 .104(13) .065(11) .070(11) .035(10) .022(9) .021(9) As21 .0376(9) .0437(10) .0447(8) .0207(8) .0075(6) .0104(6) C2111 .058(10) .061(10) .027(7) .025(8) .003(6) .010(6) C2112 .069(11) .076(12) .055(9) .045(9) .017(8) .005(8) C2113 .103(14) .132(18) .043(9) .080(14) .007(9) .005(9) C2114 .097(14) .131(17) .066(11) .071(13) .012(10) .004(11) C2115 .066(10) .108(13) .092(12) .061(10) .033(9) .021(10) C2116 .037(8) .098(12) .073(10) .036(8) .014(7) .017(9) C2121 .018(8) .027(9) .058(8) -.005(7) .003(6) -.004(6) C2122 .078(13) .050(11) .060(9) .025(10) .014(8) .015(8) C2123 .099(16) .063(15) .080(12) -.003(12) .022(10) .034(10) C2124 .064(12) .031(10) .106(14) .004(9) .019(10) .002(9) C2125 .043(10) .065(13) .064(10) .009(9) .012(7) -.002(8) C2126 .048(10) .041(10) .067(10) .016(8) .011(7) .014(7) C2131 .061(11) .066(11) .067(10) .035(9) .024(8) .029(8) C2132 .118(15) .104(13) .058(10) .079(12) .054(9) .044(9) C2133 .22(3) .13(2) .064(12) .085(19) .033(14) .046(13) C2134 .24(3) .079(14) .079(13) .078(17) .045(15) .030(11) C2135 .153(17) .103(14) .079(12) .097(14) .017(12) .048(11) C2136 .107(13) .074(11) .084(11) .065(10) .030(10) .032(9) As22 .0361(8) .0362(8) .0484(8) .0180(7) .0108(6) .0093(6) C2211 .024(9) .044(11) .131(15) .003(8) -.000(8) -.032(9) C2213 .11(2) .15(2) .16(2) .11(2) .004(14) .017(16) C2214 .023(13) .11(2) .36(4) .016(15) .029(17) .04(2) C2215 .047(12) .040(11) .27(3) .023(10) .042(14) .024(13) C2216 .045(10) .061(12) .114(13) .032(9) .010(9) .033(9) C2221 .051(8) .036(8) .036(7) .016(7) .002(6) .002(6) C2222 .089(11) .098(12) .068(10) .077(10) .020(8) .010(9) C2223 .089(12) .090(12) .083(12) .058(11) .018(10) .002(10) C2224 .069(11) .088(12) .071(11) .039(10) .028(9) .006(9) C2225 .077(11) .146(17) .042(9) .069(12) .001(8) .009(10) C2226 .052(9) .072(11) .070(10) .037(8) .006(7) .020(8) C2231 .133(17) .060(11) .066(10) .052(11) .043(10) .026(9) C2232 .114(15) .064(11) .069(11) .034(11) .029(10) .014(9) C2233 .24(3) .096(16) .067(12) .063(18) .046(14) .034(12) C2234 .30(4) .12(2) .074(14) .13(2) .030(18) .027(14) C2235 .26(3) .096(15) .055(11) .108(18) .028(14) .034(10) C2236 .43(4) .084(15) .054(11) .14(2) .032(18) .019(10) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 5040 #ActaC _refine_ls_number_parameters 744 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .059 #ActaC _refine_ls_R_factor_obs .042 #ActaC _refine_ls_wR_factor_all .045 #ActaC _refine_ls_wR_factor_obs .041 #ActaC _refine_ls_goodness_of_fit_all 1.42 #ActaC _refine_ls_goodness_of_fit_obs 1.536 #ActaC _refine_ls_shift/esd_max .034 #ActaC _refine_ls_shift/esd_mean .002 #ActaC _refine_diff_density_min -.579 #ActaC _refine_diff_density_max .825 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ag1 S1 2.602(5) . . ? Ag1 As11 2.5732(15) . . ? Ag1 As12 2.580(2) . . ? Ag1 N2 2.325(13) . 1_554 ? Ag2 N1 2.361(17) . . ? Ag2 S2 2.602(5) . . ? Ag2 As21 2.574(3) . . ? Ag2 As22 2.5811(18) . . ? S1 C1 1.641(16) . . ? C1 N1 1.12(2) . . ? S2 C2 1.622(16) . . ? C2 N2 1.21(2) . . ? As11 C1111 1.95(2) . . ? As11 C1121 1.928(15) . . ? As11 C1131 1.996(14) . . ? C1111 C1112 1.37(4) . . ? C1111 C1116 1.48(2) . . ? C1111 H1111 .98(2) . . ? C1112 C1113 1.53(4) . . ? C1112 H1112a .97(2) . . ? C1112 H1112e .94(2) . . ? C1113 C1114 1.45(3) . . ? C1113 H1113a .93(3) . . ? C1113 H1113e .96(2) . . ? C1114 C1115 1.30(5) . . ? C1114 H1114a .93(4) . . ? C1114 H1114e .95(4) . . ? C1115 C1116 1.51(4) . . ? C1115 H1115a .93(3) . . ? C1115 H1115e .96(3) . . ? C1116 H1116a .953(18) . . ? C1116 H1116e .952(16) . . ? C1121 C1122 1.52(2) . . ? C1121 C1126 1.51(2) . . ? C1121 H1121 .961(10) . . ? C1122 C1123 1.49(3) . . ? C1122 H1122a .954(12) . . ? C1122 H1122e .950(14) . . ? C1123 C1124 1.50(2) . . ? C1123 H1123a .959(14) . . ? C1123 H1123e .95(2) . . ? C1124 C1125 1.53(3) . . ? C1124 H1124a .968(15) . . ? C1124 H1124e .94(2) . . ? C1125 C1126 1.50(3) . . ? C1125 H1125a .962(15) . . ? C1125 H1125e .947(17) . . ? C1126 H1126a .962(12) . . ? C1126 H1126e .951(18) . . ? C1131 C1132 1.50(2) . . ? C1131 C1136 1.47(2) . . ? C1131 H1131 .954(17) . . ? C1132 C1133 1.56(2) . . ? C1132 H1132a .963(18) . . ? C1132 H1132e .954(12) . . ? C1133 C1134 1.40(3) . . ? C1133 H1133a .96(2) . . ? C1133 H1133e .96(2) . . ? C1134 C1135 1.50(3) . . ? C1134 H1134a .96(2) . . ? C1134 H1134e .94(2) . . ? C1135 C1136 1.53(2) . . ? C1135 H1135a .96(2) . . ? C1135 H1135e .960(13) . . ? C1136 H1136a .953(17) . . ? C1136 H1136e .953(18) . . ? As12 C1211 1.913(19) . . ? As12 C1221 1.972(13) . . ? As12 C1231 2.027(15) . . ? C1211 C1212 1.50(2) . . ? C1211 C1216 1.53(2) . . ? C1211 H1211 .958(13) . . ? C1212 C1213 1.56(3) . . ? C1212 H1212a .950(15) . . ? C1212 H1212e .954(16) . . ? C1213 C1214 1.48(3) . . ? C1213 H1213a .95(2) . . ? C1213 H1213e .96(2) . . ? C1214 C1215 1.51(2) . . ? C1214 H1214a .955(16) . . ? C1214 H1214e .95(2) . . ? C1215 C1216 1.50(3) . . ? C1215 H1215a .954(16) . . ? C1215 H1215e .946(17) . . ? C1216 H1216a .961(14) . . ? C1216 H1216e .950(16) . . ? C1221 C1222 1.50(2) . . ? C1221 C1226 1.56(3) . . ? C1221 H1221 .96(2) . . ? C1222 C1223 1.58(2) . . ? C1222 H1222a .95(2) . . ? C1222 H1222e .959(19) . . ? C1223 C1224 1.47(3) . . ? C1223 H1223a .97(3) . . ? C1223 H1223e .952(18) . . ? C1224 C1225 1.47(3) . . ? C1224 H1224a .97(3) . . ? C1224 H1224e .964(17) . . ? C1225 C1226 1.55(2) . . ? C1225 H1225a .95(2) . . ? C1225 H1225e .95(2) . . ? C1226 H1226a .95(2) . . ? C1226 H1226e .962(17) . . ? C1231 C1232 1.50(3) . . ? C1231 C1236 1.45(3) . . ? C1231 H1231 .956(14) . . ? C1232 C1233 1.57(3) . . ? C1232 H1232a .964(17) . . ? C1232 H1232e .94(2) . . ? C1233 C1234 1.45(3) . . ? C1233 H1233a .95(2) . . ? C1233 H1233e .96(2) . . ? C1234 C1235 1.52(3) . . ? C1234 H1234a .96(2) . . ? C1234 H1234e .95(2) . . ? C1235 C1236 1.55(3) . . ? C1235 H1235a .960(18) . . ? C1235 H1235e .95(2) . . ? C1236 H1236a .954(15) . . ? C1236 H1236e .953(19) . . ? As21 C2111 1.945(15) . . ? As21 C2121 2.000(11) . . ? As21 C2131 2.009(19) . . ? C2111 C2112 1.47(2) . . ? C2111 C2116 1.54(2) . . ? C2111 H2111 .966(16) . . ? C2112 C2113 1.53(3) . . ? C2112 H2112a .960(18) . . ? C2112 H2112e .949(17) . . ? C2113 C2114 1.50(3) . . ? C2113 H2113a .96(2) . . ? C2113 H2113e .94(2) . . ? C2114 C2115 1.51(3) . . ? C2114 H2114a .95(2) . . ? C2114 H2114e .95(2) . . ? C2115 C2116 1.53(2) . . ? C2115 H2115a .955(18) . . ? C2115 H2115e .954(16) . . ? C2116 H2116a .952(16) . . ? C2116 H2116e .956(17) . . ? C2121 C2122 1.51(3) . . ? C2121 C2126 1.53(2) . . ? C2121 H2121 .954(16) . . ? C2122 C2123 1.53(2) . . ? C2122 H2122a .96(2) . . ? C2122 H2122e .954(16) . . ? C2123 C2124 1.51(3) . . ? C2123 H2123a .97(3) . . ? C2123 H2123e .94(2) . . ? C2124 C2125 1.52(3) . . ? C2124 H2124a .95(2) . . ? C2124 H2124e .936(14) . . ? C2125 C2126 1.55(2) . . ? C2125 H2125a .939(19) . . ? C2125 H2125e .956(16) . . ? C2126 H2126a .957(18) . . ? C2126 H2126e .948(18) . . ? C2131 C2132 1.56(2) . . ? C2131 C2136 1.46(3) . . ? C2131 H2131 1.124(16) . . ? C2132 C2133 1.54(3) . . ? C2132 H2132a .950(16) . . ? C2132 H2132e .96(2) . . ? C2133 C2134 1.42(4) . . ? C2133 H2133a .95(2) . . ? C2133 H2133e .95(3) . . ? C2134 C2135 1.54(3) . . ? C2134 H2134a .95(2) . . ? C2134 H2134e .95(3) . . ? C2135 C2136 1.54(3) . . ? C2135 H2135a .958(17) . . ? C2135 H2135e .94(2) . . ? C2136 H2136a .955(14) . . ? C2136 H2136e .948(17) . . ? As22 C2211 1.99(2) . . ? As22 C2221 1.960(12) . . ? As22 C2231 2.01(2) . . ? C2211 C2212 1.31(3) . . ? C2211 C2216 1.52(2) . . ? C2211 H2211 1.02(2) . . ? C2212 C2213 1.56(4) . . ? C2212 H2212a 1.007(19) . . ? C2212 H2212e .947(16) . . ? C2213 C2214 1.54(3) . . ? C2213 H2213a .99(3) . . ? C2213 H2213e .93(3) . . ? C2214 C2215 1.25(4) . . ? C2214 H2214a 1.01(4) . . ? C2214 H2214e .91(3) . . ? C2215 C2216 1.49(3) . . ? C2215 H2215a 1.01(3) . . ? C2215 H2215e .93(2) . . ? C2216 H2216a .95(2) . . ? C2216 H2216e .968(17) . . ? C2221 C2222 1.53(3) . . ? C2221 C2226 1.49(2) . . ? C2221 H2221 .956(11) . . ? C2222 C2223 1.47(2) . . ? C2222 H2222a .958(14) . . ? C2222 H2222e .954(18) . . ? C2223 C2224 1.48(3) . . ? C2223 H2223a .965(16) . . ? C2223 H2223e .95(2) . . ? C2224 C2225 1.53(3) . . ? C2224 H2224a .959(15) . . ? C2224 H2224e .949(17) . . ? C2225 C2226 1.56(2) . . ? C2225 H2225a .954(16) . . ? C2225 H2225e .95(2) . . ? C2226 H2226a .959(14) . . ? C2226 H2226e .951(17) . . ? C2231 C2232 1.52(2) . . ? C2231 C2236 1.39(3) . . ? C2231 H2231 .96(2) . . ? C2232 C2233 1.53(3) . . ? C2232 H2232a .96(2) . . ? C2232 H2232e .966(14) . . ? C2233 C2234 1.32(3) . . ? C2233 H2233a .95(3) . . ? C2233 H2233e .94(3) . . ? C2234 C2235 1.47(3) . . ? C2234 H2234a .95(3) . . ? C2234 H2234e .95(3) . . ? C2235 C2236 1.54(3) . . ? C2235 H2235a .96(3) . . ? C2235 H2235e .938(17) . . ? C2236 H2236a .92(4) . . ? C2236 H2236e .95(3) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ag1 C1 3.278(18) . . ? Ag1 S2 4.855(4) . 1_554 ? Ag1 C2 3.331(15) . 1_554 ? Ag1 C1111 3.865(16) . . ? Ag1 C1112 3.89(3) . . ? Ag1 C1121 3.790(12) . . ? Ag1 C1122 3.975(17) . . ? Ag1 C1131 3.827(12) . . ? Ag1 C1211 3.76(2) . . ? Ag1 C1212 3.876(18) . . ? Ag1 C1221 3.913(14) . . ? Ag1 C1231 3.945(18) . . ? Ag1 C1232 3.944(18) . . ? Ag1 H1122a 3.3579(10) . . ? Ag1 H1212e 3.2393(10) . . ? Ag1 H1232a 3.4560(13) . . ? Ag2 S1 4.870(5) . . ? Ag2 C1 3.333(17) . . ? Ag2 C2 3.287(15) . . ? Ag2 C2111 3.815(18) . . ? Ag2 C2112 3.899(18) . . ? Ag2 C2121 3.887(12) . . ? Ag2 C2131 3.92(2) . . ? Ag2 C2132 3.87(2) . . ? Ag2 C2211 3.822(15) . . ? Ag2 C2212 3.96(2) . . ? Ag2 C2221 3.798(11) . . ? Ag2 C2222 3.917(17) . . ? Ag2 C2231 3.946(17) . . ? Ag2 H2112e 3.2810(17) . . ? Ag2 H2132a 3.3925(19) . . ? Ag2 H2212e 3.3416(18) . . ? Ag2 H2222a 3.2750(16) . . ? S1 N1 2.761(16) . . ? S1 N2 3.613(15) . 1_554 ? S1 As11 4.292(5) . . ? S1 C1112 3.97(2) . . ? S1 As12 4.292(6) . . ? S1 C2112 4.00(2) . . ? S1 C2226 3.983(15) . . ? S1 C2233 3.970(19) . 1_554 ? S1 H1112e 3.172(4) . . ? S1 H1226a 3.387(5) . . ? S1 H2112e 3.417(5) . . ? S1 H2224a 3.484(5) . . ? S1 H2226a 3.141(4) . . ? S1 H2233e 3.394(3) . 1_554 ? N1 S2 3.714(16) . . ? S2 N2 2.823(14) . . ? S2 C1126 3.996(12) . 1_556 ? S2 C1133 3.85(2) . . ? S2 As21 4.285(6) . . ? S2 As22 4.313(4) . . ? S2 C2212 3.934(16) . . ? S2 H1124a 3.491(4) . 1_556 ? S2 H1126a 3.120(3) . 1_556 ? S2 H1133e 3.081(4) . . ? S2 H1212e 3.404(4) . 1_556 ? S2 H2126a 3.233(5) . . ? S2 H2212e 3.077(3) . . ? As11 C1112 2.85(3) . . ? As11 C1116 2.979(15) . . ? As11 C1122 2.83(2) . . ? As11 C1126 2.895(15) . . ? As11 C1132 2.921(15) . . ? As11 C1136 2.997(15) . . ? As11 H1111 2.204(2) . . ? As11 H1112a 2.904(2) . . ? As11 H1112e 2.956(2) . . ? As11 H1121 2.3817(18) . . ? As11 H1122a 2.895(2) . . ? As11 H1122e 2.945(2) . . ? As11 H1126a 2.988(2) . . ? As11 H1131 2.372(2) . . ? As11 H1132e 2.957(2) . . ? C1111 C1113 2.50(4) . . ? C1111 C1114 2.87(4) . . ? C1111 C1115 2.48(3) . . ? C1111 H1112a 1.866(18) . . ? C1111 H1112e 1.90(2) . . ? C1111 H1116a 1.981(17) . . ? C1111 H1116e 2.009(15) . . ? C1112 C1114 2.54(4) . . ? C1112 C1115 2.80(3) . . ? C1112 C1116 2.49(3) . . ? C1112 H1111 1.81(3) . . ? C1112 H1113a 2.02(3) . . ? C1112 H1113e 2.03(3) . . ? C1113 C1115 2.35(4) . . ? C1113 C1116 2.90(3) . . ? C1113 H1112a 2.04(3) . . ? C1113 H1112e 2.02(2) . . ? C1113 H1114a 1.96(2) . . ? C1113 H1114e 1.95(2) . . ? C1114 C1116 2.47(4) . . ? C1114 H1113a 1.95(3) . . ? C1114 H1113e 1.94(2) . . ? C1114 H1115a 1.81(3) . . ? C1114 H1115e 1.80(3) . . ? C1115 H1114a 1.81(3) . . ? C1115 H1114e 1.80(4) . . ? C1115 H1116a 2.04(4) . . ? C1115 H1116e 2.03(3) . . ? C1116 H1111 1.812(15) . . ? C1116 H1115a 1.99(2) . . ? C1116 H1115e 1.987(17) . . ? C1121 C1123 2.54(3) . . ? C1121 C1124 2.94(2) . . ? C1121 C1125 2.51(2) . . ? C1121 H1122a 2.020(13) . . ? C1121 H1122e 2.028(16) . . ? C1121 H1126a 2.022(12) . . ? C1121 H1126e 2.028(15) . . ? C1122 C1124 2.47(2) . . ? C1122 C1125 2.90(2) . . ? C1122 C1126 2.48(2) . . ? C1122 H1121 2.053(15) . . ? C1122 H1123a 2.013(16) . . ? C1122 H1123e 2.015(19) . . ? C1123 C1125 2.50(3) . . ? C1123 C1126 2.92(3) . . ? C1123 H1122a 2.001(18) . . ? C1123 H1122e 2.008(16) . . ? C1123 H1124a 2.011(15) . . ? C1123 H1124e 2.015(15) . . ? C1124 C1126 2.49(3) . . ? C1124 H1123a 2.014(16) . . ? C1124 H1123e 2.03(2) . . ? C1124 H1125a 2.044(19) . . ? C1124 H1125e 2.05(2) . . ? C1125 H1124a 2.047(18) . . ? C1125 H1124e 2.06(2) . . ? C1125 H1126a 2.03(2) . . ? C1125 H1126e 2.03(2) . . ? C1126 H1121 1.995(14) . . ? C1126 H1125a 2.034(16) . . ? C1126 H1125e 2.041(16) . . ? C1131 C1133 2.51(2) . . ? C1131 C1134 2.92(2) . . ? C1131 C1135 2.51(2) . . ? C1131 H1132a 2.032(18) . . ? C1131 H1132e 2.035(17) . . ? C1131 H1136a 1.986(12) . . ? C1131 H1136e 1.988(17) . . ? C1132 C1134 2.49(3) . . ? C1132 C1135 2.91(2) . . ? C1132 C1136 2.45(2) . . ? C1132 H1131 2.031(19) . . ? C1132 H1133a 2.064(17) . . ? C1132 H1133e 2.074(15) . . ? C1133 C1135 2.44(3) . . ? C1133 C1136 2.87(2) . . ? C1133 H1132a 2.08(2) . . ? C1133 H1132e 2.088(18) . . ? C1133 H1134a 1.923(15) . . ? C1133 H1134e 1.93(2) . . ? C1134 C1136 2.52(2) . . ? C1134 H1133a 1.932(17) . . ? C1134 H1133e 1.94(2) . . ? C1134 H1135a 2.03(3) . . ? C1134 H1135e 2.03(2) . . ? C1135 H1134a 2.01(2) . . ? C1135 H1134e 2.021(16) . . ? C1135 H1136a 2.036(18) . . ? C1135 H1136e 2.046(15) . . ? C1136 H1131 1.906(12) . . ? C1136 H1135a 2.049(18) . . ? C1136 H1135e 2.053(15) . . ? As12 C1212 2.885(16) . . ? As12 C1216 2.97(2) . . ? As12 C1222 2.863(14) . . ? As12 C1226 2.903(17) . . ? As12 C1232 2.898(14) . . ? As12 C1236 2.949(19) . . ? As12 H1211 2.247(2) . . ? As12 H1212e 2.936(2) . . ? As12 H1221 2.4538(17) . . ? As12 H1222a 2.949(2) . . ? As12 H1222e 2.9484(17) . . ? As12 H1226a 2.980(2) . . ? As12 H1231 2.467(2) . . ? As12 H1232e 2.964(2) . . ? C1211 C1213 2.55(3) . . ? C1211 C1214 2.94(3) . . ? C1211 C1215 2.54(3) . . ? C1211 H1212a 2.017(14) . . ? C1211 H1212e 2.028(16) . . ? C1211 H1216a 2.044(13) . . ? C1211 H1216e 2.045(17) . . ? C1212 C1214 2.46(3) . . ? C1212 C1215 2.89(3) . . ? C1212 C1216 2.44(2) . . ? C1212 H1211 2.037(14) . . ? C1212 H1213a 2.09(2) . . ? C1212 H1213e 2.091(16) . . ? C1213 C1215 2.49(3) . . ? C1213 C1216 2.91(2) . . ? C1213 H1212a 2.06(3) . . ? C1213 H1212e 2.06(3) . . ? C1213 H1214a 2.008(17) . . ? C1213 H1214e 2.01(3) . . ? C1214 C1216 2.47(2) . . ? C1214 H1213a 2.016(16) . . ? C1214 H1213e 2.02(2) . . ? C1214 H1215a 2.043(18) . . ? C1214 H1215e 2.05(2) . . ? C1215 H1214a 2.032(17) . . ? C1215 H1214e 2.031(18) . . ? C1215 H1216a 2.02(2) . . ? C1215 H1216e 2.03(2) . . ? C1216 H1211 2.045(12) . . ? C1216 H1215a 2.02(2) . . ? C1216 H1215e 2.02(2) . . ? C1221 C1223 2.54(2) . . ? C1221 C1224 2.95(3) . . ? C1221 C1225 2.55(3) . . ? C1221 H1222a 2.015(18) . . ? C1221 H1222e 2.020(13) . . ? C1221 H1226a 2.08(2) . . ? C1221 H1226e 2.085(15) . . ? C1222 C1224 2.50(3) . . ? C1222 C1225 2.90(2) . . ? C1222 C1226 2.49(2) . . ? C1222 H1221 2.03(2) . . ? C1222 H1223a 2.109(16) . . ? C1222 H1223e 2.107(14) . . ? C1223 C1225 2.46(2) . . ? C1223 C1226 2.95(2) . . ? C1223 H1222a 2.094(18) . . ? C1223 H1222e 2.111(17) . . ? C1223 H1224a 2.00(2) . . ? C1223 H1224e 2.018(19) . . ? C1224 C1226 2.53(2) . . ? C1224 H1223a 2.01(3) . . ? C1224 H1223e 2.02(2) . . ? C1224 H1225a 1.98(2) . . ? C1224 H1225e 1.991(19) . . ? C1225 H1224a 2.00(2) . . ? C1225 H1224e 2.005(16) . . ? C1225 H1226a 2.079(17) . . ? C1225 H1226e 2.077(16) . . ? C1226 H1221 2.08(2) . . ? C1226 H1225a 2.071(16) . . ? C1226 H1225e 2.072(17) . . ? C1231 C1233 2.52(2) . . ? C1231 C1234 2.91(2) . . ? C1231 C1235 2.49(3) . . ? C1231 H1232a 2.022(16) . . ? C1231 H1232e 2.03(2) . . ? C1231 H1236a 1.975(15) . . ? C1231 H1236e 1.98(2) . . ? C1232 C1234 2.50(3) . . ? C1232 C1235 2.93(3) . . ? C1232 C1236 2.45(3) . . ? C1232 H1231 2.03(2) . . ? C1232 H1233a 2.082(18) . . ? C1232 H1233e 2.090(14) . . ? C1233 C1235 2.47(4) . . ? C1233 C1236 2.90(3) . . ? C1233 H1232a 2.09(2) . . ? C1233 H1232e 2.09(2) . . ? C1233 H1234a 1.97(2) . . ? C1233 H1234e 1.97(2) . . ? C1234 C1236 2.50(2) . . ? C1234 H1233a 1.974(18) . . ? C1234 H1233e 1.98(3) . . ? C1234 H1235a 2.06(2) . . ? C1234 H1235e 2.06(3) . . ? C1235 H1234a 2.04(2) . . ? C1235 H1234e 2.045(18) . . ? C1235 H1236a 2.07(2) . . ? C1235 H1236e 2.080(17) . . ? C1236 H1231 1.934(16) . . ? C1236 H1235a 2.073(18) . . ? C1236 H1235e 2.075(18) . . ? As21 C2112 2.882(14) . . ? As21 C2116 2.981(17) . . ? As21 C2122 2.893(17) . . ? As21 C2126 2.897(13) . . ? As21 C2132 2.910(16) . . ? As21 C2136 2.96(2) . . ? As21 H2111 2.336(2) . . ? As21 H2112e 2.923(2) . . ? As21 H2121 2.5025(17) . . ? As21 H2122e 2.992(2) . . ? As21 H2126a 2.993(2) . . ? As21 H2131 2.548(2) . . ? As21 H2132e 2.977(2) . . ? C2111 C2113 2.529(18) . . ? C2111 C2114 2.91(2) . . ? C2111 C2115 2.52(3) . . ? C2111 H2112a 1.979(17) . . ? C2111 H2112e 1.989(16) . . ? C2111 H2116a 2.055(13) . . ? C2111 H2116e 2.062(17) . . ? C2112 C2114 2.47(3) . . ? C2112 C2115 2.90(3) . . ? C2112 C2116 2.49(2) . . ? C2112 H2111 1.96(2) . . ? C2112 H2113a 2.053(18) . . ? C2112 H2113e 2.060(14) . . ? C2113 C2115 2.51(3) . . ? C2113 C2116 2.96(2) . . ? C2113 H2112a 2.03(2) . . ? C2113 H2112e 2.04(2) . . ? C2113 H2114a 2.009(17) . . ? C2113 H2114e 2.02(2) . . ? C2114 C2116 2.48(2) . . ? C2114 H2113a 2.024(16) . . ? C2114 H2113e 2.03(2) . . ? C2114 H2115a 2.03(2) . . ? C2114 H2115e 2.03(2) . . ? C2115 H2114a 2.03(2) . . ? C2115 H2114e 2.033(16) . . ? C2115 H2116a 2.055(19) . . ? C2115 H2116e 2.058(16) . . ? C2116 H2111 2.002(12) . . ? C2116 H2115a 2.061(17) . . ? C2116 H2115e 2.064(17) . . ? C2121 C2123 2.50(3) . . ? C2121 C2124 2.92(2) . . ? C2121 C2125 2.52(2) . . ? C2121 H2122a 2.045(17) . . ? C2121 H2122e 2.045(14) . . ? C2121 H2126a 2.059(15) . . ? C2121 H2126e 2.061(13) . . ? C2122 C2124 2.51(2) . . ? C2122 C2125 2.95(2) . . ? C2122 C2126 2.52(2) . . ? C2122 H2121 2.01(2) . . ? C2122 H2123a 2.043(15) . . ? C2122 H2123e 2.053(17) . . ? C2123 C2125 2.51(3) . . ? C2123 C2126 2.96(3) . . ? C2123 H2122a 2.053(18) . . ? C2123 H2122e 2.068(18) . . ? C2123 H2124a 2.01(2) . . ? C2123 H2124e 2.020(18) . . ? C2124 C2126 2.54(2) . . ? C2124 H2123a 2.04(2) . . ? C2124 H2123e 2.041(18) . . ? C2124 H2125a 2.03(2) . . ? C2124 H2125e 2.03(2) . . ? C2125 H2124a 2.04(2) . . ? C2125 H2124e 2.033(19) . . ? C2125 H2126a 2.072(13) . . ? C2125 H2126e 2.064(18) . . ? C2126 H2121 2.026(17) . . ? C2126 H2125a 2.067(12) . . ? C2126 H2125e 2.075(13) . . ? C2131 C2133 2.55(3) . . ? C2131 C2134 2.93(3) . . ? C2131 C2135 2.48(3) . . ? C2131 H2132a 2.079(17) . . ? C2131 H2132e 2.078(19) . . ? C2131 H2136a 1.987(15) . . ? C2131 H2136e 1.99(2) . . ? C2132 C2134 2.47(4) . . ? C2132 C2135 2.91(4) . . ? C2132 C2136 2.47(3) . . ? C2132 H2131 2.35(2) . . ? C2132 H2133a 2.050(18) . . ? C2132 H2133e 2.051(17) . . ? C2133 C2135 2.47(4) . . ? C2133 C2136 2.91(3) . . ? C2133 H2132a 2.06(3) . . ? C2133 H2132e 2.07(3) . . ? C2133 H2134a 1.94(2) . . ? C2133 H2134e 1.95(3) . . ? C2134 C2136 2.52(3) . . ? C2134 H2133a 1.94(2) . . ? C2134 H2133e 1.94(3) . . ? C2134 H2135a 2.05(3) . . ? C2134 H2135e 2.05(3) . . ? C2135 H2134a 2.04(2) . . ? C2135 H2134e 2.045(18) . . ? C2135 H2136a 2.06(2) . . ? C2135 H2136e 2.060(18) . . ? C2136 H2131 1.932(13) . . ? C2136 H2135a 2.062(18) . . ? C2136 H2135e 2.06(2) . . ? As22 C2212 2.85(3) . . ? As22 C2216 2.955(16) . . ? As22 C2222 2.841(19) . . ? As22 C2226 2.880(14) . . ? As22 C2232 2.944(17) . . ? As22 C2236 3.01(2) . . ? As22 H2211 2.349(2) . . ? As22 H2212e 2.917(2) . . ? As22 H2221 2.4574(16) . . ? As22 H2222a 2.892(2) . . ? As22 H2222e 2.952(2) . . ? As22 H2226a 2.941(2) . . ? As22 H2231 2.352(2) . . ? C2211 C2213 2.47(4) . . ? C2211 C2214 2.80(3) . . ? C2211 C2215 2.51(2) . . ? C2211 H2212a 1.850(18) . . ? C2211 H2212e 1.897(18) . . ? C2211 H2216a 2.030(17) . . ? C2211 H2216e 2.076(15) . . ? C2212 C2214 2.53(3) . . ? C2212 C2215 2.85(2) . . ? C2212 C2216 2.46(2) . . ? C2212 H2211 1.846(18) . . ? C2212 H2213a 2.07(2) . . ? C2212 H2213e 2.12(3) . . ? C2213 C2215 2.47(3) . . ? C2213 C2216 2.94(4) . . ? C2213 H2212a 2.06(3) . . ? C2213 H2212e 2.08(3) . . ? C2213 H2214a 2.00(2) . . ? C2213 H2214e 2.03(2) . . ? C2214 C2216 2.40(4) . . ? C2214 H2213a 2.03(3) . . ? C2214 H2213e 2.07(3) . . ? C2214 H2215a 1.75(3) . . ? C2214 H2215e 1.80(3) . . ? C2215 H2214a 1.75(3) . . ? C2215 H2214e 1.80(3) . . ? C2215 H2216a 1.98(3) . . ? C2215 H2216e 2.03(3) . . ? C2216 H2211 1.915(16) . . ? C2216 H2215a 2.01(2) . . ? C2216 H2215e 2.005(17) . . ? C2221 C2223 2.50(3) . . ? C2221 C2224 2.96(2) . . ? C2221 C2225 2.541(18) . . ? C2221 H2222a 2.044(13) . . ? C2221 H2222e 2.047(17) . . ? C2221 H2226a 2.013(14) . . ? C2221 H2226e 2.015(16) . . ? C2222 C2224 2.49(2) . . ? C2222 C2225 2.93(2) . . ? C2222 C2226 2.49(3) . . ? C2222 H2221 2.059(16) . . ? C2222 H2223a 1.991(15) . . ? C2222 H2223e 1.996(18) . . ? C2223 C2225 2.48(3) . . ? C2223 C2226 2.89(3) . . ? C2223 H2222a 2.000(16) . . ? C2223 H2222e 2.009(17) . . ? C2223 H2224a 2.00(2) . . ? C2223 H2224e 2.008(17) . . ? C2224 C2226 2.55(3) . . ? C2224 H2223a 1.99(2) . . ? C2224 H2223e 2.00(2) . . ? C2224 H2225a 2.049(16) . . ? C2224 H2225e 2.05(2) . . ? C2225 H2224a 2.054(16) . . ? C2225 H2224e 2.06(2) . . ? C2225 H2226a 2.073(18) . . ? C2225 H2226e 2.08(2) . . ? C2226 H2221 1.976(17) . . ? C2226 H2225a 2.078(14) . . ? C2226 H2225e 2.085(14) . . ? C2231 C2233 2.52(3) . . ? C2231 C2234 2.87(3) . . ? C2231 C2235 2.49(3) . . ? C2231 H2232a 2.05(2) . . ? C2231 H2232e 2.054(15) . . ? C2231 H2236a 1.886(15) . . ? C2231 H2236e 1.895(18) . . ? C2232 C2234 2.47(4) . . ? C2232 C2235 2.92(3) . . ? C2232 C2236 2.47(3) . . ? C2232 H2231 2.07(2) . . ? C2232 H2233a 2.02(2) . . ? C2232 H2233e 2.021(17) . . ? C2233 C2235 2.40(3) . . ? C2233 C2236 2.83(2) . . ? C2233 H2232a 2.06(3) . . ? C2233 H2232e 2.06(2) . . ? C2233 H2234a 1.85(2) . . ? C2233 H2234e 1.85(3) . . ? C2234 C2236 2.50(3) . . ? C2234 H2233a 1.82(2) . . ? C2234 H2233e 1.82(3) . . ? C2234 H2235a 1.99(3) . . ? C2234 H2235e 1.99(2) . . ? C2235 H2234a 1.96(2) . . ? C2235 H2234e 1.966(16) . . ? C2235 H2236a 2.03(3) . . ? C2235 H2236e 2.029(18) . . ? C2236 H2231 1.72(2) . . ? C2236 H2235a 2.06(3) . . ? C2236 H2235e 2.04(2) . . ? H1111 H1112e 1.9330(6) . . ? H1111 H1116e 1.9351(6) . . ? H1112a H1112e 1.5514(7) . . ? H1113a H1113e 1.5513(8) . . ? H1114a H1114e 1.5513(7) . . ? H1114a H1115e 1.8864(5) . . ? H1114e H1115a 1.8815(4) . . ? H1115a H1115e 1.5513(6) . . ? H1116a H1116e 1.5512(8) . . ? H1122a H1122e 1.5513(5) . . ? H1123a H1123e 1.5513(6) . . ? H1124a H1124e 1.5514(5) . . ? H1125a H1125e 1.5513(5) . . ? H1126a H1126e 1.5514(6) . . ? H1132a H1132e 1.5513(6) . . ? H1133a H1133e 1.5514(4) . . ? H1134a H1134e 1.5513(5) . . ? H1135a H1135e 1.5513(6) . . ? H1136a H1136e 1.5513(4) . . ? H1212a H1212e 1.5512(5) . . ? H1213a H1213e 1.5513(5) . . ? H1214a H1214e 1.5513(5) . . ? H1215a H1215e 1.5513(5) . . ? H1216a H1216e 1.5513(5) . . ? H1222a H1222e 1.5512(4) . . ? H1223a H1223e 1.5512(4) . . ? H1224a H1224e 1.5514(6) . . ? H1225a H1225e 1.5513(4) . . ? H1226a H1226e 1.5513(4) . . ? H1232a H1232e 1.5513(5) . . ? H1233a H1233e 1.5513(6) . . ? H1234a H1234e 1.5513(5) . . ? H1235a H1235e 1.5513(5) . . ? H1236a H1236e 1.5513(6) . . ? H2112a H2112e 1.5512(5) . . ? H2113a H2113e 1.5513(4) . . ? H2114a H2114e 1.5512(5) . . ? H2115a H2115e 1.5513(5) . . ? H2116a H2116e 1.5513(4) . . ? H2122a H2122e 1.5512(4) . . ? H2123a H2123e 1.5514(4) . . ? H2124a H2124e 1.5513(6) . . ? H2125a H2125e 1.5512(4) . . ? H2126a H2126e 1.5514(4) . . ? H2132a H2132e 1.5513(5) . . ? H2133a H2133e 1.5514(6) . . ? H2134a H2134e 1.5513(5) . . ? H2135a H2135e 1.5513(5) . . ? H2136a H2136e 1.5513(6) . . ? H2212a H2212e 1.5513(5) . . ? H2213a H2213e 1.5513(8) . . ? H2214a H2214e 1.5514(6) . . ? H2214a H2215e 1.8759(5) . . ? H2214e H2215a 1.8793(4) . . ? H2215a H2215e 1.5513(6) . . ? H2216a H2216e 1.5514(8) . . ? H2222a H2222e 1.5513(4) . . ? H2223a H2223e 1.5513(6) . . ? H2224a H2224e 1.5514(5) . . ? H2225a H2225e 1.5513(4) . . ? H2226a H2226e 1.5514(6) . . ? H2231 H2236e 1.8583(6) . . ? H2232a H2232e 1.5513(6) . . ? H2233a H2233e 1.5513(5) . . ? H2233a H2234e 1.9750(6) . . ? H2233e H2234a 1.9792(6) . . ? H2234a H2234e 1.5514(5) . . ? H2235a H2235e 1.5513(6) . . ? H2236a H2236e 1.5513(5) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC S1 Ag1 As11 112.06(10) . . . ? S1 Ag1 As12 111.84(11) . . . ? S1 Ag1 N2 94.2(5) . . 1_554 ? As11 Ag1 As12 121.84(7) . . . ? As11 Ag1 N2 103.3(3) . . 1_554 ? As12 Ag1 N2 109.5(4) . . 1_554 ? N1 Ag2 S2 96.8(4) . . . ? N1 Ag2 As21 107.6(4) . . . ? N1 Ag2 As22 102.0(3) . . . ? S2 Ag2 As21 111.77(10) . . . ? S2 Ag2 As22 112.64(10) . . . ? As21 Ag2 As22 122.11(9) . . . ? Ag1 S1 C1 98.7(7) . . . ? S1 C1 N1 178.1(12) . . . ? Ag2 N1 C1 143.9(17) . . . ? Ag2 S2 C2 99.6(6) . . . ? S2 C2 N2 173.8(15) . . . ? C2 N2 Ag1 139.1(14) . . 1_556 ? Ag1 As11 C1111 116.6(5) . . . ? Ag1 As11 C1121 113.9(3) . . . ? Ag1 As11 C1131 113.2(4) . . . ? C1111 As11 C1121 104.1(7) . . . ? C1111 As11 C1131 104.1(7) . . . ? C1121 As11 C1131 103.5(6) . . . ? As11 C1111 C1112 117.1(14) . . . ? As11 C1111 C1116 119.8(16) . . . ? As11 C1111 H1111 91.2(14) . . . ? C1112 C1111 C1116 121(2) . . . ? C1112 C1111 H1111 99(2) . . . ? C1116 C1111 H1111 92.6(12) . . . ? C1111 C1112 C1113 119.0(17) . . . ? C1111 C1112 H1112a 104(3) . . . ? C1111 C1112 H1112e 109(3) . . . ? C1113 C1112 H1112a 107(2) . . . ? C1113 C1112 H1112e 108(3) . . . ? H1112a C1112 H1112e 109(2) . . . ? C1112 C1113 C1114 117(3) . . . ? C1112 C1113 H1113a 108(2) . . . ? C1112 C1113 H1113e 108(2) . . . ? C1114 C1113 H1113a 108(2) . . . ? C1114 C1113 H1113e 106(2) . . . ? H1113a C1113 H1113e 110(3) . . . ? C1113 C1114 C1115 117(3) . . . ? C1113 C1114 H1114a 109(3) . . . ? C1113 C1114 H1114e 107(3) . . . ? C1115 C1114 H1114a 108(3) . . . ? C1115 C1114 H1114e 105(3) . . . ? H1114a C1114 H1114e 111(3) . . . ? C1114 C1115 C1116 123(2) . . . ? C1114 C1115 H1115a 107(4) . . . ? C1114 C1115 H1115e 104(3) . . . ? C1116 C1115 H1115a 107(2) . . . ? C1116 C1115 H1115e 105(3) . . . ? H1115a C1115 H1115e 110(2) . . . ? C1111 C1116 C1115 112(2) . . . ? C1111 C1116 H1116a 107.0(14) . . . ? C1111 C1116 H1116e 109.5(15) . . . ? C1115 C1116 H1116a 110.1(17) . . . ? C1115 C1116 H1116e 108.9(16) . . . ? H1116a C1116 H1116e 109(2) . . . ? As11 C1121 C1122 110.1(8) . . . ? As11 C1121 C1126 114.3(12) . . . ? As11 C1121 H1121 106.2(10) . . . ? C1122 C1121 C1126 110.2(12) . . . ? C1122 C1121 H1121 110.0(14) . . . ? C1126 C1121 H1121 105.8(11) . . . ? C1121 C1122 C1123 115.3(12) . . . ? C1121 C1122 H1122a 107.6(16) . . . ? C1121 C1122 H1122e 108.4(12) . . . ? C1123 C1122 H1122a 107.7(13) . . . ? C1123 C1122 H1122e 108.5(17) . . . ? H1122a C1122 H1122e 109.2(13) . . . ? C1122 C1123 C1124 111.7(18) . . . ? C1122 C1123 H1123a 108.4(14) . . . ? C1122 C1123 H1123e 109.4(14) . . . ? C1124 C1123 H1123a 108.2(14) . . . ? C1124 C1123 H1123e 110.1(14) . . . ? H1123a C1123 H1123e 109(2) . . . ? C1123 C1124 C1125 111.8(14) . . . ? C1123 C1124 H1124a 107.3(14) . . . ? C1123 C1124 H1124e 110(2) . . . ? C1125 C1124 H1124a 108(2) . . . ? C1125 C1124 H1124e 110.8(16) . . . ? H1124a C1124 H1124e 109.1(16) . . . ? C1124 C1125 C1126 110.2(14) . . . ? C1124 C1125 H1125a 108(2) . . . ? C1124 C1125 H1125e 109.8(16) . . . ? C1126 C1125 H1125a 109.1(15) . . . ? C1126 C1125 H1125e 111(2) . . . ? H1125a C1125 H1125e 108.7(16) . . . ? C1121 C1126 C1125 113.0(16) . . . ? C1121 C1126 H1126a 107.9(12) . . . ? C1121 C1126 H1126e 109.2(13) . . . ? C1125 C1126 H1126a 108.5(13) . . . ? C1125 C1126 H1126e 109.7(14) . . . ? H1126a C1126 H1126e 108.4(19) . . . ? As11 C1131 C1132 112.5(12) . . . ? As11 C1131 C1136 119.0(10) . . . ? As11 C1131 H1131 101.1(8) . . . ? C1132 C1131 C1136 111.3(11) . . . ? C1132 C1131 H1131 109.6(13) . . . ? C1136 C1131 H1131 101.7(17) . . . ? C1131 C1132 C1133 110.5(16) . . . ? C1131 C1132 H1132a 109.2(13) . . . ? C1131 C1132 H1132e 110.0(12) . . . ? C1133 C1132 H1132a 109.0(13) . . . ? C1133 C1132 H1132e 110.1(14) . . . ? H1132a C1132 H1132e 108.0(19) . . . ? C1132 C1133 C1134 114.4(14) . . . ? C1132 C1133 H1133a 107.9(13) . . . ? C1132 C1133 H1133e 109(2) . . . ? C1134 C1133 H1133a 108(2) . . . ? C1134 C1133 H1133e 109.1(15) . . . ? H1133a C1133 H1133e 108.3(17) . . . ? C1133 C1134 C1135 114.1(14) . . . ? C1133 C1134 H1134a 107(3) . . . ? C1133 C1134 H1134e 109.0(17) . . . ? C1135 C1134 H1134a 107.8(16) . . . ? C1135 C1134 H1134e 110(2) . . . ? H1134a C1134 H1134e 109.2(15) . . . ? C1134 C1135 C1136 112.4(17) . . . ? C1134 C1135 H1135a 109.0(15) . . . ? C1134 C1135 H1135e 109.6(14) . . . ? C1136 C1135 H1135a 108.8(13) . . . ? C1136 C1135 H1135e 109.1(14) . . . ? H1135a C1135 H1135e 108(2) . . . ? C1131 C1136 C1135 113.9(12) . . . ? C1131 C1136 H1136a 108.3(18) . . . ? C1131 C1136 H1136e 108.5(12) . . . ? C1135 C1136 H1136a 108.1(12) . . . ? C1135 C1136 H1136e 109.0(18) . . . ? H1136a C1136 H1136e 108.9(14) . . . ? Ag1 As12 C1211 112.6(5) . . . ? Ag1 As12 C1221 117.9(6) . . . ? Ag1 As12 C1231 117.3(5) . . . ? C1211 As12 C1221 103.0(7) . . . ? C1211 As12 C1231 103.8(8) . . . ? C1221 As12 C1231 100.1(6) . . . ? As12 C1211 C1212 114.8(14) . . . ? As12 C1211 C1216 118.6(10) . . . ? As12 C1211 H1211 97.4(10) . . . ? C1212 C1211 C1216 107.1(12) . . . ? C1212 C1211 H1211 110.0(12) . . . ? C1216 C1211 H1211 108.3(18) . . . ? C1211 C1212 C1213 113.1(17) . . . ? C1211 C1212 H1212a 108.8(12) . . . ? C1211 C1212 H1212e 109.5(12) . . . ? C1213 C1212 H1212a 108.2(13) . . . ? C1213 C1212 H1212e 108.1(14) . . . ? H1212a C1212 H1212e 109(2) . . . ? C1212 C1213 C1214 107.9(15) . . . ? C1212 C1213 H1213a 110.2(16) . . . ? C1212 C1213 H1213e 110(2) . . . ? C1214 C1213 H1213a 110(2) . . . ? C1214 C1213 H1213e 109.9(16) . . . ? H1213a C1213 H1213e 108.8(18) . . . ? C1213 C1214 C1215 112.6(14) . . . ? C1213 C1214 H1214a 109(2) . . . ? C1213 C1214 H1214e 109.3(16) . . . ? C1215 C1214 H1214a 108.6(15) . . . ? C1215 C1214 H1214e 109(2) . . . ? H1214a C1214 H1214e 108.8(16) . . . ? C1214 C1215 C1216 109.7(18) . . . ? C1214 C1215 H1215a 109.6(14) . . . ? C1214 C1215 H1215e 110.6(15) . . . ? C1216 C1215 H1215a 108.2(15) . . . ? C1216 C1215 H1215e 109.3(15) . . . ? H1215a C1215 H1215e 109(2) . . . ? C1211 C1216 C1215 113.8(12) . . . ? C1211 C1216 H1216a 108.0(17) . . . ? C1211 C1216 H1216e 108.8(13) . . . ? C1215 C1216 H1216a 108.2(14) . . . ? C1215 C1216 H1216e 109.4(18) . . . ? H1216a C1216 H1216e 108.6(14) . . . ? As12 C1221 C1222 110.3(10) . . . ? As12 C1221 C1226 110.2(9) . . . ? As12 C1221 H1221 108.7(14) . . . ? C1222 C1221 C1226 109.0(17) . . . ? C1222 C1221 H1221 109.5(13) . . . ? C1226 C1221 H1221 109.1(14) . . . ? C1221 C1222 C1223 111.3(13) . . . ? C1221 C1222 H1222a 108.5(13) . . . ? C1221 C1222 H1222e 108(2) . . . ? C1223 C1222 H1222a 110(2) . . . ? C1223 C1222 H1222e 110.4(14) . . . ? H1222a C1222 H1222e 108.6(16) . . . ? C1222 C1223 C1224 109.9(14) . . . ? C1222 C1223 H1223a 109(2) . . . ? C1222 C1223 H1223e 110.5(16) . . . ? C1224 C1223 H1223a 108.7(18) . . . ? C1224 C1223 H1223e 111(2) . . . ? H1223a C1223 H1223e 107.3(17) . . . ? C1223 C1224 C1225 113(2) . . . ? C1223 C1224 H1224a 108(2) . . . ? C1223 C1224 H1224e 110.0(18) . . . ? C1225 C1224 H1224a 108.7(18) . . . ? C1225 C1224 H1224e 109.1(18) . . . ? H1224a C1224 H1224e 107(2) . . . ? C1224 C1225 C1226 113.4(15) . . . ? C1224 C1225 H1225a 107.5(17) . . . ? C1224 C1225 H1225e 108(2) . . . ? C1226 C1225 H1225a 109(2) . . . ? C1226 C1225 H1225e 109.0(15) . . . ? H1225a C1225 H1225e 109.1(18) . . . ? C1221 C1226 C1225 110.0(13) . . . ? C1221 C1226 H1226a 109.8(15) . . . ? C1221 C1226 H1226e 110(2) . . . ? C1225 C1226 H1226a 110(2) . . . ? C1225 C1226 H1226e 109.0(15) . . . ? H1226a C1226 H1226e 108.6(15) . . . ? As12 C1231 C1232 109.5(14) . . . ? As12 C1231 C1236 114.8(11) . . . ? As12 C1231 H1231 105.9(9) . . . ? C1232 C1231 C1236 112.2(12) . . . ? C1232 C1231 H1231 109.2(14) . . . ? C1236 C1231 H1231 104.8(18) . . . ? C1231 C1232 C1233 110.7(19) . . . ? C1231 C1232 H1232a 108.2(14) . . . ? C1231 C1232 H1232e 110.2(12) . . . ? C1233 C1232 H1232a 108.6(12) . . . ? C1233 C1232 H1232e 110.1(15) . . . ? H1232a C1232 H1232e 109(2) . . . ? C1232 C1233 C1234 111.9(16) . . . ? C1232 C1233 H1233a 109.1(14) . . . ? C1232 C1233 H1233e 109(2) . . . ? C1234 C1233 H1233a 109(3) . . . ? C1234 C1233 H1233e 109.1(15) . . . ? H1233a C1233 H1233e 109(2) . . . ? C1233 C1234 C1235 112.7(14) . . . ? C1233 C1234 H1234a 108(3) . . . ? C1233 C1234 H1234e 108.8(18) . . . ? C1235 C1234 H1234a 108.8(17) . . . ? C1235 C1234 H1234e 110(2) . . . ? H1234a C1234 H1234e 108.9(15) . . . ? C1234 C1235 C1236 109(2) . . . ? C1234 C1235 H1235a 110.2(17) . . . ? C1234 C1235 H1235e 110.8(14) . . . ? C1236 C1235 H1235a 108.9(13) . . . ? C1236 C1235 H1235e 109.4(16) . . . ? H1235a C1235 H1235e 108(2) . . . ? C1231 C1236 C1235 111.9(14) . . . ? C1231 C1236 H1236a 108(2) . . . ? C1231 C1236 H1236e 108.8(12) . . . ? C1235 C1236 H1236a 108.8(12) . . . ? C1235 C1236 H1236e 110(2) . . . ? H1236a C1236 H1236e 108.9(17) . . . ? Ag2 As21 C2111 114.5(5) . . . ? Ag2 As21 C2121 115.8(5) . . . ? Ag2 As21 C2131 117.0(5) . . . ? C2111 As21 C2121 103.9(6) . . . ? C2111 As21 C2131 104.2(8) . . . ? C2121 As21 C2131 99.3(6) . . . ? As21 C2111 C2112 114.6(14) . . . ? As21 C2111 C2116 117.3(8) . . . ? As21 C2111 H2111 101.4(9) . . . ? C2112 C2111 C2116 111.8(12) . . . ? C2112 C2111 H2111 105.9(11) . . . ? C2116 C2111 H2111 103.9(17) . . . ? C2111 C2112 C2113 115.4(19) . . . ? C2111 C2112 H2112a 107.4(12) . . . ? C2111 C2112 H2112e 109.0(14) . . . ? C2113 C2112 H2112a 107.6(14) . . . ? C2113 C2112 H2112e 108.6(12) . . . ? H2112a C2112 H2112e 109(2) . . . ? C2112 C2113 C2114 109.3(12) . . . ? C2112 C2113 H2113a 109.2(14) . . . ? C2112 C2113 H2113e 111(2) . . . ? C2114 C2113 H2113a 108(2) . . . ? C2114 C2113 H2113e 109.8(15) . . . ? H2113a C2113 H2113e 109.2(13) . . . ? C2113 C2114 C2115 113.0(14) . . . ? C2113 C2114 H2114a 108(2) . . . ? C2113 C2114 H2114e 108.6(13) . . . ? C2115 C2114 H2114a 108.7(13) . . . ? C2115 C2114 H2114e 109(2) . . . ? H2114a C2114 H2114e 109.3(17) . . . ? C2114 C2115 C2116 109.6(18) . . . ? C2114 C2115 H2115a 109.3(13) . . . ? C2114 C2115 H2115e 109.2(15) . . . ? C2116 C2115 H2115a 109.9(15) . . . ? C2116 C2115 H2115e 110.1(12) . . . ? H2115a C2115 H2115e 109(2) . . . ? C2111 C2116 C2115 110.5(10) . . . ? C2111 C2116 H2116a 109.0(17) . . . ? C2111 C2116 H2116e 109.4(12) . . . ? C2115 C2116 H2116a 109.6(13) . . . ? C2115 C2116 H2116e 109.5(18) . . . ? H2116a C2116 H2116e 108.8(11) . . . ? As21 C2121 C2122 110.1(8) . . . ? As21 C2121 C2126 109.6(8) . . . ? As21 C2121 H2121 110.7(12) . . . ? C2122 C2121 C2126 112.1(15) . . . ? C2122 C2121 H2121 107.2(13) . . . ? C2126 C2121 H2121 107.1(11) . . . ? C2121 C2122 C2123 110.1(13) . . . ? C2121 C2122 H2122a 109.6(14) . . . ? C2121 C2122 H2122e 110(2) . . . ? C2123 C2122 H2122a 109(2) . . . ? C2123 C2122 H2122e 110.3(15) . . . ? H2122a C2122 H2122e 108.2(15) . . . ? C2122 C2123 C2124 110.9(15) . . . ? C2122 C2123 H2123a 107(2) . . . ? C2122 C2123 H2123e 109.9(16) . . . ? C2124 C2123 H2123a 108.9(17) . . . ? C2124 C2123 H2123e 111(2) . . . ? H2123a C2123 H2123e 109(2) . . . ? C2123 C2124 C2125 111.9(18) . . . ? C2123 C2124 H2124a 107.5(17) . . . ? C2123 C2124 H2124e 109.1(17) . . . ? C2125 C2124 H2124a 108.6(16) . . . ? C2125 C2124 H2124e 109.3(16) . . . ? H2124a C2124 H2124e 110(2) . . . ? C2124 C2125 C2126 111.1(12) . . . ? C2124 C2125 H2125a 109.0(14) . . . ? C2124 C2125 H2125e 108(2) . . . ? C2126 C2125 H2125a 109.6(19) . . . ? C2126 C2125 H2125e 109.3(13) . . . ? H2125a C2125 H2125e 109.9(14) . . . ? C2121 C2126 C2125 109.9(11) . . . ? C2121 C2126 H2126a 109.6(12) . . . ? C2121 C2126 H2126e 110.3(16) . . . ? C2125 C2126 H2126a 109.0(16) . . . ? C2125 C2126 H2126e 108.8(12) . . . ? H2126a C2126 H2126e 109.1(14) . . . ? As21 C2131 C2132 108.7(15) . . . ? As21 C2131 C2136 116.0(10) . . . ? As21 C2131 H2131 105.3(10) . . . ? C2132 C2131 C2136 109.5(14) . . . ? C2132 C2131 H2131 121.6(11) . . . ? C2136 C2131 H2131 95.6(16) . . . ? C2131 C2132 C2133 111(2) . . . ? C2131 C2132 H2132a 109.6(13) . . . ? C2131 C2132 H2132e 108.8(15) . . . ? C2133 C2132 H2132a 109.8(17) . . . ? C2133 C2132 H2132e 109.3(14) . . . ? H2132a C2132 H2132e 108(2) . . . ? C2132 C2133 C2134 113.3(16) . . . ? C2132 C2133 H2133a 108(2) . . . ? C2132 C2133 H2133e 109(3) . . . ? C2134 C2133 H2133a 108(3) . . . ? C2134 C2133 H2133e 109(2) . . . ? H2133a C2133 H2133e 109.3(18) . . . ? C2133 C2134 C2135 113.3(18) . . . ? C2133 C2134 H2134a 108(3) . . . ? C2133 C2134 H2134e 108.8(17) . . . ? C2135 C2134 H2134a 107.9(16) . . . ? C2135 C2134 H2134e 109(3) . . . ? H2134a C2134 H2134e 110(2) . . . ? C2134 C2135 C2136 110(2) . . . ? C2134 C2135 H2135a 108.4(15) . . . ? C2134 C2135 H2135e 109.5(17) . . . ? C2136 C2135 H2135a 109.0(16) . . . ? C2136 C2135 H2135e 110.2(14) . . . ? H2135a C2135 H2135e 110(3) . . . ? C2131 C2136 C2135 111.3(13) . . . ? C2131 C2136 H2136a 108.6(19) . . . ? C2131 C2136 H2136e 109.4(14) . . . ? C2135 C2136 H2136a 108.9(14) . . . ? C2135 C2136 H2136e 109(2) . . . ? H2136a C2136 H2136e 109.2(14) . . . ? Ag2 As22 C2211 113.0(5) . . . ? Ag2 As22 C2221 112.8(3) . . . ? Ag2 As22 C2231 117.9(4) . . . ? C2211 As22 C2221 103.1(7) . . . ? C2211 As22 C2231 106.4(9) . . . ? C2221 As22 C2231 102.1(7) . . . ? As22 C2211 C2212 118.4(12) . . . ? As22 C2211 C2216 114.3(15) . . . ? As22 C2211 H2211 97.5(13) . . . ? C2212 C2211 C2216 120.1(17) . . . ? C2212 C2211 H2211 104(2) . . . ? C2216 C2211 H2211 95.7(12) . . . ? C2211 C2212 C2213 118.1(16) . . . ? C2211 C2212 H2212a 105(2) . . . ? C2211 C2212 H2212e 113(2) . . . ? C2213 C2212 H2212a 104.6(18) . . . ? C2213 C2212 H2212e 110(2) . . . ? H2212a C2212 H2212e 105.1(14) . . . ? C2212 C2213 C2214 110(3) . . . ? C2212 C2213 H2213a 107(2) . . . ? C2212 C2213 H2213e 114(2) . . . ? C2214 C2213 H2213a 105(2) . . . ? C2214 C2213 H2213e 112(2) . . . ? H2213a C2213 H2213e 108(3) . . . ? C2213 C2214 C2215 124(3) . . . ? C2213 C2214 H2214a 101(2) . . . ? C2213 C2214 H2214e 109(3) . . . ? C2215 C2214 H2214a 101(3) . . . ? C2215 C2214 H2214e 112(3) . . . ? H2214a C2214 H2214e 108(3) . . . ? C2214 C2215 C2216 122.2(17) . . . ? C2214 C2215 H2215a 101(3) . . . ? C2214 C2215 H2215e 111(3) . . . ? C2216 C2215 H2215a 105(2) . . . ? C2216 C2215 H2215e 110(2) . . . ? H2215a C2215 H2215e 106.4(17) . . . ? C2211 C2216 C2215 113.0(18) . . . ? C2211 C2216 H2216a 108.4(14) . . . ? C2211 C2216 H2216e 111.1(15) . . . ? C2215 C2216 H2216a 106.8(17) . . . ? C2215 C2216 H2216e 109.3(16) . . . ? H2216a C2216 H2216e 108(2) . . . ? As22 C2221 C2222 108.3(8) . . . ? As22 C2221 C2226 112.5(11) . . . ? As22 C2221 H2221 110.0(9) . . . ? C2222 C2221 C2226 110.7(12) . . . ? C2222 C2221 H2221 109.6(15) . . . ? C2226 C2221 H2221 105.7(10) . . . ? C2221 C2222 C2223 112.7(12) . . . ? C2221 C2222 H2222a 108.2(18) . . . ? C2221 C2222 H2222e 108.7(14) . . . ? C2223 C2222 H2222a 108.8(14) . . . ? C2223 C2222 H2222e 109.9(19) . . . ? H2222a C2222 H2222e 108.4(13) . . . ? C2222 C2223 C2224 115.4(19) . . . ? C2222 C2223 H2223a 107.7(15) . . . ? C2222 C2223 H2223e 109.2(14) . . . ? C2224 C2223 H2223a 107.1(13) . . . ? C2224 C2223 H2223e 108.8(16) . . . ? H2223a C2223 H2223e 108(2) . . . ? C2223 C2224 C2225 111.3(14) . . . ? C2223 C2224 H2224a 108.1(13) . . . ? C2223 C2224 H2224e 110(2) . . . ? C2225 C2224 H2224a 109(2) . . . ? C2225 C2224 H2224e 109.9(13) . . . ? H2224a C2224 H2224e 108.8(16) . . . ? C2224 C2225 C2226 111.0(12) . . . ? C2224 C2225 H2225a 109(2) . . . ? C2224 C2225 H2225e 109.2(14) . . . ? C2226 C2225 H2225a 109.2(13) . . . ? C2226 C2225 H2225e 110(2) . . . ? H2225a C2225 H2225e 108.8(13) . . . ? C2221 C2226 C2225 112.8(16) . . . ? C2221 C2226 H2226a 108.5(11) . . . ? C2221 C2226 H2226e 109.2(13) . . . ? C2225 C2226 H2226a 108.5(13) . . . ? C2225 C2226 H2226e 109.1(12) . . . ? H2226a C2226 H2226e 109(2) . . . ? As22 C2231 C2232 112.3(14) . . . ? As22 C2231 C2236 122.8(12) . . . ? As22 C2231 H2231 98.4(12) . . . ? C2232 C2231 C2236 115.7(15) . . . ? C2232 C2231 H2231 111.3(15) . . . ? C2236 C2231 H2231 92(2) . . . ? C2231 C2232 C2233 111.4(18) . . . ? C2231 C2232 H2232a 109.7(15) . . . ? C2231 C2232 H2232e 109.7(15) . . . ? C2233 C2232 H2232a 109.4(18) . . . ? C2233 C2232 H2232e 109.1(16) . . . ? H2232a C2232 H2232e 107(2) . . . ? C2232 C2233 C2234 120.1(18) . . . ? C2232 C2233 H2233a 106.3(18) . . . ? C2232 C2233 H2233e 108(3) . . . ? C2234 C2233 H2233a 106(3) . . . ? C2234 C2233 H2233e 106(2) . . . ? H2233a C2233 H2233e 110.4(18) . . . ? C2233 C2234 C2235 118(2) . . . ? C2233 C2234 H2234a 108(3) . . . ? C2233 C2234 H2234e 108(2) . . . ? C2235 C2234 H2234a 106.0(19) . . . ? C2235 C2234 H2234e 107(3) . . . ? H2234a C2234 H2234e 110(2) . . . ? C2234 C2235 C2236 112(2) . . . ? C2234 C2235 H2235a 108(2) . . . ? C2234 C2235 H2235e 109(2) . . . ? C2236 C2235 H2235a 109(2) . . . ? C2236 C2235 H2235e 108.3(18) . . . ? H2235a C2235 H2235e 110(3) . . . ? C2231 C2236 C2235 116.0(16) . . . ? C2231 C2236 H2236a 107(3) . . . ? C2231 C2236 H2236e 106(2) . . . ? C2235 C2236 H2236a 108(2) . . . ? C2235 C2236 H2236e 107(3) . . . ? H2236a C2236 H2236e 112(2) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min -16 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 14 _reflns_number_total 6749 #ActaC _reflns_number_observed 5040 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .841 _reflns_d_resolution_low 12.018 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 2.4891 #=END