# Copyright The Royal Society of Chemistry, 1998 data_pztp _audit_creation_date 98-03-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source #ActaC ; silver(I) tetrakis(pyrazolyl)borate:triphenylphosphine (1:1) ; _chemical_name_common ? #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C60_H54_Ag2_B2_N16_P2 #ActaC _chemical_formula_weight 1298.51 #ActaC _chemical_melting_point 204-207 #ActaC _computing_data_collection 'Enraf-Nonius cad4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius cad4 software' #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 15.825(6) #ActaC _cell_length_b 14.976(8) #ActaC _cell_length_c 14.766(8) #ActaC _cell_angle_alpha 89.83(5) #ActaC _cell_angle_beta 114.05(4) #ActaC _cell_angle_gamma 113.45(4) #ActaC _cell_volume 2878(3) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 18.4 #ActaC _cell_measurement_theta_max 21.2 #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 tablet #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.66 #ActaC _exptl_crystal_size_mid 0.45 #ActaC _exptl_crystal_size_min 0.10 #ActaC _exptl_crystal_density_diffrn 1.498 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1320 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.79 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.72 #ActaC _exptl_absorpt_correction_T_max 0.93 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source Molybenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 5 7 6 -5 -7 -6 13 0 0 -13 0 0 0 12 0 0 -12 0 0 0 13 0 0 -13 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 19.54 _diffrn_reflns_number .116350+05 #ActaC _diffrn_reflns_av_R_equivalents .04 #ActaC _diffrn_reflns_av_sigmaI/netI .041 #ActaC _diffrn_reflns_limit_h_min -17 #ActaC _diffrn_reflns_limit_h_max 18 #ActaC _diffrn_reflns_limit_k_min -17 #ActaC _diffrn_reflns_limit_k_max 17 #ActaC _diffrn_reflns_limit_l_min -17 #ActaC _diffrn_reflns_limit_l_max 2 #ActaC _diffrn_reflns_theta_min 1.51 #ActaC _diffrn_reflns_theta_max 25.00 #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 ? 0 120 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 108 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 B ? 0 4 0 .001 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 32 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 4 .09 .095 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 .54034(4) .77850(4) .22357(5) .0559(3) Uani ? ? B1 .3225(6) .5764(6) .1847(7) .040(4) Uani ? ? N111 .3006(4) .6594(4) .1340(4) .039(3) Uani ? ? N112 .3775(4) .7480(4) .1374(4) .044(3) Uani ? ? C113 .3316(6) .8030(5) .0918(6) .051(4) Uani ? ? C114 .2281(6) .7546(6) .0604(6) .056(4) Uani ? ? C115 .2102(6) .6656(6) .0871(6) .052(4) Uani ? ? N121 .3885(4) .5469(4) .1508(4) .041(3) Uani ? ? N122 .4873(5) .6115(5) .1806(5) .060(3) Uani ? ? C123 .5293(7) .5665(7) .1480(7) .068(5) Uani ? ? C124 .4577(8) .4723(7) .0963(7) .072(5) Uani ? ? C125 .3692(7) .4613(6) .0996(6) .057(4) Uani ? ? N131 .3799(4) .6128(4) .3000(4) .042(3) Uani ? ? N132 .4143(5) .5566(5) .3625(5) .065(3) Uani ? ? C133 .4623(7) .6093(7) .4533(6) .063(4) Uani ? ? C134 .4625(6) .7015(6) .4508(6) .053(4) Uani ? ? C135 .4079(6) .7006(5) .3526(6) .050(4) Uani ? ? N141 .2180(4) .4884(4) .1572(5) .043(3) Uani ? ? N142 .1560(5) .4405(5) .0592(5) .055(3) Uani ? ? C143 .0667(6) .3844(6) .0577(7) .065(4) Uani ? ? C144 .0675(6) .3946(6) .1511(8) .066(5) Uani ? ? C145 .1653(7) .4610(6) .2127(6) .055(4) Uani ? ? P1 .71295(15) .89235(14) .29889(15) .0437(9) Uani ? ? C1111 .7715(6) .9228(5) .4355(6) .043(3) Uani ? ? C1112 .7103(7) .8915(6) .4833(7) .066(5) Uani ? ? C1113 .7503(8) .9167(8) .5865(8) .078(5) Uani ? ? C1114 .8528(8) .9726(7) .6432(7) .069(5) Uani ? ? C1115 .9155(7) 1.0053(6) .5975(7) .064(4) Uani ? ? C1116 .8747(6) .9810(6) .4938(6) .057(4) Uani ? ? C1121 .7463(6) 1.0106(5) .2598(5) .043(3) Uani ? ? C1122 .6749(6) 1.0499(6) .2322(6) .060(4) Uani ? ? C1123 .6988(9) 1.1419(7) .2024(7) .083(5) Uani ? ? C1124 .7867(10) 1.1928(7) .1968(7) .077(5) Uani ? ? C1125 .8577(8) 1.1554(7) .2224(7) .073(5) Uani ? ? C1126 .8379(6) 1.0642(6) .2547(6) .057(4) Uani ? ? C1131 .7822(5) .8352(5) .2673(6) .041(3) Uani ? ? C1132 .7798(7) .8368(6) .1726(7) .059(4) Uani ? ? C1133 .8184(8) .7825(8) .1396(8) .080(5) Uani ? ? C1134 .8583(8) .7266(7) .2009(10) .085(6) Uani ? ? C1135 .8607(8) .7245(7) .2945(9) .081(6) Uani ? ? C1136 .8221(7) .7797(7) .3274(7) .066(5) Uani ? ? Ag2 .54563(4) .28216(5) .31052(5) .0589(3) Uani ? ? B2 .3265(6) .0792(6) .1629(6) .039(4) Uani ? ? N211 .3052(4) .1633(4) .1953(4) .039(3) Uani ? ? N212 .3823(4) .2512(4) .2581(4) .042(3) Uani ? ? C213 .3363(6) .3064(5) .2635(6) .052(4) Uani ? ? C214 .2333(6) .2598(6) .2060(6) .058(4) Uani ? ? C215 .2163(6) .1701(6) .1637(6) .054(4) Uani ? ? N221 .3925(5) .0496(4) .2543(4) .044(3) Uani ? ? N222 .4916(5) .1141(5) .3106(5) .058(3) Uani ? ? C223 .5322(7) .0692(7) .3793(7) .069(5) Uani ? ? C224 .4629(9) -.0249(7) .3702(7) .078(5) Uani ? ? C225 .3749(7) -.0353(6) .2900(7) .064(4) Uani ? ? N231 .3813(4) .1149(4) .0963(4) .041(3) Uani ? ? N232 .4104(6) .0555(5) .0592(6) .067(4) Uani ? ? C233 .4600(6) .1100(7) .0107(6) .060(4) Uani ? ? C234 .4664(7) .2050(6) .0190(6) .060(4) Uani ? ? C235 .4150(7) .2037(6) .0711(6) .060(4) Uani ? ? N241 .2208(5) -.0085(4) .1015(5) .046(3) Uani ? ? N242 .1609(6) -.0567(5) .1470(6) .067(4) Uani ? ? C243 .0695(7) -.1122(6) .0709(9) .077(5) Uani ? ? C244 .0698(6) -.1026(7) -.0215(8) .072(5) Uani ? ? C245 .1672(6) -.0357(6) .0013(6) .054(4) Uani ? ? P2 .71943(15) .39376(15) .38453(15) .0454(9) Uani ? ? C2111 .7787(6) .4244(5) .2992(6) .048(4) Uani ? ? C2112 .7172(7) .4061(6) .1978(7) .063(4) Uani ? ? C2113 .7590(9) .4317(8) .1308(7) .081(5) Uani ? ? C2114 .8621(9) .4747(7) .1648(8) .074(5) Uani ? ? C2115 .9239(7) .4920(7) .2637(8) .079(5) Uani ? ? C2116 .8829(6) .4678(7) .3315(6) .067(4) Uani ? ? C2121 .7565(6) .5136(5) .4542(6) .046(3) Uani ? ? C2122 .6844(7) .5491(6) .4339(7) .066(5) Uani ? ? C2123 .7128(9) .6416(8) .4879(10) .094(7) Uani ? ? C2124 .8091(11) .6943(8) .5574(9) .094(6) Uani ? ? C2125 .8821(9) .6607(7) .5776(8) .095(6) Uani ? ? C2126 .8550(7) .5699(7) .5271(7) .077(5) Uani ? ? C2131 .7871(5) .3380(5) .4770(6) .047(4) Uani ? ? C2132 .7813(6) .3356(6) .5681(7) .061(4) Uani ? ? C2133 .8189(8) .2817(8) .6357(7) .080(5) Uani ? ? C2134 .8609(9) .2262(8) .6135(9) .090(6) Uani ? ? C2135 .8681(9) .2286(8) .5246(9) .098(6) Uani ? ? C2136 .8326(8) .2824(8) .4564(7) .078(5) Uani ? ? H113 .36616 .86811 .08219 .06350 Uiso ? ? H114 .17859 .77903 .02615 .07290 Uiso ? ? H115 .14459 .61509 .07519 .06410 Uiso ? ? H123 .59895 .59520 .15873 .09590 Uiso ? ? H124 .46771 .42451 .06471 .10170 Uiso ? ? H125 .30531 .40347 .07082 .07320 Uiso ? ? H133 .49306 .58719 .51350 .07240 Uiso ? ? H134 .49441 .75453 .50654 .06130 Uiso ? ? H135 .39192 .75302 .32549 .05940 Uiso ? ? H143 .00778 .34134 -.00142 .06840 Uiso ? ? H144 .01227 .36258 .16830 .08170 Uiso ? ? H145 .19217 .48439 .28323 .07820 Uiso ? ? H1112 .63844 .85136 .44460 .07990 Uiso ? ? H1113 .70603 .89506 .61837 .10620 Uiso ? ? H1114 .88035 .98864 .71475 .09010 Uiso ? ? H1115 .98739 1.04479 .63682 .07490 Uiso ? ? H1116 .91896 1.00494 .46175 .06750 Uiso ? ? H1122 .61049 1.01442 .23373 .06930 Uiso ? ? H1123 .65054 1.16920 .18547 .09460 Uiso ? ? H1124 .79986 1.25475 .17514 .09080 Uiso ? ? H1125 .92072 1.19131 .21827 .08620 Uiso ? ? H1126 .88795 1.03869 .27323 .06800 Uiso ? ? H1132 .75144 .87552 .13005 .07860 Uiso ? ? H1133 .81742 .78399 .07492 .10940 Uiso ? ? H1134 .88440 .68881 .17836 .12040 Uiso ? ? H1135 .88855 .68561 .33687 .11390 Uiso ? ? H1136 .82363 .77836 .39253 .09510 Uiso ? ? H213 .48789 .08709 -.02530 .07610 Uiso ? ? H214 .50023 .25900 -.00698 .07510 Uiso ? ? H215 .40358 .25784 .08805 .07680 Uiso ? ? H223 .60186 .09862 .42981 .08240 Uiso ? ? H224 .47355 -.07256 .41070 .09430 Uiso ? ? H225 .31113 -.09335 .26355 .07730 Uiso ? ? H233 .37154 .37135 .30331 .06730 Uiso ? ? H234 .18390 .28440 .19715 .07330 Uiso ? ? H235 .15091 .11961 .11816 .06050 Uiso ? ? H243 .01072 -.15360 .07950 .09320 Uiso ? ? H244 .01442 -.13539 -.08652 .07780 Uiso ? ? H245 .19312 -.01194 -.04657 .06160 Uiso ? ? H2112 .64434 .37512 .17307 .07690 Uiso ? ? H2113 .71537 .41932 .06051 .10590 Uiso ? ? H2114 .89076 .49251 .11827 .10390 Uiso ? ? H2115 .99645 .52132 .28709 .09350 Uiso ? ? H2116 .92759 .48134 .40193 .07720 Uiso ? ? H2122 .61574 .51163 .38353 .08430 Uiso ? ? H2123 .66341 .66644 .47513 .13890 Uiso ? ? H2124 .82759 .75663 .59349 .12540 Uiso ? ? H2125 .95119 .69989 .62615 .10030 Uiso ? ? H2126 .90526 .54509 .54273 .08510 Uiso ? ? H2132 .75037 .37223 .58430 .08050 Uiso ? ? H2133 .81568 .28326 .69861 .09760 Uiso ? ? H2134 .88461 .18692 .65890 .11120 Uiso ? ? H2135 .89890 .19159 .50959 .13500 Uiso ? ? H2136 .83889 .28196 .39502 .10220 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 .0377(4) .0461(4) .0674(5) .0053(3) .0208(3) -.0030(3) B1 .043(5) .031(5) .046(6) .017(4) .019(4) .008(4) N111 .037(3) .031(3) .050(4) .014(3) .021(3) .008(3) N112 .043(4) .032(4) .056(4) .015(3) .023(3) .011(3) C113 .054(5) .032(4) .066(6) .016(4) .030(4) .011(4) C114 .050(5) .046(5) .080(6) .027(4) .028(5) .013(5) C115 .036(5) .045(5) .071(6) .018(4) .021(4) .005(4) N121 .045(4) .033(4) .050(4) .017(3) .025(3) .007(3) N122 .044(4) .045(4) .092(6) .017(3) .034(4) -.005(4) C123 .068(6) .058(6) .107(8) .032(5) .058(6) .020(6) C124 .092(7) .050(6) .104(8) .034(5) .067(7) .009(5) C125 .073(6) .034(5) .067(6) .019(4) .039(5) -.000(4) N131 .047(4) .034(4) .043(4) .018(3) .018(3) .005(3) N132 .078(5) .053(5) .046(5) .030(4) .010(4) .007(4) C133 .064(6) .066(6) .045(6) .022(5) .018(5) .010(5) C134 .055(5) .055(6) .036(5) .010(4) .021(4) -.010(4) C135 .051(5) .029(4) .064(6) .012(4) .027(4) -.000(4) N141 .041(4) .030(3) .055(4) .009(3) .023(3) .005(3) N142 .050(4) .041(4) .051(4) .008(3) .013(4) -.000(3) C143 .037(5) .038(5) .089(7) .003(4) .013(5) -.001(5) C144 .048(5) .044(5) .105(8) .009(4) .043(6) .008(5) C145 .067(6) .042(5) .077(6) .023(5) .051(5) .016(4) P1 .0352(11) .0378(12) .0517(14) .0112(9) .0180(10) .0039(10) C1111 .050(5) .040(5) .047(5) .023(4) .024(4) .012(4) C1112 .059(6) .063(6) .069(7) .018(5) .029(5) .010(5) C1113 .094(8) .085(8) .076(8) .038(7) .056(7) .023(6) C1114 .096(8) .063(6) .058(6) .040(6) .037(6) .008(5) C1115 .061(6) .067(6) .050(6) .022(5) .017(5) .001(5) C1116 .043(5) .061(6) .060(6) .016(4) .022(4) .004(5) C1121 .043(4) .038(4) .036(4) .015(4) .010(4) -.001(3) C1122 .054(5) .053(6) .059(6) .023(5) .012(4) -.004(4) C1123 .105(9) .054(7) .069(7) .046(6) .009(6) -.002(5) C1124 .108(9) .044(6) .066(7) .030(6) .031(7) .006(5) C1125 .093(8) .044(6) .070(7) .008(5) .047(6) .004(5) C1126 .059(5) .045(5) .059(6) .014(4) .027(5) .001(4) C1131 .034(4) .026(4) .059(5) .010(3) .019(4) .009(4) C1132 .073(6) .052(5) .065(6) .037(5) .031(5) .012(5) C1133 .094(8) .078(7) .090(8) .042(6) .055(7) .011(6) C1134 .086(8) .066(7) .136(10) .047(6) .065(8) .015(7) C1135 .090(8) .072(7) .111(9) .054(6) .054(7) .042(6) C1136 .068(6) .067(6) .085(7) .039(5) .046(6) .028(5) Ag2 .0399(4) .0480(4) .0699(5) .0091(3) .0168(3) -.0033(3) B2 .042(5) .026(4) .046(5) .014(4) .020(4) -.004(4) N211 .033(3) .031(3) .046(4) .011(3) .013(3) -.004(3) N212 .037(3) .034(4) .045(4) .013(3) .013(3) -.006(3) C213 .065(6) .039(5) .057(5) .031(4) .025(5) .002(4) C214 .053(5) .052(5) .073(6) .031(5) .023(5) .001(5) C215 .036(5) .048(5) .060(5) .014(4) .008(4) -.003(4) N221 .051(4) .036(4) .045(4) .018(3) .022(3) -.001(3) N222 .051(4) .048(4) .063(5) .023(4) .012(4) .010(4) C223 .071(6) .066(7) .060(6) .038(6) .011(5) -.001(5) C224 .118(9) .057(6) .052(6) .050(6) .020(6) .015(5) C225 .097(7) .032(5) .055(6) .021(5) .034(5) .009(4) N231 .043(4) .033(4) .049(4) .017(3) .022(3) -.001(3) N232 .086(6) .046(4) .099(6) .032(4) .062(5) .013(4) C233 .055(5) .070(7) .059(6) .021(5) .034(5) .001(5) C234 .079(6) .043(5) .059(6) .010(4) .048(5) .014(4) C235 .080(6) .034(5) .072(6) .015(4) .049(5) .011(4) N241 .049(4) .031(4) .057(5) .012(3) .028(4) -.002(3) N242 .064(5) .048(5) .085(6) .004(4) .049(5) -.004(4) C243 .058(6) .047(6) .119(9) .004(5) .051(7) -.018(6) C244 .046(6) .054(6) .086(7) .015(5) .010(5) -.017(5) C245 .056(5) .044(5) .049(5) .017(4) .016(4) -.007(4) P2 .0385(12) .0410(12) .0493(14) .0154(10) .0146(10) -.0004(10) C2111 .060(5) .039(5) .049(5) .027(4) .024(4) .006(4) C2112 .066(6) .069(6) .049(6) .034(5) .018(5) .008(5) C2113 .111(9) .099(8) .046(6) .063(8) .030(6) .011(6) C2114 .104(9) .060(6) .086(8) .041(6) .060(7) .025(6) C2115 .063(6) .076(7) .086(8) .014(5) .038(6) .002(6) C2116 .044(5) .085(7) .055(6) .011(5) .023(5) -.005(5) C2121 .048(5) .040(5) .050(5) .017(4) .024(4) .005(4) C2122 .063(6) .046(5) .103(8) .025(5) .049(6) .017(5) C2123 .110(9) .060(7) .161(12) .043(7) .098(9) .027(7) C2124 .143(12) .059(7) .100(9) .036(8) .082(9) .007(6) C2125 .112(9) .054(7) .074(7) .021(6) .015(7) -.017(5) C2126 .072(7) .064(6) .069(6) .025(5) .011(5) -.013(5) C2131 .043(5) .039(5) .052(5) .016(4) .017(4) -.001(4) C2132 .063(6) .055(6) .076(7) .033(5) .034(5) .019(5) C2133 .085(7) .077(7) .072(7) .032(6) .033(6) .021(6) C2134 .101(9) .076(8) .090(9) .055(7) .024(7) .030(7) C2135 .134(10) .101(9) .088(8) .089(8) .036(8) .018(7) C2136 .093(8) .089(8) .066(7) .062(7) .025(6) .005(6) _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 noref #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 6534 #ActaC _refine_ls_number_parameters 739 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .088 #ActaC _refine_ls_R_factor_obs .062 #ActaC _refine_ls_wR_factor_all .069 #ActaC _refine_ls_wR_factor_obs .066 #ActaC _refine_ls_goodness_of_fit_all 2.268 #ActaC _refine_ls_goodness_of_fit_obs 2.756 #ActaC _refine_ls_shift/esd_max .029 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.793 #ActaC _refine_diff_density_max 2.05 #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 N112 2.205(6) . . ? Ag1 N122 2.296(7) . . ? Ag1 P1 2.331(2) . . ? B1 N111 1.533(12) . . ? B1 N121 1.526(15) . . ? B1 N131 1.541(10) . . ? B1 N141 1.536(9) . . ? N111 N112 1.381(8) . . ? N111 C115 1.355(11) . . ? N112 C113 1.317(12) . . ? C113 C114 1.363(12) . . ? C113 H113 .954(8) . . ? C114 C115 1.341(12) . . ? C114 H114 .953(10) . . ? C115 H115 .953(7) . . ? N121 N122 1.346(8) . . ? N121 C125 1.347(11) . . ? N122 C123 1.322(16) . . ? C123 C124 1.373(11) . . ? C123 H123 .951(10) . . ? C124 C125 1.366(18) . . ? C124 H124 .952(13) . . ? C125 H125 .953(7) . . ? N131 N132 1.345(10) . . ? N131 C135 1.338(11) . . ? N132 C133 1.303(11) . . ? C133 C134 1.379(15) . . ? C133 H133 .954(9) . . ? C134 C135 1.348(11) . . ? C134 H134 .954(8) . . ? C135 H135 .956(9) . . ? N141 N142 1.364(8) . . ? N141 C145 1.349(14) . . ? N142 C143 1.317(12) . . ? C143 C144 1.382(17) . . ? C143 H143 .953(7) . . ? C144 C145 1.358(10) . . ? C144 H144 .952(11) . . ? C145 H145 .955(9) . . ? P1 C1111 1.812(8) . . ? P1 C1121 1.801(8) . . ? P1 C1131 1.821(10) . . ? C1111 C1112 1.360(15) . . ? C1111 C1116 1.376(9) . . ? C1112 C1113 1.375(15) . . ? C1112 H1112 .953(8) . . ? C1113 C1114 1.360(13) . . ? C1113 H1113 .951(14) . . ? C1114 C1115 1.356(17) . . ? C1114 H1114 .952(9) . . ? C1115 C1116 1.381(13) . . ? C1115 H1115 .953(8) . . ? C1116 H1116 .955(11) . . ? C1121 C1122 1.394(15) . . ? C1121 C1126 1.384(13) . . ? C1122 C1123 1.398(14) . . ? C1122 H1122 .953(9) . . ? C1123 C1124 1.33(2) . . ? C1123 H1123 .951(15) . . ? C1124 C1125 1.37(2) . . ? C1124 H1124 .952(10) . . ? C1125 C1126 1.404(13) . . ? C1125 H1125 .953(12) . . ? C1126 H1126 .954(11) . . ? C1131 C1132 1.383(14) . . ? C1131 C1136 1.354(13) . . ? C1132 C1133 1.38(2) . . ? C1132 H1132 .953(10) . . ? C1133 C1134 1.366(17) . . ? C1133 H1133 .949(12) . . ? C1134 C1135 1.37(2) . . ? C1134 H1134 .949(15) . . ? C1135 C1136 1.39(2) . . ? C1135 H1135 .949(12) . . ? C1136 H1136 .952(11) . . ? Ag2 N212 2.217(7) . . ? Ag2 N222 2.314(7) . . ? Ag2 P2 2.335(2) . . ? B2 N211 1.550(13) . . ? B2 N221 1.524(11) . . ? B2 N231 1.525(13) . . ? B2 N241 1.539(8) . . ? N211 N212 1.374(6) . . ? N211 C215 1.336(12) . . ? N212 C213 1.321(14) . . ? C213 C214 1.355(11) . . ? C213 H233 .953(7) . . ? C214 C215 1.360(14) . . ? C214 H234 .953(11) . . ? C215 H235 .953(6) . . ? N221 N222 1.350(7) . . ? N221 C225 1.345(11) . . ? N222 C223 1.304(13) . . ? C223 C224 1.363(13) . . ? C223 H223 .954(8) . . ? C224 C225 1.359(14) . . ? C224 H224 .952(11) . . ? C225 H225 .953(8) . . ? N231 N232 1.356(13) . . ? N231 C235 1.336(10) . . ? N232 C233 1.319(13) . . ? C233 C234 1.387(15) . . ? C233 H213 .953(12) . . ? C234 C235 1.323(17) . . ? C234 H214 .953(9) . . ? C235 H215 .953(11) . . ? N241 N242 1.357(12) . . ? N241 C245 1.334(10) . . ? N242 C243 1.330(10) . . ? C243 C244 1.373(18) . . ? C243 H243 .950(11) . . ? C244 C245 1.358(12) . . ? C244 H244 .952(8) . . ? C245 H245 .956(10) . . ? P2 C2111 1.815(11) . . ? P2 C2121 1.818(9) . . ? P2 C2131 1.795(9) . . ? C2111 C2112 1.366(11) . . ? C2111 C2116 1.371(12) . . ? C2112 C2113 1.375(18) . . ? C2112 H2112 .954(9) . . ? C2113 C2114 1.352(18) . . ? C2113 H2113 .951(9) . . ? C2114 C2115 1.339(14) . . ? C2114 H2114 .951(15) . . ? C2115 C2116 1.376(17) . . ? C2115 H2115 .953(10) . . ? C2116 H2116 .954(8) . . ? C2121 C2122 1.369(15) . . ? C2121 C2126 1.376(10) . . ? C2122 C2123 1.405(16) . . ? C2122 H2122 .953(7) . . ? C2123 C2124 1.330(15) . . ? C2123 H2123 .947(16) . . ? C2124 C2125 1.36(2) . . ? C2124 H2124 .948(13) . . ? C2125 C2126 1.367(16) . . ? C2125 H2125 .952(9) . . ? C2126 H2126 .953(13) . . ? C2131 C2132 1.383(15) . . ? C2131 C2136 1.401(18) . . ? C2132 C2133 1.377(15) . . ? C2132 H2132 .953(12) . . ? C2133 C2134 1.36(2) . . ? C2133 H2133 .952(12) . . ? C2134 C2135 1.36(2) . . ? C2134 H2134 .951(13) . . ? C2135 C2136 1.369(17) . . ? C2135 H2135 .947(17) . . ? C2136 H2136 .952(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 Ag1 B1 3.386(8) . . ? Ag1 N111 3.140(6) . . ? Ag1 C113 3.249(9) . . ? Ag1 N121 3.201(5) . . ? Ag1 C123 3.283(11) . . ? Ag1 N131 3.344(7) . . ? Ag1 N132 4.154(8) . . ? Ag1 C135 3.268(10) . . ? Ag1 C1111 3.502(6) . . ? Ag1 C1112 3.580(9) . . ? Ag1 C1121 3.544(7) . . ? Ag1 C1122 3.737(9) . . ? Ag1 C1131 3.345(8) . . ? Ag1 C1132 3.921(12) . . ? Ag1 H113 3.4632(13) . . ? Ag1 H123 3.4755(16) . . ? Ag1 H135 3.1767(14) . . ? Ag1 H1112 2.9659(18) . . ? Ag1 H1122 3.238(2) . . ? B1 N112 2.559(11) . . ? B1 C115 2.610(14) . . ? B1 N122 2.473(14) . . ? B1 C125 2.623(16) . . ? B1 N132 2.515(11) . . ? B1 C135 2.594(12) . . ? B1 N142 2.509(8) . . ? B1 C145 2.600(14) . . ? N111 C113 2.157(10) . . ? N111 C114 2.192(12) . . ? N111 N121 2.532(11) . . ? N111 N122 3.121(11) . . ? N111 N131 2.500(8) . . ? N111 C135 2.898(10) . . ? N111 N141 2.465(8) . . ? N111 N142 3.031(8) . . ? N111 H115 2.060(6) . . ? N111 H135 2.671(6) . . ? N112 C114 2.210(12) . . ? N112 C115 2.210(10) . . ? N112 N121 3.086(10) . . ? N112 N122 3.086(11) . . ? N112 N131 3.134(9) . . ? N112 C135 3.137(11) . . ? N112 H113 2.016(7) . . ? N112 H135 2.691(7) . . ? C113 C115 2.161(10) . . ? C113 H114 2.080(9) . . ? C114 H113 2.059(8) . . ? C114 H115 2.048(8) . . ? C115 N141 2.875(11) . . ? C115 N142 3.112(11) . . ? C115 H114 2.060(9) . . ? N121 C123 2.147(14) . . ? N121 C124 2.190(16) . . ? N121 N131 2.493(11) . . ? N121 N132 2.980(11) . . ? N121 N141 2.526(10) . . ? N121 N142 3.033(9) . . ? N121 H125 2.059(5) . . ? N122 C124 2.209(13) . . ? N122 C125 2.198(8) . . ? N122 N131 2.910(12) . . ? N122 N132 3.314(12) . . ? N122 H123 2.023(9) . . ? C123 C125 2.184(12) . . ? C123 H124 2.091(10) . . ? C124 H123 2.071(8) . . ? C124 H125 2.075(11) . . ? C125 N141 3.008(15) . . ? C125 N142 3.060(14) . . ? C125 H124 2.083(12) . . ? N131 C133 2.115(10) . . ? N131 C134 2.166(9) . . ? N131 N141 2.510(6) . . ? N131 C145 2.944(9) . . ? N131 H135 2.053(7) . . ? N131 H145 2.728(6) . . ? N132 C134 2.209(12) . . ? N132 C135 2.201(12) . . ? N132 N141 3.115(8) . . ? N132 H133 2.005(7) . . ? C133 C135 2.168(13) . . ? C133 H134 2.100(11) . . ? C134 H133 2.075(10) . . ? C134 H135 2.063(8) . . ? C135 H134 2.070(8) . . ? N141 C143 2.121(8) . . ? N141 C144 2.195(12) . . ? N141 H115 2.647(7) . . ? N141 H125 2.828(8) . . ? N141 H145 2.058(8) . . ? N142 C144 2.247(15) . . ? N142 C145 2.224(13) . . ? N142 H115 2.708(8) . . ? N142 H125 2.576(9) . . ? N142 H143 2.008(6) . . ? C143 C145 2.160(12) . . ? C143 H144 2.105(12) . . ? C144 H143 2.068(11) . . ? C144 H145 2.067(8) . . ? C145 H144 2.083(8) . . ? P1 C1112 2.741(12) . . ? P1 C1116 2.812(7) . . ? P1 C1122 2.745(10) . . ? P1 C1126 2.819(9) . . ? P1 C1132 2.757(13) . . ? P1 C1136 2.779(12) . . ? P1 H1112 2.807(3) . . ? P1 H1116 2.918(2) . . ? P1 H1122 2.824(3) . . ? P1 H1126 2.939(2) . . ? P1 H1132 2.831(3) . . ? P1 H1136 2.879(3) . . ? C1111 C1113 2.382(17) . . ? C1111 C1114 2.766(12) . . ? C1111 C1115 2.403(9) . . ? C1111 C1121 2.858(11) . . ? C1111 C1131 2.909(14) . . ? C1111 H1112 2.008(9) . . ? C1111 H1116 2.022(8) . . ? C1112 C1114 2.374(11) . . ? C1112 C1115 2.729(11) . . ? C1112 C1116 2.343(13) . . ? C1112 H1113 2.024(12) . . ? C1113 C1115 2.349(16) . . ? C1113 C1116 2.713(18) . . ? C1113 H1112 2.022(9) . . ? C1113 H1114 2.014(9) . . ? C1114 C1116 2.366(16) . . ? C1114 H1113 2.009(12) . . ? C1114 H1115 2.012(12) . . ? C1115 H1114 2.010(11) . . ? C1115 H1116 2.028(11) . . ? C1116 H1115 2.035(7) . . ? C1121 C1123 2.408(16) . . ? C1121 C1124 2.793(13) . . ? C1121 C1125 2.422(12) . . ? C1121 C1131 2.892(12) . . ? C1121 H1122 2.048(9) . . ? C1121 H1126 2.032(9) . . ? C1122 C1124 2.391(14) . . ? C1122 C1125 2.756(15) . . ? C1122 C1126 2.382(15) . . ? C1122 H1123 2.035(10) . . ? C1123 C1125 2.33(2) . . ? C1123 C1126 2.729(18) . . ? C1123 H1122 2.052(11) . . ? C1123 H1124 1.986(11) . . ? C1124 C1126 2.401(16) . . ? C1124 H1123 1.973(16) . . ? C1124 H1125 2.022(16) . . ? C1125 H1124 2.024(12) . . ? C1125 H1126 2.052(11) . . ? C1126 H1125 2.053(9) . . ? C1131 C1133 2.400(17) . . ? C1131 C1134 2.755(18) . . ? C1131 C1135 2.384(16) . . ? C1131 H1132 2.032(9) . . ? C1131 H1136 2.006(8) . . ? C1132 C1134 2.376(17) . . ? C1132 C1135 2.744(15) . . ? C1132 C1136 2.366(14) . . ? C1132 H1133 2.036(12) . . ? C1133 C1135 2.375(16) . . ? C1133 C1136 2.751(17) . . ? C1133 H1132 2.034(14) . . ? C1133 H1134 2.015(13) . . ? C1134 C1136 2.39(2) . . ? C1134 H1133 2.017(13) . . ? C1134 H1135 2.021(14) . . ? C1135 H1134 2.014(15) . . ? C1135 H1136 2.041(15) . . ? C1136 H1135 2.043(12) . . ? Ag2 B2 3.391(6) . . ? Ag2 N211 3.145(5) . . ? Ag2 C213 3.266(11) . . ? Ag2 N221 3.217(6) . . ? Ag2 C223 3.296(11) . . ? Ag2 N231 3.346(5) . . ? Ag2 C234 3.990(10) . . ? Ag2 C235 3.208(8) . . ? Ag2 C2111 3.523(9) . . ? Ag2 C2112 3.639(11) . . ? Ag2 C2121 3.566(6) . . ? Ag2 C2122 3.731(9) . . ? Ag2 C2131 3.340(7) . . ? Ag2 C2132 3.885(8) . . ? Ag2 H133 3.6382(16) . 2_666 ? Ag2 H134 3.0183(17) . 2_666 ? Ag2 H215 3.0518(17) . . ? Ag2 H223 3.4771(16) . . ? Ag2 H233 3.4749(14) . . ? Ag2 H2112 3.0551(14) . . ? Ag2 H2122 3.196(2) . . ? B2 N212 2.567(11) . . ? B2 C215 2.608(16) . . ? B2 N222 2.477(10) . . ? B2 C225 2.628(13) . . ? B2 N232 2.503(16) . . ? B2 C235 2.594(14) . . ? B2 N242 2.515(11) . . ? B2 C245 2.584(9) . . ? N211 C213 2.149(11) . . ? N211 C214 2.206(14) . . ? N211 N221 2.539(10) . . ? N211 N222 3.126(10) . . ? N211 N231 2.500(11) . . ? N211 C235 2.917(14) . . ? N211 N241 2.470(8) . . ? N211 N242 3.045(8) . . ? N211 H215 2.680(7) . . ? N211 H235 2.038(6) . . ? N212 C214 2.221(12) . . ? N212 C215 2.191(8) . . ? N212 N221 3.088(10) . . ? N212 N222 3.088(11) . . ? N212 N231 3.137(10) . . ? N212 C235 3.142(14) . . ? N212 H215 2.663(7) . . ? N212 H233 2.014(7) . . ? C213 C215 2.144(9) . . ? C213 H234 2.081(9) . . ? C214 H233 2.046(6) . . ? C214 H235 2.061(8) . . ? C215 N241 2.867(12) . . ? C215 N242 3.135(12) . . ? C215 H234 2.086(10) . . ? N221 C223 2.132(10) . . ? N221 C224 2.200(13) . . ? N221 N231 2.493(9) . . ? N221 N232 3.005(12) . . ? N221 N241 2.522(8) . . ? N221 N242 3.019(9) . . ? N221 H225 2.052(6) . . ? N222 C224 2.208(13) . . ? N222 C225 2.184(10) . . ? N222 N231 2.929(9) . . ? N222 N232 3.382(11) . . ? N222 H223 2.002(7) . . ? C223 C225 2.150(11) . . ? C223 H224 2.088(10) . . ? C224 H223 2.056(9) . . ? C224 H225 2.065(10) . . ? C225 N241 3.016(11) . . ? C225 N242 3.056(13) . . ? C225 H224 2.084(9) . . ? N231 C233 2.124(14) . . ? N231 C234 2.177(12) . . ? N231 N241 2.510(9) . . ? N231 C245 2.932(9) . . ? N231 H215 2.038(7) . . ? N231 H245 2.707(5) . . ? N232 C234 2.235(11) . . ? N232 C235 2.196(13) . . ? N232 N241 3.090(13) . . ? N232 H113 2.666(7) . 1_545 ? N232 H213 2.017(10) . . ? N232 H245 2.854(8) . . ? C233 C235 2.142(17) . . ? C233 H214 2.110(10) . . ? C234 H213 2.080(11) . . ? C234 H215 2.028(12) . . ? C235 H214 2.050(11) . . ? N241 C243 2.123(11) . . ? N241 C244 2.189(9) . . ? N241 H225 2.832(7) . . ? N241 H235 2.623(8) . . ? N241 H245 2.044(7) . . ? N242 C244 2.244(12) . . ? N242 C245 2.209(13) . . ? N242 H1114 2.695(10) . 2_666 ? N242 H225 2.571(8) . . ? N242 H235 2.730(8) . . ? N242 H243 2.020(6) . . ? C243 C245 2.153(17) . . ? C243 H244 2.097(13) . . ? C244 H243 2.059(12) . . ? C244 H245 2.066(10) . . ? C245 H244 2.083(7) . . ? P2 C2112 2.750(11) . . ? P2 C2116 2.811(11) . . ? P2 C2122 2.759(12) . . ? P2 C2126 2.801(8) . . ? P2 C2132 2.750(10) . . ? P2 C2136 2.816(13) . . ? P2 H2112 2.821(3) . . ? P2 H2116 2.917(3) . . ? P2 H2122 2.845(3) . . ? P2 H2126 2.893(2) . . ? P2 H2132 2.826(3) . . ? P2 H2136 2.946(3) . . ? C2111 C2113 2.384(14) . . ? C2111 C2114 2.754(18) . . ? C2111 C2115 2.389(16) . . ? C2111 C2121 2.863(15) . . ? C2111 C2131 2.902(12) . . ? C2111 H2112 2.016(7) . . ? C2111 H2116 2.019(7) . . ? C2112 C2114 2.363(19) . . ? C2112 C2115 2.713(14) . . ? C2112 C2116 2.344(10) . . ? C2112 H2113 2.025(11) . . ? C2113 C2115 2.332(13) . . ? C2113 C2116 2.711(12) . . ? C2113 H2112 2.023(14) . . ? C2113 H2114 2.004(14) . . ? C2114 C2116 2.354(16) . . ? C2114 H2113 2.003(11) . . ? C2114 H2115 1.991(10) . . ? C2115 H2114 1.993(12) . . ? C2115 H2116 2.026(13) . . ? C2116 H2115 2.027(11) . . ? C2121 C2123 2.395(19) . . ? C2121 C2124 2.745(15) . . ? C2121 C2125 2.390(10) . . ? C2121 C2131 2.853(13) . . ? C2121 H2122 2.026(9) . . ? C2121 H2126 2.021(8) . . ? C2122 C2124 2.372(12) . . ? C2122 C2125 2.744(12) . . ? C2122 C2126 2.363(14) . . ? C2122 H2123 2.051(11) . . ? C2123 C2125 2.347(19) . . ? C2123 C2126 2.72(2) . . ? C2123 H2122 2.057(10) . . ? C2123 H2124 1.979(10) . . ? C2124 C2126 2.36(2) . . ? C2124 H2123 1.979(15) . . ? C2124 H2125 2.021(17) . . ? C2125 H2124 2.004(15) . . ? C2125 H2126 2.015(14) . . ? C2126 H2125 2.022(8) . . ? C2131 C2133 2.412(14) . . ? C2131 C2134 2.802(15) . . ? C2131 C2135 2.399(18) . . ? C2131 H2132 2.025(10) . . ? C2131 H2136 2.051(11) . . ? C2132 C2134 2.381(18) . . ? C2132 C2135 2.71(2) . . ? C2132 C2136 2.371(19) . . ? C2132 H2133 2.026(10) . . ? C2133 C2135 2.34(2) . . ? C2133 C2136 2.741(17) . . ? C2133 H2132 2.021(13) . . ? C2133 H2134 2.024(14) . . ? C2134 C2136 2.394(17) . . ? C2134 H2133 2.011(16) . . ? C2134 H2135 1.998(16) . . ? C2135 H2134 2.022(14) . . ? C2135 H2136 2.020(13) . . ? C2136 H2135 2.006(13) . . ? H1112 H1113 2.3177(13) . . ? H1113 H1114 2.3096(11) . . ? H1114 H1115 2.3130(8) . . ? H1115 H1116 2.3291(13) . . ? H1122 H1123 2.3391(11) . . ? H1123 H1124 2.2652(9) . . ? H1124 H1125 2.3274(8) . . ? H1125 H1126 2.3538(11) . . ? H1132 H1133 2.3389(7) . . ? H1133 H1134 2.3147(8) . . ? H1134 H1135 2.3154(13) . . ? H1135 H1136 2.3433(7) . . ? H2112 H2113 2.3213(9) . . ? H2113 H2114 2.2994(11) . . ? H2114 H2115 2.2872(12) . . ? H2115 H2116 2.3244(9) . . ? H2122 H2123 2.3599(12) . . ? H2123 H2124 2.2692(10) . . ? H2124 H2125 2.3090(8) . . ? H2125 H2126 2.3165(12) . . ? H2132 H2133 2.3138(8) . . ? H2133 H2134 2.3225(8) . . ? H2134 H2135 2.3042(12) . . ? H2135 H2136 2.3012(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 N112 Ag1 N122 86.6(2) . . . ? N112 Ag1 P1 149.14(17) . . . ? N122 Ag1 P1 122.8(2) . . . ? N111 B1 N121 111.7(7) . . . ? N111 B1 N131 108.9(7) . . . ? N111 B1 N141 106.9(6) . . . ? N121 B1 N131 108.7(7) . . . ? N121 B1 N141 111.2(7) . . . ? N131 B1 N141 109.4(7) . . . ? B1 N111 N112 122.8(6) . . . ? B1 N111 C115 129.2(6) . . . ? N112 N111 C115 107.8(6) . . . ? Ag1 N112 N111 120.5(5) . . . ? Ag1 N112 C113 133.0(5) . . . ? N111 N112 C113 106.1(6) . . . ? N112 C113 C114 111.1(7) . . . ? N112 C113 H113 124.4(8) . . . ? C114 C113 H113 124.5(9) . . . ? C113 C114 C115 106.1(8) . . . ? C113 C114 H114 126.9(9) . . . ? C115 C114 H114 127.0(8) . . . ? N111 C115 C114 108.8(7) . . . ? N111 C115 H115 125.6(9) . . . ? C114 C115 H115 125.6(9) . . . ? B1 N121 N122 118.7(6) . . . ? B1 N121 C125 131.7(6) . . . ? N122 N121 C125 109.4(8) . . . ? Ag1 N122 N121 120.8(6) . . . ? Ag1 N122 C123 128.3(6) . . . ? N121 N122 C123 107.2(6) . . . ? N122 C123 C124 110.1(9) . . . ? N122 C123 H123 125.0(8) . . . ? C124 C123 H123 125.0(13) . . . ? C123 C124 C125 105.7(11) . . . ? C123 C124 H124 127.2(12) . . . ? C125 C124 H124 127.1(8) . . . ? N121 C125 C124 107.7(7) . . . ? N121 C125 H125 126.2(11) . . . ? C124 C125 H125 126.2(10) . . . ? B1 N131 N132 121.1(7) . . . ? B1 N131 C135 128.5(7) . . . ? N132 N131 C135 110.2(6) . . . ? N131 N132 C133 106.0(8) . . . ? N132 C133 C134 110.9(8) . . . ? N132 C133 H133 124.6(11) . . . ? C134 C133 H133 124.6(9) . . . ? C133 C134 C135 105.3(7) . . . ? C133 C134 H134 127.4(8) . . . ? C135 C134 H134 127.3(10) . . . ? N131 C135 C134 107.5(8) . . . ? N131 C135 H135 126.2(8) . . . ? C134 C135 H135 126.3(9) . . . ? B1 N141 N142 119.7(7) . . . ? B1 N141 C145 128.6(7) . . . ? N142 N141 C145 110.2(6) . . . ? N141 N142 C143 104.6(8) . . . ? N142 C143 C144 112.7(7) . . . ? N142 C143 H143 123.6(11) . . . ? C144 C143 H143 123.7(10) . . . ? C143 C144 C145 104.1(9) . . . ? C143 C144 H144 127.9(7) . . . ? C145 C144 H144 127.9(12) . . . ? N141 C145 C144 108.4(8) . . . ? N141 C145 H145 125.8(7) . . . ? C144 C145 H145 125.8(11) . . . ? Ag1 P1 C1111 114.8(3) . . . ? Ag1 P1 C1121 117.5(2) . . . ? Ag1 P1 C1131 106.7(2) . . . ? C1111 P1 C1121 104.6(3) . . . ? C1111 P1 C1131 106.4(4) . . . ? C1121 P1 C1131 106.0(4) . . . ? P1 C1111 C1112 118.8(5) . . . ? P1 C1111 C1116 123.3(8) . . . ? C1112 C1111 C1116 117.8(8) . . . ? C1111 C1112 C1113 121.1(8) . . . ? C1111 C1112 H1112 119.4(10) . . . ? C1113 C1112 H1112 119.5(12) . . . ? C1112 C1113 C1114 120.4(12) . . . ? C1112 C1113 H1113 119.9(9) . . . ? C1114 C1113 H1113 119.7(11) . . . ? C1113 C1114 C1115 119.7(9) . . . ? C1113 C1114 H1114 120.1(13) . . . ? C1115 C1114 H1114 120.1(9) . . . ? C1114 C1115 C1116 119.6(7) . . . ? C1114 C1115 H1115 120.2(9) . . . ? C1116 C1115 H1115 120.2(11) . . . ? C1111 C1116 C1115 121.3(10) . . . ? C1111 C1116 H1116 119.3(8) . . . ? C1115 C1116 H1116 119.4(7) . . . ? P1 C1121 C1122 117.9(6) . . . ? P1 C1121 C1126 124.0(7) . . . ? C1122 C1121 C1126 118.1(8) . . . ? C1121 C1122 C1123 119.3(10) . . . ? C1121 C1122 H1122 120.3(9) . . . ? C1123 C1122 H1122 120.4(11) . . . ? C1122 C1123 C1124 122.4(13) . . . ? C1122 C1123 H1123 118.9(12) . . . ? C1124 C1123 H1123 118.8(11) . . . ? C1123 C1124 C1125 119.6(10) . . . ? C1123 C1124 H1124 120.0(15) . . . ? C1125 C1124 H1124 120.4(13) . . . ? C1124 C1125 C1126 120.0(10) . . . ? C1124 C1125 H1125 120.0(10) . . . ? C1126 C1125 H1125 120.0(12) . . . ? C1121 C1126 C1125 120.6(10) . . . ? C1121 C1126 H1126 119.6(8) . . . ? C1125 C1126 H1126 119.8(10) . . . ? P1 C1131 C1132 118.1(7) . . . ? P1 C1131 C1136 121.5(8) . . . ? C1132 C1131 C1136 119.6(10) . . . ? C1131 C1132 C1133 120.3(9) . . . ? C1131 C1132 H1132 119.8(11) . . . ? C1133 C1132 H1132 119.9(11) . . . ? C1132 C1133 C1134 119.5(12) . . . ? C1132 C1133 H1133 120.4(12) . . . ? C1134 C1133 H1133 120.1(15) . . . ? C1133 C1134 C1135 120.5(14) . . . ? C1133 C1134 H1134 119.9(15) . . . ? C1135 C1134 H1134 119.6(12) . . . ? C1134 C1135 C1136 119.6(11) . . . ? C1134 C1135 H1135 120.2(14) . . . ? C1136 C1135 H1135 120.2(13) . . . ? C1131 C1136 C1135 120.4(10) . . . ? C1131 C1136 H1136 119.8(12) . . . ? C1135 C1136 H1136 119.7(11) . . . ? N212 Ag2 N222 85.9(3) . . . ? N212 Ag2 P2 150.16(18) . . . ? N222 Ag2 P2 122.0(2) . . . ? N211 B2 N221 111.4(7) . . . ? N211 B2 N231 108.8(6) . . . ? N211 B2 N241 106.2(7) . . . ? N221 B2 N231 109.7(8) . . . ? N221 B2 N241 110.8(6) . . . ? N231 B2 N241 110.0(6) . . . ? B2 N211 N212 122.7(6) . . . ? B2 N211 C215 129.1(5) . . . ? N212 N211 C215 107.9(7) . . . ? Ag2 N212 N211 120.5(6) . . . ? Ag2 N212 C213 133.2(4) . . . ? N211 N212 C213 105.8(6) . . . ? N212 C213 C214 112.1(7) . . . ? N212 C213 H233 123.9(8) . . . ? C214 C213 H233 123.9(11) . . . ? C213 C214 C215 104.3(9) . . . ? C213 C214 H234 127.8(9) . . . ? C215 C214 H234 127.9(7) . . . ? N211 C215 C214 109.8(6) . . . ? N211 C215 H235 125.0(10) . . . ? C214 C215 H235 125.1(10) . . . ? B2 N221 N222 118.9(6) . . . ? B2 N221 C225 132.6(6) . . . ? N222 N221 C225 108.3(6) . . . ? Ag2 N222 N221 120.5(6) . . . ? Ag2 N222 C223 129.1(5) . . . ? N221 N222 C223 106.9(6) . . . ? N222 C223 C224 111.7(8) . . . ? N222 C223 H223 124.2(9) . . . ? C224 C223 H223 124.1(11) . . . ? C223 C224 C225 104.3(9) . . . ? C223 C224 H224 127.9(10) . . . ? C225 C224 H224 127.8(9) . . . ? N221 C225 C224 108.9(7) . . . ? N221 C225 H225 125.6(9) . . . ? C224 C225 H225 125.5(9) . . . ? B2 N231 N232 120.5(7) . . . ? B2 N231 C235 130.0(9) . . . ? N232 N231 C235 109.3(8) . . . ? N231 N232 C233 105.1(8) . . . ? N232 C233 C234 111.3(10) . . . ? N232 C233 H213 124.3(10) . . . ? C234 C233 H213 124.4(10) . . . ? C233 C234 C235 104.4(8) . . . ? C233 C234 H214 127.8(12) . . . ? C235 C234 H214 127.8(11) . . . ? N231 C235 C234 109.8(9) . . . ? N231 C235 H215 124.9(11) . . . ? C234 C235 H215 125.2(9) . . . ? B2 N241 N242 120.4(7) . . . ? B2 N241 C245 128.0(7) . . . ? N242 N241 C245 110.4(6) . . . ? N241 N242 C243 104.4(8) . . . ? N242 C243 C244 112.3(10) . . . ? N242 C243 H243 123.9(13) . . . ? C244 C243 H243 123.8(9) . . . ? C243 C244 C245 104.1(7) . . . ? C243 C244 H244 127.9(10) . . . ? C245 C244 H244 128.0(12) . . . ? N241 C245 C244 108.8(9) . . . ? N241 C245 H245 125.6(7) . . . ? C244 C245 H245 125.6(8) . . . ? Ag2 P2 C2111 115.6(2) . . . ? Ag2 P2 C2121 117.8(3) . . . ? Ag2 P2 C2131 107.2(2) . . . ? C2111 P2 C2121 104.0(4) . . . ? C2111 P2 C2131 107.0(5) . . . ? C2121 P2 C2131 104.3(4) . . . ? P2 C2111 C2112 119.0(7) . . . ? P2 C2111 C2116 123.2(6) . . . ? C2112 C2111 C2116 117.8(10) . . . ? C2111 C2112 C2113 120.9(9) . . . ? C2111 C2112 H2112 119.6(11) . . . ? C2113 C2112 H2112 119.6(9) . . . ? C2112 C2113 C2114 120.1(9) . . . ? C2112 C2113 H2113 120.0(12) . . . ? C2114 C2113 H2113 119.9(13) . . . ? C2113 C2114 C2115 120.1(13) . . . ? C2113 C2114 H2114 119.9(10) . . . ? C2115 C2114 H2114 120.0(12) . . . ? C2114 C2115 C2116 120.3(10) . . . ? C2114 C2115 H2115 119.7(14) . . . ? C2116 C2115 H2115 120.0(10) . . . ? C2111 C2116 C2115 120.8(8) . . . ? C2111 C2116 H2116 119.5(10) . . . ? C2115 C2116 H2116 119.7(9) . . . ? P2 C2121 C2122 119.3(5) . . . ? P2 C2121 C2126 121.9(8) . . . ? C2122 C2121 C2126 118.8(9) . . . ? C2121 C2122 C2123 119.3(8) . . . ? C2121 C2122 H2122 120.4(10) . . . ? C2123 C2122 H2122 120.2(12) . . . ? C2122 C2123 C2124 120.2(14) . . . ? C2122 C2123 H2123 120.1(9) . . . ? C2124 C2123 H2123 119.7(13) . . . ? C2123 C2124 C2125 121.2(12) . . . ? C2123 C2124 H2124 119.6(18) . . . ? C2125 C2124 H2124 119.1(12) . . . ? C2124 C2125 C2126 119.2(9) . . . ? C2124 C2125 H2125 120.5(12) . . . ? C2126 C2125 H2125 120.3(14) . . . ? C2121 C2126 C2125 121.2(11) . . . ? C2121 C2126 H2126 119.3(10) . . . ? C2125 C2126 H2126 119.5(8) . . . ? P2 C2131 C2132 119.3(8) . . . ? P2 C2131 C2136 123.2(7) . . . ? C2132 C2131 C2136 116.8(9) . . . ? C2131 C2132 C2133 121.8(11) . . . ? C2131 C2132 H2132 119.0(9) . . . ? C2133 C2132 H2132 119.2(12) . . . ? C2132 C2133 C2134 120.7(12) . . . ? C2132 C2133 H2133 119.7(14) . . . ? C2134 C2133 H2133 119.6(12) . . . ? C2133 C2134 C2135 118.2(12) . . . ? C2133 C2134 H2134 121.0(14) . . . ? C2135 C2134 H2134 120.8(16) . . . ? C2134 C2135 C2136 122.4(15) . . . ? C2134 C2135 H2135 118.6(13) . . . ? C2136 C2135 H2135 118.9(14) . . . ? C2131 C2136 C2135 120.1(12) . . . ? C2131 C2136 H2136 120.1(11) . . . ? C2135 C2136 H2136 119.9(14) . . . ? 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 18 _reflns_limit_k_min -17 _reflns_limit_k_max 16 _reflns_limit_l_min -17 _reflns_limit_l_max 15 _reflns_number_total .101080+05 #ActaC _reflns_number_observed 6534 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 13.452 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cpzo _audit_creation_date 98-03-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(pyrazolyl)borate:tri(o-tolylphosphine)(1:1) ; #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C33_H39_Ag_B_N8_O3_P _chemical_formula_weight 745.40 #ActaC _chemical_melting_point 191-193 #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 14.513(3) #ActaC _cell_length_b 14.513(3) #ActaC _cell_length_c 30.733(6) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 90.00000 #ActaC _cell_angle_gamma 120.0000 #ActaC _cell_volume 5606(3) #ActaC _cell_formula_units_Z 6 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 5 #ActaC _cell_measurement_theta_min 18.1 #ActaC _cell_measurement_theta_max 19.8 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting trigonal #ActaC _symmetry_space_group_name_H-M r_-3:h #ActaC _symmetry_space_group_name_Hall -r_3 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -y,+x-y,+z -x+y,-x,+z -x,-y,-z +y,-x+y,-z +x-y,+x,-z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.50 #ActaC _exptl_crystal_size_mid 0.48 #ActaC _exptl_crystal_size_min 0.38 #ActaC _exptl_crystal_density_diffrn 1.325 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2304 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.62 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.75 #ActaC _exptl_absorpt_correction_T_max 0.83 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source Molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 4 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3660sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 0 0 27 0 0 -27 12 0 0 -12 0 0 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 19.14 _diffrn_reflns_number 7551 #ActaC _diffrn_reflns_av_R_equivalents .026 #ActaC _diffrn_reflns_av_sigmaI/netI .024 #ActaC _diffrn_reflns_limit_h_min -17 #ActaC _diffrn_reflns_limit_h_max 5 #ActaC _diffrn_reflns_limit_k_min -19 #ActaC _diffrn_reflns_limit_k_max 14 #ActaC _diffrn_reflns_limit_l_min -43 #ActaC _diffrn_reflns_limit_l_max 43 #ActaC _diffrn_reflns_theta_min 1.75 #ActaC _diffrn_reflns_theta_max 29.97 #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 ? 0 198 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 234 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 6 -1.085 1.101 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 B ? 0 6 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 48 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 18 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 6 .09 .095 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 .66667 .33333 .518937(15) .0593(3) Uani ? ? B .66663 .33337 .6278(3) .127(7) Uani ? ? N12 .7441(4) .2708(4) .56988(14) .091(3) Uani ? ? N11 .7425(4) .2958(4) .61199(13) .094(3) Uani ? ? C13 .8175(4) .2451(4) .5666(2) .097(3) Uani ? ? C14 .8635(5) .2525(6) .6061(3) .134(6) Uani ? ? C15 .8137(6) .2833(6) .6335(2) .127(5) Uani ? ? N21 .7136(8) .3368(11) .6768(3) .074(3) Uiso ? ? N22 .8018(14) .4193(13) .6965(5) .115(5) Uiso ? ? C23 .822(2) .387(2) .7425(8) .150(8) Uiso ? ? C24 .738(2) .286(2) .7408(8) .140(7) Uiso ? ? C25 .6742(15) .2521(15) .7034(6) .089(5) Uiso ? ? P .66660 .33330 .44187(5) .0446(6) Uani ? ? C111 .6444(3) .4353(3) .41747(11) .0477(16) Uani ? ? C112 .5611(3) .4508(3) .43222(12) .0560(19) Uani ? ? C1121 .4825(4) .3812(4) .46594(16) .080(3) Uani ? ? C113 .5504(4) .5324(4) .41369(15) .071(2) Uani ? ? C114 .6179(4) .5964(4) .38182(16) .080(3) Uani ? ? C115 .6978(4) .5809(3) .36699(14) .074(2) Uani ? ? C116 .7120(3) .5006(3) .38461(12) .057(2) Uani ? ? O1 .2854(16) .4804(13) .1636(6) .262(13) Uani ? ? O2 .5471(18) .719(2) .1305(8) .322(10) Uiso ? ? H13 .83651 .22412 .54037 .11970 Uiso ? ? H14 .91929 .23849 .61265 .15990 Uiso ? ? H15 .82721 .29460 .66389 .13620 Uiso ? ? H23 .87346 .42396 .76434 .19660 Uiso ? ? H24 .72290 .23911 .76490 .17410 Uiso ? ? H25 .61524 .18340 .69805 .11050 Uiso ? ? H1121a .52033 .38116 .49183 .12780 Uiso ? ? H1121b .43620 .40773 .47272 .12780 Uiso ? ? H1121c .44212 .31075 .45499 .12780 Uiso ? ? H113 .49481 .54402 .42336 .09600 Uiso ? ? H114 .60919 .65211 .36998 .10610 Uiso ? ? H115 .74376 .62495 .34457 .09190 Uiso ? ? H116 .76781 .49024 .37428 .07210 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 .0677(3) .0677(3) .0426(3) .03386(14) .00000 .00000 B .169(8) .169(8) .042(5) .085(4) .00000 .00000 N12 .101(3) .109(3) .086(3) .068(3) -.018(2) .008(2) N11 .100(3) .106(3) .069(3) .047(3) -.025(2) .020(2) C13 .074(3) .078(3) .136(5) .037(3) -.018(3) .013(3) C14 .077(4) .110(5) .197(9) .033(4) -.050(5) .038(6) C15 .101(5) .106(5) .122(6) .012(4) -.053(4) .033(4) P .0456(5) .0456(5) .0425(8) .0228(3) .00000 .00000 C111 .052(2) .046(2) .0459(18) .0248(17) -.0025(16) -.0018(15) C112 .058(2) .059(2) .057(2) .034(2) .0003(18) -.0024(18) C1121 .073(3) .093(3) .088(3) .053(3) .020(3) .012(3) C113 .078(3) .068(3) .084(3) .049(3) -.001(2) -.002(2) C114 .101(4) .062(3) .092(3) .052(3) -.003(3) .010(2) C115 .090(3) .057(3) .074(3) .036(3) .009(2) .016(2) C116 .062(2) .054(2) .056(2) .030(2) .0051(18) .0039(18) O1 .280(18) .230(16) .255(17) .111(16) -.000(13) .057(14) _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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 3492(611) #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 2329 #ActaC _refine_ls_number_parameters 152 #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 .051 #ActaC _refine_ls_wR_factor_all .061 #ActaC _refine_ls_wR_factor_obs .058 #ActaC _refine_ls_goodness_of_fit_all 2.153 #ActaC _refine_ls_goodness_of_fit_obs 2.583 #ActaC _refine_ls_shift/esd_max .055 #ActaC _refine_ls_shift/esd_mean .002 #ActaC _refine_diff_density_min -.349 #ActaC _refine_diff_density_max .465 #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 N12 2.358(6) . . ? Ag P 2.3687(16) . . ? Ag N12 2.358(8) . 2_655 ? Ag N12 2.358(7) . 3_665 ? B N11 1.531(7) . . ? B N21 1.642(14) . . ? B N11 1.530(10) . 2_655 ? B N21 1.641(17) . 2_655 ? B N11 1.530(8) . 3_665 ? B N21 1.642(14) . 3_665 ? N12 N11 1.348(6) . . ? N12 C13 1.295(10) . . ? N11 C15 1.314(11) . . ? C13 C14 1.365(12) . . ? C13 H13 .950(7) . . ? C14 C15 1.326(14) . . ? C14 H14 .949(9) . . ? C15 H15 .950(7) . . ? N21 N22 1.381(17) . . ? N21 C25 1.34(2) . . ? N21 N21 1.14(3) . 2_655 ? N21 C25 1.36(4) . 2_655 ? N21 N21 1.14(2) . 3_665 ? N21 N22 1.88(2) . 3_665 ? N22 C23 1.56(3) . . ? N22 H25 .206(15) . 2_655 ? N22 C25 .83(4) . 2_655 ? C23 C24 1.35(3) . . ? C23 H23 .95(2) . . ? C24 C25 1.40(3) . . ? C24 H24 .96(3) . . ? C25 H25 .949(15) . . ? P C111 1.826(5) . . ? P C111 1.825(5) . 2_655 ? P C111 1.827(8) . 3_665 ? C111 C112 1.410(7) . . ? C111 C116 1.397(5) . . ? C112 C1121 1.498(6) . . ? C112 C113 1.392(8) . . ? C1121 H1121a .966(5) . . ? C1121 H1121b .950(7) . . ? C1121 H1121c .950(5) . . ? C113 C114 1.368(6) . . ? C113 H113 .950(6) . . ? C114 C115 1.366(9) . . ? C114 H114 .950(6) . . ? C115 C116 1.390(8) . . ? C115 H115 .950(4) . . ? C116 H116 .950(5) . . ? O2 H23 1.18(3) 8_545 . ? 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 B 3.346(10) . . ? Ag N11 3.207(6) . 2_655 ? Ag N11 3.207(5) . 3_665 ? Ag N11 3.207(5) . . ? Ag C13 3.373(11) . 2_655 ? Ag C13 3.373(7) . . ? Ag C13 3.373(9) . 3_665 ? Ag C111 3.535(4) . . ? Ag C111 3.535(4) . 2_655 ? Ag C111 3.535(5) . 3_665 ? Ag C112 3.869(6) . 3_665 ? Ag C112 3.869(5) . . ? Ag C112 3.869(6) . 2_655 ? Ag C1121 3.483(6) . . ? Ag C1121 3.483(7) . 3_665 ? Ag C1121 3.483(10) . 2_655 ? Ag H13 3.5955(5) . . ? Ag H13 3.5957(7) . 3_665 ? Ag H13 3.5957(8) . 2_655 ? Ag H1121a 2.6758(6) . 2_655 ? Ag H1121a 2.6760(4) . . ? Ag H1121a 2.6758(4) . 3_665 ? Ag H1121c 3.6771(6) . 2_655 ? Ag H1121c 3.6772(5) . 3_665 ? Ag H1121c 3.6773(7) . . ? B N12 2.506(10) . 3_665 ? B N12 2.506(10) . 2_655 ? B N12 2.506(9) . . ? B C15 2.580(12) . 3_665 ? B C15 2.581(10) . . ? B C15 2.579(17) . 2_655 ? B N22 2.722(18) . . ? B N22 2.72(3) . 2_655 ? B N22 2.72(2) . 3_665 ? B C25 2.63(3) . 3_665 ? B C25 2.63(2) . 2_655 ? B C25 2.63(2) . . ? B H15 2.878(4) . 2_655 ? B H15 2.879(4) . . ? B H15 2.878(4) . 3_665 ? B H25 2.885(8) . 3_665 ? B H25 2.886(8) . . ? B H25 2.886(8) . 2_655 ? N12 N12 3.055(12) . 3_665 ? N12 N12 3.055(12) . 2_655 ? N12 N11 2.975(11) . 3_665 ? N12 N11 3.164(12) . 2_655 ? N12 C14 2.185(11) . . ? N12 C15 2.167(9) . . ? N12 H13 1.996(6) . . ? N11 N11 2.514(13) . 2_655 ? N11 N11 2.514(12) . 3_665 ? N11 C13 2.115(9) . . ? N11 C14 2.149(11) . . ? N11 N21 2.83(2) . 2_655 ? N11 N21 2.60(2) . 3_665 ? N11 N21 2.178(12) . . ? N11 N22 3.08(2) . 3_665 ? N11 N22 3.025(17) . . ? N11 C25 2.942(18) . . ? N11 C25 3.34(3) . 2_655 ? N11 H15 2.019(5) . . ? C13 C15 2.139(10) . . ? C13 H14 2.083(7) . . ? C14 H13 2.061(10) . . ? C14 H15 2.031(10) . . ? C15 N21 3.09(3) . 3_665 ? C15 N21 3.37(3) . 2_655 ? C15 N21 2.367(17) . . ? C15 N22 3.14(3) . 3_665 ? C15 N22 2.83(2) . . ? C15 C25 2.83(2) . . ? C15 C25 3.39(4) . 2_655 ? C15 H14 2.046(10) . . ? C15 H25 2.913(9) . 2_655 ? N21 N22 2.41(4) . 2_655 ? N21 C23 3.01(3) . 3_665 ? N21 C23 3.21(5) . 2_655 ? N21 C23 2.44(3) . . ? N21 C24 2.19(3) . . ? N21 C24 2.58(4) . 2_655 ? N21 C24 2.86(4) . 3_665 ? N21 C25 2.06(4) . 3_665 ? N21 H15 2.064(16) . . ? N21 H15 2.930(17) . 2_655 ? N21 H25 2.614(15) . 3_665 ? N21 H25 1.583(10) . 2_655 ? N21 H25 2.060(12) . . ? N22 N22 2.98(3) . 2_655 ? N22 N22 2.98(2) . 3_665 ? N22 C23 3.19(5) . 2_655 ? N22 C24 2.16(3) . . ? N22 C24 2.08(5) . 2_655 ? N22 C25 2.84(4) . 3_665 ? N22 C25 2.21(2) . . ? N22 O2 3.42(3) . 8_545 ? N22 H15 2.82(2) . 2_655 ? N22 H15 2.25(2) . . ? N22 H23 2.317(18) . . ? N22 H24 2.491(19) . 2_655 ? C23 C24 2.20(6) . 2_655 ? C23 C25 2.38(3) . . ? C23 C25 1.84(4) . 2_655 ? C23 O2 1.89(4) . 8_545 ? C23 H15 2.78(3) . . ? C23 H24 2.11(4) . 2_655 ? C23 H24 2.02(2) . . ? C23 H25 1.53(3) . 2_655 ? C24 C24 2.60(7) . 2_655 ? C24 C24 2.60(7) . 3_665 ? C24 C25 2.22(5) . 2_655 ? C24 C25 2.90(5) . 3_665 ? C24 O2 2.52(3) . 8_545 ? C24 O2 3.48(4) . 12 ? C24 H14 2.92(3) . 13_656 ? C24 H15 2.67(2) . . ? C24 H23 2.65(2) . 3_665 ? C24 H23 2.11(2) . . ? C24 H24 2.81(3) . 2_655 ? C24 H25 2.12(2) . . ? C24 H25 2.25(2) . 2_655 ? C25 C25 2.14(5) . 3_665 ? C25 C25 2.14(4) . 2_655 ? C25 O2 3.65(3) . 12 ? C25 H15 2.89(2) . 3_665 ? C25 H15 2.33(2) . . ? C25 H23 2.603(16) . 3_665 ? C25 H24 2.058(19) . . ? C25 H25 2.390(16) . 2_655 ? P C112 2.819(8) . 2_655 ? P C112 2.821(8) . 3_665 ? P C112 2.819(5) . . ? P C1121 3.167(7) . 3_665 ? P C1121 3.166(11) . 2_655 ? P C1121 3.166(6) . . ? P C113 4.102(6) . . ? P C113 4.103(10) . 3_665 ? P C113 4.102(8) . 2_655 ? P C115 4.097(5) . . ? P C115 4.096(5) . 2_655 ? P C115 4.097(10) . 3_665 ? P C116 2.798(4) . . ? P C116 2.798(8) . 3_665 ? P C116 2.797(4) . 2_655 ? P H1121a 2.9701(9) . . ? P H1121a 2.9703(9) . 2_655 ? P H1121a 2.9712(9) . 3_665 ? P H1121c 3.1340(6) . 2_655 ? P H1121c 3.1347(5) . 3_665 ? P H1121c 3.1333(7) . . ? P H116 2.8831(11) . 3_665 ? P H116 2.8833(11) . . ? P H116 2.8824(11) . 2_655 ? C111 C111 2.884(8) . 2_655 ? C111 C111 2.884(10) . 3_665 ? C111 C1121 2.551(6) . . ? C111 C113 2.406(8) . . ? C111 C114 2.778(8) . . ? C111 C115 2.416(6) . . ? C111 C116 3.029(7) . 2_655 ? C111 H1121a 2.769(3) . . ? C111 H1121c 2.812(3) . . ? C111 H116 2.519(3) . 2_655 ? C111 H116 2.044(4) . . ? C112 C114 2.409(6) . . ? C112 C115 2.788(5) . . ? C112 C116 2.423(6) . . ? C112 H1121a 2.032(4) . . ? C112 H1121b 2.023(4) . . ? C112 H1121c 2.023(3) . . ? C112 H113 2.033(5) . . ? C112 H116 2.859(4) . 2_655 ? C1121 C113 2.491(7) . . ? C1121 H113 2.628(6) . . ? C113 C115 2.372(7) . . ? C113 C116 2.756(8) . . ? C113 H1121b 2.513(4) . . ? C113 H114 2.017(5) . . ? C114 C116 2.388(9) . . ? C114 H113 2.010(5) . . ? C114 H115 2.016(6) . . ? C115 H114 2.015(7) . . ? C115 H116 2.037(6) . . ? C115 H116 2.947(4) . 18_545 ? C116 H1121c 2.941(4) . 3_665 ? C116 H115 2.037(4) . . ? O1 O1 2.44(4) 7 16 ? O1 O1 4.21(4) 7 11_565 ? O1 O1 2.44(3) 7 18_655 ? O1 O1 4.21(3) 7 9_665 ? O1 O2 3.78(3) 7 7 ? O1 O2 1.78(4) 7 16 ? O1 O2 3.97(4) 7 14_665 ? O1 O2 1.80(5) 7 11_565 ? O1 H13 3.063(15) 7 2_655 ? O1 H23 2.21(2) 7 12_664 ? O1 H23 2.82(2) 7 15_566 ? O1 H24 2.43(2) 7 15_566 ? O1 H24 2.467(18) 7 8_554 ? O2 O2 3.58(5) 8_545 6_656 ? O2 O2 3.58(4) 8_545 5_556 ? O2 H13 3.23(2) 8_545 11_665 ? O2 H24 2.92(3) 8_545 2_655 ? O2 H24 3.35(2) 8_545 18_546 ? O2 H24 2.42(2) 8_545 . ? O2 H25 3.35(3) 8_545 2_655 ? H13 H14 2.4841(4) . . ? H14 H15 2.4530(3) . . ? H15 H25 2.3238(4) . 2_655 ? H23 H24 2.2005(3) . 2_655 ? H23 H24 2.4718(4) . . ? H23 H25 2.2225(4) . 2_655 ? H24 H25 2.4602(4) . . ? H1121a H1121b 1.5670(2) . . ? H1121a H1121c 1.5667(2) . . ? H1121b H1121c 1.5512(3) . . ? H1121b H113 2.2922(3) . . ? H113 H114 2.3030(3) . . ? H114 H115 2.3129(4) . . ? H115 H116 2.3367(4) . . ? 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 N12 Ag P 131.61(13) . . . ? N12 Ag N12 80.7(2) . . 2_655 ? N12 Ag N12 80.7(2) . . 3_665 ? P Ag N12 131.60(17) . . 2_655 ? P Ag N12 131.57(16) . . 3_665 ? N12 Ag N12 80.73(15) 2_655 . 3_665 ? N11 B N21 86.6(6) . . . ? N11 B N11 110.4(5) . . 2_655 ? N11 B N21 126.3(9) . . 2_655 ? N11 B N11 110.4(5) . . 3_665 ? N11 B N21 109.8(10) . . 3_665 ? N21 B N11 109.8(6) . . 2_655 ? N21 B N21 40.6(10) . . 2_655 ? N21 B N11 126.4(6) . . 3_665 ? N21 B N21 40.5(9) . . 3_665 ? N11 B N21 86.6(9) 2_655 . 2_655 ? N11 B N11 110.5(5) 2_655 . 3_665 ? N11 B N21 126.4(7) 2_655 . 3_665 ? N21 B N11 109.8(6) 2_655 . 3_665 ? N21 B N21 40.6(9) 2_655 . 3_665 ? N11 B N21 86.6(7) 3_665 . 3_665 ? Ag N12 N11 117.2(5) . . . ? Ag N12 C13 132.7(4) . . . ? N11 N12 C13 106.3(5) . . . ? B N11 N12 120.9(6) . . . ? B N11 C15 130.1(6) . . . ? N12 N11 C15 109.0(6) . . . ? N12 C13 C14 110.4(7) . . . ? N12 C13 H13 124.8(6) . . . ? C14 C13 H13 124.8(8) . . . ? C13 C14 C15 105.3(8) . . . ? C13 C14 H14 127.4(10) . . . ? C15 C14 H14 127.3(10) . . . ? N11 C15 C14 109.0(7) . . . ? N11 C15 H15 125.5(9) . . . ? C14 C15 H15 125.5(10) . . . ? B N21 N22 128.2(11) . . . ? B N21 C25 123.4(10) . . . ? B N21 N21 69.7(8) . . 2_655 ? B N21 C25 122.6(18) . . 2_655 ? B N21 N21 69.7(8) . . 3_665 ? B N21 N22 100.8(8) . . 3_665 ? N22 N21 C25 108.1(13) . . . ? N22 N21 N21 96.4(16) . . 2_655 ? N22 N21 C25 35.3(15) . . 2_655 ? N22 N21 N21 145.9(16) . . 3_665 ? N22 N21 N22 130.9(13) . . 3_665 ? C25 N21 N21 112.3(15) . . 2_655 ? C25 N21 C25 105.1(15) . . 2_655 ? C25 N21 N21 65.6(13) . . 3_665 ? C25 N21 N22 22.9(11) . . 3_665 ? N21 N21 C25 64.6(17) 2_655 . 2_655 ? N21 N21 N21 60.0(14) 2_655 . 3_665 ? N21 N21 N22 102.9(16) 2_655 . 3_665 ? C25 N21 N21 111.5(17) 2_655 . 3_665 ? C25 N21 N22 121.2(13) 2_655 . 3_665 ? N21 N21 N22 46.8(16) 3_665 . 3_665 ? N21 N22 C23 111.5(14) . . . ? N21 N22 H25 167(6) . . 2_655 ? N21 N22 N21 36.9(12) . . 2_655 ? N21 N22 C25 71(2) . . 2_655 ? C23 N22 H25 77(5) . . 2_655 ? C23 N22 N21 121.4(14) . . 2_655 ? C23 N22 C25 96(2) . . 2_655 ? H25 N22 N21 147(7) 2_655 . 2_655 ? H25 N22 C25 119(7) 2_655 . 2_655 ? N21 N22 C25 39.0(17) 2_655 . 2_655 ? N22 C23 C24 95.1(18) . . . ? N22 C23 H23 133(2) . . . ? C24 C23 H23 132(3) . . . ? C23 C24 C25 119(2) . . . ? C23 C24 H24 120(2) . . . ? C25 C24 H24 120(2) . . . ? N21 C25 C24 105.8(15) . . . ? N21 C25 N21 49.8(12) . . 3_665 ? N21 C25 N22 118(2) . . 3_665 ? N21 C25 H25 127.0(18) . . . ? C24 C25 N21 139(2) . . 3_665 ? C24 C25 N22 136(2) . . 3_665 ? C24 C25 H25 127(2) . . . ? N21 C25 N22 74(3) 3_665 . 3_665 ? N21 C25 H25 84.8(15) 3_665 . . ? N22 C25 H25 11(2) 3_665 . . ? Ag P C111 114.24(12) . . . ? Ag P C111 114.26(12) . . 2_655 ? Ag P C111 114.21(15) . . 3_665 ? C111 P C111 104.3(2) . . 2_655 ? C111 P C111 104.3(2) . . 3_665 ? C111 P C111 104.3(2) 2_655 . 3_665 ? P C111 C112 120.7(3) . . . ? P C111 C116 119.9(4) . . . ? C112 C111 C116 119.4(4) . . . ? C111 C112 C1121 122.6(5) . . . ? C111 C112 C113 118.3(3) . . . ? C1121 C112 C113 119.0(5) . . . ? C112 C1121 H1121a 109.2(4) . . . ? C112 C1121 H1121b 109.4(5) . . . ? C112 C1121 H1121c 109.4(5) . . . ? H1121a C1121 H1121b 109.7(5) . . . ? H1121a C1121 H1121c 109.7(6) . . . ? H1121b C1121 H1121c 109.4(5) . . . ? C112 C113 C114 121.6(6) . . . ? C112 C113 H113 119.3(4) . . . ? C114 C113 H113 119.2(6) . . . ? C113 C114 C115 120.4(6) . . . ? C113 C114 H114 119.8(6) . . . ? C115 C114 H114 119.8(5) . . . ? C114 C115 C116 120.1(4) . . . ? C114 C115 H115 120.0(6) . . . ? C116 C115 H115 119.9(6) . . . ? C111 C116 C115 120.2(5) . . . ? C111 C116 H116 119.9(5) . . . ? C115 C116 H116 119.9(4) . . . ? C23 H23 O2 124.6(19) . . 8_545 ? N22 H25 C25 50(7) . 2_655 2_655 ? 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 17 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min -42 _reflns_limit_l_max 43 _reflns_number_total 3656 #ActaC _reflns_number_observed 2329 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .711 _reflns_d_resolution_low 11.606 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cpzm _audit_creation_date 98-03-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(pyrazolyl)borate:tri(m-tolyl)triphenylphosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C33_H33_Ag1_B1_N8_P1 #ActaC _chemical_formula_weight 691.34 #ActaC _chemical_melting_point 191-194 #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 14.233(3) #ActaC _cell_length_b 15.071(2) #ActaC _cell_length_c 15.349(7) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 100.29(3) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3239.5(17) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 15.9 #ActaC _cell_measurement_theta_max 17.9 #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 prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.55 #ActaC _exptl_crystal_size_mid 0.50 #ActaC _exptl_crystal_size_min 0.26 #ActaC _exptl_crystal_density_diffrn 1.417 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1416 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.71 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.74 #ActaC _exptl_absorpt_correction_T_max 0.84 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600secs #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 6 8 7 6 -8 7 -6 8 -7 -6 -8 -7 7 6 -8 -7 6 8 -7 -6 8 7 -6 -8 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number 6175 #ActaC _diffrn_reflns_av_R_equivalents .017 #ActaC _diffrn_reflns_av_sigmaI/netI .027 #ActaC _diffrn_reflns_limit_h_min -16 #ActaC _diffrn_reflns_limit_h_max 16 #ActaC _diffrn_reflns_limit_k_min -17 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -18 #ActaC _diffrn_reflns_limit_l_max 1 #ActaC _diffrn_reflns_theta_min 1.8 #ActaC _diffrn_reflns_theta_max 24.97 #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 ? 0 132 .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 4 -1.085 1.101 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 B ? 0 4 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 32 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 4 .09 .095 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 .693554(18) .54648(2) .24141(2) .05282(18) Uani ? ? B .9227(3) .4777(3) .2631(3) .048(2) Uani ? ? N11 .88711(19) .5149(2) .16977(19) .0478(16) Uani ? ? N12 .7944(2) .5408(2) .1444(2) .0550(18) Uani ? ? C13 .7851(3) .5668(3) .0609(3) .062(2) Uani ? ? C14 .8695(3) .5582(3) .0303(3) .080(3) Uani ? ? C15 .9318(3) .5249(3) .1005(3) .074(3) Uani ? ? N21 .91412(19) .54650(18) .33545(19) .0460(15) Uani ? ? N22 .8265(2) .5780(2) .3445(2) .0523(17) Uani ? ? C23 .8409(3) .6267(3) .4175(3) .061(2) Uani ? ? C24 .9363(3) .6276(3) .4564(3) .071(3) Uani ? ? C25 .9800(3) .5763(3) .4038(3) .059(2) Uani ? ? N31 .86220(19) .39799(18) .28049(19) .0451(16) Uani ? ? N32 .8272(2) .3385(2) .2170(2) .063(2) Uani ? ? C33 .7907(3) .2741(3) .2598(3) .070(3) Uani ? ? C34 .8029(3) .2892(3) .3486(3) .069(3) Uani ? ? C35 .8476(3) .3685(3) .3601(3) .058(2) Uani ? ? N41 1.0269(2) .4481(2) .2706(2) .0539(17) Uani ? ? N42 1.0961(2) .5080(3) .2595(3) .076(2) Uani ? ? C43 1.1761(3) .4604(4) .2712(4) .087(3) Uani ? ? C44 1.1600(3) .3735(4) .2900(4) .088(3) Uani ? ? C45 1.0644(3) .3681(3) .2894(3) .067(3) Uani ? ? P .52810(6) .53365(6) .23702(6) .0431(5) Uani ? ? C111 .4511(2) .5856(2) .1439(2) .0456(19) Uani ? ? C112 .3578(3) .6114(3) .1475(2) .055(2) Uani ? ? C113 .2966(3) .6425(3) .0733(3) .064(2) Uani ? ? C1131 .1945(3) .6681(4) .0785(4) .105(4) Uani ? ? C114 .3312(4) .6478(3) -.0049(3) .082(3) Uani ? ? C115 .4232(4) .6255(3) -.0094(3) .088(3) Uani ? ? C116 .4836(3) .5946(3) .0648(3) .067(3) Uani ? ? C211 .4935(2) .4171(2) .2320(2) .0438(18) Uani ? ? C212 .4073(2) .3849(3) .1865(2) .053(2) Uani ? ? C213 .3855(3) .2959(3) .1861(3) .060(2) Uani ? ? C2131 .2928(4) .2607(3) .1339(3) .097(3) Uani ? ? C214 .4510(3) .2377(3) .2332(3) .068(3) Uani ? ? C215 .5376(3) .2685(3) .2777(3) .076(3) Uani ? ? C216 .5590(3) .3577(3) .2762(3) .064(2) Uani ? ? C311 .4847(2) .5781(2) .3328(2) .0432(18) Uani ? ? C312 .4251(2) .5313(2) .3777(2) .048(2) Uani ? ? C313 .3902(3) .5690(3) .4485(2) .059(2) Uani ? ? C3131 .3244(3) .5173(4) .4953(3) .095(3) Uani ? ? C314 .4183(3) .6545(3) .4727(3) .071(3) Uani ? ? C315 .4776(3) .7017(3) .4294(3) .074(3) Uani ? ? C316 .5117(3) .6636(3) .3595(3) .060(2) Uani ? ? H13 .72763 .58882 .02677 .07770 Uiso ? ? H14 .88176 .57230 -.02671 .10310 Uiso ? ? H15 .99706 .51109 .10043 .09430 Uiso ? ? H23 .79242 .65655 .44078 .07650 Uiso ? ? H24 .96445 .65778 .50822 .08670 Uiso ? ? H25 1.04640 .56304 .41353 .07040 Uiso ? ? H33 .75911 .22328 .23205 .08670 Uiso ? ? H34 .78425 .25237 .39254 .08660 Uiso ? ? H35 .86517 .39807 .41487 .07230 Uiso ? ? H43 1.23743 .48386 .26784 .10750 Uiso ? ? H44 1.20603 .32769 .30114 .10980 Uiso ? ? H45 1.03084 .31597 .30003 .08340 Uiso ? ? H112 .33527 .60714 .20184 .06720 Uiso ? ? H1131a .18131 .65123 .13498 .15870 Uiso ? ? H1131b .18602 .72942 .07010 .15870 Uiso ? ? H1131c .15204 .63661 .03367 .15870 Uiso ? ? H114 .28955 .66783 -.05667 .09680 Uiso ? ? H115 .44411 .63065 -.06371 .11170 Uiso ? ? H116 .54764 .58042 .06148 .08560 Uiso ? ? H212 .36236 .42493 .15525 .06600 Uiso ? ? H2131a .27371 .21027 .16434 .13950 Uiso ? ? H2131b .24574 .30440 .12747 .13950 Uiso ? ? H2131c .30360 .24158 .07686 .13950 Uiso ? ? H214 .43637 .17649 .23518 .08530 Uiso ? ? H215 .58265 .22832 .30982 .09260 Uiso ? ? H216 .61928 .37826 .30591 .07760 Uiso ? ? H312 .40746 .47244 .36021 .05940 Uiso ? ? H3131a .33969 .45583 .49405 .14880 Uiso ? ? H3131b .33137 .53651 .55499 .14880 Uiso ? ? H3131c .26014 .52596 .46648 .14880 Uiso ? ? H314 .39491 .68067 .52059 .08870 Uiso ? ? H315 .49561 .76084 .44770 .08990 Uiso ? ? H316 .55426 .69552 .33012 .07490 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 .03344(16) .0607(2) .0662(2) .00016(13) .01403(13) .00095(15) B .035(2) .048(3) .060(3) .0022(18) .0089(19) .000(2) N11 .0357(16) .0536(18) .0569(19) .0061(13) .0158(14) .0002(15) N12 .0411(17) .071(2) .054(2) .0079(15) .0124(14) .0060(17) C13 .062(3) .076(3) .048(2) .010(2) .010(2) .008(2) C14 .083(3) .109(4) .054(3) .020(3) .030(2) .013(3) C15 .057(3) .098(4) .077(3) .013(2) .035(2) .002(3) N21 .0379(16) .0428(16) .0555(18) .0023(13) .0040(13) -.0013(14) N22 .0421(17) .0563(19) .058(2) .0056(14) .0069(14) -.0081(16) C23 .068(3) .061(3) .056(2) .007(2) .013(2) -.009(2) C24 .076(3) .075(3) .054(3) .005(2) -.008(2) -.013(2) C25 .046(2) .067(3) .057(2) -.000(2) -.0101(19) -.002(2) N31 .0391(16) .0461(18) .0497(18) -.0026(13) .0066(13) -.0038(14) N32 .063(2) .054(2) .069(2) -.0053(17) .0069(17) -.0124(18) C33 .068(3) .045(2) .095(4) -.013(2) .007(2) -.011(2) C34 .071(3) .056(3) .079(3) -.002(2) .012(2) .014(2) C35 .052(2) .062(3) .058(3) -.005(2) .0078(19) .002(2) N41 .0357(16) .0506(19) .075(2) .0047(15) .0098(15) -.0008(16) N42 .041(2) .071(2) .118(3) .0005(18) .019(2) .008(2) C43 .033(2) .107(4) .119(4) .012(2) .011(2) .007(3) C44 .053(3) .091(4) .119(4) .032(3) .013(3) .005(3) C45 .056(3) .061(3) .085(3) .015(2) .012(2) -.000(2) P .0331(5) .0517(6) .0455(5) -.0003(4) .0094(4) .0002(4) C111 .045(2) .048(2) .044(2) -.0021(17) .0071(16) .0007(17) C112 .047(2) .060(2) .054(2) .0016(19) .0047(18) .005(2) C113 .059(2) .059(3) .067(3) .004(2) -.010(2) .002(2) C1131 .066(3) .114(4) .121(4) .030(3) -.025(3) .007(3) C114 .115(4) .062(3) .058(3) .013(3) -.016(3) .007(2) C115 .123(4) .096(4) .044(3) .020(3) .018(3) .011(2) C116 .071(3) .077(3) .056(3) .006(2) .021(2) .005(2) C211 .0379(18) .054(2) .041(2) .0011(17) .0111(15) -.0017(17) C212 .046(2) .055(2) .057(2) .0006(18) .0063(18) -.0006(19) C213 .059(2) .062(3) .060(3) -.011(2) .011(2) -.010(2) C2131 .091(4) .078(3) .112(4) -.026(3) -.008(3) -.009(3) C214 .077(3) .053(3) .075(3) -.002(2) .019(2) -.005(2) C215 .077(3) .060(3) .087(3) .011(2) .001(3) .008(2) C216 .057(2) .059(3) .070(3) -.000(2) -.005(2) -.000(2) C311 .0322(17) .054(2) .042(2) .0050(16) .0026(15) -.0010(17) C312 .0368(18) .064(2) .042(2) .0032(17) .0028(15) .0012(17) C313 .040(2) .094(3) .042(2) .008(2) .0063(17) .006(2) C3131 .080(3) .147(5) .067(3) -.001(3) .034(3) .004(3) C314 .070(3) .096(4) .045(2) .023(3) .009(2) -.012(2) C315 .077(3) .072(3) .069(3) .007(2) .004(2) -.018(2) C316 .054(2) .066(3) .060(2) .003(2) .010(2) -.001(2) _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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 4341(351) #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 4481 #ActaC _refine_ls_number_parameters 398 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .047 #ActaC _refine_ls_R_factor_obs .037 #ActaC _refine_ls_wR_factor_all .044 #ActaC _refine_ls_wR_factor_obs .042 #ActaC _refine_ls_goodness_of_fit_all 1.741 #ActaC _refine_ls_goodness_of_fit_obs 1.89 #ActaC _refine_ls_shift/esd_max .128 #ActaC _refine_ls_shift/esd_mean .002 #ActaC _refine_diff_density_min -.453 #ActaC _refine_diff_density_max .554 #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 N12 2.247(3) . . ? Ag N22 2.289(3) . . ? Ag P 2.3519(10) . . ? B N11 1.537(5) . . ? B N21 1.540(5) . . ? B N31 1.530(5) . . ? B N41 1.533(5) . . ? N11 N12 1.364(4) . . ? N11 C15 1.342(6) . . ? N12 C13 1.324(5) . . ? C13 C14 1.372(7) . . ? C13 H13 .948(4) . . ? C14 C15 1.363(6) . . ? C14 H14 .947(5) . . ? C15 H15 .952(4) . . ? N21 N22 1.365(4) . . ? N21 C25 1.353(4) . . ? N22 C23 1.325(5) . . ? C23 C24 1.381(6) . . ? C23 H23 .946(4) . . ? C24 C25 1.347(6) . . ? C24 H24 .942(4) . . ? C25 H25 .952(4) . . ? N31 N32 1.352(4) . . ? N31 C35 1.352(5) . . ? N32 C33 1.329(6) . . ? C33 C34 1.362(7) . . ? C33 H33 .949(4) . . ? C34 C35 1.350(6) . . ? C34 H34 .947(5) . . ? C35 H35 .945(4) . . ? N41 N42 1.370(5) . . ? N41 C45 1.329(5) . . ? N42 C43 1.331(6) . . ? C43 C44 1.369(8) . . ? C43 H43 .951(4) . . ? C44 C45 1.361(6) . . ? C44 H44 .947(5) . . ? C45 H45 .949(4) . . ? P C111 1.815(3) . . ? P C211 1.822(4) . . ? P C311 1.822(4) . . ? C111 C112 1.395(5) . . ? C111 C116 1.382(6) . . ? C112 C113 1.386(5) . . ? C112 H112 .947(4) . . ? C113 C1131 1.518(6) . . ? C113 C114 1.379(7) . . ? C1131 H1131a .954(6) . . ? C1131 H1131b .939(5) . . ? C1131 H1131c .956(5) . . ? C114 C115 1.365(8) . . ? C114 H114 .952(4) . . ? C115 C116 1.380(6) . . ? C115 H115 .937(5) . . ? C116 H116 .946(4) . . ? C211 C212 1.387(5) . . ? C211 C216 1.380(5) . . ? C212 C213 1.376(6) . . ? C212 H212 .945(3) . . ? C213 C2131 1.512(6) . . ? C213 C214 1.386(6) . . ? C2131 H2131a .957(5) . . ? C2131 H2131b .932(5) . . ? C2131 H2131c .960(5) . . ? C214 C215 1.379(6) . . ? C214 H214 .947(4) . . ? C215 C216 1.380(6) . . ? C215 H215 .953(4) . . ? C216 H216 .949(4) . . ? C311 C312 1.378(5) . . ? C311 C316 1.385(5) . . ? C312 C313 1.395(5) . . ? C312 H312 .947(4) . . ? C313 C3131 1.497(7) . . ? C313 C314 1.380(7) . . ? C3131 H3131a .953(6) . . ? C3131 H3131b .949(5) . . ? C3131 H3131c .950(5) . . ? C314 C315 1.364(7) . . ? C314 H314 .947(4) . . ? C315 C316 1.380(6) . . ? C315 H315 .955(4) . . ? C316 H316 .948(4) . . ? 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 ? ? ? ? ? ? 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 N12 Ag N22 85.36(11) . . . ? N12 Ag P 137.13(7) . . . ? N22 Ag P 137.44(8) . . . ? N11 B N21 111.8(3) . . . ? N11 B N31 110.3(3) . . . ? N11 B N41 109.3(3) . . . ? N21 B N31 106.4(3) . . . ? N21 B N41 110.0(3) . . . ? N31 B N41 109.0(3) . . . ? B N11 N12 120.8(3) . . . ? B N11 C15 131.0(3) . . . ? N12 N11 C15 108.2(3) . . . ? Ag N12 N11 121.4(2) . . . ? Ag N12 C13 131.6(3) . . . ? N11 N12 C13 106.7(3) . . . ? N12 C13 C14 111.1(3) . . . ? N12 C13 H13 124.5(4) . . . ? C14 C13 H13 124.4(4) . . . ? C13 C14 C15 104.6(4) . . . ? C13 C14 H14 127.8(4) . . . ? C15 C14 H14 127.7(5) . . . ? N11 C15 C14 109.5(4) . . . ? N11 C15 H15 125.2(4) . . . ? C14 C15 H15 125.3(5) . . . ? B N21 N22 120.0(3) . . . ? B N21 C25 130.5(3) . . . ? N22 N21 C25 108.9(3) . . . ? Ag N22 N21 121.0(2) . . . ? Ag N22 C23 133.2(3) . . . ? N21 N22 C23 105.8(3) . . . ? N22 C23 C24 111.3(4) . . . ? N22 C23 H23 124.7(4) . . . ? C24 C23 H23 124.0(4) . . . ? C23 C24 C25 105.0(3) . . . ? C23 C24 H24 127.4(5) . . . ? C25 C24 H24 127.6(4) . . . ? N21 C25 C24 109.0(3) . . . ? N21 C25 H25 125.7(4) . . . ? C24 C25 H25 125.4(4) . . . ? B N31 N32 122.8(3) . . . ? B N31 C35 126.8(3) . . . ? N32 N31 C35 109.7(3) . . . ? N31 N32 C33 104.7(3) . . . ? N32 C33 C34 112.4(4) . . . ? N32 C33 H33 124.2(5) . . . ? C34 C33 H33 123.4(5) . . . ? C33 C34 C35 104.6(4) . . . ? C33 C34 H34 127.8(4) . . . ? C35 C34 H34 127.6(4) . . . ? N31 C35 C34 108.5(3) . . . ? N31 C35 H35 126.1(4) . . . ? C34 C35 H35 125.3(4) . . . ? B N41 N42 120.4(3) . . . ? B N41 C45 128.8(3) . . . ? N42 N41 C45 110.8(3) . . . ? N41 N42 C43 104.2(4) . . . ? N42 C43 C44 111.9(4) . . . ? N42 C43 H43 124.3(5) . . . ? C44 C43 H43 123.8(5) . . . ? C43 C44 C45 105.1(4) . . . ? C43 C44 H44 126.9(5) . . . ? C45 C44 H44 128.0(5) . . . ? N41 C45 C44 108.0(4) . . . ? N41 C45 H45 126.4(4) . . . ? C44 C45 H45 125.6(4) . . . ? Ag P C111 116.59(12) . . . ? Ag P C211 110.01(11) . . . ? Ag P C311 115.41(10) . . . ? C111 P C211 105.17(15) . . . ? C111 P C311 103.46(16) . . . ? C211 P C311 105.11(16) . . . ? P C111 C112 122.3(3) . . . ? P C111 C116 119.0(3) . . . ? C112 C111 C116 118.6(3) . . . ? C111 C112 C113 121.7(4) . . . ? C111 C112 H112 119.3(3) . . . ? C113 C112 H112 119.0(4) . . . ? C112 C113 C1131 120.6(4) . . . ? C112 C113 C114 117.7(4) . . . ? C1131 C113 C114 121.7(4) . . . ? C113 C1131 H1131a 109.0(4) . . . ? C113 C1131 H1131b 110.1(5) . . . ? C113 C1131 H1131c 109.0(5) . . . ? H1131a C1131 H1131b 110.1(6) . . . ? H1131a C1131 H1131c 108.6(5) . . . ? H1131b C1131 H1131c 109.9(5) . . . ? C113 C114 C115 121.7(4) . . . ? C113 C114 H114 118.6(5) . . . ? C115 C114 H114 119.7(5) . . . ? C114 C115 C116 120.2(4) . . . ? C114 C115 H115 119.0(4) . . . ? C116 C115 H115 120.8(5) . . . ? C111 C116 C115 120.1(4) . . . ? C111 C116 H116 120.2(4) . . . ? C115 C116 H116 119.8(5) . . . ? P C211 C212 124.5(3) . . . ? P C211 C216 116.8(3) . . . ? C212 C211 C216 118.7(3) . . . ? C211 C212 C213 121.4(3) . . . ? C211 C212 H212 119.4(4) . . . ? C213 C212 H212 119.2(3) . . . ? C212 C213 C2131 121.3(3) . . . ? C212 C213 C214 119.0(3) . . . ? C2131 C213 C214 119.7(4) . . . ? C213 C2131 H2131a 108.5(4) . . . ? C213 C2131 H2131b 110.5(4) . . . ? C213 C2131 H2131c 108.8(5) . . . ? H2131a C2131 H2131b 110.6(5) . . . ? H2131a C2131 H2131c 108.2(5) . . . ? H2131b C2131 H2131c 110.2(5) . . . ? C213 C214 C215 120.2(4) . . . ? C213 C214 H214 120.2(4) . . . ? C215 C214 H214 119.6(4) . . . ? C214 C215 C216 120.0(4) . . . ? C214 C215 H215 120.1(4) . . . ? C216 C215 H215 119.8(4) . . . ? C211 C216 C215 120.5(4) . . . ? C211 C216 H216 119.9(4) . . . ? C215 C216 H216 119.6(4) . . . ? P C311 C312 122.9(3) . . . ? P C311 C316 117.6(3) . . . ? C312 C311 C316 119.5(3) . . . ? C311 C312 C313 121.2(3) . . . ? C311 C312 H312 119.6(4) . . . ? C313 C312 H312 119.2(4) . . . ? C312 C313 C3131 120.2(4) . . . ? C312 C313 C314 117.6(4) . . . ? C3131 C313 C314 122.2(4) . . . ? C313 C3131 H3131a 109.4(5) . . . ? C313 C3131 H3131b 109.7(5) . . . ? C313 C3131 H3131c 109.7(4) . . . ? H3131a C3131 H3131b 109.3(5) . . . ? H3131a C3131 H3131c 109.2(5) . . . ? H3131b C3131 H3131c 109.5(5) . . . ? C313 C314 C315 122.1(4) . . . ? C313 C314 H314 118.2(5) . . . ? C315 C314 H314 119.7(5) . . . ? C314 C315 C316 119.7(4) . . . ? C314 C315 H315 120.1(5) . . . ? C316 C315 H315 120.3(5) . . . ? C311 C316 C315 120.0(4) . . . ? C311 C316 H316 119.9(4) . . . ? C315 C316 H316 120.1(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 16 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min -18 _reflns_limit_l_max 17 _reflns_number_total 5691 #ActaC _reflns_number_observed 4481 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 11.301 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cpzme _audit_creation_date 97-11-23 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(pyrazolyl)borate:methyldiphenylphosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C25_H25_Ag1_B1_N8_P1 #ActaC _chemical_formula_weight 587.18 #ActaC _chemical_melting_point 125-127 #ActaC _computing_data_collection 'Enraf-Nonius Cad4 Software' #ActaC _computing_cell_refinement 'Enraf-Nonius Cad4 Software' #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 12.244(6) #ActaC _cell_length_b 17.1420(10) #ActaC _cell_length_c 13.117(3) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 100.35(3) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 2708.3(15) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 18.1 #ActaC _cell_measurement_theta_max 18.5 #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 bar #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.66 #ActaC _exptl_crystal_size_mid 0.27 #ActaC _exptl_crystal_size_min 0.20 #ActaC _exptl_crystal_density_diffrn 1.44 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1192 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.83 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.82 #ActaC _exptl_absorpt_correction_T_max 0.85 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 5 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600secs #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 6 8 6 6 -8 6 -6 8 -6 -6 -8 -6 6 9 -8 -6 9 8 -6 -9 8 6 -9 -8 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number 4991 #ActaC _diffrn_reflns_av_R_equivalents .04 #ActaC _diffrn_reflns_av_sigmaI/netI .035 #ActaC _diffrn_reflns_limit_h_min -14 #ActaC _diffrn_reflns_limit_h_max 0 #ActaC _diffrn_reflns_limit_k_min -20 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -15 #ActaC _diffrn_reflns_limit_l_max 15 #ActaC _diffrn_reflns_theta_min 1.98 #ActaC _diffrn_reflns_theta_max 24.98 #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 ? 0 100 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 100 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 B ? 0 4 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 32 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 4 .09 .095 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 .70456(4) .48403(3) .54244(3) .0615(3) Uani ? ? B .6952(5) .5624(4) .3003(5) .054(4) Uani ? ? N11 .6926(4) .4726(3) .3004(4) .056(3) Uani ? ? N12 .7107(4) .4303(3) .3899(4) .061(3) Uani ? ? C13 .7060(6) .3564(4) .3603(7) .073(5) Uani ? ? C14 .6863(6) .3484(5) .2553(7) .085(5) Uani ? ? C15 .6790(6) .4235(5) .2190(6) .077(5) Uani ? ? N21 .5999(3) .5968(3) .3505(3) .049(3) Uani ? ? N22 .5916(4) .5758(3) .4484(4) .056(3) Uani ? ? C23 .5090(5) .6182(4) .4730(5) .060(4) Uani ? ? C24 .4647(6) .6657(4) .3929(6) .071(5) Uani ? ? C25 .5238(5) .6515(4) .3173(6) .063(4) Uani ? ? N31 .8067(3) .5896(3) .3605(3) .048(3) Uani ? ? N32 .8206(4) .6649(3) .3925(4) .061(3) Uani ? ? C33 .9289(6) .6698(4) .4327(5) .067(4) Uani ? ? C34 .9835(6) .6020(5) .4267(6) .072(5) Uani ? ? C35 .9043(6) .5514(4) .3803(5) .069(4) Uani ? ? N41 .6803(4) .5915(3) .1881(4) .066(3) Uani ? ? N42 .5826(4) .5789(4) .1204(4) .091(4) Uani ? ? C43 .5980(9) .6105(6) .0326(6) .105(7) Uani ? ? C44 .7011(11) .6425(6) .0401(7) .116(7) Uani ? ? C45 .7513(8) .6296(5) .1398(6) .089(6) Uani ? ? P .74611(13) .49240(9) .72341(12) .0566(9) Uani ? ? C111 .8686(5) .5516(3) .7703(5) .059(4) Uani ? ? C112 .9126(6) .5965(4) .7018(6) .069(4) Uani ? ? C113 1.0040(6) .6437(4) .7344(7) .083(5) Uani ? ? C114 1.0506(7) .6457(5) .8356(7) .085(5) Uani ? ? C115 1.0096(8) .6024(5) .9056(7) .107(7) Uani ? ? C116 .9173(7) .5550(5) .8735(6) .092(5) Uani ? ? C211 .7678(5) .4043(3) .7997(5) .060(4) Uani ? ? C212 .8464(8) .3518(5) .7828(7) .093(6) Uani ? ? C213 .8620(8) .2819(6) .8364(8) .109(7) Uani ? ? C214 .7999(8) .2641(6) .9092(8) .106(7) Uani ? ? C215 .7241(8) .3152(7) .9269(8) .106(7) Uani ? ? C216 .7063(6) .3861(5) .8752(5) .080(5) Uani ? ? C3 .6348(7) .5439(6) .7694(7) .080(6) Uani ? ? H13 .718(4) .322(3) .409(4) .045(17) Uiso ? ? H14 .683(4) .301(3) .216(4) .071(19) Uiso ? ? H15 .676(6) .444(4) .157(5) .11(3) Uiso ? ? H23 .498(4) .610(3) .546(4) .061(16) Uiso ? ? H24 .411(5) .699(3) .394(4) .07(2) Uiso ? ? H25 .526(4) .675(3) .255(4) .060(18) Uiso ? ? H33 .952(5) .717(3) .455(4) .07(2) Uiso ? ? H34 1.047(4) .589(3) .453(4) .057(19) Uiso ? ? H35 .913(5) .499(3) .366(4) .07(2) Uiso ? ? H43 .543(5) .611(4) -.024(5) .09(2) Uiso ? ? H44 .750(7) .663(5) -.000(6) .14(3) Uiso ? ? H45 .821(5) .639(3) .176(4) .06(2) Uiso ? ? H112 .873(5) .603(3) .639(5) .08(2) Uiso ? ? H113 1.027(6) .681(4) .681(5) .11(3) Uiso ? ? H114 1.110(5) .680(3) .858(5) .08(2) Uiso ? ? H115 1.024(5) .605(3) .971(4) .07(2) Uiso ? ? H116 .880(6) .522(4) .919(6) .13(3) Uiso ? ? H212 .880(5) .364(4) .737(5) .07(2) Uiso ? ? H213 .917(6) .247(4) .812(5) .12(3) Uiso ? ? H214 .802(5) .211(4) .946(5) .12(3) Uiso ? ? H215 .695(6) .304(4) .972(6) .10(3) Uiso ? ? H216 .640(6) .428(5) .887(5) .15(3) Uiso ? ? H3a .626(5) .596(4) .734(5) .09(2) Uiso ? ? H3b .575(6) .519(4) .743(6) .10(3) Uiso ? ? H3c .651(5) .552(3) .840(5) .08(2) 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(3) .0674(3) .0526(3) -.0031(3) .0040(2) .0022(2) B .052(4) .062(5) .047(4) -.001(3) .008(3) -.003(3) N11 .057(3) .059(4) .053(3) -.002(2) .017(2) -.010(3) N12 .067(3) .047(3) .071(4) -.002(2) .021(3) -.007(3) C13 .075(5) .056(5) .095(6) -.003(4) .034(4) -.003(5) C14 .087(5) .067(6) .105(7) -.011(4) .032(5) -.040(5) C15 .075(5) .087(6) .071(6) -.005(4) .020(4) -.021(5) N21 .043(3) .056(3) .048(3) .004(2) .008(2) -.000(2) N22 .046(3) .069(3) .055(3) .005(2) .012(2) .002(2) C23 .045(4) .069(5) .068(5) -.006(3) .016(3) -.014(4) C24 .052(4) .073(5) .086(6) .019(4) .010(4) -.007(4) C25 .065(4) .058(4) .066(5) .009(3) .006(4) .011(4) N31 .041(3) .048(3) .056(3) .005(2) .009(2) -.002(2) N32 .047(3) .060(3) .073(3) -.002(2) .004(3) -.010(3) C33 .067(5) .058(5) .076(5) -.005(4) .013(4) -.005(4) C34 .038(4) .086(6) .090(5) -.006(4) .006(4) .006(4) C35 .062(5) .056(4) .093(5) .013(4) .024(4) -.000(4) N41 .068(4) .081(4) .052(3) .001(3) .017(3) -.002(3) N42 .062(4) .157(6) .052(4) .009(4) .003(3) -.000(4) C43 .109(8) .157(9) .046(5) .028(7) .006(5) .004(5) C44 .162(10) .135(8) .056(6) -.041(7) .028(6) .004(5) C45 .109(7) .102(6) .059(5) -.035(5) .022(5) -.004(4) P .0549(9) .0605(10) .0529(9) .0011(8) .0054(7) .0046(8) C111 .060(4) .056(4) .058(4) -.001(3) .006(3) .006(3) C112 .069(5) .072(5) .065(5) -.001(4) .008(4) -.000(4) C113 .075(5) .080(6) .095(6) -.016(4) .020(5) -.009(5) C114 .073(5) .072(5) .103(7) -.006(4) -.002(5) -.012(5) C115 .120(8) .105(7) .078(7) -.030(5) -.032(6) .008(6) C116 .105(6) .096(6) .065(5) -.029(5) -.013(4) .013(4) C211 .052(4) .063(4) .062(4) -.002(3) .007(3) .006(3) C212 .109(7) .072(6) .104(7) .010(5) .041(6) .021(5) C213 .107(7) .084(7) .132(8) .019(6) .015(6) .010(6) C214 .084(7) .095(7) .131(8) -.018(5) -.005(6) .052(6) C215 .078(6) .136(9) .098(7) -.029(6) .001(5) .054(7) C216 .066(5) .098(6) .073(5) -.006(4) .004(4) .026(4) C3 .071(6) .087(6) .082(6) .011(5) .012(5) -.008(5) _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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 1460(380) #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 3120 #ActaC _refine_ls_number_parameters 426 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .068 #ActaC _refine_ls_R_factor_obs .046 #ActaC _refine_ls_wR_factor_all .052 #ActaC _refine_ls_wR_factor_obs .047 #ActaC _refine_ls_goodness_of_fit_all 1.592 #ActaC _refine_ls_goodness_of_fit_obs 1.823 #ActaC _refine_ls_shift/esd_max .054 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.678 #ActaC _refine_diff_density_max .796 #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 N12 2.216(5) . . ? Ag N22 2.301(4) . . ? Ag P 2.3411(16) . . ? B N11 1.540(9) . . ? B N21 1.556(8) . . ? B N31 1.522(7) . . ? B N41 1.534(8) . . ? N11 N12 1.363(7) . . ? N11 C15 1.347(10) . . ? N12 C13 1.323(9) . . ? C13 C14 1.361(13) . . ? C13 H13 .86(5) . . ? C14 C15 1.369(12) . . ? C14 H14 .96(6) . . ? C15 H15 .88(7) . . ? N21 N22 1.355(7) . . ? N21 C25 1.339(7) . . ? N22 C23 1.331(8) . . ? C23 C24 1.363(10) . . ? C23 H23 1.00(5) . . ? C24 C25 1.351(11) . . ? C24 H24 .87(6) . . ? C25 H25 .92(5) . . ? N31 N32 1.358(6) . . ? N31 C35 1.346(8) . . ? N32 C33 1.339(8) . . ? C33 C34 1.350(11) . . ? C33 H33 .89(6) . . ? C34 C35 1.361(10) . . ? C34 H34 .82(5) . . ? C35 H35 .94(5) . . ? N41 N42 1.372(7) . . ? N41 C45 1.335(11) . . ? N42 C43 1.317(11) . . ? C43 C44 1.363(17) . . ? C43 H43 .91(6) . . ? C44 C45 1.360(12) . . ? C44 H44 .93(9) . . ? C45 H45 .91(5) . . ? P C111 1.824(6) . . ? P C211 1.805(6) . . ? P C3 1.815(10) . . ? C111 C112 1.365(10) . . ? C111 C116 1.378(9) . . ? C112 C113 1.385(10) . . ? C112 H112 .88(6) . . ? C113 C114 1.347(12) . . ? C113 H113 1.02(7) . . ? C114 C115 1.347(14) . . ? C114 H114 .95(6) . . ? C115 C116 1.394(12) . . ? C115 H115 .85(6) . . ? C116 H116 .99(8) . . ? C211 C212 1.365(11) . . ? C211 C216 1.383(10) . . ? C212 C213 1.384(13) . . ? C212 H212 .82(7) . . ? C213 C214 1.358(16) . . ? C213 H213 .99(8) . . ? C214 C215 1.326(15) . . ? C214 H214 1.03(7) . . ? C215 C216 1.390(14) . . ? C215 H215 .77(8) . . ? C216 H216 1.12(8) . . ? C3 H3a 1.00(6) . . ? C3 H3b .86(7) . . ? C3 H3c .93(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 Ag 4.963(2) . 3_666 ? Ag B 3.432(7) . . ? Ag N11 3.158(5) . . ? Ag C13 3.241(8) . . ? Ag N21 3.249(4) . . ? Ag N22 3.792(5) . 3_666 ? Ag C23 3.124(6) . 3_666 ? Ag C23 3.327(6) . . ? Ag C24 3.498(7) . 3_666 ? Ag N31 3.406(5) . . ? Ag N32 4.062(5) . . ? Ag C34 4.046(7) . 3_766 ? Ag C35 3.702(8) . . ? Ag C111 3.486(6) . . ? Ag C112 3.559(7) . . ? Ag C211 3.594(6) . . ? Ag C212 4.016(9) . . ? Ag C3 3.400(10) . . ? Ag H13 3.29(5) . . ? Ag H23 3.01(5) . 3_666 ? Ag H23 3.33(5) . . ? Ag H24 3.59(6) . 3_666 ? Ag H34 3.28(5) . 3_766 ? Ag H35 3.76(6) . . ? Ag H112 3.01(6) . . ? Ag H212 3.66(6) . . ? Ag H3a 3.43(7) . . ? Ag H3b 3.36(8) . . ? B N12 2.542(9) . . ? B C15 2.603(11) . . ? B N22 2.515(9) . . ? B C25 2.638(10) . . ? B N32 2.497(8) . . ? B C35 2.593(9) . . ? B N42 2.526(8) . . ? B C45 2.598(11) . . ? B H15 2.75(7) . . ? B H25 2.82(5) . . ? B H35 2.87(5) . . ? B H45 2.77(6) . . ? N11 C13 2.137(9) . . ? N11 C14 2.207(10) . . ? N11 N21 2.554(7) . . ? N11 N22 3.048(7) . . ? N11 N31 2.490(6) . . ? N11 C35 2.943(8) . . ? N11 N41 2.503(7) . . ? N11 N42 3.093(7) . . ? N11 H13 2.93(5) . . ? N11 H15 1.92(7) . . ? N11 H35 2.72(5) . . ? N12 C14 2.232(10) . . ? N12 C15 2.208(10) . . ? N12 N21 3.163(6) . . ? N12 N22 3.056(7) . . ? N12 N31 3.024(7) . . ? N12 C35 3.170(9) . . ? N12 H13 1.87(5) . . ? N12 H23 2.91(5) . 3_666 ? N12 H35 2.81(6) . . ? C13 C15 2.155(12) . . ? C13 H14 2.09(6) . . ? C14 H13 2.04(5) . . ? C14 H15 2.07(7) . . ? C15 N41 2.909(10) . . ? C15 N42 3.101(11) . . ? C15 H14 2.09(6) . . ? N21 C23 2.144(9) . . ? N21 C24 2.186(9) . . ? N21 N31 2.514(6) . . ? N21 N32 2.903(6) . . ? N21 N41 2.504(7) . . ? N21 N42 3.003(7) . . ? N21 H25 1.95(5) . . ? N22 C24 2.217(8) . . ? N22 C25 2.195(8) . . ? N22 N31 3.067(7) . . ? N22 N32 3.386(7) . . ? N22 P 4.023(5) . . ? N22 H23 1.95(6) . . ? N22 H214 2.88(7) . 2_656 ? C23 C25 2.159(10) . . ? C23 P 4.135(6) . 3_666 ? C23 H24 1.99(5) . . ? C23 H214 2.85(6) . 2_656 ? C24 P 3.863(7) . 3_666 ? C24 H23 2.19(5) . . ? C24 H25 2.09(6) . . ? C25 N41 2.961(9) . . ? C25 N42 3.066(10) . . ? C25 P 4.081(7) . 3_666 ? C25 H24 2.02(6) . . ? N31 C33 2.126(8) . . ? N31 C34 2.194(8) . . ? N31 N41 2.501(6) . . ? N31 C45 2.934(9) . . ? N31 H33 2.94(5) . . ? N31 H34 2.97(5) . . ? N31 H35 2.03(6) . . ? N31 H45 2.61(6) . . ? N32 C34 2.240(9) . . ? N32 C35 2.217(9) . . ? N32 N41 3.173(7) . . ? N32 C45 3.326(9) . . ? N32 H14 2.73(6) . 2_655 ? N32 H33 1.89(5) . . ? N32 H45 2.88(6) . . ? N32 H214 2.92(7) . 2_656 ? N32 H215 3.00(8) . 2_656 ? C33 C35 2.147(10) . . ? C33 H34 1.98(5) . . ? C34 H33 2.05(6) . . ? C34 H35 2.07(5) . . ? C35 H34 1.95(5) . . ? N41 C43 2.131(9) . . ? N41 C44 2.186(11) . . ? N41 H15 2.57(7) . . ? N41 H25 2.64(5) . . ? N41 H43 3.00(6) . . ? N41 H45 1.94(6) . . ? N42 C44 2.226(14) . . ? N42 C45 2.214(11) . . ? N42 H15 2.59(7) . . ? N42 H25 2.60(5) . . ? N42 H43 1.94(6) . . ? N42 H216 2.71(8) . 3_666 ? C43 C45 2.159(12) . . ? C43 H44 2.17(9) . . ? C43 H3c 2.89(6) . 1_554 ? C44 H43 2.04(6) . . ? C44 H45 2.09(5) . . ? C45 H44 1.92(8) . . ? P C112 2.762(8) . . ? P C113 4.069(8) . . ? P C115 4.111(9) . . ? P C116 2.817(8) . . ? P C212 2.753(9) . . ? P C213 4.058(10) . . ? P C215 4.085(11) . . ? P C216 2.806(8) . . ? P H112 2.80(6) . . ? P H116 2.83(7) . . ? P H212 2.73(6) . . ? P H216 2.92(8) . . ? P H3a 2.33(6) . . ? P H3b 2.20(7) . . ? P H3c 2.32(6) . . ? C111 C113 2.397(10) . . ? C111 C114 2.760(10) . . ? C111 C115 2.405(10) . . ? C111 C211 2.866(8) . . ? C111 C3 2.864(11) . . ? C111 H112 1.94(6) . . ? C111 H116 2.00(7) . . ? C111 H3c 2.97(6) . . ? C112 C114 2.363(11) . . ? C112 C115 2.725(12) . . ? C112 C116 2.352(11) . . ? C112 H35 2.94(6) . 3_766 ? C112 H113 2.07(7) . . ? C113 C115 2.344(13) . . ? C113 C116 2.732(12) . . ? C113 H112 1.97(6) . . ? C113 H114 1.99(6) . . ? C114 C116 2.371(12) . . ? C114 H113 2.08(7) . . ? C114 H115 1.99(6) . . ? C115 H114 1.99(6) . . ? C115 H116 2.13(8) . . ? C116 C211 3.213(10) . . ? C116 H115 1.87(5) . . ? C211 C213 2.400(11) . . ? C211 C214 2.792(12) . . ? C211 C215 2.393(13) . . ? C211 C3 2.881(11) . . ? C211 H116 2.76(7) . . ? C211 H212 1.86(7) . . ? C211 H216 2.14(8) . . ? C212 C214 2.382(14) . . ? C212 C215 2.688(15) . . ? C212 C216 2.347(13) . . ? C212 H213 2.00(7) . . ? C213 C215 2.303(16) . . ? C213 C216 2.726(13) . . ? C213 H212 1.96(6) . . ? C213 H214 2.11(7) . . ? C213 H215 2.96(8) . . ? C214 C216 2.389(13) . . ? C214 H213 2.10(8) . . ? C214 H215 1.78(8) . . ? C215 H214 2.02(7) . . ? C215 H216 2.21(8) . . ? C216 C3 3.093(12) . . ? C216 H215 1.92(8) . . ? C216 H3c 2.94(6) . . ? C3 H216 2.51(8) . . ? H13 H14 2.53(7) . . ? H14 H15 2.55(9) . . ? H23 H24 2.58(7) . . ? H24 H25 2.53(8) . . ? H33 H34 2.48(8) . . ? H34 H35 2.39(7) . . ? H44 H45 2.35(10) . . ? H112 H113 2.30(9) . . ? H113 H114 2.36(9) . . ? H114 H115 2.35(9) . . ? H115 H116 2.28(9) . . ? H212 H213 2.24(9) . . ? H213 H214 2.51(11) . . ? H214 H215 2.13(10) . . ? H215 H216 2.45(11) . . ? H216 H3b 2.46(10) . . ? H216 H3c 2.22(10) . . ? H3a H3b 1.48(10) . . ? H3a H3c 1.57(9) . . ? H3b H3c 1.54(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 N12 Ag N22 85.12(17) . . . ? N12 Ag P 154.76(13) . . . ? N22 Ag P 120.11(13) . . . ? N11 B N21 111.2(5) . . . ? N11 B N31 108.8(5) . . . ? N11 B N41 109.1(5) . . . ? N21 B N31 109.5(5) . . . ? N21 B N41 108.3(5) . . . ? N31 B N41 109.9(5) . . . ? B N11 N12 122.2(5) . . . ? B N11 C15 128.6(6) . . . ? N12 N11 C15 109.1(5) . . . ? Ag N12 N11 122.0(4) . . . ? Ag N12 C13 131.0(5) . . . ? N11 N12 C13 105.4(5) . . . ? N12 C13 C14 112.5(7) . . . ? N12 C13 H13 116(3) . . . ? C14 C13 H13 132(3) . . . ? C13 C14 C15 104.3(7) . . . ? C13 C14 H14 128(3) . . . ? C15 C14 H14 127(3) . . . ? N11 C15 C14 108.7(7) . . . ? N11 C15 H15 118(5) . . . ? C14 C15 H15 133(5) . . . ? B N21 N22 119.4(4) . . . ? B N21 C25 131.3(5) . . . ? N22 N21 C25 109.1(5) . . . ? Ag N22 N21 123.3(3) . . . ? Ag N22 C23 130.8(4) . . . ? N21 N22 C23 105.9(5) . . . ? N22 C23 C24 110.8(6) . . . ? N22 C23 H23 113(3) . . . ? C24 C23 H23 136(3) . . . ? C23 C24 C25 105.5(6) . . . ? C23 C24 H24 125(4) . . . ? C25 C24 H24 129(4) . . . ? N21 C25 C24 108.7(6) . . . ? N21 C25 H25 118(3) . . . ? C24 C25 H25 133(3) . . . ? B N31 N32 120.2(4) . . . ? B N31 C35 129.3(5) . . . ? N32 N31 C35 110.1(5) . . . ? N31 N32 C33 104.0(5) . . . ? N32 C33 C34 112.8(6) . . . ? N32 C33 H33 115(4) . . . ? C34 C33 H33 132(4) . . . ? C33 C34 C35 104.7(6) . . . ? C33 C34 H34 130(4) . . . ? C35 C34 H34 124(4) . . . ? N31 C35 C34 108.3(6) . . . ? N31 C35 H35 124(3) . . . ? C34 C35 H35 127(3) . . . ? B N41 N42 120.6(5) . . . ? B N41 C45 129.7(5) . . . ? N42 N41 C45 109.7(5) . . . ? N41 N42 C43 104.8(6) . . . ? N42 C43 C44 112.3(7) . . . ? N42 C43 H43 121(4) . . . ? C44 C43 H43 127(4) . . . ? C43 C44 C45 104.9(9) . . . ? C43 C44 H44 142(5) . . . ? C45 C44 H44 112(5) . . . ? N41 C45 C44 108.4(8) . . . ? N41 C45 H45 118(4) . . . ? C44 C45 H45 133(4) . . . ? Ag P C111 113.1(2) . . . ? Ag P C211 119.7(2) . . . ? Ag P C3 109.1(3) . . . ? C111 P C211 104.4(3) . . . ? C111 P C3 103.8(4) . . . ? C211 P C3 105.5(4) . . . ? P C111 C112 119.3(5) . . . ? P C111 C116 122.6(5) . . . ? C112 C111 C116 118.0(6) . . . ? C111 C112 C113 121.2(7) . . . ? C111 C112 H112 118(4) . . . ? C113 C112 H112 120(4) . . . ? C112 C113 C114 119.7(8) . . . ? C112 C113 H113 118(4) . . . ? C114 C113 H113 122(4) . . . ? C113 C114 C115 120.9(8) . . . ? C113 C114 H114 120(4) . . . ? C115 C114 H114 119(4) . . . ? C114 C115 C116 119.8(8) . . . ? C114 C115 H115 128(4) . . . ? C116 C115 H115 111(4) . . . ? C111 C116 C115 120.4(8) . . . ? C111 C116 H116 114(4) . . . ? C115 C116 H116 126(4) . . . ? P C211 C212 120.0(6) . . . ? P C211 C216 122.8(5) . . . ? C212 C211 C216 117.3(7) . . . ? C211 C212 C213 121.6(9) . . . ? C211 C212 H212 115(4) . . . ? C213 C212 H212 124(4) . . . ? C212 C213 C214 120.6(10) . . . ? C212 C213 H213 113(4) . . . ? C214 C213 H213 126(4) . . . ? C213 C214 C215 118.1(10) . . . ? C213 C214 H214 124(4) . . . ? C215 C214 H214 118(4) . . . ? C214 C215 C216 123.1(10) . . . ? C214 C215 H215 113(6) . . . ? C216 C215 H215 123(6) . . . ? C211 C216 C215 119.2(8) . . . ? C211 C216 H216 117(4) . . . ? C215 C216 H216 123(4) . . . ? P C3 H3a 108(4) . . . ? P C3 H3b 105(5) . . . ? P C3 H3c 112(4) . . . ? H3a C3 H3b 104(6) . . . ? H3a C3 H3c 109(5) . . . ? H3b C3 H3c 119(6) . . . ? 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 14 _reflns_limit_k_min 0 _reflns_limit_k_max 20 _reflns_limit_l_min -15 _reflns_limit_l_max 15 _reflns_number_total 4755 #ActaC _reflns_number_observed 3120 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 10.288 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cpze _audit_creation_date 98-03-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(pyrazolyl)borate:ethyldiphenylphosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C26_H27_Ag1_B1_N8_P1 #ActaC _chemical_formula_weight 601.21 #ActaC _chemical_melting_point 143-146 #ActaC _computing_data_collection 'ENRAF-NONIUS CAD4 software' #ActaC _computing_cell_refinement 'ENRAF-NONIUS CAD4 software' #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 8.887(3) #ActaC _cell_length_b 20.450(6) #ActaC _cell_length_c 16.049(4) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 110.10(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 2739.1(14) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 10 #ActaC _cell_measurement_theta_min 20.8 #ActaC _cell_measurement_theta_max 24.6 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/c_1 #ActaC _symmetry_space_group_name_Hall -p_2ybc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _exptl_crystal_description tablet #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.45 #ActaC _exptl_crystal_size_mid 0.44 #ActaC _exptl_crystal_size_min 0.24 #ActaC _exptl_crystal_density_diffrn 1.458 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1224 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.82 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.72 #ActaC _exptl_absorpt_correction_T_max 0.82 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 10 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 5 12 -12 -5 12 12 -5 -12 12 5 -12 -12 9 0 0 -9 0 0 0 24 0 0 -24 0 0 0 10 0 0 -10 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 19.14 _diffrn_reflns_number 7945 #ActaC _diffrn_reflns_av_R_equivalents .033 #ActaC _diffrn_reflns_av_sigmaI/netI .039 #ActaC _diffrn_reflns_limit_h_min -10 #ActaC _diffrn_reflns_limit_h_max 5 #ActaC _diffrn_reflns_limit_k_min -24 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -19 #ActaC _diffrn_reflns_limit_l_max 19 #ActaC _diffrn_reflns_theta_min 1.68 #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 ? 0 104 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 108 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 B ? 0 4 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 32 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 4 .09 .095 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 -.01029(3) .130764(12) .280061(17) .05942(16) Uani ? ? B .2045(4) .23920(15) .4248(2) .0398(16) Uani ? ? N11 .1718(3) .20160(12) .26968(17) .0561(15) Uani ? ? N12 .2389(3) .24364(11) .33775(15) .0415(12) Uani ? ? C13 .3414(4) .28277(15) .3170(2) .0507(17) Uani ? ? C14 .3410(4) .26765(18) .2345(2) .066(2) Uani ? ? C15 .2343(5) .21672(19) .2082(2) .068(2) Uani ? ? N21 .0273(3) .25319(11) .41057(16) .0457(13) Uani ? ? N22 -.0875(3) .21308(12) .35655(18) .0562(15) Uani ? ? C23 -.2255(4) .23315(17) .3625(3) .070(2) Uani ? ? C24 -.2039(4) .28516(18) .4196(3) .074(2) Uani ? ? C25 -.0425(4) .29660(16) .4491(2) .061(2) Uani ? ? N31 .3132(3) .28806(11) .49046(15) .0446(13) Uani ? ? N32 .2859(3) .35420(12) .4845(2) .0635(16) Uani ? ? C33 .4129(5) .37983(16) .5465(2) .070(2) Uani ? ? C34 .5219(4) .33291(19) .5909(2) .068(2) Uani ? ? C35 .4552(4) .27527(15) .5536(2) .0517(17) Uani ? ? N41 .2419(3) .17011(11) .46293(15) .0404(12) Uani ? ? N42 .3713(3) .13653(12) .45807(19) .0565(15) Uani ? ? C43 .3890(4) .08757(16) .5150(3) .066(2) Uani ? ? C44 .2769(5) .08843(17) .5560(2) .066(2) Uani ? ? C45 .1869(4) .14161(15) .5222(2) .0517(17) Uani ? ? P -.11956(11) .02781(4) .22854(6) .0512(5) Uani ? ? C111 -.3181(4) .01519(14) .2342(2) .0462(16) Uani ? ? C112 -.3733(4) .05762(16) .2837(2) .061(2) Uani ? ? C113 -.5213(5) .0482(2) .2931(3) .081(3) Uani ? ? C114 -.6111(5) -.0042(3) .2542(4) .095(3) Uani ? ? C115 -.5588(5) -.0464(2) .2045(3) .090(3) Uani ? ? C116 -.4130(4) -.03712(16) .1940(2) .065(2) Uani ? ? C211 -.0043(4) -.03995(15) .2917(2) .0527(18) Uani ? ? C212 .0827(4) -.02949(18) .3804(3) .066(2) Uani ? ? C213 .1701(5) -.0790(2) .4324(3) .087(3) Uani ? ? C214 .1728(5) -.1396(2) .3969(4) .096(3) Uani ? ? C215 .0879(6) -.1507(2) .3093(4) .097(3) Uani ? ? C216 -.0012(4) -.10163(19) .2563(3) .076(2) Uani ? ? C31 -.1398(6) .0114(2) .1136(3) .097(3) Uani ? ? C32a -.1874(13) .0572(4) .0548(6) .094(6) Uani ? ? C32b -.0253(14) .0372(6) .0822(7) .120(8) Uani ? ? H13 .40414 .31623 .35400 .06230 Uiso ? ? H14 .40135 .28780 .20255 .08570 Uiso ? ? H15 .20892 .19497 .15274 .08660 Uiso ? ? H23 -.32627 .21367 .33164 .08610 Uiso ? ? H24 -.28343 .30839 .43461 .09250 Uiso ? ? H25 .01153 .32990 .48983 .07500 Uiso ? ? H33 .42716 .42541 .55826 .08310 Uiso ? ? H34 .62165 .33924 .63749 .07880 Uiso ? ? H35 .50136 .23298 .56921 .06270 Uiso ? ? H43 .47046 .05521 .52577 .07960 Uiso ? ? H44 .26653 .05881 .59885 .08360 Uiso ? ? H45 .09897 .15638 .53810 .06690 Uiso ? ? H112 -.30916 .09410 .31169 .07760 Uiso ? ? H113 -.55887 .07806 .32663 .10830 Uiso ? ? H114 -.71161 -.01155 .26138 .11890 Uiso ? ? H115 -.62376 -.08246 .17665 .10740 Uiso ? ? H116 -.37718 -.06702 .15945 .07950 Uiso ? ? H212 .08160 .01260 .40531 .08290 Uiso ? ? H213 .22928 -.07135 .49317 .10560 Uiso ? ? H214 .23414 -.17370 .43328 .11950 Uiso ? ? H215 .08925 -.19286 .28489 .11890 Uiso ? ? H216 -.06167 -.11006 .19596 .09440 Uiso ? ? H31a1 -.21550 -.02393 .09325 .06250 Uiso ? ? H31a2 -.03863 -.00336 .11288 .06250 Uiso ? ? H31b1 -.24252 .02647 .07654 .06250 Uiso ? ? H31b2 -.13656 -.03536 .10670 .06250 Uiso ? ? H32a1 -.11110 .09123 .07142 .13740 Uiso ? ? H32a2 -.28830 .07213 .05392 .13740 Uiso ? ? H32a3 -.19482 .04018 -.00125 .13740 Uiso ? ? H32b1 -.05215 .02537 .02144 .18700 Uiso ? ? H32b2 .07440 .02170 .11609 .18700 Uiso ? ? H32b3 -.03127 .08364 .08625 .18700 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 .0682(2) .04222(15) .06202(18) -.01762(13) .01489(13) -.00808(13) B .043(2) .0338(18) .040(2) -.0026(15) .0106(16) .0006(15) N11 .0694(18) .0542(16) .0446(16) -.0209(14) .0195(14) -.0113(13) N12 .0454(14) .0376(13) .0386(14) -.0078(11) .0105(11) -.0005(11) C13 .049(2) .0450(18) .058(2) -.0104(15) .0173(16) .0024(16) C14 .072(2) .072(2) .062(2) -.014(2) .034(2) .006(2) C15 .086(3) .081(3) .041(2) -.014(2) .025(2) -.0058(19) N21 .0440(14) .0371(14) .0522(15) .0029(11) .0117(12) -.0033(12) N22 .0418(16) .0470(16) .074(2) -.0029(13) .0118(14) -.0129(14) C23 .045(2) .060(2) .101(3) .0036(18) .021(2) -.005(2) C24 .055(2) .068(2) .100(3) .0167(19) .027(2) -.011(2) C25 .060(2) .053(2) .067(2) .0098(17) .0196(19) -.0112(18) N31 .0494(15) .0365(14) .0430(15) -.0021(11) .0097(12) -.0022(11) N32 .069(2) .0378(15) .070(2) -.0014(13) .0075(16) -.0047(14) C33 .080(3) .048(2) .072(2) -.020(2) .015(2) -.0191(19) C34 .067(2) .069(2) .054(2) -.016(2) .0036(18) -.010(2) C35 .051(2) .052(2) .0462(19) -.0034(16) .0104(16) -.0016(16) N41 .0417(14) .0364(13) .0444(15) .0015(11) .0165(12) .0016(11) N42 .0553(17) .0450(16) .0763(19) .0093(13) .0319(15) .0066(14) C43 .068(2) .043(2) .079(3) .0139(17) .016(2) .0111(19) C44 .086(3) .055(2) .057(2) .000(2) .024(2) .0156(18) C45 .062(2) .049(2) .051(2) .0010(16) .0290(17) .0057(16) P .0635(6) .0455(5) .0509(5) -.0179(4) .0276(4) -.0120(4) C111 .0479(18) .0392(17) .0479(19) -.0035(14) .0117(15) .0061(14) C112 .073(2) .055(2) .058(2) .0003(18) .026(2) .0059(17) C113 .079(3) .090(3) .086(3) .027(3) .043(3) .023(3) C114 .052(3) .119(4) .117(4) .011(3) .032(3) .031(3) C115 .058(3) .091(3) .110(4) -.020(2) .016(2) .001(3) C116 .055(2) .056(2) .081(3) -.0090(18) .019(2) -.008(2) C211 .0433(18) .053(2) .069(2) -.0111(16) .0284(17) -.0146(17) C212 .060(2) .066(2) .074(3) .001(2) .023(2) -.006(2) C213 .062(3) .100(3) .091(3) .004(2) .017(2) .002(3) C214 .058(3) .077(3) .150(5) .012(2) .034(3) .019(3) C215 .069(3) .062(3) .154(5) .002(2) .030(3) -.020(3) C216 .066(2) .059(2) .101(3) -.005(2) .027(2) -.025(2) C31 .143(4) .097(3) .068(3) -.054(3) .059(3) -.027(3) C32a .141(9) .088(6) .064(6) .023(6) .049(6) .016(5) C32b .121(8) .179(11) .092(7) -.032(8) .080(7) -.021(7) _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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 9883(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 3588 #ActaC _refine_ls_number_parameters 344 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .045 #ActaC _refine_ls_R_factor_obs .031 #ActaC _refine_ls_wR_factor_all .036 #ActaC _refine_ls_wR_factor_obs .033 #ActaC _refine_ls_goodness_of_fit_all 1.442 #ActaC _refine_ls_goodness_of_fit_obs 1.535 #ActaC _refine_ls_shift/esd_max .115 #ActaC _refine_ls_shift/esd_mean .002 #ActaC _refine_diff_density_min -.39 #ActaC _refine_diff_density_max .274 #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 N11 2.220(3) . . ? Ag N22 2.322(3) . . ? Ag P 2.3469(10) . . ? B N12 1.532(5) . . ? B N21 1.539(4) . . ? B N31 1.530(4) . . ? B N41 1.530(4) . . ? N11 N12 1.357(3) . . ? N11 C15 1.325(5) . . ? N12 C13 1.338(4) . . ? C13 C14 1.358(5) . . ? C13 H13 .951(3) . . ? C14 C15 1.374(5) . . ? C14 H14 .954(4) . . ? C15 H15 .950(4) . . ? N21 N22 1.363(3) . . ? N21 C25 1.349(5) . . ? N22 C23 1.328(5) . . ? C23 C24 1.373(6) . . ? C23 H23 .949(3) . . ? C24 C25 1.367(5) . . ? C24 H24 .949(4) . . ? C25 H25 .952(3) . . ? N31 N32 1.372(3) . . ? N31 C35 1.345(3) . . ? N32 C33 1.329(4) . . ? C33 C34 1.376(5) . . ? C33 H33 .951(3) . . ? C34 C35 1.362(5) . . ? C34 H34 .951(3) . . ? C35 H35 .953(3) . . ? N41 N42 1.364(4) . . ? N41 C45 1.344(5) . . ? N42 C43 1.328(5) . . ? C43 C44 1.370(6) . . ? C43 H43 .952(4) . . ? C44 C45 1.349(5) . . ? C44 H44 .944(4) . . ? C45 H45 .950(4) . . ? P C111 1.817(4) . . ? P C211 1.812(3) . . ? P C31 1.823(5) . . ? C111 C112 1.375(5) . . ? C111 C116 1.378(4) . . ? C112 C113 1.388(7) . . ? C112 H112 .952(3) . . ? C113 C114 1.353(7) . . ? C113 H113 .947(5) . . ? C114 C115 1.361(8) . . ? C114 H114 .951(5) . . ? C115 C116 1.375(6) . . ? C115 H115 .948(4) . . ? C116 H116 .951(4) . . ? C211 C212 1.382(5) . . ? C211 C216 1.388(5) . . ? C212 C213 1.370(6) . . ? C212 H212 .951(4) . . ? C213 C214 1.368(7) . . ? C213 H213 .949(4) . . ? C214 C215 1.368(8) . . ? C214 H214 .951(5) . . ? C215 C216 1.377(6) . . ? C215 H215 .948(5) . . ? C216 H216 .949(4) . . ? C31 C32a 1.293(10) . . ? C31 C32b 1.386(14) . . ? C31 H31a1 .964(5) . . ? C31 H31a2 .952(6) . . ? C31 H31b1 .953(5) . . ? C31 H31b2 .964(5) . . ? C32a C32b 1.415(16) . . ? C32a H31b1 .935(11) . . ? C32a H32a1 .945(10) . . ? C32a H32a2 .943(12) . . ? C32a H32a3 .945(10) . . ? C32b H31a2 .993(12) . . ? C32b H32a1 1.319(12) . . ? C32b H32b1 .952(11) . . ? C32b H32b2 .922(10) . . ? C32b H32b3 .954(12) . . ? H31a1 H31b2 .6995(2) . . ? H32a1 H32b3 .6841(2) . . ? 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 B 3.303(3) . . ? Ag N12 3.111(2) . . ? Ag C15 3.297(4) . . ? Ag N21 3.207(3) . . ? Ag C23 3.396(4) . . ? Ag N41 3.125(2) . . ? Ag N42 3.608(2) . . ? Ag C45 3.680(3) . . ? Ag C111 3.497(3) . . ? Ag C112 3.575(4) . . ? Ag C211 3.496(3) . . ? Ag C212 3.619(4) . . ? Ag C31 3.509(4) . . ? Ag C32a 3.729(8) . . ? Ag C32b 3.670(12) . . ? Ag H15 3.5257(7) . . ? Ag H23 3.6115(9) . . ? Ag H34 3.3416(9) . 4_454 ? Ag H112 2.9667(9) . . ? Ag H212 3.0690(7) . . ? Ag H215 3.7530(10) . 2 ? Ag H31a2 3.7844(8) . . ? Ag H32a1 3.2568(8) . . ? Ag H32b2 3.7186(7) . . ? Ag H32b3 3.2000(8) . . ? B N11 2.526(5) . . ? B C13 2.591(5) . . ? B N22 2.503(4) . . ? B C25 2.634(5) . . ? B N32 2.548(4) . . ? B C35 2.571(4) . . ? B N42 2.519(4) . . ? B C45 2.573(5) . . ? B H13 2.882(4) . . ? B H25 2.950(4) . . ? B H35 2.853(3) . . ? B H45 2.868(4) . . ? N11 C13 2.195(4) . . ? N11 C14 2.233(5) . . ? N11 N21 3.142(4) . . ? N11 N22 3.085(5) . . ? N11 N41 3.016(4) . . ? N11 N42 3.220(4) . . ? N11 H15 2.019(3) . . ? N12 C14 2.201(5) . . ? N12 C15 2.138(5) . . ? N12 N21 2.540(4) . . ? N12 N22 3.081(4) . . ? N12 N31 2.481(3) . . ? N12 N32 3.187(4) . . ? N12 C35 3.397(4) . . ? N12 N41 2.502(3) . . ? N12 N42 2.890(3) . . ? N12 H13 2.041(2) . . ? C13 C15 2.154(5) . . ? C13 N31 2.881(5) . . ? C13 N32 3.242(5) . . ? C13 H14 2.084(4) . . ? C14 H13 2.059(4) . . ? C14 H15 2.062(3) . . ? C15 H14 2.102(4) . . ? N21 C23 2.149(4) . . ? N21 C24 2.207(5) . . ? N21 N31 2.524(3) . . ? N21 N32 3.014(3) . . ? N21 N41 2.476(3) . . ? N21 C45 2.947(4) . . ? N21 H25 2.055(3) . . ? N21 H45 2.760(2) . . ? N22 C24 2.233(5) . . ? N22 C25 2.208(4) . . ? N22 N41 2.970(3) . . ? N22 C45 3.271(4) . . ? N22 H23 2.020(3) . . ? N22 H215 2.971(3) . 2 ? C23 C25 2.170(5) . . ? C23 H24 2.093(4) . . ? C23 H112 2.981(4) . . ? C24 H23 2.063(4) . . ? C24 H25 2.071(3) . . ? C25 N31 3.003(5) . . ? C25 N32 3.015(5) . . ? C25 H24 2.087(4) . . ? N31 C33 2.137(4) . . ? N31 C34 2.197(4) . . ? N31 N41 2.494(3) . . ? N31 N42 3.213(4) . . ? N31 C45 3.299(4) . . ? N31 H13 2.645(3) . . ? N31 H25 2.811(3) . . ? N31 H35 2.052(2) . . ? N32 C34 2.246(4) . . ? N32 C35 2.225(4) . . ? N32 H13 2.758(3) . . ? N32 H25 2.519(3) . . ? N32 H33 2.019(3) . . ? N32 H216 2.988(3) . 2 ? N32 H31a1 2.761(3) . 2 ? N32 H31b2 2.769(3) . 2 ? C33 C35 2.167(5) . . ? C33 H34 2.098(3) . . ? C33 H32a2 2.795(4) . 4_655 ? C34 H33 2.064(4) . . ? C34 H35 2.071(4) . . ? C34 H32a2 2.767(4) . 4_655 ? C35 N41 2.905(4) . . ? C35 N42 3.189(4) . . ? C35 H14 2.897(4) . 4 ? C35 H34 2.084(3) . . ? N41 C43 2.122(4) . . ? N41 C44 2.191(4) . . ? N41 H35 2.679(2) . . ? N41 H45 2.050(3) . . ? N42 C44 2.247(5) . . ? N42 C45 2.218(5) . . ? N42 H35 2.644(3) . . ? N42 H43 2.016(2) . . ? N42 H113 2.677(3) . 1_655 ? C43 C45 2.146(5) . . ? C43 H44 2.085(5) . . ? C44 H43 2.057(4) . . ? C44 H45 2.050(4) . . ? C44 H212 2.895(3) . . ? C45 H44 2.069(3) . . ? P C112 2.759(4) . . ? P C113 4.067(5) . . ? P C115 4.081(5) . . ? P C116 2.807(4) . . ? P C212 2.744(4) . . ? P C213 4.038(4) . . ? P C215 4.095(4) . . ? P C216 2.827(4) . . ? P C32a 2.710(9) . . ? P C32b 2.758(13) . . ? P H34 3.5365(11) . 4_454 ? P H112 2.8290(11) . . ? P H114 3.5716(15) . 1_655 ? P H116 2.9132(10) . . ? P H212 2.8027(10) . . ? P H216 2.9449(12) . . ? P H31a1 2.2997(10) . . ? P H31a2 2.2993(11) . . ? P H31b1 2.3051(10) . . ? P H31b2 2.3049(10) . . ? P H32a1 2.8595(11) . . ? P H32a2 2.8347(10) . . ? P H32a3 3.5237(13) . . ? P H32b1 3.5745(13) . . ? P H32b2 2.8952(12) . . ? P H32b3 2.8923(11) . . ? C111 C113 2.404(6) . . ? C111 C114 2.759(6) . . ? C111 C115 2.385(5) . . ? C111 C211 2.852(4) . . ? C111 C31 2.895(7) . . ? C111 H44 2.972(3) . 3_556 ? C111 H112 2.022(3) . . ? C111 H116 2.027(3) . . ? C111 H31a1 2.830(4) . . ? C111 H31b1 2.842(4) . . ? C112 C114 2.366(6) . . ? C112 C115 2.724(5) . . ? C112 C116 2.367(5) . . ? C112 H44 2.982(3) . 3_556 ? C112 H113 2.037(4) . . ? C113 C115 2.356(7) . . ? C113 C116 2.748(6) . . ? C113 H112 2.034(5) . . ? C113 H114 2.005(4) . . ? C114 C116 2.378(7) . . ? C114 H113 2.006(6) . . ? C114 H115 2.007(6) . . ? C114 H32b2 2.957(4) . 1_455 ? C115 H114 2.010(5) . . ? C115 H116 2.026(5) . . ? C116 C31 3.271(7) . . ? C116 H115 2.021(4) . . ? C116 H31a1 2.779(4) . . ? C211 C213 2.394(5) . . ? C211 C214 2.767(5) . . ? C211 C215 2.393(5) . . ? C211 C31 2.892(5) . . ? C211 H114 2.866(4) . 1_655 ? C211 H212 2.026(3) . . ? C211 H216 2.035(3) . . ? C211 H31a2 2.879(4) . . ? C211 H31b2 2.795(3) . . ? C212 C214 2.374(6) . . ? C212 C215 2.736(6) . . ? C212 C216 2.382(6) . . ? C212 H213 2.021(3) . . ? C213 C215 2.366(7) . . ? C213 C216 2.749(6) . . ? C213 H212 2.019(5) . . ? C213 H214 2.018(5) . . ? C214 C216 2.385(6) . . ? C214 H45 2.961(6) . 3_556 ? C214 H213 2.013(5) . . ? C214 H215 2.013(6) . . ? C215 H214 2.023(5) . . ? C215 H216 2.026(5) . . ? C216 C31 3.189(6) . . ? C216 H215 2.021(4) . . ? C216 H31a2 2.987(4) . . ? C216 H31b2 2.658(4) . . ? C31 H116 2.938(6) . . ? C31 H216 2.787(5) . . ? C31 H32a1 1.819(5) . . ? C31 H32a2 1.825(5) . . ? C31 H32a3 1.833(4) . . ? C31 H32b1 1.915(6) . . ? C31 H32b2 1.902(6) . . ? C31 H32b3 1.896(5) . . ? C32a H31a1 1.817(9) . . ? C32a H31a2 1.817(9) . . ? C32a H31b2 2.054(9) . . ? C32a H32b1 1.611(12) . . ? C32a H32b2 2.310(11) . . ? C32a H32b3 1.412(11) . . ? C32b C32b 3.208(17) . 3 ? C32b H31a1 2.159(13) . . ? C32b H31b1 1.914(12) . . ? C32b H31b2 1.899(13) . . ? C32b H32a2 2.335(12) . . ? C32b H32a3 1.637(9) . . ? C32b H32b1 2.380(13) . 3 ? H13 H14 2.4909(6) . . ? H13 H116 2.4019(7) . 2 ? H14 H15 2.4956(5) . . ? H23 H24 2.4890(5) . . ? H23 H112 2.4775(7) . . ? H24 H25 2.5007(8) . . ? H25 H32a1 2.5464(4) . 4 ? H25 H32b3 2.4637(5) . 4 ? H33 H34 2.4897(5) . . ? H33 H32a2 2.5540(9) . 4_655 ? H34 H35 2.5021(6) . . ? H34 H32a2 2.5421(5) . 4_655 ? H43 H43 2.5213(6) . 3_656 ? H43 H44 2.4751(6) . . ? H44 H45 2.4802(5) . . ? H112 H113 2.3357(7) . . ? H113 H114 2.3065(5) . . ? H114 H115 2.3003(4) . . ? H114 H32b2 2.5433(5) . 1_455 ? H115 H116 2.3224(7) . . ? H116 H31a1 2.2403(4) . . ? H212 H213 2.3209(4) . . ? H213 H214 2.3098(6) . . ? H214 H215 2.3185(5) . . ? H215 H216 2.3211(4) . . ? H216 H31a1 2.4778(4) . . ? H216 H31b2 2.0429(4) . . ? H31a1 H31a2 1.5514(5) . . ? H31a1 H31b1 1.0713(3) . . ? H31a1 H32a1 2.5988(6) . . ? H31a1 H32a2 2.0965(5) . . ? H31a1 H32a3 2.0602(4) . . ? H31a1 H32b1 2.3668(5) . . ? H31a2 H31b1 1.8081(5) . . ? H31a2 H31b2 1.0660(3) . . ? H31a2 H32a1 2.0748(5) . . ? H31a2 H32a2 2.5997(6) . . ? H31a2 H32a3 2.0801(4) . . ? H31a2 H32b1 1.5466(3) . . ? H31a2 H32b1 2.5875(5) . 3 ? H31a2 H32b2 1.1129(3) . . ? H31a2 H32b3 1.8361(5) . . ? H31b1 H31b2 1.5513(3) . . ? H31b1 H32a1 1.7864(4) . . ? H31b1 H32a2 1.0333(3) . . ? H31b1 H32a3 1.4767(3) . . ? H31b1 H32b1 2.1618(5) . . ? H31b1 H32b3 2.1714(6) . . ? H31b2 H32a2 2.5657(6) . . ? H31b2 H32a3 2.2448(4) . . ? H31b2 H32b1 2.1640(4) . . ? H31b2 H32b2 2.1691(6) . . ? H32a1 H32a2 1.5516(5) . . ? H32a1 H32a3 1.5516(3) . . ? H32a1 H32b1 1.7381(3) . . ? H32a1 H32b2 2.1075(5) . . ? H32a2 H32a3 1.5513(3) . . ? H32a2 H32b1 2.5184(7) . . ? H32a2 H32b3 2.1743(7) . . ? H32a3 H32b1 1.2307(4) . . ? H32a3 H32b2 2.5133(6) . . ? H32a3 H32b3 1.8632(3) . . ? H32b1 H32b1 1.6874(3) . 3 ? H32b1 H32b2 2.3531(5) . 3 ? H32b1 H32b2 1.5504(3) . . ? H32b1 H32b3 1.5504(3) . . ? H32b2 H32b3 1.5514(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 N11 Ag N22 85.53(10) . . . ? N11 Ag P 141.52(8) . . . ? N22 Ag P 132.46(8) . . . ? N12 B N21 111.6(2) . . . ? N12 B N31 108.2(3) . . . ? N12 B N41 109.6(3) . . . ? N21 B N31 110.7(3) . . . ? N21 B N41 107.6(3) . . . ? N31 B N41 109.2(2) . . . ? Ag N11 N12 118.9(2) . . . ? Ag N11 C15 135.3(2) . . . ? N12 N11 C15 105.8(3) . . . ? B N12 N11 121.8(2) . . . ? B N12 C13 128.9(2) . . . ? N11 N12 C13 109.1(3) . . . ? N12 C13 C14 109.4(3) . . . ? N12 C13 H13 125.4(4) . . . ? C14 C13 H13 125.2(4) . . . ? C13 C14 C15 104.1(4) . . . ? C13 C14 H14 127.8(3) . . . ? C15 C14 H14 128.2(4) . . . ? N11 C15 C14 111.7(3) . . . ? N11 C15 H15 124.3(4) . . . ? C14 C15 H15 124.0(4) . . . ? B N21 N22 119.1(2) . . . ? B N21 C25 131.5(2) . . . ? N22 N21 C25 109.1(3) . . . ? Ag N22 N21 118.7(2) . . . ? Ag N22 C23 135.3(2) . . . ? N21 N22 C23 106.0(3) . . . ? N22 C23 C24 111.5(3) . . . ? N22 C23 H23 124.2(4) . . . ? C24 C23 H23 124.3(4) . . . ? C23 C24 C25 104.7(4) . . . ? C23 C24 H24 127.7(4) . . . ? C25 C24 H24 127.6(4) . . . ? N21 C25 C24 108.7(3) . . . ? N21 C25 H25 125.7(3) . . . ? C24 C25 H25 125.6(4) . . . ? B N31 N32 122.8(2) . . . ? B N31 C35 126.8(2) . . . ? N32 N31 C35 110.0(2) . . . ? N31 N32 C33 104.6(2) . . . ? N32 C33 C34 112.3(3) . . . ? N32 C33 H33 123.8(3) . . . ? C34 C33 H33 123.9(3) . . . ? C33 C34 C35 104.6(3) . . . ? C33 C34 H34 127.8(4) . . . ? C35 C34 H34 127.6(4) . . . ? N31 C35 C34 108.5(3) . . . ? N31 C35 H35 125.6(3) . . . ? C34 C35 H35 125.9(3) . . . ? B N41 N42 120.9(3) . . . ? B N41 C45 127.0(3) . . . ? N42 N41 C45 110.0(2) . . . ? N41 N42 C43 104.1(3) . . . ? N42 C43 C44 112.8(3) . . . ? N42 C43 H43 123.5(4) . . . ? C44 C43 H43 123.7(4) . . . ? C43 C44 C45 104.2(3) . . . ? C43 C44 H44 127.6(4) . . . ? C45 C44 H44 128.2(4) . . . ? N41 C45 C44 109.0(3) . . . ? N41 C45 H45 125.8(3) . . . ? C44 C45 H45 125.3(4) . . . ? Ag P C111 113.65(10) . . . ? Ag P C211 113.76(10) . . . ? Ag P C31 114.01(16) . . . ? C111 P C211 103.60(15) . . . ? C111 P C31 105.4(2) . . . ? C211 P C31 105.4(2) . . . ? P C111 C112 119.0(2) . . . ? P C111 C116 122.4(3) . . . ? C112 C111 C116 118.6(3) . . . ? C111 C112 C113 120.9(3) . . . ? C111 C112 H112 119.5(4) . . . ? C113 C112 H112 119.6(4) . . . ? C112 C113 C114 119.4(4) . . . ? C112 C113 H113 120.3(4) . . . ? C114 C113 H113 120.4(5) . . . ? C113 C114 C115 120.4(5) . . . ? C113 C114 H114 119.9(6) . . . ? C115 C114 H114 119.7(5) . . . ? C114 C115 C116 120.7(4) . . . ? C114 C115 H115 119.6(5) . . . ? C116 C115 H115 119.7(5) . . . ? C111 C116 C115 120.0(4) . . . ? C111 C116 H116 119.9(4) . . . ? C115 C116 H116 120.1(4) . . . ? P C211 C212 117.8(3) . . . ? P C211 C216 123.6(3) . . . ? C212 C211 C216 118.6(3) . . . ? C211 C212 C213 120.8(4) . . . ? C211 C212 H212 119.4(3) . . . ? C213 C212 H212 119.8(4) . . . ? C212 C213 C214 120.2(4) . . . ? C212 C213 H213 120.2(5) . . . ? C214 C213 H213 119.6(5) . . . ? C213 C214 C215 119.7(4) . . . ? C213 C214 H214 119.9(5) . . . ? C215 C214 H214 120.4(5) . . . ? C214 C215 C216 120.7(4) . . . ? C214 C215 H215 119.7(5) . . . ? C216 C215 H215 119.6(5) . . . ? C211 C216 C215 119.9(4) . . . ? C211 C216 H216 120.0(3) . . . ? C215 C216 H216 120.1(4) . . . ? P C31 C32a 120.0(5) . . . ? P C31 C32b 117.9(5) . . . ? P C31 H31a1 107.2(4) . . . ? P C31 H31a2 107.8(3) . . . ? P C31 H31b1 108.2(4) . . . ? P C31 H31b2 107.6(4) . . . ? C32a C31 C32b 63.6(7) . . . ? C32a C31 H31a1 106.3(5) . . . ? C32a C31 H31a2 107.1(7) . . . ? C32a C31 H31b1 46.2(5) . . . ? C32a C31 H31b2 130.5(6) . . . ? C32b C31 H31a1 132.6(7) . . . ? C32b C31 H31a2 45.7(5) . . . ? C32b C31 H31b1 108.4(6) . . . ? C32b C31 H31b2 106.4(7) . . . ? H31a1 C31 H31a2 108.1(5) . . . ? H31a1 C31 H31b1 67.9(3) . . . ? H31a1 C31 H31b2 42.5(2) . . . ? H31a2 C31 H31b1 143.3(6) . . . ? H31a2 C31 H31b2 67.6(3) . . . ? H31b1 C31 H31b2 108.0(4) . . . ? C31 C32a C32b 61.4(7) . . . ? C31 C32a H31b1 47.4(5) . . . ? C31 C32a H32a1 107.7(8) . . . ? C31 C32a H32a2 108.5(10) . . . ? C31 C32a H32a3 109.1(8) . . . ? C32b C32a H31b1 107.4(9) . . . ? C32b C32a H32a1 64.4(8) . . . ? C32b C32a H32a2 163.7(10) . . . ? C32b C32a H32a3 85.4(10) . . . ? H31b1 C32a H32a1 143.8(10) . . . ? H31b1 C32a H32a2 66.8(8) . . . ? H31b1 C32a H32a3 103.6(9) . . . ? H32a1 C32a H32a2 110.6(9) . . . ? H32a1 C32a H32a3 110.4(12) . . . ? H32a2 C32a H32a3 110.5(9) . . . ? C31 C32b C32a 55.0(7) . . . ? C31 C32b H31a2 43.4(6) . . . ? C31 C32b H32a1 84.4(8) . . . ? C31 C32b H32b1 108.5(9) . . . ? C31 C32b H32b2 109.3(10) . . . ? C31 C32b H32b3 106.8(11) . . . ? C32a C32b H31a2 96.5(10) . . . ? C32a C32b H32a1 40.2(5) . . . ? C32a C32b H32b1 83.4(8) . . . ? C32a C32b H32b2 162.2(13) . . . ? C32a C32b H32b3 70.1(8) . . . ? H31a2 C32b H32a1 127.0(12) . . . ? H31a2 C32b H32b1 105.3(11) . . . ? H31a2 C32b H32b2 71.0(8) . . . ? H31a2 C32b H32b3 141.1(14) . . . ? H32a1 C32b H32b1 98.6(8) . . . ? H32a1 C32b H32b2 139.5(11) . . . ? H32a1 C32b H32b3 29.9(4) . . . ? H32b1 C32b H32b2 111.6(13) . . . ? H32b1 C32b H32b3 108.9(11) . . . ? H32b2 C32b H32b3 111.6(11) . . . ? C31 H31a1 H31b2 68.7(3) . . . ? C31 H31a2 C32b 90.9(8) . . . ? C31 H31b1 C32a 86.4(7) . . . ? C31 H31b2 H31a1 68.7(3) . . . ? C32a H32a1 C32b 75.3(8) . . . ? C32a H32a1 H32b3 119.3(6) . . . ? C32b H32a1 H32b3 44.0(5) . . . ? C32b H32b3 H32a1 106.1(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 10 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min -19 _reflns_limit_l_max 17 _reflns_number_total 4818 #ActaC _reflns_number_observed 3588 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .841 _reflns_d_resolution_low 12.103 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cpcy _audit_creation_date 98-03-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(pyrazolyl)borate:tri(cyclohexyl)phosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C30_H45_Ag1_B1_N8_P1 #ActaC _chemical_formula_weight 667.4 #ActaC _chemical_melting_point 225-227 #ActaC _computing_data_collection 'Enraf-Nonius Cad4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius Cad4 software' #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 25.784(3) #ActaC _cell_length_b 13.8550(10) #ActaC _cell_length_c 18.063(5) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 90.00000 #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 6453(2) #ActaC _cell_formula_units_Z 8 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 17.1 #ActaC _cell_measurement_theta_max 17.4 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting orthorhombic #ActaC _symmetry_space_group_name_H-M p_b_c_a #ActaC _symmetry_space_group_name_Hall -p_2ac_2ab #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z -x,-y,-z 1/2+x,+y,1/2-z 1/2-x,1/2+y,+z +x,1/2-y,1/2+z _exptl_crystal_description block #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.71 #ActaC _exptl_crystal_size_mid 0.42 #ActaC _exptl_crystal_size_min 0.21 #ActaC _exptl_crystal_density_diffrn 1.374 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2784 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.71 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.87 #ActaC _exptl_absorpt_correction_T_max 0.75 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molydenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 13 9 6 -13 -9 -6 -13 9 6 13 -9 -6 13 9 -6 13 -9 -6 13 -9 6 -13 9 -6 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number 6434 #ActaC _diffrn_reflns_av_R_equivalents .084 #ActaC _diffrn_reflns_av_sigmaI/netI .038 #ActaC _diffrn_reflns_limit_h_min -30 #ActaC _diffrn_reflns_limit_h_max 0 #ActaC _diffrn_reflns_limit_k_min -21 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -16 #ActaC _diffrn_reflns_limit_l_max 1 #ActaC _diffrn_reflns_theta_min 1.58 #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 ? 0 240 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 360 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 8 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 B ? 0 8 0 .001 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 64 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 8 .09 .095 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 .640080(14) .12586(3) .51352(2) .0556(2) Uani ? ? B .6338(2) -.0442(4) .3818(3) .043(3) Uani ? ? N11 .68039(13) .0217(3) .36753(19) .044(2) Uani ? ? N12 .68898(14) .1003(3) .4115(2) .051(2) Uani ? ? C13 .7311(2) .1417(4) .3865(3) .068(4) Uani ? ? C14 .7507(2) .0914(5) .3269(3) .086(4) Uani ? ? C15 .7183(2) .0164(4) .3171(3) .066(4) Uani ? ? N21 .64015(14) -.0939(2) .4588(2) .045(2) Uani ? ? N22 .63733(14) -.0395(3) .52135(18) .047(2) Uani ? ? C23 .6463(2) -.1002(3) .5772(2) .055(3) Uani ? ? C24 .6556(2) -.1922(3) .5516(3) .059(3) Uani ? ? C25 .65131(18) -.1861(3) .4763(3) .053(3) Uani ? ? N31 .58436(13) .0161(2) .38294(18) .044(2) Uani ? ? N32 .57695(16) .0887(3) .3328(2) .060(3) Uani ? ? C33 .5269(2) .1121(4) .3383(3) .064(3) Uani ? ? C34 .50266(18) .0559(4) .3904(3) .067(4) Uani ? ? C35 .53960(18) -.0041(4) .4176(2) .055(3) Uani ? ? N41 .62907(15) -.1202(3) .3212(2) .053(2) Uani ? ? N42 .6668(2) -.1863(3) .3076(2) .081(3) Uani ? ? C43 .6481(3) -.2402(4) .2521(3) .090(5) Uani ? ? C44 .5998(3) -.2107(4) .2295(3) .083(4) Uani ? ? C45 .5885(2) -.1332(4) .2745(3) .064(3) Uani ? ? P .61149(5) .25278(9) .58970(6) .0482(7) Uani ? ? C211 .6498(3) .3637(4) .5780(3) .087(4) Uani ? ? C212 .6880(3) .3657(5) .5265(5) .154(7) Uani ? ? C213 .7185(2) .4536(4) .5094(3) .076(4) Uani ? ? C214 .7186(3) .5261(5) .5699(6) .160(8) Uani ? ? C215 .6794(4) .5272(4) .6211(3) .119(6) Uani ? ? C216 .6489(2) .4389(4) .6380(3) .063(3) Uani ? ? C311 .61194(17) .2215(3) .6892(2) .047(3) Uani ? ? C312 .6661(2) .1922(4) .7156(3) .067(4) Uani ? ? C313 .6654(2) .1599(4) .7963(3) .083(4) Uani ? ? C314 .6273(3) .0778(4) .8093(3) .091(5) Uani ? ? C315 .5735(2) .1067(4) .7842(3) .085(4) Uani ? ? C316 .5730(2) .1393(3) .7037(3) .065(3) Uani ? ? C111 .5431(2) .2817(4) .5681(2) .061(3) Uani ? ? C112 .5330(2) .3020(5) .4881(3) .089(4) Uani ? ? C113 .4767(2) .3115(5) .4705(3) .093(5) Uani ? ? C114 .4479(3) .3802(5) .5213(5) .105(5) Uani ? ? C115 .4578(3) .3592(5) .5989(4) .096(5) Uani ? ? C116 .5158(2) .3537(4) .6189(3) .070(4) Uani ? ? H13 .74612 .19868 .40633 .08530 Uiso ? ? H14 .78054 .10839 .29891 .11030 Uiso ? ? H15 .72204 -.03214 .28057 .08360 Uiso ? ? H23 .64641 -.08278 .62800 .06920 Uiso ? ? H24 .66316 -.24836 .58030 .07270 Uiso ? ? H25 .65512 -.23847 .44266 .06610 Uiso ? ? H33 .51024 .16170 .31034 .07930 Uiso ? ? H34 .46713 .05886 .40388 .08360 Uiso ? ? H35 .53413 -.05157 .45466 .06940 Uiso ? ? H43 .66654 -.29279 .23006 .10960 Uiso ? ? H44 .57937 -.23883 .19170 .10410 Uiso ? ? H45 .55745 -.09654 .27304 .07830 Uiso ? ? H211 .62356 .39603 .54856 .10900 Uiso ? ? H212a .71225 .31742 .54426 .21160 Uiso ? ? H212e .67302 .34294 .48215 .21160 Uiso ? ? H213a .70427 .48133 .46631 .09810 Uiso ? ? H213e .75339 .43433 .50037 .09810 Uiso ? ? H214a .74907 .51851 .59896 .21840 Uiso ? ? H214e .71784 .58869 .54904 .21840 Uiso ? ? H215a .65568 .57551 .60515 .15870 Uiso ? ? H215e .69476 .54775 .66688 .15870 Uiso ? ? H216a .66219 .40990 .68151 .07980 Uiso ? ? H216e .61362 .45743 .64628 .07980 Uiso ? ? H311 .60194 .27729 .71636 .05830 Uiso ? ? H312a .67827 .14126 .68567 .08240 Uiso ? ? H312e .68849 .24662 .71081 .08240 Uiso ? ? H313a .65611 .21338 .82660 .10300 Uiso ? ? H313e .69930 .13876 .80934 .10300 Uiso ? ? H314a .63813 .02331 .78197 .11400 Uiso ? ? H314e .62640 .06333 .86041 .11400 Uiso ? ? H315a .56175 .15928 .81408 .10670 Uiso ? ? H315e .55093 .05391 .78949 .10670 Uiso ? ? H316a .58239 .08595 .67340 .08180 Uiso ? ? H316e .53951 .16099 .69119 .08180 Uiso ? ? H111 .52673 .22172 .57973 .07590 Uiso ? ? H112a .55024 .36051 .47487 .10840 Uiso ? ? H112e .54755 .25058 .45903 .10840 Uiso ? ? H113a .46145 .24888 .47512 .11570 Uiso ? ? H113e .47346 .33261 .42075 .11570 Uiso ? ? H114a .45950 .44359 .50944 .12390 Uiso ? ? H114e .41219 .37444 .51039 .12390 Uiso ? ? H115a .44209 .29883 .61085 .11740 Uiso ? ? H115e .44256 .40860 .62780 .11740 Uiso ? ? H116a .53102 .41467 .61327 .08650 Uiso ? ? H116e .51917 .33212 .66877 .08650 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 .0625(3) .0474(2) .0567(2) .0054(2) -.0015(2) -.01548(18) B .050(3) .045(3) .034(3) .003(3) -.000(2) -.001(2) N11 .047(2) .050(2) .036(2) .0069(18) .0030(17) .0035(18) N12 .047(2) .048(2) .058(3) -.0028(19) .005(2) .000(2) C13 .048(3) .067(4) .090(4) -.007(3) -.001(3) .015(3) C14 .065(4) .104(5) .090(5) -.009(4) .030(4) .016(4) C15 .059(3) .085(4) .055(3) .013(3) .020(3) .004(3) N21 .056(2) .037(2) .040(2) .0016(18) -.0008(18) .0013(16) N22 .067(3) .045(2) .0292(19) .0050(19) -.001(2) -.0030(17) C23 .077(4) .055(3) .034(2) .002(3) -.003(2) .006(2) C24 .076(4) .047(3) .053(3) -.000(3) -.007(3) .014(2) C25 .069(3) .037(3) .052(3) .001(2) -.003(3) .000(2) N31 .049(2) .044(2) .038(2) .0035(18) -.0006(17) .0036(17) N32 .060(3) .062(3) .056(3) .015(2) .001(2) .013(2) C33 .061(3) .074(4) .057(3) .021(3) -.008(3) .006(3) C34 .045(3) .093(4) .064(4) .005(3) .001(3) -.009(3) C35 .046(3) .069(3) .049(3) -.008(3) .008(2) .002(3) N41 .064(3) .051(2) .043(2) .012(2) -.0050(19) -.0059(19) N42 .117(4) .076(3) .049(3) .046(3) -.017(3) -.018(2) C43 .150(6) .066(4) .053(3) .033(4) -.014(4) -.019(3) C44 .119(5) .075(4) .055(3) -.003(4) -.014(4) -.021(3) C45 .070(4) .069(4) .052(3) -.002(3) -.006(3) -.007(3) P .0637(8) .0386(6) .0424(7) -.0010(6) .0065(6) -.0048(5) C211 .142(6) .060(4) .060(3) -.048(4) .042(4) -.021(3) C212 .182(8) .095(5) .184(8) -.079(5) .134(7) -.082(5) C213 .073(4) .068(4) .088(4) -.015(3) .017(3) .001(3) C214 .122(6) .087(5) .271(12) -.053(5) .109(7) -.081(7) C215 .224(9) .068(4) .064(4) -.068(5) .017(5) -.015(3) C216 .079(4) .050(3) .060(3) -.008(3) .004(3) -.009(3) C311 .058(3) .039(2) .042(3) .001(2) -.001(2) -.002(2) C312 .066(4) .055(3) .081(4) -.001(3) -.013(3) .004(3) C313 .090(4) .076(4) .082(4) .006(3) -.036(4) .012(3) C314 .121(5) .068(4) .084(4) -.004(4) -.032(4) .031(3) C315 .106(5) .076(4) .072(4) -.020(4) -.007(4) .031(3) C316 .075(4) .059(3) .062(3) -.012(3) -.006(3) .014(3) C111 .076(4) .068(3) .039(3) .018(3) .002(3) .008(2) C112 .082(4) .124(6) .061(4) .004(4) -.013(3) -.012(4) C113 .085(4) .116(5) .077(4) .004(4) -.024(4) .010(4) C114 .073(4) .088(5) .153(7) -.001(4) -.033(5) .015(5) C115 .091(5) .098(5) .100(5) .041(4) .009(4) .004(4) C116 .074(4) .062(4) .074(4) .013(3) .005(3) -.007(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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 6559(707) #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 4045 #ActaC _refine_ls_number_parameters 371 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .061 #ActaC _refine_ls_R_factor_obs .045 #ActaC _refine_ls_wR_factor_all .052 #ActaC _refine_ls_wR_factor_obs .05 #ActaC _refine_ls_goodness_of_fit_all 1.894 #ActaC _refine_ls_goodness_of_fit_obs 2.145 #ActaC _refine_ls_shift/esd_max .046 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.587 #ActaC _refine_diff_density_max .553 #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 N12 2.261(4) . . ? Ag N22 2.297(4) . . ? Ag P 2.3515(13) . . ? B N11 1.530(6) . . ? B N21 1.560(6) . . ? B N31 1.524(6) . . ? B N41 1.523(6) . . ? N11 N12 1.366(5) . . ? N11 C15 1.337(6) . . ? N12 C13 1.309(6) . . ? C13 C14 1.377(8) . . ? C13 H13 .949(5) . . ? C14 C15 1.345(8) . . ? C14 H14 .951(6) . . ? C15 H15 .948(5) . . ? N21 N22 1.361(5) . . ? N21 C25 1.347(6) . . ? N22 C23 1.333(6) . . ? C23 C24 1.376(7) . . ? C23 H23 .950(4) . . ? C24 C25 1.366(7) . . ? C24 H24 .956(5) . . ? C25 H25 .952(5) . . ? N31 N32 1.368(5) . . ? N31 C35 1.343(6) . . ? N32 C33 1.334(7) . . ? C33 C34 1.371(7) . . ? C33 H33 .956(5) . . ? C34 C35 1.357(7) . . ? C34 H34 .949(5) . . ? C35 H35 .949(5) . . ? N41 N42 1.359(6) . . ? N41 C45 1.357(6) . . ? N42 C43 1.340(7) . . ? C43 C44 1.371(10) . . ? C43 H43 .957(6) . . ? C44 C45 1.377(8) . . ? C44 H44 .947(6) . . ? C45 H45 .948(5) . . ? P C211 1.838(6) . . ? P C311 1.850(4) . . ? P C111 1.851(5) . . ? C211 C212 1.356(10) . . ? C211 C216 1.503(7) . . ? C211 H211 .970(6) . . ? C212 C213 1.483(9) . . ? C212 H212a .970(8) . . ? C212 H212e .944(8) . . ? C213 C214 1.484(11) . . ? C213 H213a .943(6) . . ? C213 H213e .952(6) . . ? C214 C215 1.371(12) . . ? C214 H214a .949(9) . . ? C214 H214e .946(8) . . ? C215 C216 1.485(9) . . ? C215 H215a .952(8) . . ? C215 H215e .960(7) . . ? C216 H216a .946(5) . . ? C216 H216e .958(5) . . ? C311 C312 1.531(7) . . ? C311 C316 1.540(7) . . ? C311 H311 .951(4) . . ? C312 C313 1.526(8) . . ? C312 H312a .943(5) . . ? C312 H312e .952(5) . . ? C313 C314 1.521(9) . . ? C313 H313a .952(6) . . ? C313 H313e .951(6) . . ? C314 C315 1.513(9) . . ? C314 H314a .944(6) . . ? C314 H314e .946(6) . . ? C315 C316 1.522(8) . . ? C315 H315a .956(6) . . ? C315 H315e .940(6) . . ? C316 H316a .951(5) . . ? C316 H316e .943(5) . . ? C111 C112 1.494(7) . . ? C111 C116 1.527(7) . . ? C111 H111 .955(5) . . ? C112 C113 1.491(9) . . ? C112 H112a .956(7) . . ? C112 H112e .961(6) . . ? C113 C114 1.517(10) . . ? C113 H113a .956(7) . . ? C113 H113e .949(6) . . ? C114 C115 1.454(11) . . ? C114 H114a .953(7) . . ? C114 H114e .945(7) . . ? C115 C116 1.540(9) . . ? C115 H115a .954(6) . . ? C115 H115e .947(7) . . ? C116 H116a .937(5) . . ? C116 H116e .954(5) . . ? 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 B 3.352(5) . . ? Ag N11 3.181(3) . . ? Ag C13 3.290(6) . . ? Ag N21 3.201(3) . . ? Ag C23 3.340(5) . . ? Ag N31 3.153(3) . . ? Ag N32 3.684(4) . . ? Ag C35 3.600(5) . . ? Ag C211 3.504(5) . . ? Ag C212 3.553(7) . . ? Ag C214 4.027(8) . 7_645 ? Ag C311 3.515(4) . . ? Ag C312 3.823(6) . . ? Ag C316 3.851(5) . . ? Ag C111 3.448(5) . . ? Ag C112 3.714(6) . . ? Ag H13 3.4988(5) . . ? Ag H23 3.5579(5) . . ? Ag H212a 3.2886(4) . . ? Ag H212e 3.1762(4) . . ? Ag H214a 3.5725(5) . 7_645 ? Ag H312a 3.2687(9) . . ? Ag H316a 3.2953(8) . . ? Ag H111 3.4257(5) . . ? Ag H112e 3.1060(4) . . ? B N12 2.514(6) . . ? B C15 2.610(7) . . ? B N22 2.523(6) . . ? B C25 2.643(7) . . ? B N32 2.514(6) . . ? B C35 2.574(7) . . ? B N42 2.529(7) . . ? B C45 2.578(7) . . ? B H35 2.889(5) . . ? B H45 2.874(5) . . ? N11 C13 2.143(6) . . ? N11 C14 2.181(7) . . ? N11 N21 2.521(5) . . ? N11 N22 3.110(5) . . ? N11 N31 2.493(5) . . ? N11 N32 2.893(5) . . ? N11 N41 2.512(5) . . ? N11 N42 3.097(6) . . ? N11 H15 2.044(3) . . ? N12 C14 2.208(7) . . ? N12 C15 2.197(6) . . ? N12 N21 3.091(5) . . ? N12 N22 3.077(5) . . ? N12 N31 2.984(5) . . ? N12 N32 3.223(5) . . ? N12 H13 2.009(4) . . ? C13 C15 2.166(8) . . ? C13 H14 2.083(6) . . ? C14 H13 2.069(6) . . ? C14 H15 2.044(7) . . ? C15 N41 2.979(7) . . ? C15 N42 3.111(7) . . ? C15 H14 2.076(5) . . ? N21 C23 2.146(6) . . ? N21 C24 2.196(6) . . ? N21 N31 2.503(5) . . ? N21 C35 2.970(6) . . ? N21 N41 2.527(5) . . ? N21 N42 3.093(6) . . ? N21 H25 2.061(3) . . ? N21 H35 2.797(4) . . ? N21 H213e 2.873(4) . 7_645 ? N22 C24 2.235(6) . . ? N22 C25 2.217(6) . . ? N22 N31 2.951(5) . . ? N22 C35 3.178(6) . . ? N22 H23 2.031(3) . . ? N22 H213e 2.866(4) . 7_645 ? C23 C25 2.179(6) . . ? C23 H24 2.099(5) . . ? C24 H23 2.064(5) . . ? C24 H25 2.069(5) . . ? C25 N41 3.002(6) . . ? C25 N42 3.074(6) . . ? C25 H24 2.089(5) . . ? N31 C33 2.148(6) . . ? N31 C34 2.182(6) . . ? N31 N41 2.477(5) . . ? N31 C45 2.851(6) . . ? N31 H35 2.058(3) . . ? N31 H45 2.618(3) . . ? N32 C34 2.227(6) . . ? N32 C35 2.221(6) . . ? N32 N41 3.198(5) . . ? N32 C45 3.264(6) . . ? N32 H33 2.036(4) . . ? N32 H45 2.829(4) . . ? N32 H311 2.878(4) . 8_554 ? C33 C35 2.179(7) . . ? C33 H34 2.079(5) . . ? C34 H33 2.068(6) . . ? C34 H35 2.055(6) . . ? C35 N41 3.308(6) . . ? C35 C45 3.387(7) . . ? C35 H34 2.077(5) . . ? N41 C43 2.136(7) . . ? N41 C44 2.210(7) . . ? N41 H15 2.788(4) . . ? N41 H25 2.820(4) . . ? N41 H45 2.068(4) . . ? N42 C44 2.255(8) . . ? N42 C45 2.231(7) . . ? N42 H15 2.613(5) . . ? N42 H25 2.562(4) . . ? N42 H43 2.035(4) . . ? C43 C45 2.173(8) . . ? C43 H44 2.081(7) . . ? C44 H43 2.062(7) . . ? C44 H45 2.077(6) . . ? C45 H44 2.105(5) . . ? P C212 2.764(8) . . ? P C216 2.888(5) . . ? P C312 2.804(6) . . ? P C316 2.775(5) . . ? P C112 2.816(6) . . ? P C116 2.885(5) . . ? P H211 2.1419(12) . . ? P H212a 2.8680(13) . . ? P H212e 2.8020(13) . . ? P H216a 3.0328(12) . . ? P H216e 3.0144(12) . . ? P H311 2.3261(13) . . ? P H312a 2.8909(12) . . ? P H312e 2.9555(13) . . ? P H316a 2.8621(12) . . ? P H316e 2.9022(12) . . ? P H111 2.2346(13) . . ? P H112a 3.0040(13) . . ? P H112e 2.8792(13) . . ? P H116a 3.0849(12) . . ? P H116e 2.9856(13) . . ? C211 C213 2.496(8) . . ? C211 C214 2.870(9) . . ? C211 C215 2.514(8) . . ? C211 C311 2.978(7) . . ? C211 C111 2.982(8) . . ? C211 H212a 1.838(6) . . ? C211 H212e 1.855(6) . . ? C211 H216a 2.002(5) . . ? C211 H216e 2.019(6) . . ? C212 C214 2.485(10) . . ? C212 C215 2.824(10) . . ? C212 C216 2.469(10) . . ? C212 H211 1.759(8) . . ? C212 H213a 1.981(7) . . ? C212 H213e 1.993(8) . . ? C213 C215 2.475(9) . . ? C213 C216 2.942(8) . . ? C213 H211 2.670(6) . . ? C213 H212a 1.995(6) . . ? C213 H212e 1.992(6) . . ? C213 H214a 2.011(6) . . ? C213 H214e 2.004(6) . . ? C214 C216 2.490(10) . . ? C214 H213a 2.006(10) . . ? C214 H213e 2.000(9) . . ? C214 H215a 1.873(8) . . ? C214 H215e 1.880(10) . . ? C215 H211 2.663(7) . . ? C215 H214a 1.845(9) . . ? C215 H214e 1.846(7) . . ? C215 H216a 2.006(6) . . ? C215 H216e 2.004(9) . . ? C216 C311 3.293(6) . . ? C216 H211 1.842(5) . . ? C216 H212a 2.892(5) . . ? C216 H214a 2.895(5) . . ? C216 H215a 1.991(5) . . ? C216 H215e 1.986(5) . . ? C311 C313 2.524(7) . . ? C311 C314 2.969(7) . . ? C311 C315 2.540(7) . . ? C311 C111 2.939(6) . . ? C311 C116 3.335(7) . . ? C311 H312a 2.041(4) . . ? C311 H312e 2.042(4) . . ? C311 H313a 2.732(4) . . ? C311 H315a 2.739(4) . . ? C311 H316a 2.046(4) . . ? C311 H316e 2.047(4) . . ? C311 H116e 2.865(4) . . ? C312 C314 2.526(8) . . ? C312 C315 2.940(8) . . ? C312 C316 2.519(7) . . ? C312 H311 2.032(5) . . ? C312 H313a 2.043(6) . . ? C312 H313e 2.037(5) . . ? C312 H314a 2.727(5) . . ? C312 H316a 2.723(5) . . ? C313 C315 2.492(9) . . ? C313 C316 2.924(8) . . ? C313 H311 2.723(6) . . ? C313 H312a 2.042(6) . . ? C313 H312e 2.045(6) . . ? C313 H314a 2.035(6) . . ? C313 H314e 2.035(6) . . ? C313 H315a 2.692(6) . . ? C314 C316 2.513(8) . . ? C314 H312a 2.736(6) . . ? C314 H313a 2.044(6) . . ? C314 H313e 2.039(7) . . ? C314 H315a 2.034(6) . . ? C314 H315e 2.029(7) . . ? C314 H316a 2.716(6) . . ? C315 H311 2.761(6) . . ? C315 H313a 2.703(6) . . ? C315 H314a 2.029(6) . . ? C315 H314e 2.029(6) . . ? C315 H316a 2.035(6) . . ? C315 H316e 2.038(6) . . ? C316 C111 3.240(7) . . ? C316 H311 2.065(5) . . ? C316 H312a 2.733(5) . . ? C316 H314a 2.719(5) . . ? C316 H315a 2.033(5) . . ? C316 H315e 2.030(5) . . ? C316 H111 2.784(5) . . ? C111 C113 2.491(8) . . ? C111 C114 2.932(8) . . ? C111 C115 2.510(8) . . ? C111 H211 2.634(5) . . ? C111 H316e 2.784(5) . . ? C111 H112a 2.015(5) . . ? C111 H112e 2.019(4) . . ? C111 H113a 2.730(5) . . ? C111 H115a 2.726(5) . . ? C111 H116a 2.039(5) . . ? C111 H116e 2.044(5) . . ? C112 C114 2.519(9) . . ? C112 C115 2.896(9) . . ? C112 C116 2.508(8) . . ? C112 H211 2.889(6) . . ? C112 H111 2.000(6) . . ? C112 H113a 1.999(6) . . ? C112 H113e 2.004(6) . . ? C112 H114a 2.754(6) . . ? C112 H116a 2.748(6) . . ? C113 C115 2.460(9) . . ? C113 C116 2.922(8) . . ? C113 H111 2.665(7) . . ? C113 H112a 2.015(6) . . ? C113 H112e 2.022(7) . . ? C113 H114a 2.011(7) . . ? C113 H114e 2.012(7) . . ? C113 H115a 2.693(6) . . ? C114 C116 2.511(9) . . ? C114 H112a 2.782(7) . . ? C114 H113a 2.031(7) . . ? C114 H113e 2.041(8) . . ? C114 H115a 1.977(8) . . ? C114 H115e 1.968(9) . . ? C114 H116a 2.754(7) . . ? C115 H111 2.628(7) . . ? C115 H113a 2.709(7) . . ? C115 H114a 1.995(7) . . ? C115 H114e 1.995(7) . . ? C115 H116a 2.055(7) . . ? C115 H116e 2.059(7) . . ? C116 H111 1.981(5) . . ? C116 H112a 2.750(5) . . ? C116 H114a 2.750(5) . . ? C116 H115a 2.051(5) . . ? C116 H115e 2.042(5) . . ? H14 H43 2.2985(2) . 7_655 ? H15 H215e 2.1815(5) . 8_554 ? H211 H212e 1.8991(2) . . ? H211 H216e 1.9761(4) . . ? H211 H112a 2.3638(3) . . ? H212a H212e 1.5514(2) . . ? H212a H213e 2.09216(14) . . ? H212e H213a 2.09939(13) . . ? H213a H213e 1.55129(14) . . ? H213a H214e 2.1374(3) . . ? H213e H214a 2.1318(4) . . ? H214a H214e 1.55140(16) . . ? H214a H215e 1.9052(2) . . ? H214e H215a 1.9051(2) . . ? H214e H215e 2.2817(6) . . ? H215a H215e 1.5514(2) . . ? H215a H216e 2.09871(13) . . ? H215e H216a 2.10313(13) . . ? H216a H216e 1.55159(14) . . ? H216e H116a 2.2895(2) . . ? H311 H312e 2.2741(3) . . ? H311 H316e 2.32246(15) . . ? H312a H312e 1.55134(11) . . ? H312a H313e 2.2990(6) . . ? H312e H313a 2.2986(5) . . ? H312e H313e 2.3406(4) . . ? H313a H313e 1.55114(11) . . ? H313a H314e 2.29819(15) . . ? H313e H314a 2.30024(15) . . ? H313e H314e 2.3401(2) . . ? H314a H314e 1.5514(4) . . ? H314a H315e 2.2919(3) . . ? H314e H315a 2.29050(17) . . ? H314e H315e 2.3334(3) . . ? H315a H315e 1.55125(11) . . ? H315a H316e 2.2927(6) . . ? H315e H316a 2.2917(5) . . ? H315e H316e 2.3324(4) . . ? H316a H316e 1.55123(11) . . ? H316e H111 2.2069(5) . . ? H111 H112e 2.2806(6) . . ? H111 H116e 2.2282(3) . . ? H112a H112e 1.55130(11) . . ? H112a H113e 2.2415(2) . . ? H112e H113a 2.2390(3) . . ? H112e H113e 2.3279(2) . . ? H113a H113e 1.55117(18) . . ? H113a H114e 2.24618(14) . . ? H113e H114a 2.2494(3) . . ? H113e H114e 2.3351(3) . . ? H114a H114e 1.55115(12) . . ? H114a H115e 2.2354(6) . . ? H114e H115a 2.2326(4) . . ? H114e H115e 2.3097(5) . . ? H115a H115e 1.55145(11) . . ? H115a H116e 2.2929(2) . . ? H115e H116a 2.2975(3) . . ? H115e H116e 2.3606(2) . . ? H116a H116e 1.55123(19) . . ? 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 N12 Ag N22 84.91(13) . . . ? N12 Ag P 140.26(10) . . . ? N22 Ag P 134.45(9) . . . ? N11 B N21 109.3(3) . . . ? N11 B N31 109.4(4) . . . ? N11 B N41 110.7(4) . . . ? N21 B N31 108.5(3) . . . ? N21 B N41 110.1(4) . . . ? N31 B N41 108.8(4) . . . ? B N11 N12 120.3(3) . . . ? B N11 C15 131.0(4) . . . ? N12 N11 C15 108.7(4) . . . ? Ag N12 N11 120.5(3) . . . ? Ag N12 C13 132.5(3) . . . ? N11 N12 C13 106.5(4) . . . ? N12 C13 C14 110.6(5) . . . ? N12 C13 H13 124.9(5) . . . ? C14 C13 H13 124.5(5) . . . ? C13 C14 C15 105.4(5) . . . ? C13 C14 H14 125.9(6) . . . ? C15 C14 H14 128.6(6) . . . ? N11 C15 C14 108.8(5) . . . ? N11 C15 H15 126.0(5) . . . ? C14 C15 H15 125.2(5) . . . ? B N21 N22 119.3(3) . . . ? B N21 C25 130.6(4) . . . ? N22 N21 C25 109.9(3) . . . ? Ag N22 N21 120.0(2) . . . ? Ag N22 C23 132.1(3) . . . ? N21 N22 C23 105.6(3) . . . ? N22 C23 C24 111.1(4) . . . ? N22 C23 H23 124.9(5) . . . ? C24 C23 H23 124.0(5) . . . ? C23 C24 C25 105.3(4) . . . ? C23 C24 H24 127.4(5) . . . ? C25 C24 H24 127.3(5) . . . ? N21 C25 C24 108.0(4) . . . ? N21 C25 H25 126.5(5) . . . ? C24 C25 H25 125.5(5) . . . ? B N31 N32 120.7(3) . . . ? B N31 C35 127.7(4) . . . ? N32 N31 C35 110.0(4) . . . ? N31 N32 C33 105.3(4) . . . ? N32 C33 C34 110.8(4) . . . ? N32 C33 H33 124.7(5) . . . ? C34 C33 H33 124.5(5) . . . ? C33 C34 C35 106.0(4) . . . ? C33 C34 H34 126.3(6) . . . ? C35 C34 H34 127.7(6) . . . ? N31 C35 C34 107.9(4) . . . ? N31 C35 H35 127.0(5) . . . ? C34 C35 H35 125.2(5) . . . ? B N41 N42 122.6(4) . . . ? B N41 C45 126.9(4) . . . ? N42 N41 C45 110.5(4) . . . ? N41 N42 C43 104.7(5) . . . ? N42 C43 C44 112.5(5) . . . ? N42 C43 H43 123.8(7) . . . ? C44 C43 H43 123.6(6) . . . ? C43 C44 C45 104.5(5) . . . ? C43 C44 H44 126.7(6) . . . ? C45 C44 H44 128.9(6) . . . ? N41 C45 C44 107.9(5) . . . ? N41 C45 H45 126.6(5) . . . ? C44 C45 H45 125.5(5) . . . ? Ag P C211 112.93(19) . . . ? Ag P C311 113.05(14) . . . ? Ag P C111 109.71(16) . . . ? C211 P C311 107.7(2) . . . ? C211 P C111 107.9(3) . . . ? C311 P C111 105.2(2) . . . ? P C211 C212 119.1(4) . . . ? P C211 C216 119.3(4) . . . ? P C211 H211 94.3(4) . . . ? C212 C211 C216 119.4(5) . . . ? C212 C211 H211 96.9(5) . . . ? C216 C211 H211 93.7(4) . . . ? C211 C212 C213 123.1(6) . . . ? C211 C212 H212a 103.2(7) . . . ? C211 C212 H212e 106.2(7) . . . ? C213 C212 H212a 107.0(7) . . . ? C213 C212 H212e 108.3(7) . . . ? H212a C212 H212e 108.3(7) . . . ? C212 C213 C214 113.8(6) . . . ? C212 C213 H213a 107.4(6) . . . ? C212 C213 H213e 107.9(5) . . . ? C214 C213 H213a 109.5(6) . . . ? C214 C213 H213e 108.3(5) . . . ? H213a C213 H213e 109.9(6) . . . ? C213 C214 C215 120.2(6) . . . ? C213 C214 H214a 109.5(7) . . . ? C213 C214 H214e 109.0(9) . . . ? C215 C214 H214a 103.8(9) . . . ? C215 C214 H214e 104.1(7) . . . ? H214a C214 H214e 109.8(7) . . . ? C214 C215 C216 121.3(6) . . . ? C214 C215 H215a 106.1(6) . . . ? C214 C215 H215e 106.2(9) . . . ? C216 C215 H215a 107.6(8) . . . ? C216 C215 H215e 106.7(5) . . . ? H215a C215 H215e 108.5(6) . . . ? C211 C216 C215 114.6(5) . . . ? C211 C216 H216a 107.4(4) . . . ? C211 C216 H216e 108.2(5) . . . ? C215 C216 H216a 109.2(5) . . . ? C215 C216 H216e 108.3(5) . . . ? H216a C216 H216e 109.1(5) . . . ? P C311 C312 111.7(3) . . . ? P C311 C316 109.5(3) . . . ? P C311 H311 108.0(3) . . . ? C312 C311 C316 110.2(4) . . . ? C312 C311 H311 107.6(4) . . . ? C316 C311 H311 109.7(4) . . . ? C311 C312 C313 111.3(4) . . . ? C311 C312 H312a 108.8(5) . . . ? C311 C312 H312e 108.4(4) . . . ? C313 C312 H312a 109.4(5) . . . ? C313 C312 H312e 109.1(5) . . . ? H312a C312 H312e 109.9(5) . . . ? C312 C313 C314 112.0(5) . . . ? C312 C313 H313a 108.9(5) . . . ? C312 C313 H313e 108.4(5) . . . ? C314 C313 H313a 109.3(5) . . . ? C314 C313 H313e 109.0(5) . . . ? H313a C313 H313e 109.2(6) . . . ? C313 C314 C315 110.4(5) . . . ? C313 C314 H314a 109.1(6) . . . ? C313 C314 H314e 109.0(6) . . . ? C315 C314 H314a 109.0(6) . . . ? C315 C314 H314e 109.0(6) . . . ? H314a C314 H314e 110.3(6) . . . ? C314 C315 C316 111.8(5) . . . ? C314 C315 H315a 108.8(5) . . . ? C314 C315 H315e 109.3(5) . . . ? C316 C315 H315a 108.2(5) . . . ? C316 C315 H315e 108.9(5) . . . ? H315a C315 H315e 109.9(6) . . . ? C311 C316 C315 112.1(4) . . . ? C311 C316 H316a 108.2(4) . . . ? C311 C316 H316e 108.7(4) . . . ? C315 C316 H316a 108.6(4) . . . ? C315 C316 H316e 109.3(5) . . . ? H316a C316 H316e 110.0(5) . . . ? P C111 C112 114.3(4) . . . ? P C111 C116 117.0(3) . . . ? P C111 H111 100.7(4) . . . ? C112 C111 C116 112.2(4) . . . ? C112 C111 H111 107.4(5) . . . ? C116 C111 H111 103.4(4) . . . ? C111 C112 C113 113.1(5) . . . ? C111 C112 H112a 108.7(5) . . . ? C111 C112 H112e 108.7(6) . . . ? C113 C112 H112a 109.0(6) . . . ? C113 C112 H112e 109.2(6) . . . ? H112a C112 H112e 108.1(6) . . . ? C112 C113 C114 113.8(5) . . . ? C112 C113 H113a 107.6(6) . . . ? C112 C113 H113e 108.4(6) . . . ? C114 C113 H113a 108.3(6) . . . ? C114 C113 H113e 109.6(6) . . . ? H113a C113 H113e 109.1(6) . . . ? C113 C114 C115 111.8(6) . . . ? C113 C114 H114a 106.8(7) . . . ? C113 C114 H114e 107.4(7) . . . ? C115 C114 H114a 110.3(7) . . . ? C115 C114 H114e 110.8(7) . . . ? H114a C114 H114e 109.7(7) . . . ? C114 C115 C116 114.0(5) . . . ? C114 C115 H115a 108.6(6) . . . ? C114 C115 H115e 108.3(6) . . . ? C116 C115 H115a 108.4(6) . . . ? C116 C115 H115e 108.0(6) . . . ? H115a C115 H115e 109.4(7) . . . ? C111 C116 C115 109.8(4) . . . ? C111 C116 H116a 109.3(5) . . . ? C111 C116 H116e 108.7(4) . . . ? C115 C116 H116a 109.7(5) . . . ? C115 C116 H116e 109.0(5) . . . ? H116a C116 H116e 110.2(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 30 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _reflns_number_total 5666 #ActaC _reflns_number_observed 4045 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .841 _reflns_d_resolution_low 12.859 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cp3t _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 ; Silver(I) tetrakis(3-methylpyrazolyl)borate;triphenylphosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C34_H35_Ag_B_N8_P _chemical_formula_weight 705.36 #ActaC _chemical_melting_point 220(dec) #ActaC _computing_data_collection 'Enraf-Nonius CAD4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius CAD4 software' #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 13.993(3) #ActaC _cell_length_b 13.993(3) #ActaC _cell_length_c 30.815(18) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 90.00000 #ActaC _cell_angle_gamma 120.0000 #ActaC _cell_volume 5225(4) #ActaC _cell_formula_units_Z 6 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 5 #ActaC _cell_measurement_theta_min 20.6 #ActaC _cell_measurement_theta_max 26.7 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting trigonal #ActaC _symmetry_space_group_name_H-M r_-3:h #ActaC _symmetry_space_group_name_Hall -r_3 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -y,+x-y,+z -x+y,-x,+z -x,-y,-z +y,-x+y,-z +x-y,+x,-z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.60 #ActaC _exptl_crystal_size_mid 0.40 #ActaC _exptl_crystal_size_min 0.32 #ActaC _exptl_crystal_density_diffrn 1.345 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2172 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.66 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.73 #ActaC _exptl_absorpt_correction_T_max 0.83 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number 6 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 0 0 39 0 0 -39 12 0 0 -12 0 0 0 12 0 0 -12 0 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 19.14 _diffrn_reflns_number 4227 #ActaC _diffrn_reflns_av_R_equivalents .062 #ActaC _diffrn_reflns_av_sigmaI/netI .052 #ActaC _diffrn_reflns_limit_h_min -15 #ActaC _diffrn_reflns_limit_h_max 3 #ActaC _diffrn_reflns_limit_k_min -17 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -40 #ActaC _diffrn_reflns_limit_l_max 40 #ActaC _diffrn_reflns_theta_min 1.81 #ActaC _diffrn_reflns_theta_max 27.96 #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 ? 0 204 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 210 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 6 -1.085 1.101 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 48 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 B ? 0 6 0 .001 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 6 .09 .095 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 .66666 .33334 .523337(13) .0522(2) Uani ? ? B .66667 .33333 .6318(3) .061(3) Uani ? ? N11 .7491(2) .2986(2) .61525(10) .0570(14) Uani ? ? N12 .7510(3) .2730(3) .57260(11) .0586(15) Uani ? ? C13 .8302(3) .2480(3) .56855(14) .067(2) Uani ? ? C131 .8513(5) .2134(5) .5261(2) .102(3) Uani ? ? C14 .8789(4) .2559(5) .60789(18) .091(3) Uani ? ? C15 .8268(4) .2873(4) .63636(16) .082(2) Uani ? ? N21 .66667 .33333 .68095(18) .089(3) Uani ? ? N22 .7724(9) .3976(10) .7052(5) .079(3) Uiso ? ? C23 .7611(11) .3709(11) .7484(4) .102(5) Uiso ? ? C231 .8232(16) .4041(15) .7800(6) .125(6) Uiso ? ? C24 .6575(16) .2828(12) .7497(4) .094(5) Uiso ? ? C25 .6033(15) .2614(14) .7074(7) .136(8) Uiso ? ? P .66667 .33333 .44778(5) .0459(5) Uani ? ? C111 .6497(3) .4419(3) .42348(11) .0501(14) Uani ? ? C112 .5729(3) .4653(3) .44099(15) .071(2) Uani ? ? C113 .5555(4) .5457(4) .42288(19) .087(3) Uani ? ? C114 .6151(5) .6039(4) .38855(18) .088(3) Uani ? ? C115 .6913(4) .5826(4) .37044(16) .088(3) Uani ? ? C116 .7093(4) .5017(3) .38748(14) .068(2) Uani ? ? H13a .82140 .13640 .52585 .14000 Uiso ? ? H13b .81800 .23440 .50382 .14000 Uiso ? ? H13c .92670 .24520 .51823 .14000 Uiso ? ? H14 .93550 .23930 .61568 .09700 Uiso ? ? H15 .84170 .30090 .66864 .09500 Uiso ? ? H23a .80540 .34960 .79929 .18300 Uiso ? ? H23b .80460 .45960 .79447 .18300 Uiso ? ? H23c .89270 .44230 .77166 .18300 Uiso ? ? H24 .62520 .22360 .77249 .13200 Uiso ? ? H25 .53810 .18610 .70080 .10000 Uiso ? ? H112 .53209 .42395 .46606 .09300 Uiso ? ? H113 .49938 .55878 .43427 .11800 Uiso ? ? H114 .60627 .66229 .37532 .11800 Uiso ? ? H115 .73663 .62763 .34640 .11300 Uiso ? ? H116 .76488 .48775 .37647 .09000 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 .0584(2) .0584(2) .0398(2) .02919(11) .00000 .00000 B .072(3) .072(3) .040(3) .0360(14) .00000 .00000 N11 .0595(16) .0621(17) .0495(17) .0306(14) -.0085(13) .0013(13) N12 .0666(18) .0658(17) .0557(18) .0423(16) -.0062(14) -.0032(15) C13 .066(2) .067(2) .079(3) .041(2) .000(2) .005(2) C131 .126(4) .122(4) .100(4) .095(4) .008(3) -.000(3) C14 .065(3) .118(4) .101(4) .056(3) -.006(3) .024(3) C15 .067(3) .107(3) .067(2) .040(2) -.017(2) .008(3) N21 .112(3) .112(3) .043(3) .0560(16) .00000 .00000 P .0479(5) .0479(5) .0420(7) .0239(2) .00000 .00000 C111 .0544(18) .0490(17) .0456(16) .0249(15) -.0029(15) -.0028(14) C112 .069(2) .078(3) .078(3) .046(2) .013(2) .013(2) C113 .082(3) .082(3) .118(4) .058(3) .004(3) .006(3) C114 .107(4) .073(3) .102(4) .059(3) .000(3) .016(3) C115 .112(4) .071(3) .085(3) .049(3) .015(3) .023(2) C116 .083(3) .066(2) .064(2) .044(2) .013(2) .012(2) _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 noref #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 2262 #ActaC _refine_ls_number_parameters 141 #ActaC _refine_ls_number_restraints 20 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .057 #ActaC _refine_ls_R_factor_obs .047 #ActaC _refine_ls_wR_factor_all .06 #ActaC _refine_ls_wR_factor_obs .058 #ActaC _refine_ls_goodness_of_fit_all 2.235 #ActaC _refine_ls_goodness_of_fit_obs 2.426 #ActaC _refine_ls_shift/esd_max .067 #ActaC _refine_ls_shift/esd_mean .004 #ActaC _refine_diff_density_min -.799 #ActaC _refine_diff_density_max .857 #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 N12 2.325(3) . . ? Ag P 2.328(2) . . ? Ag N12 2.324(3) . 2_655 ? Ag N12 2.324(3) . 3_665 ? B N11 1.545(4) . . ? B N21 1.514(10) . . ? B N11 1.545(4) . 2_655 ? B N11 1.545(4) . 3_665 ? N11 N12 1.366(5) . . ? N11 C15 1.343(5) . . ? N12 C13 1.325(5) . . ? C13 C131 1.476(7) . . ? C13 C14 1.368(7) . . ? C131 H13a .941(6) . . ? C131 H13b .953(6) . . ? C131 H13c .949(6) . . ? C14 C15 1.346(7) . . ? C14 H14 .961(5) . . ? C15 H15 1.015(5) . . ? N21 N22 1.491(12) . . ? N21 C25 1.25(2) . . ? N21 N22 1.491(12) . 2_655 ? N21 C25 1.25(2) . 2_655 ? N21 N22 1.491(12) . 3_665 ? N21 C25 1.25(2) . 3_665 ? N22 C23 1.371(19) . . ? N22 C24 1.528(19) . 2_655 ? N22 C25 .68(2) . 2_655 ? N22 H25 1.064(11) . 2_655 ? N22 C25 1.59(2) . 3_665 ? C23 C231 1.23(2) . . ? C23 C24 1.35(2) . . ? C23 C23 2.00(2) . 2_655 ? C23 C24 .64(2) . 2_655 ? C23 C25 1.32(2) . 2_655 ? C23 H24 .831(13) . 2_655 ? C23 C23 2.00(2) . 3_665 ? C23 C24 1.74(2) . 3_665 ? C231 H23a .898(18) . . ? C231 H23b 1.036(18) . . ? C231 H23c .88(2) . . ? C231 C24 1.62(2) . 2_655 ? C231 H24 .68(2) . 2_655 ? C24 C25 1.46(2) . . ? C24 H24 1.004(14) . . ? C24 C24 1.13(2) . 2_655 ? C24 C25 1.65(2) . 2_655 ? C24 C24 1.13(2) . 3_665 ? C25 H25 1.011(18) . . ? C25 C25 1.65(2) . 2_655 ? C25 C25 1.65(2) . 3_665 ? P C111 1.812(3) . . ? P C111 1.812(3) . 2_655 ? P C111 1.812(3) . 3_665 ? C111 C112 1.380(5) . . ? C111 C116 1.389(5) . . ? C112 C113 1.382(7) . . ? C112 H112 .963(4) . . ? C113 C114 1.342(8) . . ? C113 H113 .957(5) . . ? C114 C115 1.363(8) . . ? C114 H114 .975(5) . . ? C115 C116 1.380(6) . . ? C115 H115 .974(5) . . ? C116 H116 .954(4) . . ? H23b H24 .9762(3) . 2_655 ? 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 B 3.343(8) . . ? Ag N11 3.186(4) . 2_655 ? Ag N11 3.186(4) . 3_665 ? Ag N11 3.186(3) . . ? Ag C13 3.367(7) . 3_665 ? Ag C13 3.367(8) . 2_655 ? Ag C13 3.367(4) . . ? Ag C131 3.719(6) . . ? Ag C131 3.718(12) . 2_655 ? Ag C131 3.718(11) . 3_665 ? Ag C111 3.492(4) . . ? Ag C111 3.492(4) . 2_655 ? Ag C111 3.492(5) . 3_665 ? Ag C112 3.741(7) . 2_655 ? Ag C112 3.741(7) . 3_665 ? Ag C112 3.740(4) . . ? Ag H13b 3.1135(6) . 3_665 ? Ag H13b 3.1137(5) . . ? Ag H13b 3.1134(7) . 2_655 ? Ag H112 3.2646(8) . 2_655 ? Ag H112 3.2644(7) . . ? Ag H112 3.2646(8) . 3_665 ? Ag H113 3.5906(7) . 6_656 ? Ag H113 3.5904(6) . 4_666 ? Ag H113 3.5906(8) . 5_556 ? B N12 2.535(7) . 3_665 ? B N12 2.535(7) . 2_655 ? B N12 2.535(6) . . ? B C15 2.627(10) . 2_655 ? B C15 2.627(8) . 3_665 ? B C15 2.627(5) . . ? B N22 2.603(15) . . ? B N22 2.603(16) . 2_655 ? B N22 2.603(15) . 3_665 ? B C25 2.52(2) . . ? B C25 2.52(2) . 2_655 ? B C25 2.52(2) . 3_665 ? B H25 2.880(6) . 2_655 ? B H25 2.880(6) . 3_665 ? B H25 2.880(6) . . ? N11 N11 2.526(7) . 2_655 ? N11 N11 2.526(7) . 3_665 ? N11 N12 3.177(7) . 3_665 ? N11 N12 2.983(7) . 2_655 ? N11 C13 2.160(5) . . ? N11 C14 2.189(6) . . ? N11 N21 2.495(6) . . ? N11 N22 3.041(14) . . ? N11 N22 3.154(16) . 3_665 ? N11 C25 2.92(2) . 2_655 ? N11 C25 3.38(2) . . ? N11 H15 2.085(3) . . ? N11 H25 2.766(3) . 2_655 ? N12 N12 3.049(7) . 2_655 ? N12 N12 3.049(7) . 3_665 ? N12 C131 2.427(7) . . ? N12 C14 2.207(6) . . ? N12 C15 2.194(6) . . ? N12 H13b 2.484(3) . . ? N12 H113 2.859(3) . 5_556 ? C13 C15 2.167(7) . . ? C13 H13a 1.998(4) . . ? C13 H13b 2.003(4) . . ? C13 H13c 2.070(4) . . ? C13 H14 2.116(4) . . ? C131 C14 2.575(8) . . ? C14 H13c 2.864(6) . . ? C14 H15 2.121(6) . . ? C15 N21 2.961(5) . . ? C15 N22 3.29(2) . 3_665 ? C15 N22 2.938(14) . . ? C15 C25 2.80(2) . 2_655 ? C15 H14 2.047(5) . . ? C15 H25 2.227(5) . 2_655 ? N21 C23 2.376(17) . 2_655 ? N21 C23 2.376(14) . . ? N21 C23 2.376(14) . 3_665 ? N21 C24 2.217(15) . 2_655 ? N21 C24 2.217(14) . . ? N21 C24 2.217(17) . 3_665 ? N21 H15 2.7314(10) . 2_655 ? N21 H15 2.7313(9) . . ? N21 H15 2.7314(9) . 3_665 ? N21 H25 2.0368(18) . 2_655 ? N21 H25 2.0369(17) . 3_665 ? N21 H25 2.0368(17) . . ? N22 N22 2.236(16) . 2_655 ? N22 N22 2.24(2) . 3_665 ? N22 C23 2.61(2) . 3_665 ? N22 C23 2.366(19) . 2_655 ? N22 C231 2.40(2) . . ? N22 C24 2.26(3) . 3_665 ? N22 C24 2.11(2) . . ? N22 C25 2.17(2) . . ? N22 H15 2.897(12) . 2_655 ? N22 H15 2.313(12) . . ? N22 H23b 2.853(14) . . ? N22 H23c 2.524(13) . . ? N22 H24 2.075(14) . 2_655 ? N22 H25 2.329(11) . 3_665 ? C23 C231 2.80(3) . 3_665 ? C23 C231 2.88(3) . 2_655 ? C23 C25 2.33(2) . . ? C23 C25 2.08(3) . 3_665 ? C23 H23a 1.766(13) . . ? C23 H23a 2.848(13) . 2_655 ? C23 H23b 1.781(13) . . ? C23 H23b 2.570(13) . 3_665 ? C23 H23c 1.751(13) . . ? C23 H24 2.120(14) . . ? C23 H24 2.421(13) . 3_665 ? C23 H25 1.721(13) . 2_655 ? C23 H25 2.879(13) . 3_665 ? C231 C231 3.29(3) . 2_655 ? C231 C231 3.29(4) . 3_665 ? C231 C24 2.63(4) . 3_665 ? C231 C24 2.28(3) . . ? C231 C25 2.48(3) . 2_655 ? C231 C25 3.18(4) . 3_665 ? C231 H23b 2.719(18) . 3_665 ? C231 H24 2.667(19) . . ? C231 H25 2.532(18) . 2_655 ? C24 C25 2.06(3) . 3_665 ? C24 H23a 2.101(15) . 3_665 ? C24 H23a 2.357(17) . . ? C24 H23b 2.602(17) . 2_655 ? C24 H23b 2.677(15) . . ? C24 H23b 1.832(14) . 3_665 ? C24 H23c 2.249(15) . 3_665 ? C24 H24 1.974(16) . 3_665 ? C24 H24 1.805(16) . 2_655 ? C24 H25 2.152(15) . . ? C24 H25 2.425(17) . 2_655 ? C25 H15 2.160(19) . 3_665 ? C25 H23c 2.74(2) . 3_665 ? C25 H24 2.14(2) . . ? C25 H24 2.58(2) . 3_665 ? C25 H25 2.569(18) . 2_655 ? C25 H25 2.559(17) . 3_665 ? P C112 2.756(8) . 3_665 ? P C112 2.756(4) . . ? P C112 2.756(8) . 2_655 ? P C116 2.820(4) . . ? P C116 2.820(5) . 2_655 ? P C116 2.820(7) . 3_665 ? P H112 2.8034(6) . 3_665 ? P H112 2.8034(7) . 2_655 ? P H112 2.8035(5) . . ? P H116 2.9010(15) . 3_665 ? P H116 2.9011(15) . . ? P H116 2.9011(15) . 2_655 ? C111 C111 2.858(7) . 2_655 ? C111 C111 2.858(7) . 3_665 ? C111 C113 2.401(6) . . ? C111 C114 2.762(6) . . ? C111 C115 2.396(6) . . ? C111 C116 3.085(8) . 2_655 ? C111 H112 2.020(3) . . ? C111 H116 2.584(3) . 2_655 ? C111 H116 2.018(3) . . ? C112 C114 2.361(7) . . ? C112 C115 2.729(7) . . ? C112 C116 2.377(6) . . ? C112 H113 2.039(4) . . ? C113 C115 2.348(7) . . ? C113 C116 2.744(7) . . ? C113 H112 2.054(5) . . ? C113 H114 2.039(5) . . ? C114 C116 2.381(7) . . ? C114 H113 1.996(6) . . ? C114 H115 2.031(6) . . ? C115 H114 2.003(5) . . ? C115 H116 2.054(5) . . ? C116 H115 2.044(4) . . ? H13a H13b 1.5520(3) . . ? H13a H13c 1.5168(2) . . ? H13b H13c 1.5178(3) . . ? H15 H25 1.3867(4) . 2_655 ? H23a H23b 2.1368(3) . 3_665 ? H23a H23b 2.2721(13) . 16_556 ? H23a H23b 1.5520(3) . . ? H23a H23c 1.5216(3) . . ? H23a H24 1.2928(3) . 2_655 ? H23a H24 2.3881(4) . . ? H23b H23c 1.5398(3) . . ? H23c H24 1.4306(3) . 2_655 ? H24 H24 2.3260(5) . 3_665 ? H24 H24 2.3260(4) . 2_655 ? H112 H113 2.3648(4) . . ? H113 H114 2.3385(8) . . ? H114 H115 2.2894(4) . . ? H115 H116 2.3706(4) . . ? 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 N12 Ag P 130.77(9) . . . ? N12 Ag N12 81.96(13) . . 2_655 ? N12 Ag N12 81.96(13) . . 3_665 ? P Ag N12 130.78(8) . . 2_655 ? P Ag N12 130.78(8) . . 3_665 ? N12 Ag N12 81.97(11) 2_655 . 3_665 ? N11 B N21 109.3(3) . . . ? N11 B N11 109.7(3) . . 2_655 ? N11 B N11 109.7(3) . . 3_665 ? N21 B N11 109.3(3) . . 2_655 ? N21 B N11 109.3(3) . . 3_665 ? N11 B N11 109.6(3) 2_655 . 3_665 ? B N11 N12 121.0(4) . . . ? B N11 C15 130.8(4) . . . ? N12 N11 C15 108.2(4) . . . ? Ag N12 N11 117.0(3) . . . ? Ag N12 C13 132.7(3) . . . ? N11 N12 C13 106.8(4) . . . ? N12 C13 C131 120.1(5) . . . ? N12 C13 C14 110.1(5) . . . ? C131 C13 C14 129.8(6) . . . ? C13 C131 H13a 109.5(5) . . . ? C13 C131 H13b 109.2(7) . . . ? C13 C131 H13c 115.5(5) . . . ? H13a C131 H13b 110.0(5) . . . ? H13a C131 H13c 106.7(8) . . . ? H13b C131 H13c 105.8(6) . . . ? C13 C14 C15 106.0(5) . . . ? C13 C14 H14 129.7(6) . . . ? C15 C14 H14 124.2(5) . . . ? N11 C15 C14 109.0(4) . . . ? N11 C15 H15 123.7(6) . . . ? C14 C15 H15 127.3(6) . . . ? B N21 N22 120.0(5) . . . ? B N21 C25 130.5(9) . . . ? B N21 N22 120.0(6) . . 2_655 ? B N21 C25 130.5(10) . . 2_655 ? B N21 N22 120.0(5) . . 3_665 ? B N21 C25 130.5(10) . . 3_665 ? N22 N21 C25 104.4(11) . . . ? N22 N21 N22 97.1(8) . . 2_655 ? N22 N21 C25 27.1(10) . . 2_655 ? N22 N21 N22 97.2(7) . . 3_665 ? N22 N21 C25 70.4(11) . . 3_665 ? C25 N21 N22 70.4(12) . . 2_655 ? C25 N21 C25 82.3(13) . . 2_655 ? C25 N21 N22 27.1(13) . . 3_665 ? C25 N21 C25 82.3(13) . . 3_665 ? N22 N21 C25 104.4(12) 2_655 . 2_655 ? N22 N21 N22 97.2(8) 2_655 . 3_665 ? N22 N21 C25 27.1(9) 2_655 . 3_665 ? C25 N21 N22 70.5(9) 2_655 . 3_665 ? C25 N21 C25 82.3(15) 2_655 . 3_665 ? N22 N21 C25 104.4(11) 3_665 . 3_665 ? N21 N22 C23 112.2(9) . . . ? N21 N22 C24 94.5(8) . . 2_655 ? N21 N22 C25 57(2) . . 2_655 ? N21 N22 H25 104.5(9) . . 2_655 ? N21 N22 C25 47.8(8) . . 3_665 ? C23 N22 C24 24.9(11) . . 2_655 ? C23 N22 C25 71(2) . . 2_655 ? C23 N22 H25 89.0(13) . . 2_655 ? C23 N22 C25 88.7(13) . . 3_665 ? C24 N22 C25 71(2) 2_655 . 2_655 ? C24 N22 H25 111.0(14) 2_655 . 2_655 ? C24 N22 C25 63.9(12) 2_655 . 3_665 ? C25 N22 H25 67(2) 2_655 . 2_655 ? C25 N22 C25 82(2) 2_655 . 3_665 ? H25 N22 C25 147.9(11) 2_655 . 3_665 ? N22 C23 C231 134.6(13) . . . ? N22 C23 C24 101.7(11) . . . ? N22 C23 C23 87.2(11) . . 2_655 ? N22 C23 C24 91(2) . . 2_655 ? N22 C23 C25 29.4(9) . . 2_655 ? N22 C23 H24 139.7(15) . . 2_655 ? N22 C23 C23 100.2(9) . . 3_665 ? N22 C23 C24 92.8(11) . . 3_665 ? C231 C23 C24 123.5(14) . . . ? C231 C23 C23 118.4(16) . . 2_655 ? C231 C23 C24 116(2) . . 2_655 ? C231 C23 C25 153(2) . . 2_655 ? C231 C23 H24 31.5(13) . . 2_655 ? C231 C23 C23 124.8(12) . . 3_665 ? C231 C23 C24 123.6(16) . . 3_665 ? C24 C23 C23 58.8(12) . . 2_655 ? C24 C23 C24 56(2) . . 2_655 ? C24 C23 C25 76.5(11) . . 2_655 ? C24 C23 H24 109.0(13) . . 2_655 ? C24 C23 C23 2.1(9) . . 3_665 ? C24 C23 C24 40.6(13) . . 3_665 ? C23 C23 C24 4.5(16) 2_655 . 2_655 ? C23 C23 C25 87.0(14) 2_655 . 2_655 ? C23 C23 H24 86.9(14) 2_655 . 2_655 ? C23 C23 C23 60.0(8) 2_655 . 3_665 ? C23 C23 C24 18.2(8) 2_655 . 3_665 ? C24 C23 C25 90(2) 2_655 . 2_655 ? C24 C23 H24 85(2) 2_655 . 2_655 ? C24 C23 C23 57.4(18) 2_655 . 3_665 ? C24 C23 C24 15.7(18) 2_655 . 3_665 ? C25 C23 H24 168(2) 2_655 . 2_655 ? C25 C23 C23 74.7(9) 2_655 . 3_665 ? C25 C23 C24 83.5(12) 2_655 . 3_665 ? H24 C23 C23 111.0(11) 2_655 . 3_665 ? H24 C23 C24 93.8(14) 2_655 . 3_665 ? C23 C23 C24 41.9(9) 3_665 . 3_665 ? C23 C231 H23a 111.1(15) . . . ? C23 C231 H23b 103(2) . . . ? C23 C231 H23c 110.8(18) . . . ? C23 C231 C24 20.9(11) . . 2_655 ? C23 C231 H24 39.7(13) . . 2_655 ? H23a C231 H23b 106.5(19) . . . ? H23a C231 H23c 118(3) . . . ? H23a C231 C24 109.6(14) . . 2_655 ? H23a C231 H24 109(2) . . 2_655 ? H23b C231 H23c 106.6(16) . . . ? H23b C231 C24 84.1(17) . . 2_655 ? H23b C231 H24 66(2) . . 2_655 ? H23c C231 C24 125.3(17) . . 2_655 ? H23c C231 H24 132(3) . . 2_655 ? C24 C231 H24 19.0(12) 2_655 . 2_655 ? C23 C24 C25 111.6(12) . . . ? C23 C24 H24 127.4(17) . . . ? C23 C24 C23 79.4(12) . . 2_655 ? C23 C24 C24 28.2(14) . . 2_655 ? C23 C24 C25 50.7(9) . . 2_655 ? C23 C24 N22 110.1(12) . . 3_665 ? C23 C24 C23 173(3) . . 3_665 ? C23 C24 C231 140.1(16) . . 3_665 ? C23 C24 C24 88.2(15) . . 3_665 ? C25 C24 H24 118.8(13) . . . ? C25 C24 C23 80.6(14) . . 2_655 ? C25 C24 C24 104.2(15) . . 2_655 ? C25 C24 C25 63.6(11) . . 2_655 ? C25 C24 N22 26.3(11) . . 3_665 ? C25 C24 C23 64.1(18) . . 3_665 ? C25 C24 C231 106.7(12) . . 3_665 ? C25 C24 C24 78.1(16) . . 3_665 ? H24 C24 C23 121.8(17) . . 2_655 ? H24 C24 C24 135.2(15) . . 2_655 ? H24 C24 C25 151(2) . . 2_655 ? H24 C24 N22 108.3(12) . . 3_665 ? H24 C24 C23 55.5(16) . . 3_665 ? H24 C24 C231 12.7(8) . . 3_665 ? H24 C24 C24 115(2) . . 3_665 ? C23 C24 C24 51.3(14) 2_655 . 2_655 ? C23 C24 C25 86.9(12) 2_655 . 2_655 ? C23 C24 N22 106.2(13) 2_655 . 3_665 ? C23 C24 C23 104(3) 2_655 . 3_665 ? C23 C24 C231 118.2(16) 2_655 . 3_665 ? C23 C24 C24 8.9(9) 2_655 . 3_665 ? C24 C24 C25 59.9(12) 2_655 . 2_655 ? C24 C24 N22 116.0(12) 2_655 . 3_665 ? C24 C24 C23 155(4) 2_655 . 3_665 ? C24 C24 C231 144.6(14) 2_655 . 3_665 ? C24 C24 C24 60.0(16) 2_655 . 3_665 ? C25 C24 N22 60.0(9) 2_655 . 3_665 ? C25 C24 C23 123(2) 2_655 . 3_665 ? C25 C24 C231 152.3(17) 2_655 . 3_665 ? C25 C24 C24 93.3(14) 2_655 . 3_665 ? N22 C24 C23 63.7(16) 3_665 . 3_665 ? N22 C24 C231 99.3(11) 3_665 . 3_665 ? N22 C24 C24 104.3(15) 3_665 . 3_665 ? C23 C24 C231 43.0(17) 3_665 . 3_665 ? C23 C24 C24 96(3) 3_665 . 3_665 ? C231 C24 C24 110.5(18) 3_665 . 3_665 ? N21 C25 C24 109.2(12) . . . ? N21 C25 H25 128(2) . . . ? N21 C25 N22 61.8(10) . . 2_655 ? N21 C25 C25 48.8(10) . . 2_655 ? N21 C25 N22 96(2) . . 3_665 ? N21 C25 C23 135.3(15) . . 3_665 ? N21 C25 C24 98.5(12) . . 3_665 ? N21 C25 C25 48.8(10) . . 3_665 ? C24 C25 H25 119.9(17) . . . ? C24 C25 N22 95.5(14) . . 2_655 ? C24 C25 C25 63.9(12) . . 2_655 ? C24 C25 N22 82(2) . . 3_665 ? C24 C25 C23 26.1(8) . . 3_665 ? C24 C25 C24 42.0(13) . . 3_665 ? C24 C25 C25 82.5(13) . . 3_665 ? H25 C25 N22 125(2) . . 2_655 ? H25 C25 C25 147(2) . . 2_655 ? H25 C25 N22 75.0(17) . . 3_665 ? H25 C25 C23 94.5(14) . . 3_665 ? H25 C25 C24 129.4(18) . . 3_665 ? H25 C25 C25 149(2) . . 3_665 ? N22 C25 C25 84.1(12) 2_655 . 2_655 ? N22 C25 N22 156(2) 2_655 . 3_665 ? N22 C25 C23 108.4(16) 2_655 . 3_665 ? N22 C25 C24 56.1(11) 2_655 . 3_665 ? N22 C25 C25 24.2(9) 2_655 . 3_665 ? C25 C25 N22 73.4(19) 2_655 . 3_665 ? C25 C25 C23 88.3(14) 2_655 . 3_665 ? C25 C25 C24 77.0(12) 2_655 . 3_665 ? C25 C25 C25 60.0(12) 2_655 . 3_665 ? N22 C25 C23 80(2) 3_665 . 3_665 ? N22 C25 C24 124(3) 3_665 . 3_665 ? N22 C25 C25 133(2) 3_665 . 3_665 ? C23 C25 C24 52.8(12) 3_665 . 3_665 ? C23 C25 C25 103.1(15) 3_665 . 3_665 ? C24 C25 C25 52.5(11) 3_665 . 3_665 ? Ag P C111 114.40(12) . . . ? Ag P C111 114.41(11) . . 2_655 ? Ag P C111 114.41(12) . . 3_665 ? C111 P C111 104.12(17) . . 2_655 ? C111 P C111 104.12(17) . . 3_665 ? C111 P C111 104.12(17) 2_655 . 3_665 ? P C111 C112 118.8(3) . . . ? P C111 C116 123.0(4) . . . ? C112 C111 C116 118.3(4) . . . ? C111 C112 C113 120.7(4) . . . ? C111 C112 H112 118.0(5) . . . ? C113 C112 H112 121.3(5) . . . ? C112 C113 C114 120.2(6) . . . ? C112 C113 H113 120.2(5) . . . ? C114 C113 H113 119.6(6) . . . ? C113 C114 C115 120.5(6) . . . ? C113 C114 H114 122.5(7) . . . ? C115 C114 H114 117.0(5) . . . ? C114 C115 C116 120.5(5) . . . ? C114 C115 H115 119.8(6) . . . ? C116 C115 H115 119.6(6) . . . ? C111 C116 C115 119.8(5) . . . ? C111 C116 H116 117.8(5) . . . ? C115 C116 H116 122.3(4) . . . ? C231 H23b H24 39.3(11) . . 2_655 ? C24 H24 C23 39.7(12) . . 3_665 ? C24 H24 C231 148(2) . . 3_665 ? C24 H24 H23b 135.4(12) . . 3_665 ? C23 H24 C231 108.9(19) 3_665 . 3_665 ? C23 H24 H23b 160.5(12) 3_665 . 3_665 ? C231 H24 H23b 75(2) 3_665 . 3_665 ? C25 H25 N22 38.3(16) . . 3_665 ? 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 15 _reflns_limit_k_min 0 _reflns_limit_k_max 15 _reflns_limit_l_min -40 _reflns_limit_l_max 40 _reflns_number_total 2802 #ActaC _reflns_number_observed 2262 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .758 _reflns_d_resolution_low 11.278 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cp2c _audit_creation_date 97-11-22 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(3-methylpryazolyl)borate:tri(o-tolyl)phosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C37_H41_Ag_B_N8_P _chemical_formula_weight 747.444 #ActaC _chemical_melting_point 227(dec) #ActaC _computing_data_collection 'Enraf-Nonius CAD4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius CAD4 software' #ActaC _computing_data_reduction xtal_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 14.223(4) #ActaC _cell_length_b 14.223(4) #ActaC _cell_length_c 31.221(8) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 90.00000 #ActaC _cell_angle_gamma 120.0000 #ActaC _cell_volume 5470(3) #ActaC _cell_formula_units_Z 6 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 11.4 #ActaC _cell_measurement_theta_max 17.9 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting trigonal #ActaC _symmetry_space_group_name_H-M r_-3:h #ActaC _symmetry_space_group_name_Hall -r_3 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -y,+x-y,+z -x+y,-x,+z -x,-y,-z +y,-x+y,-z +x-y,+x,-z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.45 #ActaC _exptl_crystal_size_mid 0.39 #ActaC _exptl_crystal_size_min 0.21 #ActaC _exptl_crystal_density_diffrn 1.361 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2316 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.63 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.81 #ActaC _exptl_absorpt_correction_T_max 0.89 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; data collected in rhombohedral setting ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 9 9 9 -9 -9 -9 4 7 2 -4 -7 -2 7 2 4 -7 -2 -4 2 4 7 -2 -4 -7 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number 6400 #ActaC _diffrn_reflns_av_R_equivalents .09 #ActaC _diffrn_reflns_av_sigmaI/netI .07 #ActaC _diffrn_reflns_limit_h_min -14 #ActaC _diffrn_reflns_limit_h_max 12 #ActaC _diffrn_reflns_limit_k_min -13 #ActaC _diffrn_reflns_limit_k_max 16 #ActaC _diffrn_reflns_limit_l_min -12 #ActaC _diffrn_reflns_limit_l_max 37 #ActaC _diffrn_reflns_theta_min 1.78 #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 ? 0 222 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 246 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ag ? 0 6 -1.085 1.101 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 B ? 0 6 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 48 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 6 .09 .095 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 .66667 .33333 .513783(17) .0533(4) Uani ? ? B .66663 .33337 .6211(3) .064(5) Uani ? ? N11 .7475(4) .2977(4) .60554(11) .055(2) Uani ? ? N12 .7526(4) .2747(4) .56315(11) .056(2) Uani ? ? C13 .8292(4) .2482(4) .56030(15) .055(3) Uani ? ? C131 .8539(5) .2141(5) .51829(18) .074(4) Uani ? ? C14 .8715(5) .2493(6) .59984(18) .090(4) Uani ? ? C15 .8195(5) .2834(6) .62742(16) .083(4) Uani ? ? N21 .66667 .33333 .6703(2) .089(5) Uani ? ? N22 .7641(8) .4069(7) .6951(3) .068(4) Uiso ? ? C23 .7441(7) .3600(7) .7396(3) .160(12) Uiso ? ? C231 .8027(10) .3949(9) .7710(4) .057(4) Uiso ? ? C24 .6444(10) .2671(8) .7376(3) .061(4) Uiso ? ? C25 .5998(8) .2515(8) .6978(5) .104(7) Uiso ? ? P .66667 .33333 .43743(6) .0431(9) Uani ? ? C111 .6592(4) .4473(4) .41361(13) .049(2) Uani ? ? C112 .5813(4) .4725(4) .42761(14) .054(3) Uani ? ? C1121 .4942(5) .4046(5) .45919(17) .071(3) Uani ? ? C113 .5844(5) .5644(5) .41062(18) .073(4) Uani ? ? C114 .6605(6) .6291(5) .38067(18) .084(4) Uani ? ? C115 .7352(5) .6028(5) .36690(19) .082(4) Uani ? ? C116 .7356(4) .5130(5) .38289(14) .057(3) Uani ? ? H131a .82974 .24241 .49651 .11760 Uiso ? ? H131b .93173 .24751 .51711 .11760 Uiso ? ? H131c .82188 .13953 .51746 .11760 Uiso ? ? H14 .92286 .22901 .60768 .12400 Uiso ? ? H15 .83224 .29722 .65740 .10730 Uiso ? ? H231a .77890 .34750 .79495 .11510 Uiso ? ? H231b .87558 .40694 .76291 .11510 Uiso ? ? H231c .81394 .46447 .77879 .11510 Uiso ? ? H24 .61349 .21907 .76534 .09980 Uiso ? ? H25 .52784 .18895 .69193 .10750 Uiso ? ? H1121a .52470 .39138 .48461 .11510 Uiso ? ? H1121b .45438 .43876 .46745 .11510 Uiso ? ? H1121c .44465 .33517 .44681 .11510 Uiso ? ? H113 .53481 .58337 .42194 .09980 Uiso ? ? H114 .65731 .68916 .36818 .10750 Uiso ? ? H115 .79029 .64814 .34733 .09810 Uiso ? ? H116 .78599 .49483 .37235 .07060 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 .0615(4) .0615(4) .0370(3) .03073(19) .00000 .00000 B .077(6) .077(6) .038(4) .039(3) .00000 .00000 N11 .063(3) .062(3) .046(2) .036(3) -.005(2) .003(2) N12 .063(3) .066(3) .047(2) .038(3) -.006(2) -.006(2) C13 .057(4) .050(4) .062(3) .029(3) -.005(3) -.004(3) C131 .069(5) .084(5) .082(4) .049(4) -.004(3) -.015(4) C14 .076(5) .146(7) .075(4) .077(5) .007(4) .014(4) C15 .070(5) .128(6) .060(3) .056(5) -.014(3) -.005(4) N21 .107(5) .107(5) .053(4) .054(3) .00000 .00000 P .0454(9) .0454(9) .0385(9) .0227(5) .00000 .00000 C111 .052(3) .051(3) .045(2) .028(3) -.005(2) -.000(2) C112 .062(4) .051(4) .057(3) .033(3) -.004(3) -.004(3) C1121 .073(5) .085(5) .073(3) .052(4) .013(3) .001(3) C113 .090(5) .071(5) .078(3) .055(4) .001(4) -.001(3) C114 .112(6) .055(4) .091(4) .046(4) .002(4) .012(4) C115 .099(5) .054(4) .083(4) .032(4) .010(4) .023(3) C116 .064(4) .053(4) .052(2) .029(3) .003(3) .007(3) _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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 1664(652) #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 1464 #ActaC _refine_ls_number_parameters 152 #ActaC _refine_ls_number_restraints 19 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .073 #ActaC _refine_ls_R_factor_obs .054 #ActaC _refine_ls_wR_factor_all .062 #ActaC _refine_ls_wR_factor_obs .057 #ActaC _refine_ls_goodness_of_fit_all 1.773 #ActaC _refine_ls_goodness_of_fit_obs 1.979 #ActaC _refine_ls_shift/esd_max .142 #ActaC _refine_ls_shift/esd_mean .008 #ActaC _refine_diff_density_min -1.137 #ActaC _refine_diff_density_max .766 #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 N12 2.363(5) . . ? Ag P 2.384(2) . . ? Ag N12 2.363(8) . 2_655 ? Ag N12 2.363(7) . 3_665 ? B N11 1.549(7) . . ? B N21 1.537(11) . . ? B N11 1.547(10) . 2_655 ? B N11 1.548(8) . 3_665 ? N11 N12 1.374(5) . . ? N11 C15 1.329(10) . . ? N12 C13 1.322(9) . . ? C13 C131 1.500(9) . . ? C13 C14 1.370(8) . . ? C131 H131a .938(8) . . ? C131 H131b .963(7) . . ? C131 H131c .922(7) . . ? C14 C15 1.371(11) . . ? C14 H14 .943(9) . . ? C15 H15 .955(5) . . ? N21 N22 1.471(10) . . ? N21 C25 1.374(13) . . ? N21 N22 1.471(17) . 2_655 ? N21 C25 1.374(15) . 2_655 ? N21 N22 1.471(12) . 3_665 ? N21 C25 1.374(18) . 3_665 ? N22 C23 1.504(14) . . ? N22 C24 1.395(14) . 2_655 ? N22 C25 .75(2) . 2_655 ? N22 H25 1.427(13) . 2_655 ? N22 C25 1.56(3) . 3_665 ? C23 C231 1.222(15) . . ? C23 C24 1.374(12) . . ? C23 C23 1.68(2) . 2_655 ? C23 C24 .36(3) . 2_655 ? C23 C25 1.320(18) . 2_655 ? C23 H24 .951(9) . 2_655 ? C23 C23 1.678(15) . 3_665 ? C23 C24 1.70(3) . 3_665 ? C231 H231a .948(12) . . ? C231 H231b .996(15) . . ? C231 H231c .951(14) . . ? C231 C24 1.374(17) . 2_655 ? C231 H24 .354(15) . 2_655 ? C24 C25 1.362(18) . . ? C24 H24 1.054(9) . . ? C24 C24 1.44(2) . 2_655 ? C24 C24 1.44(3) . 3_665 ? C25 H25 .981(9) . . ? P C111 1.834(7) . . ? P C111 1.834(7) . 2_655 ? P C111 1.834(12) . 3_665 ? C111 C112 1.395(10) . . ? C111 C116 1.400(6) . . ? C112 C1121 1.497(7) . . ? C112 C113 1.391(10) . . ? C1121 H1121a .966(6) . . ? C1121 H1121b .949(8) . . ? C1121 H1121c .962(5) . . ? C113 C114 1.377(8) . . ? C113 H113 .941(8) . . ? C114 C115 1.361(13) . . ? C114 H114 .960(8) . . ? C115 C116 1.374(11) . . ? C115 H115 .948(6) . . ? C116 H116 .934(7) . . ? H231c H24 .9600(2) . 2_655 ? 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 ? ? ? ? ? ? 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 N12 Ag P 130.71(12) . . . ? N12 Ag N12 82.1(2) . . 2_655 ? N12 Ag N12 82.1(2) . . 3_665 ? P Ag N12 130.71(16) . . 2_655 ? P Ag N12 130.71(15) . . 3_665 ? N12 Ag N12 82.06(14) 2_655 . 3_665 ? N11 B N21 108.2(3) . . . ? N11 B N11 110.6(4) . . 2_655 ? N11 B N11 110.6(5) . . 3_665 ? N21 B N11 108.3(4) . . 2_655 ? N21 B N11 108.3(3) . . 3_665 ? N11 B N11 110.7(4) 2_655 . 3_665 ? B N11 N12 121.1(5) . . . ? B N11 C15 130.1(5) . . . ? N12 N11 C15 108.8(6) . . . ? Ag N12 N11 116.5(4) . . . ? Ag N12 C13 134.6(3) . . . ? N11 N12 C13 106.4(5) . . . ? N12 C13 C131 120.7(5) . . . ? N12 C13 C14 110.8(6) . . . ? C131 C13 C14 128.3(7) . . . ? C13 C131 H131a 107.5(8) . . . ? C13 C131 H131b 105.8(5) . . . ? C13 C131 H131c 109.6(5) . . . ? H131a C131 H131b 109.8(5) . . . ? H131a C131 H131c 113.4(6) . . . ? H131b C131 H131c 110.5(9) . . . ? C13 C14 C15 105.0(7) . . . ? C13 C14 H14 129.3(7) . . . ? C15 C14 H14 125.6(6) . . . ? N11 C15 C14 108.9(5) . . . ? N11 C15 H15 123.6(8) . . . ? C14 C15 H15 127.5(8) . . . ? B N21 N22 121.8(5) . . . ? B N21 C25 128.6(6) . . . ? B N21 N22 121.7(6) . . 2_655 ? B N21 C25 128.6(7) . . 2_655 ? B N21 N22 121.8(5) . . 3_665 ? B N21 C25 128.6(7) . . 3_665 ? N22 N21 C25 106.3(8) . . . ? N22 N21 N22 94.9(7) . . 2_655 ? N22 N21 C25 30.4(10) . . 2_655 ? N22 N21 N22 94.9(8) . . 3_665 ? N22 N21 C25 66.2(10) . . 3_665 ? C25 N21 N22 66.2(9) . . 2_655 ? C25 N21 C25 85.2(9) . . 2_655 ? C25 N21 N22 30.4(10) . . 3_665 ? C25 N21 C25 85.2(8) . . 3_665 ? N22 N21 C25 106.3(10) 2_655 . 2_655 ? N22 N21 N22 94.9(11) 2_655 . 3_665 ? N22 N21 C25 30.4(9) 2_655 . 3_665 ? C25 N21 N22 66.2(10) 2_655 . 3_665 ? C25 N21 C25 85.2(13) 2_655 . 3_665 ? N22 N21 C25 106.3(9) 3_665 . 3_665 ? N21 N22 C23 105.6(6) . . . ? N21 N22 C24 103.9(7) . . 2_655 ? N21 N22 C25 67.6(12) . . 2_655 ? N21 N22 H25 94.3(6) . . 2_655 ? N21 N22 C25 53.9(6) . . 3_665 ? C23 N22 C24 13.5(11) . . 2_655 ? C23 N22 C25 61.4(15) . . 2_655 ? C23 N22 H25 79.2(8) . . 2_655 ? C23 N22 C25 87.9(9) . . 3_665 ? C24 N22 C25 71.8(18) 2_655 . 2_655 ? C24 N22 H25 92.7(12) 2_655 . 2_655 ? C24 N22 C25 76.6(10) 2_655 . 3_665 ? C25 N22 H25 40.1(12) 2_655 . 2_655 ? C25 N22 C25 101.6(13) 2_655 . 3_665 ? H25 N22 C25 141.0(7) 2_655 . 3_665 ? N22 C23 C231 128.5(8) . . . ? N22 C23 C24 105.1(8) . . . ? N22 C23 C23 84.3(8) . . 2_655 ? N22 C23 C24 66(2) . . 2_655 ? N22 C23 C25 30.0(11) . . 2_655 ? N22 C23 H24 128.2(8) . . 2_655 ? N22 C23 C23 105.8(7) . . 3_665 ? N22 C23 C24 86.9(8) . . 3_665 ? C231 C23 C24 126.4(9) . . . ? C231 C23 C23 114.1(11) . . 2_655 ? C231 C23 C24 108(3) . . 2_655 ? C231 C23 C25 141.2(11) . . 2_655 ? C231 C23 H24 12.2(8) . . 2_655 ? C231 C23 C23 125.3(9) . . 3_665 ? C231 C23 C24 121.2(11) . . 3_665 ? C24 C23 C23 66.7(9) . . 2_655 ? C24 C23 C24 93(2) . . 2_655 ? C24 C23 C25 85.8(8) . . 2_655 ? C24 C23 H24 124.8(9) . . 2_655 ? C24 C23 C23 7.1(9) . . 3_665 ? C24 C23 C24 54.6(9) . . 3_665 ? C23 C23 C24 28(2) 2_655 . 2_655 ? C23 C23 C25 97.4(11) 2_655 . 2_655 ? C23 C23 H24 102.1(10) 2_655 . 2_655 ? C23 C23 C23 60.0(9) 2_655 . 3_665 ? C23 C23 C24 12.2(7) 2_655 . 3_665 ? C24 C23 C25 89(2) 2_655 . 2_655 ? C24 C23 H24 96(3) 2_655 . 2_655 ? C24 C23 C23 87(2) 2_655 . 3_665 ? C24 C23 C24 39(2) 2_655 . 3_665 ? C25 C23 H24 148.4(9) 2_655 . 2_655 ? C25 C23 C23 89.3(7) 2_655 . 3_665 ? C25 C23 C24 94.1(10) 2_655 . 3_665 ? H24 C23 C23 122.0(8) 2_655 . 3_665 ? H24 C23 C24 109.7(10) 2_655 . 3_665 ? C23 C23 C24 48.0(8) 3_665 . 3_665 ? C23 C231 H231a 114.6(10) . . . ? C23 C231 H231b 107.8(12) . . . ? C23 C231 H231c 110.7(15) . . . ? C23 C231 C24 14.4(12) . . 2_655 ? C23 C231 H24 34.5(17) . . 2_655 ? H231a C231 H231b 107.1(15) . . . ? H231a C231 H231c 110.7(13) . . . ? H231a C231 C24 120.0(11) . . 2_655 ? H231a C231 H24 113(2) . . 2_655 ? H231b C231 H231c 105.5(9) . . . ? H231b C231 C24 115.6(12) . . 2_655 ? H231b C231 H24 134(2) . . 2_655 ? H231c C231 C24 96.6(16) . . 2_655 ? H231c C231 H24 81(2) . . 2_655 ? C24 C231 H24 21.6(18) 2_655 . 2_655 ? C23 C24 C25 111.7(8) . . . ? C23 C24 H24 118.8(9) . . . ? C23 C24 C23 65.3(7) . . 2_655 ? C23 C24 C24 14.4(10) . . 2_655 ? C23 C24 N22 101.1(9) . . 3_665 ? C23 C24 C23 144(3) . . 3_665 ? C23 C24 C231 125.8(11) . . 3_665 ? C23 C24 C24 74.2(11) . . 3_665 ? C25 C24 H24 129.4(9) . . . ? C25 C24 C23 87.2(10) . . 2_655 ? C25 C24 C24 105.1(9) . . 2_655 ? C25 C24 N22 31.6(11) . . 3_665 ? C25 C24 C23 76(2) . . 3_665 ? C25 C24 C231 122.4(11) . . 3_665 ? C25 C24 C24 81.8(10) . . 3_665 ? H24 C24 C23 113.5(10) . . 2_655 ? H24 C24 C24 124.1(8) . . 2_655 ? H24 C24 N22 129.8(10) . . 3_665 ? H24 C24 C23 64(2) . . 3_665 ? H24 C24 C231 7.1(8) . . 3_665 ? H24 C24 C24 111.5(11) . . 3_665 ? C23 C24 C24 51.2(10) 2_655 . 2_655 ? C23 C24 N22 110.1(10) 2_655 . 3_665 ? C23 C24 C23 81(3) 2_655 . 3_665 ? C23 C24 C231 114.2(13) 2_655 . 3_665 ? C23 C24 C24 9.1(8) 2_655 . 3_665 ? C24 C24 N22 102.3(8) 2_655 . 3_665 ? C24 C24 C23 132(3) 2_655 . 3_665 ? C24 C24 C231 130.5(9) 2_655 . 3_665 ? C24 C24 C24 60.0(13) 2_655 . 3_665 ? N22 C24 C23 101(2) 3_665 . 3_665 ? N22 C24 C231 125.1(10) 3_665 . 3_665 ? N22 C24 C24 107.6(11) 3_665 . 3_665 ? C23 C24 C231 58(3) 3_665 . 3_665 ? C23 C24 C24 73(3) 3_665 . 3_665 ? C231 C24 C24 111.0(15) 3_665 . 3_665 ? N21 C25 C24 111.3(7) . . . ? N21 C25 H25 128.2(14) . . . ? N21 C25 N22 59.9(6) . . 2_655 ? N21 C25 N22 82.0(12) . . 3_665 ? N21 C25 C23 123.1(9) . . 3_665 ? C24 C25 H25 120.5(12) . . . ? C24 C25 N22 98.0(10) . . 2_655 ? C24 C25 N22 76.7(15) . . 3_665 ? C24 C25 C23 15.3(10) . . 3_665 ? H25 C25 N22 109.0(11) . . 2_655 ? H25 C25 N22 110.3(15) . . 3_665 ? H25 C25 C23 107.8(12) . . 3_665 ? N22 C25 N22 136.9(12) 2_655 . 3_665 ? N22 C25 C23 95.7(11) 2_655 . 3_665 ? N22 C25 C23 88.7(18) 3_665 . 3_665 ? Ag P C111 113.93(16) . . . ? Ag P C111 113.93(16) . . 2_655 ? Ag P C111 113.9(2) . . 3_665 ? C111 P C111 104.7(4) . . 2_655 ? C111 P C111 104.7(3) . . 3_665 ? C111 P C111 104.7(3) 2_655 . 3_665 ? P C111 C112 120.3(3) . . . ? P C111 C116 120.0(6) . . . ? C112 C111 C116 119.7(6) . . . ? C111 C112 C1121 123.2(6) . . . ? C111 C112 C113 117.8(5) . . . ? C1121 C112 C113 119.0(7) . . . ? C112 C1121 H1121a 111.1(6) . . . ? C112 C1121 H1121b 111.2(6) . . . ? C112 C1121 H1121c 110.1(5) . . . ? H1121a C1121 H1121b 108.5(6) . . . ? H1121a C1121 H1121c 107.5(7) . . . ? H1121b C1121 H1121c 108.4(6) . . . ? C112 C113 C114 122.1(8) . . . ? C112 C113 H113 116.7(5) . . . ? C114 C113 H113 121.0(8) . . . ? C113 C114 C115 119.4(7) . . . ? C113 C114 H114 119.9(9) . . . ? C115 C114 H114 120.5(6) . . . ? C114 C115 C116 120.6(5) . . . ? C114 C115 H115 120.6(8) . . . ? C116 C115 H115 118.7(8) . . . ? C111 C116 C115 120.4(7) . . . ? C111 C116 H116 120.2(7) . . . ? C115 C116 H116 119.3(5) . . . ? C231 H231c H24 21.3(8) . . 2_655 ? C24 H24 C23 19.8(14) . . 3_665 ? C24 H24 C231 151(3) . . 3_665 ? C24 H24 H231c 121.6(9) . . 3_665 ? C23 H24 C231 133(4) 3_665 . 3_665 ? C23 H24 H231c 139.6(12) 3_665 . 3_665 ? C231 H24 H231c 78(4) 3_665 . 3_665 ? C25 H25 N22 29.6(10) . . 3_665 ? 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 14 _reflns_limit_k_min 0 _reflns_limit_k_max 14 _reflns_limit_l_min -36 _reflns_limit_l_max 37 _reflns_number_total 2145 #ActaC _reflns_number_observed 1464 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .841 _reflns_d_resolution_low 11.432 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_im4pcy _audit_creation_date 97-11-23 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(3-methylpyrazolyl)borate;tri(m-tolyl)phosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C37_H41_Ag1_B1_N8_P1 #ActaC _chemical_formula_weight 747.44 #ActaC _chemical_melting_point 120-122 #ActaC _computing_data_collection 'Enraf-Nonius Cad4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius Cad4 software' #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 13.091(3) #ActaC _cell_length_b 15.574(4) #ActaC _cell_length_c 19.070(4) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 108.01(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3697.5(15) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 11.4 #ActaC _cell_measurement_theta_max 13.9 #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 prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.60 #ActaC _exptl_crystal_size_mid 0.42 #ActaC _exptl_crystal_size_min 0.36 #ActaC _exptl_crystal_density_diffrn 1.343 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1544 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.63 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.76 #ActaC _exptl_absorpt_correction_T_max 0.81 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 5 4 -8 -5 -4 8 -5 4 -8 5 -4 8 5 5 6 -5 -5 6 5 -5 6 -5 6 -6 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number 9252 #ActaC _diffrn_reflns_av_R_equivalents .038 #ActaC _diffrn_reflns_av_sigmaI/netI .07 #ActaC _diffrn_reflns_limit_h_min -15 #ActaC _diffrn_reflns_limit_h_max 5 #ActaC _diffrn_reflns_limit_k_min -18 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -22 #ActaC _diffrn_reflns_limit_l_max 22 #ActaC _diffrn_reflns_theta_min 1.67 #ActaC _diffrn_reflns_theta_max 24.97 #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 ? 0 148 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 164 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 B ? 0 4 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 32 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 4 .09 .095 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 .04868(6) .42259(6) .29891(5) .0600(5) Uani ? ? B -.1385(10) .5147(10) .1572(8) .060(9) Uani ? ? N11 -.0680(7) .5865(7) .2073(5) .062(6) Uani ? ? N12 .0123(7) .5650(6) .2707(5) .067(6) Uani ? ? C13 .0452(11) .6401(9) .3006(8) .080(9) Uani ? ? C131 .1384(11) .6441(9) .3726(8) .120(11) Uani ? ? C14 -.0075(13) .7073(9) .2593(11) .129(13) Uani ? ? C15 -.0810(10) .6704(10) .2021(9) .101(11) Uani ? ? N21 -.0725(7) .4531(6) .1269(5) .056(6) Uani ? ? N22 .0191(7) .4155(7) .1712(4) .061(6) Uani ? ? C23 .0515(10) .3587(9) .1320(7) .073(9) Uani ? ? C231 .1464(12) .3020(10) .1641(8) .118(12) Uani ? ? C24 -.0200(12) .3552(10) .0613(7) .088(10) Uani ? ? C25 -.0957(10) .4151(11) .0598(7) .083(9) Uani ? ? N31 -.1981(7) .4649(6) .2030(5) .063(6) Uani ? ? N32 -.1386(6) .4197(6) .2635(4) .056(5) Uani ? ? C33 -.2048(10) .3837(8) .2938(7) .072(9) Uani ? ? C331 -.1652(9) .3284(9) .3612(7) .091(10) Uani ? ? C34 -.3105(10) .4046(10) .2533(9) .113(12) Uani ? ? C35 -.3016(9) .4548(9) .1977(8) .103(11) Uani ? ? N41 -.2152(8) .5617(7) .0888(5) .080(7) Uani ? ? N42 -.3195(8) .5818(7) .0794(5) .081(7) Uani ? ? C43 -.3506(11) .6315(9) .0192(7) .081(9) Uani ? ? C431 -.4636(11) .6640(10) -.0112(7) .124(12) Uani ? ? C44 -.2675(13) .6442(10) -.0099(8) .117(12) Uani ? ? C45 -.1807(11) .6006(11) .0361(9) .128(13) Uani ? ? P .1988(2) .3601(2) .38562(16) .0549(18) Uani ? ? C111 .3224(8) .4106(7) .3839(5) .050(7) Uani ? ? C112 .4222(10) .3909(7) .4341(6) .063(8) Uani ? ? C113 .5184(9) .4289(9) .4308(6) .067(8) Uani ? ? C1131 .6235(9) .4009(9) .4838(7) .108(10) Uani ? ? C114 .5097(11) .4892(11) .3769(8) .097(11) Uani ? ? C115 .4121(12) .5097(10) .3275(7) .105(11) Uani ? ? C116 .3212(9) .4720(9) .3332(7) .077(9) Uani ? ? C211 .2237(10) .2468(8) .3744(5) .057(8) Uani ? ? C212 .1461(10) .1892(10) .3787(6) .071(9) Uani ? ? C213 .1559(11) .1012(10) .3693(7) .079(10) Uani ? ? C2131 .0715(14) .0405(11) .3734(9) .155(15) Uani ? ? C214 .2479(13) .0735(10) .3572(6) .081(9) Uani ? ? C215 .3258(10) .1262(11) .3483(7) .086(10) Uani ? ? C216 .3101(10) .2142(9) .3590(6) .068(9) Uani ? ? C311 .1985(8) .3689(7) .4807(6) .050(7) Uani ? ? C312 .2601(9) .3176(7) .5384(7) .068(8) Uani ? ? C313 .2578(11) .3296(9) .6108(7) .083(10) Uani ? ? C3131 .3268(15) .2750(11) .6724(8) .165(15) Uani ? ? C314 .1968(11) .3923(10) .6252(6) .076(9) Uani ? ? C315 .1351(10) .4425(9) .5699(8) .088(10) Uani ? ? C316 .1371(9) .4319(9) .4976(7) .082(9) Uani ? ? H131a .18699 .68721 .36875 .16810 Uiso ? ? H131b .10980 .65858 .41187 .16810 Uiso ? ? H131c .17212 .59031 .38204 .16810 Uiso ? ? H14 .00367 .76774 .27032 .14740 Uiso ? ? H15 -.13131 .70156 .16344 .11240 Uiso ? ? H231a .17373 .31223 .21645 .18330 Uiso ? ? H231b .12631 .24384 .15593 .18330 Uiso ? ? H231c .20159 .31492 .14307 .18330 Uiso ? ? H24 -.01730 .31892 .02164 .11000 Uiso ? ? H25 -.15629 .42919 .01763 .10440 Uiso ? ? H331a -.09616 .34845 .38961 .14280 Uiso ? ? H331b -.21330 .33274 .38944 .14280 Uiso ? ? H331c -.16079 .27114 .34662 .14280 Uiso ? ? H34 -.37502 .38610 .26235 .13900 Uiso ? ? H35 -.36024 .48116 .16085 .11460 Uiso ? ? H431a -.49768 .63466 -.05536 .18640 Uiso ? ? H431b -.49961 .65533 .02384 .18640 Uiso ? ? H431c -.46102 .72421 -.02106 .18640 Uiso ? ? H44 -.26869 .67798 -.05188 .14670 Uiso ? ? H45 -.11111 .59683 .03108 .16730 Uiso ? ? H112 .42497 .35168 .47360 .07670 Uiso ? ? H1131a .61969 .40408 .53346 .14500 Uiso ? ? H1131b .63754 .34260 .47429 .14500 Uiso ? ? H1131c .67996 .43617 .48003 .14500 Uiso ? ? H114 .57246 .51728 .37363 .13300 Uiso ? ? H115 .40740 .55122 .28901 .13640 Uiso ? ? H116 .25307 .48992 .29886 .09170 Uiso ? ? H212 .08259 .20978 .38778 .09210 Uiso ? ? H2131a .01437 .07264 .38091 .24750 Uiso ? ? H2131b .04709 .01085 .32785 .24750 Uiso ? ? H2131c .10063 .00274 .41237 .24750 Uiso ? ? H214 .25856 .01290 .35355 .09680 Uiso ? ? H215 .38765 .10432 .33815 .10140 Uiso ? ? H216 .36402 .25341 .35329 .08590 Uiso ? ? H312 .30225 .27196 .52895 .09070 Uiso ? ? H3131a .33045 .21949 .65283 .20980 Uiso ? ? H3131b .39710 .29954 .68826 .20980 Uiso ? ? H3131c .29747 .27310 .71094 .20980 Uiso ? ? H314 .19740 .40290 .67480 .09580 Uiso ? ? H315 .08834 .48414 .58233 .11670 Uiso ? ? H316 .09357 .46893 .46047 .09650 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 .0508(5) .0702(6) .0498(5) .0013(6) .0021(4) .0012(7) B .048(9) .064(11) .059(10) .018(9) .002(8) .015(9) N11 .056(6) .048(7) .083(7) .012(7) .024(6) .005(7) N12 .060(6) .044(7) .083(8) -.010(6) -.000(6) -.003(6) C13 .072(9) .054(10) .116(12) .001(10) .034(8) .002(11) C131 .114(12) .097(13) .119(13) -.040(10) -.009(10) -.035(10) C14 .110(14) .056(12) .19(2) -.012(11) .002(12) -.015(13) C15 .075(11) .054(11) .138(14) .023(8) -.020(10) .012(10) N21 .057(6) .062(8) .047(6) .004(5) .012(5) .005(5) N22 .071(7) .068(7) .047(6) .008(6) .021(5) -.007(6) C23 .079(10) .079(11) .066(10) .003(9) .032(8) -.013(9) C231 .138(14) .108(14) .113(13) .047(11) .044(11) -.009(10) C24 .088(11) .124(14) .050(9) -.018(10) .021(8) -.027(9) C25 .073(9) .124(13) .052(9) -.007(10) .019(7) -.006(10) N31 .051(6) .070(7) .065(7) -.004(6) .015(5) .009(6) N32 .050(5) .071(7) .045(6) -.009(6) .011(5) .012(6) C33 .056(9) .088(11) .075(10) -.019(8) .024(8) .010(8) C331 .091(10) .115(12) .078(10) -.009(9) .040(8) .025(9) C34 .062(10) .123(15) .157(15) -.019(9) .036(10) .072(12) C35 .026(7) .119(14) .154(15) -.016(8) .014(8) .053(11) N41 .053(7) .108(10) .081(8) .009(7) .023(6) .032(7) N42 .083(8) .097(9) .059(7) .014(8) .016(6) .008(7) C43 .087(11) .102(12) .056(9) .035(10) .027(8) .017(9) C431 .099(11) .180(17) .091(11) .074(11) .025(9) .059(11) C44 .112(13) .143(16) .097(13) .042(12) .031(11) .074(11) C45 .102(12) .164(17) .128(13) .031(11) .050(11) .104(13) P .0507(19) .062(2) .048(2) .0031(18) .0090(15) .0038(17) C111 .057(7) .054(9) .039(6) .007(7) .016(6) .011(6) C112 .066(8) .061(9) .058(8) .010(7) .012(7) .012(6) C113 .047(8) .090(10) .064(9) -.012(8) .016(7) -.019(9) C1131 .055(8) .149(15) .100(11) -.007(9) -.007(8) -.020(10) C114 .076(10) .151(16) .074(11) -.037(11) .036(9) -.004(10) C115 .091(11) .150(15) .073(11) -.030(12) .022(9) .023(10) C116 .048(8) .109(12) .071(9) -.003(8) .011(7) .019(9) C211 .068(9) .074(10) .031(7) -.001(8) .019(6) -.001(6) C212 .081(10) .070(11) .073(10) -.020(9) .040(8) -.003(8) C213 .076(10) .084(14) .076(10) -.015(9) .020(8) -.009(9) C2131 .178(17) .117(16) .191(19) -.052(13) .086(15) -.031(13) C214 .092(11) .094(12) .051(8) .002(11) .015(8) -.001(9) C215 .069(10) .115(14) .066(9) .007(10) .009(7) -.016(9) C216 .072(10) .067(11) .062(9) -.001(8) .015(7) -.010(7) C311 .051(7) .047(8) .055(8) .007(6) .023(6) -.001(7) C312 .092(10) .053(9) .068(9) .024(7) .037(8) .014(7) C313 .124(13) .075(11) .051(9) .018(9) .031(9) .012(8) C3131 .27(2) .151(17) .075(11) .092(16) .062(13) .035(11) C314 .085(10) .100(13) .050(8) .003(9) .031(8) -.005(8) C315 .083(10) .109(14) .083(10) .026(9) .044(9) -.009(10) C316 .081(9) .095(12) .064(9) .031(9) .016(7) .012(9) _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 noref #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 2483 #ActaC _refine_ls_number_parameters 433 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .146 #ActaC _refine_ls_R_factor_obs .056 #ActaC _refine_ls_wR_factor_all .075 #ActaC _refine_ls_wR_factor_obs .052 #ActaC _refine_ls_goodness_of_fit_all 1.263 #ActaC _refine_ls_goodness_of_fit_obs 1.517 #ActaC _refine_ls_shift/esd_max .009 #ActaC _refine_ls_shift/esd_mean . #ActaC _refine_diff_density_min -.446 #ActaC _refine_diff_density_max .493 #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 N12 2.297(9) . . ? Ag N22 2.347(9) . . ? Ag N32 2.334(8) . . ? Ag P 2.353(3) . . ? B N11 1.571(17) . . ? B N21 1.520(19) . . ? B N31 1.55(2) . . ? B N41 1.560(16) . . ? N11 N12 1.375(12) . . ? N11 C15 1.318(18) . . ? N12 C13 1.314(17) . . ? C13 C131 1.531(18) . . ? C13 C14 1.36(2) . . ? C131 H131a .943(15) . . ? C131 H131b .962(17) . . ? C131 H131c .937(14) . . ? C14 C15 1.34(2) . . ? C14 H14 .965(15) . . ? C15 H15 .955(13) . . ? N21 N22 1.367(12) . . ? N21 C25 1.356(16) . . ? N22 C23 1.311(18) . . ? C23 C231 1.493(19) . . ? C23 C24 1.384(16) . . ? C231 H231a .965(14) . . ? C231 H231b .942(15) . . ? C231 H231c .949(17) . . ? C24 C25 1.35(2) . . ? C24 H24 .954(14) . . ? C25 H25 .965(11) . . ? N31 N32 1.371(12) . . ? N31 C35 1.336(16) . . ? N32 C33 1.307(17) . . ? C33 C331 1.500(18) . . ? C33 C34 1.398(17) . . ? C331 H331a .951(11) . . ? C331 H331b .950(14) . . ? C331 H331c .941(14) . . ? C34 C35 1.35(2) . . ? C34 H34 .958(15) . . ? C35 H35 .958(12) . . ? N41 N42 1.358(15) . . ? N41 C45 1.37(2) . . ? N42 C43 1.339(17) . . ? C43 C431 1.500(19) . . ? C43 C44 1.38(2) . . ? C431 H431a .941(13) . . ? C431 H431b .938(16) . . ? C431 H431c .960(15) . . ? C44 C45 1.38(2) . . ? C44 H44 .953(16) . . ? C45 H45 .947(16) . . ? P C111 1.807(11) . . ? P C211 1.819(13) . . ? P C311 1.821(12) . . ? C111 C112 1.395(14) . . ? C111 C116 1.357(17) . . ? C112 C113 1.410(18) . . ? C112 H112 .961(11) . . ? C113 C1131 1.498(15) . . ? C113 C114 1.37(2) . . ? C1131 H1131a .964(14) . . ? C1131 H1131b .954(15) . . ? C1131 H1131c .942(13) . . ? C114 C115 1.371(18) . . ? C114 H114 .949(16) . . ? C115 C116 1.36(2) . . ? C115 H115 .965(15) . . ? C116 H116 .970(11) . . ? C211 C212 1.38(2) . . ? C211 C216 1.35(2) . . ? C212 C213 1.39(2) . . ? C212 H212 .955(14) . . ? C213 C2131 1.47(2) . . ? C213 C214 1.36(2) . . ? C2131 H2131a .947(19) . . ? C2131 H2131b .947(17) . . ? C2131 H2131c .932(16) . . ? C214 C215 1.36(2) . . ? C214 H214 .960(15) . . ? C215 C216 1.41(2) . . ? C215 H215 .952(15) . . ? C216 H216 .964(14) . . ? C311 C312 1.396(15) . . ? C311 C316 1.368(18) . . ? C312 C313 1.40(2) . . ? C312 H312 .952(13) . . ? C313 C3131 1.50(2) . . ? C313 C314 1.34(2) . . ? C3131 H3131a .948(17) . . ? C3131 H3131b .955(18) . . ? C3131 H3131c .930(19) . . ? C314 C315 1.360(18) . . ? C314 H314 .958(13) . . ? C315 C316 1.40(2) . . ? C315 H315 .969(15) . . ? C316 H316 .954(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 B 3.357(13) . . ? Ag N11 3.202(10) . . ? Ag C13 3.387(14) . . ? Ag C131 3.773(14) . . ? Ag N21 3.207(9) . . ? Ag C23 3.346(14) . . ? Ag C231 3.717(17) . . ? Ag N31 3.250(8) . . ? Ag C33 3.345(14) . . ? Ag C331 3.668(14) . . ? Ag C111 3.451(9) . . ? Ag C116 3.508(12) . . ? Ag C211 3.574(12) . . ? Ag C212 3.993(14) . . ? Ag C311 3.516(10) . . ? Ag C316 3.607(12) . . ? Ag H131c 3.2192(10) . . ? Ag H231a 3.1141(11) . . ? Ag H331a 3.1540(11) . . ? Ag H116 2.8741(11) . . ? Ag H212 3.6862(12) . . ? Ag H315 3.6013(11) . 3_566 ? Ag H316 3.0396(11) . . ? B N12 2.559(15) . . ? B C13 3.606(18) . . ? B C14 3.70(2) . . ? B C15 2.60(2) . . ? B N22 2.524(17) . . ? B C23 3.61(2) . . ? B C24 3.70(2) . . ? B C25 2.61(2) . . ? B N32 2.511(18) . . ? B C33 3.62(2) . . ? B C34 3.73(2) . . ? B C35 2.65(2) . . ? B N42 2.595(16) . . ? B C43 3.664(18) . . ? B C44 3.71(2) . . ? B C45 2.58(2) . . ? B H15 2.913(15) . . ? B H25 2.921(15) . . ? B H35 2.972(15) . . ? B H45 2.843(16) . . ? N11 C13 2.103(16) . . ? N11 C14 2.160(18) . . ? N11 N21 2.572(14) . . ? N11 N22 3.057(15) . . ? N11 N31 2.531(14) . . ? N11 N32 3.060(14) . . ? N11 N41 2.505(12) . . ? N11 N42 3.439(12) . . ? N11 C45 3.148(18) . . ? N11 H15 2.042(10) . . ? N11 H215 2.769(11) . 2 ? N12 C131 2.458(16) . . ? N12 C14 2.235(18) . . ? N12 C15 2.216(16) . . ? N12 N21 3.147(13) . . ? N12 N22 3.021(14) . . ? N12 N31 3.079(12) . . ? N12 N32 2.979(13) . . ? N12 H131b 2.980(9) . . ? N12 H131c 2.509(8) . . ? N12 H215 2.843(11) . 2 ? C13 C15 2.136(18) . . ? C13 H131a 2.045(12) . . ? C13 H131b 2.048(15) . . ? C13 H131c 2.044(13) . . ? C13 H14 2.095(14) . . ? C131 C14 2.60(2) . . ? C14 H131a 2.766(15) . . ? C14 H15 2.036(16) . . ? C15 N41 2.877(17) . . ? C15 C45 3.22(2) . . ? C15 H14 2.080(14) . . ? N21 C23 2.170(17) . . ? N21 C24 2.212(18) . . ? N21 N31 2.513(15) . . ? N21 N32 3.033(14) . . ? N21 N41 2.457(13) . . ? N21 C45 2.961(18) . . ? N21 H25 2.067(9) . . ? N21 H45 2.835(9) . . ? N22 C231 2.463(19) . . ? N22 C24 2.208(16) . . ? N22 C25 2.190(13) . . ? N22 N31 3.179(14) . . ? N22 N32 3.099(14) . . ? N22 H231a 2.520(9) . . ? C23 C25 2.177(17) . . ? C23 H231a 2.021(11) . . ? C23 H231b 2.023(13) . . ? C23 H231c 2.028(13) . . ? C23 H24 2.111(13) . . ? C231 C24 2.575(18) . . ? C24 H231b 2.792(13) . . ? C24 H25 2.070(14) . . ? C25 N31 3.481(18) . . ? C25 N41 2.92(2) . . ? C25 C45 3.08(2) . . ? C25 H24 2.071(16) . . ? C25 H45 2.877(16) . . ? N31 C33 2.168(17) . . ? N31 C34 2.20(2) . . ? N31 N41 2.599(14) . . ? N31 N42 3.012(13) . . ? N31 H35 2.040(9) . . ? N32 C331 2.452(17) . . ? N32 C34 2.210(16) . . ? N32 C35 2.184(13) . . ? N32 C3131 3.454(19) . 4_454 ? N32 H331a 2.549(9) . . ? N32 H331c 2.869(10) . . ? N32 H3131a 2.964(9) . 4_454 ? C33 C35 2.180(17) . . ? C33 H331a 2.014(11) . . ? C33 H331b 2.024(14) . . ? C33 H331c 2.015(12) . . ? C33 H34 2.121(13) . . ? C331 C34 2.615(17) . . ? C34 H331b 2.751(15) . . ? C34 H35 2.060(15) . . ? C35 N41 3.13(2) . . ? C35 N42 2.954(18) . . ? C35 H34 2.079(15) . . ? N41 C43 2.152(16) . . ? N41 C44 2.208(18) . . ? N41 H15 2.648(10) . . ? N41 H25 2.710(11) . . ? N41 H35 2.945(11) . . ? N41 H45 2.073(12) . . ? N42 C431 2.483(16) . . ? N42 C44 2.24(2) . . ? N42 C45 2.24(2) . . ? N42 H35 2.380(11) . . ? N42 H431b 2.539(10) . . ? N42 H2131a 2.879(12) . 2_455 ? C43 C45 2.20(2) . . ? C43 H431a 2.010(12) . . ? C43 H431b 2.014(15) . . ? C43 H431c 2.020(13) . . ? C43 H44 2.101(16) . . ? C43 H2131c 2.850(14) . 4_454 ? C431 C44 2.58(2) . . ? C431 H44 2.896(15) . . ? C44 H431a 2.871(16) . . ? C44 H431c 2.772(17) . . ? C44 H45 2.087(16) . . ? C45 H15 2.796(16) . . ? C45 H25 2.724(17) . . ? C45 H44 2.097(15) . . ? P C112 2.822(12) . . ? P C116 2.755(14) . . ? P C212 2.742(15) . . ? P C216 2.828(14) . . ? P C312 2.851(13) . . ? P C316 2.745(15) . . ? P H112 2.920(3) . . ? P H116 2.838(3) . . ? P H212 2.800(3) . . ? P H216 2.940(3) . . ? P H312 2.984(3) . . ? P H316 2.833(3) . . ? C111 C113 2.459(14) . . ? C111 C114 2.781(19) . . ? C111 C115 2.39(2) . . ? C111 C211 2.839(17) . . ? C111 C216 3.091(18) . . ? C111 C311 2.883(17) . . ? C111 H112 2.037(9) . . ? C111 H116 2.018(10) . . ? C111 H216 2.613(11) . . ? C112 C1131 2.514(16) . . ? C112 C114 2.37(2) . . ? C112 C115 2.723(19) . . ? C112 C116 2.340(16) . . ? C112 C211 3.355(16) . . ? C112 C216 3.237(17) . . ? C112 C311 3.331(18) . . ? C112 H1131a 2.699(10) . . ? C112 H1131b 2.786(12) . . ? C112 H216 2.611(11) . . ? C113 C115 2.390(18) . . ? C113 C116 2.759(15) . . ? C113 H112 2.056(14) . . ? C113 H1131a 2.033(11) . . ? C113 H1131b 2.031(12) . . ? C113 H1131c 2.034(10) . . ? C113 H114 2.016(14) . . ? C1131 C114 2.528(19) . . ? C1131 H112 2.658(12) . . ? C1131 H114 2.699(13) . . ? C114 C116 2.363(18) . . ? C114 H1131c 2.609(13) . . ? C114 H115 2.036(14) . . ? C115 H114 2.014(15) . . ? C115 H116 2.006(16) . . ? C116 H115 2.024(14) . . ? C211 C213 2.43(2) . . ? C211 C214 2.75(2) . . ? C211 C215 2.44(2) . . ? C211 C311 2.873(16) . . ? C211 C312 3.211(17) . . ? C211 H212 2.026(13) . . ? C211 H216 2.000(14) . . ? C211 H312 2.833(9) . . ? C212 C2131 2.50(2) . . ? C212 C214 2.35(2) . . ? C212 C215 2.77(2) . . ? C212 C216 2.32(2) . . ? C212 C311 3.356(18) . . ? C212 H2131a 2.513(14) . . ? C213 C215 2.41(2) . . ? C213 C216 2.73(2) . . ? C213 H212 2.028(16) . . ? C213 H2131a 1.984(16) . . ? C213 H2131b 1.985(14) . . ? C213 H2131c 1.980(16) . . ? C213 H214 2.009(16) . . ? C2131 C214 2.48(3) . . ? C2131 H35 2.795(17) . 2_445 ? C2131 H212 2.650(17) . . ? C2131 H214 2.63(2) . . ? C214 C216 2.33(2) . . ? C214 H2131b 2.695(16) . . ? C214 H2131c 2.700(17) . . ? C214 H215 2.030(17) . . ? C215 H214 1.988(17) . . ? C215 H216 2.038(17) . . ? C216 H215 2.090(14) . . ? C311 C313 2.437(16) . . ? C311 C314 2.786(17) . . ? C311 C315 2.40(2) . . ? C311 H312 2.049(10) . . ? C311 H316 2.033(11) . . ? C312 C3131 2.520(19) . . ? C312 C314 2.37(2) . . ? C312 C315 2.73(2) . . ? C312 C316 2.364(17) . . ? C312 H112 2.850(14) . . ? C312 H3131a 2.589(12) . . ? C312 H3131b 2.880(11) . . ? C313 C315 2.346(19) . . ? C313 C316 2.753(17) . . ? C313 H312 2.036(15) . . ? C313 H3131a 2.005(13) . . ? C313 H3131b 2.015(12) . . ? C313 H3131c 2.019(13) . . ? C313 H314 2.003(15) . . ? C3131 C314 2.47(2) . . ? C3131 H312 2.654(15) . . ? C3131 H314 2.625(18) . . ? C314 C316 2.394(17) . . ? C314 H3131c 2.554(13) . . ? C314 H315 2.003(14) . . ? C315 H314 2.009(14) . . ? C315 H316 2.030(15) . . ? C316 H315 2.077(14) . . ? H131a H131b 1.5524(2) . . ? H131a H131c 1.5525(4) . . ? H131b H131c 1.5513(2) . . ? H231a H231b 1.5521(2) . . ? H231a H231c 1.5521(3) . . ? H231b H231c 1.5512(3) . . ? H231c H44 2.1800(4) . 3_565 ? H331a H331b 1.5519(3) . . ? H331a H331c 1.5520(3) . . ? H331b H331c 1.5515(2) . . ? H35 H2131a 2.3962(4) . 2_455 ? H431a H431b 1.5521(3) . . ? H431a H431c 1.5522(3) . . ? H431b H431c 1.5514(2) . . ? H431b H2131a 2.2829(4) . 2_455 ? H1131a H1131b 1.5518(2) . . ? H1131a H1131c 1.5517(2) . . ? H1131b H1131c 1.5513(4) . . ? H114 H115 2.3229(4) . . ? H115 H116 2.2942(4) . . ? H212 H2131a 2.3030(5) . . ? H2131a H2131b 1.5496(2) . . ? H2131a H2131c 1.5496(3) . . ? H2131b H2131c 1.5513(3) . . ? H214 H215 2.2969(4) . . ? H215 H216 2.3719(6) . . ? H3131a H3131b 1.5516(3) . . ? H3131a H3131c 1.5515(2) . . ? H3131b H3131c 1.5513(3) . . ? H3131c H314 2.3915(5) . . ? H314 H315 2.2786(3) . . ? H315 H316 2.3810(5) . 3_566 ? H315 H316 2.3578(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 N12 Ag N22 81.2(4) . . . ? N12 Ag N32 80.1(3) . . . ? N12 Ag P 129.2(2) . . . ? N22 Ag N32 82.9(3) . . . ? N22 Ag P 122.9(3) . . . ? N32 Ag P 140.4(2) . . . ? N11 B N21 112.6(10) . . . ? N11 B N31 108.5(10) . . . ? N11 B N41 106.3(10) . . . ? N21 B N31 110.0(11) . . . ? N21 B N41 105.9(10) . . . ? N31 B N41 113.5(10) . . . ? B N11 N12 120.4(9) . . . ? B N11 C15 128.5(9) . . . ? N12 N11 C15 110.7(9) . . . ? Ag N12 N11 119.2(7) . . . ? Ag N12 C13 137.8(8) . . . ? N11 N12 C13 102.9(9) . . . ? N12 C13 C131 119.3(11) . . . ? N12 C13 C14 113.2(12) . . . ? C131 C13 C14 127.4(13) . . . ? C13 C131 H131a 109.2(13) . . . ? C13 C131 H131b 108.3(13) . . . ? C13 C131 H131c 109.4(12) . . . ? H131a C131 H131b 109.1(14) . . . ? H131a C131 H131c 111.3(15) . . . ? H131b C131 H131c 109.5(15) . . . ? C13 C14 C15 104.4(13) . . . ? C13 C14 H14 127.4(16) . . . ? C15 C14 H14 128.1(15) . . . ? N11 C15 C14 108.7(12) . . . ? N11 C15 H15 127.1(13) . . . ? C14 C15 H15 124.1(15) . . . ? B N21 N22 121.9(9) . . . ? B N21 C25 130.3(9) . . . ? N22 N21 C25 107.1(10) . . . ? Ag N22 N21 117.0(7) . . . ? Ag N22 C23 130.2(8) . . . ? N21 N22 C23 108.2(8) . . . ? N22 C23 C231 122.8(11) . . . ? N22 C23 C24 110.0(11) . . . ? C231 C23 C24 127.0(13) . . . ? C23 C231 H231a 108.7(14) . . . ? C23 C231 H231b 110.3(12) . . . ? C23 C231 H231c 110.3(13) . . . ? H231a C231 H231b 108.9(15) . . . ? H231a C231 H231c 108.4(13) . . . ? H231b C231 H231c 110.2(16) . . . ? C23 C24 C25 105.3(12) . . . ? C23 C24 H24 128.0(15) . . . ? C25 C24 H24 126.7(12) . . . ? N21 C25 C24 109.4(10) . . . ? N21 C25 H25 125.1(14) . . . ? C24 C25 H25 125.6(14) . . . ? B N31 N32 118.6(9) . . . ? B N31 C35 133.9(10) . . . ? N32 N31 C35 107.6(10) . . . ? Ag N32 N31 120.4(7) . . . ? Ag N32 C33 131.4(7) . . . ? N31 N32 C33 108.1(8) . . . ? N32 C33 C331 121.6(10) . . . ? N32 C33 C34 109.5(12) . . . ? C331 C33 C34 128.9(13) . . . ? C33 C331 H331a 108.4(12) . . . ? C33 C331 H331b 109.3(11) . . . ? C33 C331 H331c 109.1(11) . . . ? H331a C331 H331b 109.4(12) . . . ? H331a C331 H331c 110.2(12) . . . ? H331b C331 H331c 110.3(14) . . . ? C33 C34 C35 104.9(13) . . . ? C33 C34 H34 127.5(15) . . . ? C35 C34 H34 127.6(13) . . . ? N31 C35 C34 109.9(11) . . . ? N31 C35 H35 124.7(15) . . . ? C34 C35 H35 125.4(13) . . . ? B N41 N42 125.5(11) . . . ? B N41 C45 123.3(11) . . . ? N42 N41 C45 110.4(10) . . . ? N41 N42 C43 105.8(11) . . . ? N42 C43 C431 121.9(14) . . . ? N42 C43 C44 111.1(12) . . . ? C431 C43 C44 127.0(13) . . . ? C43 C431 H431a 108.7(14) . . . ? C43 C431 H431b 109.2(12) . . . ? C43 C431 H431c 108.4(13) . . . ? H431a C431 H431b 111.4(14) . . . ? H431a C431 H431c 109.5(13) . . . ? H431b C431 H431c 109.6(15) . . . ? C43 C44 C45 105.6(14) . . . ? C43 C44 H44 127.3(15) . . . ? C45 C44 H44 127.0(18) . . . ? N41 C45 C44 107.0(14) . . . ? N41 C45 H45 126.5(14) . . . ? C44 C45 H45 126.5(17) . . . ? Ag P C111 111.4(3) . . . ? Ag P C211 117.3(3) . . . ? Ag P C311 114.2(4) . . . ? C111 P C211 103.1(6) . . . ? C111 P C311 105.2(5) . . . ? C211 P C311 104.3(5) . . . ? P C111 C112 123.1(9) . . . ? P C111 C116 120.4(7) . . . ? C112 C111 C116 116.5(10) . . . ? C111 C112 C113 122.5(10) . . . ? C111 C112 H112 118.5(12) . . . ? C113 C112 H112 119.0(10) . . . ? C112 C113 C1131 119.6(12) . . . ? C112 C113 C114 116.9(10) . . . ? C1131 C113 C114 123.5(12) . . . ? C113 C1131 H1131a 109.4(12) . . . ? C113 C1131 H1131b 109.8(11) . . . ? C113 C1131 H1131c 110.9(12) . . . ? H1131a C1131 H1131b 107.9(14) . . . ? H1131a C1131 H1131c 109.0(12) . . . ? H1131b C1131 H1131c 109.8(13) . . . ? C113 C114 C115 121.3(14) . . . ? C113 C114 H114 119.4(12) . . . ? C115 C114 H114 119.3(16) . . . ? C114 C115 C116 119.7(14) . . . ? C114 C115 H115 120.3(16) . . . ? C116 C115 H115 119.9(13) . . . ? C111 C116 C115 123.0(11) . . . ? C111 C116 H116 119.3(12) . . . ? C115 C116 H116 117.7(13) . . . ? P C211 C212 117.6(10) . . . ? P C211 C216 125.6(10) . . . ? C212 C211 C216 116.8(12) . . . ? C211 C212 C213 122.3(13) . . . ? C211 C212 H212 119.5(14) . . . ? C213 C212 H212 118.2(14) . . . ? C212 C213 C2131 121.6(14) . . . ? C212 C213 C214 117.0(14) . . . ? C2131 C213 C214 121.4(15) . . . ? C213 C2131 H2131a 108.0(15) . . . ? C213 C2131 H2131b 108.1(17) . . . ? C213 C2131 H2131c 108.6(14) . . . ? H2131a C2131 H2131b 109.7(15) . . . ? H2131a C2131 H2131c 111(2) . . . ? H2131b C2131 H2131c 111.3(17) . . . ? C213 C214 C215 124.4(15) . . . ? C213 C214 H214 118.6(16) . . . ? C215 C214 H214 116.9(16) . . . ? C214 C215 C216 114.8(14) . . . ? C214 C215 H215 121.8(17) . . . ? C216 C215 H215 123.3(15) . . . ? C211 C216 C215 124.5(13) . . . ? C211 C216 H216 118.5(13) . . . ? C215 C216 H216 117.0(13) . . . ? P C311 C312 124.3(10) . . . ? P C311 C316 118.1(8) . . . ? C312 C311 C316 117.5(11) . . . ? C311 C312 C313 121.1(12) . . . ? C311 C312 H312 120.4(13) . . . ? C313 C312 H312 118.5(12) . . . ? C312 C313 C3131 120.2(13) . . . ? C312 C313 C314 119.6(11) . . . ? C3131 C313 C314 120.2(13) . . . ? C313 C3131 H3131a 107.4(12) . . . ? C313 C3131 H3131b 108.0(15) . . . ? C313 C3131 H3131c 109.9(17) . . . ? H3131a C3131 H3131b 109(2) . . . ? H3131a C3131 H3131c 111.4(18) . . . ? H3131b C3131 H3131c 110.8(14) . . . ? C313 C314 C315 120.6(13) . . . ? C313 C314 H314 120.2(12) . . . ? C315 C314 H314 119.2(15) . . . ? C314 C315 C316 120.6(13) . . . ? C314 C315 H315 117.7(15) . . . ? C316 C315 H315 121.7(13) . . . ? C311 C316 C315 120.6(11) . . . ? C311 C316 H316 121.2(13) . . . ? C315 C316 H316 118.2(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 15 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min -22 _reflns_limit_l_max 21 _reflns_number_total 6490 #ActaC _reflns_number_observed 2483 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 12.139 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cppt _audit_creation_date 98-03-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(3-methylpyrazolyl)borate:tri(p-tolyl)phosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum 'C37 H41 Ag B N8 P' #ActaC _chemical_formula_weight 747.46 #ActaC _chemical_melting_point 117-118 #ActaC _computing_data_collection 'Enraf-Nonius CAD4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius CAD4 software' #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 15.174(3) #ActaC _cell_length_b 12.079(3) #ActaC _cell_length_c 11.813(4) #ActaC _cell_angle_alpha 65.23(2) #ActaC _cell_angle_beta 87.82(2) #ActaC _cell_angle_gamma 72.41(2) #ActaC _cell_volume 1864.2(10) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 13.8 #ActaC _cell_measurement_theta_max 16.1 #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 tablet #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.59 #ActaC _exptl_crystal_size_mid 0.44 #ActaC _exptl_crystal_size_min 0.10 #ActaC _exptl_crystal_density_diffrn 1.332 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 772 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.63 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.79 #ActaC _exptl_absorpt_correction_T_max 0.94 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 7 5 6 -7 -5 -6 3 6 -4 -3 -6 4 2 -5 3 -2 5 -3 -5 5 5 5 -5 -5 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 19.14 _diffrn_reflns_number 6946 #ActaC _diffrn_reflns_av_R_equivalents .036 #ActaC _diffrn_reflns_av_sigmaI/netI .037 #ActaC _diffrn_reflns_limit_h_min -18 #ActaC _diffrn_reflns_limit_h_max 18 #ActaC _diffrn_reflns_limit_k_min -14 #ActaC _diffrn_reflns_limit_k_max 13 #ActaC _diffrn_reflns_limit_l_min -14 #ActaC _diffrn_reflns_limit_l_max 1 #ActaC _diffrn_reflns_theta_min 1.42 #ActaC _diffrn_reflns_theta_max 24.97 #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 82 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 B ? 0 2 0 .001 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 16 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 2 .09 .095 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 .04541(2) .16117(3) .11437(3) .0604(4) Uani ? ? B -.1802(4) .2371(5) .1863(4) .054(6) Uani ? ? N1a -.1651(2) .3400(3) .0606(3) .052(4) Uani ? ? N2a -.0785(2) .3332(3) .0202(3) .056(4) Uani ? ? C3a -.0894(3) .4396(4) -.0850(4) .058(5) Uani ? ? C31a -.0093(4) .4656(5) -.1557(5) .091(7) Uani ? ? C4a -.1809(4) .5137(4) -.1114(4) .070(6) Uani ? ? C5a -.2266(3) .4498(4) -.0182(4) .065(5) Uani ? ? N1b -.1461(3) .1023(3) .1880(3) .054(4) Uani ? ? N2b -.0563(3) .0461(3) .1755(3) .056(4) Uani ? ? C3b -.0499(3) -.0702(4) .1860(4) .060(5) Uani ? ? C31b .0404(4) -.1589(5) .1778(5) .082(7) Uani ? ? C4b -.1354(4) -.0899(5) .2070(5) .078(6) Uani ? ? C5b -.1934(3) .0199(5) .2077(4) .071(6) Uani ? ? N1c -.1283(2) .2358(4) .2942(3) .056(4) Uani ? ? N2c -.1381(3) .3487(4) .3004(3) .065(5) Uani ? ? C3c -.1025(3) .3182(5) .4134(5) .070(6) Uani ? ? C31c -.1022(4) .4193(6) .4538(5) .101(8) Uani ? ? C4c -.0707(4) .1864(6) .4819(5) .089(7) Uani ? ? C5c -.0893(4) .1369(4) .4040(4) .075(6) Uani ? ? N1d -.2835(2) .2684(3) .2026(3) .061(4) Uani ? ? N2d -.3475(3) .2849(4) .1128(3) .076(5) Uani ? ? C3d -.4271(4) .2950(5) .1628(5) .083(7) Uani ? ? C31d -.5144(4) .3184(7) .0886(6) .126(9) Uani ? ? C4d -.4147(4) .2824(6) .2838(6) .104(9) Uani ? ? C5d -.3243(4) .2667(5) .3042(5) .079(7) Uani ? ? P .20881(8) .08353(11) .15339(11) .0592(13) Uani ? ? C11 .2477(4) .1150(4) .2762(4) .064(5) Uani ? ? C12 .1864(4) .1466(5) .3547(5) .079(7) Uani ? ? C13 .2171(5) .1642(6) .4531(5) .105(9) Uani ? ? C14 .3081(6) .1517(6) .4747(6) .110(10) Uani ? ? C141 .3420(7) .1688(8) .5842(6) .171(14) Uani ? ? C15 .3688(5) .1225(6) .3956(6) .110(9) Uani ? ? C16 .3393(4) .1036(5) .2972(5) .087(7) Uani ? ? C21 .2744(3) .1511(4) .0246(4) .058(5) Uani ? ? C22 .2438(3) .2822(5) -.0459(5) .069(6) Uani ? ? C23 .2934(4) .3428(5) -.1395(5) .078(6) Uani ? ? C24 .3738(4) .2743(5) -.1674(4) .074(6) Uani ? ? C241 .4295(4) .3416(6) -.2667(5) .108(8) Uani ? ? C25 .4017(4) .1436(6) -.1011(5) .088(7) Uani ? ? C26 .3536(4) .0825(5) -.0061(5) .081(6) Uani ? ? C31 .2590(3) -.0896(4) .2112(4) .057(5) Uani ? ? C32 .2640(4) -.1470(5) .1312(4) .076(6) Uani ? ? C33 .2961(4) -.2779(5) .1738(5) .081(7) Uani ? ? C34 .3229(4) -.3567(5) .2981(5) .078(6) Uani ? ? C341 .3561(5) -.5005(5) .3447(6) .122(9) Uani ? ? C35 .3167(4) -.2983(5) .3768(4) .088(7) Uani ? ? C36 .2869(4) -.1676(5) .3359(4) .074(6) Uani ? ? H31a1 -.02998 .50355 -.24388 .12720 Uiso ? ? H31a2 .01083 .52235 -.13714 .12720 Uiso ? ? H31a3 .03874 .38709 -.13560 .12720 Uiso ? ? H4a -.20721 .59395 -.18110 .07940 Uiso ? ? H5a -.29131 .47873 -.01076 .07360 Uiso ? ? H31b1 .08944 -.12451 .17967 .12660 Uiso ? ? H31b2 .05221 -.24015 .24405 .12660 Uiso ? ? H31b3 .03794 -.16408 .09930 .12660 Uiso ? ? H4b -.15005 -.16399 .21889 .09910 Uiso ? ? H5b -.25656 .03490 .21977 .08720 Uiso ? ? H31c1 -.10828 .49865 .38119 .16680 Uiso ? ? H31c2 -.15268 .43182 .50058 .16680 Uiso ? ? H31c3 -.04540 .39385 .50144 .16680 Uiso ? ? H4c -.04230 .13982 .56548 .10520 Uiso ? ? H5c -.07688 .04891 .42444 .08620 Uiso ? ? H31d1 -.52654 .40208 .01750 .18000 Uiso ? ? H31d2 -.50510 .25577 .05840 .18000 Uiso ? ? H31d3 -.56401 .32039 .13748 .18000 Uiso ? ? H4d -.46021 .28247 .34106 .13130 Uiso ? ? H5d -.29518 .25638 .37859 .10030 Uiso ? ? H12 .12302 .15573 .34212 .09990 Uiso ? ? H13 .17511 .18452 .50654 .14390 Uiso ? ? H141a .29423 .23587 .59558 .29000 Uiso ? ? H141b .35215 .09157 .65772 .29000 Uiso ? ? H141c .39608 .19183 .56691 .29000 Uiso ? ? H15 .43180 .11512 .40820 .14300 Uiso ? ? H16 .38248 .08309 .24373 .11010 Uiso ? ? H22 .18766 .33169 -.02988 .08190 Uiso ? ? H23 .27100 .43339 -.18591 .09300 Uiso ? ? H241a .47096 .28086 -.29194 .17360 Uiso ? ? H241b .38887 .40802 -.33639 .17360 Uiso ? ? H241c .46461 .37549 -.23270 .17360 Uiso ? ? H25 .45606 .09326 -.12061 .09900 Uiso ? ? H26 .37561 -.00821 .03852 .08670 Uiso ? ? H32 .24536 -.09507 .04490 .09150 Uiso ? ? H33 .29953 -.31461 .11651 .10270 Uiso ? ? H341a .30809 -.53312 .38670 .17730 Uiso ? ? H341b .37029 -.52240 .27765 .17730 Uiso ? ? H341c .40974 -.53576 .40361 .17730 Uiso ? ? H35 .33277 -.35106 .46397 .10080 Uiso ? ? H36 .28538 -.13213 .39353 .09150 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 .0573(2) .0614(2) .0555(2) -.01555(17) .00322(16) -.02033(18) B .058(3) .055(3) .044(3) -.018(3) .002(2) -.018(3) N1a .055(2) .049(2) .041(2) -.0120(18) -.0017(17) -.0129(17) N2a .056(2) .054(2) .049(2) -.0161(18) .0093(18) -.016(2) C3a .067(3) .052(3) .051(3) -.022(2) .006(2) -.017(2) C31a .087(4) .083(4) .079(4) -.034(3) .018(3) -.007(3) C4a .080(4) .050(3) .060(3) -.024(3) -.004(3) -.003(2) C5a .056(3) .054(3) .067(3) -.008(2) -.007(3) -.015(3) N1b .059(2) .059(2) .043(2) -.025(2) .0071(17) -.0159(18) N2b .068(3) .053(2) .049(2) -.019(2) .0050(18) -.0225(19) C3b .081(4) .055(3) .041(3) -.021(3) .000(2) -.017(2) C31b .114(4) .063(3) .074(4) -.024(3) .012(3) -.037(3) C4b .108(5) .060(3) .065(3) -.040(3) -.005(3) -.015(3) C5b .076(3) .071(4) .063(3) -.037(3) .006(3) -.016(3) N1c .056(2) .062(2) .042(2) -.013(2) -.0017(17) -.018(2) N2c .080(3) .064(3) .051(2) -.025(2) -.000(2) -.022(2) C3c .073(3) .085(4) .060(3) -.025(3) .005(3) -.039(3) C31c .136(5) .113(5) .079(4) -.054(4) .013(4) -.053(4) C4c .110(4) .086(4) .054(3) -.000(3) -.015(3) -.033(3) C5c .092(4) .058(3) .051(3) .001(3) -.011(3) -.016(3) N1d .050(2) .078(3) .047(2) -.017(2) .0036(19) -.021(2) N2d .061(3) .102(3) .054(2) -.029(2) .000(2) -.020(2) C3d .057(3) .093(4) .080(4) -.029(3) .008(3) -.016(3) C31d .063(4) .162(6) .125(5) -.041(4) -.011(4) -.031(5) C4d .070(4) .151(6) .093(5) -.037(4) .037(3) -.055(4) C5d .070(4) .104(4) .062(3) -.026(3) .018(3) -.037(3) P .0590(8) .0557(8) .0543(7) -.0148(6) .0023(6) -.0174(6) C11 .078(4) .050(3) .056(3) -.024(3) .005(3) -.014(2) C12 .101(4) .074(4) .065(3) -.039(3) .013(3) -.026(3) C13 .167(7) .104(5) .069(4) -.068(5) .028(4) -.043(4) C14 .182(8) .111(5) .061(4) -.100(6) .005(5) -.023(4) C141 .296(11) .203(8) .083(5) -.182(8) .012(6) -.053(5) C15 .136(6) .130(6) .074(4) -.085(5) -.006(4) -.022(4) C16 .089(4) .098(4) .075(4) -.040(3) .004(3) -.030(3) C21 .056(3) .055(3) .051(3) -.014(2) -.002(2) -.014(2) C22 .066(3) .058(3) .072(3) -.016(3) .006(3) -.021(3) C23 .093(4) .063(3) .065(3) -.034(3) .000(3) -.007(3) C24 .076(4) .085(4) .055(3) -.033(3) .004(3) -.021(3) C241 .133(5) .122(5) .076(4) -.074(4) .031(4) -.027(4) C25 .072(4) .090(4) .075(4) -.013(3) .017(3) -.020(3) C26 .071(4) .062(3) .074(4) -.007(3) .007(3) -.007(3) C31 .058(3) .056(3) .052(3) -.017(2) .009(2) -.020(2) C32 .100(4) .066(3) .054(3) -.016(3) .000(3) -.023(3) C33 .105(4) .070(4) .067(4) -.019(3) .018(3) -.037(3) C34 .099(4) .058(3) .067(4) -.016(3) .014(3) -.024(3) C341 .172(7) .066(4) .105(5) -.007(4) .004(4) -.036(4) C35 .136(5) .058(3) .050(3) -.016(3) .008(3) -.014(3) C36 .104(4) .063(3) .048(3) -.016(3) .012(3) -.024(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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 2488(451) #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 4452 #ActaC _refine_ls_number_parameters 434 #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 .041 #ActaC _refine_ls_wR_factor_all .045 #ActaC _refine_ls_wR_factor_obs .041 #ActaC _refine_ls_goodness_of_fit_all 1.449 #ActaC _refine_ls_goodness_of_fit_obs 1.624 #ActaC _refine_ls_shift/esd_max .06 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.446 #ActaC _refine_diff_density_max .541 #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 N2a 2.225(3) . . ? Ag N2b 2.281(4) . . ? Ag P 2.3578(13) . . ? B N1a 1.550(5) . . ? B N1b 1.543(7) . . ? B N1c 1.516(7) . . ? B N1d 1.522(6) . . ? N1a N2a 1.371(5) . . ? N1a C5a 1.334(4) . . ? N2a C3a 1.332(5) . . ? C3a C31a 1.486(7) . . ? C3a C4a 1.370(6) . . ? C31a H31a1 .965(5) . . ? C31a H31a2 .932(7) . . ? C31a H31a3 .945(5) . . ? C4a C5a 1.356(7) . . ? C4a H4a .948(4) . . ? C5a H5a .952(4) . . ? N1b N2b 1.360(5) . . ? N1b C5b 1.336(8) . . ? N2b C3b 1.331(7) . . ? C3b C31b 1.491(7) . . ? C3b C4b 1.383(9) . . ? C31b H31b1 .960(7) . . ? C31b H31b2 .932(4) . . ? C31b H31b3 .958(6) . . ? C4b C5b 1.356(8) . . ? C4b H4b .940(7) . . ? C5b H5b .937(5) . . ? N1c N2c 1.360(7) . . ? N1c C5c 1.339(5) . . ? N2c C3c 1.316(7) . . ? C3c C31c 1.486(11) . . ? C3c C4c 1.381(7) . . ? C31c H31c1 .963(5) . . ? C31c H31c2 .939(6) . . ? C31c H31c3 .942(6) . . ? C4c C5c 1.366(10) . . ? C4c H4c .948(5) . . ? C5c H5c .944(5) . . ? N1d N2d 1.375(6) . . ? N1d C5d 1.324(7) . . ? N2d C3d 1.319(7) . . ? C3d C31d 1.503(9) . . ? C3d C4d 1.387(10) . . ? C31d H31d1 .974(6) . . ? C31d H31d2 .936(9) . . ? C31d H31d3 .932(6) . . ? C4d C5d 1.344(9) . . ? C4d H4d .949(7) . . ? C5d H5d .942(6) . . ? P C11 1.805(6) . . ? P C21 1.819(5) . . ? P C31 1.816(5) . . ? C11 C12 1.375(8) . . ? C11 C16 1.376(8) . . ? C12 C13 1.387(11) . . ? C12 H12 .944(6) . . ? C13 C14 1.365(13) . . ? C13 H13 .933(7) . . ? C14 C141 1.522(13) . . ? C14 C15 1.364(11) . . ? C141 H141a .963(9) . . ? C141 H141b .945(7) . . ? C141 H141c .933(11) . . ? C15 C16 1.388(11) . . ? C15 H15 .945(8) . . ? C16 H16 .945(6) . . ? C21 C22 1.378(6) . . ? C21 C26 1.370(7) . . ? C22 C23 1.384(7) . . ? C22 H22 .945(5) . . ? C23 C24 1.367(8) . . ? C23 H23 .949(5) . . ? C24 C241 1.515(8) . . ? C24 C25 1.368(8) . . ? C241 H241a .956(7) . . ? C241 H241b .943(5) . . ? C241 H241c .947(8) . . ? C25 C26 1.380(8) . . ? C25 H25 .950(6) . . ? C26 H26 .948(5) . . ? C31 C32 1.376(9) . . ? C31 C36 1.371(6) . . ? C32 C33 1.369(8) . . ? C32 H32 .945(4) . . ? C33 C34 1.366(7) . . ? C33 H33 .945(7) . . ? C34 C341 1.505(8) . . ? C34 C35 1.369(10) . . ? C341 H341a .956(7) . . ? C341 H341b .934(8) . . ? C341 H341c .956(7) . . ? C35 C36 1.370(8) . . ? C35 H35 .949(4) . . ? C36 H36 .941(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 B 3.438(5) . . ? Ag N1a 3.179(3) . . ? Ag C3a 3.258(4) . . ? Ag C31a 3.594(5) . . ? Ag N1b 3.201(4) . . ? Ag C3b 3.315(6) . . ? Ag C31b 3.641(6) . . ? Ag C31b 3.749(6) . 2 ? Ag N1c 3.466(4) . . ? Ag C5c 3.867(5) . . ? Ag C11 3.451(6) . . ? Ag C12 3.533(7) . . ? Ag C21 3.576(5) . . ? Ag C22 3.833(5) . . ? Ag C31 3.526(4) . . ? Ag H31a3 3.0464(7) . . ? Ag H31b1 3.0601(9) . . ? Ag H31b3 2.8484(9) . 2 ? Ag H12 2.9454(10) . . ? Ag H22 3.3574(6) . . ? B N2a 2.554(6) . . ? B C5a 2.601(6) . . ? B N2b 2.545(6) . . ? B C5b 2.597(9) . . ? B N2c 2.481(9) . . ? B C5c 2.576(7) . . ? B N2d 2.528(7) . . ? B C5d 2.561(8) . . ? B H5b 2.886(6) . . ? B H5c 2.892(4) . . ? B H5d 2.856(5) . . ? N1a C3a 2.163(6) . . ? N1a C4a 2.179(5) . . ? N1a N1b 2.550(5) . . ? N1a N2b 3.124(5) . . ? N1a N1c 2.508(5) . . ? N1a N2c 2.927(6) . . ? N1a N1d 2.507(5) . . ? N1a N2d 3.021(6) . . ? N1a H5a 2.046(3) . . ? N2a C31a 2.459(6) . . ? N2a C4a 2.210(5) . . ? N2a C5a 2.206(5) . . ? N2a N1b 3.115(5) . . ? N2a N2b 3.084(5) . . ? N2a N1c 3.097(5) . . ? N2a H31a3 2.534(4) . . ? N2a H31b3 2.852(4) . 2 ? C3a C5a 2.185(7) . . ? C3a H31a1 2.002(5) . . ? C3a H31a2 2.005(5) . . ? C3a H31a3 2.006(5) . . ? C3a H4a 2.080(4) . . ? C31a C4a 2.576(8) . . ? C31a H4a 2.895(5) . . ? C4a H31a1 2.726(5) . . ? C4a H5a 2.062(5) . . ? C5a N1d 2.922(6) . . ? C5a N2d 3.023(7) . . ? C5a H4a 2.069(4) . . ? C5a H33 2.832(6) . 2 ? N1b C3b 2.162(6) . . ? N1b C4b 2.192(8) . . ? N1b N1c 2.495(7) . . ? N1b C5c 2.951(8) . . ? N1b N1d 2.476(5) . . ? N1b N2d 3.079(5) . . ? N1b H5b 2.033(4) . . ? N1b H5c 2.761(4) . . ? N2b C31b 2.457(7) . . ? N2b C4b 2.219(8) . . ? N2b C5b 2.193(7) . . ? N2b N1c 3.077(6) . . ? N2b C5c 3.283(7) . . ? N2b H31b1 2.512(3) . . ? C3b C5b 2.179(7) . . ? C3b H31b1 2.025(5) . . ? C3b H31b2 2.016(4) . . ? C3b H31b3 2.017(5) . . ? C3b H4b 2.090(6) . . ? C31b C4b 2.599(8) . . ? C4b H31b2 2.809(6) . . ? C4b H5b 2.042(6) . . ? C5b N1d 2.873(7) . . ? C5b N2d 3.105(6) . . ? C5b H4b 2.064(6) . . ? C5b H32 2.797(5) . 2 ? N1c C3c 2.141(9) . . ? N1c C4c 2.182(7) . . ? N1c N1d 2.479(5) . . ? N1c C5d 2.887(7) . . ? N1c H5c 2.046(3) . . ? N1c H5d 2.665(3) . . ? N2c C31c 2.441(9) . . ? N2c C4c 2.218(5) . . ? N2c C5c 2.212(6) . . ? N2c N1d 3.093(7) . . ? N2c C5d 3.256(8) . . ? N2c H31c1 2.524(5) . . ? N2c H5d 2.890(4) . . ? N2c H23 2.615(3) . 2_565 ? C3c C5c 2.188(9) . . ? C3c H31c1 2.023(7) . . ? C3c H31c2 2.004(7) . . ? C3c H31c3 2.003(7) . . ? C3c H4c 2.097(4) . . ? C31c C4c 2.582(10) . . ? C4c H31c3 2.748(8) . . ? C4c H5c 2.066(8) . . ? C4c H5c 2.833(5) . 2_556 ? C5c N1d 3.377(6) . . ? C5c H4c 2.080(6) . . ? N1d C3d 2.145(7) . . ? N1d C4d 2.168(7) . . ? N1d H5a 2.701(3) . . ? N1d H5b 2.644(4) . . ? N1d H5d 2.027(4) . . ? N2d C31d 2.449(7) . . ? N2d C4d 2.220(8) . . ? N2d C5d 2.209(7) . . ? N2d H5a 2.566(5) . . ? N2d H5b 2.653(4) . . ? N2d H31d1 2.688(4) . . ? N2d H31d2 2.659(5) . . ? N2d H33 2.682(4) . 2 ? C3d C5d 2.177(9) . . ? C3d H31d1 2.013(5) . . ? C3d H31d2 2.021(7) . . ? C3d H31d3 2.021(6) . . ? C3d H4d 2.100(7) . . ? C31d C4d 2.612(11) . . ? C4d H31d3 2.709(7) . . ? C4d H5d 2.039(7) . . ? C5d H4d 2.060(6) . . ? P C12 2.766(7) . . ? P C16 2.785(7) . . ? P C22 2.743(5) . . ? P C26 2.840(6) . . ? P C32 2.777(6) . . ? P C36 2.792(4) . . ? P H12 2.8545(16) . . ? P H16 2.8782(15) . . ? P H22 2.7943(12) . . ? P H26 2.9629(13) . . ? P H32 2.8537(17) . . ? P H36 2.9004(12) . . ? C11 C13 2.395(9) . . ? C11 C14 2.797(10) . . ? C11 C15 2.403(10) . . ? C11 C21 2.849(7) . . ? C11 C31 2.837(8) . . ? C11 C36 3.048(8) . . ? C11 H12 2.019(5) . . ? C11 H16 2.016(5) . . ? C11 H36 2.592(4) . . ? C12 C14 2.402(12) . . ? C12 C15 2.734(10) . . ? C12 C16 2.358(8) . . ? C12 H13 2.019(7) . . ? C13 C141 2.520(13) . . ? C13 C15 2.341(11) . . ? C13 C16 2.722(10) . . ? C13 H12 2.028(9) . . ? C13 H141a 2.633(9) . . ? C13 H141b 2.885(7) . . ? C14 C16 2.395(10) . . ? C14 H13 1.989(9) . . ? C14 H141a 2.044(8) . . ? C14 H141b 2.036(7) . . ? C14 H141c 2.036(10) . . ? C14 H15 2.003(9) . . ? C141 C15 2.507(12) . . ? C141 H13 2.651(10) . . ? C141 H15 2.643(9) . . ? C15 H141c 2.582(9) . . ? C15 H16 2.028(9) . . ? C16 C21 3.166(8) . . ? C16 H15 2.030(7) . . ? C21 C23 2.409(6) . . ? C21 C24 2.810(7) . . ? C21 C25 2.394(7) . . ? C21 C31 2.893(6) . . ? C21 C32 3.332(8) . . ? C21 H16 2.792(5) . . ? C21 H22 2.015(4) . . ? C21 H26 2.014(4) . . ? C22 C24 2.397(7) . . ? C22 C25 2.709(7) . . ? C22 C26 2.344(7) . . ? C22 H23 2.028(5) . . ? C23 C241 2.507(9) . . ? C23 C25 2.334(8) . . ? C23 C26 2.725(7) . . ? C23 H22 2.024(6) . . ? C23 H241b 2.650(5) . . ? C23 H241c 2.856(6) . . ? C24 C26 2.403(7) . . ? C24 H23 2.009(5) . . ? C24 H241a 2.038(5) . . ? C24 H241b 2.033(5) . . ? C24 H241c 2.034(6) . . ? C24 H25 2.009(6) . . ? C241 C25 2.521(8) . . ? C241 H23 2.651(6) . . ? C241 H25 2.669(6) . . ? C25 H241a 2.584(5) . . ? C25 H26 2.023(6) . . ? C26 C31 3.166(7) . . ? C26 C32 3.241(8) . . ? C26 H25 2.020(5) . . ? C31 C33 2.395(9) . . ? C31 C34 2.795(7) . . ? C31 C35 2.370(6) . . ? C31 H31b1 2.792(5) . . ? C31 H26 2.713(4) . . ? C31 H32 2.014(5) . . ? C31 H36 2.019(5) . . ? C32 C34 2.383(6) . . ? C32 C35 2.692(6) . . ? C32 C36 2.353(8) . . ? C32 H31b1 2.646(5) . . ? C32 H26 2.629(6) . . ? C32 H33 2.011(6) . . ? C33 C341 2.499(7) . . ? C33 C35 2.329(8) . . ? C33 C36 2.732(10) . . ? C33 H32 2.008(5) . . ? C33 H341b 2.560(5) . . ? C34 C36 2.407(9) . . ? C34 H33 2.005(6) . . ? C34 H341a 2.023(6) . . ? C34 H341b 2.026(6) . . ? C34 H341c 2.028(4) . . ? C34 H35 2.002(6) . . ? C341 C35 2.519(10) . . ? C341 H33 2.643(5) . . ? C341 H35 2.660(8) . . ? C35 H341a 2.832(7) . . ? C35 H341c 2.673(6) . . ? C35 H36 2.011(6) . . ? C36 H35 2.005(4) . . ? H31a1 H31a2 1.5523(4) . . ? H31a1 H31a3 1.5523(3) . . ? H31a2 H31a3 1.5512(4) . . ? H31a3 H22 2.3904(4) . . ? H31b1 H31b2 1.5501(3) . . ? H31b1 H31b3 1.5501(3) . . ? H31b2 H31b3 1.5513(5) . . ? H31c1 H31c2 1.5483(3) . . ? H31c1 H31c3 1.5482(3) . . ? H31c2 H31c3 1.5512(3) . . ? H31d1 H31d2 1.5529(4) . . ? H31d1 H31d3 1.5529(3) . . ? H31d2 H31d3 1.5514(3) . . ? H12 H13 2.3167(6) . . ? H141a H141b 1.5493(4) . . ? H141a H141c 1.5494(3) . . ? H141b H141c 1.5514(2) . . ? H141c H15 2.3963(6) . . ? H15 H16 2.3239(6) . . ? H22 H23 2.3174(4) . . ? H241a H241b 1.5505(3) . . ? H241a H241c 1.5505(3) . . ? H241a H25 2.3904(5) . . ? H241b H241c 1.5512(3) . . ? H25 H26 2.3077(4) . . ? H32 H33 2.2977(6) . . ? H33 H341b 2.3662(5) . . ? H341a H341b 1.5520(4) . . ? H341a H341c 1.5519(3) . . ? H341b H341c 1.5513(5) . . ? H35 H36 2.2923(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 N2a Ag N2b 86.38(13) . . . ? N2a Ag P 145.67(11) . . . ? N2b Ag P 127.92(8) . . . ? N1a B N1b 111.1(4) . . . ? N1a B N1c 109.8(4) . . . ? N1a B N1d 109.4(3) . . . ? N1b B N1c 109.3(3) . . . ? N1b B N1d 107.8(4) . . . ? N1c B N1d 109.4(4) . . . ? B N1a N2a 121.8(3) . . . ? B N1a C5a 128.7(4) . . . ? N2a N1a C5a 109.3(3) . . . ? Ag N2a N1a 122.5(2) . . . ? Ag N2a C3a 131.0(3) . . . ? N1a N2a C3a 106.3(3) . . . ? N2a C3a C31a 121.4(4) . . . ? N2a C3a C4a 109.7(4) . . . ? C31a C3a C4a 128.8(4) . . . ? C3a C31a H31a1 107.6(5) . . . ? C3a C31a H31a2 110.0(6) . . . ? C3a C31a H31a3 109.1(5) . . . ? H31a1 C31a H31a2 109.8(5) . . . ? H31a1 C31a H31a3 108.7(6) . . . ? H31a2 C31a H31a3 111.5(6) . . . ? C3a C4a C5a 106.5(3) . . . ? C3a C4a H4a 126.7(5) . . . ? C5a C4a H4a 126.8(5) . . . ? N1a C5a C4a 108.2(4) . . . ? N1a C5a H5a 126.2(4) . . . ? C4a C5a H5a 125.6(4) . . . ? B N1b N2b 122.4(4) . . . ? B N1b C5b 128.7(4) . . . ? N2b N1b C5b 108.9(4) . . . ? Ag N2b N1b 120.9(3) . . . ? Ag N2b C3b 131.3(3) . . . ? N1b N2b C3b 106.9(4) . . . ? N2b C3b C31b 120.9(5) . . . ? N2b C3b C4b 109.7(4) . . . ? C31b C3b C4b 129.4(5) . . . ? C3b C31b H31b1 109.4(5) . . . ? C3b C31b H31b2 110.4(5) . . . ? C3b C31b H31b3 108.9(4) . . . ? H31b1 C31b H31b2 110.0(5) . . . ? H31b1 C31b H31b3 107.8(5) . . . ? H31b2 C31b H31b3 110.3(6) . . . ? C3b C4b C5b 105.5(6) . . . ? C3b C4b H4b 127.3(6) . . . ? C5b C4b H4b 127.2(6) . . . ? N1b C5b C4b 109.1(5) . . . ? N1b C5b H5b 126.0(6) . . . ? C4b C5b H5b 124.9(7) . . . ? B N1c N2c 119.1(3) . . . ? B N1c C5c 128.9(5) . . . ? N2c N1c C5c 110.1(4) . . . ? N1c N2c C3c 106.2(4) . . . ? N2c C3c C31c 121.0(4) . . . ? N2c C3c C4c 110.6(6) . . . ? C31c C3c C4c 128.4(5) . . . ? C3c C31c H31c1 109.6(6) . . . ? C3c C31c H31c2 109.3(7) . . . ? C3c C31c H31c3 109.1(5) . . . ? H31c1 C31c H31c2 109.0(6) . . . ? H31c1 C31c H31c3 108.8(7) . . . ? H31c2 C31c H31c3 111.1(6) . . . ? C3c C4c C5c 105.5(5) . . . ? C3c C4c H4c 127.4(7) . . . ? C5c C4c H4c 127.1(6) . . . ? N1c C5c C4c 107.5(5) . . . ? N1c C5c H5c 126.5(6) . . . ? C4c C5c H5c 125.9(4) . . . ? B N1d N2d 121.4(4) . . . ? B N1d C5d 128.1(4) . . . ? N2d N1d C5d 109.8(4) . . . ? N1d N2d C3d 105.5(4) . . . ? N2d C3d C31d 120.4(6) . . . ? N2d C3d C4d 110.3(5) . . . ? C31d C3d C4d 129.4(5) . . . ? C3d C31d H31d1 106.8(7) . . . ? C3d C31d H31d2 109.8(5) . . . ? C3d C31d H31d3 110.0(7) . . . ? H31d1 C31d H31d2 108.7(7) . . . ? H31d1 C31d H31d3 109.1(6) . . . ? H31d2 C31d H31d3 112.3(8) . . . ? C3d C4d C5d 105.7(5) . . . ? C3d C4d H4d 127.1(7) . . . ? C5d C4d H4d 127.1(7) . . . ? N1d C5d C4d 108.6(6) . . . ? N1d C5d H5d 126.1(6) . . . ? C4d C5d H5d 125.3(6) . . . ? Ag P C11 111.28(17) . . . ? Ag P C21 117.21(13) . . . ? Ag P C31 114.65(17) . . . ? C11 P C21 103.7(3) . . . ? C11 P C31 103.1(2) . . . ? C21 P C31 105.5(2) . . . ? P C11 C12 120.3(5) . . . ? P C11 C16 121.6(4) . . . ? C12 C11 C16 118.1(6) . . . ? C11 C12 C13 120.3(6) . . . ? C11 C12 H12 120.0(7) . . . ? C13 C12 H12 119.7(6) . . . ? C12 C13 C14 121.6(7) . . . ? C12 C13 H13 119.7(8) . . . ? C14 C13 H13 118.7(8) . . . ? C13 C14 C141 121.4(7) . . . ? C13 C14 C15 118.1(8) . . . ? C141 C14 C15 120.5(8) . . . ? C14 C141 H141a 108.6(7) . . . ? C14 C141 H141b 109.0(9) . . . ? C14 C141 H141c 109.7(7) . . . ? H141a C141 H141b 108.6(8) . . . ? H141a C141 H141c 109.5(11) . . . ? H141b C141 H141c 111.4(8) . . . ? C14 C15 C16 121.0(7) . . . ? C14 C15 H15 119.2(9) . . . ? C16 C15 H15 119.8(7) . . . ? C11 C16 C15 120.9(6) . . . ? C11 C16 H16 119.5(7) . . . ? C15 C16 H16 119.6(6) . . . ? P C21 C22 117.6(4) . . . ? P C21 C26 125.3(3) . . . ? C22 C21 C26 117.1(4) . . . ? C21 C22 C23 121.4(4) . . . ? C21 C22 H22 119.1(5) . . . ? C23 C22 H22 119.5(4) . . . ? C22 C23 C24 121.2(4) . . . ? C22 C23 H23 119.6(5) . . . ? C24 C23 H23 119.2(5) . . . ? C23 C24 C241 120.9(5) . . . ? C23 C24 C25 117.2(5) . . . ? C241 C24 C25 121.9(5) . . . ? C24 C241 H241a 109.1(6) . . . ? C24 C241 H241b 109.4(6) . . . ? C24 C241 H241c 109.3(6) . . . ? H241a C241 H241b 109.5(7) . . . ? H241a C241 H241c 109.2(6) . . . ? H241b C241 H241c 110.4(7) . . . ? C24 C25 C26 122.0(5) . . . ? C24 C25 H25 119.0(5) . . . ? C26 C25 H25 119.0(5) . . . ? C21 C26 C25 121.0(4) . . . ? C21 C26 H26 119.5(5) . . . ? C25 C26 H26 119.5(5) . . . ? P C31 C32 120.3(3) . . . ? P C31 C36 121.7(5) . . . ? C32 C31 C36 117.9(4) . . . ? C31 C32 C33 121.5(4) . . . ? C31 C32 H32 119.3(5) . . . ? C33 C32 H32 119.3(6) . . . ? C32 C33 C34 121.2(6) . . . ? C32 C33 H33 119.6(5) . . . ? C34 C33 H33 119.2(5) . . . ? C33 C34 C341 120.9(6) . . . ? C33 C34 C35 116.8(5) . . . ? C341 C34 C35 122.3(5) . . . ? C34 C341 H341a 108.5(6) . . . ? C34 C341 H341b 110.1(5) . . . ? C34 C341 H341c 108.9(7) . . . ? H341a C341 H341b 110.5(8) . . . ? H341a C341 H341c 108.5(5) . . . ? H341b C341 H341c 110.4(7) . . . ? C34 C35 C36 123.0(4) . . . ? C34 C35 H35 118.3(5) . . . ? C36 C35 H35 118.6(6) . . . ? C31 C36 C35 119.7(6) . . . ? C31 C36 H36 120.5(5) . . . ? C35 C36 H36 119.8(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 18 _reflns_limit_k_min -13 _reflns_limit_k_max 14 _reflns_limit_l_min -13 _reflns_limit_l_max 14 _reflns_number_total 6542 #ActaC _reflns_number_observed 4452 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 14.347 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cpme _audit_creation_date 97-11-23 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(3-methylpyrazolyl)borate:tri(benzyl)phosphine hemihydrate(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C37_H41_Ag1_B1_N8_O.5_P1 #ActaC _chemical_formula_weight 755.44 #ActaC _chemical_melting_point 196-198 #ActaC _computing_data_collection 'Enraf-Nonius CAD4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius CAD4 software' #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 14.219(5) #ActaC _cell_length_b 14.647(4) #ActaC _cell_length_c 18.340(10) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 96.52(4) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3795(3) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 14.4 #ActaC _cell_measurement_theta_max 14.5 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/c_1 #ActaC _symmetry_space_group_name_Hall -p_2ybc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.44 #ActaC _exptl_crystal_size_mid 0.31 #ActaC _exptl_crystal_size_min 0.25 #ActaC _exptl_crystal_density_diffrn 1.324 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1564 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.61 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.84 #ActaC _exptl_absorpt_correction_T_max 0.87 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 6 6 6 -6 -6 -6 6 -6 6 -6 6 -6 6 6 -8 -6 6 8 -6 -6 8 6 -6 -8 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 19.14 _diffrn_reflns_number .106660+05 #ActaC _diffrn_reflns_av_R_equivalents .035 #ActaC _diffrn_reflns_av_sigmaI/netI .048 #ActaC _diffrn_reflns_limit_h_min -18 #ActaC _diffrn_reflns_limit_h_max 7 #ActaC _diffrn_reflns_limit_k_min -17 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -21 #ActaC _diffrn_reflns_limit_l_max 21 #ActaC _diffrn_reflns_theta_min 1.44 #ActaC _diffrn_reflns_theta_max 26.95 #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 ? 0 148 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 168 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 B ? 0 4 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 32 .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 P ? 0 4 .09 .095 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 .21529(4) .55866(4) .29832(3) .0718(4) Uani ? ? B .2674(6) .5455(7) .1269(5) .071(6) Uani ? ? N11 .2892(4) .4524(5) .1660(4) .075(5) Uani ? ? N12 .2770(4) .4414(5) .2377(4) .078(4) Uani ? ? C13 .3021(6) .3542(6) .2550(6) .088(6) Uani ? ? C131 .2975(7) .3202(6) .3312(6) .128(8) Uani ? ? C14 .3279(7) .3097(6) .1943(6) .109(7) Uani ? ? C15 .3204(6) .3742(8) .1393(5) .106(7) Uani ? ? N21 .1625(4) .5681(4) .1253(3) .065(4) Uani ? ? N22 .1278(4) .5836(4) .1905(3) .069(4) Uani ? ? C23 .0344(6) .5979(4) .1729(4) .064(5) Uani ? ? C231 -.0255(5) .6144(5) .2329(5) .091(6) Uani ? ? C24 .0098(5) .5901(5) .0989(5) .077(5) Uani ? ? C25 .0913(6) .5706(5) .0702(4) .070(5) Uani ? ? N31 .3274(5) .6171(5) .1709(4) .082(5) Uani ? ? N32 .3103(5) .7069(6) .1596(4) .094(5) Uani ? ? C33 .3785(8) .7514(8) .2014(6) .111(8) Uani ? ? C331 .3814(8) .8542(7) .2036(6) .154(10) Uani ? ? C34 .4379(9) .6914(9) .2390(6) .161(10) Uani ? ? C35 .4036(7) .6083(7) .2192(6) .133(8) Uani ? ? N41 .2986(5) .5391(5) .0497(4) .083(5) Uani ? ? N42 .2517(5) .4880(5) -.0051(5) .104(6) Uani ? ? C43 .3024(8) .4938(7) -.0609(5) .094(7) Uani ? ? C431 .2705(7) .4482(8) -.1325(5) .143(9) Uani ? ? C44 .3808(7) .5478(7) -.0433(5) .099(7) Uani ? ? C45 .3762(6) .5734(6) .0269(5) .093(7) Uani ? ? P .21717(12) .61887(13) .41623(11) .0630(12) Uani ? ? C1 .2163(5) .7440(5) .4201(4) .075(5) Uani ? ? C111 .1378(5) .7867(4) .3707(4) .062(5) Uani ? ? C112 .1456(6) .8019(5) .2983(5) .081(6) Uani ? ? C113 .0731(8) .8426(6) .2521(5) .102(7) Uani ? ? C114 -.0101(7) .8650(6) .2807(6) .094(7) Uani ? ? C115 -.0195(6) .8486(6) .3515(6) .090(6) Uani ? ? C116 .0538(6) .8094(5) .3972(4) .076(5) Uani ? ? C2 .3142(5) .5883(5) .4864(4) .076(5) Uani ? ? C211 .4106(5) .6152(6) .4693(4) .063(5) Uani ? ? C212 .4576(6) .5643(6) .4220(4) .088(6) Uani ? ? C213 .5490(8) .5880(8) .4095(5) .109(8) Uani ? ? C214 .5914(7) .6622(9) .4442(7) .120(10) Uani ? ? C215 .5451(8) .7138(8) .4904(7) .132(10) Uani ? ? C216 .4552(6) .6893(6) .5022(5) .096(7) Uani ? ? C3 .1137(5) .5861(5) .4626(4) .079(5) Uani ? ? C311 .1153(5) .4858(6) .4797(5) .074(6) Uani ? ? C312 .0918(6) .4204(7) .4271(5) .094(7) Uani ? ? C313 .0985(8) .3285(8) .4454(8) .122(9) Uani ? ? C314 .1275(8) .3029(8) .5152(9) .127(10) Uani ? ? C315 .1492(6) .3664(10) .5695(6) .113(9) Uani ? ? C316 .1426(5) .4590(7) .5519(6) .094(7) Uani ? ? O .1538(7) .7883(6) .1003(5) .089(7) Uani ? ? H131a .26872 .36664 .35602 .18650 Uiso ? ? H131b .26055 .26675 .32747 .18650 Uiso ? ? H131c .35938 .30857 .35179 .18650 Uiso ? ? H14 .35048 .24928 .19239 .14330 Uiso ? ? H15 .33339 .36287 .09056 .13400 Uiso ? ? H231a .01511 .62357 .27811 .12740 Uiso ? ? H231b -.06062 .66933 .22239 .12740 Uiso ? ? H231c -.06578 .56541 .23774 .12740 Uiso ? ? H24 -.05232 .59704 .07299 .09340 Uiso ? ? H25 .09701 .56241 .01926 .08680 Uiso ? ? H331a .32553 .87647 .17933 .23720 Uiso ? ? H331b .39089 .87147 .25295 .23720 Uiso ? ? H331c .43453 .87224 .17917 .23720 Uiso ? ? H34 .49105 .70689 .27230 .19210 Uiso ? ? H35 .43203 .55225 .23664 .15850 Uiso ? ? H431a .21379 .47418 -.15155 .21960 Uiso ? ? H431b .31899 .45821 -.16277 .21960 Uiso ? ? H431c .26435 .38514 -.12312 .21960 Uiso ? ? H44 .42779 .56349 -.07392 .12780 Uiso ? ? H45 .42076 .61174 .05386 .11470 Uiso ? ? H1a .21237 .76360 .47130 .09160 Uiso ? ? H1b .27700 .76773 .40868 .09160 Uiso ? ? H112 .20284 .78652 .27978 .09990 Uiso ? ? H113 .07961 .85170 .20221 .12840 Uiso ? ? H114 -.05946 .89333 .25092 .11800 Uiso ? ? H115 -.07629 .86242 .37081 .11270 Uiso ? ? H116 .04635 .79776 .44813 .09430 Uiso ? ? H2a .30122 .61478 .53350 .09270 Uiso ? ? H2b .31167 .52177 .49477 .09270 Uiso ? ? H212 .42720 .51283 .39938 .11120 Uiso ? ? H213 .58120 .55164 .37704 .14180 Uiso ? ? H214 .65358 .67936 .43764 .15170 Uiso ? ? H215 .57319 .76541 .51406 .15800 Uiso ? ? H216 .42302 .72451 .53608 .11530 Uiso ? ? H3a .11253 .62243 .50722 .09940 Uiso ? ? H3b .05559 .60250 .43165 .09940 Uiso ? ? H312 .06930 .43993 .37895 .11960 Uiso ? ? H313 .08311 .28502 .40860 .15700 Uiso ? ? H314 .13044 .24039 .52452 .16630 Uiso ? ? H315 .16897 .34670 .61771 .14660 Uiso ? ? H316 .15758 .50413 .58707 .11870 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 .0701(4) .0652(4) .0780(4) -.0052(4) -.0003(3) .0014(4) B .069(6) .069(7) .072(6) -.003(5) -.004(5) .000(6) N11 .063(4) .074(5) .086(5) .005(4) .001(3) -.008(5) N12 .079(4) .059(4) .094(5) .006(4) .008(4) .002(5) C13 .077(6) .063(6) .122(8) .011(5) .002(6) .015(6) C131 .140(9) .082(7) .164(10) .018(6) .024(8) .019(7) C14 .114(8) .086(7) .123(9) .050(6) -.001(7) -.021(7) C15 .097(7) .099(8) .118(8) .050(6) -.003(6) -.014(7) N21 .066(4) .056(4) .071(4) .003(3) -.003(3) .002(4) N22 .058(4) .062(4) .084(5) -.002(3) -.001(3) -.007(3) C23 .064(5) .052(5) .076(6) .001(4) .004(5) -.002(4) C231 .075(6) .074(6) .120(7) .003(5) -.001(5) -.005(5) C24 .064(5) .071(6) .091(6) .012(4) -.017(5) -.005(5) C25 .081(5) .055(5) .069(5) .004(5) -.016(5) .002(4) N31 .077(5) .087(6) .080(5) -.019(4) .003(4) -.006(4) N32 .091(5) .092(6) .101(6) -.028(5) .018(4) -.034(5) C33 .126(9) .116(9) .093(8) -.058(8) .020(6) -.003(7) C331 .209(12) .120(9) .133(9) -.089(9) .022(8) -.043(8) C34 .159(11) .148(11) .158(11) -.096(9) -.063(9) .046(9) C35 .113(8) .127(9) .143(9) -.055(7) -.053(7) .057(7) N41 .066(4) .096(6) .084(5) -.006(4) .003(4) -.007(4) N42 .094(6) .127(6) .090(6) -.019(5) .005(5) -.033(5) C43 .096(8) .106(7) .078(7) .023(6) .004(6) -.013(6) C431 .143(9) .181(11) .108(8) -.003(8) .023(7) -.044(8) C44 .093(7) .117(8) .090(7) .005(7) .020(6) -.006(7) C45 .076(6) .099(7) .104(8) .002(5) .008(5) .007(6) P .0466(11) .0658(13) .0754(14) -.0011(10) .0009(10) .0094(11) C1 .060(5) .071(5) .089(6) -.015(4) -.008(4) .000(4) C111 .064(5) .046(4) .075(6) -.003(4) -.003(5) -.002(4) C112 .084(6) .067(5) .094(7) .005(5) .017(5) .004(5) C113 .116(8) .081(6) .107(7) .013(6) .012(7) .031(6) C114 .092(7) .062(6) .124(8) .013(5) -.004(7) .009(6) C115 .079(6) .061(6) .131(8) .007(5) .022(7) -.007(6) C116 .084(6) .061(5) .083(6) .007(5) .004(5) .000(5) C2 .053(5) .106(7) .068(5) .004(4) .004(4) .022(4) C211 .041(4) .079(6) .069(5) .004(4) .001(4) .022(5) C212 .073(6) .097(6) .094(6) .011(6) .017(5) .018(6) C213 .080(8) .133(10) .117(8) .047(7) .028(6) .041(7) C214 .055(7) .148(12) .159(12) .006(7) .014(7) .069(10) C215 .072(8) .127(10) .188(12) -.031(7) -.019(7) .053(9) C216 .067(6) .088(7) .129(8) -.004(5) -.008(5) .013(6) C3 .052(5) .076(6) .111(6) .003(4) .015(4) .024(5) C311 .039(4) .088(7) .099(7) .003(4) .016(4) .024(6) C312 .087(6) .083(7) .111(7) -.019(5) .009(5) -.005(6) C313 .115(9) .075(8) .187(12) -.022(7) .066(9) -.007(8) C314 .074(7) .110(10) .207(16) .010(7) .057(9) .060(10) C315 .050(6) .140(11) .149(11) .007(7) .014(6) .050(9) C316 .059(5) .095(8) .132(9) -.012(5) .030(5) .021(6) O .125(9) .067(7) .077(7) .011(6) .018(6) .016(6) _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 noref #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 3362 #ActaC _refine_ls_number_parameters 442 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .1 #ActaC _refine_ls_R_factor_obs .05 #ActaC _refine_ls_wR_factor_all .058 #ActaC _refine_ls_wR_factor_obs .05 #ActaC _refine_ls_goodness_of_fit_all 1.605 #ActaC _refine_ls_goodness_of_fit_obs 1.999 #ActaC _refine_ls_shift/esd_max .043 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.548 #ActaC _refine_diff_density_max .522 #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 N12 2.276(7) . . ? Ag N22 2.244(6) . . ? Ag P 2.333(2) . . ? B N11 1.555(12) . . ? B N21 1.526(11) . . ? B N31 1.524(11) . . ? B N41 1.534(12) . . ? N11 N12 1.356(11) . . ? N11 C15 1.340(13) . . ? N12 C13 1.354(11) . . ? C13 C131 1.492(15) . . ? C13 C14 1.375(15) . . ? C131 H131a .937(10) . . ? C131 H131b .941(9) . . ? C131 H131c .933(10) . . ? C14 C15 1.379(15) . . ? C14 H14 .943(9) . . ? C15 H15 .947(10) . . ? N21 N22 1.363(9) . . ? N21 C25 1.347(9) . . ? N22 C23 1.348(10) . . ? C23 C231 1.485(12) . . ? C23 C24 1.368(12) . . ? C231 H231a .965(8) . . ? C231 H231b .955(8) . . ? C231 H231c .929(8) . . ? C24 C25 1.356(12) . . ? C24 H24 .960(8) . . ? C25 H25 .954(7) . . ? N31 N32 1.349(11) . . ? N31 C35 1.327(12) . . ? N32 C33 1.336(13) . . ? C33 C331 1.507(16) . . ? C33 C34 1.352(17) . . ? C331 H331a .925(11) . . ? C331 H331b .935(10) . . ? C331 H331c .958(12) . . ? C34 C35 1.344(17) . . ? C34 H34 .944(12) . . ? C35 H35 .954(10) . . ? N41 N42 1.365(10) . . ? N41 C45 1.323(12) . . ? N42 C43 1.320(13) . . ? C43 C431 1.496(14) . . ? C43 C44 1.375(14) . . ? C431 H431a .924(10) . . ? C431 H431b .945(11) . . ? C431 H431c .945(12) . . ? C44 C45 1.349(14) . . ? C44 H44 .949(10) . . ? C45 H45 .943(9) . . ? P C1 1.834(7) . . ? P C2 1.832(7) . . ? P C3 1.844(8) . . ? C1 C111 1.492(10) . . ? C1 H1a .990(7) . . ? C1 H1b .976(7) . . ? C111 C112 1.364(12) . . ? C111 C116 1.380(12) . . ? C112 C113 1.392(12) . . ? C112 H112 .944(9) . . ? C113 C114 1.387(15) . . ? C113 H113 .939(9) . . ? C114 C115 1.342(16) . . ? C114 H114 .936(9) . . ? C115 C116 1.385(12) . . ? C115 H115 .941(9) . . ? C116 H116 .968(8) . . ? C2 C211 1.494(10) . . ? C2 H2a .983(7) . . ? C2 H2b .987(7) . . ? C211 C212 1.373(12) . . ? C211 C216 1.362(12) . . ? C212 C213 1.390(14) . . ? C212 H212 .942(8) . . ? C213 C214 1.365(17) . . ? C213 H213 .954(11) . . ? C214 C215 1.361(18) . . ? C214 H214 .940(11) . . ? C215 C216 1.368(15) . . ? C215 H215 .938(11) . . ? C216 H216 .961(9) . . ? C3 C311 1.502(12) . . ? C3 H3a .979(8) . . ? C3 H3b .978(7) . . ? C311 C312 1.374(13) . . ? C311 C316 1.393(14) . . ? C312 C313 1.387(15) . . ? C312 H312 .948(9) . . ? C313 C314 1.35(2) . . ? C313 H313 .936(12) . . ? C314 C315 1.37(2) . . ? C314 H314 .932(13) . . ? C315 C316 1.395(17) . . ? C315 H315 .942(12) . . ? C316 H316 .931(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 B 3.317(9) . . ? Ag N11 3.162(7) . . ? Ag C13 3.369(9) . . ? Ag C131 3.710(9) . . ? Ag N21 3.180(6) . . ? Ag C23 3.301(8) . . ? Ag C231 3.591(8) . . ? Ag N31 3.095(7) . . ? Ag N32 3.714(8) . . ? Ag C33 4.177(12) . . ? Ag C34 3.970(13) . . ? Ag C35 3.269(11) . . ? Ag C1 3.514(7) . . ? Ag C111 3.803(7) . . ? Ag C112 3.697(8) . . ? Ag C2 3.601(7) . . ? Ag C211 4.032(7) . . ? Ag C212 3.905(8) . . ? Ag C3 3.508(8) . . ? Ag C311 3.912(10) . . ? Ag C312 3.701(10) . . ? Ag H131a 3.0700(9) . . ? Ag H231a 2.9839(11) . . ? Ag H35 3.4027(12) . . ? Ag H1b 3.7203(11) . . ? Ag H112 3.3574(11) . . ? Ag H114 3.3368(9) . 2_545 ? Ag H2b 3.7455(19) . . ? Ag H212 3.4201(11) . . ? Ag H3b 3.5789(13) . . ? Ag H312 3.1964(9) . . ? B N12 2.533(12) . . ? B C15 2.621(15) . . ? B N22 2.478(11) . . ? B C25 2.626(12) . . ? B N32 2.498(13) . . ? B C35 2.593(13) . . ? B N42 2.549(12) . . ? B C45 2.563(14) . . ? B H15 2.935(10) . . ? B H25 2.957(8) . . ? B H35 2.910(8) . . ? B H45 2.855(9) . . ? N11 C13 2.168(12) . . ? N11 C14 2.208(12) . . ? N11 N21 2.525(8) . . ? N11 N22 3.065(9) . . ? N11 N31 2.472(11) . . ? N11 C35 2.908(12) . . ? N11 N41 2.500(10) . . ? N11 N42 3.166(11) . . ? N11 H15 2.055(7) . . ? N11 H35 2.710(6) . . ? N12 C131 2.461(12) . . ? N12 C14 2.238(12) . . ? N12 C15 2.205(13) . . ? N12 N21 3.097(9) . . ? N12 N22 3.029(8) . . ? N12 N31 2.973(10) . . ? N12 C35 3.078(13) . . ? N12 H131a 2.445(7) . . ? N12 H131c 2.996(7) . . ? N12 H35 2.740(6) . . ? C13 C15 2.188(14) . . ? C13 H131a 1.972(11) . . ? C13 H131b 1.983(10) . . ? C13 H131c 1.983(10) . . ? C13 H14 2.081(10) . . ? C131 C14 2.600(16) . . ? C131 H14 2.927(11) . . ? C14 H131b 2.794(12) . . ? C14 H131c 2.872(12) . . ? C14 H15 2.066(11) . . ? C14 H34 2.985(9) . 2_645 ? C15 N41 2.918(13) . . ? C15 N42 3.187(13) . . ? C15 H14 2.095(11) . . ? N21 C23 2.153(10) . . ? N21 C24 2.194(9) . . ? N21 N31 2.503(9) . . ? N21 N32 2.940(9) . . ? N21 N41 2.541(9) . . ? N21 N42 3.065(10) . . ? N21 H25 2.060(6) . . ? N22 C231 2.439(10) . . ? N22 C24 2.237(10) . . ? N22 C25 2.216(9) . . ? N22 N31 2.941(9) . . ? N22 N32 3.262(10) . . ? N22 H231a 2.466(6) . . ? N22 H231c 2.991(6) . . ? C23 C25 2.170(11) . . ? C23 H231a 2.015(8) . . ? C23 H231b 2.005(8) . . ? C23 H231c 2.013(8) . . ? C23 H24 2.089(8) . . ? C231 C24 2.589(13) . . ? C231 H24 2.925(9) . . ? C24 H231b 2.828(9) . . ? C24 H231c 2.898(9) . . ? C24 H25 2.060(9) . . ? C25 N41 3.048(11) . . ? C25 N42 3.048(11) . . ? C25 H24 2.085(8) . . ? C25 H116 2.969(7) . 4_564 ? N31 C33 2.149(13) . . ? N31 C34 2.183(14) . . ? N31 N41 2.492(10) . . ? N31 C45 2.878(12) . . ? N31 H35 2.041(7) . . ? N31 H45 2.650(7) . . ? N32 C331 2.478(13) . . ? N32 C34 2.206(13) . . ? N32 C35 2.171(13) . . ? N32 N41 3.171(10) . . ? N32 C45 3.339(12) . . ? N32 H331a 2.516(8) . . ? N32 H331c 2.995(8) . . ? N32 H45 2.977(8) . . ? C33 C35 2.144(15) . . ? C33 H331a 2.005(11) . . ? C33 H331b 1.996(11) . . ? C33 H331c 2.002(11) . . ? C33 H34 2.050(11) . . ? C331 C34 2.576(17) . . ? C331 H34 2.868(11) . . ? C34 H331b 2.740(14) . . ? C34 H331c 2.866(14) . . ? C34 H35 2.039(14) . . ? C35 H34 2.074(10) . . ? N41 C43 2.141(12) . . ? N41 C44 2.178(12) . . ? N41 H15 2.718(7) . . ? N41 H25 2.877(7) . . ? N41 H45 2.031(7) . . ? N42 C431 2.451(13) . . ? N42 C44 2.217(13) . . ? N42 C45 2.193(11) . . ? N42 H15 2.706(8) . . ? N42 H25 2.540(8) . . ? N42 H431a 2.686(8) . . ? N42 H431c 2.659(8) . . ? C43 C45 2.161(13) . . ? C43 H431a 1.989(9) . . ? C43 H431b 1.979(10) . . ? C43 H431c 1.997(10) . . ? C43 H44 2.091(11) . . ? C431 C44 2.585(14) . . ? C431 H44 2.909(11) . . ? C44 H431b 2.619(10) . . ? C44 H45 2.036(10) . . ? C45 H44 2.070(10) . . ? P C111 2.793(7) . . ? P C112 3.521(8) . . ? P C116 3.623(8) . . ? P C211 2.812(7) . . ? P C212 3.500(9) . . ? P C216 3.714(9) . . ? P C311 2.763(9) . . ? P C312 3.428(10) . . ? P C316 3.660(11) . . ? P H231a 3.609(2) . . ? P H1a 2.352(2) . . ? P H1b 2.350(2) . . ? P H112 3.495(2) . . ? P H116 3.665(2) . . ? P H2a 2.340(2) . . ? P H2b 2.337(2) . . ? P H212 3.411(2) . . ? P H216 3.786(2) . . ? P H3a 2.359(2) . . ? P H3b 2.359(2) . . ? P H312 3.381(2) . . ? P H316 3.737(2) . . ? C1 C112 2.492(11) . . ? C1 C116 2.493(11) . . ? C1 C2 2.870(10) . . ? C1 C211 3.383(10) . . ? C1 C3 2.888(10) . . ? C1 H112 2.633(7) . . ? C1 H116 2.647(7) . . ? C1 H2a 2.966(7) . . ? C1 H3a 2.904(7) . . ? C111 C113 2.408(12) . . ? C111 C114 2.771(12) . . ? C111 C115 2.402(11) . . ? C111 H1a 2.049(7) . . ? C111 H1b 2.041(7) . . ? C111 H112 1.997(8) . . ? C111 H116 2.038(8) . . ? C112 C114 2.387(12) . . ? C112 C115 2.730(13) . . ? C112 C116 2.355(13) . . ? C112 H1b 2.642(8) . . ? C112 H113 2.035(9) . . ? C113 C115 2.368(15) . . ? C113 C116 2.749(12) . . ? C113 H112 2.031(10) . . ? C113 H114 2.024(11) . . ? C114 C116 2.369(13) . . ? C114 H113 2.038(11) . . ? C114 H115 1.993(11) . . ? C115 H114 1.979(10) . . ? C115 H116 2.048(10) . . ? C116 H25 2.933(8) . 4_565 ? C116 H1a 2.586(8) . . ? C116 H115 2.013(9) . . ? C2 C212 2.494(11) . . ? C2 C216 2.482(11) . . ? C2 C3 2.835(9) . . ? C2 C311 3.192(10) . . ? C2 H1a 2.946(7) . . ? C2 H212 2.633(7) . . ? C2 H216 2.624(7) . . ? C2 H3a 2.978(7) . . ? C211 C213 2.393(13) . . ? C211 C214 2.750(13) . . ? C211 C215 2.392(13) . . ? C211 H2a 2.054(7) . . ? C211 H2b 2.054(8) . . ? C211 H212 2.005(8) . . ? C211 H216 2.011(8) . . ? C212 C214 2.380(14) . . ? C212 C215 2.749(14) . . ? C212 C216 2.351(13) . . ? C212 H2b 2.665(9) . . ? C212 H213 2.033(9) . . ? C213 C215 2.371(16) . . ? C213 C216 2.718(15) . . ? C213 H2b 2.967(10) . 3_666 ? C213 H212 2.043(11) . . ? C213 H214 2.023(11) . . ? C214 C216 2.348(15) . . ? C214 H213 2.030(14) . . ? C214 H215 2.018(14) . . ? C215 H214 1.978(12) . . ? C215 H216 2.017(12) . . ? C216 H2a 2.569(9) . . ? C216 H215 2.006(9) . . ? C3 C312 2.523(13) . . ? C3 C316 2.483(13) . . ? C3 H1a 2.950(7) . . ? C3 H2a 2.862(7) . . ? C3 H2b 2.963(7) . . ? C3 H312 2.667(8) . . ? C3 H316 2.592(8) . . ? C311 C313 2.392(14) . . ? C311 C314 2.757(15) . . ? C311 C315 2.412(16) . . ? C311 H2b 2.824(7) . . ? C311 H3a 2.066(9) . . ? C311 H3b 2.062(9) . . ? C311 H312 2.005(9) . . ? C311 H316 2.010(10) . . ? C312 C314 2.375(17) . . ? C312 C315 2.762(15) . . ? C312 C316 2.389(14) . . ? C312 H3b 2.720(10) . . ? C312 H313 2.013(10) . . ? C313 C315 2.374(18) . . ? C313 C316 2.754(16) . . ? C313 H312 2.051(12) . . ? C313 H314 1.957(12) . . ? C314 C316 2.386(16) . . ? C314 H313 2.002(16) . . ? C314 H315 2.011(16) . . ? C315 H214 2.900(9) . 3_666 ? C315 H3b 2.945(9) . 3_566 ? C315 H314 2.027(14) . . ? C315 H316 2.044(14) . . ? C316 H2b 2.880(9) . . ? C316 H3a 2.550(10) . . ? C316 H315 2.050(10) . . ? O H331a 2.988(10) . . ? O H1a 2.705(10) . 4_564 ? O H112 3.286(9) . . ? O H113 2.432(10) . . ? O H116 3.278(9) . 4_564 ? O H2a 2.914(10) . 4_564 ? O H3a 2.177(9) . 4_564 ? O H313 3.354(11) . 2 ? O H316 3.050(9) . 4_564 ? H131a H131b 1.5539(4) . . ? H131a H131c 1.5537(4) . . ? H131b H131c 1.5514(4) . . ? H131b H431c 2.4004(6) . 4 ? H14 H15 2.4923(8) . . ? H14 H34 2.3560(7) . 2_645 ? H14 H214 2.5899(12) . 2_645 ? H231a H231b 1.5501(4) . . ? H231a H231c 1.5503(3) . . ? H231b H231c 1.5512(4) . . ? H231c H431a 2.5512(7) . 3_565 ? H24 H25 2.4924(7) . . ? H25 H116 2.4904(6) . 4_564 ? H331a H331b 1.5516(6) . . ? H331a H331c 1.5515(5) . . ? H331b H331c 1.5515(7) . . ? H34 H35 2.4773(6) . . ? H431a H431b 1.5507(5) . . ? H431a H431c 1.5506(3) . . ? H431b H431c 1.5512(3) . . ? H44 H45 2.4607(12) . . ? H45 H216 2.4212(6) . 4_564 ? H1a H1b 1.5513(6) . . ? H1a H116 2.4033(8) . . ? H1b H112 2.4921(12) . . ? H112 H113 2.3322(6) . . ? H113 H114 2.3413(7) . . ? H114 H115 2.2839(12) . . ? H114 H312 2.4664(12) . 2 ? H115 H116 2.3209(6) . . ? H2a H2b 1.5513(4) . . ? H2a H216 2.3593(5) . . ? H2b H212 2.5354(8) . . ? H212 H213 2.3430(7) . . ? H213 H214 2.3524(5) . . ? H214 H215 2.2855(6) . . ? H215 H216 2.2972(7) . . ? H3a H3b 1.5514(6) . . ? H3a H316 2.3118(6) . . ? H3b H312 2.5854(6) . . ? H312 H313 2.3363(6) . . ? H313 H314 2.2528(11) . . ? H314 H315 2.3309(7) . . ? H315 H316 2.3745(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 N12 Ag N22 84.2(2) . . . ? N12 Ag P 140.68(18) . . . ? N22 Ag P 134.64(16) . . . ? N11 B N21 110.0(6) . . . ? N11 B N31 106.8(6) . . . ? N11 B N41 108.0(7) . . . ? N21 B N31 110.3(7) . . . ? N21 B N41 112.3(6) . . . ? N31 B N41 109.2(7) . . . ? B N11 N12 120.7(7) . . . ? B N11 C15 129.5(8) . . . ? N12 N11 C15 109.7(7) . . . ? Ag N12 N11 118.9(5) . . . ? Ag N12 C13 134.7(6) . . . ? N11 N12 C13 106.3(7) . . . ? N12 C13 C131 119.7(9) . . . ? N12 C13 C14 110.2(9) . . . ? C131 C13 C14 130.1(9) . . . ? C13 C131 H131a 106.3(9) . . . ? C13 C131 H131b 107.0(9) . . . ? C13 C131 H131c 107.5(10) . . . ? H131a C131 H131b 111.6(11) . . . ? H131a C131 H131c 112.3(10) . . . ? H131b C131 H131c 111.7(9) . . . ? C13 C14 C15 105.2(9) . . . ? C13 C14 H14 126.7(11) . . . ? C15 C14 H14 127.9(12) . . . ? N11 C15 C14 108.6(9) . . . ? N11 C15 H15 127.1(10) . . . ? C14 C15 H15 124.3(11) . . . ? B N21 N22 118.0(6) . . . ? B N21 C25 132.1(7) . . . ? N22 N21 C25 109.7(6) . . . ? Ag N22 N21 121.8(4) . . . ? Ag N22 C23 131.9(5) . . . ? N21 N22 C23 105.2(6) . . . ? N22 C23 C231 118.7(7) . . . ? N22 C23 C24 110.9(7) . . . ? C231 C23 C24 130.2(7) . . . ? C23 C231 H231a 108.8(7) . . . ? C23 C231 H231b 108.6(7) . . . ? C23 C231 H231c 110.9(7) . . . ? H231a C231 H231b 107.7(8) . . . ? H231a C231 H231c 109.9(8) . . . ? H231b C231 H231c 110.9(8) . . . ? C23 C24 C25 105.7(7) . . . ? C23 C24 H24 126.8(9) . . . ? C25 C24 H24 127.6(9) . . . ? N21 C25 C24 108.5(7) . . . ? N21 C25 H25 126.2(8) . . . ? C24 C25 H25 125.3(8) . . . ? B N31 N32 120.6(6) . . . ? B N31 C35 130.7(8) . . . ? N32 N31 C35 108.4(7) . . . ? N31 N32 C33 106.3(7) . . . ? N32 C33 C331 121.2(9) . . . ? N32 C33 C34 110.3(10) . . . ? C331 C33 C34 128.5(10) . . . ? C33 C331 H331a 108.7(10) . . . ? C33 C331 H331b 107.3(9) . . . ? C33 C331 H331c 106.5(10) . . . ? H331a C331 H331b 113.1(12) . . . ? H331a C331 H331c 110.9(10) . . . ? H331b C331 H331c 110.1(11) . . . ? C33 C34 C35 105.3(10) . . . ? C33 C34 H34 125.5(13) . . . ? C35 C34 H34 129.2(13) . . . ? N31 C35 C34 109.7(10) . . . ? N31 C35 H35 126.1(10) . . . ? C34 C35 H35 124.2(10) . . . ? B N41 N42 123.0(7) . . . ? B N41 C45 127.4(7) . . . ? N42 N41 C45 109.3(7) . . . ? N41 N42 C43 105.8(7) . . . ? N42 C43 C431 120.9(9) . . . ? N42 C43 C44 110.7(8) . . . ? C431 C43 C44 128.3(10) . . . ? C43 C431 H431a 108.2(10) . . . ? C43 C431 H431b 106.1(9) . . . ? C43 C431 H431c 107.6(9) . . . ? H431a C431 H431b 112.1(10) . . . ? H431a C431 H431c 112.1(11) . . . ? H431b C431 H431c 110.3(11) . . . ? C43 C44 C45 105.0(9) . . . ? C43 C44 H44 127.4(10) . . . ? C45 C44 H44 127.6(10) . . . ? N41 C45 C44 109.1(8) . . . ? N41 C45 H45 126.5(10) . . . ? C44 C45 H45 124.3(10) . . . ? Ag P C1 114.5(2) . . . ? Ag P C2 119.2(2) . . . ? Ag P C3 113.8(2) . . . ? C1 P C2 103.0(3) . . . ? C1 P C3 103.5(3) . . . ? C2 P C3 100.9(3) . . . ? P C1 C111 113.8(5) . . . ? P C1 H1a 109.2(5) . . . ? P C1 H1b 109.8(5) . . . ? C111 C1 H1a 109.6(6) . . . ? C111 C1 H1b 109.8(6) . . . ? H1a C1 H1b 104.2(6) . . . ? C1 C111 C112 121.4(7) . . . ? C1 C111 C116 120.3(7) . . . ? C112 C111 C116 118.2(7) . . . ? C111 C112 C113 121.7(8) . . . ? C111 C112 H112 118.7(8) . . . ? C113 C112 H112 119.5(9) . . . ? C112 C113 C114 118.4(9) . . . ? C112 C113 H113 120.3(10) . . . ? C114 C113 H113 121.2(10) . . . ? C113 C114 C115 120.4(9) . . . ? C113 C114 H114 120.0(11) . . . ? C115 C114 H114 119.6(10) . . . ? C114 C115 C116 120.6(9) . . . ? C114 C115 H115 120.7(9) . . . ? C116 C115 H115 118.7(10) . . . ? C111 C116 C115 120.6(8) . . . ? C111 C116 H116 119.4(8) . . . ? C115 C116 H116 120.0(9) . . . ? P C2 C211 115.1(5) . . . ? P C2 H2a 108.6(5) . . . ? P C2 H2b 108.2(5) . . . ? C211 C2 H2a 110.4(6) . . . ? C211 C2 H2b 110.1(6) . . . ? H2a C2 H2b 103.9(6) . . . ? C2 C211 C212 120.8(7) . . . ? C2 C211 C216 120.6(7) . . . ? C212 C211 C216 118.5(7) . . . ? C211 C212 C213 120.0(8) . . . ? C211 C212 H212 118.8(8) . . . ? C213 C212 H212 121.2(9) . . . ? C212 C213 C214 119.6(10) . . . ? C212 C213 H213 119.2(10) . . . ? C214 C213 H213 121.2(11) . . . ? C213 C214 C215 120.9(10) . . . ? C213 C214 H214 121.7(13) . . . ? C215 C214 H214 117.4(13) . . . ? C214 C215 C216 118.7(10) . . . ? C214 C215 H215 121.6(12) . . . ? C216 C215 H215 119.7(12) . . . ? C211 C216 C215 122.3(9) . . . ? C211 C216 H216 118.8(9) . . . ? C215 C216 H216 118.9(9) . . . ? P C3 C311 110.9(5) . . . ? P C3 H3a 109.5(5) . . . ? P C3 H3b 109.6(6) . . . ? C311 C3 H3a 111.0(7) . . . ? C311 C3 H3b 110.7(6) . . . ? H3a C3 H3b 104.9(7) . . . ? C3 C311 C312 122.5(8) . . . ? C3 C311 C316 118.1(8) . . . ? C312 C311 C316 119.4(8) . . . ? C311 C312 C313 120.1(9) . . . ? C311 C312 H312 118.2(10) . . . ? C313 C312 H312 121.7(10) . . . ? C312 C313 C314 120.2(11) . . . ? C312 C313 H313 118.8(12) . . . ? C314 C313 H313 121.0(12) . . . ? C313 C314 C315 121.2(12) . . . ? C313 C314 H314 116.7(14) . . . ? C315 C314 H314 122.1(16) . . . ? C314 C315 C316 119.2(11) . . . ? C314 C315 H315 119.5(14) . . . ? C316 C315 H315 121.3(12) . . . ? C311 C316 C315 119.9(9) . . . ? C311 C316 H316 118.4(10) . . . ? C315 C316 H316 121.7(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 18 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min -21 _reflns_limit_l_max 21 _reflns_number_total 6659 #ActaC _reflns_number_observed 3362 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .784 _reflns_d_resolution_low 14.087 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cp3c _audit_creation_date 98-03-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetrakis(3-methylpyrazolyl)borate:methyldiphenylphosphine(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C29_H33_Ag1_B1_N8_P1 #ActaC _chemical_formula_weight 643.29 #ActaC _chemical_melting_point 151-154 #ActaC _computing_data_collection 'Enraf-Nonius CAD4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius CAD4 software' #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 12.646(3) #ActaC _cell_length_b 19.422(3) #ActaC _cell_length_c 12.787(4) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 97.48(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3113.9(13) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 10 #ActaC _cell_measurement_theta_min 16.2 #ActaC _cell_measurement_theta_max 19.9 #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 block #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.75 #ActaC _exptl_crystal_size_mid 0.50 #ActaC _exptl_crystal_size_min 0.26 #ActaC _exptl_crystal_density_diffrn 1.372 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1320 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.73 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.71 #ActaC _exptl_absorpt_correction_T_max 0.83 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 10 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 7 11 -6 -7 -11 6 -7 11 6 7 -11 6 12 0 0 -12 0 0 0 16 0 0 -16 0 0 0 10 0 0 -10 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number .108990+05 #ActaC _diffrn_reflns_av_R_equivalents .049 #ActaC _diffrn_reflns_av_sigmaI/netI .051 #ActaC _diffrn_reflns_limit_h_min -15 #ActaC _diffrn_reflns_limit_h_max 15 #ActaC _diffrn_reflns_limit_k_min -23 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -15 #ActaC _diffrn_reflns_limit_l_max 15 #ActaC _diffrn_reflns_theta_min 1.92 #ActaC _diffrn_reflns_theta_max 24.97 #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 ? 0 116 .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 4 -1.085 1.101 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 B ? 0 4 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 32 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 4 .09 .095 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 .16627(3) .50102(3) .69404(4) .0649(3) Uani ? ? B .0074(5) .6308(4) .7493(6) .059(4) Uani ? ? N11 .0071(4) .6242(2) .6291(4) .058(3) Uani ? ? N12 .0750(3) .5789(2) .5909(4) .058(3) Uani ? ? C13 .0644(4) .5871(3) .4876(5) .060(4) Uani ? ? C131 .1330(5) .5465(4) .4227(5) .076(4) Uani ? ? C14 -.0118(5) .6357(4) .4574(5) .085(5) Uani ? ? C15 -.0473(5) .6579(3) .5479(5) .075(4) Uani ? ? N21 -.0268(3) .5632(2) .7977(4) .057(3) Uani ? ? N22 .0365(4) .5058(3) .7994(4) .057(3) Uani ? ? C23 -.0063(5) .4581(3) .8562(4) .059(4) Uani ? ? C231 .0445(5) .3894(3) .8749(5) .076(4) Uani ? ? C24 -.0966(5) .4851(4) .8922(5) .074(5) Uani ? ? C25 -.1070(4) .5505(3) .8552(5) .063(4) Uani ? ? N31 .1229(4) .6468(2) .7977(4) .060(3) Uani ? ? N32 .1582(4) .6355(3) .9034(4) .076(4) Uani ? ? C33 .2581(5) .6553(3) .9176(6) .076(4) Uani ? ? C331 .3196(7) .6487(5) 1.0297(8) .137(8) Uani ? ? C34 .2898(6) .6788(4) .8259(7) .090(5) Uani ? ? C35 .2020(6) .6738(3) .7514(5) .075(4) Uani ? ? N41 -.0670(4) .6879(3) .7771(4) .068(3) Uani ? ? N42 -.1694(4) .6938(3) .7263(5) .086(4) Uani ? ? C43 -.2125(7) .7450(4) .7769(8) .098(6) Uani ? ? C431 -.3266(7) .7674(5) .7387(8) .138(8) Uani ? ? C44 -.1421(8) .7698(4) .8584(8) .112(7) Uani ? ? C45 -.0509(6) .7331(4) .8553(7) .091(5) Uani ? ? P .32446(12) .43834(9) .71034(13) .0636(10) Uani ? ? C111 .4434(5) .4852(4) .6868(5) .072(4) Uani ? ? C112 .4332(6) .5495(5) .6416(6) .095(6) Uani ? ? C113 .5223(8) .5863(5) .6232(7) .127(8) Uani ? ? C114 .6209(8) .5600(7) .6527(7) .124(8) Uani ? ? C115 .6322(6) .4970(6) .6975(6) .115(7) Uani ? ? C116 .5435(5) .4582(4) .7142(5) .090(5) Uani ? ? C211 .3564(5) .4089(3) .8456(5) .062(4) Uani ? ? C212 .3601(6) .4572(4) .9234(6) .087(5) Uani ? ? C213 .3775(7) .4381(5) 1.0299(7) .110(7) Uani ? ? C214 .3895(7) .3716(6) 1.0559(7) .111(7) Uani ? ? C215 .3836(9) .3236(5) .9811(8) .135(8) Uani ? ? C216 .3694(7) .3423(4) .8750(6) .106(6) Uani ? ? C3 .3262(5) .3609(4) .6289(5) .089(5) Uani ? ? H131a .11006 .55427 .35034 .12120 Uiso ? ? H131b .20498 .56219 .43943 .12120 Uiso ? ? H131c .12856 .49971 .43944 .12120 Uiso ? ? H14 -.03428 .65164 .38755 .10570 Uiso ? ? H15 -.10085 .69174 .55183 .09610 Uiso ? ? H231a .03561 .36388 .81173 .11680 Uiso ? ? H231b .11977 .39646 .89649 .11680 Uiso ? ? H231c .01485 .36663 .92860 .11680 Uiso ? ? H24 -.14252 .46280 .93351 .09080 Uiso ? ? H25 -.16101 .58165 .86717 .07980 Uiso ? ? H331a .31238 .60347 1.05699 .18330 Uiso ? ? H331b .39310 .65850 1.02947 .18330 Uiso ? ? H331c .29116 .68074 1.07624 .18330 Uiso ? ? H34 .35994 .69624 .81675 .11570 Uiso ? ? H35 .19931 .68719 .67976 .10210 Uiso ? ? H431a -.33049 .81615 .73395 .20620 Uiso ? ? H431b -.34899 .74741 .67279 .20620 Uiso ? ? H431c -.37173 .75225 .78889 .20620 Uiso ? ? H44 -.15486 .80524 .90770 .13730 Uiso ? ? H45 .01294 .73770 .90213 .11270 Uiso ? ? H112 .36479 .56840 .62209 .11950 Uiso ? ? H113 .51424 .62888 .58527 .16280 Uiso ? ? H114 .68222 .58626 .64220 .16010 Uiso ? ? H115 .70159 .48015 .71853 .14980 Uiso ? ? H116 .55322 .41299 .74476 .11160 Uiso ? ? H212 .35019 .50495 .90434 .11390 Uiso ? ? H213 .37911 .47376 1.08197 .13290 Uiso ? ? H214 .40266 .36095 1.12955 .13930 Uiso ? ? H215 .39124 .27715 1.00088 .16560 Uiso ? ? H216 .36654 .30823 .82397 .13240 Uiso ? ? H3a .31270 .37366 .55759 .13980 Uiso ? ? H3b .39363 .33985 .64407 .13980 Uiso ? ? H3c .27213 .33060 .64648 .13980 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 .0499(3) .0720(3) .0735(3) .0113(3) .0107(2) .0088(3) B .052(4) .061(4) .066(5) .005(3) .014(3) .011(4) N11 .053(3) .064(3) .055(3) .011(2) .007(2) .007(3) N12 .053(3) .068(3) .054(3) .008(2) .012(2) .007(3) C13 .048(3) .076(4) .055(4) -.008(3) .004(3) .004(3) C131 .066(4) .105(5) .055(4) -.007(4) .005(3) -.014(4) C14 .078(5) .108(6) .070(5) .019(4) .010(4) .025(4) C15 .067(4) .079(5) .077(5) .022(4) .010(4) .020(4) N21 .046(3) .059(3) .066(3) -.002(2) .010(2) .002(3) N22 .055(3) .055(3) .062(3) -.005(3) .007(2) .000(3) C23 .063(4) .064(4) .048(4) -.016(3) -.004(3) .005(3) C231 .090(5) .066(4) .070(4) -.010(4) .001(4) .013(4) C24 .062(4) .091(6) .072(5) -.013(4) .018(3) .011(4) C25 .042(3) .084(5) .064(4) -.006(3) .011(3) .004(4) N31 .053(3) .064(3) .064(3) -.002(2) .014(3) -.001(3) N32 .065(3) .088(4) .073(4) -.016(3) .003(3) .001(3) C33 .066(4) .075(5) .084(5) -.012(4) -.003(4) -.010(4) C331 .116(7) .154(9) .136(8) -.027(7) -.006(6) -.022(7) C34 .070(5) .092(6) .114(7) -.029(4) .030(5) -.022(5) C35 .086(5) .074(5) .071(4) -.023(4) .031(4) .002(4) N41 .062(3) .060(3) .087(4) .007(3) .024(3) .006(3) N42 .061(4) .099(5) .100(4) .025(3) .021(3) .015(4) C43 .078(5) .081(6) .144(8) .028(5) .050(6) .031(6) C431 .092(6) .133(8) .197(10) .061(6) .049(6) .046(7) C44 .105(7) .083(6) .158(9) .017(5) .059(6) -.015(6) C45 .085(5) .069(5) .124(7) -.002(4) .034(5) -.021(5) P .0521(9) .0735(11) .0654(11) .0123(8) .0081(8) -.0019(9) C111 .054(4) .098(6) .065(4) .004(4) .016(3) -.008(4) C112 .081(5) .108(7) .100(6) -.017(5) .024(4) .005(5) C113 .108(7) .157(9) .119(8) -.035(7) .026(6) .019(6) C114 .087(7) .201(12) .089(7) -.040(8) .030(5) .007(7) C115 .058(5) .221(12) .068(5) .003(7) .016(4) -.017(7) C116 .050(4) .151(7) .069(5) .014(4) .013(3) -.009(5) C211 .058(4) .069(4) .059(4) .013(3) .006(3) .001(4) C212 .114(6) .081(5) .068(5) .002(5) .014(4) -.004(4) C213 .122(7) .129(8) .080(6) -.004(6) .020(5) -.024(6) C214 .130(7) .124(8) .077(6) .013(7) .009(5) .028(6) C215 .203(11) .097(7) .099(7) .027(7) -.001(7) .020(6) C216 .148(8) .084(6) .082(6) .027(5) .000(5) .007(5) C3 .089(5) .094(5) .081(5) .021(4) .006(4) -.019(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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 1417(359) #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 3545 #ActaC _refine_ls_number_parameters 362 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .073 #ActaC _refine_ls_R_factor_obs .05 #ActaC _refine_ls_wR_factor_all .063 #ActaC _refine_ls_wR_factor_obs .057 #ActaC _refine_ls_goodness_of_fit_all 2.245 #ActaC _refine_ls_goodness_of_fit_obs 2.532 #ActaC _refine_ls_shift/esd_max .049 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.725 #ActaC _refine_diff_density_max .763 #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 N12 2.228(4) . . ? Ag N22 2.257(5) . . ? Ag P 2.3278(17) . . ? B N11 1.542(9) . . ? B N21 1.538(9) . . ? B N31 1.542(8) . . ? B N41 1.527(9) . . ? N11 N12 1.363(7) . . ? N11 C15 1.339(8) . . ? N12 C13 1.320(8) . . ? C13 C131 1.501(9) . . ? C13 C14 1.369(9) . . ? C131 H131a .946(6) . . ? C131 H131b .957(6) . . ? C131 H131c .936(7) . . ? C14 C15 1.364(10) . . ? C14 H14 .952(7) . . ? C15 H15 .950(7) . . ? N21 N22 1.370(7) . . ? N21 C25 1.350(8) . . ? N22 C23 1.335(8) . . ? C23 C231 1.487(9) . . ? C23 C24 1.389(9) . . ? C231 H231a .941(6) . . ? C231 H231b .966(7) . . ? C231 H231c .935(7) . . ? C24 C25 1.355(9) . . ? C24 H24 .940(7) . . ? C25 H25 .940(6) . . ? N31 N32 1.384(7) . . ? N31 C35 1.334(9) . . ? N32 C33 1.311(8) . . ? C33 C331 1.544(11) . . ? C33 C34 1.365(12) . . ? C331 H331a .954(10) . . ? C331 H331b .949(9) . . ? C331 H331c .963(10) . . ? C34 C35 1.369(10) . . ? C34 H34 .971(7) . . ? C35 H35 .949(7) . . ? N41 N42 1.376(7) . . ? N41 C45 1.327(9) . . ? N42 C43 1.341(11) . . ? C43 C431 1.525(12) . . ? C43 C44 1.367(13) . . ? C431 H431a .949(10) . . ? C431 H431b .937(10) . . ? C431 H431c .959(10) . . ? C44 C45 1.361(12) . . ? C44 H44 .961(10) . . ? C45 H45 .944(7) . . ? P C111 1.817(7) . . ? P C211 1.817(6) . . ? P C3 1.831(7) . . ? C111 C112 1.374(11) . . ? C111 C116 1.372(9) . . ? C112 C113 1.381(13) . . ? C112 H112 .944(7) . . ? C113 C114 1.355(14) . . ? C113 H113 .957(10) . . ? C114 C115 1.351(17) . . ? C114 H114 .952(11) . . ? C115 C116 1.391(12) . . ? C115 H115 .942(8) . . ? C116 H116 .963(8) . . ? C211 C212 1.363(10) . . ? C211 C216 1.352(10) . . ? C212 C213 1.401(12) . . ? C212 H212 .962(7) . . ? C213 C214 1.338(16) . . ? C213 H213 .959(10) . . ? C214 C215 1.331(15) . . ? C214 H214 .957(9) . . ? C215 C216 1.392(13) . . ? C215 H215 .938(10) . . ? C216 H216 .927(8) . . ? C3 H3a .939(7) . . ? C3 H3b .943(7) . . ? C3 H3c .951(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 B 3.355(7) . . ? Ag N11 3.167(5) . . ? Ag C13 3.246(6) . . ? Ag C13 3.882(6) . 3_566 ? Ag C131 3.551(6) . . ? Ag C131 3.992(6) . 3_566 ? Ag C14 3.692(7) . 3_566 ? Ag N21 3.165(5) . . ? Ag C23 3.307(6) . . ? Ag C231 3.654(7) . . ? Ag N31 3.203(5) . . ? Ag N32 3.752(5) . . ? Ag C33 4.200(7) . . ? Ag C34 4.065(8) . . ? Ag C35 3.452(7) . . ? Ag C111 3.532(6) . . ? Ag C112 3.650(8) . . ? Ag C211 3.394(6) . . ? Ag C212 3.668(7) . . ? Ag C3 3.554(7) . . ? Ag H131a 3.6292(9) . 3_566 ? Ag H131b 3.5588(11) . . ? Ag H131c 3.2284(11) . . ? Ag H14 3.4947(6) . 3_566 ? Ag H231a 3.5690(7) . . ? Ag H231b 3.4012(8) . . ? Ag H35 3.6471(7) . . ? Ag H112 3.0761(7) . . ? Ag H212 3.3194(8) . . ? Ag H3a 3.6652(7) . . ? Ag H3c 3.6510(7) . . ? B N12 2.509(9) . . ? B C15 2.631(10) . . ? B N22 2.525(9) . . ? B C25 2.621(10) . . ? B N32 2.559(8) . . ? B C35 2.595(10) . . ? B N42 2.533(9) . . ? B C45 2.568(11) . . ? B H15 2.958(7) . . ? B H25 2.925(7) . . ? B H35 2.905(7) . . ? B H45 2.847(7) . . ? N11 C13 2.157(8) . . ? N11 C14 2.189(8) . . ? N11 N21 2.546(7) . . ? N11 N22 3.156(7) . . ? N11 N31 2.483(6) . . ? N11 C35 2.906(8) . . ? N11 N41 2.540(7) . . ? N11 N42 3.014(8) . . ? N11 H15 2.052(4) . . ? N11 H35 2.723(4) . . ? N12 C131 2.444(8) . . ? N12 C14 2.203(8) . . ? N12 C15 2.197(8) . . ? N12 N21 3.103(7) . . ? N12 N22 3.114(7) . . ? N12 N31 2.946(7) . . ? N12 C35 3.054(8) . . ? N12 H131b 2.719(5) . . ? N12 H131c 2.630(5) . . ? N12 H131c 2.975(4) . 3_566 ? N12 H35 2.778(4) . . ? C13 C15 2.182(9) . . ? C13 H131a 2.021(6) . . ? C13 H131b 2.015(6) . . ? C13 H131c 2.012(6) . . ? C13 H14 2.086(6) . . ? C131 C14 2.602(10) . . ? C131 H14 2.933(7) . . ? C131 H115 2.982(6) . 3_666 ? C14 H131a 2.702(8) . . ? C14 H15 2.065(8) . . ? C15 N41 3.030(9) . . ? C15 N42 2.999(9) . . ? C15 H14 2.082(7) . . ? N21 C23 2.178(8) . . ? N21 C24 2.194(8) . . ? N21 N31 2.494(6) . . ? N21 N32 2.907(7) . . ? N21 N41 2.482(7) . . ? N21 N42 3.178(7) . . ? N21 H25 2.047(5) . . ? N22 C231 2.456(8) . . ? N22 C24 2.218(8) . . ? N22 C25 2.211(8) . . ? N22 N31 2.949(7) . . ? N22 N32 3.154(7) . . ? N22 P 4.166(5) . . ? N22 H131a 2.746(4) . 3_566 ? N22 H231a 2.761(5) . . ? N22 H231b 2.611(5) . . ? C23 C25 2.200(9) . . ? C23 H131a 2.802(6) . 3_566 ? C23 H231a 2.007(6) . . ? C23 H231b 2.006(6) . . ? C23 H231c 2.004(6) . . ? C23 H24 2.097(6) . . ? C231 C24 2.607(9) . . ? C231 H24 2.941(7) . . ? C24 H231c 2.707(7) . . ? C24 H25 2.052(7) . . ? C25 N41 2.917(8) . . ? C25 N42 3.279(9) . . ? C25 H24 2.055(7) . . ? N31 C33 2.149(8) . . ? N31 C34 2.185(8) . . ? N31 N41 2.512(7) . . ? N31 C45 2.934(9) . . ? N31 H35 2.050(5) . . ? N31 H45 2.705(5) . . ? N32 C331 2.446(10) . . ? N32 C34 2.211(10) . . ? N32 C35 2.217(9) . . ? N32 N41 3.249(7) . . ? N32 C45 3.246(9) . . ? N32 H24 2.854(5) . 3_567 ? N32 H331a 2.656(5) . . ? N32 H331c 2.742(5) . . ? N32 H45 2.702(5) . . ? C33 C35 2.180(10) . . ? C33 H331a 2.085(7) . . ? C33 H331b 2.081(7) . . ? C33 H331c 2.077(7) . . ? C33 H34 2.094(7) . . ? C331 C34 2.649(13) . . ? C331 H34 2.981(10) . . ? C34 H331b 2.784(8) . . ? C34 H35 2.067(8) . . ? C35 H34 2.108(7) . . ? C35 H216 2.878(7) . 2_556 ? N41 C43 2.149(10) . . ? N41 C44 2.184(11) . . ? N41 H15 2.857(6) . . ? N41 H25 2.712(5) . . ? N41 H45 2.023(5) . . ? N42 C431 2.470(11) . . ? N42 C44 2.236(11) . . ? N42 C45 2.215(9) . . ? N42 H15 2.497(6) . . ? N42 H25 2.820(6) . . ? N42 H431b 2.511(6) . . ? N42 H114 2.918(6) . 1_455 ? C43 C45 2.168(11) . . ? C43 H331c 2.949(10) . 4_464 ? C43 H431a 2.055(8) . . ? C43 H431b 2.039(8) . . ? C43 H431c 2.044(9) . . ? C43 H44 2.092(9) . . ? C431 C44 2.619(13) . . ? C431 H331c 2.890(10) . 4_464 ? C431 H44 2.950(9) . . ? C44 H431a 2.834(9) . . ? C44 H431c 2.944(9) . . ? C44 H45 2.064(9) . . ? C45 H44 2.090(8) . . ? C45 H3b 2.873(7) . 2_556 ? P C112 2.764(9) . . ? P C113 4.061(11) . . ? P C115 4.079(8) . . ? P C116 2.790(7) . . ? P C212 2.727(8) . . ? P C213 4.054(9) . . ? P C215 4.103(10) . . ? P C216 2.816(8) . . ? P H112 2.8397(18) . . ? P H116 2.9109(17) . . ? P H212 2.7791(18) . . ? P H216 2.9289(18) . . ? P H3a 2.3108(18) . . ? P H3b 2.3098(18) . . ? P H3c 2.3115(17) . . ? C111 C113 2.393(12) . . ? C111 C114 2.755(13) . . ? C111 C115 2.384(10) . . ? C111 C211 2.849(9) . . ? C111 C212 3.375(10) . . ? C111 C3 2.879(10) . . ? C111 H112 2.017(7) . . ? C111 H116 2.044(6) . . ? C111 H3b 2.928(7) . . ? C112 C114 2.368(12) . . ? C112 C115 2.723(11) . . ? C112 C116 2.368(11) . . ? C112 H113 2.035(8) . . ? C113 C115 2.346(14) . . ? C113 C116 2.745(13) . . ? C113 H112 2.021(10) . . ? C113 H114 2.005(10) . . ? C114 C116 2.384(15) . . ? C114 H113 2.013(11) . . ? C114 H115 1.982(12) . . ? C115 H114 2.006(12) . . ? C115 H116 2.045(11) . . ? C115 H213 2.899(8) . 3_667 ? C116 C211 3.221(10) . . ? C116 C3 3.396(10) . . ? C116 H115 2.038(7) . . ? C116 H213 2.972(7) . 3_667 ? C211 C213 2.404(11) . . ? C211 C214 2.763(11) . . ? C211 C215 2.390(12) . . ? C211 C3 2.902(9) . . ? C211 H116 2.950(6) . . ? C211 H212 2.015(7) . . ? C211 H216 1.982(7) . . ? C211 H3b 2.997(6) . . ? C212 C214 2.369(13) . . ? C212 C215 2.705(12) . . ? C212 C216 2.324(11) . . ? C212 H213 2.036(8) . . ? C213 C215 2.315(14) . . ? C213 C216 2.710(13) . . ? C213 H212 2.058(9) . . ? C213 H214 1.967(10) . . ? C214 C216 2.363(12) . . ? C214 H213 2.019(12) . . ? C214 H215 1.966(12) . . ? C215 H331b 2.866(11) . 3_667 ? C215 H214 2.018(10) . . ? C215 H216 2.014(10) . . ? C216 C3 3.145(11) . . ? C216 H215 2.037(8) . . ? C3 H216 2.683(7) . . ? H131a H131b 1.5512(3) . . ? H131a H131c 1.5512(3) . . ? H131b H131c 1.5512(2) . . ? H14 H15 2.4876(6) . . ? H14 H231a 2.5638(8) . 3_566 ? H231a H231b 1.5517(3) . . ? H231a H231c 1.5515(5) . . ? H231b H231c 1.5513(3) . . ? H24 H25 2.4599(3) . . ? H24 H331a 2.5206(4) . 3_567 ? H331a H331b 1.5497(2) . . ? H331a H331c 1.5498(2) . . ? H331b H331c 1.5513(3) . . ? H34 H35 2.5098(5) . . ? H35 H216 2.4924(3) . 2_556 ? H431a H431b 1.5494(2) . . ? H431a H431c 1.5495(2) . . ? H431b H431c 1.5513(5) . . ? H431c H214 2.4861(3) . 3_567 ? H44 H45 2.5036(4) . . ? H45 H3b 2.4213(3) . 2_556 ? H112 H113 2.3249(4) . . ? H113 H114 2.3077(4) . . ? H114 H115 2.2798(3) . . ? H115 H116 2.3448(4) . . ? H212 H213 2.3331(7) . . ? H213 H214 2.2831(3) . . ? H214 H215 2.3053(4) . . ? H215 H216 2.3227(7) . . ? H216 H3b 2.4477(7) . . ? H216 H3c 2.4616(6) . . ? H3a H3b 1.5514(3) . . ? H3a H3c 1.5512(3) . . ? H3b H3c 1.5512(4) . . ? 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 N12 Ag N22 87.96(17) . . . ? N12 Ag P 141.37(13) . . . ? N22 Ag P 130.63(12) . . . ? N11 B N21 111.5(5) . . . ? N11 B N31 107.2(5) . . . ? N11 B N41 111.8(5) . . . ? N21 B N31 108.2(5) . . . ? N21 B N41 108.2(5) . . . ? N31 B N41 109.9(5) . . . ? B N11 N12 119.3(4) . . . ? B N11 C15 131.8(5) . . . ? N12 N11 C15 108.8(5) . . . ? Ag N12 N11 121.9(3) . . . ? Ag N12 C13 130.6(4) . . . ? N11 N12 C13 107.1(4) . . . ? N12 C13 C131 120.0(5) . . . ? N12 C13 C14 110.0(6) . . . ? C131 C13 C14 130.0(6) . . . ? C13 C131 H131a 109.3(6) . . . ? C13 C131 H131b 108.1(6) . . . ? C13 C131 H131c 109.1(6) . . . ? H131a C131 H131b 109.2(6) . . . ? H131a C131 H131c 111.0(7) . . . ? H131b C131 H131c 110.0(6) . . . ? C13 C14 C15 106.0(6) . . . ? C13 C14 H14 127.0(7) . . . ? C15 C14 H14 127.0(7) . . . ? N11 C15 C14 108.1(6) . . . ? N11 C15 H15 126.5(7) . . . ? C14 C15 H15 125.4(7) . . . ? B N21 N22 120.4(5) . . . ? B N21 C25 130.2(5) . . . ? N22 N21 C25 108.7(5) . . . ? Ag N22 N21 119.5(3) . . . ? Ag N22 C23 132.4(4) . . . ? N21 N22 C23 107.2(5) . . . ? N22 C23 C231 120.9(6) . . . ? N22 C23 C24 109.0(5) . . . ? C231 C23 C24 130.0(6) . . . ? C23 C231 H231a 109.4(5) . . . ? C23 C231 H231b 107.9(6) . . . ? C23 C231 H231c 109.6(6) . . . ? H231a C231 H231b 108.9(7) . . . ? H231a C231 H231c 111.6(7) . . . ? H231b C231 H231c 109.4(6) . . . ? C23 C24 C25 106.6(6) . . . ? C23 C24 H24 127.3(7) . . . ? C25 C24 H24 126.1(7) . . . ? N21 C25 C24 108.4(5) . . . ? N21 C25 H25 125.7(6) . . . ? C24 C25 H25 125.9(6) . . . ? B N31 N32 121.9(5) . . . ? B N31 C35 128.8(5) . . . ? N32 N31 C35 109.3(5) . . . ? N31 N32 C33 105.7(5) . . . ? N32 C33 C331 117.6(7) . . . ? N32 C33 C34 111.4(6) . . . ? C331 C33 C34 131.0(7) . . . ? C33 C331 H331a 110.9(8) . . . ? C33 C331 H331b 110.9(9) . . . ? C33 C331 H331c 109.7(8) . . . ? H331a C331 H331b 109.0(9) . . . ? H331a C331 H331c 107.9(10) . . . ? H331b C331 H331c 108.5(9) . . . ? C33 C34 C35 105.8(6) . . . ? C33 C34 H34 126.5(8) . . . ? C35 C34 H34 127.7(8) . . . ? N31 C35 C34 107.8(6) . . . ? N31 C35 H35 127.0(7) . . . ? C34 C35 H35 125.2(8) . . . ? B N41 N42 121.5(5) . . . ? B N41 C45 128.2(5) . . . ? N42 N41 C45 110.1(5) . . . ? N41 N42 C43 104.5(6) . . . ? N42 C43 C431 118.9(8) . . . ? N42 C43 C44 111.3(7) . . . ? C431 C43 C44 129.8(9) . . . ? C43 C431 H431a 110.1(8) . . . ? C43 C431 H431b 109.5(9) . . . ? C43 C431 H431c 108.6(9) . . . ? H431a C431 H431b 110.4(10) . . . ? H431a C431 H431c 108.5(10) . . . ? H431b C431 H431c 109.7(9) . . . ? C43 C44 C45 105.3(8) . . . ? C43 C44 H44 127.1(9) . . . ? C45 C44 H44 127.6(9) . . . ? N41 C45 C44 108.7(7) . . . ? N41 C45 H45 125.1(7) . . . ? C44 C45 H45 126.1(8) . . . ? Ag P C111 116.3(2) . . . ? Ag P C211 109.4(2) . . . ? Ag P C3 116.9(2) . . . ? C111 P C211 103.3(3) . . . ? C111 P C3 104.2(3) . . . ? C211 P C3 105.4(3) . . . ? P C111 C112 119.4(5) . . . ? P C111 C116 121.5(6) . . . ? C112 C111 C116 119.2(7) . . . ? C111 C112 C113 120.6(7) . . . ? C111 C112 H112 119.8(8) . . . ? C113 C112 H112 119.6(9) . . . ? C112 C113 C114 119.9(10) . . . ? C112 C113 H113 119.9(9) . . . ? C114 C113 H113 120.1(11) . . . ? C113 C114 C115 120.2(10) . . . ? C113 C114 H114 119.6(12) . . . ? C115 C114 H114 120.2(10) . . . ? C114 C115 C116 120.8(8) . . . ? C114 C115 H115 118.6(10) . . . ? C116 C115 H115 120.6(11) . . . ? C111 C116 C115 119.3(8) . . . ? C111 C116 H116 121.2(7) . . . ? C115 C116 H116 119.5(7) . . . ? P C211 C212 117.4(5) . . . ? P C211 C216 124.7(5) . . . ? C212 C211 C216 117.7(6) . . . ? C211 C212 C213 120.9(7) . . . ? C211 C212 H212 119.2(7) . . . ? C213 C212 H212 120.0(8) . . . ? C212 C213 C214 119.7(8) . . . ? C212 C213 H213 118.1(9) . . . ? C214 C213 H213 122.2(9) . . . ? C213 C214 C215 120.3(9) . . . ? C213 C214 H214 116.9(10) . . . ? C215 C214 H214 122.8(12) . . . ? C214 C215 C216 120.3(9) . . . ? C214 C215 H215 119.0(10) . . . ? C216 C215 H215 120.6(10) . . . ? C211 C216 C215 121.1(8) . . . ? C211 C216 H216 119.7(8) . . . ? C215 C216 H216 119.2(8) . . . ? P C3 H3a 108.7(6) . . . ? P C3 H3b 108.4(5) . . . ? P C3 H3c 108.2(6) . . . ? H3a C3 H3b 111.1(7) . . . ? H3a C3 H3c 110.3(6) . . . ? H3b C3 H3c 110.0(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 15 _reflns_limit_k_min 0 _reflns_limit_k_max 23 _reflns_limit_l_min -15 _reflns_limit_l_max 15 _reflns_number_total 5457 #ActaC _reflns_number_observed 3545 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 10.594 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=END data_cp1c _audit_creation_date 98-03-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ; Silver(I) tetra(3-methylpyrazolyl)borate:tri(cyclohexyl)phosphie(1:1) ; _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C34_H53_Ag1_B1_N8_P1 #ActaC _chemical_formula_weight 723.51 #ActaC _chemical_melting_point 234-238 #ActaC _computing_data_collection 'Enraf-Nonius CAD4 software' #ActaC _computing_cell_refinement 'Enraf-Nonius CAD4 software' #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 12.832(9) #ActaC _cell_length_b 15.577(4) #ActaC _cell_length_c 19.15(2) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 107.84(7) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3644(5) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 13.8 #ActaC _cell_measurement_theta_max 15.1 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/c_1 #ActaC _symmetry_space_group_name_Hall -p_2ybc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.48 #ActaC _exptl_crystal_size_mid 0.32 #ActaC _exptl_crystal_size_min 0.22 #ActaC _exptl_crystal_density_diffrn 1.319 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1520 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 0.63 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.82 #ActaC _exptl_absorpt_correction_T_max 0.89 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source molybdenum #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single crystal' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600sec #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 4 6 8 -4 -6 8 4 -6 8 -4 6 -8 5 7 -8 -5 -7 8 -5 7 8 5 -7 -8 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number 8708 #ActaC _diffrn_reflns_av_R_equivalents .037 #ActaC _diffrn_reflns_av_sigmaI/netI .051 #ActaC _diffrn_reflns_limit_h_min -15 #ActaC _diffrn_reflns_limit_h_max 4 #ActaC _diffrn_reflns_limit_k_min -18 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -22 #ActaC _diffrn_reflns_limit_l_max 22 #ActaC _diffrn_reflns_theta_min 1.67 #ActaC _diffrn_reflns_theta_max 25.12 #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 ? 0 136 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 212 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 B ? 0 4 0 .001 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 32 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 4 .09 .095 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 .79986(5) .39342(4) .35046(4) .0547(4) Uani ? ? B .7539(8) .4827(7) .1885(6) .057(6) Uani ? ? N11 .8621(5) .4307(4) .2096(4) .049(4) Uani ? ? N12 .8970(5) .3867(4) .2734(3) .047(4) Uani ? ? C13 .9908(7) .3489(5) .2754(5) .055(5) Uani ? ? C131 1.0512(7) .2954(6) .3380(6) .078(7) Uani ? ? C14 1.0170(7) .3686(6) .2134(6) .069(6) Uani ? ? C15 .9345(8) .4193(6) .1725(5) .068(6) Uani ? ? N21 .7621(5) .5564(5) .2449(4) .055(5) Uani ? ? N22 .7737(5) .5370(5) .3149(4) .060(5) Uani ? ? C23 .7711(6) .6123(6) .3496(6) .064(6) Uani ? ? C231 .7835(8) .6129(7) .4288(6) .087(7) Uani ? ? C24 .7583(9) .6794(6) .2990(7) .085(7) Uani ? ? C25 .7519(8) .6420(7) .2353(6) .075(7) Uani ? ? N31 .6589(6) .4232(5) .1932(4) .059(4) Uani ? ? N32 .6511(6) .3402(5) .1720(4) .064(5) Uani ? ? C33 .5536(8) .3126(7) .1750(5) .066(6) Uani ? ? C331 .5183(8) .2237(8) .1568(6) .095(8) Uani ? ? C34 .4995(7) .3773(7) .1971(5) .070(6) Uani ? ? C35 .5671(8) .4477(6) .2094(5) .070(6) Uani ? ? N41 .7290(6) .5182(5) .1133(4) .065(5) Uani ? ? N42 .7974(6) .5755(5) .0943(5) .073(5) Uani ? ? C43 .7479(9) .5958(7) .0258(6) .072(6) Uani ? ? C431 .7999(10) .6567(7) -.0152(6) .099(8) Uani ? ? C44 .6501(9) .5545(9) -.0014(6) .106(9) Uani ? ? C45 .6403(8) .5055(8) .0553(6) .097(8) Uani ? ? P .73020(18) .31906(15) .43209(12) .0485(13) Uani ? ? C111 .7866(7) .3555(5) .5262(5) .057(5) Uani ? ? C112 .8988(7) .3962(7) .5422(5) .077(6) Uani ? ? C113 .9339(8) .4402(7) .6157(7) .091(8) Uani ? ? C114 .9306(9) .3814(8) .6775(6) .101(8) Uani ? ? C115 .8222(9) .3381(7) .6619(6) .092(8) Uani ? ? C116 .7841(7) .2943(6) .5883(5) .072(6) Uani ? ? C211 .5793(6) .3372(5) .4058(4) .052(5) Uani ? ? C212 .5539(8) .4315(6) .4066(6) .076(6) Uani ? ? C213 .4295(8) .4482(7) .3771(6) .089(7) Uani ? ? C214 .3710(8) .3972(8) .4206(7) .102(8) Uani ? ? C215 .3957(8) .3040(8) .4200(6) .094(8) Uani ? ? C216 .5195(7) .2860(6) .4504(5) .073(6) Uani ? ? C311 .7468(7) .2018(5) .4269(5) .056(5) Uani ? ? C312 .6882(8) .1703(6) .3504(5) .076(7) Uani ? ? C313 .7077(12) .0750(7) .3398(7) .110(9) Uani ? ? C314 .8275(12) .0530(8) .3627(9) .119(10) Uani ? ? C315 .8847(9) .0823(7) .4397(8) .098(8) Uani ? ? C316 .8680(8) .1786(6) .4498(6) .078(6) Uani ? ? H131a 1.11786 .27733 .33056 .11330 Uiso ? ? H131b 1.06656 .32789 .38179 .11330 Uiso ? ? H131c 1.00856 .24663 .34118 .11330 Uiso ? ? H14 1.07940 .34964 .20060 .09160 Uiso ? ? H15 .92910 .44300 .12504 .09410 Uiso ? ? H231a .71707 .63424 .43489 .13160 Uiso ? ? H231b .79789 .55743 .44773 .13160 Uiso ? ? H231c .84185 .65073 .45277 .13160 Uiso ? ? H24 .75394 .73897 .30822 .11210 Uiso ? ? H25 .74322 .67099 .19034 .09870 Uiso ? ? H331a .49353 .20132 .19405 .14970 Uiso ? ? H331b .46108 .22391 .11125 .14970 Uiso ? ? H331c .57856 .19193 .15180 .14970 Uiso ? ? H34 .42894 .37394 .20385 .09040 Uiso ? ? H35 .55196 .50318 .22530 .08810 Uiso ? ? H431a .83906 .62553 -.04042 .15670 Uiso ? ? H431b .74331 .68961 -.04884 .15670 Uiso ? ? H431c .84716 .69534 .01887 .15670 Uiso ? ? H44 .60073 .55813 -.04933 .12500 Uiso ? ? H45 .58003 .46981 .05518 .11360 Uiso ? ? H111 .73379 .39863 .52830 .07250 Uiso ? ? H112a .95005 .35256 .54166 .09260 Uiso ? ? H112e .89668 .43726 .50509 .09260 Uiso ? ? H113a .88766 .48792 .61411 .10610 Uiso ? ? H113e 1.00753 .46001 .62457 .10610 Uiso ? ? H114a .98587 .33922 .68404 .11640 Uiso ? ? H114e .94351 .41457 .72090 .11640 Uiso ? ? H115a .76998 .38034 .66362 .11340 Uiso ? ? H115e .82822 .29662 .69892 .11340 Uiso ? ? H116a .83012 .24652 .58809 .08450 Uiso ? ? H116e .71092 .27422 .58015 .08450 Uiso ? ? H211 .55138 .31491 .35691 .06500 Uiso ? ? H212a .58137 .45277 .45514 .09220 Uiso ? ? H212e .58861 .46173 .37609 .09220 Uiso ? ? H213a .40373 .43191 .32733 .11080 Uiso ? ? H213e .41632 .50754 .38200 .11080 Uiso ? ? H214a .39302 .41647 .46978 .13020 Uiso ? ? H214e .29427 .40519 .39941 .13020 Uiso ? ? H215a .36943 .28427 .37037 .12350 Uiso ? ? H215e .35906 .27471 .44859 .12350 Uiso ? ? H216a .54654 .30226 .50017 .09560 Uiso ? ? H216e .53285 .22588 .44612 .09560 Uiso ? ? H311 .71435 .17511 .45996 .07000 Uiso ? ? H312a .71284 .20252 .31682 .09850 Uiso ? ? H312e .61190 .17824 .34112 .09850 Uiso ? ? H313a .67354 .04288 .36786 .13920 Uiso ? ? H313e .67841 .06250 .28952 .13920 Uiso ? ? H314a .86016 .07890 .33068 .15990 Uiso ? ? H314e .83354 -.00752 .36171 .15990 Uiso ? ? H315a .85806 .05074 .47183 .11700 Uiso ? ? H315e .96057 .07200 .44830 .11700 Uiso ? ? H316a .90232 .21073 .42086 .10290 Uiso ? ? H316e .90013 .19214 .49997 .10290 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 .0503(4) .0578(4) .0640(5) .0005(4) .0292(3) .0089(4) B .045(7) .052(7) .069(8) -.004(5) .009(6) .011(6) N11 .041(4) .046(4) .066(5) -.001(3) .024(4) .003(4) N12 .040(4) .055(4) .051(4) .005(4) .019(3) .006(4) C13 .037(5) .056(6) .074(7) .004(5) .022(5) .001(5) C131 .051(6) .090(8) .099(8) .011(6) .032(6) .015(7) C14 .054(6) .076(8) .093(8) .014(5) .045(6) .013(6) C15 .071(7) .080(8) .074(7) .001(6) .053(6) .009(6) N21 .048(5) .054(5) .068(6) .007(4) .026(4) .015(4) N22 .056(5) .051(5) .070(6) .003(4) .017(4) .010(4) C23 .050(6) .053(6) .099(8) .006(5) .040(6) -.004(7) C231 .097(8) .074(7) .107(9) .005(7) .055(7) -.026(7) C24 .113(9) .045(6) .123(10) .013(6) .075(8) .000(7) C25 .087(8) .050(6) .102(9) .015(6) .052(7) .028(6) N31 .044(5) .058(5) .077(6) .005(4) .022(4) .006(4) N32 .057(5) .062(6) .081(6) -.007(4) .031(4) -.002(4) C33 .055(6) .076(7) .070(7) -.016(6) .026(5) -.009(6) C331 .075(8) .117(10) .102(9) -.030(7) .039(7) -.020(7) C34 .049(6) .088(8) .081(7) -.007(6) .030(5) -.004(6) C35 .058(6) .080(8) .085(7) .008(6) .041(6) -.007(6) N41 .051(5) .080(6) .064(5) .002(4) .018(4) .018(5) N42 .074(6) .069(6) .081(6) -.004(5) .030(5) .021(5) C43 .075(7) .071(7) .073(7) .016(6) .027(6) .021(6) C431 .139(10) .082(8) .091(8) .014(7) .057(8) .040(7) C44 .075(8) .175(13) .060(8) -.004(8) .008(7) .031(8) C45 .058(7) .160(12) .067(8) -.005(7) .011(6) .028(8) P .0450(14) .0478(14) .0584(15) -.0004(11) .0242(12) .0017(12) C111 .044(5) .055(6) .072(7) -.008(4) .020(5) .000(5) C112 .054(6) .083(7) .090(8) -.021(6) .016(5) -.006(7) C113 .046(6) .100(9) .114(10) -.016(6) .005(6) -.023(8) C114 .078(8) .134(11) .077(8) -.003(8) .005(6) -.026(8) C115 .076(8) .115(10) .078(8) -.012(7) .011(6) -.006(7) C116 .065(7) .088(8) .056(6) -.007(6) .009(5) -.001(6) C211 .035(5) .060(6) .062(6) -.006(4) .018(4) -.005(5) C212 .054(6) .069(7) .110(9) .007(5) .032(6) .010(6) C213 .052(7) .102(9) .112(9) .029(6) .026(6) .004(7) C214 .055(7) .122(10) .139(11) -.003(8) .048(7) -.011(9) C215 .054(7) .100(9) .141(11) -.017(7) .047(7) -.007(8) C216 .059(6) .082(7) .089(7) -.007(5) .039(6) .010(6) C311 .054(6) .050(6) .069(6) -.001(5) .027(5) .003(5) C312 .094(8) .062(7) .081(8) -.005(6) .039(6) -.009(6) C313 .156(13) .063(8) .115(10) -.012(8) .050(10) -.027(7) C314 .138(13) .072(9) .174(15) .013(9) .086(12) -.005(9) C315 .084(9) .061(8) .150(12) .014(6) .036(8) .005(8) C316 .080(8) .048(6) .117(9) .009(6) .044(7) .012(6) _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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 1775(620) #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 3585 #ActaC _refine_ls_number_parameters 407 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .103 #ActaC _refine_ls_R_factor_obs .061 #ActaC _refine_ls_wR_factor_all .068 #ActaC _refine_ls_wR_factor_obs .062 #ActaC _refine_ls_goodness_of_fit_all 1.751 #ActaC _refine_ls_goodness_of_fit_obs 2.164 #ActaC _refine_ls_shift/esd_max .042 #ActaC _refine_ls_shift/esd_mean .005 #ActaC _refine_diff_density_min -1.572 #ActaC _refine_diff_density_max 1.688 #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 N12 2.207(7) . . ? Ag N22 2.332(7) . . ? Ag P 2.333(3) . . ? B N11 1.550(12) . . ? B N21 1.558(14) . . ? B N31 1.557(13) . . ? B N41 1.483(14) . . ? N11 N12 1.352(9) . . ? N11 C15 1.343(14) . . ? N12 C13 1.330(11) . . ? C13 C131 1.470(13) . . ? C13 C14 1.365(16) . . ? C131 H131a .952(10) . . ? C131 H131b .946(10) . . ? C131 H131c .949(10) . . ? C14 C15 1.359(12) . . ? C14 H14 .954(11) . . ? C15 H15 .965(10) . . ? N21 N22 1.338(12) . . ? N21 C25 1.347(13) . . ? N22 C23 1.354(13) . . ? C23 C231 1.477(16) . . ? C23 C24 1.400(15) . . ? C231 H231a .955(11) . . ? C231 H231b .933(10) . . ? C231 H231c .953(10) . . ? C24 C25 1.330(17) . . ? C24 H24 .950(10) . . ? C25 H25 .949(11) . . ? N31 N32 1.349(11) . . ? N31 C35 1.361(14) . . ? N32 C33 1.341(13) . . ? C33 C331 1.465(15) . . ? C33 C34 1.363(15) . . ? C331 H331a .933(12) . . ? C331 H331b .953(9) . . ? C331 H331c .947(11) . . ? C34 C35 1.372(14) . . ? C34 H34 .955(10) . . ? C35 H35 .956(10) . . ? N41 N42 1.376(12) . . ? N41 C45 1.339(11) . . ? N42 C43 1.310(13) . . ? C43 C431 1.509(17) . . ? C43 C44 1.364(16) . . ? C431 H431a .933(13) . . ? C431 H431b .959(10) . . ? C431 H431c .956(10) . . ? C44 C45 1.365(18) . . ? C44 H44 .944(10) . . ? C45 H45 .952(12) . . ? P C111 1.815(9) . . ? P C211 1.867(8) . . ? P C311 1.845(9) . . ? C111 C112 1.515(12) . . ? C111 C116 1.533(14) . . ? C111 H111 .964(9) . . ? C112 C113 1.506(16) . . ? C112 H112a .948(10) . . ? C112 H112e .951(10) . . ? C113 C114 1.507(18) . . ? C113 H113a .945(11) . . ? C113 H113e .959(10) . . ? C114 C115 1.492(16) . . ? C114 H114a .947(12) . . ? C114 H114e .949(12) . . ? C115 C116 1.507(14) . . ? C115 H115a .947(12) . . ? C115 H115e .944(11) . . ? C116 H116a .951(10) . . ? C116 H116e .956(9) . . ? C211 C212 1.506(13) . . ? C211 C216 1.534(14) . . ? C211 H211 .959(8) . . ? C212 C213 1.544(13) . . ? C212 H212a .947(10) . . ? C212 H212e .960(11) . . ? C213 C214 1.507(18) . . ? C213 H213a .944(11) . . ? C213 H213e .949(11) . . ? C214 C215 1.487(17) . . ? C214 H214a .945(12) . . ? C214 H214e .951(9) . . ? C215 C216 1.541(13) . . ? C215 H215a .956(12) . . ? C215 H215e .943(13) . . ? C216 H216a .944(9) . . ? C216 H216e .960(10) . . ? C311 C312 1.510(12) . . ? C311 C316 1.524(13) . . ? C311 H311 .953(10) . . ? C312 C313 1.529(15) . . ? C312 H312a .943(11) . . ? C312 H312e .949(10) . . ? C313 C314 1.50(2) . . ? C313 H313a .936(15) . . ? C313 H313e .940(12) . . ? C314 C315 1.50(2) . . ? C314 H314a .934(18) . . ? C314 H314e .947(12) . . ? C315 C316 1.536(14) . . ? C315 H315a .931(14) . . ? C315 H315e .950(12) . . ? C316 H316a .949(11) . . ? C316 H316e .946(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 B 3.284(12) . . ? Ag N11 3.094(8) . . ? Ag C13 3.273(10) . . ? Ag C131 3.641(10) . . ? Ag N21 3.190(8) . . ? Ag C23 3.429(10) . . ? Ag C231 3.765(11) . . ? Ag N31 3.036(7) . . ? Ag N32 3.467(8) . . ? Ag C33 4.044(9) . . ? Ag C34 4.075(8) . . ? Ag C35 3.463(9) . . ? Ag C111 3.472(10) . . ? Ag C112 3.499(10) . . ? Ag C113 4.178(11) . 3_766 ? Ag C211 3.426(9) . . ? Ag C212 3.681(11) . . ? Ag C311 3.483(9) . . ? Ag C312 3.759(10) . . ? Ag C316 3.816(9) . . ? Ag H131b 3.443(2) . . ? Ag H131c 3.5671(16) . . ? Ag H231b 3.1665(15) . . ? Ag H35 3.757(2) . . ? Ag H111 3.755(4) . . ? Ag H112a 3.634(3) . . ? Ag H112e 2.920(3) . . ? Ag H113e 3.2903(15) . 3_766 ? Ag H211 3.452(2) . . ? Ag H212e 3.088(2) . . ? Ag H312a 3.1724(10) . . ? Ag H316a 3.2495(11) . . ? B N12 2.535(11) . . ? B C15 2.621(16) . . ? B N22 2.503(14) . . ? B C25 2.643(15) . . ? B N32 2.551(13) . . ? B C35 2.607(16) . . ? B N42 2.504(15) . . ? B C45 2.545(14) . . ? B H15 2.930(12) . . ? B H25 2.937(11) . . ? B H35 2.905(12) . . ? B H45 2.836(9) . . ? N11 C13 2.160(10) . . ? N11 C14 2.191(12) . . ? N11 N21 2.544(10) . . ? N11 N22 3.081(11) . . ? N11 N31 2.532(10) . . ? N11 N32 2.939(10) . . ? N11 N41 2.499(9) . . ? N11 N42 3.087(10) . . ? N11 H15 2.063(8) . . ? N12 C131 2.442(11) . . ? N12 C14 2.203(14) . . ? N12 C15 2.189(13) . . ? N12 N21 3.116(10) . . ? N12 N22 3.063(10) . . ? N12 N31 3.024(9) . . ? N12 N32 3.240(9) . . ? N12 H131b 2.667(6) . . ? N12 H131c 2.712(6) . . ? C13 C15 2.176(13) . . ? C13 H131a 1.990(8) . . ? C13 H131b 1.997(9) . . ? C13 H131c 2.000(9) . . ? C13 H14 2.084(11) . . ? C131 C14 2.559(15) . . ? C131 H14 2.891(12) . . ? C14 H131a 2.637(10) . . ? C14 H15 2.076(9) . . ? C15 N41 2.963(12) . . ? C15 N42 3.106(12) . . ? C15 H14 2.076(10) . . ? N21 C23 2.157(13) . . ? N21 C24 2.185(13) . . ? N21 N31 2.497(10) . . ? N21 C35 2.924(12) . . ? N21 N41 2.496(11) . . ? N21 N42 3.067(13) . . ? N21 H25 2.044(8) . . ? N21 H35 2.735(7) . . ? N22 C231 2.451(14) . . ? N22 C24 2.240(12) . . ? N22 C25 2.195(13) . . ? N22 N31 2.939(10) . . ? N22 C35 3.124(11) . . ? N22 P 4.200(8) . . ? N22 H231b 2.488(9) . . ? N22 H35 2.885(7) . . ? N22 H113e 2.690(7) . 3_766 ? C23 C25 2.176(16) . . ? C23 H231a 1.991(11) . . ? C23 H231b 1.997(11) . . ? C23 H231c 1.997(10) . . ? C23 H24 2.112(10) . . ? C23 H113e 2.953(9) . 3_766 ? C231 C24 2.621(17) . . ? C231 H24 2.966(11) . . ? C24 H231a 2.898(14) . . ? C24 H231c 2.845(13) . . ? C24 H25 2.034(13) . . ? C25 N41 2.975(14) . . ? C25 N42 3.111(16) . . ? C25 H24 2.051(11) . . ? N31 C33 2.151(13) . . ? N31 C34 2.188(13) . . ? N31 N41 2.488(12) . . ? N31 C45 2.880(14) . . ? N31 H35 2.080(8) . . ? N31 H45 2.628(8) . . ? N32 C331 2.446(14) . . ? N32 C34 2.218(13) . . ? N32 C35 2.225(13) . . ? N32 N41 3.261(11) . . ? N32 C45 3.384(15) . . ? N32 C116 3.398(13) . 4_554 ? N32 H331b 2.974(7) . . ? N32 H331c 2.476(8) . . ? N32 H45 2.942(8) . . ? N32 H116e 2.773(8) . 4_554 ? C33 C35 2.196(14) . . ? C33 H331a 1.975(11) . . ? C33 H331b 1.980(9) . . ? C33 H331c 1.979(11) . . ? C33 H34 2.078(11) . . ? C331 C34 2.548(16) . . ? C331 H34 2.870(12) . . ? C34 H331a 2.743(11) . . ? C34 H331b 2.857(10) . . ? C34 H35 2.089(10) . . ? C34 H44 2.906(9) . 3_665 ? C35 N41 3.355(14) . . ? C35 H34 2.087(10) . . ? N41 C43 2.140(14) . . ? N41 C44 2.193(13) . . ? N41 H15 2.768(8) . . ? N41 H25 2.777(8) . . ? N41 H45 2.040(7) . . ? N42 C431 2.457(14) . . ? N42 C44 2.218(12) . . ? N42 C45 2.211(13) . . ? N42 H15 2.617(8) . . ? N42 H25 2.620(9) . . ? N42 H431a 2.898(10) . . ? N42 H431c 2.559(9) . . ? C43 C45 2.164(17) . . ? C43 H431a 2.024(13) . . ? C43 H431b 2.032(11) . . ? C43 H431c 2.036(11) . . ? C43 H44 2.078(10) . . ? C431 C44 2.570(18) . . ? C431 H44 2.879(12) . . ? C44 H431a 2.962(13) . . ? C44 H431b 2.712(14) . . ? C44 H45 2.839(12) . 3_665 ? C44 H45 2.078(13) . . ? C45 H44 2.080(12) . . ? C45 H45 2.993(9) . 3_665 ? P C112 2.788(9) . . ? P C113 4.139(11) . . ? P C115 4.205(12) . . ? P C116 2.883(10) . . ? P C212 2.783(10) . . ? P C213 4.190(10) . . ? P C215 4.233(11) . . ? P C216 2.877(11) . . ? P C312 2.755(10) . . ? P C313 4.165(12) . . ? P C315 4.168(11) . . ? P C316 2.768(10) . . ? P H231b 3.804(2) . . ? P H111 2.210(3) . . ? P H112a 3.001(3) . . ? P H112e 2.842(2) . . ? P H116a 3.082(4) . . ? P H116e 3.004(4) . . ? P H211 2.306(2) . . ? P H212a 2.949(3) . . ? P H212e 2.863(2) . . ? P H216a 3.034(3) . . ? P H216e 3.001(3) . . ? P H311 2.328(2) . . ? P H312a 2.814(3) . . ? P H312e 2.921(2) . . ? P H316a 2.840(3) . . ? P H316e 2.935(2) . . ? C111 C113 2.503(13) . . ? C111 C114 2.949(13) . . ? C111 C115 2.513(15) . . ? C111 C211 2.953(10) . . ? C111 C212 3.373(12) . . ? C111 C311 3.002(12) . . ? C111 H112a 2.027(9) . . ? C111 H112e 2.032(9) . . ? C111 H113a 2.727(8) . . ? C111 H115a 2.733(10) . . ? C111 H116a 2.048(8) . . ? C111 H116e 2.057(10) . . ? C111 H212a 2.981(8) . . ? C112 C114 2.507(16) . . ? C112 C115 2.903(17) . . ? C112 C116 2.502(15) . . ? C112 H111 2.052(9) . . ? C112 H113a 2.020(11) . . ? C112 H113e 2.019(9) . . ? C112 H114a 2.749(10) . . ? C112 H116a 2.731(11) . . ? C113 C115 2.480(17) . . ? C113 C116 2.919(14) . . ? C113 H111 2.680(9) . . ? C113 H112a 2.025(13) . . ? C113 H112e 2.025(13) . . ? C113 H114a 2.024(11) . . ? C113 H114e 2.020(13) . . ? C113 H115a 2.705(12) . . ? C114 C116 2.516(14) . . ? C114 H112a 2.726(13) . . ? C114 H113a 2.030(12) . . ? C114 H113e 2.028(13) . . ? C114 H115a 1.996(12) . . ? C114 H115e 1.992(13) . . ? C114 H116a 2.767(12) . . ? C115 H111 2.636(11) . . ? C115 H113a 2.732(12) . . ? C115 H114a 2.012(11) . . ? C115 H114e 2.011(10) . . ? C115 H116a 2.033(12) . . ? C115 H116e 2.028(10) . . ? C116 C311 3.309(14) . . ? C116 H111 1.981(10) . . ? C116 H112a 2.706(11) . . ? C116 H114a 2.766(8) . . ? C116 H115a 2.018(10) . . ? C116 H115e 2.019(10) . . ? C116 H311 2.990(10) . . ? C211 C213 2.519(13) . . ? C211 C214 2.927(14) . . ? C211 C215 2.506(14) . . ? C211 C311 2.949(12) . . ? C211 C312 3.277(14) . . ? C211 H111 2.739(7) . . ? C211 H212a 2.030(9) . . ? C211 H212e 2.036(9) . . ? C211 H213a 2.727(7) . . ? C211 H215a 2.697(8) . . ? C211 H216a 2.051(9) . . ? C211 H216e 2.059(9) . . ? C211 H312e 2.856(9) . . ? C212 C214 2.500(16) . . ? C212 C215 2.906(16) . . ? C212 C216 2.501(14) . . ? C212 H111 2.780(9) . . ? C212 H211 2.046(10) . . ? C212 H213a 2.056(9) . . ? C212 H213e 2.057(10) . . ? C212 H214a 2.704(12) . . ? C212 H216a 2.716(11) . . ? C213 C215 2.475(16) . . ? C213 C216 2.949(14) . . ? C213 H211 2.698(11) . . ? C213 H212a 2.062(9) . . ? C213 H212e 2.059(11) . . ? C213 H214a 2.030(12) . . ? C213 H214e 2.024(11) . . ? C213 H215a 2.659(11) . . ? C214 C216 2.509(15) . . ? C214 H212a 2.717(10) . . ? C214 H213a 2.030(13) . . ? C214 H213e 2.025(13) . . ? C214 H215a 2.003(13) . . ? C214 H215e 2.001(13) . . ? C214 H216a 2.735(10) . . ? C215 H211 2.637(13) . . ? C215 H213a 2.690(12) . . ? C215 H214a 2.000(12) . . ? C215 H214e 2.005(11) . . ? C215 H216a 2.070(9) . . ? C215 H216e 2.071(11) . . ? C216 C311 3.352(14) . . ? C216 H116e 2.916(8) . . ? C216 H211 2.006(11) . . ? C216 H212a 2.709(10) . . ? C216 H214a 2.697(10) . . ? C216 H215a 2.061(8) . . ? C216 H215e 2.056(10) . . ? C216 H311 2.998(10) . . ? C311 C313 2.535(14) . . ? C311 C314 2.956(17) . . ? C311 C315 2.528(14) . . ? C311 H216e 2.904(10) . . ? C311 H312a 2.019(9) . . ? C311 H312e 2.022(8) . . ? C311 H313a 2.764(8) . . ? C311 H315a 2.750(8) . . ? C311 H316a 2.039(9) . . ? C311 H316e 2.040(8) . . ? C312 C314 2.516(17) . . ? C312 C315 2.919(14) . . ? C312 C316 2.504(12) . . ? C312 H211 2.882(10) . . ? C312 H311 2.023(11) . . ? C312 H313a 2.031(10) . . ? C312 H313e 2.026(10) . . ? C312 H314a 2.747(11) . . ? C312 H316a 2.737(9) . . ? C313 C315 2.485(16) . . ? C313 C316 2.936(15) . . ? C313 H311 2.760(13) . . ? C313 H312a 2.039(11) . . ? C313 H312e 2.028(13) . . ? C313 H314a 2.018(16) . . ? C313 H314e 2.006(13) . . ? C313 H315a 2.697(12) . . ? C314 C316 2.519(17) . . ? C314 H312a 2.751(13) . . ? C314 H313a 2.014(17) . . ? C314 H313e 2.001(14) . . ? C314 H315a 2.005(17) . . ? C314 H315e 1.993(14) . . ? C314 H316a 2.746(12) . . ? C315 H311 2.746(13) . . ? C315 H313a 2.707(11) . . ? C315 H314a 2.015(15) . . ? C315 H314e 2.005(12) . . ? C315 H316a 2.057(11) . . ? C315 H316e 2.039(12) . . ? C316 H311 2.040(11) . . ? C316 H312a 2.735(9) . . ? C316 H314a 2.736(11) . . ? C316 H315a 2.048(9) . . ? C316 H315e 2.047(10) . . ? H131a H131b 1.5532(9) . . ? H131a H131c 1.5530(9) . . ? H131a H25 2.5532(10) . 2_745 ? H131b H131c 1.5513(4) . . ? H131c H316a 2.4032(16) . . ? H14 H15 2.4938(10) . . ? H231a H231b 1.5529(5) . . ? H231a H231c 1.5527(11) . . ? H231a H331b 2.5923(13) . 2_655 ? H231b H231c 1.5512(4) . . ? H231b H112e 2.3376(7) . . ? H24 H25 2.459(2) . . ? H25 H215a 2.3506(7) . 2_655 ? H331a H331b 1.5517(16) . . ? H331a H331c 1.5517(9) . . ? H331b H331c 1.5513(9) . . ? H331c H116e 2.5446(15) . 4_554 ? H34 H35 2.5132(8) . . ? H431a H431b 1.5527(7) . . ? H431a H431c 1.5527(9) . . ? H431b H431c 1.5514(10) . . ? H44 H45 2.5093(18) . . ? H44 H45 2.3287(16) . 3_665 ? H111 H112e 2.3449(14) . . ? H111 H113a 2.5586(11) . . ? H111 H115a 2.505(3) . . ? H111 H116e 2.2374(7) . . ? H111 H212a 2.1956(11) . . ? H112a H112e 1.5513(4) . . ? H112a H113e 2.2693(11) . . ? H112a H116a 2.5936(10) . . ? H112e H113a 2.268(2) . . ? H112e H113e 2.322(2) . . ? H113a H113e 1.5513(10) . . ? H113a H114e 2.2594(18) . . ? H113e H114a 2.2602(8) . . ? H113e H114e 2.3471(18) . . ? H114a H114e 1.5515(5) . . ? H114a H115e 2.2288(14) . . ? H114e H115a 2.2248(14) . . ? H114e H115e 2.3152(7) . . ? H115a H115e 1.5513(4) . . ? H115a H116e 2.2629(11) . . ? H115e H116a 2.269(2) . . ? H115e H116e 2.338(2) . . ? H116a H116e 1.5512(10) . . ? H116a H316e 2.3028(16) . . ? H116e H216a 2.2376(13) . . ? H211 H212e 2.3422(6) . . ? H211 H213a 2.5640(10) . . ? H211 H215a 2.4726(16) . . ? H211 H216e 2.2690(15) . . ? H211 H312e 2.3176(5) . . ? H212a H212e 1.5514(17) . . ? H212a H213e 2.3147(12) . . ? H212a H214a 2.4567(10) . 3_666 ? H212a H214a 2.5797(17) . . ? H212a H216a 2.5838(7) . . ? H212e H213a 2.3148(15) . . ? H212e H213e 2.3586(15) . . ? H213a H213e 1.5514(8) . . ? H213a H214e 2.2891(14) . . ? H213a H215a 2.5267(6) . . ? H213e H214a 2.2883(14) . . ? H213e H214e 2.3292(8) . . ? H214a H214e 1.5514(11) . . ? H214a H215e 2.2633(6) . . ? H214a H216a 2.5850(10) . . ? H214e H215a 2.2618(6) . . ? H214e H215e 2.2869(6) . . ? H215a H215e 1.5514(16) . . ? H215a H216e 2.3379(12) . . ? H215e H216a 2.3434(15) . . ? H215e H216e 2.3704(15) . . ? H216a H216e 1.5513(8) . . ? H216e H311 2.3961(15) . . ? H311 H312e 2.254(2) . . ? H311 H316e 2.2851(16) . . ? H312a H312e 1.5514(9) . . ? H312a H313e 2.2548(6) . . ? H312e H313a 2.2551(5) . . ? H312e H313e 2.3393(7) . . ? H313a H313e 1.5512(16) . . ? H313a H314e 2.2347(13) . . ? H313a H315a 2.5881(16) . . ? H313e H314a 2.2359(15) . . ? H313e H314e 2.3190(11) . . ? H314a H314e 1.5514(4) . . ? H314a H315e 2.229(2) . . ? H314e H315a 2.228(2) . . ? H314e H315e 2.2991(11) . . ? H315a H315e 1.5512(9) . . ? H315a H316e 2.2923(6) . . ? H315e H316a 2.2944(5) . . ? H315e H316e 2.3566(7) . . ? H316a H316e 1.5514(16) . . ? 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 N12 Ag N22 84.9(3) . . . ? N12 Ag P 146.67(19) . . . ? N22 Ag P 128.4(2) . . . ? N11 B N21 109.9(6) . . . ? N11 B N31 109.2(7) . . . ? N11 B N41 111.0(9) . . . ? N21 B N31 106.6(8) . . . ? N21 B N41 110.3(8) . . . ? N31 B N41 109.9(7) . . . ? B N11 N12 121.6(8) . . . ? B N11 C15 129.8(8) . . . ? N12 N11 C15 108.6(6) . . . ? Ag N12 N11 118.8(5) . . . ? Ag N12 C13 133.9(6) . . . ? N11 N12 C13 107.3(7) . . . ? N12 C13 C131 121.3(9) . . . ? N12 C13 C14 109.7(7) . . . ? C131 C13 C14 129.0(9) . . . ? C13 C131 H131a 108.6(10) . . . ? C13 C131 H131b 109.6(9) . . . ? C13 C131 H131c 109.6(7) . . . ? H131a C131 H131b 109.8(8) . . . ? H131a C131 H131c 109.5(10) . . . ? H131b C131 H131c 109.8(11) . . . ? C13 C14 C15 106.1(9) . . . ? C13 C14 H14 127.1(9) . . . ? C15 C14 H14 126.8(11) . . . ? N11 C15 C14 108.4(9) . . . ? N11 C15 H15 125.9(9) . . . ? C14 C15 H15 125.7(11) . . . ? B N21 N22 119.4(7) . . . ? B N21 C25 130.8(8) . . . ? N22 N21 C25 109.7(8) . . . ? Ag N22 N21 118.2(6) . . . ? Ag N22 C23 135.3(7) . . . ? N21 N22 C23 106.5(7) . . . ? N22 C23 C231 119.9(9) . . . ? N22 C23 C24 108.8(9) . . . ? C231 C23 C24 131.3(10) . . . ? C23 C231 H231a 108.0(8) . . . ? C23 C231 H231b 109.9(10) . . . ? C23 C231 H231c 108.7(10) . . . ? H231a C231 H231b 110.6(12) . . . ? H231a C231 H231c 109.0(11) . . . ? H231b C231 H231c 110.7(9) . . . ? C23 C24 C25 105.6(9) . . . ? C23 C24 H24 126.9(13) . . . ? C25 C24 H24 127.4(12) . . . ? N21 C25 C24 109.4(10) . . . ? N21 C25 H25 125.0(11) . . . ? C24 C25 H25 125.6(11) . . . ? B N31 N32 122.6(8) . . . ? B N31 C35 126.5(8) . . . ? N32 N31 C35 110.4(7) . . . ? N31 N32 C33 106.2(8) . . . ? N32 C33 C331 121.2(10) . . . ? N32 C33 C34 110.2(9) . . . ? C331 C33 C34 128.6(10) . . . ? C33 C331 H331a 108.9(10) . . . ? C33 C331 H331b 108.1(10) . . . ? C33 C331 H331c 108.4(10) . . . ? H331a C331 H331b 110.7(11) . . . ? H331a C331 H331c 111.2(11) . . . ? H331b C331 H331c 109.5(11) . . . ? C33 C34 C35 106.8(9) . . . ? C33 C34 H34 126.6(10) . . . ? C35 C34 H34 126.6(11) . . . ? N31 C35 C34 106.4(9) . . . ? N31 C35 H35 126.9(10) . . . ? C34 C35 H35 126.7(11) . . . ? B N41 N42 122.2(7) . . . ? B N41 C45 128.7(9) . . . ? N42 N41 C45 109.0(8) . . . ? N41 N42 C43 105.6(8) . . . ? N42 C43 C431 121.1(9) . . . ? N42 C43 C44 112.0(10) . . . ? C431 C43 C44 126.8(9) . . . ? C43 C431 H431a 109.7(10) . . . ? C43 C431 H431b 108.8(11) . . . ? C43 C431 H431c 109.3(10) . . . ? H431a C431 H431b 110.3(11) . . . ? H431a C431 H431c 110.5(12) . . . ? H431b C431 H431c 108.2(10) . . . ? C43 C44 C45 105.0(9) . . . ? C43 C44 H44 127.4(13) . . . ? C45 C44 H44 127.6(13) . . . ? N41 C45 C44 108.4(10) . . . ? N41 C45 H45 124.9(11) . . . ? C44 C45 H45 126.6(10) . . . ? Ag P C111 113.1(3) . . . ? Ag P C211 108.8(3) . . . ? Ag P C311 112.4(3) . . . ? C111 P C211 106.6(4) . . . ? C111 P C311 110.2(4) . . . ? C211 P C311 105.2(4) . . . ? P C111 C112 113.4(7) . . . ? P C111 C116 118.6(6) . . . ? P C111 H111 100.8(5) . . . ? C112 C111 C116 110.3(7) . . . ? C112 C111 H111 109.7(8) . . . ? C116 C111 H111 102.6(9) . . . ? C111 C112 C113 111.9(9) . . . ? C111 C112 H112a 108.5(9) . . . ? C111 C112 H112e 108.8(7) . . . ? C113 C112 H112a 109.1(8) . . . ? C113 C112 H112e 108.9(9) . . . ? H112a C112 H112e 109.6(11) . . . ? C112 C113 C114 112.6(9) . . . ? C112 C113 H113a 108.9(9) . . . ? C112 C113 H113e 108.0(11) . . . ? C114 C113 H113a 109.6(12) . . . ? C114 C113 H113e 108.6(9) . . . ? H113a C113 H113e 109.1(11) . . . ? C113 C114 C115 111.5(8) . . . ? C113 C114 H114a 109.0(11) . . . ? C113 C114 H114e 108.5(12) . . . ? C115 C114 H114a 109.1(11) . . . ? C115 C114 H114e 108.8(12) . . . ? H114a C114 H114e 109.8(10) . . . ? C114 C115 C116 114.0(10) . . . ? C114 C115 H115a 107.7(10) . . . ? C114 C115 H115e 107.6(9) . . . ? C116 C115 H115a 108.4(8) . . . ? C116 C115 H115e 108.8(10) . . . ? H115a C115 H115e 110.3(13) . . . ? C111 C116 C115 111.5(8) . . . ? C111 C116 H116a 108.8(9) . . . ? C111 C116 H116e 109.3(7) . . . ? C115 C116 H116a 109.5(8) . . . ? C115 C116 H116e 108.8(10) . . . ? H116a C116 H116e 108.9(10) . . . ? P C211 C212 110.8(6) . . . ? P C211 C216 115.2(5) . . . ? P C211 H211 104.8(7) . . . ? C212 C211 C216 110.7(8) . . . ? C212 C211 H211 110.2(7) . . . ? C216 C211 H211 104.8(7) . . . ? C211 C212 C213 111.4(8) . . . ? C211 C212 H212a 109.6(8) . . . ? C211 C212 H212e 109.3(10) . . . ? C213 C212 H212a 109.4(10) . . . ? C213 C212 H212e 108.4(8) . . . ? H212a C212 H212e 108.8(9) . . . ? C212 C213 C214 110.1(8) . . . ? C212 C213 H213a 109.1(10) . . . ? C212 C213 H213e 108.9(9) . . . ? C214 C213 H213a 109.7(9) . . . ? C214 C213 H213e 109.0(11) . . . ? H213a C213 H213e 110.1(10) . . . ? C213 C214 C215 111.5(10) . . . ? C213 C214 H214a 109.6(10) . . . ? C213 C214 H214e 108.7(10) . . . ? C215 C214 H214a 108.6(11) . . . ? C215 C214 H214e 108.6(10) . . . ? H214a C214 H214e 109.8(13) . . . ? C214 C215 C216 111.9(8) . . . ? C214 C215 H215a 108.2(10) . . . ? C214 C215 H215e 108.8(11) . . . ? C216 C215 H215a 109.0(11) . . . ? C216 C215 H215e 109.4(9) . . . ? H215a C215 H215e 109.5(10) . . . ? C211 C216 C215 109.2(8) . . . ? C211 C216 H216a 109.4(8) . . . ? C211 C216 H216e 109.1(9) . . . ? C215 C216 H216a 110.5(10) . . . ? C215 C216 H216e 109.6(8) . . . ? H216a C216 H216e 109.1(9) . . . ? P C311 C312 110.0(6) . . . ? P C311 C316 110.1(6) . . . ? P C311 H311 108.4(7) . . . ? C312 C311 C316 111.3(8) . . . ? C312 C311 H311 108.3(8) . . . ? C316 C311 H311 108.7(7) . . . ? C311 C312 C313 113.1(8) . . . ? C311 C312 H312a 108.6(8) . . . ? C311 C312 H312e 108.5(10) . . . ? C313 C312 H312a 108.9(11) . . . ? C313 C312 H312e 107.6(9) . . . ? H312a C312 H312e 110.2(9) . . . ? C312 C313 C314 112.1(10) . . . ? C312 C313 H313a 108.6(13) . . . ? C312 C313 H313e 107.9(10) . . . ? C314 C313 H313a 109.0(11) . . . ? C314 C313 H313e 107.7(14) . . . ? H313a C313 H313e 111.5(12) . . . ? C313 C314 C315 111.5(13) . . . ? C313 C314 H314a 109.5(12) . . . ? C313 C314 H314e 107.7(12) . . . ? C315 C314 H314a 109.4(12) . . . ? C315 C314 H314e 107.7(12) . . . ? H314a C314 H314e 111.1(17) . . . ? C314 C315 C316 112.0(9) . . . ? C314 C315 H315a 108.7(10) . . . ? C314 C315 H315e 106.6(13) . . . ? C316 C315 H315a 109.8(12) . . . ? C316 C315 H315e 108.6(9) . . . ? H315a C315 H315e 111.1(11) . . . ? C311 C316 C315 111.4(8) . . . ? C311 C316 H316a 108.8(8) . . . ? C311 C316 H316e 109.1(10) . . . ? C315 C316 H316a 109.5(11) . . . ? C315 C316 H316e 108.1(9) . . . ? H316a C316 H316e 109.8(9) . . . ? 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 15 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min -22 _reflns_limit_l_max 21 _reflns_number_total 6422 #ActaC _reflns_number_observed 3585 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .837 _reflns_d_resolution_low 12.185 _publ_requested_journal 'J.Chem.Soc., Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr. C. Pettinari Universita digli Studi di Camerino Dip.Scienze Chimiche via S. Agostino 1 62032 Camerino MC Italy ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax 39737637345 #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?