# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1972 ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-11-01 _audit_update_record ? #============================================================================== # (Publishing Staff 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 ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal ? _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_bbtp # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C42 H38 Ag1 B1 N4 P2' _chemical_formula_moiety ? _chemical_formula_weight 779.42 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 13.154(2) _cell_length_b 14.724(2) _cell_length_c 19.690(3) _cell_angle_alpha 90.00000 _cell_angle_beta 94.93(2) _cell_angle_gamma 90.00000 _cell_volume 3799.4(10) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.363 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8 _cell_measurement_theta_min 17.9 _cell_measurement_theta_max 18.4 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .65 _exptl_crystal_description prism _exptl_crystal_size_max 0.98 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min .26 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .81 _exptl_absorpt_correction_T_max .85 _diffrn_reflns_number 11068 _reflns_number_total 11068 _reflns_Friedel_coverage ? _reflns_number_gt 7326 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 30.0 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 8 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .0457 _refine_ls_wR_factor_ref .0477 _refine_ls_goodness_of_fit_ref 1.761 _refine_ls_number_reflns 7326 _refine_ls_number_parameters 604 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall #<< use NfA code _refine_ls_shift/su_max .0279 _refine_diff_density_min -.89 _refine_diff_density_max .89 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 168 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 152 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 16 .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 _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .74307(2) .45707(2) .261320(10) .04048(14) Uani ? ? 1.00000 ? ? B .6642(4) .5577(3) .1053(2) .053(3) Uani ? ? 1.00000 ? ? N11 .5953(2) .4774(2) .12384(15) .0482(17) Uani ? ? 1.00000 ? ? N12 .6278(2) .4140(2) .17083(16) .055(2) Uani ? ? 1.00000 ? ? C13 .5507(4) .3552(3) .1727(2) .069(3) Uani ? ? 1.00000 ? ? C14 .4712(4) .3788(4) .1275(3) .077(3) Uani ? ? 1.00000 ? ? C15 .5005(3) .4554(4) .0971(2) .063(3) Uani ? ? 1.00000 ? ? N21 .6752(2) .6277(2) .16344(15) .0438(16) Uani ? ? 1.00000 ? ? N22 .7271(2) .6094(2) .22447(15) .0477(17) Uani ? ? 1.00000 ? ? C23 .7256(3) .6854(3) .2608(2) .055(2) Uani ? ? 1.00000 ? ? C24 .6747(3) .7542(3) .2241(2) .059(3) Uani ? ? 1.00000 ? ? C25 .6440(3) .7143(3) .1639(2) .056(2) Uani ? ? 1.00000 ? ? P1 .92029(6) .40987(6) .27567(4) .0378(4) Uani ? ? 1.00000 ? ? C111 .9485(2) .3024(2) .31859(17) .0397(17) Uani ? ? 1.00000 ? ? C112 .8690(3) .2540(3) .3411(3) .069(3) Uani ? ? 1.00000 ? ? C113 .8845(4) .1722(3) .3750(3) .085(3) Uani ? ? 1.00000 ? ? C114 .9821(4) .1376(3) .3860(2) .062(3) Uani ? ? 1.00000 ? ? C115 1.0615(3) .1847(3) .3643(2) .057(2) Uani ? ? 1.00000 ? ? C116 1.0455(3) .2660(3) .3304(2) .052(2) Uani ? ? 1.00000 ? ? C121 .9853(3) .4047(2) .19754(17) .0417(18) Uani ? ? 1.00000 ? ? C122 .9265(3) .3934(3) .1367(2) .053(2) Uani ? ? 1.00000 ? ? C123 .9711(4) .3863(3) .0759(2) .072(3) Uani ? ? 1.00000 ? ? C124 1.0753(5) .3900(4) .0751(3) .078(3) Uani ? ? 1.00000 ? ? C125 1.1352(4) .4020(4) .1352(3) .078(3) Uani ? ? 1.00000 ? ? C126 1.0913(3) .4106(3) .1963(2) .057(2) Uani ? ? 1.00000 ? ? C131 .9920(2) .4941(2) .32801(17) .0385(17) Uani ? ? 1.00000 ? ? C132 .9925(3) .5820(3) .3034(2) .058(2) Uani ? ? 1.00000 ? ? C133 1.0345(4) .6522(3) .3423(3) .069(3) Uani ? ? 1.00000 ? ? C134 1.0776(3) .6353(3) .4073(2) .060(3) Uani ? ? 1.00000 ? ? C135 1.0778(3) .5489(3) .4324(2) .060(2) Uani ? ? 1.00000 ? ? C136 1.0355(3) .4785(3) .3934(2) .050(2) Uani ? ? 1.00000 ? ? P2 .63410(6) .46858(6) .35923(4) .0385(4) Uani ? ? 1.00000 ? ? C211 .4988(2) .4913(3) .33590(18) .0435(19) Uani ? ? 1.00000 ? ? C212 .4743(3) .5472(3) .2804(2) .065(3) Uani ? ? 1.00000 ? ? C213 .3742(4) .5727(4) .2633(3) .081(3) Uani ? ? 1.00000 ? ? C214 .2979(3) .5399(4) .3009(3) .077(3) Uani ? ? 1.00000 ? ? C215 .3208(3) .4832(4) .3541(3) .069(3) Uani ? ? 1.00000 ? ? C216 .4222(3) .4580(3) .3730(2) .053(2) Uani ? ? 1.00000 ? ? C221 .6716(2) .5645(2) .41426(16) .0378(17) Uani ? ? 1.00000 ? ? C222 .7750(3) .5838(3) .4281(2) .048(2) Uani ? ? 1.00000 ? ? C223 .8069(3) .6564(3) .4677(2) .057(2) Uani ? ? 1.00000 ? ? C224 .7373(3) .7134(3) .4940(2) .056(2) Uani ? ? 1.00000 ? ? C225 .6337(3) .6968(3) .4805(2) .056(2) Uani ? ? 1.00000 ? ? C226 .6016(3) .6226(3) .44105(19) .048(2) Uani ? ? 1.00000 ? ? C231 .6339(2) .3715(2) .41664(18) .0419(18) Uani ? ? 1.00000 ? ? C232 .6125(3) .2864(3) .3888(2) .057(3) Uani ? ? 1.00000 ? ? C233 .6155(4) .2096(3) .4284(3) .069(3) Uani ? ? 1.00000 ? ? C234 .6414(3) .2161(4) .4976(3) .070(3) Uani ? ? 1.00000 ? ? C235 .6624(3) .2996(4) .5265(3) .067(3) Uani ? ? 1.00000 ? ? C236 .6592(3) .3762(3) .4862(2) .052(2) Uani ? ? 1.00000 ? ? H1 .737(3) .530(2) .0962(16) .042(9) Uiso ? ? 1.00000 ? ? H2 .627(3) .592(3) .062(2) .075(13) Uiso ? ? 1.00000 ? ? H13 .558(3) .304(3) .199(2) .064(13) Uiso ? ? 1.00000 ? ? H14 .431(4) .347(3) .122(2) .082(18) Uiso ? ? 1.00000 ? ? H15 .475(4) .493(3) .060(2) .102(18) Uiso ? ? 1.00000 ? ? H23 .756(3) .684(3) .3084(19) .062(12) Uiso ? ? 1.00000 ? ? H24 .652(3) .811(3) .241(2) .078(14) Uiso ? ? 1.00000 ? ? H25 .609(3) .732(3) .1252(19) .060(12) Uiso ? ? 1.00000 ? ? H112 .803(3) .276(3) .334(2) .086(15) Uiso ? ? 1.00000 ? ? H113 .829(4) .135(3) .392(2) .106(18) Uiso ? ? 1.00000 ? ? H114 .991(3) .079(3) .408(2) .071(13) Uiso ? ? 1.00000 ? ? H115 1.119(3) .162(3) .369(2) .083(16) Uiso ? ? 1.00000 ? ? H116 1.091(3) .300(3) .3172(19) .058(12) Uiso ? ? 1.00000 ? ? H122 .849(3) .387(3) .138(2) .093(15) Uiso ? ? 1.00000 ? ? H123 .931(3) .375(3) .032(2) .082(15) Uiso ? ? 1.00000 ? ? H124 1.107(3) .382(3) .036(2) .082(14) Uiso ? ? 1.00000 ? ? H125 1.208(4) .411(4) .136(3) .13(2) Uiso ? ? 1.00000 ? ? H126 1.131(3) .426(2) .2384(18) .046(10) Uiso ? ? 1.00000 ? ? H132 .977(3) .593(3) .260(2) .069(13) Uiso ? ? 1.00000 ? ? H133 1.038(3) .710(3) .324(2) .073(14) Uiso ? ? 1.00000 ? ? H134 1.101(3) .686(3) .433(2) .064(12) Uiso ? ? 1.00000 ? ? H135 1.108(3) .532(2) .4768(19) .054(11) Uiso ? ? 1.00000 ? ? H136 1.026(3) .421(3) .4093(19) .060(12) Uiso ? ? 1.00000 ? ? H212 .518(4) .565(3) .253(2) .086(17) Uiso ? ? 1.00000 ? ? H213 .362(3) .611(3) .227(2) .071(14) Uiso ? ? 1.00000 ? ? H214 .238(4) .563(3) .286(2) .092(16) Uiso ? ? 1.00000 ? ? H215 .273(3) .459(3) .382(2) .070(13) Uiso ? ? 1.00000 ? ? H216 .442(3) .416(2) .4140(19) .057(11) Uiso ? ? 1.00000 ? ? H222 .817(3) .542(2) .4112(19) .056(12) Uiso ? ? 1.00000 ? ? H223 .871(3) .669(3) .474(2) .065(13) Uiso ? ? 1.00000 ? ? H224 .755(3) .768(3) .5210(19) .066(12) Uiso ? ? 1.00000 ? ? H225 .572(3) .737(3) .4971(19) .071(12) Uiso ? ? 1.00000 ? ? H226 .530(3) .614(2) .4313(17) .050(10) Uiso ? ? 1.00000 ? ? H232 .605(3) .281(3) .346(2) .073(15) Uiso ? ? 1.00000 ? ? H233 .602(3) .154(3) .410(2) .069(14) Uiso ? ? 1.00000 ? ? H234 .644(3) .161(3) .521(2) .068(13) Uiso ? ? 1.00000 ? ? H235 .679(3) .305(3) .576(2) .085(15) Uiso ? ? 1.00000 ? ? H236 .667(3) .430(2) .5044(18) .048(11) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .03088(13) .04697(16) .04335(15) .00510(12) .00178(9) .00308(13) B .054(3) .061(3) .044(2) .002(2) .004(2) .005(2) N11 .0447(17) .056(2) .0429(17) .0034(14) -.0049(13) -.0035(14) N12 .055(2) .057(2) .052(2) -.0095(17) -.0036(16) -.0008(16) C13 .085(3) .062(3) .060(3) -.023(3) .001(2) -.004(2) C14 .056(3) .089(4) .085(4) -.023(3) .002(3) -.029(3) C15 .046(2) .080(3) .061(3) .004(2) -.007(2) -.020(3) N21 .0328(15) .0514(19) .0468(17) .0016(13) .0014(12) .0099(14) N22 .0479(17) .0470(18) .0464(18) -.0010(14) -.0057(14) .0083(14) C23 .060(3) .051(2) .053(2) -.004(2) -.001(2) .006(2) C24 .065(3) .049(3) .064(3) .007(2) .008(2) .003(2) C25 .052(2) .058(3) .058(3) .010(2) .002(2) .016(2) P1 .0304(4) .0417(5) .0416(5) .0054(4) .0036(3) .0017(4) C111 .0349(17) .044(2) .0409(18) .0049(15) .0039(14) -.0000(15) C112 .043(2) .064(3) .101(4) .010(2) .016(2) .027(3) C113 .067(3) .071(3) .120(4) .007(3) .030(3) .042(3) C114 .079(3) .048(3) .061(3) .014(2) .008(2) .013(2) C115 .058(3) .054(3) .057(3) .020(2) -.002(2) -.002(2) C116 .040(2) .052(2) .065(3) .0074(18) .0059(19) .005(2) C121 .043(2) .041(2) .0412(19) .0083(15) .0082(15) .0024(15) C122 .057(2) .053(2) .048(2) .004(2) .0058(19) -.0012(18) C123 .102(4) .070(3) .045(3) .011(3) .011(3) -.003(2) C124 .101(4) .082(4) .057(3) .030(3) .036(3) .004(3) C125 .062(3) .090(4) .086(4) .020(3) .032(3) .010(3) C126 .040(2) .078(3) .056(2) .009(2) .0125(19) .004(2) C131 .0290(15) .045(2) .0420(19) .0068(14) .0066(13) -.0000(16) C132 .071(3) .055(3) .047(2) -.001(2) -.002(2) .005(2) C133 .085(3) .047(3) .071(3) -.012(2) -.003(3) .002(2) C134 .047(2) .057(3) .076(3) -.005(2) -.003(2) -.014(2) C135 .052(2) .070(3) .054(2) .007(2) -.0102(19) -.006(2) C136 .049(2) .047(2) .052(2) .0049(18) -.0031(17) .0028(18) P2 .0299(4) .0469(5) .0393(5) .0005(4) .0063(3) -.0012(4) C211 .0323(17) .054(2) .044(2) .0010(16) .0023(14) -.0086(17) C212 .041(2) .094(4) .059(3) .008(2) .006(2) .013(3) C213 .052(3) .106(4) .081(4) .022(3) -.014(2) .010(3) C214 .035(2) .094(4) .100(4) .012(3) -.009(2) -.025(3) C215 .032(2) .081(3) .095(4) -.010(2) .016(2) -.023(3) C216 .0332(18) .066(3) .062(2) -.0063(19) .0087(17) -.011(2) C221 .0333(16) .0415(19) .0387(17) -.0001(14) .0040(14) .0024(14) C222 .0352(19) .058(2) .051(2) .0044(18) .0045(16) .0002(19) C223 .041(2) .069(3) .059(3) -.009(2) -.0035(19) -.003(2) C224 .059(3) .052(2) .056(2) -.007(2) .003(2) -.008(2) C225 .054(2) .055(2) .060(3) .003(2) .009(2) -.009(2) C226 .0357(19) .057(2) .053(2) .0020(18) .0067(17) -.0082(19) C231 .0286(16) .047(2) .051(2) -.0009(15) .0099(15) .0016(17) C232 .056(2) .057(3) .059(3) -.007(2) .013(2) -.001(2) C233 .065(3) .052(3) .093(4) -.012(2) .023(3) .003(3) C234 .052(3) .069(3) .093(4) .001(2) .020(2) .032(3) C235 .058(3) .082(4) .060(3) -.007(2) .003(2) .020(3) C236 .049(2) .059(3) .048(2) -.005(2) .0045(17) .005(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag N12 . . 2.326(3) ? Ag N22 . . 2.360(3) ? Ag P1 . . 2.4257(9) ? Ag P2 . . 2.5050(9) ? B N11 . . 1.552(6) ? B N21 . . 1.539(6) ? B H1 . . 1.07(3) ? B H2 . . 1.08(4) ? N11 N12 . . 1.356(4) ? N11 C15 . . 1.350(5) ? N12 C13 . . 1.337(6) ? C13 C14 . . 1.359(7) ? C13 H13 . . .92(4) ? C14 C15 . . 1.348(8) ? C14 H14 . . .70(5) ? C15 H15 . . .96(5) ? N21 N22 . . 1.357(4) ? N21 C25 . . 1.340(5) ? N22 C23 . . 1.330(5) ? C23 C24 . . 1.383(6) ? C23 H23 . . .99(4) ? C24 C25 . . 1.353(6) ? C24 H24 . . .96(4) ? C25 H25 . . .90(4) ? P1 C111 . . 1.817(3) ? P1 C121 . . 1.825(4) ? P1 C131 . . 1.822(3) ? C111 C112 . . 1.370(6) ? C111 C116 . . 1.385(5) ? C112 C113 . . 1.384(7) ? C112 H112 . . .92(4) ? C113 C114 . . 1.382(7) ? C113 H113 . . .98(5) ? C114 C115 . . 1.353(7) ? C114 H114 . . .96(4) ? C115 C116 . . 1.378(6) ? C115 H115 . . .83(4) ? C116 H116 . . .84(4) ? C121 C122 . . 1.379(5) ? C121 C126 . . 1.398(5) ? C122 C123 . . 1.383(7) ? C122 H122 . . 1.03(4) ? C123 C124 . . 1.372(8) ? C123 H123 . . .98(4) ? C124 C125 . . 1.375(7) ? C124 H124 . . .92(5) ? C125 C126 . . 1.386(7) ? C125 H125 . . .97(6) ? C126 H126 . . .97(3) ? C131 C132 . . 1.383(6) ? C131 C136 . . 1.382(5) ? C132 C133 . . 1.374(6) ? C132 H132 . . .88(4) ? C133 C134 . . 1.377(7) ? C133 H133 . . .93(4) ? C134 C135 . . 1.365(7) ? C134 H134 . . .94(4) ? C135 C136 . . 1.380(6) ? C135 H135 . . .96(4) ? C136 H136 . . .92(4) ? P2 C211 . . 1.830(3) ? P2 C221 . . 1.822(3) ? P2 C231 . . 1.823(4) ? C211 C212 . . 1.384(6) ? C211 C216 . . 1.385(5) ? C212 C213 . . 1.383(6) ? C212 H212 . . .85(5) ? C213 C214 . . 1.384(8) ? C213 H213 . . .92(4) ? C214 C215 . . 1.354(8) ? C214 H214 . . .89(5) ? C215 C216 . . 1.404(5) ? C215 H215 . . .94(4) ? C216 H216 . . 1.03(4) ? C221 C222 . . 1.393(5) ? C221 C226 . . 1.393(5) ? C222 C223 . . 1.367(6) ? C222 H222 . . .90(4) ? C223 C224 . . 1.375(6) ? C223 H223 . . .86(4) ? C224 C225 . . 1.388(6) ? C224 H224 . . .98(4) ? C225 C226 . . 1.385(6) ? C225 H225 . . 1.08(4) ? C226 H226 . . .95(3) ? C231 C232 . . 1.386(6) ? C231 C236 . . 1.383(5) ? C232 C233 . . 1.373(7) ? C232 H232 . . .84(4) ? C233 C234 . . 1.379(8) ? C233 H233 . . .91(4) ? C234 C235 . . 1.373(7) ? C234 H234 . . .93(4) ? C235 C236 . . 1.377(7) ? C235 H235 . . .98(4) ? C236 H236 . . .87(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published N12 Ag N22 . . . 89.33(11) ? N12 Ag P1 . . . 124.61(8) ? N12 Ag P2 . . . 103.26(8) ? N22 Ag P1 . . . 111.55(8) ? N22 Ag P2 . . . 97.50(8) ? P1 Ag P2 . . . 122.51(3) ? N11 B N21 . . . 110.8(3) ? N11 B H1 . . . 107.5(17) ? N11 B H2 . . . 108(2) ? N21 B H1 . . . 110.4(17) ? N21 B H2 . . . 107(2) ? H1 B H2 . . . 113(3) ? B N11 N12 . . . 121.9(3) ? B N11 C15 . . . 128.9(3) ? N12 N11 C15 . . . 109.1(3) ? Ag N12 N11 . . . 118.8(2) ? Ag N12 C13 . . . 127.0(3) ? N11 N12 C13 . . . 105.6(3) ? N12 C13 C14 . . . 111.0(4) ? N12 C13 H13 . . . 120(2) ? C14 C13 H13 . . . 128(2) ? C13 C14 C15 . . . 105.7(5) ? C13 C14 H14 . . . 117(4) ? C15 C14 H14 . . . 136(4) ? N11 C15 C14 . . . 108.5(4) ? N11 C15 H15 . . . 114(3) ? C14 C15 H15 . . . 137(3) ? B N21 N22 . . . 122.3(3) ? B N21 C25 . . . 129.3(3) ? N22 N21 C25 . . . 108.4(3) ? Ag N22 N21 . . . 119.1(2) ? Ag N22 C23 . . . 129.8(3) ? N21 N22 C23 . . . 106.2(3) ? N22 C23 C24 . . . 111.4(4) ? N22 C23 H23 . . . 118(2) ? C24 C23 H23 . . . 130(2) ? C23 C24 C25 . . . 103.6(4) ? C23 C24 H24 . . . 128(2) ? C25 C24 H24 . . . 127(2) ? N21 C25 C24 . . . 110.5(4) ? N21 C25 H25 . . . 114(2) ? C24 C25 H25 . . . 135(2) ? Ag P1 C111 . . . 117.35(11) ? Ag P1 C121 . . . 115.42(11) ? Ag P1 C131 . . . 108.44(11) ? C111 P1 C121 . . . 105.29(16) ? C111 P1 C131 . . . 104.73(15) ? C121 P1 C131 . . . 104.36(16) ? P1 C111 C112 . . . 118.2(3) ? P1 C111 C116 . . . 124.3(3) ? C112 C111 C116 . . . 117.5(4) ? C111 C112 C113 . . . 121.6(4) ? C111 C112 H112 . . . 120(3) ? C113 C112 H112 . . . 118(3) ? C112 C113 C114 . . . 119.5(5) ? C112 C113 H113 . . . 124(3) ? C114 C113 H113 . . . 116(3) ? C113 C114 C115 . . . 119.6(4) ? C113 C114 H114 . . . 118(2) ? C115 C114 H114 . . . 122(2) ? C114 C115 C116 . . . 120.6(4) ? C114 C115 H115 . . . 119(3) ? C116 C115 H115 . . . 120(3) ? C111 C116 C115 . . . 121.2(4) ? C111 C116 H116 . . . 113(3) ? C115 C116 H116 . . . 126(3) ? P1 C121 C122 . . . 117.9(3) ? P1 C121 C126 . . . 123.5(3) ? C122 C121 C126 . . . 118.6(4) ? C121 C122 C123 . . . 120.9(4) ? C121 C122 H122 . . . 118(2) ? C123 C122 H122 . . . 121(2) ? C122 C123 C124 . . . 120.3(4) ? C122 C123 H123 . . . 123(3) ? C124 C123 H123 . . . 117(3) ? C123 C124 C125 . . . 119.7(5) ? C123 C124 H124 . . . 122(3) ? C125 C124 H124 . . . 118(3) ? C124 C125 C126 . . . 120.5(5) ? C124 C125 H125 . . . 122(3) ? C126 C125 H125 . . . 117(3) ? C121 C126 C125 . . . 120.0(4) ? C121 C126 H126 . . . 118(2) ? C125 C126 H126 . . . 122(2) ? P1 C131 C132 . . . 117.2(3) ? P1 C131 C136 . . . 124.5(3) ? C132 C131 C136 . . . 117.9(3) ? C131 C132 C133 . . . 121.5(4) ? C131 C132 H132 . . . 120(3) ? C133 C132 H132 . . . 117(3) ? C132 C133 C134 . . . 119.8(4) ? C132 C133 H133 . . . 120(2) ? C134 C133 H133 . . . 120(2) ? C133 C134 C135 . . . 119.5(4) ? C133 C134 H134 . . . 117(2) ? C135 C134 H134 . . . 123(2) ? C134 C135 C136 . . . 120.7(4) ? C134 C135 H135 . . . 124(2) ? C136 C135 H135 . . . 115(2) ? C131 C136 C135 . . . 120.6(4) ? C131 C136 H136 . . . 115(2) ? C135 C136 H136 . . . 124(2) ? Ag P2 C211 . . . 115.31(12) ? Ag P2 C221 . . . 111.49(11) ? Ag P2 C231 . . . 117.09(12) ? C211 P2 C221 . . . 102.44(16) ? C211 P2 C231 . . . 104.26(16) ? C221 P2 C231 . . . 104.70(15) ? P2 C211 C212 . . . 117.5(3) ? P2 C211 C216 . . . 122.6(3) ? C212 C211 C216 . . . 119.8(3) ? C211 C212 C213 . . . 120.4(4) ? C211 C212 H212 . . . 123(3) ? C213 C212 H212 . . . 116(3) ? C212 C213 C214 . . . 119.6(5) ? C212 C213 H213 . . . 117(3) ? C214 C213 H213 . . . 123(3) ? C213 C214 C215 . . . 120.4(4) ? C213 C214 H214 . . . 111(3) ? C215 C214 H214 . . . 129(3) ? C214 C215 C216 . . . 120.8(4) ? C214 C215 H215 . . . 125(2) ? C216 C215 H215 . . . 115(2) ? C211 C216 C215 . . . 119.0(4) ? C211 C216 H216 . . . 118(2) ? C215 C216 H216 . . . 123(2) ? P2 C221 C222 . . . 119.0(3) ? P2 C221 C226 . . . 123.1(2) ? C222 C221 C226 . . . 117.8(3) ? C221 C222 C223 . . . 121.2(4) ? C221 C222 H222 . . . 114(2) ? C223 C222 H222 . . . 125(2) ? C222 C223 C224 . . . 120.7(4) ? C222 C223 H223 . . . 120(3) ? C224 C223 H223 . . . 119(3) ? C223 C224 C225 . . . 119.7(4) ? C223 C224 H224 . . . 125(2) ? C225 C224 H224 . . . 116(2) ? C224 C225 C226 . . . 119.5(4) ? C224 C225 H225 . . . 127(2) ? C226 C225 H225 . . . 114(2) ? C221 C226 C225 . . . 121.1(3) ? C221 C226 H226 . . . 121(2) ? C225 C226 H226 . . . 118(2) ? P2 C231 C232 . . . 118.3(3) ? P2 C231 C236 . . . 124.2(3) ? C232 C231 C236 . . . 117.4(4) ? C231 C232 C233 . . . 121.7(4) ? C231 C232 H232 . . . 119(3) ? C233 C232 H232 . . . 119(3) ? C232 C233 C234 . . . 119.8(5) ? C232 C233 H233 . . . 122(3) ? C234 C233 H233 . . . 119(3) ? C233 C234 C235 . . . 119.7(5) ? C233 C234 H234 . . . 115(2) ? C235 C234 H234 . . . 126(2) ? C234 C235 C236 . . . 119.9(5) ? C234 C235 H235 . . . 121(3) ? C236 C235 H235 . . . 119(3) ? C231 C236 C235 . . . 121.5(4) ? C231 C236 H236 . . . 117(2) ? C235 C236 H236 . . . 121(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ag B 3.488(5) . . ? Ag N11 3.208(3) . . ? Ag C13 3.308(5) . . ? Ag N21 3.244(3) . . ? Ag C23 3.370(4) . . ? Ag C111 3.638(3) . . ? Ag C112 3.702(5) . . ? Ag C121 3.608(4) . . ? Ag C122 3.707(4) . . ? Ag C131 3.464(3) . . ? Ag C132 3.790(4) . . ? Ag C211 3.680(3) . . ? Ag C212 3.825(4) . . ? Ag C221 3.597(3) . . ? Ag C222 3.769(4) . . ? Ag C231 3.709(4) . . ? Ag C232 4.038(5) . . ? Ag H1 3.42(3) . . ? Ag H13 3.46(4) . . ? Ag H23 3.47(4) . . ? Ag H112 3.10(4) . . ? Ag H122 3.08(5) . . ? Ag H132 3.67(4) . . ? Ag H212 3.35(5) . . ? Ag H222 3.28(4) . . ? Ag H232 3.65(4) . . ? B N12 2.544(6) . . ? B C15 2.620(7) . . ? B N22 2.538(5) . . ? B C25 2.602(7) . . ? B H15 2.74(5) . . ? B H25 2.71(4) . . ? N11 C13 2.146(6) . . ? N11 C14 2.190(6) . . ? N11 N21 2.544(4) . . ? N11 N22 3.181(4) . . ? N11 H1 2.14(3) . . ? N11 H2 2.15(4) . . ? N11 H14 2.88(5) . . ? N11 H15 1.95(5) . . ? N11 H234 2.99(4) . '4 554' ? N12 C14 2.222(6) . . ? N12 C15 2.205(5) . . ? N12 N21 3.213(5) . . ? N12 N22 3.295(5) . . ? N12 P1 4.208(3) . . ? N12 P2 3.789(3) . . ? N12 H1 2.74(3) . . ? N12 H13 1.96(4) . . ? N12 H14 2.86(5) . . ? C13 C15 2.158(7) . . ? C13 P2 4.098(5) . . ? C13 H14 1.79(5) . . ? C14 H13 2.06(4) . . ? C14 H15 2.15(5) . . ? C15 H2 2.74(4) . . ? C15 H14 1.92(5) . . ? N21 C23 2.149(5) . . ? N21 C24 2.212(5) . . ? N21 H1 2.16(3) . . ? N21 H2 2.12(4) . . ? N21 H25 1.89(4) . . ? N21 H115 2.87(4) . '2 755' ? N21 H212 2.99(5) . . ? N22 C24 2.241(5) . . ? N22 C25 2.187(5) . . ? N22 P1 3.957(3) . . ? N22 P2 3.659(3) . . ? N22 H1 2.80(3) . . ? N22 H23 2.00(4) . . ? N22 H25 3.00(4) . . ? N22 H115 2.94(5) . '2 755' ? N22 H212 2.93(5) . . ? C23 C25 2.150(6) . . ? C23 P2 3.975(4) . . ? C23 H24 2.11(4) . . ? C24 H23 2.16(4) . . ? C24 H25 2.09(4) . . ? C25 H2 2.70(4) . . ? C25 H24 2.07(4) . . ? P1 C112 2.744(5) . . ? P1 C113 4.057(5) . . ? P1 C115 4.114(4) . . ? P1 C116 2.838(4) . . ? P1 C122 2.755(4) . . ? P1 C123 4.062(5) . . ? P1 C125 4.124(6) . . ? P1 C126 2.847(4) . . ? P1 C132 2.745(4) . . ? P1 C133 4.046(5) . . ? P1 C135 4.112(4) . . ? P1 C136 2.843(4) . . ? P1 P2 4.3233(13) . . ? P1 H112 2.81(4) . . ? P1 H116 2.83(4) . . ? P1 H122 2.81(4) . . ? P1 H126 2.94(4) . . ? P1 H132 2.82(4) . . ? P1 H133 3.60(4) . '2 745' ? P1 H136 2.88(4) . . ? P1 H222 3.66(4) . . ? C111 C113 2.405(6) . . ? C111 C114 2.783(6) . . ? C111 C115 2.406(5) . . ? C111 C121 2.895(5) . . ? C111 C131 2.882(5) . . ? C111 C136 3.148(5) . . ? C111 H112 2.00(4) . . ? C111 H116 1.88(4) . . ? C111 H136 2.64(4) . . ? C112 C114 2.390(6) . . ? C112 C115 2.731(6) . . ? C112 C116 2.356(6) . . ? C112 H113 2.10(5) . . ? C113 C115 2.363(7) . . ? C113 C116 2.737(7) . . ? C113 H112 1.99(4) . . ? C113 H114 2.02(4) . . ? C114 C116 2.372(6) . . ? C114 H113 2.02(5) . . ? C114 H115 1.90(4) . . ? C115 H114 2.04(4) . . ? C115 H116 2.00(4) . . ? C115 H132 2.80(4) . '2 745' ? C116 C121 3.358(5) . . ? C116 C136 3.372(6) . . ? C116 H115 1.94(4) . . ? C116 H136 2.78(4) . . ? C121 C123 2.402(6) . . ? C121 C124 2.783(7) . . ? C121 C125 2.411(7) . . ? C121 C131 2.881(5) . . ? C121 C132 3.337(6) . . ? C121 H122 2.07(4) . . ? C121 H126 2.04(3) . . ? C121 H133 2.91(4) . '2 745' ? C122 C124 2.389(7) . . ? C122 C125 2.751(7) . . ? C122 C126 2.388(6) . . ? C122 H123 2.08(4) . . ? C122 H133 2.84(4) . '2 745' ? C123 C125 2.375(7) . . ? C123 C126 2.758(6) . . ? C123 H114 2.90(4) . '2 755' ? C123 H122 2.10(5) . . ? C123 H124 2.02(4) . . ? C124 C126 2.397(7) . . ? C124 H114 2.95(4) . '2 755' ? C124 H123 2.02(4) . . ? C124 H125 2.06(5) . . ? C125 H124 1.99(4) . . ? C125 H126 2.07(4) . . ? C126 C131 3.244(6) . . ? C126 H116 2.88(4) . . ? C126 H125 2.02(6) . . ? C131 C133 2.406(6) . . ? C131 C134 2.780(6) . . ? C131 C135 2.399(5) . . ? C131 H126 2.83(4) . . ? C131 H132 1.97(4) . . ? C131 H136 1.95(4) . . ? C132 C134 2.379(6) . . ? C132 C135 2.732(6) . . ? C132 C136 2.368(6) . . ? C132 H133 2.00(4) . . ? C133 C135 2.369(7) . . ? C133 C136 2.748(6) . . ? C133 H132 1.94(4) . . ? C133 H134 1.98(4) . . ? C134 C136 2.386(6) . . ? C134 H133 2.01(4) . . ? C134 H135 2.07(4) . . ? C135 H134 2.04(4) . . ? C135 H136 2.04(4) . . ? C136 H135 1.99(4) . . ? P2 C212 2.758(4) . . ? P2 C213 4.062(5) . . ? P2 C215 4.119(4) . . ? P2 C216 2.828(4) . . ? P2 C222 2.779(4) . . ? P2 C223 4.066(4) . . ? P2 C225 4.122(4) . . ? P2 C226 2.835(4) . . ? P2 C232 2.764(5) . . ? P2 C233 4.064(5) . . ? P2 C235 4.119(5) . . ? P2 C236 2.840(4) . . ? P2 H23 3.73(4) . . ? P2 H112 3.67(4) . . ? P2 H212 2.86(5) . . ? P2 H216 2.93(4) . . ? P2 H222 2.75(4) . . ? P2 H226 2.96(3) . . ? P2 H232 2.80(4) . . ? P2 H236 2.91(4) . . ? C211 C213 2.401(6) . . ? C211 C214 2.767(5) . . ? C211 C215 2.402(5) . . ? C211 C221 2.847(4) . . ? C211 C226 3.061(5) . . ? C211 C231 2.883(5) . . ? C211 H212 1.99(5) . . ? C211 H216 2.08(4) . . ? C211 H226 2.61(3) . . ? C212 C214 2.392(6) . . ? C212 C215 2.753(7) . . ? C212 C216 2.395(6) . . ? C212 H213 1.98(4) . . ? C213 C215 2.375(8) . . ? C213 C216 2.772(7) . . ? C213 H212 1.92(5) . . ? C213 H214 1.89(5) . . ? C214 C216 2.397(6) . . ? C214 H126 2.94(3) . '1 455' ? C214 H213 2.03(4) . . ? C214 H215 2.04(4) . . ? C215 H214 2.03(5) . . ? C215 H216 2.14(3) . . ? C216 C231 3.115(5) . . ? C216 H215 1.99(4) . . ? C216 H226 2.88(3) . . ? C221 C223 2.404(5) . . ? C221 C224 2.790(5) . . ? C221 C225 2.420(5) . . ? C221 C231 2.886(5) . . ? C221 C236 3.124(6) . . ? C221 H222 1.94(4) . . ? C221 H226 2.05(3) . . ? C221 H236 2.66(4) . . ? C222 C224 2.383(6) . . ? C222 C225 2.760(6) . . ? C222 C226 2.386(5) . . ? C222 H23 2.78(4) . . ? C222 H135 2.87(3) . '3 766' ? C222 H223 1.95(4) . . ? C223 C225 2.388(6) . . ? C223 C226 2.751(5) . . ? C223 H222 2.02(4) . . ? C223 H224 2.09(4) . . ? C224 C226 2.396(6) . . ? C224 H223 1.95(4) . . ? C224 H225 2.21(4) . . ? C225 H216 2.91(4) . '3 666' ? C225 H224 2.01(4) . . ? C225 H226 2.01(3) . . ? C226 H225 2.07(4) . . ? C231 C233 2.409(6) . . ? C231 C234 2.785(6) . . ? C231 C235 2.408(6) . . ? C231 H216 2.60(4) . . ? C231 H232 1.94(4) . . ? C231 H236 1.95(4) . . ? C232 C234 2.380(7) . . ? C232 C235 2.741(7) . . ? C232 C236 2.365(6) . . ? C232 H112 2.82(4) . . ? C232 H233 2.01(4) . . ? C233 C235 2.379(7) . . ? C233 C236 2.743(7) . . ? C233 H232 1.92(4) . . ? C233 H234 1.96(4) . . ? C234 C236 2.381(7) . . ? C234 H225 2.90(4) . '3 666' ? C234 H233 1.98(4) . . ? C234 H235 2.05(4) . . ? C235 H234 2.05(4) . . ? C235 H236 1.97(4) . . ? C236 H235 2.05(4) . . ? H1 H2 1.80(5) . . ? H2 H15 2.47(6) . . ? H2 H25 2.44(5) . . ? H13 H14 2.25(6) . . ? H14 H15 2.56(7) . . ? H15 H15 2.50(7) . '3 665' ? H24 H25 2.57(5) . . ? H25 H225 2.57(5) . '4 564' ? H112 H113 2.37(6) . . ? H113 H114 2.28(6) . . ? H114 H115 2.27(6) . . ? H115 H116 2.30(6) . . ? H116 H126 2.50(5) . . ? H122 H123 2.44(6) . . ? H123 H124 2.31(6) . . ? H124 H125 2.33(7) . . ? H125 H126 2.34(7) . . ? H126 H214 2.59(6) . '1 655' ? H132 H133 2.24(6) . . ? H133 H134 2.27(5) . . ? H134 H135 2.42(5) . . ? H135 H136 2.31(5) . . ? H135 H222 2.58(5) . '3 766' ? H212 H213 2.18(6) . . ? H213 H214 2.20(6) . . ? H214 H215 2.45(6) . . ? H215 H216 2.35(5) . . ? H222 H223 2.32(5) . . ? H223 H224 2.35(5) . . ? H224 H225 2.46(5) . . ? H225 H226 2.27(5) . . ? H232 H233 2.26(6) . . ? H233 H234 2.20(5) . . ? H234 H235 2.41(6) . . ? H235 H236 2.31(6) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1600 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 6 8 9 6 -8 9 -6 8 -9 -6 -8 -9 7 8 -10 -7 8 10 -7 -8 10 7 -8 -10 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 20 _reflns_limit_l_min -27 _reflns_limit_l_max 27 _reflns_number_observed ? _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min 1.2 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .069 _refine_ls_wR_factor_all .052 _refine_ls_goodness_of_fit_all 1.553 _refine_ls_shift/su_mean .00131 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_cp1g # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C24 H31 Ag1 B1 N4 P1' _chemical_formula_moiety ? _chemical_formula_weight 525.19 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M p_-1 _symmetry_space_group_name_Hall p_-1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 8.9390(10) _cell_length_b 13.815(2) _cell_length_c 20.376(3) _cell_angle_alpha 93.451(2) _cell_angle_beta 91.594(2) _cell_angle_gamma 96.641(2) _cell_volume 2493.3(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.399 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6270 _cell_measurement_theta_min 2 _cell_measurement_theta_max 27 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .89 _exptl_crystal_description plate _exptl_crystal_size_max .4 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .15 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .790 _exptl_absorpt_correction_T_max .895 _diffrn_reflns_number 28836 _reflns_number_total 12173 _reflns_Friedel_coverage 0 _reflns_number_gt 10257 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.16 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .030 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .044 _refine_ls_wR_factor_ref .062 _refine_ls_goodness_of_fit_ref 1.335 _refine_ls_number_reflns 10257 _refine_ls_number_parameters 559 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .024 _refine_diff_density_min -.567 _refine_diff_density_max 1.089 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 96 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 124 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 16 .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 _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 .16098(3) .12524(2) .223709(15) .02599(15) Uani ? ? 1.00000 ? ? B1 .4104(6) .0724(3) .3362(3) .028(2) Uani ? ? 1.00000 ? ? N111 .3835(4) -.0127(2) .28245(18) .0255(15) Uani ? ? 1.00000 ? ? N112 .2900(4) -.0049(3) .22791(17) .0260(16) Uani ? ? 1.00000 ? ? C113 .2877(5) -.0883(3) .1908(2) .032(2) Uani ? ? 1.00000 ? ? C1131 .1919(7) -.1065(4) .1292(3) .046(3) Uani ? ? 1.00000 ? ? C114 .3813(6) -.1490(3) .2195(3) .037(2) Uani ? ? 1.00000 ? ? C115 .4400(5) -.0999(3) .2765(2) .032(2) Uani ? ? 1.00000 ? ? C1151 .5490(6) -.1312(4) .3270(3) .046(3) Uani ? ? 1.00000 ? ? N121 .2601(4) .0871(3) .36988(17) .0276(16) Uani ? ? 1.00000 ? ? N122 .1468(4) .1198(3) .33400(17) .0261(16) Uani ? ? 1.00000 ? ? C123 .0283(6) .1229(4) .3733(2) .036(2) Uani ? ? 1.00000 ? ? C1231 -.1149(7) .1535(5) .3494(3) .057(3) Uani ? ? 1.00000 ? ? C124 .0677(6) .0954(4) .4357(2) .037(2) Uani ? ? 1.00000 ? ? C125 .2141(6) .0732(3) .4324(2) .035(2) Uani ? ? 1.00000 ? ? C1251 .3148(7) .0443(4) .4853(3) .044(3) Uani ? ? 1.00000 ? ? P1 .05560(12) .21016(8) .14029(5) .0239(4) Uani ? ? 1.00000 ? ? C11 .0464(5) .3409(3) .1580(2) .031(2) Uani ? ? 1.00000 ? ? C12 -.0398(6) .3604(3) .2203(3) .040(2) Uani ? ? 1.00000 ? ? C1111 .1481(4) .2018(3) .0618(2) .0254(18) Uani ? ? 1.00000 ? ? C1112 .2317(5) .2819(3) .0352(2) .031(2) Uani ? ? 1.00000 ? ? C1113 .3065(5) .2685(4) -.0228(2) .037(2) Uani ? ? 1.00000 ? ? C1114 .2975(5) .1791(4) -.0567(2) .037(2) Uani ? ? 1.00000 ? ? C1115 .2140(5) .0980(3) -.0310(2) .035(2) Uani ? ? 1.00000 ? ? C1116 .1397(5) .1109(3) .0275(2) .033(2) Uani ? ? 1.00000 ? ? C1121 -.1392(4) .1635(3) .1176(2) .0241(17) Uani ? ? 1.00000 ? ? C1122 -.2082(5) .1873(3) .0594(2) .030(2) Uani ? ? 1.00000 ? ? C1123 -.3593(5) .1532(4) .0449(3) .039(2) Uani ? ? 1.00000 ? ? C1124 -.4432(5) .0991(4) .0890(3) .042(2) Uani ? ? 1.00000 ? ? C1125 -.3758(6) .0765(4) .1471(3) .043(3) Uani ? ? 1.00000 ? ? C1126 -.2238(5) .1071(3) .1612(2) .034(2) Uani ? ? 1.00000 ? ? Ag2 .81482(3) .38754(2) .719118(15) .02605(15) Uani ? ? 1.00000 ? ? B2 .5828(5) .4316(3) .8370(2) .027(2) Uani ? ? 1.00000 ? ? N211 .5987(4) .5186(2) .79204(17) .0239(15) Uani ? ? 1.00000 ? ? N212 .6787(4) .5134(2) .73548(17) .0245(15) Uani ? ? 1.00000 ? ? C213 .6680(5) .5964(3) .7053(2) .0265(18) Uani ? ? 1.00000 ? ? C2131 .7391(6) .6134(4) .6412(2) .038(2) Uani ? ? 1.00000 ? ? C214 .5788(5) .6556(3) .7418(2) .029(2) Uani ? ? 1.00000 ? ? C215 .5374(5) .6048(3) .7960(2) .0257(18) Uani ? ? 1.00000 ? ? C2151 .4402(5) .6321(3) .8509(2) .034(2) Uani ? ? 1.00000 ? ? N221 .7382(4) .4177(3) .86890(17) .0261(16) Uani ? ? 1.00000 ? ? N222 .8490(4) .3914(2) .82886(16) .0241(15) Uani ? ? 1.00000 ? ? C223 .9708(5) .3824(3) .8680(2) .030(2) Uani ? ? 1.00000 ? ? C2231 1.1133(6) .3541(5) .8400(3) .046(3) Uani ? ? 1.00000 ? ? C224 .9361(5) .4015(3) .9339(2) .030(2) Uani ? ? 1.00000 ? ? C225 .7897(5) .4230(3) .9324(2) .0282(19) Uani ? ? 1.00000 ? ? C2251 .6934(6) .4462(4) .9891(2) .038(2) Uani ? ? 1.00000 ? ? P2 .90624(12) .30155(8) .62873(5) .0253(5) Uani ? ? 1.00000 ? ? C21 .8995(5) .1696(3) .6345(3) .036(2) Uani ? ? 1.00000 ? ? C22 .9959(6) .1441(4) .6919(3) .044(3) Uani ? ? 1.00000 ? ? C2111 .8157(5) .3166(3) .5488(2) .0269(18) Uani ? ? 1.00000 ? ? C2112 .7134(5) .2447(3) .5163(2) .035(2) Uani ? ? 1.00000 ? ? C2113 .6421(5) .2623(4) .4579(3) .041(2) Uani ? ? 1.00000 ? ? C2114 .6698(6) .3520(4) .4313(3) .042(2) Uani ? ? 1.00000 ? ? C2115 .7694(6) .4237(4) .4636(3) .042(2) Uani ? ? 1.00000 ? ? C2116 .8406(5) .4070(3) .5222(2) .036(2) Uani ? ? 1.00000 ? ? C2121 1.1057(4) .3370(3) .6144(2) .0250(18) Uani ? ? 1.00000 ? ? C2122 1.1727(5) .3009(3) .5583(2) .032(2) Uani ? ? 1.00000 ? ? C2123 1.3263(5) .3222(4) .5514(3) .042(2) Uani ? ? 1.00000 ? ? C2124 1.4138(5) .3788(4) .5997(3) .044(3) Uani ? ? 1.00000 ? ? C2125 1.3495(6) .4150(4) .6550(3) .044(3) Uani ? ? 1.00000 ? ? C2126 1.1941(5) .3942(3) .6622(2) .034(2) Uani ? ? 1.00000 ? ? H1a .48221 .05849 .36977 .03500 Uiso ? ? 1.00000 ? ? H1b .44788 .13245 .31738 .03500 Uiso ? ? 1.00000 ? ? H1131a .17280 -.04264 .11206 .07700 Uiso ? ? 1.00000 ? ? H1131b .23674 -.14365 .09637 .07700 Uiso ? ? 1.00000 ? ? H1131c .09412 -.14139 .13781 .07700 Uiso ? ? 1.00000 ? ? H114 .40300 -.21293 .20494 .04800 Uiso ? ? 1.00000 ? ? H1151a .50004 -.13308 .36905 .07400 Uiso ? ? 1.00000 ? ? H1151b .63604 -.08163 .33392 .07400 Uiso ? ? 1.00000 ? ? H1151c .58007 -.19059 .31545 .07400 Uiso ? ? 1.00000 ? ? H1231a -.13049 .20719 .37183 .09300 Uiso ? ? 1.00000 ? ? H1231b -.19639 .10182 .36031 .09300 Uiso ? ? 1.00000 ? ? H1231c -.11893 .15805 .30437 .09300 Uiso ? ? 1.00000 ? ? H124 .00094 .08632 .47253 .04800 Uiso ? ? 1.00000 ? ? H1251a .27599 .02935 .53184 .06400 Uiso ? ? 1.00000 ? ? H1251b .39170 .09919 .49283 .06400 Uiso ? ? 1.00000 ? ? H1251c .35755 -.01000 .46876 .06400 Uiso ? ? 1.00000 ? ? H11a .14872 .37088 .16520 .04200 Uiso ? ? 1.00000 ? ? H11b .00194 .36568 .12214 .04200 Uiso ? ? 1.00000 ? ? H12a -.04172 .42859 .22859 .05900 Uiso ? ? 1.00000 ? ? H12b .00543 .33477 .25763 .05900 Uiso ? ? 1.00000 ? ? H12c -.14135 .32959 .21457 .05900 Uiso ? ? 1.00000 ? ? H1112 .23403 .34624 .05498 .04200 Uiso ? ? 1.00000 ? ? H1113 .36752 .32215 -.03893 .05000 Uiso ? ? 1.00000 ? ? H1114 .34538 .17258 -.09886 .04800 Uiso ? ? 1.00000 ? ? H1115 .21544 .03435 -.05193 .04800 Uiso ? ? 1.00000 ? ? H1116 .07607 .05712 .04330 .04100 Uiso ? ? 1.00000 ? ? H1122 -.15339 .22901 .03078 .04100 Uiso ? ? 1.00000 ? ? H1123 -.40403 .16671 .00280 .04800 Uiso ? ? 1.00000 ? ? H1124 -.54816 .07679 .08019 .05100 Uiso ? ? 1.00000 ? ? H1125 -.43209 .04175 .18043 .06000 Uiso ? ? 1.00000 ? ? H1126 -.17718 .08950 .19973 .03700 Uiso ? ? 1.00000 ? ? H2a .51306 .44141 .86998 .03400 Uiso ? ? 1.00000 ? ? H2b .54614 .37189 .80984 .03400 Uiso ? ? 1.00000 ? ? H2131a .80634 .67548 .64104 .06300 Uiso ? ? 1.00000 ? ? H2131b .80148 .56426 .62914 .06300 Uiso ? ? 1.00000 ? ? H2131c .66602 .61695 .60721 .06300 Uiso ? ? 1.00000 ? ? H214 .55145 .71740 .73203 .03400 Uiso ? ? 1.00000 ? ? H2151a .35645 .58902 .85683 .05100 Uiso ? ? 1.00000 ? ? H2151b .49706 .63675 .89188 .05100 Uiso ? ? 1.00000 ? ? H2151c .40594 .69310 .84412 .05100 Uiso ? ? 1.00000 ? ? H2231a 1.10875 .33929 .79815 .07400 Uiso ? ? 1.00000 ? ? H2231b 1.18925 .41144 .84818 .07400 Uiso ? ? 1.00000 ? ? H2231c 1.14370 .30371 .86397 .07400 Uiso ? ? 1.00000 ? ? H224 1.00176 .40065 .97139 .04200 Uiso ? ? 1.00000 ? ? H2251a .62708 .37396 1.00000 .06100 Uiso ? ? 1.00000 ? ? H2251b .74927 .47413 1.02721 .06100 Uiso ? ? 1.00000 ? ? H2251c .62151 .49156 .97778 .06100 Uiso ? ? 1.00000 ? ? H22a .98709 .07182 .69224 .06400 Uiso ? ? 1.00000 ? ? H22b 1.09703 .16629 .68724 .06400 Uiso ? ? 1.00000 ? ? H22c .95949 .16713 .73193 .06400 Uiso ? ? 1.00000 ? ? H21a .93494 .14273 .59418 .04600 Uiso ? ? 1.00000 ? ? H21b .79740 .14357 .63887 .04600 Uiso ? ? 1.00000 ? ? H2112 .69552 .18248 .53553 .05000 Uiso ? ? 1.00000 ? ? H2113 .57598 .21037 .43684 .05500 Uiso ? ? 1.00000 ? ? H2114 .61962 .35997 .39176 .06300 Uiso ? ? 1.00000 ? ? H2115 .78850 .48489 .44347 .05800 Uiso ? ? 1.00000 ? ? H2116 .90272 .45720 .54565 .05300 Uiso ? ? 1.00000 ? ? H2122 1.11540 .25917 .52619 .04000 Uiso ? ? 1.00000 ? ? H2123 1.37160 .29472 .51426 .05100 Uiso ? ? 1.00000 ? ? H2124 1.52155 .39555 .59415 .05600 Uiso ? ? 1.00000 ? ? H2125 1.41096 .45504 .68940 .06000 Uiso ? ? 1.00000 ? ? H2126 1.14430 .41983 .69855 .04400 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 .02455(16) .02867(16) .02553(16) .00626(12) -.00094(12) .00293(12) B1 .029(2) .021(2) .035(2) .0049(18) -.003(2) .0048(19) N111 .0188(16) .0235(17) .0349(19) .0033(13) .0022(14) .0057(14) N112 .0238(17) .0271(17) .0276(17) .0050(14) .0034(14) .0017(14) C113 .035(2) .027(2) .034(2) -.0005(18) .0121(19) .0000(18) C1131 .061(3) .041(3) .034(3) -.003(2) .001(2) -.003(2) C114 .045(3) .022(2) .045(3) .0086(19) .016(2) .003(2) C115 .032(2) .021(2) .047(3) .0106(17) .013(2) .0104(19) C1151 .041(3) .041(3) .061(3) .020(2) .005(2) .011(2) N121 .0285(18) .0287(18) .0264(17) .0079(14) -.0017(14) .0010(14) N122 .0261(18) .0263(17) .0277(17) .0126(14) -.0017(14) -.0003(14) C123 .038(3) .037(2) .030(2) .003(2) .006(2) -.0072(19) C1231 .045(3) .084(5) .045(3) .022(3) .013(3) -.004(3) C124 .045(3) .035(2) .029(2) .000(2) .005(2) -.0057(19) C125 .052(3) .028(2) .023(2) -.003(2) -.004(2) .0010(17) C1251 .058(3) .035(3) .038(3) .002(2) -.010(2) .012(2) P1 .0214(5) .0230(5) .0270(5) .0021(4) -.0023(4) .0016(4) C11 .028(2) .024(2) .041(2) .0024(16) -.0078(19) .0004(18) C12 .038(3) .031(2) .048(3) .004(2) -.001(2) -.012(2) C1111 .0179(18) .030(2) .029(2) .0052(15) -.0030(15) .0057(17) C1112 .027(2) .034(2) .032(2) -.0015(17) -.0031(17) .0063(18) C1113 .028(2) .046(3) .037(2) .000(2) -.0005(19) .015(2) C1114 .023(2) .060(3) .030(2) .007(2) .0005(18) .006(2) C1115 .036(2) .034(2) .038(2) .011(2) .002(2) .001(2) C1116 .032(2) .032(2) .034(2) .0001(18) .0053(19) .0048(19) C1121 .023(2) .0222(18) .027(2) .0015(15) .0011(16) -.0010(15) C1122 .029(2) .031(2) .032(2) .0079(17) -.0025(18) .0016(18) C1123 .029(2) .045(3) .043(3) .011(2) -.009(2) -.011(2) C1124 .024(2) .042(3) .058(3) .004(2) .000(2) -.014(2) C1125 .027(2) .051(3) .049(3) -.003(2) .011(2) -.002(2) C1126 .031(2) .037(2) .032(2) -.0016(19) .0044(18) .0003(19) Ag2 .02466(16) .02803(16) .02605(16) .00632(12) .00509(12) -.00150(12) B2 .026(2) .023(2) .033(2) .0065(18) .003(2) .0046(19) N211 .0213(16) .0248(17) .0265(17) .0071(13) -.0002(13) -.0002(14) N212 .0248(17) .0224(16) .0261(17) .0030(13) -.0007(14) -.0004(13) C213 .025(2) .025(2) .029(2) .0016(16) -.0020(16) .0020(16) C2131 .039(3) .044(3) .032(2) .004(2) .001(2) .006(2) C214 .031(2) .023(2) .034(2) .0064(16) -.0032(18) .0023(17) C215 .023(2) .024(2) .030(2) .0057(15) -.0071(16) -.0021(16) C2151 .035(2) .032(2) .036(2) .0116(19) .003(2) -.0029(19) N221 .0280(18) .0266(17) .0249(17) .0067(14) .0034(14) .0029(14) N222 .0241(17) .0258(17) .0243(16) .0089(13) .0034(13) .0043(13) C223 .025(2) .038(2) .028(2) .0059(18) -.0000(17) .0069(18) C2231 .034(3) .072(4) .036(3) .023(3) .004(2) .013(3) C224 .027(2) .038(2) .025(2) .0015(18) -.0025(17) .0076(18) C225 .028(2) .031(2) .024(2) -.0012(17) .0009(16) .0043(17) C2251 .040(3) .045(3) .028(2) .006(2) .006(2) -.003(2) P2 .0227(5) .0224(5) .0305(5) .0010(4) .0091(4) -.0019(4) C21 .031(2) .024(2) .050(3) .0001(17) .013(2) -.003(2) C22 .043(3) .030(2) .063(3) .007(2) .017(3) .012(2) C2111 .021(2) .029(2) .029(2) .0025(16) .0048(16) -.0064(17) C2112 .028(2) .033(2) .039(2) -.0048(18) .0086(19) -.008(2) C2113 .027(2) .053(3) .039(3) -.002(2) .006(2) -.021(2) C2114 .029(2) .058(3) .039(3) .010(2) .001(2) -.009(2) C2115 .041(3) .037(3) .048(3) .008(2) -.005(2) .002(2) C2116 .032(2) .031(2) .043(3) -.0025(18) -.007(2) -.006(2) C2121 .0197(19) .0212(18) .034(2) .0008(15) .0063(16) .0028(16) C2122 .030(2) .029(2) .036(2) -.0013(17) .0090(19) -.0043(18) C2123 .029(2) .037(3) .062(3) .012(2) .018(2) .004(2) C2124 .020(2) .044(3) .070(4) .005(2) .003(2) .019(3) C2125 .032(3) .053(3) .045(3) -.009(2) -.011(2) .016(2) C2126 .033(2) .036(2) .032(2) -.0025(19) .0027(18) .0021(19) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag1 N112 . . 2.251(4) ? Ag1 N122 . . 2.260(4) ? Ag1 P1 . . 2.3578(12) ? B1 N111 . . 1.551(6) ? B1 N121 . . 1.553(6) ? B1 H1a . . .968(5) ? B1 H1b . . .964(5) ? N111 N112 . . 1.388(5) ? N111 C115 . . 1.359(6) ? N112 C113 . . 1.337(6) ? C113 C1131 . . 1.492(7) ? C113 C114 . . 1.392(7) ? C1131 H1131a . . 1.000(6) ? C1131 H1131b . . .945(6) ? C1131 H1131c . . .973(6) ? C114 C115 . . 1.368(7) ? C114 H114 . . .958(5) ? C115 C1151 . . 1.515(8) ? C1151 H1151a . . .973(6) ? C1151 H1151b . . .976(5) ? C1151 H1151c . . .916(6) ? N121 N122 . . 1.366(5) ? N121 C125 . . 1.366(6) ? N122 C123 . . 1.349(6) ? C123 C1231 . . 1.473(8) ? C123 C124 . . 1.396(7) ? C1231 H1231a . . .874(7) ? C1231 H1231b . . .998(6) ? C1231 H1231c . . .924(6) ? C124 C125 . . 1.380(8) ? C124 H124 . . .977(5) ? C125 C1251 . . 1.488(7) ? C1251 H1251a . . 1.042(5) ? C1251 H1251b . . .965(5) ? C1251 H1251c . . .930(5) ? P1 C11 . . 1.832(4) ? P1 C1111 . . 1.825(4) ? P1 C1121 . . 1.822(4) ? C11 C12 . . 1.530(7) ? C11 H11a . . .963(4) ? C11 H11b . . .924(5) ? C12 H12a . . .950(5) ? C12 H12b . . .957(5) ? C12 H12c . . .958(5) ? C1111 C1112 . . 1.407(6) ? C1111 C1116 . . 1.394(6) ? C1112 C1113 . . 1.387(7) ? C1112 H1112 . . .951(4) ? C1113 C1114 . . 1.371(7) ? C1113 H1113 . . .950(5) ? C1114 C1115 . . 1.408(7) ? C1114 H1114 . . .975(5) ? C1115 C1116 . . 1.393(7) ? C1115 H1115 . . .955(5) ? C1116 H1116 . . .959(5) ? C1121 C1122 . . 1.397(6) ? C1121 C1126 . . 1.397(6) ? C1122 C1123 . . 1.395(6) ? C1122 H1122 . . .950(4) ? C1123 C1124 . . 1.384(7) ? C1123 H1123 . . .974(5) ? C1124 C1125 . . 1.381(8) ? C1124 H1124 . . .962(5) ? C1125 C1126 . . 1.392(7) ? C1125 H1125 . . .974(5) ? C1126 H1126 . . .936(5) ? Ag2 N212 . . 2.249(4) ? Ag2 N222 . . 2.245(3) ? Ag2 P2 . . 2.3486(12) ? B2 N211 . . 1.550(6) ? B2 N221 . . 1.554(6) ? B2 H2a . . .944(5) ? B2 H2b . . .983(5) ? N211 N212 . . 1.375(5) ? N211 C215 . . 1.367(5) ? N212 C213 . . 1.344(6) ? C213 C2131 . . 1.489(7) ? C213 C214 . . 1.403(6) ? C2131 H2131a . . .989(5) ? C2131 H2131b . . .952(5) ? C2131 H2131c . . .946(5) ? C214 C215 . . 1.380(6) ? C214 H214 . . .946(4) ? C215 C2151 . . 1.492(6) ? C2151 H2151a . . .917(5) ? C2151 H2151b . . .960(5) ? C2151 H2151c . . .945(5) ? N221 N222 . . 1.368(5) ? N221 C225 . . 1.357(5) ? N222 C223 . . 1.354(6) ? C223 C2231 . . 1.493(7) ? C223 C224 . . 1.403(6) ? C2231 H2231a . . .863(5) ? C2231 H2231b . . .984(5) ? C2231 H2231c . . .936(6) ? C224 C225 . . 1.375(6) ? C224 H224 . . .952(4) ? C225 C2251 . . 1.501(7) ? C2251 H2251a . . 1.137(5) ? C2251 H2251b . . .947(5) ? C2251 H2251c . . .981(5) ? P2 C21 . . 1.828(5) ? P2 C2111 . . 1.831(4) ? P2 C2121 . . 1.830(4) ? C21 C22 . . 1.516(8) ? C21 H21a . . .957(5) ? C21 H21b . . .950(5) ? C22 H22a . . .993(5) ? C22 H22b . . .930(5) ? C22 H22c . . .939(6) ? C2111 C2112 . . 1.393(6) ? C2111 C2116 . . 1.388(6) ? C2112 C2113 . . 1.381(7) ? C2112 H2112 . . .965(5) ? C2113 C2114 . . 1.381(8) ? C2113 H2113 . . .949(5) ? C2114 C2115 . . 1.376(7) ? C2114 H2114 . . .930(5) ? C2115 C2116 . . 1.380(7) ? C2115 H2115 . . .962(5) ? C2116 H2116 . . .936(4) ? C2121 C2122 . . 1.398(6) ? C2121 C2126 . . 1.385(6) ? C2122 C2123 . . 1.383(7) ? C2122 H2122 . . .944(4) ? C2123 C2124 . . 1.384(7) ? C2123 H2123 . . .948(6) ? C2124 C2125 . . 1.373(8) ? C2124 H2124 . . .975(5) ? C2125 C2126 . . 1.400(7) ? C2125 H2125 . . .980(5) ? C2126 H2126 . . .947(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published N112 Ag1 N122 . . . 86.20(13) ? N112 Ag1 P1 . . . 136.16(9) ? N122 Ag1 P1 . . . 136.96(10) ? N111 B1 N121 . . . 109.9(3) ? N111 B1 H1a . . . 110.9(4) ? N111 B1 H1b . . . 110.8(4) ? N121 B1 H1a . . . 108.0(4) ? N121 B1 H1b . . . 108.5(4) ? H1a B1 H1b . . . 108.7(4) ? B1 N111 N112 . . . 120.0(3) ? B1 N111 C115 . . . 131.3(4) ? N112 N111 C115 . . . 108.7(3) ? Ag1 N112 N111 . . . 119.1(2) ? Ag1 N112 C113 . . . 133.8(3) ? N111 N112 C113 . . . 106.7(4) ? N112 C113 C1131 . . . 120.9(4) ? N112 C113 C114 . . . 110.0(4) ? C1131 C113 C114 . . . 129.1(4) ? C113 C1131 H1131a . . . 109.3(4) ? C113 C1131 H1131b . . . 112.3(5) ? C113 C1131 H1131c . . . 110.9(5) ? H1131a C1131 H1131b . . . 109.3(5) ? H1131a C1131 H1131c . . . 107.0(6) ? H1131b C1131 H1131c . . . 107.9(5) ? C113 C114 C115 . . . 106.3(4) ? C113 C114 H114 . . . 129.8(5) ? C115 C114 H114 . . . 124.0(5) ? N111 C115 C114 . . . 108.4(4) ? N111 C115 C1151 . . . 122.6(4) ? C114 C115 C1151 . . . 129.0(4) ? C115 C1151 H1151a . . . 108.2(5) ? C115 C1151 H1151b . . . 109.9(5) ? C115 C1151 H1151c . . . 112.6(5) ? H1151a C1151 H1151b . . . 105.4(5) ? H1151a C1151 H1151c . . . 110.4(6) ? H1151b C1151 H1151c . . . 110.1(6) ? B1 N121 N122 . . . 118.9(3) ? B1 N121 C125 . . . 131.8(4) ? N122 N121 C125 . . . 109.3(4) ? Ag1 N122 N121 . . . 120.2(3) ? Ag1 N122 C123 . . . 130.7(3) ? N121 N122 C123 . . . 107.3(4) ? N122 C123 C1231 . . . 121.5(4) ? N122 C123 C124 . . . 109.4(4) ? C1231 C123 C124 . . . 129.1(5) ? C123 C1231 H1231a . . . 108.6(5) ? C123 C1231 H1231b . . . 106.8(6) ? C123 C1231 H1231c . . . 112.5(6) ? H1231a C1231 H1231b . . . 107.1(6) ? H1231a C1231 H1231c . . . 113.9(8) ? H1231b C1231 H1231c . . . 107.6(6) ? C123 C124 C125 . . . 106.2(4) ? C123 C124 H124 . . . 126.5(5) ? C125 C124 H124 . . . 127.0(5) ? N121 C125 C124 . . . 107.8(4) ? N121 C125 C1251 . . . 122.9(5) ? C124 C125 C1251 . . . 129.2(4) ? C125 C1251 H1251a . . . 122.0(5) ? C125 C1251 H1251b . . . 104.6(5) ? C125 C1251 H1251c . . . 107.4(5) ? H1251a C1251 H1251b . . . 105.0(5) ? H1251a C1251 H1251c . . . 107.6(5) ? H1251b C1251 H1251c . . . 109.8(6) ? Ag1 P1 C11 . . . 116.94(16) ? Ag1 P1 C1111 . . . 114.42(15) ? Ag1 P1 C1121 . . . 113.41(14) ? C11 P1 C1111 . . . 104.9(2) ? C11 P1 C1121 . . . 103.0(2) ? C1111 P1 C1121 . . . 102.52(18) ? P1 C11 C12 . . . 111.7(3) ? P1 C11 H11a . . . 106.6(3) ? P1 C11 H11b . . . 108.9(3) ? C12 C11 H11a . . . 108.2(4) ? C12 C11 H11b . . . 110.8(4) ? H11a C11 H11b . . . 110.5(4) ? C11 C12 H12a . . . 109.9(4) ? C11 C12 H12b . . . 111.3(5) ? C11 C12 H12c . . . 109.6(4) ? H12a C12 H12b . . . 109.1(5) ? H12a C12 H12c . . . 108.7(5) ? H12b C12 H12c . . . 108.1(5) ? P1 C1111 C1112 . . . 123.3(3) ? P1 C1111 C1116 . . . 118.3(3) ? C1112 C1111 C1116 . . . 118.3(4) ? C1111 C1112 C1113 . . . 119.9(4) ? C1111 C1112 H1112 . . . 121.3(4) ? C1113 C1112 H1112 . . . 118.7(4) ? C1112 C1113 C1114 . . . 121.7(4) ? C1112 C1113 H1113 . . . 119.2(5) ? C1114 C1113 H1113 . . . 119.0(5) ? C1113 C1114 C1115 . . . 119.3(4) ? C1113 C1114 H1114 . . . 120.0(5) ? C1115 C1114 H1114 . . . 120.6(5) ? C1114 C1115 C1116 . . . 119.2(4) ? C1114 C1115 H1115 . . . 119.8(5) ? C1116 C1115 H1115 . . . 120.7(5) ? C1111 C1116 C1115 . . . 121.5(4) ? C1111 C1116 H1116 . . . 118.8(4) ? C1115 C1116 H1116 . . . 119.6(4) ? P1 C1121 C1122 . . . 121.5(3) ? P1 C1121 C1126 . . . 119.2(3) ? C1122 C1121 C1126 . . . 119.3(4) ? C1121 C1122 C1123 . . . 119.8(4) ? C1121 C1122 H1122 . . . 119.8(4) ? C1123 C1122 H1122 . . . 120.3(5) ? C1122 C1123 C1124 . . . 120.6(5) ? C1122 C1123 H1123 . . . 118.8(5) ? C1124 C1123 H1123 . . . 120.6(5) ? C1123 C1124 C1125 . . . 119.8(4) ? C1123 C1124 H1124 . . . 121.3(5) ? C1125 C1124 H1124 . . . 118.9(5) ? C1124 C1125 C1126 . . . 120.4(5) ? C1124 C1125 H1125 . . . 122.3(5) ? C1126 C1125 H1125 . . . 117.3(5) ? C1121 C1126 C1125 . . . 120.2(4) ? C1121 C1126 H1126 . . . 119.5(4) ? C1125 C1126 H1126 . . . 120.3(5) ? N212 Ag2 N222 . . . 87.14(13) ? N212 Ag2 P2 . . . 136.94(9) ? N222 Ag2 P2 . . . 135.57(10) ? N211 B2 N221 . . . 110.5(3) ? N211 B2 H2a . . . 110.7(4) ? N211 B2 H2b . . . 108.5(4) ? N221 B2 H2a . . . 110.0(4) ? N221 B2 H2b . . . 108.2(4) ? H2a B2 H2b . . . 108.8(4) ? B2 N211 N212 . . . 120.3(3) ? B2 N211 C215 . . . 130.7(4) ? N212 N211 C215 . . . 109.0(3) ? Ag2 N212 N211 . . . 118.1(3) ? Ag2 N212 C213 . . . 134.2(3) ? N211 N212 C213 . . . 107.3(3) ? N212 C213 C2131 . . . 121.2(4) ? N212 C213 C214 . . . 109.8(4) ? C2131 C213 C214 . . . 128.9(4) ? C213 C2131 H2131a . . . 113.9(4) ? C213 C2131 H2131b . . . 111.7(5) ? C213 C2131 H2131c . . . 111.6(5) ? H2131a C2131 H2131b . . . 104.6(5) ? H2131a C2131 H2131c . . . 104.9(5) ? H2131b C2131 H2131c . . . 109.8(5) ? C213 C214 C215 . . . 105.6(4) ? C213 C214 H214 . . . 128.1(4) ? C215 C214 H214 . . . 126.2(4) ? N211 C215 C214 . . . 108.4(4) ? N211 C215 C2151 . . . 122.6(4) ? C214 C215 C2151 . . . 129.1(4) ? C215 C2151 H2151a . . . 115.9(4) ? C215 C2151 H2151b . . . 109.6(4) ? C215 C2151 H2151c . . . 109.9(4) ? H2151a C2151 H2151b . . . 105.3(5) ? H2151a C2151 H2151c . . . 106.8(5) ? H2151b C2151 H2151c . . . 109.1(4) ? B2 N221 N222 . . . 118.5(3) ? B2 N221 C225 . . . 132.3(4) ? N222 N221 C225 . . . 109.2(3) ? Ag2 N222 N221 . . . 120.1(3) ? Ag2 N222 C223 . . . 132.3(3) ? N221 N222 C223 . . . 107.2(3) ? N222 C223 C2231 . . . 121.4(4) ? N222 C223 C224 . . . 109.2(4) ? C2231 C223 C224 . . . 129.4(4) ? C223 C2231 H2231a . . . 115.1(5) ? C223 C2231 H2231b . . . 106.2(5) ? C223 C2231 H2231c . . . 107.9(5) ? H2231a C2231 H2231b . . . 107.4(5) ? H2231a C2231 H2231c . . . 112.1(6) ? H2231b C2231 H2231c . . . 107.8(5) ? C223 C224 C225 . . . 105.7(4) ? C223 C224 H224 . . . 126.6(4) ? C225 C224 H224 . . . 127.8(4) ? N221 C225 C224 . . . 108.7(4) ? N221 C225 C2251 . . . 122.7(4) ? C224 C225 C2251 . . . 128.6(4) ? C225 C2251 H2251a . . . 105.6(4) ? C225 C2251 H2251b . . . 113.7(4) ? C225 C2251 H2251c . . . 111.9(4) ? H2251a C2251 H2251b . . . 110.3(4) ? H2251a C2251 H2251c . . . 108.2(4) ? H2251b C2251 H2251c . . . 107.1(5) ? Ag2 P2 C21 . . . 115.76(17) ? Ag2 P2 C2111 . . . 115.63(15) ? Ag2 P2 C2121 . . . 113.93(13) ? C21 P2 C2111 . . . 105.1(2) ? C21 P2 C2121 . . . 102.0(2) ? C2111 P2 C2121 . . . 102.7(2) ? P2 C21 C22 . . . 111.9(3) ? P2 C21 H21a . . . 107.8(4) ? P2 C21 H21b . . . 108.1(4) ? C22 C21 H21a . . . 109.7(4) ? C22 C21 H21b . . . 110.4(5) ? H21a C21 H21b . . . 108.8(4) ? C21 C22 H22a . . . 107.9(4) ? C21 C22 H22b . . . 111.5(5) ? C21 C22 H22c . . . 110.7(5) ? H22a C22 H22b . . . 107.5(5) ? H22a C22 H22c . . . 106.8(5) ? H22b C22 H22c . . . 112.2(5) ? P2 C2111 C2112 . . . 123.2(3) ? P2 C2111 C2116 . . . 118.3(3) ? C2112 C2111 C2116 . . . 118.3(4) ? C2111 C2112 C2113 . . . 120.6(4) ? C2111 C2112 H2112 . . . 117.8(5) ? C2113 C2112 H2112 . . . 121.6(4) ? C2112 C2113 C2114 . . . 120.5(4) ? C2112 C2113 H2113 . . . 117.4(5) ? C2114 C2113 H2113 . . . 122.1(5) ? C2113 C2114 C2115 . . . 119.2(5) ? C2113 C2114 H2114 . . . 117.1(5) ? C2115 C2114 H2114 . . . 123.7(6) ? C2114 C2115 C2116 . . . 120.7(5) ? C2114 C2115 H2115 . . . 117.5(5) ? C2116 C2115 H2115 . . . 121.8(5) ? C2111 C2116 C2115 . . . 120.7(4) ? C2111 C2116 H2116 . . . 118.7(5) ? C2115 C2116 H2116 . . . 120.6(5) ? P2 C2121 C2122 . . . 120.9(3) ? P2 C2121 C2126 . . . 119.5(3) ? C2122 C2121 C2126 . . . 119.4(4) ? C2121 C2122 C2123 . . . 119.7(4) ? C2121 C2122 H2122 . . . 120.7(4) ? C2123 C2122 H2122 . . . 119.5(5) ? C2122 C2123 C2124 . . . 120.4(5) ? C2122 C2123 H2123 . . . 119.1(5) ? C2124 C2123 H2123 . . . 120.4(5) ? C2123 C2124 C2125 . . . 120.6(5) ? C2123 C2124 H2124 . . . 120.4(6) ? C2125 C2124 H2124 . . . 119.0(5) ? C2124 C2125 C2126 . . . 119.3(5) ? C2124 C2125 H2125 . . . 120.9(5) ? C2126 C2125 H2125 . . . 119.7(5) ? C2121 C2126 C2125 . . . 120.6(4) ? C2121 C2126 H2126 . . . 117.1(4) ? C2125 C2126 H2126 . . . 122.3(4) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ag1 B1 3.324(5) . . ? Ag1 N111 3.168(4) . . ? Ag1 C113 3.319(5) . . ? Ag1 C1131 3.678(5) . . ? Ag1 N121 3.175(4) . . ? Ag1 C123 3.302(5) . . ? Ag1 C1231 3.641(6) . . ? Ag1 C11 3.582(5) . . ? Ag1 C1111 3.528(4) . . ? Ag1 C1121 3.506(4) . . ? Ag1 C1126 3.610(5) . . ? Ag1 C214 3.619(4) . '2 666' ? Ag1 H1b 3.1426(4) . . ? Ag1 H1131a 3.1624(4) . . ? Ag1 H1231c 3.0933(4) . . ? Ag1 H12b 3.3961(5) . . ? Ag1 H1126 3.0271(5) . . ? Ag1 H214 3.2388(4) . '2 666' ? B1 N112 2.547(6) . . ? B1 C113 3.657(6) . . ? B1 C114 3.740(7) . . ? B1 C115 2.652(6) . . ? B1 C1151 3.200(8) . . ? B1 N122 2.517(6) . . ? B1 C123 3.654(7) . . ? B1 C125 2.666(7) . . ? B1 C1251 3.212(7) . . ? B1 H1151a 3.142(5) . . ? B1 H1151b 3.096(5) . . ? B1 H1251b 3.201(5) . . ? B1 H1251c 3.021(5) . . ? B1 H214 3.281(5) . '2 666' ? B1 H21b 3.400(5) . '2 656' ? B1 H2113 2.955(5) . . ? N111 C113 2.187(6) . . ? N111 C114 2.212(6) . . ? N111 C1151 2.522(7) . . ? N111 N121 2.541(5) . . ? N111 N122 3.117(5) . . ? N111 H1a 2.100(3) . . ? N111 H1b 2.097(3) . . ? N111 H1151a 2.760(4) . . ? N111 H1151b 2.755(4) . . ? N111 H1125 2.774(4) . '1 655' ? N111 H21b 2.876(3) . '2 656' ? N112 C1131 2.462(6) . . ? N112 C114 2.235(6) . . ? N112 C115 2.232(6) . . ? N112 N121 3.120(5) . . ? N112 N122 3.082(5) . . ? N112 H1b 2.782(3) . . ? N112 H1131a 2.555(3) . . ? N112 H1131c 2.938(3) . . ? N112 H1125 2.713(3) . '1 655' ? C113 C115 2.208(7) . . ? C113 H1131a 2.052(5) . . ? C113 H1131b 2.047(4) . . ? C113 H1131c 2.051(4) . . ? C113 H114 2.136(5) . . ? C1131 C114 2.604(8) . . ? C114 C1151 2.603(8) . . ? C115 H114 2.062(4) . . ? C115 H1151a 2.040(5) . . ? C115 H1151b 2.063(5) . . ? C115 H1151c 2.049(5) . . ? N121 C123 2.187(6) . . ? N121 C124 2.219(6) . . ? N121 C1251 2.509(6) . . ? N121 H1a 2.069(4) . . ? N121 H1b 2.071(4) . . ? N121 H1251b 2.726(4) . . ? N121 H1251c 2.668(4) . . ? N122 C1231 2.463(7) . . ? N122 C124 2.240(6) . . ? N122 C125 2.229(6) . . ? N122 H1b 2.709(4) . . ? N122 H1231a 2.980(4) . . ? N122 H1231c 2.557(4) . . ? N122 H2131a 2.824(3) . '2 666' ? N122 H22a 2.790(3) . '2 656' ? C123 C125 2.220(7) . . ? C123 H1231a 1.938(5) . . ? C123 H1231b 2.004(5) . . ? C123 H1231c 2.017(5) . . ? C123 H124 2.127(5) . . ? C1231 C124 2.591(8) . . ? C124 C1251 2.592(8) . . ? C125 H124 2.117(5) . . ? C125 H1251a 2.224(5) . . ? C125 H1251b 1.968(5) . . ? C125 H1251c 1.977(5) . . ? P1 C12 2.787(5) . . ? P1 C1112 2.851(5) . . ? P1 C1116 2.772(5) . . ? P1 C1122 2.816(5) . . ? P1 C1126 2.785(5) . . ? P1 H11a 2.3008(10) . . ? P1 H11b 2.3037(11) . . ? P1 H12b 2.9367(11) . . ? P1 H12c 2.9381(11) . . ? P1 H1112 2.9923(11) . . ? P1 H1116 2.8312(11) . . ? P1 H1122 2.9133(11) . . ? P1 H1126 2.8560(11) . . ? C11 C1111 2.900(6) . . ? C11 C1121 2.859(5) . . ? C11 H12a 2.057(5) . . ? C11 H12b 2.079(5) . . ? C11 H12c 2.059(5) . . ? C12 H11a 2.047(5) . . ? C12 H11b 2.049(5) . . ? C1111 C1113 2.418(6) . . ? C1111 C1114 2.809(6) . . ? C1111 C1115 2.431(6) . . ? C1111 C1121 2.845(6) . . ? C1111 H1112 2.068(4) . . ? C1111 H1116 2.037(4) . . ? C1112 C1114 2.409(7) . . ? C1112 C1115 2.790(6) . . ? C1112 C1116 2.405(6) . . ? C1112 H1113 2.028(5) . . ? C1113 C1115 2.398(7) . . ? C1113 C1116 2.759(7) . . ? C1113 H1112 2.024(5) . . ? C1113 H1114 2.042(5) . . ? C1114 C1116 2.416(7) . . ? C1114 H1113 2.011(5) . . ? C1114 H1115 2.057(5) . . ? C1115 H1114 2.081(5) . . ? C1115 H1116 2.045(5) . . ? C1116 H1115 2.053(5) . . ? C1121 C1123 2.415(6) . . ? C1121 C1124 2.793(6) . . ? C1121 C1125 2.418(6) . . ? C1121 H1122 2.043(4) . . ? C1121 H1126 2.029(4) . . ? C1122 C1124 2.414(6) . . ? C1122 C1125 2.780(7) . . ? C1122 C1126 2.410(7) . . ? C1122 H1123 2.051(4) . . ? C1123 C1125 2.392(8) . . ? C1123 C1126 2.773(7) . . ? C1123 H1122 2.046(5) . . ? C1123 H1124 2.056(5) . . ? C1124 C1126 2.406(7) . . ? C1124 H1123 2.059(6) . . ? C1124 H1125 2.072(6) . . ? C1125 H1124 2.029(5) . . ? C1125 H1126 2.032(5) . . ? C1126 H1125 2.032(5) . . ? Ag2 B2 3.291(5) . . ? Ag2 N211 3.140(4) . . ? Ag2 C213 3.328(4) . . ? Ag2 N221 3.160(4) . . ? Ag2 C223 3.311(4) . . ? Ag2 C2231 3.668(5) . . ? Ag2 C21 3.548(5) . . ? Ag2 C2111 3.548(4) . . ? Ag2 C2121 3.514(4) . . ? Ag2 C2126 3.607(5) . . ? Ag2 H114 3.3963(4) . '2 656' ? Ag2 H12a 3.1724(4) . '2 666' ? Ag2 H2b 3.0671(4) . . ? Ag2 H2131b 3.1512(5) . . ? Ag2 H2231a 3.2000(4) . . ? Ag2 H2126 2.9726(4) . . ? B2 N212 2.538(6) . . ? B2 C213 3.661(7) . . ? B2 C215 2.651(7) . . ? B2 C2151 3.181(7) . . ? B2 N222 2.512(6) . . ? B2 C223 3.656(7) . . ? B2 C225 2.664(7) . . ? B2 C2251 3.216(7) . . ? B2 H114 3.107(5) . '2 656' ? B2 H11a 3.422(5) . '2 666' ? B2 H2151a 3.153(5) . . ? B2 H2151b 3.169(5) . . ? B2 H2251c 2.938(5) . . ? B2 H2125 3.388(5) . '1 455' ? N211 C213 2.190(6) . . ? N211 C214 2.227(6) . . ? N211 C2151 2.508(6) . . ? N211 N221 2.550(5) . . ? N211 N222 3.103(5) . . ? N211 H11a 2.668(3) . '2 666' ? N211 H2a 2.080(3) . . ? N211 H2b 2.083(3) . . ? N211 H2151a 2.806(3) . . ? N211 H2151b 2.770(3) . . ? N211 H2125 2.684(3) . '1 455' ? N212 C2131 2.469(6) . . ? N212 C214 2.248(6) . . ? N212 C215 2.232(5) . . ? N212 N221 3.152(5) . . ? N212 N222 3.098(5) . . ? N212 H11a 2.810(3) . '2 666' ? N212 H2b 2.728(3) . . ? N212 H2131b 2.555(3) . . ? N212 H2125 2.568(3) . '1 455' ? C213 C215 2.218(6) . . ? C213 H2131a 2.095(4) . . ? C213 H2131b 2.043(4) . . ? C213 H2131c 2.036(4) . . ? C213 H214 2.122(4) . . ? C2131 C214 2.610(7) . . ? C214 C2151 2.593(7) . . ? C214 H2151c 2.690(5) . . ? C215 H214 2.085(4) . . ? C215 H2151a 2.064(4) . . ? C215 H2151b 2.027(4) . . ? C215 H2151c 2.020(4) . . ? N221 C223 2.191(6) . . ? N221 C224 2.220(6) . . ? N221 C2251 2.509(6) . . ? N221 H2a 2.076(4) . . ? N221 H2b 2.083(3) . . ? N221 H2251a 2.948(4) . . ? N221 H2251c 2.675(4) . . ? N222 C2231 2.483(7) . . ? N222 C224 2.248(5) . . ? N222 C225 2.220(5) . . ? N222 H2b 2.704(3) . . ? N222 H2231a 2.592(4) . . ? C223 C225 2.214(6) . . ? C223 H2231a 2.016(4) . . ? C223 H2231b 2.004(4) . . ? C223 H2231c 1.990(5) . . ? C223 H224 2.113(4) . . ? C2231 C224 2.618(7) . . ? C224 C2251 2.592(7) . . ? C225 H224 2.098(4) . . ? C225 H2251a 2.112(4) . . ? C225 H2251b 2.072(4) . . ? C225 H2251c 2.077(4) . . ? P2 C22 2.777(6) . . ? P2 C2112 2.845(5) . . ? P2 C2116 2.773(5) . . ? P2 C2122 2.816(5) . . ? P2 C2126 2.786(5) . . ? P2 H22b 2.9519(12) . . ? P2 H22c 2.9521(12) . . ? P2 H21a 2.3086(11) . . ? P2 H21b 2.3079(11) . . ? P2 H2112 2.9272(10) . . ? P2 H2116 2.8182(11) . . ? P2 H2122 2.9202(11) . . ? P2 H2126 2.8231(10) . . ? C21 C2111 2.905(7) . . ? C21 C2121 2.843(6) . . ? C21 H22a 2.051(5) . . ? C21 H22b 2.048(5) . . ? C21 H22c 2.046(5) . . ? C22 H21a 2.047(6) . . ? C22 H21b 2.050(6) . . ? C2111 C2113 2.410(6) . . ? C2111 C2114 2.791(7) . . ? C2111 C2115 2.406(7) . . ? C2111 C2121 2.859(6) . . ? C2111 H2112 2.031(4) . . ? C2111 H2116 2.012(4) . . ? C2112 C2114 2.398(8) . . ? C2112 C2115 2.753(7) . . ? C2112 C2116 2.388(6) . . ? C2112 H2113 2.004(5) . . ? C2113 C2115 2.377(7) . . ? C2113 C2116 2.755(7) . . ? C2113 H2112 2.058(5) . . ? C2113 H2114 1.985(6) . . ? C2114 C2116 2.395(7) . . ? C2114 H2113 2.049(6) . . ? C2114 H2115 2.009(5) . . ? C2115 H2114 2.043(5) . . ? C2115 H2116 2.024(5) . . ? C2116 H2115 2.056(5) . . ? C2121 C2123 2.405(7) . . ? C2121 C2124 2.777(6) . . ? C2121 C2125 2.418(6) . . ? C2121 H2122 2.047(4) . . ? C2121 H2126 2.002(4) . . ? C2122 C2124 2.402(6) . . ? C2122 C2125 2.783(7) . . ? C2122 C2126 2.402(6) . . ? C2122 H2123 2.021(5) . . ? C2123 C2125 2.394(8) . . ? C2123 C2126 2.763(7) . . ? C2123 H2122 2.022(5) . . ? C2123 H2124 2.058(5) . . ? C2124 C2126 2.393(7) . . ? C2124 H2123 2.035(6) . . ? C2124 H2125 2.056(6) . . ? C2125 H2124 2.033(5) . . ? C2125 H2126 2.066(5) . . ? C2126 H2125 2.069(4) . . ? H1a H1b 1.56950(15) . . ? H1b H214 2.3591(3) . '2 666' ? H1131a H1131b 1.58654(19) . . ? H1131a H1131c 1.58614(17) . . ? H1131a H1116 2.2474(2) . . ? H1131b H1131c 1.55087(14) . . ? H114 H2b 2.2976(3) . '2 656' ? H1151a H1151b 1.55091(12) . . ? H1151a H1151c 1.55122(13) . . ? H1151b H1151c 1.5508(2) . . ? H1231a H1231b 1.5080(2) . . ? H1231a H1231c 1.50757(18) . . ? H1231b H1231c 1.55184(15) . . ? H1231c H1126 2.3011(3) . . ? H1251a H1251b 1.59368(12) . . ? H1251a H1251c 1.59336(16) . . ? H1251b H1251c 1.5509(2) . . ? H1251c H2112 2.3710(3) . '2 656' ? H11a H11b 1.55018(14) . . ? H11a H12a 2.34823(19) . . ? H11a H12b 2.3529(2) . . ? H11b H12a 2.3475(3) . . ? H11b H12c 2.3528(2) . . ? H12a H12b 1.55323(17) . . ? H12a H12c 1.54997(17) . . ? H12b H12c 1.55020(14) . . ? H1112 H1113 2.3105(2) . . ? H1113 H1114 2.3212(3) . . ? H1114 H1115 2.3830(2) . . ? H1115 H1116 2.3596(2) . . ? H1122 H1123 2.3472(2) . . ? H1123 H1124 2.3808(2) . . ? H1124 H1125 2.3664(3) . . ? H1125 H1126 2.3137(2) . . ? H2a H2b 1.56705(16) . . ? H2131a H2131b 1.5364(2) . . ? H2131a H2131c 1.53379(12) . . ? H2131b H2131c 1.55199(13) . . ? H2151a H2151b 1.49209(12) . . ? H2151a H2151c 1.4948(2) . . ? H2151b H2151c 1.55250(13) . . ? H2231a H2231b 1.49047(13) . . ? H2231a H2231c 1.49314(18) . . ? H2231a H2126 2.3840(3) . . ? H2231b H2231c 1.5521(2) . . ? H2251a H2251b 1.71458(16) . . ? H2251a H2251c 1.7184(2) . . ? H2251b H2251c 1.55096(13) . . ? H22a H22b 1.55061(16) . . ? H22a H22c 1.55134(17) . . ? H22a H21a 2.3364(3) . . ? H22a H21b 2.33586(18) . . ? H22b H22c 1.55089(14) . . ? H22b H21a 2.3377(2) . . ? H22c H21b 2.3377(2) . . ? H21a H21b 1.55088(14) . . ? H21b H2112 2.3864(3) . . ? H2112 H2113 2.3244(3) . . ? H2113 H2114 2.3085(3) . . ? H2114 H2115 2.3361(2) . . ? H2115 H2116 2.3646(3) . . ? H2122 H2123 2.3088(2) . . ? H2123 H2124 2.3581(2) . . ? H2124 H2125 2.3499(2) . . ? H2125 H2126 2.3918(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1080 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min -18 _reflns_limit_k_max 18 _reflns_limit_l_min -27 _reflns_limit_l_max 27 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 20.244 _diffrn_reflns_av_sigmaI/netI .043 _diffrn_reflns_theta_min 1. _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .054 _refine_ls_wR_factor_all .064 _refine_ls_goodness_of_fit_all 1.267 _refine_ls_shift/su_mean .002 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_cpbpcy # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C28 H49 Ag1 B1 N4 P1' _chemical_formula_moiety ? _chemical_formula_weight 591.38 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_b_c_a _symmetry_space_group_name_Hall -p_2ac_2ab loop_ _symmetry_equiv_pos_as_xyz +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 _cell_length_a 12.7120(10) _cell_length_b 18.682(2) _cell_length_c 25.410(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 6034.5(9) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.302 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu .743 _exptl_crystal_description flake _exptl_crystal_size_max .5 _exptl_crystal_size_mid .38 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .696 _exptl_absorpt_correction_T_max .862 _diffrn_reflns_number 58108 _reflns_number_total 7754 _reflns_Friedel_coverage 0 _reflns_number_gt 6604 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.17 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .028 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 34 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .031 _refine_ls_wR_factor_ref .045 _refine_ls_goodness_of_fit_ref 1.229 _refine_ls_number_reflns 6604 _refine_ls_number_parameters 513 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .089 _refine_diff_density_min -.616 _refine_diff_density_max .706 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 1951(441) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 224 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 392 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 32 .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 _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag .568227(14) .258911(9) .121763(7) .02521(10) Uani ? ? 1.00000 ? ? B .7969(2) .30808(17) .14450(11) .0318(14) Uani ? ? 1.00000 ? ? N11 .80420(17) .25304(11) .09880(8) .0278(10) Uani ? ? 1.00000 ? ? N12 .71553(16) .21622(11) .08404(8) .0278(10) Uani ? ? 1.00000 ? ? C13 .7432(2) .17222(13) .04506(9) .0318(12) Uani ? ? 1.00000 ? ? C131 .6648(3) .12504(16) .01907(13) .0431(17) Uani ? ? 1.00000 ? ? C14 .8507(2) .17994(15) .03484(11) .0384(15) Uani ? ? 1.00000 ? ? C15 .8863(2) .23156(14) .06906(10) .0350(14) Uani ? ? 1.00000 ? ? C151 .9939(3) .2632(2) .07437(17) .051(2) Uani ? ? 1.00000 ? ? N21 .74146(17) .37678(11) .12461(8) .0291(10) Uani ? ? 1.00000 ? ? N22 .63822(16) .37111(11) .10935(8) .0281(10) Uani ? ? 1.00000 ? ? C23 .6079(2) .43598(13) .09330(9) .0299(12) Uani ? ? 1.00000 ? ? C231 .4992(3) .44787(16) .07301(13) .0410(16) Uani ? ? 1.00000 ? ? C24 .6915(2) .48457(14) .09875(10) .0335(13) Uani ? ? 1.00000 ? ? C25 .7739(2) .44532(14) .11868(9) .0318(13) Uani ? ? 1.00000 ? ? C251 .8832(3) .4693(2) .13247(15) .050(2) Uani ? ? 1.00000 ? ? P1 .40599(5) .23027(3) .16113(2) .0206(3) Uani ? ? 1.00000 ? ? C011 .41909(17) .19075(11) .22801(8) .0208(10) Uani ? ? 1.00000 ? ? C012 .52705(19) .15504(14) .23547(9) .0273(12) Uani ? ? 1.00000 ? ? C013 .5405(2) .12870(15) .29211(10) .0318(13) Uani ? ? 1.00000 ? ? C014 .4528(2) .07768(15) .30763(11) .0334(13) Uani ? ? 1.00000 ? ? C015 .3455(2) .11219(14) .30053(10) .0305(13) Uani ? ? 1.00000 ? ? C016 .33015(18) .13990(12) .24454(9) .0242(11) Uani ? ? 1.00000 ? ? C021 .32215(18) .31071(12) .16946(9) .0233(11) Uani ? ? 1.00000 ? ? C022 .3779(2) .36782(13) .20313(11) .0296(13) Uani ? ? 1.00000 ? ? C023 .3126(2) .43700(14) .20509(13) .0389(15) Uani ? ? 1.00000 ? ? C024 .2013(3) .42351(14) .22438(13) .0423(16) Uani ? ? 1.00000 ? ? C025 .1469(2) .36688(15) .19111(13) .0388(15) Uani ? ? 1.00000 ? ? C026 .2102(2) .29736(13) .19022(11) .0295(12) Uani ? ? 1.00000 ? ? C031 .32726(18) .16684(12) .12157(8) .0218(10) Uani ? ? 1.00000 ? ? C032 .2954(2) .20146(13) .06896(9) .0297(12) Uani ? ? 1.00000 ? ? C033 .2371(3) .14891(16) .03350(11) .0418(16) Uani ? ? 1.00000 ? ? C034 .3017(3) .08146(18) .02401(12) .0493(18) Uani ? ? 1.00000 ? ? C035 .3310(3) .04596(15) .07580(12) .0406(15) Uani ? ? 1.00000 ? ? C036 .3907(2) .09820(13) .11138(10) .0283(12) Uani ? ? 1.00000 ? ? H131a .667(3) .131(2) -.0169(18) .076(13) Uiso ? ? 1.00000 ? ? H131b .664(3) .079(2) .0300(14) .057(10) Uiso ? ? 1.00000 ? ? H131c .591(3) .144(2) .0260(14) .057(10) Uiso ? ? 1.00000 ? ? H14 .891(3) .1573(17) .0090(13) .046(9) Uiso ? ? 1.00000 ? ? H151a 1.021(4) .255(2) .107(2) .069(13) Uiso ? ? 1.00000 ? ? H151b .992(3) .315(2) .0705(14) .058(10) Uiso ? ? 1.00000 ? ? H151c 1.039(4) .244(2) .0476(18) .080(14) Uiso ? ? 1.00000 ? ? H231a .471(3) .491(2) .0837(16) .077(13) Uiso ? ? 1.00000 ? ? H231b .449(3) .409(2) .0811(16) .072(12) Uiso ? ? 1.00000 ? ? H231c .499(3) .4481(19) .0369(14) .059(10) Uiso ? ? 1.00000 ? ? H24 .689(2) .5347(17) .0898(12) .042(8) Uiso ? ? 1.00000 ? ? H251a .902(3) .458(2) .1683(16) .067(12) Uiso ? ? 1.00000 ? ? H251b .886(4) .519(3) .1302(16) .085(14) Uiso ? ? 1.00000 ? ? H251c .935(3) .452(3) .1081(18) .085(15) Uiso ? ? 1.00000 ? ? H1a .742(2) .2851(14) .1745(10) .027(7) Uiso ? ? 1.00000 ? ? H1b .883(2) .3202(16) .1576(11) .040(8) Uiso ? ? 1.00000 ? ? H011 .416(2) .2320(15) .2494(12) .030(7) Uiso ? ? 1.00000 ? ? H012a .581(2) .1849(16) .2255(12) .038(8) Uiso ? ? 1.00000 ? ? H012b .533(2) .1123(16) .2107(11) .035(8) Uiso ? ? 1.00000 ? ? H013a .534(2) .1706(17) .3174(12) .041(8) Uiso ? ? 1.00000 ? ? H013b .607(2) .1074(13) .2974(10) .021(6) Uiso ? ? 1.00000 ? ? H014a .465(2) .0621(16) .3408(13) .040(8) Uiso ? ? 1.00000 ? ? H014b .456(2) .0334(16) .2856(11) .032(7) Uiso ? ? 1.00000 ? ? H015a .343(2) .1504(17) .3265(13) .045(9) Uiso ? ? 1.00000 ? ? H015b .289(2) .0770(14) .3089(10) .027(7) Uiso ? ? 1.00000 ? ? H016a .328(2) .0956(14) .2199(10) .021(6) Uiso ? ? 1.00000 ? ? H016b .262(2) .1635(15) .2418(11) .035(7) Uiso ? ? 1.00000 ? ? H021 .315(2) .3311(15) .1329(10) .026(7) Uiso ? ? 1.00000 ? ? H022a .443(2) .3784(15) .1891(11) .031(7) Uiso ? ? 1.00000 ? ? H022b .382(2) .3504(16) .2395(12) .041(8) Uiso ? ? 1.00000 ? ? H023a .306(2) .4584(17) .1723(13) .043(9) Uiso ? ? 1.00000 ? ? H023b .350(3) .4726(18) .2261(13) .051(9) Uiso ? ? 1.00000 ? ? H024a .157(2) .4687(16) .2239(12) .041(8) Uiso ? ? 1.00000 ? ? H024b .201(3) .4077(18) .2623(14) .053(10) Uiso ? ? 1.00000 ? ? H025a .141(2) .3854(16) .1534(13) .043(8) Uiso ? ? 1.00000 ? ? H025b .078(2) .3569(16) .2027(12) .037(8) Uiso ? ? 1.00000 ? ? H026a .216(2) .2794(14) .2272(11) .029(7) Uiso ? ? 1.00000 ? ? H026b .174(2) .2619(15) .1693(12) .035(8) Uiso ? ? 1.00000 ? ? H031 .267(2) .1544(14) .1402(10) .021(6) Uiso ? ? 1.00000 ? ? H032a .363(3) .2201(16) .0509(12) .043(8) Uiso ? ? 1.00000 ? ? H032b .254(2) .2426(15) .0750(11) .029(7) Uiso ? ? 1.00000 ? ? H033a .218(2) .1732(17) .0004(13) .044(8) Uiso ? ? 1.00000 ? ? H033b .172(2) .1347(15) .0495(11) .033(8) Uiso ? ? 1.00000 ? ? H034a .371(3) .0937(18) .0045(13) .052(10) Uiso ? ? 1.00000 ? ? H034b .268(3) .0522(19) .0019(14) .054(10) Uiso ? ? 1.00000 ? ? H035a .377(2) .0032(17) .0686(12) .044(8) Uiso ? ? 1.00000 ? ? H035b .268(3) .0314(17) .0926(12) .042(9) Uiso ? ? 1.00000 ? ? H036a .407(2) .0757(16) .1450(12) .035(8) Uiso ? ? 1.00000 ? ? H036b .455(2) .1107(16) .0963(12) .035(8) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .02348(10) .02627(10) .02589(10) -.00500(6) .00296(6) .00105(6) B .0293(14) .0389(15) .0274(13) -.0069(12) .0023(11) .0019(11) N11 .0255(10) .0322(11) .0258(10) -.0006(8) .0023(8) .0051(8) N12 .0302(11) .0266(10) .0267(10) .0013(8) .0027(8) .0016(8) C13 .0441(15) .0245(11) .0267(11) .0087(10) .0016(10) .0034(9) C131 .060(2) .0300(14) .0389(16) .0090(13) -.0083(14) -.0048(12) C14 .0454(16) .0353(14) .0346(14) .0170(12) .0114(12) .0077(11) C15 .0351(14) .0369(14) .0331(13) .0103(11) .0090(11) .0135(11) C151 .0299(15) .064(2) .059(2) .0041(14) .0131(15) .0182(18) N21 .0305(11) .0277(10) .0293(10) -.0085(8) .0042(8) -.0034(8) N22 .0283(10) .0262(10) .0298(10) -.0057(8) .0051(8) -.0016(8) C23 .0409(14) .0244(11) .0246(11) -.0040(10) .0088(10) -.0040(9) C231 .0491(18) .0312(14) .0427(16) -.0012(13) -.0035(13) -.0006(12) C24 .0489(16) .0245(12) .0269(12) -.0092(11) .0130(11) -.0045(9) C25 .0362(14) .0322(12) .0269(11) -.0125(11) .0118(10) -.0063(10) C251 .0447(19) .0465(19) .058(2) -.0218(15) .0065(15) -.0065(15) P1 .0233(3) .0172(3) .0214(3) -.0017(2) -.0001(2) .0018(2) C011 .0247(11) .0172(9) .0206(10) -.0014(8) -.0021(8) .0015(8) C012 .0210(11) .0304(12) .0306(12) -.0024(9) -.0028(9) .0064(10) C013 .0273(13) .0345(13) .0335(13) -.0066(10) -.0130(10) .0099(11) C014 .0306(14) .0333(13) .0362(14) -.0058(10) -.0081(10) .0157(11) C015 .0296(13) .0350(13) .0269(12) -.0017(10) .0025(10) .0095(10) C016 .0205(11) .0236(10) .0284(11) -.0016(8) -.0005(9) .0063(9) C021 .0236(11) .0200(10) .0263(11) .0006(8) -.0014(9) .0026(8) C022 .0339(14) .0202(11) .0348(13) -.0025(9) -.0012(11) .0003(9) C023 .0509(17) .0197(11) .0462(16) .0012(11) -.0006(13) -.0015(11) C024 .0506(18) .0253(13) .0511(18) .0115(12) .0063(14) -.0030(12) C025 .0295(14) .0324(13) .0546(18) .0076(11) .0037(12) .0027(12) C026 .0268(12) .0230(11) .0386(13) .0018(9) -.0005(10) .0018(10) C031 .0229(11) .0221(10) .0205(10) -.0013(8) -.0013(8) .0007(8) C032 .0360(13) .0275(12) .0255(11) .0008(10) -.0062(10) .0030(9) C033 .056(2) .0415(15) .0283(13) .0015(13) -.0161(13) .0000(11) C034 .071(2) .0456(17) .0317(15) .0070(16) -.0170(15) -.0149(13) C035 .0530(18) .0278(13) .0410(15) .0045(12) -.0115(14) -.0106(11) C036 .0313(13) .0259(11) .0278(12) .0020(10) -.0035(10) -.0034(9) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ag N12 . . 2.250(2) ? Ag N22 . . 2.299(2) ? Ag P1 . . 2.3538(6) ? B N11 . . 1.554(4) ? B N21 . . 1.549(4) ? B H1a . . 1.12(3) ? B H1b . . 1.17(3) ? N11 N12 . . 1.373(3) ? N11 C15 . . 1.350(3) ? N12 C13 . . 1.334(3) ? C13 C131 . . 1.485(4) ? C13 C14 . . 1.399(4) ? C131 H131a . . .92(4) ? C131 H131b . . .90(4) ? C131 H131c . . 1.01(4) ? C14 C15 . . 1.375(4) ? C14 H14 . . .93(3) ? C15 C151 . . 1.496(4) ? C151 H151a . . .92(5) ? C151 H151b . . .96(4) ? C151 H151c . . .96(5) ? N21 N22 . . 1.373(3) ? N21 C25 . . 1.354(3) ? N22 C23 . . 1.335(3) ? C23 C231 . . 1.492(4) ? C23 C24 . . 1.405(4) ? C231 H231a . . .92(4) ? C231 H231b . . .98(4) ? C231 H231c . . .92(4) ? C24 C25 . . 1.375(4) ? C24 H24 . . .97(3) ? C25 C251 . . 1.500(5) ? C251 H251a . . .96(4) ? C251 H251b . . .93(5) ? C251 H251c . . .96(5) ? P1 C011 . . 1.860(2) ? P1 C021 . . 1.854(2) ? P1 C031 . . 1.848(2) ? C011 C012 . . 1.538(3) ? C011 C016 . . 1.535(3) ? C011 H011 . . .94(3) ? C012 C013 . . 1.531(4) ? C012 H012a . . .92(3) ? C012 H012b . . 1.02(3) ? C013 C014 . . 1.519(4) ? C013 H013a . . 1.02(3) ? C013 H013b . . .94(3) ? C014 C015 . . 1.519(4) ? C014 H014a . . .90(3) ? C014 H014b . . 1.00(3) ? C015 C016 . . 1.527(3) ? C015 H015a . . .97(3) ? C015 H015b . . 1.00(3) ? C016 H016a . . 1.04(3) ? C016 H016b . . .98(3) ? C021 C022 . . 1.540(3) ? C021 C026 . . 1.539(3) ? C021 H021 . . 1.01(3) ? C022 C023 . . 1.537(4) ? C022 H022a . . .92(3) ? C022 H022b . . .98(3) ? C023 C024 . . 1.518(4) ? C023 H023a . . .93(3) ? C023 H023b . . .97(3) ? C024 C025 . . 1.521(4) ? C024 H024a . . 1.02(3) ? C024 H024b . . 1.01(4) ? C025 C026 . . 1.528(4) ? C025 H025a . . 1.02(3) ? C025 H025b . . .94(3) ? C026 H026a . . 1.00(3) ? C026 H026b . . .97(3) ? C031 C032 . . 1.539(3) ? C031 C036 . . 1.537(3) ? C031 H031 . . .93(3) ? C032 C033 . . 1.525(4) ? C032 H032a . . 1.03(3) ? C032 H032b . . .95(3) ? C033 C034 . . 1.523(5) ? C033 H033a . . .99(3) ? C033 H033b . . .96(3) ? C034 C035 . . 1.520(4) ? C034 H034a . . 1.03(4) ? C034 H034b . . .89(3) ? C035 C036 . . 1.532(4) ? C035 H035a . . 1.01(3) ? C035 H035b . . .95(3) ? C036 H036a . . .97(3) ? C036 H036b . . .93(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published N12 Ag N22 . . . 86.71(7) ? N12 Ag P1 . . . 146.08(5) ? N22 Ag P1 . . . 127.21(5) ? N11 B N21 . . . 109.4(2) ? N11 B H1a . . . 107.0(14) ? N11 B H1b . . . 106.5(14) ? N21 B H1a . . . 105.0(14) ? N21 B H1b . . . 111.1(14) ? H1a B H1b . . . 118(2) ? B N11 N12 . . . 119.1(2) ? B N11 C15 . . . 131.4(2) ? N12 N11 C15 . . . 109.5(2) ? Ag N12 N11 . . . 112.92(14) ? Ag N12 C13 . . . 138.95(18) ? N11 N12 C13 . . . 107.2(2) ? N12 C13 C131 . . . 121.2(3) ? N12 C13 C14 . . . 109.4(2) ? C131 C13 C14 . . . 129.4(2) ? C13 C131 H131a . . . 110(2) ? C13 C131 H131b . . . 116(2) ? C13 C131 H131c . . . 110(2) ? H131a C131 H131b . . . 115(3) ? H131a C131 H131c . . . 99(3) ? H131b C131 H131c . . . 105(3) ? C13 C14 C15 . . . 106.0(2) ? C13 C14 H14 . . . 128(2) ? C15 C14 H14 . . . 126(2) ? N11 C15 C14 . . . 107.9(2) ? N11 C15 C151 . . . 122.6(3) ? C14 C15 C151 . . . 129.4(3) ? C15 C151 H151a . . . 111(3) ? C15 C151 H151b . . . 111(2) ? C15 C151 H151c . . . 110(3) ? H151a C151 H151b . . . 105(3) ? H151a C151 H151c . . . 111(4) ? H151b C151 H151c . . . 108(3) ? B N21 N22 . . . 117.6(2) ? B N21 C25 . . . 132.9(2) ? N22 N21 C25 . . . 109.5(2) ? Ag N22 N21 . . . 113.68(14) ? Ag N22 C23 . . . 139.27(17) ? N21 N22 C23 . . . 107.0(2) ? N22 C23 C231 . . . 120.5(2) ? N22 C23 C24 . . . 109.8(2) ? C231 C23 C24 . . . 129.7(2) ? C23 C231 H231a . . . 113(3) ? C23 C231 H231b . . . 115(2) ? C23 C231 H231c . . . 110(2) ? H231a C231 H231b . . . 109(3) ? H231a C231 H231c . . . 107(3) ? H231b C231 H231c . . . 102(3) ? C23 C24 C25 . . . 105.5(2) ? C23 C24 H24 . . . 125.2(18) ? C25 C24 H24 . . . 129.3(18) ? N21 C25 C24 . . . 108.2(2) ? N21 C25 C251 . . . 122.6(3) ? C24 C25 C251 . . . 129.2(3) ? C25 C251 H251a . . . 113(2) ? C25 C251 H251b . . . 108(3) ? C25 C251 H251c . . . 113(3) ? H251a C251 H251b . . . 105(3) ? H251a C251 H251c . . . 112(4) ? H251b C251 H251c . . . 105(4) ? Ag P1 C011 . . . 113.58(7) ? Ag P1 C021 . . . 111.58(7) ? Ag P1 C031 . . . 112.90(7) ? C011 P1 C021 . . . 105.59(10) ? C011 P1 C031 . . . 106.91(10) ? C021 P1 C031 . . . 105.69(10) ? P1 C011 C012 . . . 111.39(15) ? P1 C011 C016 . . . 115.44(15) ? P1 C011 H011 . . . 101.4(18) ? C012 C011 C016 . . . 110.80(18) ? C012 C011 H011 . . . 108.7(17) ? C016 C011 H011 . . . 108.5(17) ? C011 C012 C013 . . . 110.8(2) ? C011 C012 H012a . . . 111.8(19) ? C011 C012 H012b . . . 109.5(16) ? C013 C012 H012a . . . 111.7(19) ? C013 C012 H012b . . . 108.6(16) ? H012a C012 H012b . . . 104(2) ? C012 C013 C014 . . . 111.3(2) ? C012 C013 H013a . . . 109.7(18) ? C012 C013 H013b . . . 111.8(15) ? C014 C013 H013a . . . 104.9(17) ? C014 C013 H013b . . . 110.7(16) ? H013a C013 H013b . . . 108(2) ? C013 C014 C015 . . . 111.2(2) ? C013 C014 H014a . . . 108(2) ? C013 C014 H014b . . . 110.2(16) ? C015 C014 H014a . . . 114(2) ? C015 C014 H014b . . . 108.7(16) ? H014a C014 H014b . . . 104(3) ? C014 C015 C016 . . . 111.7(2) ? C014 C015 H015a . . . 105.1(19) ? C014 C015 H015b . . . 110.0(15) ? C016 C015 H015a . . . 112.3(19) ? C016 C015 H015b . . . 109.3(15) ? H015a C015 H015b . . . 108(2) ? C011 C016 C015 . . . 111.8(2) ? C011 C016 H016a . . . 110.3(14) ? C011 C016 H016b . . . 111.0(17) ? C015 C016 H016a . . . 107.2(14) ? C015 C016 H016b . . . 109.4(17) ? H016a C016 H016b . . . 107(2) ? P1 C021 C022 . . . 111.12(16) ? P1 C021 C026 . . . 116.07(16) ? P1 C021 H021 . . . 104.6(16) ? C022 C021 C026 . . . 110.3(2) ? C022 C021 H021 . . . 106.9(16) ? C026 C021 H021 . . . 107.2(16) ? C021 C022 C023 . . . 110.6(2) ? C021 C022 H022a . . . 110.2(18) ? C021 C022 H022b . . . 108.7(18) ? C023 C022 H022a . . . 108.4(18) ? C023 C022 H022b . . . 106.2(18) ? H022a C022 H022b . . . 113(3) ? C022 C023 C024 . . . 112.0(2) ? C022 C023 H023a . . . 112(2) ? C022 C023 H023b . . . 109(2) ? C024 C023 H023a . . . 106(2) ? C024 C023 H023b . . . 113(2) ? H023a C023 H023b . . . 104(3) ? C023 C024 C025 . . . 111.1(3) ? C023 C024 H024a . . . 112.1(17) ? C023 C024 H024b . . . 111.2(19) ? C025 C024 H024a . . . 108.6(17) ? C025 C024 H024b . . . 109(2) ? H024a C024 H024b . . . 105(3) ? C024 C025 C026 . . . 111.1(2) ? C024 C025 H025a . . . 108.7(17) ? C024 C025 H025b . . . 112.7(18) ? C026 C025 H025a . . . 108.4(17) ? C026 C025 H025b . . . 109.0(19) ? H025a C025 H025b . . . 107(3) ? C021 C026 C025 . . . 110.7(2) ? C021 C026 H026a . . . 108.1(15) ? C021 C026 H026b . . . 111.5(18) ? C025 C026 H026a . . . 108.0(16) ? C025 C026 H026b . . . 109.8(18) ? H026a C026 H026b . . . 109(2) ? P1 C031 C032 . . . 110.22(16) ? P1 C031 C036 . . . 110.02(16) ? P1 C031 H031 . . . 109.2(16) ? C032 C031 C036 . . . 110.02(19) ? C032 C031 H031 . . . 109.4(16) ? C036 C031 H031 . . . 107.9(16) ? C031 C032 C033 . . . 111.8(2) ? C031 C032 H032a . . . 108.0(17) ? C031 C032 H032b . . . 110.4(17) ? C033 C032 H032a . . . 110.9(17) ? C033 C032 H032b . . . 110.3(18) ? H032a C032 H032b . . . 105(2) ? C032 C033 C034 . . . 111.4(3) ? C032 C033 H033a . . . 109.2(18) ? C032 C033 H033b . . . 110.2(17) ? C034 C033 H033a . . . 112.2(18) ? C034 C033 H033b . . . 107.7(17) ? H033a C033 H033b . . . 106(3) ? C033 C034 C035 . . . 110.9(2) ? C033 C034 H034a . . . 110.5(19) ? C033 C034 H034b . . . 110(2) ? C035 C034 H034a . . . 108(2) ? C035 C034 H034b . . . 113(2) ? H034a C034 H034b . . . 104(3) ? C034 C035 C036 . . . 110.8(2) ? C034 C035 H035a . . . 109.4(17) ? C034 C035 H035b . . . 108(2) ? C036 C035 H035a . . . 108.7(18) ? C036 C035 H035b . . . 110(2) ? H035a C035 H035b . . . 110(3) ? C031 C036 C035 . . . 111.8(2) ? C031 C036 H036a . . . 108.8(18) ? C031 C036 H036b . . . 108.6(18) ? C035 C036 H036a . . . 110.3(18) ? C035 C036 H036b . . . 110.6(18) ? H036a C036 H036b . . . 107(3) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ag B 3.103(3) . . ? Ag N11 3.058(2) . . ? Ag C13 3.372(3) . . ? Ag N21 3.115(2) . . ? Ag C23 3.424(2) . . ? Ag C011 3.536(2) . . ? Ag C012 3.520(2) . . ? Ag C021 3.491(2) . . ? Ag C022 3.777(3) . . ? Ag C031 3.513(2) . . ? Ag C036 3.765(3) . . ? Ag H131c 3.26(4) . . ? Ag H231b 3.36(4) . . ? Ag H1a 2.63(3) . . ? Ag H012a 2.98(3) . . ? Ag H012b 3.58(3) . . ? Ag H021 3.50(3) . . ? Ag H022a 3.23(3) . . ? Ag H032a 3.25(3) . . ? Ag H036b 3.19(3) . . ? B N12 2.525(4) . . ? B C13 3.646(4) . . ? B C14 3.737(4) . . ? B C15 2.648(4) . . ? B C151 3.186(5) . . ? B N22 2.501(4) . . ? B C23 3.629(4) . . ? B C24 3.744(4) . . ? B C25 2.663(4) . . ? B C251 3.219(5) . . ? B H151a 3.16(5) . . ? B H151b 3.11(4) . . ? B H251a 3.17(4) . . ? B H251c 3.35(5) . . ? B H011 3.40(3) . 6 ? B H015a 3.09(3) . 6 ? B H022b 3.24(3) . 6 ? B H024b 3.25(3) . 6 ? B H026a 3.46(3) . 6 ? N11 C13 2.178(3) . . ? N11 C14 2.204(3) . . ? N11 C151 2.498(4) . . ? N11 N21 2.532(3) . . ? N11 N22 3.064(3) . . ? N11 H151a 2.76(5) . . ? N11 H151b 2.74(4) . . ? N11 H1a 2.16(3) . . ? N11 H1b 2.19(3) . . ? N11 H015a 2.74(3) . 6 ? N12 C131 2.458(4) . . ? N12 C14 2.231(4) . . ? N12 C15 2.223(3) . . ? N12 N21 3.189(3) . . ? N12 N22 3.123(3) . . ? N12 H131b 2.98(4) . . ? N12 H131c 2.55(4) . . ? N12 H1a 2.66(3) . . ? N12 H033a 2.98(3) . 3 ? C13 C15 2.216(4) . . ? C13 H131a 2.00(4) . . ? C13 H131b 2.04(4) . . ? C13 H131c 2.06(4) . . ? C13 H14 2.10(3) . . ? C131 C14 2.607(5) . . ? C14 C151 2.597(5) . . ? C14 H151c 2.70(5) . . ? C15 H14 2.06(3) . . ? C15 H151a 2.02(5) . . ? C15 H151b 2.05(4) . . ? C15 H151c 2.04(5) . . ? C15 H1b 2.79(3) . . ? C151 H1b 2.75(3) . . ? N21 C23 2.176(3) . . ? N21 C24 2.211(3) . . ? N21 C251 2.504(4) . . ? N21 H251a 2.78(4) . . ? N21 H251c 2.87(4) . . ? N21 H1a 2.13(3) . . ? N21 H1b 2.25(3) . . ? N21 H024b 2.98(4) . 6 ? N22 C231 2.456(4) . . ? N22 C24 2.242(3) . . ? N22 C25 2.226(3) . . ? N22 H231b 2.61(4) . . ? N22 H231c 2.93(4) . . ? N22 H1a 2.66(3) . . ? C23 C25 2.213(4) . . ? C23 H231a 2.04(4) . . ? C23 H231b 2.10(4) . . ? C23 H231c 2.01(4) . . ? C23 H24 2.11(3) . . ? C231 C24 2.622(4) . . ? C24 C251 2.598(5) . . ? C24 H251b 2.67(5) . . ? C25 H24 2.12(3) . . ? C25 H251a 2.07(4) . . ? C25 H251b 2.00(5) . . ? C25 H251c 2.07(4) . . ? P1 C012 2.813(3) . . ? P1 C016 2.876(2) . . ? P1 C022 2.805(2) . . ? P1 C026 2.883(3) . . ? P1 C032 2.784(3) . . ? P1 C036 2.779(3) . . ? P1 H011 2.25(3) . . ? P1 H012a 2.89(3) . . ? P1 H012b 3.01(3) . . ? P1 H016a 3.09(3) . . ? P1 H016b 3.02(3) . . ? P1 H021 2.32(3) . . ? P1 H022a 2.90(3) . . ? P1 H022b 3.02(3) . . ? P1 H026a 3.08(3) . . ? P1 H026b 3.02(3) . . ? P1 H031 2.32(3) . . ? P1 H032a 2.86(3) . . ? P1 H032b 2.93(3) . . ? P1 H036a 2.92(3) . . ? P1 H036b 2.84(3) . . ? C011 C013 2.526(3) . . ? C011 C014 2.956(4) . . ? C011 C015 2.535(3) . . ? C011 C021 2.959(3) . . ? C011 C031 2.979(3) . . ? C011 H012a 2.07(3) . . ? C011 H012b 2.11(3) . . ? C011 H013a 2.72(3) . . ? C011 H015a 2.79(3) . . ? C011 H016a 2.13(3) . . ? C011 H016b 2.10(3) . . ? C012 C014 2.518(4) . . ? C012 C015 2.950(4) . . ? C012 C016 2.529(3) . . ? C012 H011 2.05(3) . . ? C012 H013a 2.10(3) . . ? C012 H013b 2.07(3) . . ? C012 H014b 2.76(3) . . ? C012 H016a 2.79(2) . . ? C013 C015 2.507(4) . . ? C013 C016 2.942(3) . . ? C013 H011 2.72(3) . . ? C013 H012a 2.06(3) . . ? C013 H012b 2.09(3) . . ? C013 H014a 2.00(3) . . ? C013 H014b 2.09(3) . . ? C013 H015a 2.69(3) . . ? C014 C016 2.520(4) . . ? C014 H012b 2.74(3) . . ? C014 H013a 2.03(3) . . ? C014 H013b 2.05(3) . . ? C014 H015a 2.01(3) . . ? C014 H015b 2.08(3) . . ? C014 H016a 2.76(2) . . ? C015 H011 2.74(3) . . ? C015 H013a 2.66(3) . . ? C015 H014a 2.06(3) . . ? C015 H014b 2.07(3) . . ? C015 H016a 2.08(2) . . ? C015 H016b 2.07(3) . . ? C016 H011 2.04(3) . . ? C016 H012b 2.77(3) . . ? C016 H014b 2.76(3) . . ? C016 H015a 2.10(3) . . ? C016 H015b 2.08(3) . . ? C016 H031 2.78(3) . . ? C021 C023 2.530(3) . . ? C021 C024 2.958(4) . . ? C021 C025 2.523(4) . . ? C021 C031 2.951(3) . . ? C021 H011 2.78(3) . . ? C021 H022a 2.05(3) . . ? C021 H022b 2.07(3) . . ? C021 H023a 2.77(3) . . ? C021 H025a 2.73(3) . . ? C021 H026a 2.08(3) . . ? C021 H026b 2.10(3) . . ? C022 C024 2.533(4) . . ? C022 C025 2.952(4) . . ? C022 C026 2.527(4) . . ? C022 H021 2.07(3) . . ? C022 H023a 2.08(3) . . ? C022 H023b 2.07(3) . . ? C022 H026a 2.71(3) . . ? C023 C025 2.506(4) . . ? C023 C026 2.940(4) . . ? C023 H021 2.70(3) . . ? C023 H022a 2.03(3) . . ? C023 H022b 2.04(3) . . ? C023 H024a 2.12(3) . . ? C023 H024b 2.11(3) . . ? C023 H025a 2.73(3) . . ? C024 C026 2.514(4) . . ? C024 H022b 2.70(3) . . ? C024 H023a 1.99(3) . . ? C024 H023b 2.10(3) . . ? C024 H025a 2.09(3) . . ? C024 H025b 2.07(3) . . ? C024 H026a 2.70(3) . . ? C025 H021 2.68(3) . . ? C025 H023a 2.69(3) . . ? C025 H024a 2.08(3) . . ? C025 H024b 2.08(3) . . ? C025 H026a 2.07(3) . . ? C025 H026b 2.07(3) . . ? C026 H021 2.07(3) . . ? C026 H022b 2.71(3) . . ? C026 H024b 2.76(3) . . ? C026 H025a 2.09(3) . . ? C026 H025b 2.04(3) . . ? C031 C033 2.537(4) . . ? C031 C034 2.966(4) . . ? C031 C035 2.541(4) . . ? C031 H032a 2.10(3) . . ? C031 H032b 2.07(3) . . ? C031 H033b 2.76(3) . . ? C031 H035b 2.74(3) . . ? C031 H036a 2.07(3) . . ? C031 H036b 2.03(3) . . ? C032 C034 2.517(4) . . ? C032 C035 2.945(4) . . ? C032 C036 2.520(4) . . ? C032 H031 2.05(3) . . ? C032 H033a 2.07(3) . . ? C032 H033b 2.06(3) . . ? C032 H034a 2.77(3) . . ? C032 H036b 2.73(3) . . ? C033 C035 2.506(4) . . ? C033 C036 2.937(4) . . ? C033 H031 2.74(3) . . ? C033 H032a 2.13(3) . . ? C033 H032b 2.05(3) . . ? C033 H034a 2.12(4) . . ? C033 H034b 2.01(4) . . ? C033 H035b 2.69(3) . . ? C034 C036 2.512(4) . . ? C034 H032a 2.79(3) . . ? C034 H033a 2.10(3) . . ? C034 H033b 2.03(3) . . ? C034 H035a 2.09(3) . . ? C034 H035b 2.02(3) . . ? C034 H036b 2.73(3) . . ? C035 H031 2.73(3) . . ? C035 H033b 2.70(3) . . ? C035 H034a 2.08(3) . . ? C035 H034b 2.05(3) . . ? C035 H036a 2.08(3) . . ? C035 H036b 2.05(3) . . ? C036 H031 2.03(3) . . ? C036 H032a 2.77(3) . . ? C036 H034a 2.73(3) . . ? C036 H035a 2.09(3) . . ? C036 H035b 2.05(3) . . ? H131a H131b 1.54(6) . . ? H131a H131c 1.48(6) . . ? H131b H131c 1.52(5) . . ? H131b H24 2.55(5) . '7 645' ? H131c H036b 2.57(5) . . ? H151a H151b 1.49(6) . . ? H151a H151c 1.55(7) . . ? H151a H1b 2.48(6) . . ? H151a H013a 2.49(6) . 6 ? H151a H026b 2.50(6) . '1 655' ? H151b H151c 1.56(6) . . ? H231a H231b 1.55(6) . . ? H231a H231c 1.48(5) . . ? H231a H014a 2.47(5) . '4 655' ? H231b H231c 1.48(5) . . ? H251a H251b 1.51(6) . . ? H251a H251c 1.59(6) . . ? H251b H251c 1.50(7) . . ? H1a H1b 1.95(4) . . ? H1a H026a 2.52(4) . 6 ? H011 H012a 2.36(4) . . ? H011 H013a 2.56(4) . . ? H011 H016b 2.35(4) . . ? H011 H022b 2.27(4) . . ? H012a H012b 1.53(4) . . ? H012a H013a 2.43(4) . . ? H012a H013b 2.35(4) . . ? H012a H016b 2.47(4) . 6 ? H012b H013b 2.39(4) . . ? H012b H014b 2.60(4) . . ? H012b H036a 2.42(4) . . ? H013a H013b 1.58(4) . . ? H013a H014a 2.29(4) . . ? H013a H015a 2.46(4) . . ? H013a H026b 2.49(4) . 6 ? H013b H014a 2.27(4) . . ? H013b H014b 2.38(4) . . ? H013b H016b 2.44(4) . 6 ? H014a H014b 1.50(4) . . ? H014a H015a 2.29(4) . . ? H014a H015b 2.40(4) . . ? H014b H015b 2.35(4) . . ? H014b H024a 2.45(4) . '7 545' ? H015a H015b 1.60(4) . . ? H015a H016b 2.40(4) . . ? H015b H016a 2.34(4) . . ? H015b H016b 2.38(4) . . ? H016a H016b 1.62(4) . . ? H016a H024a 2.38(4) . '7 545' ? H016a H031 2.43(4) . . ? H016a H036a 2.18(4) . . ? H016b H026a 2.27(4) . . ? H016b H031 2.59(4) . . ? H021 H022a 2.33(4) . . ? H021 H023a 2.58(4) . . ? H021 H025a 2.49(4) . . ? H021 H026b 2.40(4) . . ? H021 H032b 2.35(4) . . ? H022a H022b 1.58(4) . . ? H022a H023a 2.33(4) . . ? H022a H023b 2.32(4) . . ? H022b H023b 2.34(4) . . ? H022b H026a 2.52(4) . . ? H023a H023b 1.50(5) . . ? H023a H024a 2.31(4) . . ? H023a H025a 2.55(4) . . ? H023b H024a 2.45(4) . . ? H023b H024b 2.43(5) . . ? H024a H024b 1.60(5) . . ? H024a H025a 2.38(4) . . ? H024a H025b 2.38(4) . . ? H024b H025b 2.37(5) . . ? H024b H026a 2.56(4) . . ? H025a H025b 1.58(4) . . ? H025a H026b 2.38(4) . . ? H025b H026a 2.35(4) . . ? H025b H026b 2.31(4) . . ? H026a H026b 1.60(4) . . ? H026b H031 2.45(4) . . ? H031 H032b 2.35(4) . . ? H031 H035b 2.60(4) . . ? H031 H036a 2.31(4) . . ? H032a H032b 1.58(4) . . ? H032a H033a 2.41(4) . . ? H032b H033a 2.34(4) . . ? H032b H033b 2.36(4) . . ? H033a H033b 1.55(4) . . ? H033a H034a 2.45(5) . . ? H033a H034b 2.35(5) . . ? H033b H034b 2.31(5) . . ? H033b H035b 2.53(4) . . ? H034a H034b 1.52(5) . . ? H034a H035a 2.35(5) . . ? H034a H036b 2.59(5) . . ? H034b H035a 2.38(5) . . ? H034b H035b 2.34(5) . . ? H035a H035b 1.61(4) . . ? H035a H036a 2.40(4) . . ? H035a H036b 2.34(4) . . ? H035b H036a 2.36(4) . . ? H036a H036b 1.53(4) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2496 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 17 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min 0 _reflns_limit_l_max 34 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 12.673 _diffrn_reflns_av_sigmaI/netI .033 _diffrn_reflns_theta_min 1.6 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .04 _refine_ls_wR_factor_all .047 _refine_ls_goodness_of_fit_all 1.178 _refine_ls_shift/su_mean .002 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end