#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:58:18 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242557 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132610.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4132610 loop_ _publ_author_name 'Yang, Chen' 'Zhang, Chong' 'Zheng, Zhansheng' 'Jiang, Chao' 'Luo, Jun' 'Du, Yang' 'Hu, Bingcheng' 'Sun, Chengguo' 'Christe, Karl O.' _publ_section_title ; Synthesis and Characterization of cyclo-Pentazolate Salts of NH4+, NH3OH+, N2H5+, C(NH2)3+, and N(CH3)4. ; _journal_issue 48 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 16488 _journal_page_last 16494 _journal_paper_doi 10.1021/jacs.8b05106 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety 'C72 H60 Ag2 N6 P4' _chemical_formula_sum 'C72 H60 Ag2 N6 P4' _chemical_formula_weight 1348.88 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2017-07-26 _audit_creation_method ; Olex2 1.2-beta (compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370) ; _cell_angle_alpha 114.292(2) _cell_angle_beta 101.059(2) _cell_angle_gamma 90.719(2) _cell_formula_units_Z 1 _cell_length_a 9.9399(6) _cell_length_b 13.1293(7) _cell_length_c 13.1412(7) _cell_measurement_reflns_used 5699 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.59 _cell_measurement_theta_min 2.42 _cell_volume 1526.07(15) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0495 _diffrn_reflns_av_unetI/netI 0.0789 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 13853 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.647 _diffrn_reflns_theta_min 2.420 _exptl_absorpt_coefficient_mu 0.796 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.468 _exptl_crystal_description block _exptl_crystal_F_000 688 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.856 _refine_diff_density_min -1.029 _refine_diff_density_rms 0.107 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 379 _refine_ls_number_reflns 7056 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0613 _refine_ls_R_factor_gt 0.0416 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+1.0497P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0798 _refine_ls_wR_factor_ref 0.0860 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5678 _reflns_number_total 7056 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file (PPh3)2Ag(N3)2Ag(PPh3)2.cif _cod_data_source_block 20170710nlg_0m_a _cod_database_code 4132610 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.870 _shelx_estimated_absorpt_t_min 0.820 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35) ; _shelx_res_file ; TITL 20170710NLG_0m_a.res in P-1 20170710nlg_0m_a.res created by SHELXL-2016/6 at 21:47:37 on 26-Jul-2017 CELL 0.71073 9.9399 13.1293 13.1412 114.292 101.059 90.719 ZERR 1 0.0006 0.0007 0.0007 0.002 0.002 0.002 LATT 1 SFAC C H Ag N P UNIT 72 60 2 6 4 L.S. 10 PLAN 20 SIZE 0.26 0.19 0.18 TEMP -173.15 BOND $H fmap 2 acta OMIT 0 -9 3 REM REM REM WGHT 0.014400 1.049700 FVAR 0.43957 AG1 3 0.138695 0.211055 0.561832 11.00000 0.01654 0.01481 = 0.01387 0.00490 0.00283 -0.00135 P1 5 0.284654 0.330227 0.747551 11.00000 0.01454 0.01331 = 0.01215 0.00479 0.00330 0.00032 P2 5 0.164801 0.215172 0.380332 11.00000 0.01527 0.01306 = 0.01251 0.00537 0.00326 0.00105 N1 4 -0.083766 0.165814 0.563378 11.00000 0.02216 0.01630 = 0.05007 0.00396 0.01705 0.00047 N2 4 -0.134635 0.072474 0.519624 11.00000 0.01354 0.02013 = 0.02613 0.01300 0.00691 0.00824 N3 4 -0.191100 -0.017528 0.477751 11.00000 0.02315 0.01670 = 0.07039 0.01862 0.00030 0.00169 C1 1 0.480516 0.177926 0.709512 11.00000 0.01965 0.01360 = 0.02431 0.00638 0.00056 -0.00253 AFIX 43 H1 2 0.403240 0.122765 0.674473 11.00000 -1.20000 AFIX 0 C2 1 0.612181 0.145680 0.712938 11.00000 0.02403 0.01572 = 0.02882 0.00722 0.00864 0.00760 AFIX 43 H2 2 0.624789 0.068062 0.680175 11.00000 -1.20000 AFIX 0 C3 1 0.726856 0.224969 0.763593 11.00000 0.01721 0.02872 = 0.02238 0.01350 0.00771 0.00699 AFIX 43 H3 2 0.817267 0.202097 0.765970 11.00000 -1.20000 AFIX 0 C4 1 0.706816 0.338345 0.810710 11.00000 0.01563 0.02188 = 0.02020 0.00902 0.00185 -0.00381 AFIX 43 H4 2 0.784303 0.393319 0.844682 11.00000 -1.20000 AFIX 0 C5 1 0.575826 0.371842 0.808674 11.00000 0.02232 0.01400 = 0.01676 0.00524 0.00633 0.00116 AFIX 43 H5 2 0.563773 0.449540 0.842077 11.00000 -1.20000 AFIX 0 C6 1 0.460880 0.292308 0.757851 11.00000 0.01382 0.01775 = 0.01235 0.00731 0.00622 0.00364 C7 1 0.331856 0.325470 0.965529 11.00000 0.01953 0.01460 = 0.01573 0.00490 0.00229 -0.00120 AFIX 43 H7 2 0.424429 0.313542 0.958797 11.00000 -1.20000 AFIX 0 C8 1 0.290441 0.334219 1.064131 11.00000 0.03151 0.01786 = 0.01512 0.00789 -0.00151 -0.00390 AFIX 43 H8 2 0.354726 0.327676 1.124202 11.00000 -1.20000 AFIX 0 C9 1 0.156796 0.352292 1.074645 11.00000 0.03288 0.01917 = 0.01796 0.00610 0.01192 -0.00265 AFIX 43 H9 2 0.129829 0.360572 1.142966 11.00000 -1.20000 AFIX 0 C10 1 0.060793 0.358507 0.985504 11.00000 0.02231 0.02849 = 0.02645 0.01217 0.01040 0.00284 AFIX 43 H10 2 -0.031902 0.369502 0.992382 11.00000 -1.20000 AFIX 0 C11 1 0.101101 0.348562 0.886379 11.00000 0.02196 0.02544 = 0.01728 0.01011 0.00388 0.00194 AFIX 43 H11 2 0.035342 0.351565 0.825079 11.00000 -1.20000 AFIX 0 C12 1 0.237302 0.334231 0.876564 11.00000 0.01722 0.01282 = 0.01256 0.00526 0.00393 -0.00106 C13 1 0.322484 0.507803 0.688947 11.00000 0.01741 0.01924 = 0.01874 0.00783 0.00420 0.00347 AFIX 43 H13 2 0.326847 0.450214 0.616608 11.00000 -1.20000 AFIX 0 C14 1 0.335122 0.619727 0.706509 11.00000 0.01960 0.02615 = 0.02696 0.01668 0.00532 0.00048 AFIX 43 H14 2 0.350124 0.638518 0.646779 11.00000 -1.20000 AFIX 0 C15 1 0.325834 0.703901 0.811168 11.00000 0.02521 0.01437 = 0.03747 0.01189 0.00802 0.00286 AFIX 43 H15 2 0.333053 0.780294 0.822779 11.00000 -1.20000 AFIX 0 C16 1 0.306067 0.676634 0.898622 11.00000 0.03355 0.01628 = 0.02553 0.00587 0.01076 0.00706 AFIX 43 H16 2 0.299391 0.734426 0.970177 11.00000 -1.20000 AFIX 0 C17 1 0.295877 0.564690 0.882311 11.00000 0.02375 0.01951 = 0.01538 0.00809 0.00548 0.00345 AFIX 43 H17 2 0.283780 0.546471 0.943072 11.00000 -1.20000 AFIX 0 C18 1 0.303429 0.479656 0.777026 11.00000 0.01179 0.01424 = 0.01902 0.00708 0.00289 0.00107 C19 1 0.053049 0.406340 0.372242 11.00000 0.01740 0.02009 = 0.01682 0.00635 0.00519 0.00052 AFIX 43 H19 2 -0.031845 0.370527 0.369927 11.00000 -1.20000 AFIX 0 C20 1 0.058296 0.514100 0.376680 11.00000 0.02434 0.02034 = 0.02011 0.00777 0.00654 0.01114 AFIX 43 H20 2 -0.023308 0.550983 0.376510 11.00000 -1.20000 AFIX 0 C21 1 0.181378 0.567965 0.381338 11.00000 0.03368 0.01221 = 0.01665 0.00521 0.00622 0.00346 AFIX 43 H21 2 0.184563 0.641891 0.385330 11.00000 -1.20000 AFIX 0 C22 1 0.300219 0.513384 0.380148 11.00000 0.02543 0.01871 = 0.02527 0.01089 0.00795 -0.00198 AFIX 43 H22 2 0.384808 0.549829 0.382751 11.00000 -1.20000 AFIX 0 C23 1 0.295654 0.405105 0.375135 11.00000 0.01606 0.01961 = 0.01843 0.00803 0.00426 0.00319 AFIX 43 H23 2 0.377317 0.368224 0.374411 11.00000 -1.20000 AFIX 0 C24 1 0.171847 0.350514 0.371170 11.00000 0.01913 0.01210 = 0.00978 0.00217 0.00414 0.00047 C25 1 0.438235 0.182145 0.433520 11.00000 0.02115 0.01953 = 0.02217 0.00904 0.00493 0.00440 AFIX 43 H25 2 0.427437 0.217983 0.510271 11.00000 -1.20000 AFIX 0 C26 1 0.565915 0.149737 0.411976 11.00000 0.01996 0.02396 = 0.03595 0.01348 0.00033 0.00368 AFIX 43 H26 2 0.641924 0.163780 0.473791 11.00000 -1.20000 AFIX 0 C27 1 0.582629 0.097006 0.300588 11.00000 0.02507 0.02619 = 0.04680 0.01951 0.02047 0.00982 AFIX 43 H27 2 0.670071 0.075223 0.285461 11.00000 -1.20000 AFIX 0 C28 1 0.470751 0.076263 0.211343 11.00000 0.03638 0.03518 = 0.03053 0.01650 0.02116 0.01291 AFIX 43 H28 2 0.481318 0.038670 0.134673 11.00000 -1.20000 AFIX 0 C29 1 0.343225 0.109812 0.232672 11.00000 0.02149 0.02627 = 0.02030 0.00951 0.00328 0.00265 AFIX 43 H29 2 0.267599 0.096443 0.170752 11.00000 -1.20000 AFIX 0 C30 1 0.326145 0.162932 0.344531 11.00000 0.01994 0.01101 = 0.01852 0.00650 0.00613 0.00290 C31 1 -0.019013 0.142950 0.162557 11.00000 0.02586 0.01621 = 0.01826 0.00757 0.00289 0.00124 AFIX 43 H31 2 0.017410 0.207288 0.157053 11.00000 -1.20000 AFIX 0 C32 1 -0.122296 0.068793 0.074021 11.00000 0.02836 0.02184 = 0.01750 0.00516 -0.00018 0.00216 AFIX 43 H32 2 -0.156838 0.083114 0.009092 11.00000 -1.20000 AFIX 0 C33 1 -0.174461 -0.025901 0.080980 11.00000 0.02187 0.01837 = 0.01980 -0.00195 0.00052 -0.00231 AFIX 43 H33 2 -0.243804 -0.077340 0.020194 11.00000 -1.20000 AFIX 0 C34 1 -0.125617 -0.045490 0.176316 11.00000 0.03255 0.01961 = 0.02434 0.00675 0.00460 -0.00487 AFIX 43 H34 2 -0.162206 -0.110230 0.181006 11.00000 -1.20000 AFIX 0 C35 1 -0.023772 0.028350 0.265196 11.00000 0.02788 0.01999 = 0.02048 0.00848 0.00267 -0.00126 AFIX 43 H35 2 0.008891 0.014359 0.330612 11.00000 -1.20000 AFIX 0 C36 1 0.031275 0.124154 0.258468 11.00000 0.01530 0.01727 = 0.01540 0.00410 0.00445 0.00271 HKLF 4 REM 20170710NLG_0m_a.res in P-1 REM R1 = 0.0416 for 5678 Fo > 4sig(Fo) and 0.0613 for all 7056 data REM 379 parameters refined using 0 restraints END WGHT 0.0147 1.0328 REM Highest difference peak 0.856, deepest hole -1.029, 1-sigma level 0.107 Q1 1 0.1149 0.2764 0.5749 11.00000 0.05 0.86 Q2 1 0.1561 0.2370 0.6384 11.00000 0.05 0.85 Q3 1 0.2273 0.2234 0.5708 11.00000 0.05 0.77 Q4 1 0.1671 0.1419 0.5389 11.00000 0.05 0.77 Q5 1 0.1185 0.1860 0.4883 11.00000 0.05 0.72 Q6 1 0.0468 0.1915 0.5568 11.00000 0.05 0.64 Q7 1 0.3810 0.3149 0.7619 11.00000 0.05 0.50 Q8 1 0.2739 0.4007 0.7665 11.00000 0.05 0.49 Q9 1 0.1349 0.1765 0.4219 11.00000 0.05 0.49 Q10 1 -0.1359 0.0288 0.4206 11.00000 0.05 0.45 Q11 1 -0.1383 0.0814 0.4152 11.00000 0.05 0.45 Q12 1 0.3187 0.1186 0.2970 11.00000 0.05 0.44 Q13 1 0.2763 0.6199 0.8833 11.00000 0.05 0.43 Q14 1 0.1505 0.2817 0.3919 11.00000 0.05 0.43 Q15 1 0.1552 0.3183 0.4994 11.00000 0.05 0.42 Q16 1 0.1346 0.1919 0.3049 11.00000 0.05 0.42 Q17 1 -0.0748 0.4580 0.2167 11.00000 0.05 0.41 Q18 1 0.2017 0.3295 0.7244 11.00000 0.05 0.40 Q19 1 -0.2061 -0.0072 0.5486 11.00000 0.05 0.40 Q20 1 -0.1155 -0.0748 0.5253 11.00000 0.05 0.40 ; _shelx_res_checksum 44568 _shelx_hkl_file ; -2 0 0 1243.08 61.59 2 0 0 1178.88 61.59 -3 0 0 126.79 7.60 3 0 0 118.89 7.70 -4 0 0 928.51 51.29 4 0 0 1059.89 51.69 5 0 0 897.61 47.30 6 0 0 893.91 47.70 7 0 0 1854.41 96.39 8 0 0 15.10 5.30 9 0 0 80.79 10.10 10 0 0 95.29 11.40 11 0 0 160.88 18.50 12 0 0 33.40 12.10 12 -1 0 106.59 15.90 11 -1 0 42.70 10.70 10 -1 0 40.50 8.70 9 -1 0 640.14 37.50 8 -1 0 973.20 53.19 7 -1 0 135.39 11.40 6 -1 0 407.96 23.50 5 -1 0 33.40 4.60 4 -1 0 1287.27 66.49 3 -1 0 730.13 39.10 -3 1 0 774.02 39.10 2 -1 0 6533.25 341.87 -2 1 0 7048.29 341.87 1 -1 0 4094.69 205.08 1 -1 0 4003.70 205.08 -1 1 0 4121.79 205.08 1 1 0 1160.98 64.49 1 1 0 1447.76 66.89 1 1 0 1241.88 64.49 -2 -1 0 373.76 19.30 2 1 0 370.76 19.40 -3 -1 0 2704.53 135.89 3 1 0 2669.43 135.99 -4 -1 0 1.00 2.10 4 1 0 4.00 2.20 5 1 0 1803.82 92.59 6 1 0 1038.90 54.79 7 1 0 18.80 4.70 8 1 0 3.40 4.50 9 1 0 190.28 15.90 10 1 0 66.79 9.90 11 1 0 21.10 9.70 12 1 0 144.19 17.10 12 -2 0 -12.50 10.70 11 -2 0 6.90 8.90 10 -2 0 432.96 28.60 9 -2 0 167.08 15.70 8 -2 0 200.28 15.70 7 -2 0 137.69 11.40 6 -2 0 224.48 14.70 5 -2 0 106.59 8.50 4 -2 0 65.39 6.10 3 -2 0 621.64 32.80 3 -2 0 608.34 31.90 3 -2 0 649.93 33.10 -3 2 0 610.14 32.70 2 -2 0 68.39 4.20 2 -2 0 64.29 5.20 2 -2 0 72.89 5.20 -2 2 0 73.09 4.30 -2 2 0 75.99 5.20 -2 2 0 82.99 5.20 1 -2 0 6.60 1.90 1 -2 0 6.40 1.50 1 -2 0 5.80 1.20 -1 2 0 4.40 1.40 -1 2 0 7.20 1.20 -1 2 0 7.60 1.70 0 -2 0 1352.96 63.99 0 -2 0 1161.28 65.49 0 2 0 1174.68 65.29 0 2 0 1362.36 63.89 -1 -2 0 11.20 1.30 -1 -2 0 19.70 5.60 1 2 0 12.70 1.50 1 2 0 12.30 5.10 2 2 0 128.89 7.00 2 2 0 131.29 13.40 2 2 0 118.19 6.90 3 2 0 837.92 43.00 3 2 0 836.72 43.00 4 2 0 1235.18 62.39 4 2 0 1193.88 62.29 5 2 0 1046.60 54.39 6 2 0 11.10 3.50 7 2 0 988.00 52.49 8 2 0 107.59 10.60 9 2 0 17.20 6.60 10 2 0 24.90 8.30 11 2 0 91.19 12.80 12 2 0 43.40 13.00 12 2 0 45.30 40.60 12 -3 0 41.50 13.10 11 -3 0 265.47 23.30 10 -3 0 7.10 8.00 9 -3 0 185.18 16.40 8 -3 0 467.45 28.60 7 -3 0 41.20 6.30 6 -3 0 160.68 12.00 5 -3 0 530.55 29.50 4 -3 0 2362.36 111.99 4 -3 0 2014.40 110.49 3 -3 0 131.79 8.30 3 -3 0 120.59 8.30 3 -3 0 112.89 6.90 -3 3 0 122.19 8.10 -3 3 0 136.29 8.30 -3 3 0 105.09 6.80 2 -3 0 2273.47 117.19 2 -3 0 2336.57 117.49 2 -3 0 2357.16 116.69 -2 3 0 2237.38 116.59 -2 3 0 2336.17 117.09 -2 3 0 2313.47 117.39 1 -3 0 1007.40 51.89 1 -3 0 931.51 52.79 1 -3 0 1019.00 51.99 -1 3 0 1066.79 51.89 -1 3 0 1029.20 51.89 -1 3 0 1045.10 52.59 0 -3 0 39.30 3.00 0 -3 0 30.70 5.70 0 3 0 37.40 2.70 0 3 0 36.10 3.70 0 3 0 32.40 5.20 -1 -3 0 441.16 23.20 -1 -3 0 460.65 28.00 1 3 0 425.16 27.50 1 3 0 483.05 23.30 2 3 0 19.90 2.20 2 3 0 13.00 7.60 3 3 0 1442.26 75.19 3 3 0 1254.17 67.59 3 3 0 1312.37 67.59 4 3 0 10.00 12.10 4 3 0 6.20 2.10 4 3 0 4.50 2.20 5 3 0 597.04 31.80 5 3 0 596.14 42.70 6 3 0 639.64 34.50 7 3 0 104.69 9.30 8 3 0 12.30 5.10 8 3 0 -3.00 17.80 9 3 0 68.99 25.10 9 3 0 104.69 12.20 10 3 0 304.17 22.50 10 3 0 406.36 53.79 11 3 0 14.40 34.60 11 3 0 57.49 11.00 12 3 0 -2.10 37.30 12 3 0 52.59 12.90 12 -4 0 110.09 16.80 11 -4 0 -4.60 8.90 10 -4 0 440.66 29.80 9 -4 0 297.17 21.80 8 -4 0 21.80 6.30 7 -4 0 80.79 9.80 6 -4 0 900.91 48.80 5 -4 0 662.23 36.30 4 -4 0 8.40 3.10 -4 4 0 6.50 2.90 3 -4 0 2309.17 116.79 3 -4 0 2350.06 117.19 3 -4 0 2255.67 115.89 -3 4 0 2206.28 115.69 -3 4 0 2316.37 116.89 2 -4 0 1620.94 84.19 2 -4 0 1615.84 83.79 2 -4 0 1636.44 84.89 -2 4 0 1596.14 84.39 -2 4 0 1744.43 83.69 -2 4 0 1665.33 83.99 1 -4 0 135.29 11.60 1 -4 0 157.08 9.40 1 -4 0 151.18 9.20 -1 4 0 155.98 10.30 -1 4 0 164.68 9.00 -1 4 0 165.78 9.20 0 -4 0 135.09 7.60 0 -4 0 116.89 12.20 0 4 0 141.39 7.40 0 4 0 113.09 11.10 0 4 0 116.89 8.20 -1 -4 0 467.35 23.20 -1 -4 0 426.06 29.20 1 4 0 486.25 23.30 1 4 0 400.76 28.50 -2 -4 0 177.48 9.30 -2 -4 0 180.58 20.10 2 4 0 145.39 17.50 2 4 0 174.68 9.60 3 4 0 47.10 4.10 3 4 0 48.80 3.80 3 4 0 42.60 11.60 4 4 0 458.55 24.70 4 4 0 496.55 36.30 4 4 0 462.25 24.80 5 4 0 833.72 47.50 5 4 0 953.40 47.60 5 4 0 981.30 59.79 6 4 0 4.60 3.10 6 4 0 -16.90 11.80 7 4 0 116.79 9.70 7 4 0 89.79 24.20 8 4 0 296.27 19.10 8 4 0 278.07 39.50 9 4 0 161.08 15.00 9 4 0 176.88 33.30 10 4 0 59.79 9.80 10 4 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163.48 14.40 3 -15 4 140.79 16.90 -4 15 -4 30.00 6.70 4 -15 4 9.80 10.60 -5 15 -4 -0.30 5.80 5 -15 4 -7.40 12.30 -6 15 -4 104.99 11.30 6 -15 4 93.29 18.40 6 14 -4 367.36 54.79 6 14 -4 419.76 30.60 5 14 -4 38.40 23.40 5 14 -4 40.00 12.00 4 14 -4 43.70 21.30 4 14 -4 20.50 8.80 3 14 -4 144.79 16.00 3 14 -4 118.99 20.80 -3 -14 4 115.89 11.00 2 14 -4 171.88 16.50 2 14 -4 174.88 23.50 -2 -14 4 171.88 13.70 1 14 -4 56.59 8.90 1 14 -4 84.79 11.50 -1 -14 4 62.39 8.40 0 14 -4 175.38 14.90 0 14 -4 185.38 15.60 0 -14 4 152.88 16.20 -1 14 -4 417.06 25.60 -1 14 -4 441.96 25.00 1 -14 4 367.26 26.70 -2 14 -4 5.80 5.10 -2 14 -4 8.50 5.30 2 -14 4 5.80 8.30 -3 14 -4 5.80 5.60 -3 14 -4 7.10 5.10 3 -14 4 1.00 9.00 -4 14 -4 -1.00 4.60 4 -14 4 4.50 9.80 -5 14 -4 135.59 12.40 5 -14 4 137.59 17.90 -6 14 -4 -4.70 5.20 6 -14 4 14.80 12.30 7 -14 4 130.69 19.40 7 13 -4 101.59 31.10 7 13 -4 132.09 17.20 6 13 -4 3.20 9.40 6 13 -4 13.60 25.10 5 13 -4 109.79 27.10 5 13 -4 124.99 13.60 -5 -13 4 107.39 10.80 4 13 -4 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14 235.58 23.80 -8 -1 14 159.28 23.50 -7 -1 14 7.40 11.20 -7 -1 14 27.10 10.70 -6 -1 14 33.00 11.60 -6 -1 14 48.80 13.30 -5 -1 14 102.69 16.20 -5 -1 14 120.39 15.00 -4 -1 14 113.59 16.90 -4 -1 14 120.19 14.50 -3 -1 14 -4.00 10.50 -3 -1 14 -0.30 9.20 -2 -1 14 306.07 24.20 -2 -1 14 274.97 29.60 -1 -1 14 148.59 16.80 -1 -1 14 205.08 29.70 0 -1 14 8.80 10.00 0 -1 14 37.30 17.00 1 -1 14 -20.80 20.00 1 -1 14 -6.00 10.50 2 -1 14 126.49 31.00 2 -1 14 84.69 14.80 3 -1 14 49.50 14.70 3 -1 14 26.10 30.40 -8 0 14 28.60 14.20 -7 0 14 48.20 12.90 -7 0 14 26.90 12.60 -6 0 14 114.59 15.40 -5 0 14 76.49 12.90 -5 0 14 46.10 13.80 -4 0 14 103.79 17.10 -4 0 14 106.89 14.10 -3 0 14 322.37 26.40 -3 0 14 397.06 33.40 -2 0 14 5.50 9.20 -2 0 14 -3.50 12.90 -1 0 14 14.10 16.50 -1 0 14 9.30 9.70 0 0 14 2.70 9.90 0 0 14 23.50 20.10 1 0 14 31.40 11.90 1 0 14 43.40 25.70 2 0 14 66.09 14.20 2 0 14 54.39 28.40 3 0 14 0.00 12.80 3 0 14 3.10 28.90 -7 1 14 74.79 15.80 -6 1 14 21.10 10.20 -6 1 14 5.80 12.40 -5 1 14 226.88 23.20 -5 1 14 314.67 30.00 -4 1 14 91.29 13.30 -4 1 14 87.19 17.40 -3 1 14 22.20 14.70 -3 1 14 3.60 9.90 -2 1 14 5.30 9.10 -2 1 14 12.60 15.40 -1 1 14 4.80 17.60 -1 1 14 14.10 9.40 0 1 14 123.79 15.10 0 1 14 106.99 24.30 1 1 14 -1.60 10.60 1 1 14 17.60 26.30 2 1 14 28.60 30.20 -6 2 14 192.08 27.80 -5 2 14 37.60 11.90 -5 2 14 42.20 15.90 -4 2 14 55.79 11.30 -4 2 14 46.30 16.50 -3 2 14 77.79 19.50 -3 2 14 42.40 10.80 -2 2 14 -1.80 9.00 -2 2 14 13.70 18.40 -1 2 14 6.30 9.20 -1 2 14 1.20 19.50 0 2 14 0.90 22.30 -4 3 14 81.99 20.10 -3 3 14 -12.10 8.90 -3 3 14 7.30 15.70 -2 3 14 -2.10 8.70 -2 3 14 16.20 18.10 4 13 -15 62.59 7.60 -4 -13 15 68.59 16.60 -3 -13 15 35.40 15.50 -2 -13 15 216.78 24.80 -1 -13 15 176.98 24.30 0 -13 15 4.10 16.10 1 -13 15 54.59 18.70 -5 -12 15 36.00 14.60 4 12 -15 49.90 6.70 -4 -12 15 56.39 16.30 -3 -12 15 373.96 32.90 -2 -12 15 221.18 27.10 -1 -12 15 80.59 18.60 0 -12 15 91.79 19.70 1 -12 15 25.40 15.80 2 -12 15 -25.80 15.50 -6 -11 15 18.70 13.20 5 11 -15 109.49 9.90 -5 -11 15 134.89 17.90 -4 -11 15 163.28 20.30 -3 -11 15 21.40 13.80 -2 -11 15 155.48 20.40 -1 -11 15 185.68 23.70 0 -11 15 34.70 15.10 1 -11 15 26.00 15.60 2 -11 15 40.40 17.30 -7 -10 15 -10.20 12.30 -6 -10 15 99.19 16.70 -5 -10 15 166.18 20.10 -4 -10 15 32.20 13.60 -3 -10 15 203.28 24.70 -2 -10 15 68.59 15.20 -1 -10 15 1.80 11.90 0 -10 15 126.59 20.00 1 -10 15 29.00 14.80 2 -10 15 65.79 17.50 3 -10 15 7.60 16.80 -7 -9 15 210.48 25.30 -6 -9 15 106.89 16.80 -5 -9 15 73.59 14.90 -4 -9 15 346.07 30.20 -3 -9 15 55.39 14.40 -2 -9 15 27.80 13.10 -1 -9 15 109.09 17.90 0 -9 15 62.89 15.60 1 -9 15 4.40 13.80 2 -9 15 94.59 18.90 3 -9 15 252.67 31.70 -7 -8 15 33.70 13.40 -6 -8 15 246.28 27.00 -5 -8 15 461.05 35.40 -4 -8 15 16.90 11.90 -3 -8 15 163.28 15.10 -3 -8 15 233.68 24.90 -2 -8 15 59.79 13.50 -2 -8 15 35.40 7.40 -1 -8 15 152.08 19.80 -1 -8 15 157.58 15.00 0 -8 15 4.30 7.80 0 -8 15 9.70 13.00 1 -8 15 147.09 20.00 2 -8 15 243.48 29.80 3 -8 15 6.40 15.30 -8 -7 15 49.99 14.40 -7 -7 15 323.37 29.50 -6 -7 15 95.49 15.80 -5 -7 15 49.30 9.60 -5 -7 15 16.70 12.30 -4 -7 15 149.59 18.30 -4 -7 15 109.39 14.60 -3 -7 15 26.30 7.80 -3 -7 15 20.00 12.00 -2 -7 15 170.68 16.10 -2 -7 15 165.38 19.80 -1 -7 15 52.49 10.20 -1 -7 15 58.99 15.00 0 -7 15 354.46 31.40 0 -7 15 336.57 25.80 1 -7 15 167.78 21.80 1 -7 15 110.49 18.90 2 -7 15 -1.80 13.40 2 -7 15 34.80 17.10 3 -7 15 57.39 17.60 3 -7 15 78.49 22.30 -8 -6 15 336.67 29.90 -7 -6 15 38.40 13.30 -6 -6 15 108.59 16.70 -6 -6 15 124.49 17.50 -5 -6 15 215.98 24.70 -5 -6 15 208.18 18.80 -4 -6 15 45.80 13.10 -4 -6 15 62.19 10.70 -3 -6 15 30.90 12.50 -3 -6 15 39.20 9.70 -2 -6 15 101.99 15.70 -2 -6 15 91.49 13.30 -1 -6 15 289.47 27.50 -1 -6 15 288.97 24.70 0 -6 15 6.10 11.20 0 -6 15 28.20 12.90 1 -6 15 133.39 20.00 1 -6 15 138.39 19.30 2 -6 15 297.67 36.80 2 -6 15 239.38 28.70 3 -6 15 22.70 21.50 3 -6 15 -14.40 13.90 -8 -5 15 12.70 12.30 -7 -5 15 418.26 30.80 -7 -5 15 442.06 33.60 -6 -5 15 69.79 12.50 -6 -5 15 81.89 14.90 -5 -5 15 -15.40 10.30 -5 -5 15 7.40 8.60 -4 -5 15 155.88 18.90 -4 -5 15 131.39 17.50 -3 -5 15 165.58 19.30 -3 -5 15 182.48 21.90 -2 -5 15 371.66 29.80 -2 -5 15 370.86 28.40 -1 -5 15 36.70 12.30 -1 -5 15 25.40 11.20 0 -5 15 270.97 28.10 0 -5 15 307.17 29.70 1 -5 15 82.69 19.90 1 -5 15 83.59 16.60 2 -5 15 -23.50 13.20 2 -5 15 -9.80 18.90 3 -5 15 19.50 14.50 3 -5 15 44.50 25.10 -8 -4 15 218.18 23.60 -8 -4 15 216.58 26.30 -7 -4 15 36.90 13.50 -7 -4 15 43.60 12.20 -6 -4 15 33.90 10.30 -6 -4 15 25.90 12.40 -5 -4 15 55.69 14.10 -5 -4 15 59.39 12.20 -4 -4 15 290.47 25.90 -4 -4 15 277.97 24.20 -3 -4 15 143.69 18.20 -3 -4 15 164.68 19.70 -2 -4 15 87.49 14.60 -2 -4 15 64.19 14.10 -1 -4 15 278.97 28.50 -1 -4 15 324.27 28.10 0 -4 15 25.10 12.40 0 -4 15 19.10 15.20 1 -4 15 4.60 12.70 1 -4 15 43.00 19.10 2 -4 15 58.79 16.00 2 -4 15 19.40 22.00 3 -4 15 95.59 27.80 3 -4 15 44.60 17.40 -7 -3 15 42.70 12.90 -7 -3 15 59.39 13.00 -6 -3 15 50.19 13.20 -6 -3 15 54.49 12.90 -5 -3 15 221.38 23.50 -5 -3 15 207.18 24.30 -4 -3 15 5.70 11.10 -4 -3 15 2.20 10.00 -3 -3 15 287.47 26.60 -3 -3 15 317.07 27.60 -2 -3 15 89.09 15.20 -2 -3 15 112.49 17.50 -1 -3 15 -10.80 10.60 -1 -3 15 -1.40 13.10 0 -3 15 152.88 18.60 0 -3 15 171.78 24.10 1 -3 15 47.60 14.10 1 -3 15 21.70 19.70 2 -3 15 49.70 15.90 2 -3 15 77.89 26.20 3 -3 15 17.20 27.20 3 -3 15 -5.80 15.40 -7 -2 15 46.90 13.30 -7 -2 15 46.30 13.30 -6 -2 15 24.30 11.80 -6 -2 15 22.80 12.30 -5 -2 15 97.99 16.00 -5 -2 15 73.19 14.50 -4 -2 15 260.37 26.90 -4 -2 15 272.37 25.60 -3 -2 15 121.79 16.70 -3 -2 15 149.19 22.50 -2 -2 15 27.20 12.00 -2 -2 15 57.69 15.50 -1 -2 15 113.79 19.50 -1 -2 15 73.59 14.90 0 -2 15 61.69 14.20 0 -2 15 76.09 22.80 1 -2 15 65.39 15.30 1 -2 15 76.49 24.20 2 -2 15 -6.30 13.20 2 -2 15 -5.40 24.50 -7 -1 15 21.70 12.10 -6 -1 15 92.99 15.30 -6 -1 15 47.60 14.80 -5 -1 15 373.96 30.80 -5 -1 15 408.86 34.20 -4 -1 15 14.00 12.00 -4 -1 15 42.00 12.20 -3 -1 15 233.38 27.90 -3 -1 15 207.38 22.70 -2 -1 15 111.39 16.10 -2 -1 15 113.09 20.50 -1 -1 15 78.29 14.40 -1 -1 15 57.09 20.10 0 -1 15 22.50 13.20 0 -1 15 47.80 23.00 1 -1 15 33.90 13.60 1 -1 15 74.89 27.60 -6 0 15 265.47 31.00 -6 0 15 300.47 26.40 -5 0 15 1.70 13.30 -5 0 15 14.00 11.50 -4 0 15 236.48 24.80 -4 0 15 223.98 29.60 -3 0 15 55.89 12.60 -3 0 15 45.50 16.60 -2 0 15 -7.60 10.00 -2 0 15 -2.60 14.80 -1 0 15 -30.00 17.70 -1 0 15 11.80 11.10 0 0 15 207.58 24.00 0 0 15 216.38 32.00 -4 1 15 119.09 20.80 -4 1 15 151.58 17.30 -3 1 15 -21.90 9.30 -3 1 15 -9.90 15.50 -2 1 15 59.29 12.70 -2 1 15 62.79 20.10 -1 1 15 50.09 12.10 -2 -12 16 -8.00 15.60 -1 -12 16 9.50 15.40 -4 -11 16 167.58 22.70 -3 -11 16 -1.10 13.90 -2 -11 16 100.09 18.90 -1 -11 16 108.39 20.70 0 -11 16 69.29 19.20 -5 -10 16 70.69 16.30 -4 -10 16 124.09 19.80 -3 -10 16 21.10 14.30 -2 -10 16 44.20 15.60 -1 -10 16 22.00 15.30 0 -10 16 104.49 20.40 1 -10 16 390.16 37.90 -6 -9 16 -16.70 13.50 -5 -9 16 132.49 19.70 -4 -9 16 79.69 16.70 -3 -9 16 37.80 14.30 -2 -9 16 -18.80 12.90 -1 -9 16 252.87 30.60 0 -9 16 245.48 27.30 1 -9 16 15.50 16.20 -6 -8 16 194.08 22.90 -5 -8 16 179.48 22.40 -4 -8 16 4.30 12.90 -4 -8 16 3.50 9.40 -3 -8 16 113.99 18.20 -2 -8 16 569.24 42.00 -1 -8 16 101.69 18.80 0 -8 16 64.19 16.50 1 -8 16 297.97 32.90 2 -8 16 90.29 19.60 -6 -7 16 16.70 13.60 -5 -7 16 27.50 9.60 -5 -7 16 9.80 12.90 -4 -7 16 233.68 27.20 -4 -7 16 264.37 21.90 -3 -7 16 141.19 17.90 -3 -7 16 178.68 22.00 -2 -7 16 59.49 11.50 -2 -7 16 37.30 14.70 -1 -7 16 168.18 21.50 -1 -7 16 209.68 21.10 0 -7 16 297.67 26.50 0 -7 16 254.37 31.40 1 -7 16 62.39 16.20 1 -7 16 31.70 16.80 2 -7 16 56.39 18.90 -6 -6 16 27.90 13.70 -6 -6 16 29.20 11.00 -5 -6 16 148.79 18.10 -5 -6 16 129.99 19.20 -4 -6 16 89.09 13.00 -4 -6 16 75.89 16.50 -3 -6 16 23.30 13.50 -3 -6 16 4.30 9.80 -2 -6 16 354.86 28.60 -2 -6 16 415.06 33.80 -1 -6 16 150.58 20.50 -1 -6 16 156.88 22.10 0 -6 16 17.10 14.30 0 -6 16 19.80 13.10 1 -6 16 169.88 22.30 1 -6 16 165.18 23.10 2 -6 16 125.49 23.00 2 -6 16 90.09 19.50 -6 -5 16 72.19 16.10 -6 -5 16 75.29 13.40 -5 -5 16 10.40 10.50 -5 -5 16 -10.00 12.80 -4 -5 16 101.39 15.10 -4 -5 16 97.29 17.10 -3 -5 16 406.16 33.00 -3 -5 16 371.06 29.60 -2 -5 16 21.00 14.50 -2 -5 16 31.60 12.10 -1 -5 16 147.89 19.20 -1 -5 16 144.39 20.60 0 -5 16 200.68 22.70 0 -5 16 210.38 29.60 1 -5 16 39.50 15.80 1 -5 16 52.69 19.00 -6 -4 16 12.70 11.70 -6 -4 16 24.70 13.00 -5 -4 16 280.67 27.80 -5 -4 16 228.78 24.40 -4 -4 16 349.27 28.10 -4 -4 16 271.87 29.60 -3 -4 16 -20.40 12.70 -3 -4 16 0.00 11.60 -2 -4 16 174.38 21.60 -2 -4 16 247.78 26.80 -1 -4 16 104.09 18.20 -1 -4 16 73.29 17.50 0 -4 16 90.29 17.60 0 -4 16 69.59 18.90 1 -4 16 -12.60 19.50 1 -4 16 20.90 15.20 -6 -3 16 339.37 31.30 -5 -3 16 160.68 20.60 -5 -3 16 175.38 24.60 -4 -3 16 25.80 12.60 -4 -3 16 24.50 13.10 -3 -3 16 185.58 21.00 -3 -3 16 183.18 25.40 -2 -3 16 53.59 15.50 -2 -3 16 51.09 14.90 -1 -3 16 16.80 12.90 -1 -3 16 -2.40 15.40 0 -3 16 13.20 18.90 0 -3 16 5.40 14.10 -5 -2 16 110.09 18.20 -5 -2 16 154.98 19.10 -4 -2 16 372.16 33.50 -4 -2 16 336.97 31.20 -3 -2 16 43.30 14.90 -3 -2 16 26.70 13.30 -2 -2 16 1.20 15.10 -2 -2 16 6.90 12.80 -1 -2 16 37.70 14.60 -1 -2 16 48.10 19.90 -3 -8 17 72.09 18.10 -2 -8 17 191.78 24.10 -4 -7 17 200.68 24.40 -3 -7 17 143.89 20.00 -3 -7 17 178.18 22.60 -2 -7 17 -10.10 14.40 -1 -7 17 3.50 15.40 -3 -6 17 36.20 15.70 -3 -6 17 8.90 11.30 -2 -6 17 205.88 24.20 -2 -6 17 233.28 26.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 33408 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Ag1 Ag 0.13869(2) 0.21105(2) 0.56183(2) 0.01556(7) Uani 1 1 d . P1 P 0.28465(8) 0.33023(6) 0.74755(6) 0.01348(16) Uani 1 1 d . P2 P 0.16480(8) 0.21517(6) 0.38033(6) 0.01358(16) Uani 1 1 d . N1 N -0.0838(3) 0.1658(2) 0.5634(3) 0.0316(7) Uani 1 1 d . N2 N -0.1346(3) 0.0725(2) 0.5196(2) 0.0184(6) Uani 1 1 d . N3 N -0.1911(3) -0.0175(2) 0.4778(3) 0.0381(8) Uani 1 1 d . C1 C 0.4805(3) 0.1779(2) 0.7095(3) 0.0204(7) Uani 1 1 d . H1 H 0.403240 0.122765 0.674473 0.024 Uiso 1 1 calc R C2 C 0.6122(4) 0.1457(2) 0.7129(3) 0.0231(7) Uani 1 1 d . H2 H 0.624789 0.068062 0.680175 0.028 Uiso 1 1 calc R C3 C 0.7269(3) 0.2250(2) 0.7636(3) 0.0213(7) Uani 1 1 d . H3 H 0.817267 0.202097 0.765970 0.026 Uiso 1 1 calc R C4 C 0.7068(3) 0.3383(2) 0.8107(3) 0.0195(7) Uani 1 1 d . H4 H 0.784303 0.393319 0.844682 0.023 Uiso 1 1 calc R C5 C 0.5758(3) 0.3718(2) 0.8087(3) 0.0178(7) Uani 1 1 d . H5 H 0.563773 0.449540 0.842077 0.021 Uiso 1 1 calc R C6 C 0.4609(3) 0.2923(2) 0.7579(2) 0.0138(6) Uani 1 1 d . C7 C 0.3319(3) 0.3255(2) 0.9655(3) 0.0174(6) Uani 1 1 d . H7 H 0.424429 0.313542 0.958797 0.021 Uiso 1 1 calc R C8 C 0.2904(4) 0.3342(2) 1.0641(3) 0.0222(7) Uani 1 1 d . H8 H 0.354726 0.327676 1.124202 0.027 Uiso 1 1 calc R C9 C 0.1568(4) 0.3523(2) 1.0746(3) 0.0230(7) Uani 1 1 d . H9 H 0.129829 0.360572 1.142966 0.028 Uiso 1 1 calc R C10 C 0.0608(4) 0.3585(3) 0.9855(3) 0.0248(7) Uani 1 1 d . H10 H -0.031902 0.369502 0.992382 0.030 Uiso 1 1 calc R C11 C 0.1011(3) 0.3486(2) 0.8864(3) 0.0212(7) Uani 1 1 d . H11 H 0.035342 0.351565 0.825079 0.025 Uiso 1 1 calc R C12 C 0.2373(3) 0.3342(2) 0.8766(2) 0.0141(6) Uani 1 1 d . C13 C 0.3225(3) 0.5078(2) 0.6889(3) 0.0185(7) Uani 1 1 d . H13 H 0.326847 0.450214 0.616608 0.022 Uiso 1 1 calc R C14 C 0.3351(3) 0.6197(2) 0.7065(3) 0.0223(7) Uani 1 1 d . H14 H 0.350124 0.638518 0.646779 0.027 Uiso 1 1 calc R C15 C 0.3258(4) 0.7039(2) 0.8112(3) 0.0252(8) Uani 1 1 d . H15 H 0.333053 0.780294 0.822779 0.030 Uiso 1 1 calc R C16 C 0.3061(4) 0.6766(2) 0.8986(3) 0.0254(8) Uani 1 1 d . H16 H 0.299391 0.734426 0.970177 0.031 Uiso 1 1 calc R C17 C 0.2959(3) 0.5647(2) 0.8823(3) 0.0191(7) Uani 1 1 d . H17 H 0.283780 0.546471 0.943072 0.023 Uiso 1 1 calc R C18 C 0.3034(3) 0.4797(2) 0.7770(3) 0.0151(6) Uani 1 1 d . C19 C 0.0530(3) 0.4063(2) 0.3722(3) 0.0184(7) Uani 1 1 d . H19 H -0.031845 0.370527 0.369927 0.022 Uiso 1 1 calc R C20 C 0.0583(4) 0.5141(2) 0.3767(3) 0.0215(7) Uani 1 1 d . H20 H -0.023308 0.550983 0.376510 0.026 Uiso 1 1 calc R C21 C 0.1814(4) 0.5680(2) 0.3813(3) 0.0210(7) Uani 1 1 d . H21 H 0.184563 0.641891 0.385330 0.025 Uiso 1 1 calc R C22 C 0.3002(4) 0.5134(2) 0.3801(3) 0.0223(7) Uani 1 1 d . H22 H 0.384808 0.549829 0.382751 0.027 Uiso 1 1 calc R C23 C 0.2957(3) 0.4051(2) 0.3751(3) 0.0179(6) Uani 1 1 d . H23 H 0.377317 0.368224 0.374411 0.022 Uiso 1 1 calc R C24 C 0.1718(3) 0.3505(2) 0.3712(2) 0.0144(6) Uani 1 1 d . C25 C 0.4382(3) 0.1821(2) 0.4335(3) 0.0208(7) Uani 1 1 d . H25 H 0.427437 0.217983 0.510271 0.025 Uiso 1 1 calc R C26 C 0.5659(4) 0.1497(2) 0.4120(3) 0.0272(8) Uani 1 1 d . H26 H 0.641924 0.163780 0.473791 0.033 Uiso 1 1 calc R C27 C 0.5826(4) 0.0970(3) 0.3006(3) 0.0293(8) Uani 1 1 d . H27 H 0.670071 0.075223 0.285461 0.035 Uiso 1 1 calc R C28 C 0.4708(4) 0.0763(3) 0.2113(3) 0.0310(9) Uani 1 1 d . H28 H 0.481318 0.038670 0.134673 0.037 Uiso 1 1 calc R C29 C 0.3432(4) 0.1098(2) 0.2327(3) 0.0230(7) Uani 1 1 d . H29 H 0.267599 0.096443 0.170752 0.028 Uiso 1 1 calc R C30 C 0.3261(3) 0.1629(2) 0.3445(3) 0.0161(6) Uani 1 1 d . C31 C -0.0190(3) 0.1429(2) 0.1626(3) 0.0203(7) Uani 1 1 d . H31 H 0.017410 0.207288 0.157053 0.024 Uiso 1 1 calc R C32 C -0.1223(4) 0.0688(2) 0.0740(3) 0.0244(7) Uani 1 1 d . H32 H -0.156838 0.083114 0.009092 0.029 Uiso 1 1 calc R C33 C -0.1745(4) -0.0259(2) 0.0810(3) 0.0240(7) Uani 1 1 d . H33 H -0.243804 -0.077340 0.020194 0.029 Uiso 1 1 calc R C34 C -0.1256(4) -0.0455(2) 0.1763(3) 0.0267(8) Uani 1 1 d . H34 H -0.162206 -0.110230 0.181006 0.032 Uiso 1 1 calc R C35 C -0.0238(4) 0.0284(2) 0.2652(3) 0.0232(7) Uani 1 1 d . H35 H 0.008891 0.014359 0.330612 0.028 Uiso 1 1 calc R C36 C 0.0313(3) 0.1242(2) 0.2585(3) 0.0168(6) Uani 1 1 d . 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 0.01654(13) 0.01481(11) 0.01387(12) 0.00490(9) 0.00283(9) -0.00135(9) P1 0.0145(4) 0.0133(3) 0.0122(4) 0.0048(3) 0.0033(3) 0.0003(3) P2 0.0153(4) 0.0131(3) 0.0125(4) 0.0054(3) 0.0033(3) 0.0011(3) N1 0.0222(17) 0.0163(13) 0.050(2) 0.0040(13) 0.0170(15) 0.0005(12) N2 0.0135(14) 0.0201(13) 0.0261(15) 0.0130(12) 0.0069(12) 0.0082(11) N3 0.0232(18) 0.0167(14) 0.070(3) 0.0186(15) 0.0003(17) 0.0017(13) C1 0.0197(18) 0.0136(14) 0.0243(18) 0.0064(13) 0.0006(15) -0.0025(13) C2 0.0240(19) 0.0157(14) 0.0288(19) 0.0072(14) 0.0086(16) 0.0076(14) C3 0.0172(17) 0.0287(16) 0.0224(18) 0.0135(14) 0.0077(15) 0.0070(14) C4 0.0156(17) 0.0219(15) 0.0202(17) 0.0090(14) 0.0018(14) -0.0038(13) C5 0.0223(18) 0.0140(13) 0.0168(16) 0.0052(12) 0.0063(14) 0.0012(13) C6 0.0138(16) 0.0178(13) 0.0124(15) 0.0073(12) 0.0062(13) 0.0036(12) C7 0.0195(17) 0.0146(13) 0.0157(16) 0.0049(12) 0.0023(14) -0.0012(12) C8 0.032(2) 0.0179(14) 0.0151(16) 0.0079(13) -0.0015(15) -0.0039(14) C9 0.033(2) 0.0192(14) 0.0180(17) 0.0061(13) 0.0119(16) -0.0027(14) C10 0.0223(19) 0.0285(16) 0.0264(19) 0.0122(15) 0.0104(16) 0.0028(14) C11 0.0220(18) 0.0254(15) 0.0173(17) 0.0101(14) 0.0039(14) 0.0019(14) C12 0.0172(16) 0.0128(13) 0.0126(15) 0.0053(12) 0.0039(13) -0.0011(12) C13 0.0174(17) 0.0192(14) 0.0187(17) 0.0078(13) 0.0042(14) 0.0035(13) C14 0.0196(18) 0.0262(16) 0.0270(19) 0.0167(15) 0.0053(15) 0.0005(14) C15 0.0252(19) 0.0144(14) 0.037(2) 0.0119(15) 0.0080(17) 0.0029(14) C16 0.034(2) 0.0163(14) 0.0255(19) 0.0059(14) 0.0108(17) 0.0071(14) C17 0.0237(18) 0.0195(14) 0.0154(16) 0.0081(13) 0.0055(14) 0.0034(13) C18 0.0118(15) 0.0142(13) 0.0190(16) 0.0071(12) 0.0029(13) 0.0011(12) C19 0.0174(17) 0.0201(14) 0.0168(16) 0.0063(13) 0.0052(14) 0.0005(13) C20 0.0243(19) 0.0203(15) 0.0201(17) 0.0078(14) 0.0065(15) 0.0111(14) C21 0.034(2) 0.0122(13) 0.0166(17) 0.0052(13) 0.0062(15) 0.0035(14) C22 0.0254(19) 0.0187(14) 0.0253(18) 0.0109(14) 0.0079(15) -0.0020(14) C23 0.0161(17) 0.0196(14) 0.0184(16) 0.0080(13) 0.0043(14) 0.0032(13) C24 0.0191(17) 0.0121(12) 0.0098(14) 0.0022(11) 0.0041(13) 0.0005(12) C25 0.0212(18) 0.0195(14) 0.0222(18) 0.0090(14) 0.0049(15) 0.0044(13) C26 0.0200(19) 0.0240(16) 0.036(2) 0.0135(16) 0.0003(16) 0.0037(14) C27 0.025(2) 0.0262(16) 0.047(2) 0.0195(17) 0.0205(19) 0.0098(15) C28 0.036(2) 0.0352(18) 0.031(2) 0.0165(17) 0.0212(19) 0.0129(17) C29 0.0215(19) 0.0263(16) 0.0203(18) 0.0095(14) 0.0033(15) 0.0027(14) C30 0.0199(17) 0.0110(13) 0.0185(16) 0.0065(12) 0.0061(14) 0.0029(12) C31 0.0259(19) 0.0162(14) 0.0183(17) 0.0076(13) 0.0029(15) 0.0012(13) C32 0.028(2) 0.0218(15) 0.0175(17) 0.0052(14) -0.0002(15) 0.0022(14) C33 0.0219(19) 0.0184(15) 0.0198(18) -0.0020(13) 0.0005(15) -0.0023(14) C34 0.033(2) 0.0196(15) 0.0243(19) 0.0067(15) 0.0046(16) -0.0049(15) C35 0.028(2) 0.0200(15) 0.0205(18) 0.0085(14) 0.0027(15) -0.0013(14) C36 0.0153(16) 0.0173(14) 0.0154(16) 0.0041(13) 0.0044(13) 0.0027(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 P1 Ag1 P2 123.69(3) . . P1 Ag1 N3 106.13(8) . 2_556 N1 Ag1 P1 115.70(8) . . N1 Ag1 P2 113.42(9) . . N1 Ag1 N3 90.49(10) . 2_556 N3 Ag1 P2 99.20(8) 2_556 . C6 P1 Ag1 111.40(9) . . C6 P1 C12 104.60(13) . . C6 P1 C18 103.91(13) . . C12 P1 Ag1 118.86(10) . . C12 P1 C18 102.39(12) . . C18 P1 Ag1 114.14(10) . . C24 P2 Ag1 118.81(9) . . C30 P2 Ag1 110.80(10) . . C30 P2 C24 102.68(12) . . C30 P2 C36 104.89(13) . . C36 P2 Ag1 112.88(9) . . C36 P2 C24 105.47(14) . . N2 N1 Ag1 122.0(2) . . N3 N2 N1 176.5(3) . . N2 N3 Ag1 139.2(2) . 2_556 C2 C1 H1 120.1 . . C2 C1 C6 119.9(3) . . C6 C1 H1 120.1 . . C1 C2 H2 119.5 . . C1 C2 C3 121.1(3) . . C3 C2 H2 119.5 . . C2 C3 H3 120.6 . . C2 C3 C4 118.8(3) . . C4 C3 H3 120.6 . . C3 C4 H4 119.6 . . C5 C4 C3 120.8(3) . . C5 C4 H4 119.6 . . C4 C5 H5 119.8 . . C4 C5 C6 120.4(3) . . C6 C5 H5 119.8 . . C1 C6 P1 118.0(2) . . C5 C6 P1 122.9(2) . . C5 C6 C1 119.1(3) . . C8 C7 H7 120.0 . . C8 C7 C12 120.1(3) . . C12 C7 H7 120.0 . . C7 C8 H8 119.9 . . C9 C8 C7 120.2(3) . . C9 C8 H8 119.9 . . C8 C9 H9 119.9 . . C8 C9 C10 120.3(3) . . C10 C9 H9 119.9 . . C9 C10 H10 120.1 . . C11 C10 C9 119.8(3) . . C11 C10 H10 120.1 . . C10 C11 H11 119.8 . . C10 C11 C12 120.3(3) . . C12 C11 H11 119.8 . . C7 C12 P1 122.9(2) . . C11 C12 P1 117.8(2) . . C11 C12 C7 119.3(3) . . C14 C13 H13 119.8 . . C14 C13 C18 120.3(3) . . C18 C13 H13 119.8 . . C13 C14 H14 120.0 . . C15 C14 C13 120.0(3) . . C15 C14 H14 120.0 . . C14 C15 H15 120.0 . . C16 C15 C14 120.0(3) . . C16 C15 H15 120.0 . . C15 C16 H16 119.8 . . C15 C16 C17 120.3(3) . . C17 C16 H16 119.8 . . C16 C17 H17 120.0 . . C18 C17 C16 120.0(3) . . C18 C17 H17 120.0 . . C13 C18 P1 118.2(2) . . C17 C18 P1 122.5(2) . . C17 C18 C13 119.3(2) . . C20 C19 H19 119.8 . . C20 C19 C24 120.4(3) . . C24 C19 H19 119.8 . . C19 C20 H20 119.7 . . C21 C20 C19 120.6(3) . . C21 C20 H20 119.7 . . C20 C21 H21 120.2 . . C20 C21 C22 119.6(3) . . C22 C21 H21 120.2 . . C21 C22 H22 119.9 . . C21 C22 C23 120.1(3) . . C23 C22 H22 119.9 . . C22 C23 H23 119.8 . . C22 C23 C24 120.5(3) . . C24 C23 H23 119.8 . . C19 C24 P2 119.1(2) . . C19 C24 C23 118.8(2) . . C23 C24 P2 121.9(2) . . C26 C25 H25 119.6 . . C30 C25 H25 119.6 . . C30 C25 C26 120.9(3) . . C25 C26 H26 120.0 . . C27 C26 C25 120.0(3) . . C27 C26 H26 120.0 . . C26 C27 H27 120.3 . . C26 C27 C28 119.4(3) . . C28 C27 H27 120.3 . . C27 C28 H28 119.6 . . C27 C28 C29 120.7(3) . . C29 C28 H28 119.6 . . C28 C29 H29 120.0 . . C28 C29 C30 120.0(3) . . C30 C29 H29 120.0 . . C25 C30 P2 118.1(2) . . C25 C30 C29 118.9(3) . . C29 C30 P2 122.9(3) . . C32 C31 H31 119.6 . . C36 C31 H31 119.6 . . C36 C31 C32 120.9(3) . . C31 C32 H32 120.1 . . C33 C32 C31 119.8(3) . . C33 C32 H32 120.1 . . C32 C33 H33 120.0 . . C34 C33 C32 120.0(3) . . C34 C33 H33 120.0 . . C33 C34 H34 119.7 . . C33 C34 C35 120.6(3) . . C35 C34 H34 119.7 . . C34 C35 H35 120.0 . . C34 C35 C36 119.9(3) . . C36 C35 H35 120.0 . . C31 C36 P2 125.1(2) . . C31 C36 C35 118.8(3) . . C35 C36 P2 116.1(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 P1 2.4397(8) . Ag1 P2 2.4703(7) . Ag1 N1 2.288(3) . Ag1 N3 2.459(2) 2_556 P1 C6 1.822(3) . P1 C12 1.825(3) . P1 C18 1.836(3) . P2 C24 1.831(3) . P2 C30 1.821(3) . P2 C36 1.823(3) . N1 N2 1.175(3) . N2 N3 1.159(4) . C1 H1 0.9500 . C1 C2 1.379(4) . C1 C6 1.402(4) . C2 H2 0.9500 . C2 C3 1.391(5) . C3 H3 0.9500 . C3 C4 1.391(4) . C4 H4 0.9500 . C4 C5 1.378(4) . C5 H5 0.9500 . C5 C6 1.395(4) . C7 H7 0.9500 . C7 C8 1.395(4) . C7 C12 1.398(4) . C8 H8 0.9500 . C8 C9 1.375(5) . C9 H9 0.9500 . C9 C10 1.393(5) . C10 H10 0.9500 . C10 C11 1.391(4) . C11 H11 0.9500 . C11 C12 1.392(4) . C13 H13 0.9500 . C13 C14 1.391(4) . C13 C18 1.395(4) . C14 H14 0.9500 . C14 C15 1.386(4) . C15 H15 0.9500 . C15 C16 1.382(4) . C16 H16 0.9500 . C16 C17 1.395(4) . C17 H17 0.9500 . C17 C18 1.392(4) . C19 H19 0.9500 . C19 C20 1.392(4) . C19 C24 1.397(4) . C20 H20 0.9500 . C20 C21 1.384(5) . C21 H21 0.9500 . C21 C22 1.389(4) . C22 H22 0.9500 . C22 C23 1.396(4) . C23 H23 0.9500 . C23 C24 1.398(4) . C25 H25 0.9500 . C25 C26 1.387(4) . C25 C30 1.387(5) . C26 H26 0.9500 . C26 C27 1.383(5) . C27 H27 0.9500 . C27 C28 1.384(5) . C28 H28 0.9500 . C28 C29 1.389(4) . C29 H29 0.9500 . C29 C30 1.390(4) . C31 H31 0.9500 . C31 C32 1.393(5) . C31 C36 1.384(4) . C32 H32 0.9500 . C32 C33 1.385(4) . C33 H33 0.9500 . C33 C34 1.381(5) . C34 H34 0.9500 . C34 C35 1.385(5) . C35 H35 0.9500 . C35 C36 1.408(4) .