Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'ProfD Edwin Constable' _publ_contact_author_address ; Department of Chemistry University of Basel Spitalstrasse 51 Basel CH 4056 SWITZERLAND ; _publ_contact_author_email EDWIN.CONSTABLE@UNIBAS.CH _publ_section_title ; Self-assembly of a novel pentanuclear centred-tetrahedral silver species ; loop_ _publ_author_name 'Edwin Constable' 'Catherine E. Housecroft' 'Markus Neuburger' 'Sebastien Reymann' 'Sylvia Schaffner' data_sr1218n _database_code_depnum_ccdc_archive 'CCDC 231789' _audit_creation_date 04-12-02 _audit_creation_method CRYSTALS_ver_12-03-99 # 2100942 sr1218n_173k #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 25.1896(3) _cell_angle_alpha 90 _cell_length_b 15.2357(2) _cell_angle_beta 106.6790(7) _cell_length_c 27.9532(3) _cell_angle_gamma 90 _cell_volume 10276.6 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Ag ' -1.0850 1.1010 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.1790 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'Si ' 0.0720 0.0710 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937 1.1407 International_Tables_Vol_IV_Table_2.2B 'B ' 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 International_Tables_Vol_IV_Table_2.2B 'F ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C78 H89.50 Ag5 B5 F20 N19.50 O1 Si4 ' _chemical_formula_moiety ' C78 H89.50 Ag5 B5 F20 N19.50 O1 Si4 ' _chemical_compound_source ; ? ; _chemical_formula_weight 2401.90 _cell_measurement_reflns_used 22689 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 173 _cell_formula_units_Z 4 _exptl_crystal_description ' block ' _exptl_crystal_colour ' yellow ' _exptl_crystal_size_min 0.16 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 1.552 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 4773.353 _exptl_absorpt_coefficient_mu 1.069 # Sheldrick geometric definitions 0.82 0.84 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method '\f & \w scans' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_T_max 0.84 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 173 _diffrn_reflns_number 43740 _reflns_number_total 23151 _diffrn_reflns_av_R_equivalents 0.02 # Number of reflections with Friedels Law is 23151 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 23476 _diffrn_measured_fraction_theta_max 0.986 _reflns_number_gt 12698 _diffrn_reflns_theta_min 5.00 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _reflns_limit_h_min -32 _reflns_limit_h_max 31 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 36 _refine_diff_density_min -0.76 _refine_diff_density_max 1.27 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 12698 _refine_ls_number_parameters 1315 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.0510 _refine_ls_goodness_of_fit_ref 1.0127 _refine_ls_shift/su_max 0.021883 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 1.12 0.585 1.14 0.118 0.338 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type AG1 AG 0.403511(19) 0.10167(3) 0.821397(16) 0.0492 1.0000 Uani AG2 AG 0.40317(2) 0.13110(3) 0.625537(16) 0.0492 1.0000 Uani AG3 AG 0.618354(18) 0.13030(3) 0.783730(14) 0.0456 1.0000 Uani AG4 AG 0.520859(19) -0.18024(3) 0.744324(16) 0.0484 1.0000 Uani AG5 AG 0.486749(16) 0.04591(3) 0.743203(14) 0.0402 1.0000 Uani N1 N 0.48485(19) 0.1581(3) 0.85619(15) 0.0429 1.0000 Uani N2 N 0.45569(18) 0.1916(3) 0.74666(14) 0.0383 1.0000 Uani N3 N 0.41992(19) 0.2137(3) 0.70236(15) 0.0433 1.0000 Uani N4 N 0.3564(3) 0.2564(4) 0.60927(19) 0.0799 1.0000 Uani N5 N 0.42402(19) -0.0047(3) 0.61495(15) 0.0421 1.0000 Uani N6 N 0.39388(18) 0.0020(3) 0.71199(15) 0.0427 1.0000 Uani N7 N 0.36484(18) 0.0315(3) 0.74246(16) 0.0417 1.0000 Uani N8 N 0.3155(2) 0.0653(3) 0.81471(16) 0.0467 1.0000 Uani N9 N 0.68148(18) 0.1177(3) 0.86233(16) 0.0435 1.0000 Uani N10 N 0.58984(17) 0.0175(3) 0.83171(14) 0.0389 1.0000 Uani N11 N 0.53973(17) -0.0218(3) 0.81769(14) 0.0358 1.0000 Uani N12 N 0.45916(18) -0.1668(3) 0.78517(14) 0.0384 1.0000 Uani N13 N 0.5759(2) -0.2534(3) 0.70524(19) 0.0536 1.0000 Uani N14 N 0.56500(18) -0.0757(3) 0.70525(16) 0.0418 1.0000 Uani N15 N 0.55107(18) 0.0085(3) 0.69997(15) 0.0391 1.0000 Uani N16 N 0.57269(18) 0.1987(3) 0.71397(15) 0.0409 1.0000 Uani N17 N 0.6195(4) -0.2183(7) 0.8215(3) 0.1221 1.0000 Uani N18 N 0.6926(3) 0.0275(5) 0.7634(2) 0.0765 1.0000 Uani C1 C 0.5157(3) 0.1321(4) 0.90166(19) 0.0526 1.0000 Uani C2 C 0.5679(3) 0.1662(4) 0.9239(2) 0.0610 1.0000 Uani C3 C 0.5909(3) 0.2243(4) 0.8985(2) 0.0582 1.0000 Uani C4 C 0.5602(2) 0.2509(4) 0.8510(2) 0.0467 1.0000 Uani C5 C 0.5070(2) 0.2176(3) 0.83161(17) 0.0399 1.0000 Uani C6 C 0.4704(2) 0.2510(3) 0.78340(18) 0.0393 1.0000 Uani C7 C 0.4531(2) 0.3392(3) 0.77832(19) 0.0428 1.0000 Uani C8 C 0.4167(2) 0.3599(4) 0.7319(2) 0.0485 1.0000 Uani C9 C 0.4000(2) 0.2942(3) 0.69553(19) 0.0440 1.0000 Uani C10 C 0.3576(3) 0.3103(4) 0.6475(2) 0.0620 1.0000 Uani C11 C 0.3185(3) 0.3788(4) 0.6428(3) 0.0714 1.0000 Uani C12 C 0.2779(4) 0.3901(6) 0.5973(3) 0.0935 1.0000 Uani C13 C 0.2796(5) 0.3360(7) 0.5582(3) 0.1313 1.0000 Uani C14 C 0.3177(5) 0.2693(7) 0.5657(3) 0.1148 1.0000 Uani C15 C 0.4639(3) 0.3782(6) 0.8888(3) 0.0780 1.0000 Uani C16 C 0.5394(3) 0.4747(5) 0.8354(4) 0.0835 1.0000 Uani C17 C 0.4194(3) 0.5175(5) 0.8102(3) 0.0854 1.0000 Uani C18 C 0.4569(3) -0.0284(4) 0.58676(19) 0.0511 1.0000 Uani C19 C 0.4741(3) -0.1128(4) 0.5838(2) 0.0552 1.0000 Uani C20 C 0.4566(3) -0.1774(4) 0.6104(2) 0.0550 1.0000 Uani C21 C 0.4214(3) -0.1542(4) 0.6384(2) 0.0526 1.0000 Uani C22 C 0.4062(2) -0.0679(3) 0.63993(17) 0.0397 1.0000 Uani C23 C 0.3680(2) -0.0406(3) 0.66979(17) 0.0383 1.0000 Uani C24 C 0.3116(2) -0.0576(3) 0.65480(19) 0.0454 1.0000 Uani C25 C 0.2830(2) -0.0299(4) 0.6878(2) 0.0479 1.0000 Uani C26 C 0.3109(2) 0.0154(3) 0.73124(19) 0.0418 1.0000 Uani C27 C 0.2828(2) 0.0467(4) 0.7685(2) 0.0476 1.0000 Uani C28 C 0.2261(3) 0.0551(4) 0.7560(3) 0.0601 1.0000 Uani C29 C 0.2017(3) 0.0768(5) 0.7925(3) 0.0687 1.0000 Uani C30 C 0.2336(3) 0.0912(5) 0.8400(3) 0.0660 1.0000 Uani C31 C 0.2902(3) 0.0886(4) 0.8492(2) 0.0596 1.0000 Uani C32 C 0.2952(8) -0.2123(9) 0.5760(7) 0.0935 0.5000 Uani C33 C 0.1954(4) -0.1054(13) 0.5918(6) 0.0712 0.5000 Uani C34 C 0.2741(7) -0.017(1) 0.5474(5) 0.0811 0.5000 Uani C320 C 0.2759(6) -0.2289(5) 0.5973(4) 0.0555 0.5000 Uani C330 C 0.1961(4) -0.0752(11) 0.5795(6) 0.0685 0.5000 Uani C340 C 0.2995(5) -0.073(1) 0.5410(3) 0.0567 0.5000 Uani C35 C 0.7285(2) 0.1657(4) 0.8751(2) 0.0497 1.0000 Uani C36 C 0.7737(3) 0.1444(5) 0.9136(3) 0.0693 1.0000 Uani C37 C 0.7716(3) 0.0681(6) 0.9404(3) 0.0893 1.0000 Uani C38 C 0.7234(3) 0.0194(5) 0.9284(3) 0.0725 1.0000 Uani C39 C 0.6792(2) 0.0462(3) 0.88960(18) 0.0409 1.0000 Uani C40 C 0.6260(2) -0.0042(3) 0.87595(16) 0.0352 1.0000 Uani C41 C 0.6125(2) -0.0664(4) 0.90672(18) 0.0443 1.0000 Uani C42 C 0.5625(2) -0.1086(3) 0.89328(17) 0.0374 1.0000 Uani C43 C 0.5268(2) -0.0817(3) 0.84688(18) 0.0387 1.0000 Uani C44 C 0.4691(2) -0.1183(3) 0.82684(17) 0.0374 1.0000 Uani C45 C 0.4289(2) -0.1018(3) 0.85081(19) 0.0420 1.0000 Uani C46 C 0.3766(2) -0.1374(4) 0.8318(2) 0.0499 1.0000 Uani C47 C 0.3660(2) -0.1893(4) 0.7897(2) 0.0522 1.0000 Uani C48 C 0.4079(2) -0.2028(4) 0.7675(2) 0.0473 1.0000 Uani C49 C 0.5142(3) -0.2949(4) 0.8920(2) 0.0680 1.0000 Uani C50 C 0.5036(3) -0.1687(5) 0.9734(2) 0.0704 1.0000 Uani C51 C 0.6170(3) -0.2390(5) 0.9740(3) 0.0802 1.0000 Uani C52 C 0.5871(4) -0.3372(4) 0.7150(3) 0.0691 1.0000 Uani C53 C 0.6359(4) -0.3761(5) 0.7119(3) 0.0845 1.0000 Uani C54 C 0.6750(4) -0.3231(5) 0.6999(4) 0.0933 1.0000 Uani C55 C 0.6624(4) -0.2378(5) 0.6870(3) 0.0787 1.0000 Uani C56 C 0.6123(3) -0.2032(4) 0.6903(2) 0.0510 1.0000 Uani C57 C 0.5987(2) -0.1094(3) 0.68093(19) 0.0423 1.0000 Uani C58 C 0.6200(2) -0.0587(4) 0.64944(18) 0.0441 1.0000 Uani C59 C 0.6070(2) 0.0301(3) 0.64367(17) 0.0401 1.0000 Uani C60 C 0.5715(2) 0.0605(3) 0.67137(17) 0.0386 1.0000 Uani C61 C 0.5540(2) 0.1543(3) 0.67072(18) 0.0414 1.0000 Uani C62 C 0.5210(2) 0.1928(4) 0.6269(2) 0.0488 1.0000 Uani C63 C 0.5073(3) 0.2806(4) 0.6282(2) 0.0555 1.0000 Uani C64 C 0.5268(3) 0.3263(4) 0.6714(2) 0.0557 1.0000 Uani C65 C 0.5594(3) 0.2845(4) 0.7139(2) 0.0517 1.0000 Uani C66 C 0.6967(3) 0.0352(5) 0.5901(3) 0.0630 1.0000 Uani C67 C 0.6761(4) 0.1952(5) 0.6484(3) 0.0774 1.0000 Uani C68 C 0.5937(3) 0.1435(6) 0.5475(3) 0.0769 1.0000 Uani C69 C 0.6417(4) -0.2819(8) 0.8366(3) 0.0997 1.0000 Uani C70 C 0.6692(4) -0.3598(8) 0.8570(5) 0.1233 1.0000 Uani C71 C 0.7182(3) -0.0308(6) 0.7815(3) 0.0735 1.0000 Uani C72 C 0.7506(6) -0.1031(8) 0.8056(5) 0.1362 1.0000 Uani SI1 SI 0.47093(7) 0.42664(11) 0.82969(7) 0.0537 1.0000 Uani SI2 SI 0.26966(8) -0.10635(13) 0.59203(6) 0.0595 1.0000 Uani SI3 SI 0.54853(7) -0.20313(11) 0.93346(6) 0.0502 1.0000 Uani SI4 SI 0.64315(7) 0.10298(11) 0.60621(6) 0.0478 1.0000 Uani B1 B 0.3015(3) 0.2936(4) 0.7744(2) 0.0719 1.0000 Uani B2 B 0.3792(3) -0.0052(4) 0.9629(2) 0.0733 1.0000 Uani B3 B 0.6857(3) 0.3752(6) 0.7984(3) 0.1200 1.0000 Uani B4 B 0.4070(4) 0.1508(6) 0.4867(3) 0.1215 1.0000 Uani B5 B 0.4402(4) -0.4122(5) 0.6655(3) 0.1129 1.0000 Uani F1 F 0.25851(15) 0.2736(3) 0.79126(17) 0.0847 1.0000 Uani F5 F 0.33254(19) 0.0379(3) 0.96746(15) 0.0902 1.0000 Uani F6 F 0.41755(19) -0.0095(3) 1.00737(14) 0.0854 1.0000 Uani F7 F 0.39995(19) 0.0363(3) 0.92891(15) 0.0913 1.0000 Uani F8 F 0.3636(2) -0.0874(3) 0.9451(2) 0.1220 1.0000 Uani F9 F 0.6556(3) 0.4318(4) 0.7653(3) 0.1885 1.0000 Uani F10 F 0.73828(19) 0.3995(5) 0.8186(3) 0.1489 1.0000 Uani F11 F 0.6605(3) 0.3575(6) 0.8339(3) 0.1965 1.0000 Uani F12 F 0.6886(3) 0.2964(4) 0.7754(3) 0.1653 1.0000 Uani F13 F 0.3803(3) 0.1934(4) 0.44492(19) 0.1451 1.0000 Uani F14 F 0.4341(3) 0.0812(5) 0.4743(3) 0.1554 1.0000 Uani F15 F 0.4436(4) 0.2024(6) 0.5183(3) 0.2415 1.0000 Uani F16 F 0.3709(3) 0.1189(5) 0.5103(3) 0.1640 1.0000 Uani F17 F 0.4415(4) -0.3445(4) 0.6964(3) 0.1664 1.0000 Uani F18 F 0.4635(3) -0.3881(4) 0.6297(2) 0.1391 1.0000 Uani F19 F 0.4710(4) -0.4790(4) 0.6917(3) 0.1805 1.0000 Uani F20 F 0.3884(3) -0.4415(7) 0.6459(4) 0.2190 1.0000 Uani F2 F 0.3072(4) 0.3743(4) 0.7632(4) 0.0722 0.5000 Uani F3 F 0.3478(3) 0.2705(6) 0.8160(3) 0.0954 0.5000 Uani F4 F 0.3055(5) 0.2354(5) 0.7388(3) 0.0958 0.5000 Uani F22 F 0.2738(5) 0.3348(8) 0.7270(3) 0.1318 0.5000 Uani F23 F 0.3306(4) 0.3620(6) 0.8001(5) 0.1093 0.5000 Uani F24 F 0.3319(4) 0.2320(5) 0.7641(4) 0.0850 0.5000 Uani N19 N 0.2311(7) 0.204(1) 1.0488(5) 0.1503 1.0000 Uani C73 C 0.1955(8) 0.178(1) 1.0226(6) 0.1249 1.0000 Uani C74 C 0.149(1) 0.144(1) 0.9887(7) 0.1767 1.0000 Uani N20 N 0.292(1) 0.1291(15) 0.6131(11) 0.1536 0.5000 Uani C75 C 0.2501(15) 0.1689(17) 0.6213(12) 0.1525 0.5000 Uani C76 C 0.2019(9) 0.1885(16) 0.6264(9) 0.1131 0.5000 Uani C77 C 0.1585(12) 0.1818(15) 0.5762(8) 0.1583 0.5000 Uani C78 C 0.1346(11) 0.1001(13) 0.5586(6) 0.1412 0.5000 Uani C79 C 0.1111(9) 0.1034(16) 0.5064(7) 0.2046 0.5000 Uani C80 C 0.1476(12) 0.1466(13) 0.4844(8) 0.2243 0.5000 Uani C81 C 0.1762(13) 0.0845(16) 0.4634(11) 0.2125 0.5000 Uani C82 C 0.2236(11) 0.124(2) 0.4555(11) 0.1752 0.5000 Uani O1 O 0.5854(12) 0.5169(19) 0.5363(14) 0.1166 0.2500 Uani O2 O 0.5787(13) 0.528(2) 0.5728(17) 0.1201 0.2500 Uani O3 O 0.5989(15) 0.491(3) 0.5967(16) 0.1257 0.2500 Uani O4 O 0.6185(14) 0.440(2) 0.6033(14) 0.1286 0.2500 Uani H11 H 0.5011(3) 0.0886(4) 0.91923(19) 0.0615 1.0000 Uiso H21 H 0.5879(3) 0.1490(4) 0.9573(2) 0.0668 1.0000 Uiso H31 H 0.6277(3) 0.2464(4) 0.9131(2) 0.0658 1.0000 Uiso H41 H 0.5753(2) 0.2915(4) 0.8321(2) 0.0543 1.0000 Uiso H81 H 0.4031(2) 0.4187(4) 0.7249(2) 0.0565 1.0000 Uiso H111 H 0.3198(3) 0.4169(4) 0.6705(3) 0.0790 1.0000 Uiso H121 H 0.2497(4) 0.4341(6) 0.5933(3) 0.1005 1.0000 Uiso H131 H 0.2541(5) 0.3451(7) 0.5257(3) 0.1367 1.0000 Uiso H141 H 0.3165(5) 0.2301(7) 0.5385(3) 0.1251 1.0000 Uiso H151 H 0.4273(3) 0.3544(6) 0.8831(3) 0.0922 1.0000 Uiso H152 H 0.4700(3) 0.4229(6) 0.9140(3) 0.0922 1.0000 Uiso H153 H 0.4908(3) 0.3323(6) 0.8997(3) 0.0922 1.0000 Uiso H161 H 0.5401(3) 0.4983(5) 0.8038(4) 0.0959 1.0000 Uiso H162 H 0.5466(3) 0.5208(5) 0.8599(4) 0.0959 1.0000 Uiso H163 H 0.5674(3) 0.4302(5) 0.8457(4) 0.0959 1.0000 Uiso H171 H 0.4225(3) 0.5432(5) 0.7798(3) 0.0937 1.0000 Uiso H172 H 0.4266(3) 0.5615(5) 0.8359(3) 0.0937 1.0000 Uiso H173 H 0.3827(3) 0.4946(5) 0.8050(3) 0.0937 1.0000 Uiso H181 H 0.4688(3) 0.0161(4) 0.56781(19) 0.0608 1.0000 Uiso H191 H 0.4980(3) -0.1269(4) 0.5636(2) 0.0652 1.0000 Uiso H201 H 0.4685(3) -0.2371(4) 0.6096(2) 0.0648 1.0000 Uiso H211 H 0.4078(3) -0.1981(4) 0.6566(2) 0.0612 1.0000 Uiso H251 H 0.2441(2) -0.0418(4) 0.6808(2) 0.0552 1.0000 Uiso H281 H 0.2039(3) 0.0459(4) 0.7222(3) 0.0725 1.0000 Uiso H291 H 0.1621(3) 0.0817(5) 0.7844(3) 0.0865 1.0000 Uiso H301 H 0.2171(3) 0.1029(5) 0.8664(3) 0.0841 1.0000 Uiso H311 H 0.3129(3) 0.1042(4) 0.8820(2) 0.0737 1.0000 Uiso H321 H 0.2921(8) -0.2558(9) 0.5999(7) 0.1063 0.5000 Uiso H322 H 0.3333(8) -0.2065(9) 0.5765(7) 0.1063 0.5000 Uiso H323 H 0.2735(8) -0.2298(9) 0.5433(7) 0.1063 0.5000 Uiso H331 H 0.1728(4) -0.1294(13) 0.5608(6) 0.0782 0.5000 Uiso H332 H 0.1911(4) -0.1402(13) 0.6190(6) 0.0782 0.5000 Uiso H333 H 0.1840(4) -0.0462(13) 0.5953(6) 0.0782 0.5000 Uiso H341 H 0.2604(7) 0.037(1) 0.5572(5) 0.0933 0.5000 Uiso H342 H 0.3120(7) -0.010(1) 0.5476(5) 0.0933 0.5000 Uiso H343 H 0.2522(7) -0.033(1) 0.5144(5) 0.0933 0.5000 Uiso H3201 H 0.2609 -0.2489 0.6233 0.0662 0.5000 Uiso H3202 H 0.3142 -0.2453 0.6051 0.0662 0.5000 Uiso H3203 H 0.2557 -0.2551 0.5661 0.0662 0.5000 Uiso H3301 H 0.1751 -0.0995 0.5481 0.0754 0.5000 Uiso H3302 H 0.1821 -0.0973 0.6056 0.0754 0.5000 Uiso H3303 H 0.1929 -0.0124 0.5782 0.0754 0.5000 Uiso H3401 H 0.2972 -0.0108 0.5370 0.0652 0.5000 Uiso H3402 H 0.3376 -0.0913 0.5493 0.0652 0.5000 Uiso H3403 H 0.2791 -0.1011 0.5104 0.0652 0.5000 Uiso H351 H 0.7301(2) 0.2176(4) 0.8561(2) 0.0596 1.0000 Uiso H361 H 0.8062(3) 0.1808(5) 0.9219(3) 0.0784 1.0000 Uiso H371 H 0.8032(3) 0.0497(6) 0.9669(3) 0.0952 1.0000 Uiso H381 H 0.7207(3) -0.0326(5) 0.9469(3) 0.0790 1.0000 Uiso H411 H 0.6389(2) -0.0801(4) 0.93815(18) 0.0516 1.0000 Uiso H451 H 0.4374(2) -0.0660(3) 0.88030(19) 0.0506 1.0000 Uiso H461 H 0.3481(2) -0.1261(4) 0.8476(2) 0.0621 1.0000 Uiso H471 H 0.3302(2) -0.2156(4) 0.7760(2) 0.0609 1.0000 Uiso H481 H 0.4004(2) -0.2393(4) 0.7383(2) 0.0565 1.0000 Uiso H491 H 0.4788(3) -0.2756(4) 0.8711(2) 0.0808 1.0000 Uiso H492 H 0.5090(3) -0.3436(4) 0.9120(2) 0.0808 1.0000 Uiso H493 H 0.5369(3) -0.3126(4) 0.8714(2) 0.0808 1.0000 Uiso H501 H 0.4978(3) -0.2178(5) 0.9927(2) 0.0877 1.0000 Uiso H502 H 0.5215(3) -0.1223(5) 0.9954(2) 0.0877 1.0000 Uiso H503 H 0.4686(3) -0.1483(5) 0.9524(2) 0.0877 1.0000 Uiso H511 H 0.6344(3) -0.1913(5) 0.9952(3) 0.0913 1.0000 Uiso H512 H 0.6121(3) -0.2876(5) 0.9942(3) 0.0913 1.0000 Uiso H513 H 0.6400(3) -0.2566(5) 0.9536(3) 0.0913 1.0000 Uiso H521 H 0.5604(4) -0.3728(4) 0.7247(3) 0.0874 1.0000 Uiso H531 H 0.6423(4) -0.4378(5) 0.7178(3) 0.1098 1.0000 Uiso H541 H 0.7107(4) -0.3464(5) 0.7007(4) 0.1238 1.0000 Uiso H551 H 0.6878(4) -0.2018(5) 0.6758(3) 0.1033 1.0000 Uiso H581 H 0.6435(2) -0.0849(4) 0.63177(18) 0.0533 1.0000 Uiso H621 H 0.5081(2) 0.1592(4) 0.5968(2) 0.0571 1.0000 Uiso H631 H 0.4844(3) 0.3088(4) 0.5988(2) 0.0645 1.0000 Uiso H641 H 0.5180(3) 0.3874(4) 0.6726(2) 0.0663 1.0000 Uiso H651 H 0.5730(3) 0.3178(4) 0.7441(2) 0.0617 1.0000 Uiso H661 H 0.6791(3) -0.0118(5) 0.5684(3) 0.0775 1.0000 Uiso H662 H 0.7213(3) 0.0113(5) 0.6200(3) 0.0775 1.0000 Uiso H663 H 0.7172(3) 0.0710(5) 0.5734(3) 0.0775 1.0000 Uiso H671 H 0.6479(4) 0.2296(5) 0.6564(3) 0.0966 1.0000 Uiso H672 H 0.7007(4) 0.1718(5) 0.6786(3) 0.0966 1.0000 Uiso H673 H 0.6966(4) 0.2315(5) 0.6320(3) 0.0966 1.0000 Uiso H681 H 0.6130(3) 0.1795(6) 0.5298(3) 0.0942 1.0000 Uiso H682 H 0.5652(3) 0.1774(6) 0.5554(3) 0.0942 1.0000 Uiso H683 H 0.5773(3) 0.0944(6) 0.5270(3) 0.0942 1.0000 Uiso H701 H 0.6750(4) -0.3955(8) 0.8306(5) 0.1433 1.0000 Uiso H702 H 0.7043(4) -0.3456(8) 0.8802(5) 0.1433 1.0000 Uiso H703 H 0.6471(4) -0.3915(8) 0.8740(5) 0.1433 1.0000 Uiso H721 H 0.7530(6) -0.1460(8) 0.7811(5) 0.1663 1.0000 Uiso H722 H 0.7871(6) -0.0831(8) 0.8231(5) 0.1663 1.0000 Uiso H723 H 0.7336(6) -0.1291(8) 0.8288(5) 0.1663 1.0000 Uiso H741 H 0.1426 0.1741 0.9576 0.2142 1.0000 Uiso H742 H 0.1179 0.1498 1.0014 0.2142 1.0000 Uiso H743 H 0.1554 0.0824 0.9837 0.2142 1.0000 Uiso H761 H 0.2019 0.2486 0.6366 0.1367 0.5000 Uiso H762 H 0.1942 0.1511 0.6512 0.1367 0.5000 Uiso H763 H 0.1741 0.1802 0.5951 0.1367 0.5000 Uiso H771 H 0.1746 0.1792 0.6118 0.1856 0.5000 Uiso H772 H 0.1306 0.2266 0.5683 0.1856 0.5000 Uiso H773 H 0.1870 0.1957 0.5607 0.1856 0.5000 Uiso H781 H 0.1064 0.0865 0.5743 0.1632 0.5000 Uiso H782 H 0.1628 0.0556 0.5667 0.1632 0.5000 Uiso H791 H 0.0766 0.1349 0.4988 0.2245 0.5000 Uiso H792 H 0.1045 0.0449 0.4935 0.2245 0.5000 Uiso H801 H 0.1737 0.1804 0.5092 0.2629 0.5000 Uiso H802 H 0.1267 0.1851 0.4584 0.2629 0.5000 Uiso H811 H 0.1872 0.0358 0.4859 0.2417 0.5000 Uiso H812 H 0.1523 0.0639 0.4322 0.2417 0.5000 Uiso H821 H 0.2430 0.0813 0.4413 0.2089 0.5000 Uiso H822 H 0.2476 0.1442 0.4866 0.2089 0.5000 Uiso H823 H 0.2126 0.1722 0.4328 0.2089 0.5000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0531(3) 0.0469(2) 0.0433(2) -0.00413(17) 0.00670(18) -0.00430(19) Ag2 0.0673(3) 0.0360(2) 0.0445(2) -0.00157(17) 0.01632(19) 0.00371(19) Ag3 0.0509(2) 0.0442(2) 0.03658(19) 0.00413(16) 0.00416(16) -0.00194(18) Ag4 0.0543(2) 0.0459(2) 0.0488(2) -0.00573(18) 0.02089(19) -0.00180(19) Ag5 0.0408(2) 0.0387(2) 0.03771(18) -0.00067(15) 0.00579(15) 0.00581(16) N1 0.053(3) 0.035(2) 0.036(2) -0.0067(17) 0.0064(19) 0.0019(19) N2 0.044(2) 0.035(2) 0.0313(19) -0.0016(16) 0.0038(16) 0.0057(18) N3 0.053(3) 0.039(2) 0.033(2) 0.0013(17) 0.0053(18) 0.009(2) N4 0.116(5) 0.071(4) 0.037(2) -0.005(2) -0.004(3) 0.047(4) N5 0.052(3) 0.039(2) 0.034(2) -0.0076(17) 0.0121(19) 0.0018(19) N6 0.046(2) 0.041(2) 0.039(2) -0.0043(18) 0.0091(19) 0.0010(19) N7 0.046(2) 0.035(2) 0.040(2) -0.0017(17) 0.0059(18) -0.0001(18) N8 0.059(3) 0.041(2) 0.043(2) 0.0023(18) 0.019(2) 0.001(2) N9 0.038(2) 0.046(2) 0.045(2) -0.0011(19) 0.0099(18) -0.0006(19) N10 0.042(2) 0.036(2) 0.0325(19) 0.0014(16) 0.0020(17) 0.0017(18) N11 0.041(2) 0.032(2) 0.0337(19) -0.0007(15) 0.0087(17) 0.0022(16) N12 0.043(2) 0.038(2) 0.035(2) -0.0005(17) 0.0135(17) -0.0023(18) N13 0.063(3) 0.044(3) 0.057(3) -0.003(2) 0.022(2) 0.004(2) N14 0.045(2) 0.041(2) 0.039(2) -0.0000(18) 0.0130(19) 0.0057(19) N15 0.044(2) 0.036(2) 0.034(2) -0.0049(17) 0.0075(17) -0.0004(18) N16 0.046(2) 0.036(2) 0.035(2) 0.0028(17) 0.0031(17) 0.0007(18) N17 0.150(7) 0.140(7) 0.067(4) -0.011(5) 0.018(4) 0.071(6) N18 0.065(4) 0.094(5) 0.068(4) -0.018(3) 0.016(3) 0.017(3) C1 0.074(4) 0.045(3) 0.035(2) -0.002(2) 0.009(3) 0.008(3) C2 0.078(4) 0.048(3) 0.041(3) -0.005(3) -0.008(3) 0.017(3) C3 0.051(3) 0.063(4) 0.050(3) -0.017(3) -0.001(3) 0.008(3) C4 0.042(3) 0.047(3) 0.047(3) -0.009(2) 0.006(2) 0.002(2) C5 0.047(3) 0.036(2) 0.033(2) -0.0077(19) 0.004(2) 0.003(2) C6 0.034(2) 0.044(3) 0.037(2) -0.007(2) 0.0051(19) 0.001(2) C7 0.046(3) 0.033(2) 0.046(3) -0.007(2) 0.008(2) 0.002(2) C8 0.054(3) 0.039(3) 0.048(3) -0.005(2) 0.007(2) 0.007(2) C9 0.054(3) 0.035(3) 0.039(3) 0.003(2) 0.007(2) 0.007(2) C10 0.086(4) 0.041(3) 0.046(3) -0.005(2) -0.002(3) 0.021(3) C11 0.088(5) 0.052(4) 0.058(4) -0.004(3) -0.005(3) 0.031(3) C12 0.098(5) 0.077(5) 0.077(5) -0.006(4) -0.020(4) 0.042(4) C13 0.162(8) 0.122(7) 0.058(4) -0.018(5) -0.053(5) 0.076(6) C14 0.169(8) 0.101(6) 0.043(4) -0.013(4) -0.020(5) 0.072(6) C15 0.074(4) 0.099(5) 0.058(4) -0.032(4) 0.013(3) 0.020(4) C16 0.059(4) 0.056(4) 0.125(6) -0.026(4) 0.009(4) -0.005(3) C17 0.065(4) 0.063(4) 0.106(6) -0.038(4) -0.010(4) 0.018(3) C18 0.059(3) 0.058(3) 0.035(3) -0.006(2) 0.011(2) -0.005(3) C19 0.062(4) 0.056(4) 0.045(3) -0.011(3) 0.011(3) 0.010(3) C20 0.063(4) 0.050(3) 0.049(3) -0.013(3) 0.011(3) 0.010(3) C21 0.068(4) 0.034(3) 0.051(3) -0.002(2) 0.009(3) 0.003(2) C22 0.043(3) 0.036(2) 0.032(2) -0.0044(19) -0.001(2) -0.004(2) C23 0.051(3) 0.030(2) 0.032(2) 0.0019(18) 0.010(2) 0.002(2) C24 0.056(3) 0.041(3) 0.036(2) -0.001(2) 0.006(2) -0.008(2) C25 0.044(3) 0.046(3) 0.048(3) 0.004(2) 0.004(2) -0.017(2) C26 0.042(3) 0.038(3) 0.041(3) 0.004(2) 0.006(2) -0.006(2) C27 0.047(3) 0.039(3) 0.055(3) 0.006(2) 0.011(2) -0.009(2) C28 0.054(3) 0.061(4) 0.067(4) -0.002(3) 0.019(3) -0.013(3) C29 0.059(4) 0.069(4) 0.089(5) -0.002(4) 0.038(4) -0.018(3) C30 0.073(4) 0.065(4) 0.073(4) 0.003(3) 0.041(4) -0.010(3) C31 0.074(4) 0.058(4) 0.052(3) 0.006(3) 0.027(3) 0.006(3) C32 0.084(7) 0.101(7) 0.081(7) -0.019(6) -0.000(6) -0.004(6) C33 0.061(5) 0.086(7) 0.049(6) -0.004(6) -0.014(5) -0.016(6) C34 0.083(6) 0.098(7) 0.052(6) 0.004(5) 0.004(5) -0.029(6) C320 0.061(5) 0.061(5) 0.043(5) -0.019(4) 0.013(4) -0.013(5) C330 0.071(5) 0.067(7) 0.051(6) 0.002(6) -0.010(5) -0.003(5) C340 0.063(5) 0.070(6) 0.030(4) -0.002(4) 0.002(4) -0.027(5) C35 0.044(3) 0.048(3) 0.057(3) -0.007(3) 0.014(2) -0.008(2) C36 0.052(4) 0.072(4) 0.071(4) -0.002(3) -0.001(3) -0.020(3) C37 0.064(4) 0.090(5) 0.083(5) 0.020(4) -0.027(4) -0.015(4) C38 0.059(4) 0.063(4) 0.075(4) 0.019(3) -0.013(3) -0.014(3) C39 0.045(3) 0.040(3) 0.037(2) -0.005(2) 0.009(2) 0.002(2) C40 0.036(2) 0.038(2) 0.030(2) -0.0041(18) 0.0064(18) 0.005(2) C41 0.053(3) 0.045(3) 0.031(2) 0.000(2) 0.006(2) 0.008(2) C42 0.046(3) 0.032(2) 0.034(2) 0.0007(18) 0.011(2) -0.001(2) C43 0.045(3) 0.035(2) 0.035(2) -0.0047(19) 0.010(2) 0.003(2) C44 0.048(3) 0.028(2) 0.035(2) 0.0040(18) 0.009(2) 0.001(2) C45 0.052(3) 0.036(2) 0.039(2) 0.003(2) 0.014(2) -0.003(2) C46 0.048(3) 0.052(3) 0.055(3) 0.006(3) 0.023(2) -0.004(3) C47 0.045(3) 0.048(3) 0.059(3) 0.005(3) 0.008(3) -0.009(2) C48 0.053(3) 0.047(3) 0.041(3) -0.003(2) 0.013(2) -0.008(2) C49 0.102(5) 0.043(3) 0.057(3) 0.009(3) 0.019(3) -0.003(3) C50 0.099(5) 0.071(4) 0.049(3) 0.006(3) 0.033(3) -0.010(4) C51 0.084(5) 0.072(5) 0.072(4) 0.035(4) 0.003(4) 0.003(4) C52 0.102(5) 0.040(3) 0.075(4) 0.001(3) 0.043(4) 0.009(3) C53 0.127(6) 0.047(4) 0.100(5) 0.017(4) 0.066(5) 0.030(4) C54 0.113(6) 0.072(5) 0.125(6) 0.031(5) 0.082(5) 0.048(5) C55 0.089(5) 0.074(5) 0.095(5) 0.024(4) 0.062(4) 0.030(4) C56 0.063(3) 0.042(3) 0.050(3) 0.003(2) 0.018(3) 0.006(3) C57 0.043(3) 0.043(3) 0.038(2) -0.000(2) 0.006(2) 0.002(2) C58 0.045(3) 0.053(3) 0.035(2) -0.002(2) 0.013(2) 0.002(2) C59 0.042(3) 0.044(3) 0.030(2) 0.000(2) 0.005(2) -0.003(2) C60 0.041(3) 0.041(3) 0.030(2) -0.0022(19) 0.005(2) -0.000(2) C61 0.047(3) 0.039(3) 0.037(2) 0.002(2) 0.012(2) 0.001(2) C62 0.054(3) 0.052(3) 0.037(3) 0.004(2) 0.007(2) 0.003(3) C63 0.062(4) 0.050(3) 0.049(3) 0.011(3) 0.007(3) 0.008(3) C64 0.072(4) 0.038(3) 0.056(3) 0.004(3) 0.016(3) 0.005(3) C65 0.066(4) 0.034(3) 0.054(3) 0.005(2) 0.016(3) -0.003(3) C66 0.055(3) 0.075(4) 0.063(4) 0.002(3) 0.024(3) -0.005(3) C67 0.087(5) 0.073(5) 0.082(5) -0.011(4) 0.040(4) -0.024(4) C68 0.075(4) 0.109(6) 0.051(3) 0.026(4) 0.025(3) 0.004(4) C69 0.081(5) 0.129(8) 0.082(5) 0.000(5) 0.013(4) 0.036(6) C70 0.084(6) 0.125(8) 0.150(9) 0.032(7) 0.016(6) 0.027(6) C71 0.076(5) 0.077(5) 0.068(4) -0.010(4) 0.022(4) 0.019(4) C72 0.190(9) 0.113(8) 0.113(7) 0.027(6) 0.055(7) 0.074(7) Si1 0.0443(8) 0.0444(8) 0.062(1) -0.0227(7) -0.0018(7) 0.0048(7) Si2 0.062(1) 0.0726(11) 0.0375(7) -0.0087(7) 0.0041(7) -0.0246(9) Si3 0.063(1) 0.0437(8) 0.0419(8) 0.0096(6) 0.0120(7) 0.0012(7) Si4 0.0514(9) 0.0527(9) 0.0400(7) 0.0042(6) 0.0144(6) -0.0041(7) B1 0.077(4) 0.056(3) 0.094(4) 0.001(3) 0.043(3) -0.001(3) B2 0.095(5) 0.073(4) 0.060(4) -0.018(3) 0.034(3) -0.009(4) B3 0.074(5) 0.101(5) 0.185(7) 0.056(5) 0.038(5) -0.019(5) B4 0.147(7) 0.156(7) 0.063(5) 0.003(5) 0.032(4) 0.010(5) B5 0.140(5) 0.057(4) 0.193(7) 0.007(4) 0.131(5) -0.003(4) F1 0.064(2) 0.080(3) 0.115(3) 0.022(3) 0.034(2) 0.003(2) F5 0.115(3) 0.103(3) 0.056(2) -0.001(2) 0.030(2) 0.014(3) F6 0.112(3) 0.076(3) 0.065(2) -0.004(2) 0.021(2) -0.006(2) F7 0.100(3) 0.110(4) 0.066(2) 0.009(2) 0.028(2) 0.008(3) F8 0.130(4) 0.099(4) 0.135(4) -0.050(3) 0.035(4) -0.024(3) F9 0.166(6) 0.119(5) 0.255(8) 0.106(5) 0.018(6) 0.002(5) F10 0.070(3) 0.196(6) 0.184(6) -0.055(5) 0.040(4) -0.043(4) F11 0.125(5) 0.221(7) 0.286(8) 0.152(6) 0.126(5) 0.057(5) F12 0.155(5) 0.088(4) 0.211(7) 0.025(4) -0.014(5) -0.020(4) F13 0.202(6) 0.097(4) 0.085(3) 0.002(3) -0.041(4) 0.027(4) F14 0.157(5) 0.157(6) 0.174(6) 0.048(5) 0.083(5) 0.045(5) F15 0.226(7) 0.28(1) 0.134(6) -0.028(6) -0.080(6) -0.036(8) F16 0.197(6) 0.175(7) 0.150(6) -0.005(5) 0.098(5) 0.001(6) F17 0.272(7) 0.077(4) 0.207(6) -0.008(4) 0.159(6) 0.021(5) F18 0.176(5) 0.116(4) 0.171(5) -0.007(4) 0.122(5) -0.037(4) F19 0.252(7) 0.077(4) 0.226(7) 0.031(4) 0.091(6) 0.036(5) F20 0.146(5) 0.266(9) 0.283(9) -0.038(8) 0.123(6) -0.053(6) F2 0.088(5) 0.034(3) 0.105(6) 0.004(4) 0.045(5) 0.003(4) F3 0.064(5) 0.085(6) 0.123(7) 0.014(5) 0.004(4) -0.009(4) F4 0.164(8) 0.059(5) 0.079(6) -0.004(4) 0.060(6) -0.020(6) F22 0.156(8) 0.121(8) 0.121(7) 0.037(7) 0.045(7) 0.013(7) F23 0.083(6) 0.093(7) 0.147(8) -0.035(6) 0.026(6) -0.007(5) F24 0.079(5) 0.055(5) 0.126(8) 0.009(5) 0.038(5) 0.018(4) N19 0.192(9) 0.15(1) 0.134(9) 0.016(7) 0.082(8) 0.052(9) C73 0.16(1) 0.097(8) 0.13(1) 0.000(7) 0.057(8) 0.015(8) C74 0.257(11) 0.100(8) 0.177(12) 0.015(8) 0.070(11) -0.02(1) N20 0.13(1) 0.111(12) 0.238(16) -0.028(12) 0.081(12) 0.003(11) C75 0.174(12) 0.082(11) 0.157(15) 0.034(12) -0.024(14) -0.016(13) C76 0.091(9) 0.129(13) 0.124(12) -0.039(11) 0.038(9) 0.04(1) C77 0.190(11) 0.128(12) 0.146(13) 0.073(11) 0.031(12) 0.065(12) C78 0.196(11) 0.12(1) 0.10(1) 0.033(9) 0.02(1) 0.09(1) C79 0.238(11) 0.180(13) 0.145(11) 0.10(1) -0.026(11) 0.070(12) C80 0.209(11) 0.262(14) 0.188(14) 0.035(13) 0.033(12) 0.047(13) C81 0.183(11) 0.248(14) 0.174(13) 0.058(13) -0.002(13) 0.063(13) C82 0.151(11) 0.221(15) 0.150(13) 0.046(13) 0.038(12) 0.112(12) O1 0.093(8) 0.09(1) 0.17(1) -0.04(1) 0.040(9) 0.002(9) O2 0.098(8) 0.101(9) 0.17(1) -0.037(9) 0.048(8) 0.004(8) O3 0.108(8) 0.11(1) 0.167(9) -0.036(9) 0.048(8) 0.003(8) O4 0.111(9) 0.110(11) 0.169(11) -0.03(1) 0.05(1) 0.006(9) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 . Ag5 . 3.5392(6) yes Ag1 . N1 . 2.177(5) yes Ag1 . N7 . 2.393(4) yes Ag1 . N8 . 2.241(5) yes Ag2 . N3 . 2.419(4) yes Ag2 . N4 . 2.220(5) yes Ag2 . N5 . 2.176(4) yes Ag3 . Ag5 . 3.4308(6) yes Ag3 . N9 . 2.321(4) yes Ag3 . N10 . 2.413(4) yes Ag3 . N16 . 2.219(4) yes Ag3 . N18 . 2.624(6) yes Ag4 . Ag5 . 3.5491(6) yes Ag4 . N12 . 2.186(4) yes Ag4 . N13 . 2.287(5) yes Ag4 . N14 . 2.380(4) yes Ag5 . N2 . 2.364(4) yes Ag5 . N6 . 2.347(4) yes Ag5 . N11 . 2.364(4) yes Ag5 . N15 . 2.353(4) yes N1 . C1 . 1.345(7) yes N1 . C5 . 1.351(7) yes N2 . N3 . 1.348(5) yes N2 . C6 . 1.339(6) yes N3 . C9 . 1.318(7) yes N4 . C10 . 1.341(8) yes N4 . C14 . 1.338(9) yes N5 . C18 . 1.345(7) yes N5 . C22 . 1.340(7) yes N6 . N7 . 1.349(6) yes N6 . C23 . 1.340(6) yes N7 . C26 . 1.327(7) yes N8 . C27 . 1.348(7) yes N8 . C31 . 1.347(8) yes N9 . C35 . 1.349(7) yes N9 . C39 . 1.340(7) yes N10 . N11 . 1.349(6) yes N10 . C40 . 1.349(6) yes N11 . C43 . 1.326(6) yes N12 . C44 . 1.341(6) yes N12 . C48 . 1.358(7) yes N13 . C52 . 1.319(8) yes N13 . C56 . 1.351(8) yes N14 . N15 . 1.326(6) yes N14 . C57 . 1.334(7) yes N15 . C60 . 1.330(7) yes N16 . C61 . 1.347(6) yes N16 . C65 . 1.349(7) yes N17 . C69 . 1.137(12) yes N18 . C71 . 1.128(9) yes C1 . C2 . 1.383(9) yes C1 . H11 . 0.960 no C2 . C3 . 1.36(1) yes C2 . H21 . 0.960 no C3 . C4 . 1.391(8) yes C3 . H31 . 0.960 no C4 . C5 . 1.388(8) yes C4 . H41 . 0.960 no C5 . C6 . 1.488(7) yes C6 . C7 . 1.406(7) yes C7 . C8 . 1.393(7) yes C7 . Si1 . 1.915(5) yes C8 . C9 . 1.403(7) yes C8 . H81 . 0.960 no C9 . C10 . 1.477(8) yes C10 . C11 . 1.416(9) yes C11 . C12 . 1.396(9) yes C11 . H111 . 0.960 no C12 . C13 . 1.377(12) yes C12 . H121 . 0.960 no C13 . C14 . 1.373(12) yes C13 . H131 . 0.960 no C14 . H141 . 0.960 no C15 . Si1 . 1.863(8) yes C15 . H151 . 0.960 no C15 . H152 . 0.960 no C15 . H153 . 0.960 no C16 . Si1 . 1.839(8) yes C16 . H161 . 0.960 no C16 . H162 . 0.960 no C16 . H163 . 0.960 no C17 . Si1 . 1.869(7) yes C17 . H171 . 0.960 no C17 . H172 . 0.960 no C17 . H173 . 0.960 no C18 . C19 . 1.368(8) yes C18 . H181 . 0.960 no C19 . C20 . 1.382(9) yes C19 . H191 . 0.960 no C20 . C21 . 1.385(9) yes C20 . H201 . 0.960 no C21 . C22 . 1.374(7) yes C21 . H211 . 0.960 no C22 . C23 . 1.504(7) yes C23 . C24 . 1.385(8) yes C24 . C25 . 1.390(8) yes C24 . Si2 . 1.919(5) yes C25 . C26 . 1.397(7) yes C25 . H251 . 0.960 no C26 . C27 . 1.495(8) yes C27 . C28 . 1.374(8) yes C28 . C29 . 1.38(1) yes C28 . H281 . 0.960 no C29 . C30 . 1.36(1) yes C29 . H291 . 0.960 no C30 . C31 . 1.38(1) yes C30 . H301 . 0.960 no C31 . H311 . 0.960 no C32 . C320 . 0.90(2) yes C32 . Si2 . 1.839(9) yes C32 . H321 . 0.960 no C32 . H322 . 0.960 no C32 . H323 . 0.960 no C32 . H3202 . 0.958 no C32 . H3203 . 1.154 no C33 . C330 . 0.58(2) yes C33 . Si2 . 1.869(9) yes C33 . H331 . 0.960 no C33 . H332 . 0.960 no C33 . H333 . 0.960 no C33 . H3301 . 1.184 no C33 . H3302 . 0.593 no C34 . C340 . 1.11(2) yes C34 . Si2 . 1.868(8) yes C34 . H341 . 0.960 no C34 . H342 . 0.960 no C34 . H343 . 0.960 no C34 . H3401 . 0.728 no C320 . Si2 . 1.876(8) yes C320 . H321 . 0.568(17) no C320 . H3201 . 0.960 no C320 . H3202 . 0.960 no C320 . H3203 . 0.960 no C330 . Si2 . 1.846(9) yes C330 . H331 . 1.06(3) no C330 . H333 . 0.75(3) no C330 . H3301 . 0.960 no C330 . H3302 . 0.960 no C330 . H3303 . 0.960 no C340 . Si2 . 1.862(8) yes C340 . H342 . 1.022(18) no C340 . H3401 . 0.961 no C340 . H3402 . 0.959 no C340 . H3403 . 0.960 no C35 . C36 . 1.363(9) yes C35 . H351 . 0.960 no C36 . C37 . 1.393(11) yes C36 . H361 . 0.960 no C37 . C38 . 1.38(1) yes C37 . H371 . 0.960 no C38 . C39 . 1.374(8) yes C38 . H381 . 0.960 no C39 . C40 . 1.495(7) yes C40 . C41 . 1.386(7) yes C41 . C42 . 1.368(8) yes C41 . H411 . 0.960 no C42 . C43 . 1.411(7) yes C42 . Si3 . 1.920(5) yes C43 . C44 . 1.505(7) yes C44 . C45 . 1.388(7) yes C45 . C46 . 1.383(8) yes C45 . H451 . 0.960 no C46 . C47 . 1.379(8) yes C46 . H461 . 0.960 no C47 . C48 . 1.385(8) yes C47 . H471 . 0.960 no C48 . H481 . 0.960 no C49 . Si3 . 1.863(7) yes C49 . H491 . 0.960 no C49 . H492 . 0.960 no C49 . H493 . 0.960 no C50 . Si3 . 1.877(7) yes C50 . H501 . 0.960 no C50 . H502 . 0.960 no C50 . H503 . 0.960 no C51 . Si3 . 1.854(7) yes C51 . H511 . 0.960 no C51 . H512 . 0.960 no C51 . H513 . 0.960 no C52 . C53 . 1.390(11) yes C52 . H521 . 0.960 no C53 . C54 . 1.388(12) yes C53 . H531 . 0.960 no C54 . C55 . 1.36(1) yes C54 . H541 . 0.960 no C55 . C56 . 1.395(9) yes C55 . H551 . 0.960 no C56 . C57 . 1.474(8) yes C57 . C58 . 1.389(8) yes C58 . C59 . 1.390(8) yes C58 . H581 . 0.960 no C59 . C60 . 1.418(7) yes C59 . Si4 . 1.925(5) yes C60 . C61 . 1.494(7) yes C61 . C62 . 1.396(7) yes C62 . C63 . 1.383(8) yes C62 . H621 . 0.960 no C63 . C64 . 1.360(9) yes C63 . H631 . 0.960 no C64 . C65 . 1.388(8) yes C64 . H641 . 0.960 no C65 . H651 . 0.960 no C66 . Si4 . 1.854(7) yes C66 . H661 . 0.960 no C66 . H662 . 0.960 no C66 . H663 . 0.960 no C67 . Si4 . 1.869(7) yes C67 . H671 . 0.960 no C67 . H672 . 0.960 no C67 . H673 . 0.960 no C68 . Si4 . 1.858(7) yes C68 . H681 . 0.960 no C68 . H682 . 0.960 no C68 . H683 . 0.960 no C69 . C70 . 1.411(14) yes C70 . H701 . 0.960 no C70 . H702 . 0.960 no C70 . H703 . 0.960 no C71 . C72 . 1.421(12) yes C72 . H721 . 0.960 no C72 . H722 . 0.960 no C72 . H723 . 0.960 no B1 . F1 . 1.336(6) yes B1 . F2 . 1.287(6) yes B1 . F3 . 1.434(7) yes B1 . F4 . 1.356(7) yes B1 . F22 . 1.452(7) yes B1 . F23 . 1.355(7) yes B1 . F24 . 1.294(7) yes B2 . F5 . 1.383(7) yes B2 . F6 . 1.339(7) yes B2 . F7 . 1.365(7) yes B2 . F8 . 1.365(7) yes B3 . F9 . 1.331(7) yes B3 . F10 . 1.335(7) yes B3 . F11 . 1.349(7) yes B3 . F12 . 1.373(8) yes B4 . F13 . 1.336(7) yes B4 . F14 . 1.360(8) yes B4 . F15 . 1.334(8) yes B4 . F16 . 1.358(8) yes B5 . F17 . 1.339(7) yes B5 . F18 . 1.350(7) yes B5 . F19 . 1.359(7) yes B5 . F20 . 1.337(7) yes F2 . F22 . 1.269(12) yes F2 . F23 . 1.046(11) yes F3 . F23 . 1.490(12) yes F3 . F24 . 1.507(12) yes F4 . F24 . 0.823(12) yes N19 . C73 . 1.061(18) yes C73 . C74 . 1.38(2) yes C74 . H741 . 0.957 no C74 . H742 . 0.961 no C74 . H743 . 0.962 no N20 . C75 . 1.28(4) yes C75 . C76 . 1.30(4) yes C76 . C77 . 1.52(3) yes C76 . H761 . 0.959 no C76 . H762 . 0.960 no C76 . H763 . 0.960 no C76 . H771 . 0.705 no C77 . C78 . 1.41(1) yes C77 . H763 . 0.561 no C77 . H771 . 0.962 no C77 . H772 . 0.960 no C77 . H773 . 0.962 no C78 . C79 . 1.409(9) yes C78 . H781 . 0.959 no C78 . H782 . 0.961 no C79 . C80 . 1.41(1) yes C79 . H791 . 0.962 no C79 . H792 . 0.958 no C80 . C81 . 1.41(1) yes C80 . H801 . 0.958 no C80 . H802 . 0.963 no C81 . C82 . 1.41(1) yes C81 . H811 . 0.961 no C81 . H812 . 0.961 no C82 . H821 . 0.962 no C82 . H822 . 0.959 no C82 . H823 . 0.961 no O1 . O2 . 1.09(4) yes O1 . O3 . 1.67(6) yes O2 . O3 . 0.91(5) yes O2 . O4 . 1.74(5) yes O3 . O4 . 0.90(4) yes H321 . H3202 . 0.558 no H331 . H3301 . 0.591 no H332 . H3302 . 0.755 no H333 . H3302 . 0.838 no H333 . H3303 . 0.777 no H342 . H3401 . 0.406 no H763 . H771 . 0.463 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Ag5 . Ag1 . N1 . 73.87(11) yes Ag5 . Ag1 . N7 . 58.66(11) yes N1 . Ag1 . N7 . 132.08(16) yes Ag5 . Ag1 . N8 . 129.54(12) yes N1 . Ag1 . N8 . 156.47(16) yes N7 . Ag1 . N8 . 71.42(16) yes N3 . Ag2 . N4 . 71.44(16) yes N3 . Ag2 . N5 . 128.90(14) yes N4 . Ag2 . N5 . 157.55(19) yes Ag5 . Ag3 . N9 . 128.03(11) yes Ag5 . Ag3 . N10 . 60.20(9) yes N9 . Ag3 . N10 . 69.34(14) yes Ag5 . Ag3 . N16 . 71.21(11) yes N9 . Ag3 . N16 . 155.80(16) yes N10 . Ag3 . N16 . 131.39(15) yes Ag5 . Ag3 . N18 . 112.71(15) yes N9 . Ag3 . N18 . 79.53(18) yes N10 . Ag3 . N18 . 92.3(2) yes N16 . Ag3 . N18 . 108.18(19) yes Ag5 . Ag4 . N12 . 72.97(11) yes Ag5 . Ag4 . N13 . 130.37(13) yes N12 . Ag4 . N13 . 156.14(17) yes Ag5 . Ag4 . N14 . 59.3(1) yes N12 . Ag4 . N14 . 132.28(15) yes N13 . Ag4 . N14 . 71.34(16) yes Ag1 . Ag5 . Ag3 . 113.184(14) yes Ag1 . Ag5 . Ag4 . 114.355(15) yes Ag3 . Ag5 . Ag4 . 98.765(14) yes Ag1 . Ag5 . N2 . 59.19(11) yes Ag3 . Ag5 . N2 . 86.2(1) yes Ag4 . Ag5 . N2 . 173.23(11) yes Ag1 . Ag5 . N6 . 66.0(1) yes Ag3 . Ag5 . N6 . 174.26(11) yes Ag4 . Ag5 . N6 . 86.55(11) yes N2 . Ag5 . N6 . 88.64(15) yes Ag1 . Ag5 . N11 . 81.1(1) yes Ag3 . Ag5 . N11 . 68.0(1) yes Ag4 . Ag5 . N11 . 59.62(9) yes N2 . Ag5 . N11 . 118.92(13) yes N6 . Ag5 . N11 . 116.99(15) yes Ag1 . Ag5 . N15 . 173.1(1) yes Ag3 . Ag5 . N15 . 61.2(1) yes Ag4 . Ag5 . N15 . 64.4(1) yes N2 . Ag5 . N15 . 122.23(15) yes N6 . Ag5 . N15 . 119.99(14) yes N11 . Ag5 . N15 . 92.79(14) yes Ag1 . N1 . C1 . 121.4(4) yes Ag1 . N1 . C5 . 120.8(3) yes C1 . N1 . C5 . 117.8(5) yes Ag5 . N2 . N3 . 109.8(3) yes Ag5 . N2 . C6 . 130.1(3) yes N3 . N2 . C6 . 120.0(4) yes Ag2 . N3 . N2 . 125.8(3) yes Ag2 . N3 . C9 . 113.2(3) yes N2 . N3 . C9 . 119.5(4) yes Ag2 . N4 . C10 . 118.3(4) yes Ag2 . N4 . C14 . 121.2(5) yes C10 . N4 . C14 . 118.6(6) yes Ag2 . N5 . C18 . 123.2(4) yes Ag2 . N5 . C22 . 118.9(3) yes C18 . N5 . C22 . 117.8(5) yes Ag5 . N6 . N7 . 109.5(3) yes Ag5 . N6 . C23 . 130.3(4) yes N7 . N6 . C23 . 120.1(4) yes Ag1 . N7 . N6 . 125.4(3) yes Ag1 . N7 . C26 . 114.7(3) yes N6 . N7 . C26 . 119.6(4) yes Ag1 . N8 . C27 . 116.7(4) yes Ag1 . N8 . C31 . 122.3(4) yes C27 . N8 . C31 . 117.3(5) yes Ag3 . N9 . C35 . 121.1(4) yes Ag3 . N9 . C39 . 118.4(3) yes C35 . N9 . C39 . 117.9(5) yes Ag3 . N10 . N11 . 123.9(3) yes Ag3 . N10 . C40 . 116.9(3) yes N11 . N10 . C40 . 119.1(4) yes Ag5 . N11 . N10 . 107.9(3) yes Ag5 . N11 . C43 . 131.7(3) yes N10 . N11 . C43 . 120.1(4) yes Ag4 . N12 . C44 . 121.4(3) yes Ag4 . N12 . C48 . 121.1(3) yes C44 . N12 . C48 . 117.4(5) yes Ag4 . N13 . C52 . 119.7(4) yes Ag4 . N13 . C56 . 115.5(4) yes C52 . N13 . C56 . 119.3(6) yes Ag4 . N14 . N15 . 123.7(3) yes Ag4 . N14 . C57 . 115.2(3) yes N15 . N14 . C57 . 120.2(4) yes Ag5 . N15 . N14 . 112.1(3) yes Ag5 . N15 . C60 . 127.4(3) yes N14 . N15 . C60 . 120.5(4) yes Ag3 . N16 . C61 . 120.8(3) yes Ag3 . N16 . C65 . 121.5(4) yes C61 . N16 . C65 . 117.6(4) yes Ag3 . N18 . C71 . 136.4(6) yes N1 . C1 . C2 . 122.1(6) yes N1 . C1 . H11 . 118.9(4) no C2 . C1 . H11 . 119.0(4) no C1 . C2 . C3 . 120.0(5) yes C1 . C2 . H21 . 120.0(4) no C3 . C2 . H21 . 120.0(4) no C2 . C3 . C4 . 118.8(6) yes C2 . C3 . H31 . 120.6(4) no C4 . C3 . H31 . 120.6(4) no C3 . C4 . C5 . 118.4(6) yes C3 . C4 . H41 . 120.8(4) no C5 . C4 . H41 . 120.8(3) no N1 . C5 . C4 . 122.7(5) yes N1 . C5 . C6 . 116.8(4) yes C4 . C5 . C6 . 120.5(5) yes N2 . C6 . C5 . 115.2(4) yes N2 . C6 . C7 . 124.0(4) yes C5 . C6 . C7 . 120.8(4) yes C6 . C7 . C8 . 114.3(5) yes C6 . C7 . Si1 . 126.1(4) yes C8 . C7 . Si1 . 119.4(4) yes C7 . C8 . C9 . 119.6(5) yes C7 . C8 . H81 . 120.2(3) no C9 . C8 . H81 . 120.2(3) no N3 . C9 . C8 . 122.4(5) yes N3 . C9 . C10 . 115.6(5) yes C8 . C9 . C10 . 121.9(5) yes N4 . C10 . C9 . 117.9(5) yes N4 . C10 . C11 . 121.4(6) yes C9 . C10 . C11 . 120.6(5) yes C10 . C11 . C12 . 118.9(6) yes C10 . C11 . H111 . 120.5(4) no C12 . C11 . H111 . 120.5(4) no C11 . C12 . C13 . 117.9(7) yes C11 . C12 . H121 . 121.0(4) no C13 . C12 . H121 . 121.1(4) no C12 . C13 . C14 . 120.1(7) yes C12 . C13 . H131 . 119.9(4) no C14 . C13 . H131 . 120.0(4) no N4 . C14 . C13 . 122.9(7) yes N4 . C14 . H141 . 118.6(4) no C13 . C14 . H141 . 118.6(4) no Si1 . C15 . H151 . 109.5(3) no Si1 . C15 . H152 . 109.5(2) no H151 . C15 . H152 . 109.476 no Si1 . C15 . H153 . 109.5(2) no H151 . C15 . H153 . 109.476 no H152 . C15 . H153 . 109.476 no Si1 . C16 . H161 . 109.5(3) no Si1 . C16 . H162 . 109.5(3) no H161 . C16 . H162 . 109.476 no Si1 . C16 . H163 . 109.5(3) no H161 . C16 . H163 . 109.476 no H162 . C16 . H163 . 109.476 no Si1 . C17 . H171 . 109.5(3) no Si1 . C17 . H172 . 109.5(2) no H171 . C17 . H172 . 109.476 no Si1 . C17 . H173 . 109.5(3) no H171 . C17 . H173 . 109.476 no H172 . C17 . H173 . 109.475 no N5 . C18 . C19 . 123.2(6) yes N5 . C18 . H181 . 118.4(3) no C19 . C18 . H181 . 118.4(4) no C18 . C19 . C20 . 118.7(6) yes C18 . C19 . H191 . 120.6(4) no C20 . C19 . H191 . 120.7(3) no C19 . C20 . C21 . 118.6(6) yes C19 . C20 . H201 . 120.7(3) no C21 . C20 . H201 . 120.8(4) no C20 . C21 . C22 . 119.4(6) yes C20 . C21 . H211 . 120.3(4) no C22 . C21 . H211 . 120.3(4) no N5 . C22 . C21 . 122.3(5) yes N5 . C22 . C23 . 117.0(4) yes C21 . C22 . C23 . 120.7(5) yes N6 . C23 . C22 . 113.2(4) yes N6 . C23 . C24 . 123.7(5) yes C22 . C23 . C24 . 123.0(4) yes C23 . C24 . C25 . 115.1(5) yes C23 . C24 . Si2 . 126.6(4) yes C25 . C24 . Si2 . 118.1(4) yes C24 . C25 . C26 . 120.0(5) yes C24 . C25 . H251 . 120.0(3) no C26 . C25 . H251 . 120.0(3) no N7 . C26 . C25 . 121.4(5) yes N7 . C26 . C27 . 115.7(4) yes C25 . C26 . C27 . 122.9(5) yes N8 . C27 . C26 . 117.0(5) yes N8 . C27 . C28 . 121.9(6) yes C26 . C27 . C28 . 121.1(5) yes C27 . C28 . C29 . 119.1(7) yes C27 . C28 . H281 . 120.4(4) no C29 . C28 . H281 . 120.5(4) no C28 . C29 . C30 . 120.0(7) yes C28 . C29 . H291 . 120.0(4) no C30 . C29 . H291 . 120.0(4) no C29 . C30 . C31 . 118.0(6) yes C29 . C30 . H301 . 121.0(4) no C31 . C30 . H301 . 121.0(4) no N8 . C31 . C30 . 123.4(6) yes N8 . C31 . H311 . 118.3(4) no C30 . C31 . H311 . 118.3(4) no C320 . C32 . Si2 . 78.2(9) yes C320 . C32 . H321 . 35.3(11) no Si2 . C32 . H321 . 109.4(7) no C320 . C32 . H322 . 137.6(15) no Si2 . C32 . H322 . 109.5(7) no H321 . C32 . H322 . 109.476 no C320 . C32 . H323 . 106.4(14) no Si2 . C32 . H323 . 109.4(5) no H321 . C32 . H323 . 109.476 no H322 . C32 . H323 . 109.476 no C320 . C32 . H3202 . 61.966 no Si2 . C32 . H3202 . 112.317 no H321 . C32 . H3202 . 33.856 no H322 . C32 . H3202 . 77.255 no H323 . C32 . H3202 . 132.187 no C320 . C32 . H3203 . 53.980 no Si2 . C32 . H3203 . 102.554 no H321 . C32 . H3203 . 62.611 no H322 . C32 . H3203 . 147.528 no H323 . C32 . H3203 . 52.991 no H3202 . C32 . H3203 . 95.397 no C330 . C33 . Si2 . 78.7(13) yes C330 . C33 . H331 . 83.1(29) no Si2 . C33 . H331 . 109.4(5) no C330 . C33 . H332 . 160.4(29) no Si2 . C33 . H332 . 109.5(5) no H331 . C33 . H332 . 109.476 no C330 . C33 . H333 . 51.1(27) no Si2 . C33 . H333 . 109.5(6) no H331 . C33 . H333 . 109.476 no H332 . C33 . H333 . 109.476 no C330 . C33 . H3301 . 53.474 no Si2 . C33 . H3301 . 97.954 no H331 . C33 . H3301 . 29.748 no H332 . C33 . H3301 . 138.440 no H333 . C33 . H3301 . 88.908 no C330 . C33 . H3302 . 110.066 no Si2 . C33 . H3302 . 138.621 no H331 . C33 . H3302 . 111.722 no H332 . C33 . H3302 . 51.831 no H333 . C33 . H3302 . 59.872 no H3301 . C33 . H3302 . 120.157 no C340 . C34 . Si2 . 72.3(7) yes C340 . C34 . H341 . 166.6(10) no Si2 . C34 . H341 . 109.5(7) no C340 . C34 . H342 . 58.5(9) no Si2 . C34 . H342 . 109.5(6) no H341 . C34 . H342 . 109.476 no C340 . C34 . H343 . 81.6(9) no Si2 . C34 . H343 . 109.5(5) no H341 . C34 . H343 . 109.476 no H342 . C34 . H343 . 109.476 no C340 . C34 . H3401 . 58.481 no Si2 . C34 . H3401 . 124.973 no H341 . C34 . H3401 . 113.158 no H342 . C34 . H3401 . 22.967 no H343 . C34 . H3401 . 87.373 no C32 . C320 . Si2 . 73.7(8) yes C32 . C320 . H321 . 77.7(22) no Si2 . C320 . H321 . 140.4(24) no C32 . C320 . H3201 . 171.128 no Si2 . C320 . H3201 . 109.478 no H321 . C320 . H3201 . 95.450 no C32 . C320 . H3202 . 61.752 no Si2 . C320 . H3202 . 109.461 no H321 . C320 . H3202 . 31.246 no H3201 . C320 . H3202 . 109.535 no C32 . C320 . H3203 . 76.413 no Si2 . C320 . H3203 . 109.421 no H321 . C320 . H3203 . 89.462 no H3201 . C320 . H3203 . 109.475 no H3202 . C320 . H3203 . 109.458 no C33 . C330 . Si2 . 83.4(13) yes C33 . C330 . H331 . 64.1(25) no Si2 . C330 . H331 . 106.0(12) no C33 . C330 . H333 . 91.8(30) no Si2 . C330 . H333 . 126.6(20) no H331 . C330 . H333 . 119.3(18) no C33 . C330 . H3301 . 97.551 no Si2 . C330 . H3301 . 109.470 no H331 . C330 . H3301 . 33.585 no H333 . C330 . H3301 . 123.859 no C33 . C330 . H3302 . 35.456 no Si2 . C330 . H3302 . 109.466 no H331 . C330 . H3302 . 80.082 no H333 . C330 . H3302 . 57.147 no H3301 . C330 . H3302 . 109.524 no C33 . C330 . H3303 . 143.072 no Si2 . C330 . H3303 . 109.432 no H331 . C330 . H3303 . 136.918 no H333 . C330 . H3303 . 52.336 no H3301 . C330 . H3303 . 109.477 no H3302 . C330 . H3303 . 109.458 no C34 . C340 . Si2 . 72.9(7) yes C34 . C340 . H342 . 53.2(10) no Si2 . C340 . H342 . 106.7(10) no C34 . C340 . H3401 . 40.210 no Si2 . C340 . H3401 . 109.369 no H342 . C340 . H3401 . 23.370 no C34 . C340 . H3402 . 139.484 no Si2 . C340 . H3402 . 109.488 no H342 . C340 . H3402 . 89.537 no H3401 . C340 . H3402 . 109.536 no C34 . C340 . H3403 . 107.081 no Si2 . C340 . H3403 . 109.410 no H342 . C340 . H3403 . 129.624 no H3401 . C340 . H3403 . 109.418 no H3402 . C340 . H3403 . 109.607 no N9 . C35 . C36 . 123.5(6) yes N9 . C35 . H351 . 118.3(3) no C36 . C35 . H351 . 118.3(4) no C35 . C36 . C37 . 118.1(6) yes C35 . C36 . H361 . 121.0(4) no C37 . C36 . H361 . 121.0(4) no C36 . C37 . C38 . 119.0(6) yes C36 . C37 . H371 . 120.5(4) no C38 . C37 . H371 . 120.5(4) no C37 . C38 . C39 . 119.3(6) yes C37 . C38 . H381 . 120.4(4) no C39 . C38 . H381 . 120.3(4) no N9 . C39 . C38 . 122.2(5) yes N9 . C39 . C40 . 117.0(4) yes C38 . C39 . C40 . 120.8(5) yes N10 . C40 . C39 . 115.4(4) yes N10 . C40 . C41 . 121.0(5) yes C39 . C40 . C41 . 123.6(4) yes C40 . C41 . C42 . 121.5(5) yes C40 . C41 . H411 . 119.3(3) no C42 . C41 . H411 . 119.3(3) no C41 . C42 . C43 . 114.2(4) yes C41 . C42 . Si3 . 120.1(4) yes C43 . C42 . Si3 . 125.4(4) yes N11 . C43 . C42 . 124.1(5) yes N11 . C43 . C44 . 114.0(4) yes C42 . C43 . C44 . 121.9(4) yes N12 . C44 . C43 . 116.6(4) yes N12 . C44 . C45 . 122.6(5) yes C43 . C44 . C45 . 120.8(4) yes C44 . C45 . C46 . 119.3(5) yes C44 . C45 . H451 . 120.3(3) no C46 . C45 . H451 . 120.3(3) no C45 . C46 . C47 . 118.9(5) yes C45 . C46 . H461 . 120.6(3) no C47 . C46 . H461 . 120.6(3) no C46 . C47 . C48 . 118.8(5) yes C46 . C47 . H471 . 120.6(3) no C48 . C47 . H471 . 120.6(3) no N12 . C48 . C47 . 123.0(5) yes N12 . C48 . H481 . 118.5(3) no C47 . C48 . H481 . 118.5(3) no Si3 . C49 . H491 . 109.4(2) no Si3 . C49 . H492 . 109.5(2) no H491 . C49 . H492 . 109.475 no Si3 . C49 . H493 . 109.5(3) no H491 . C49 . H493 . 109.476 no H492 . C49 . H493 . 109.477 no Si3 . C50 . H501 . 109.5(2) no Si3 . C50 . H502 . 109.5(2) no H501 . C50 . H502 . 109.476 no Si3 . C50 . H503 . 109.4(2) no H501 . C50 . H503 . 109.475 no H502 . C50 . H503 . 109.476 no Si3 . C51 . H511 . 109.5(3) no Si3 . C51 . H512 . 109.5(2) no H511 . C51 . H512 . 109.476 no Si3 . C51 . H513 . 109.5(3) no H511 . C51 . H513 . 109.476 no H512 . C51 . H513 . 109.476 no N13 . C52 . C53 . 122.7(7) yes N13 . C52 . H521 . 118.7(4) no C53 . C52 . H521 . 118.7(4) no C52 . C53 . C54 . 118.0(6) yes C52 . C53 . H531 . 121.0(4) no C54 . C53 . H531 . 121.0(4) no C53 . C54 . C55 . 119.5(7) yes C53 . C54 . H541 . 120.3(4) no C55 . C54 . H541 . 120.3(5) no C54 . C55 . C56 . 119.3(7) yes C54 . C55 . H551 . 120.4(5) no C56 . C55 . H551 . 120.3(4) no N13 . C56 . C55 . 120.9(6) yes N13 . C56 . C57 . 117.4(5) yes C55 . C56 . C57 . 121.6(6) yes N14 . C57 . C56 . 115.7(5) yes N14 . C57 . C58 . 121.7(5) yes C56 . C57 . C58 . 122.6(5) yes C57 . C58 . C59 . 119.6(5) yes C57 . C58 . H581 . 120.1(3) no C59 . C58 . H581 . 120.2(3) no C58 . C59 . C60 . 114.7(5) yes C58 . C59 . Si4 . 119.5(4) yes C60 . C59 . Si4 . 125.4(4) yes N15 . C60 . C59 . 123.2(5) yes N15 . C60 . C61 . 114.4(4) yes C59 . C60 . C61 . 122.4(5) yes N16 . C61 . C60 . 116.4(4) yes N16 . C61 . C62 . 122.8(5) yes C60 . C61 . C62 . 120.8(5) yes C61 . C62 . C63 . 118.3(5) yes C61 . C62 . H621 . 120.8(3) no C63 . C62 . H621 . 120.8(3) no C62 . C63 . C64 . 119.2(5) yes C62 . C63 . H631 . 120.4(3) no C64 . C63 . H631 . 120.4(3) no C63 . C64 . C65 . 119.9(5) yes C63 . C64 . H641 . 120.0(3) no C65 . C64 . H641 . 120.0(3) no N16 . C65 . C64 . 122.1(5) yes N16 . C65 . H651 . 119.0(3) no C64 . C65 . H651 . 118.9(3) no Si4 . C66 . H661 . 109.5(2) no Si4 . C66 . H662 . 109.5(2) no H661 . C66 . H662 . 109.475 no Si4 . C66 . H663 . 109.5(2) no H661 . C66 . H663 . 109.475 no H662 . C66 . H663 . 109.477 no Si4 . C67 . H671 . 109.5(3) no Si4 . C67 . H672 . 109.5(3) no H671 . C67 . H672 . 109.476 no Si4 . C67 . H673 . 109.5(2) no H671 . C67 . H673 . 109.476 no H672 . C67 . H673 . 109.477 no Si4 . C68 . H681 . 109.5(2) no Si4 . C68 . H682 . 109.5(3) no H681 . C68 . H682 . 109.476 no Si4 . C68 . H683 . 109.4(3) no H681 . C68 . H683 . 109.476 no H682 . C68 . H683 . 109.476 no N17 . C69 . C70 . 178.0(11) yes C69 . C70 . H701 . 109.4(7) no C69 . C70 . H702 . 109.5(7) no H701 . C70 . H702 . 109.507 no C69 . C70 . H703 . 109.5(7) no H701 . C70 . H703 . 109.444 no H702 . C70 . H703 . 109.476 no N18 . C71 . C72 . 178.4(9) yes C71 . C72 . H721 . 109.5(6) no C71 . C72 . H722 . 109.4(7) no H721 . C72 . H722 . 109.500 no C71 . C72 . H723 . 109.5(6) no H721 . C72 . H723 . 109.452 no H722 . C72 . H723 . 109.475 no C7 . Si1 . C15 . 109.1(3) yes C7 . Si1 . C16 . 110.8(3) yes C15 . Si1 . C16 . 114.0(4) yes C7 . Si1 . C17 . 107.7(3) yes C15 . Si1 . C17 . 108.5(4) yes C16 . Si1 . C17 . 106.6(4) yes C24 . Si2 . C32 . 115.0(6) yes C24 . Si2 . C33 . 106.8(6) yes C32 . Si2 . C33 . 115.1(9) yes C24 . Si2 . C34 . 102.0(5) yes C32 . Si2 . C34 . 112.5(10) yes C33 . Si2 . C34 . 104.1(8) yes C24 . Si2 . C320 . 107.5(4) yes C32 . Si2 . C320 . 28.2(7) yes C33 . Si2 . C320 . 94.0(7) yes C34 . Si2 . C320 . 139.1(7) yes C24 . Si2 . C330 . 109.5(6) yes C32 . Si2 . C330 . 125.5(8) yes C33 . Si2 . C330 . 17.9(6) yes C34 . Si2 . C330 . 86.3(8) yes C320 . Si2 . C330 . 109.2(7) yes C24 . Si2 . C340 . 111.0(4) yes C32 . Si2 . C340 . 78.7(9) yes C33 . Si2 . C340 . 128.3(7) yes C34 . Si2 . C340 . 34.7(7) yes C320 . Si2 . C340 . 106.5(6) yes C330 . Si2 . C340 . 112.9(7) yes C42 . Si3 . C49 . 109.2(3) yes C42 . Si3 . C50 . 112.4(3) yes C49 . Si3 . C50 . 109.1(4) yes C42 . Si3 . C51 . 106.5(3) yes C49 . Si3 . C51 . 110.2(4) yes C50 . Si3 . C51 . 109.4(4) yes C59 . Si4 . C66 . 107.5(3) yes C59 . Si4 . C67 . 106.5(3) yes C66 . Si4 . C67 . 110.5(4) yes C59 . Si4 . C68 . 111.7(3) yes C66 . Si4 . C68 . 108.7(3) yes C67 . Si4 . C68 . 111.8(4) yes F1 . B1 . F2 . 117.5(5) yes F1 . B1 . F3 . 102.1(5) yes F2 . B1 . F3 . 108.1(6) yes F1 . B1 . F4 . 110.3(6) yes F2 . B1 . F4 . 114.2(6) yes F3 . B1 . F4 . 102.8(6) yes F1 . B1 . F22 . 101.2(6) yes F2 . B1 . F22 . 54.8(6) yes F3 . B1 . F22 . 155.9(7) yes F4 . B1 . F22 . 74.4(7) yes F1 . B1 . F23 . 111.0(6) yes F2 . B1 . F23 . 46.6(5) yes F3 . B1 . F23 . 64.5(6) yes F4 . B1 . F23 . 138.5(7) yes F22 . B1 . F23 . 101.3(6) yes F1 . B1 . F24 . 120.3(6) yes F2 . B1 . F24 . 121.6(7) yes F3 . B1 . F24 . 66.8(6) yes F4 . B1 . F24 . 36.1(5) yes F22 . B1 . F24 . 105.8(6) yes F23 . B1 . F24 . 114.3(6) yes F5 . B2 . F6 . 110.1(5) yes F5 . B2 . F7 . 110.5(5) yes F6 . B2 . F7 . 110.5(5) yes F5 . B2 . F8 . 107.9(5) yes F6 . B2 . F8 . 110.5(6) yes F7 . B2 . F8 . 107.3(5) yes F9 . B3 . F10 . 114.3(7) yes F9 . B3 . F11 . 110.3(7) yes F10 . B3 . F11 . 111.3(7) yes F9 . B3 . F12 . 109.7(7) yes F10 . B3 . F12 . 105.1(6) yes F11 . B3 . F12 . 105.7(6) yes F13 . B4 . F14 . 108.6(6) yes F13 . B4 . F15 . 111.8(7) yes F14 . B4 . F15 . 109.1(7) yes F13 . B4 . F16 . 111.1(7) yes F14 . B4 . F16 . 107.5(7) yes F15 . B4 . F16 . 108.7(7) yes F17 . B5 . F18 . 109.4(6) yes F17 . B5 . F19 . 109.0(7) yes F18 . B5 . F19 . 107.4(6) yes F17 . B5 . F20 . 111.3(7) yes F18 . B5 . F20 . 111.5(7) yes F19 . B5 . F20 . 108.1(7) yes B1 . F2 . F22 . 69.2(5) yes B1 . F2 . F23 . 70.1(5) yes F22 . F2 . F23 . 139.3(7) yes B1 . F3 . F23 . 55.2(4) yes B1 . F3 . F24 . 52.1(4) yes F23 . F3 . F24 . 95.9(6) yes B1 . F4 . F24 . 67.8(6) yes B1 . F22 . F2 . 56.0(4) yes B1 . F23 . F2 . 63.3(5) yes B1 . F23 . F3 . 60.3(4) yes F2 . F23 . F3 . 119.7(7) yes B1 . F24 . F3 . 61.1(5) yes B1 . F24 . F4 . 76.1(6) yes F3 . F24 . F4 . 136.8(8) yes N19 . C73 . C74 . 179.9(20) yes C73 . C74 . H741 . 109.619 no C73 . C74 . H742 . 109.349 no H741 . C74 . H742 . 109.693 no C73 . C74 . H743 . 109.292 no H741 . C74 . H743 . 109.616 no H742 . C74 . H743 . 109.257 no N20 . C75 . C76 . 164.5(28) yes C75 . C76 . C77 . 109.3(23) yes C75 . C76 . H761 . 109.464 no C77 . C76 . H761 . 106.177 no C75 . C76 . H762 . 109.416 no C77 . C76 . H762 . 112.828 no H761 . C76 . H762 . 109.588 no C75 . C76 . H763 . 109.249 no C77 . C76 . H763 . 3.868 no H761 . C76 . H763 . 109.581 no H762 . C76 . H763 . 109.528 no C75 . C76 . H771 . 132.478 no C77 . C76 . H771 . 29.090 no H761 . C76 . H771 . 106.320 no H762 . C76 . H771 . 86.238 no H763 . C76 . H771 . 27.179 no C76 . C77 . C78 . 120.4(18) yes C76 . C77 . H763 . 6.623 no C78 . C77 . H763 . 113.838 no C76 . C77 . H771 . 20.879 no C78 . C77 . H771 . 109.703 no H763 . C77 . H771 . 18.140 no C76 . C77 . H772 . 116.774 no C78 . C77 . H772 . 109.665 no H763 . C77 . H772 . 120.976 no H771 . C77 . H772 . 109.278 no C76 . C77 . H773 . 88.351 no C78 . C77 . H773 . 109.689 no H763 . C77 . H773 . 91.503 no H771 . C77 . H773 . 109.169 no H772 . C77 . H773 . 109.320 no C77 . C78 . C79 . 109.9(3) yes C77 . C78 . H781 . 109.257 no C79 . C78 . H781 . 109.690 no C77 . C78 . H782 . 109.154 no C79 . C78 . H782 . 109.336 no H781 . C78 . H782 . 109.452 no C78 . C79 . C80 . 109.7(3) yes C78 . C79 . H791 . 109.163 no C80 . C79 . H791 . 109.518 no C78 . C79 . H792 . 109.429 no C80 . C79 . H792 . 109.649 no H791 . C79 . H792 . 109.394 no C79 . C80 . C81 . 110.0(3) yes C79 . C80 . H801 . 109.549 no C81 . C80 . H801 . 109.548 no C79 . C80 . H802 . 109.199 no C81 . C80 . H802 . 109.204 no H801 . C80 . H802 . 109.369 no C80 . C81 . C82 . 109.7(3) yes C80 . C81 . H811 . 109.319 no C82 . C81 . H811 . 109.403 no C80 . C81 . H812 . 109.557 no C82 . C81 . H812 . 109.506 no H811 . C81 . H812 . 109.357 no C81 . C82 . H821 . 109.511 no C81 . C82 . H822 . 109.645 no H821 . C82 . H822 . 109.458 no C81 . C82 . H823 . 109.483 no H821 . C82 . H823 . 109.240 no H822 . C82 . H823 . 109.490 no O2 . O1 . O3 . 30.2(22) yes O1 . O2 . O3 . 112.6(45) yes O1 . O2 . O4 . 96.8(29) yes O3 . O2 . O4 . 16.5(31) yes O1 . O3 . O2 . 37.2(30) yes O1 . O3 . O4 . 110.5(44) yes O2 . O3 . O4 . 146.7(65) yes O2 . O4 . O3 . 16.7(35) yes C32 . H321 . C320 . 67.0(23) no C32 . H321 . H3202 . 72.860 no C320 . H321 . H3202 . 116.935 no C33 . H331 . C330 . 32.8(12) no C33 . H331 . H3301 . 96.584 no C330 . H331 . H3301 . 63.865 no C33 . H332 . H3302 . 38.130 no C33 . H333 . C330 . 37.0(16) no C33 . H333 . H3302 . 37.735 no C330 . H333 . H3302 . 74.270 no C33 . H333 . H3303 . 114.540 no C330 . H333 . H3303 . 78.045 no H3302 . H333 . H3303 . 152.244 no C34 . H342 . C340 . 68.3(12) no C34 . H342 . H3401 . 44.384 no C340 . H342 . H3401 . 69.871 no C32 . H3202 . C320 . 56.282 no C32 . H3202 . H321 . 73.284 no C320 . H3202 . H321 . 31.819 no C32 . H3203 . C320 . 49.607 no C33 . H3301 . C330 . 28.975 no C33 . H3301 . H331 . 53.669 no C330 . H3301 . H331 . 82.550 no C33 . H3302 . C330 . 34.479 no C33 . H3302 . H332 . 90.039 no C330 . H3302 . H332 . 124.064 no C33 . H3302 . H333 . 82.393 no C330 . H3302 . H333 . 48.583 no H332 . H3302 . H333 . 159.759 no C330 . H3303 . H333 . 49.619 no C34 . H3401 . C340 . 81.309 no C34 . H3401 . H342 . 112.649 no C340 . H3401 . H342 . 86.759 no C76 . H763 . C77 . 169.509 no C76 . H763 . H771 . 44.107 no C77 . H763 . H771 . 139.673 no C76 . H771 . C77 . 130.031 no C76 . H771 . H763 . 108.714 no C77 . H771 . H763 . 22.187 no