data_mob639 _vrf_PLAT975_mob639 ; RESPONSE: This residual density peak is not chemically reasonable and does not represent the real atom. ; _vrf_PLAT007_mob639 ; RESPONSE: Positions of hydrogens on water molecules were obtained from difference electron density map. Due to unstable refinement, they were further treated with AFIX 3 command riding on their carrier oxygens. ; _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H60 Ag4 N16 O8, 10(H2 O)' _chemical_formula_sum 'C48 H80 Ag4 N16 O18' _chemical_formula_weight 1600.76 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8581(4) _cell_length_b 12.6003(6) _cell_length_c 12.9796(5) _cell_angle_alpha 72.307(4) _cell_angle_beta 89.235(3) _cell_angle_gamma 71.190(4) _cell_volume 1594.39(12) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5508 _cell_measurement_theta_min 3.4070 _cell_measurement_theta_max 30.1050 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.667 _exptl_crystal_F_000 812 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _exptl_absorpt_coefficient_mu 1.288 _shelx_estimated_absorpt_T_min 0.627 _shelx_estimated_absorpt_T_max 0.699 _exptl_absorpt_correction_T_min 0.53998 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 150(2) _diffrn_ambient_environment N~2~ _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector 'CCD plate' _diffrn_detector_type Atlas _diffrn_detector_area_resol_mean 10.4933 _diffrn_reflns_number 14694 _diffrn_reflns_av_unetI/netI 0.0571 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.466 _diffrn_reflns_theta_max 30.414 _diffrn_reflns_theta_full 27.500 _diffrn_measured_fraction_theta_max 0.860 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.860 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.860 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 8314 _reflns_number_gt 6539 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 8314 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0509 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0763 _refine_ls_wR_factor_gt 0.0646 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.58138(2) 0.32380(2) 0.31969(2) 0.02424(7) Uani 1 1 d . . . . . Ag2 Ag 0.37295(2) -0.01308(2) 0.52059(2) 0.01892(6) Uani 1 1 d . . . . . O1 O 0.30946(19) 0.13896(16) 0.36738(14) 0.0231(4) Uani 1 1 d . . . . . O2 O 0.51202(19) 0.11560(16) 0.31721(14) 0.0224(4) Uani 1 1 d . . . . . O3 O 0.86986(19) 0.13993(17) 0.31545(14) 0.0229(4) Uani 1 1 d . . . . . O4 O 0.84944(19) 0.00115(15) 0.46390(15) 0.0223(4) Uani 1 1 d . . . . . N1 N 0.5212(2) 0.3346(2) 0.14117(17) 0.0200(5) Uani 1 1 d . . . . . N2 N 0.4260(2) 0.29079(19) 0.12550(16) 0.0180(5) Uani 1 1 d . . . . . N3 N 0.3567(2) 0.38932(19) 0.32045(16) 0.0179(5) Uani 1 1 d . . . . . N4 N 0.2835(2) 0.37923(19) 0.24160(17) 0.0171(5) Uani 1 1 d . . . . . N5 N 0.7499(2) 0.36991(19) 0.35901(17) 0.0183(5) Uani 1 1 d . . . . . N6 N 0.8566(2) 0.29611(18) 0.42912(16) 0.0153(5) Uani 1 1 d . . . . . N7 N 0.6380(2) 0.19568(19) 0.52502(17) 0.0174(5) Uani 1 1 d . . . . . N8 N 0.7641(2) 0.17270(18) 0.56322(16) 0.0156(5) Uani 1 1 d . . . . . C1 C 0.3913(3) 0.1663(2) 0.3066(2) 0.0179(6) Uani 1 1 d . . . . . C2 C 0.3326(3) 0.2767(2) 0.20576(19) 0.0169(5) Uani 1 1 d . . . . . H2 H 0.256976 0.267187 0.170911 0.020 Uiso 1 1 calc R U . . . C3 C 0.7098(3) 0.3664(3) 0.0477(2) 0.0334(8) Uani 1 1 d . . . . . H3A H 0.679382 0.452476 0.014124 0.050 Uiso 1 1 calc R U . . . H3B H 0.769558 0.329320 0.001689 0.050 Uiso 1 1 calc R U . . . H3C H 0.755522 0.345417 0.119405 0.050 Uiso 1 1 calc R U . . . C4 C 0.5962(3) 0.3241(2) 0.0597(2) 0.0211(6) Uani 1 1 d . . . . . C5 C 0.5491(3) 0.2721(3) -0.0046(2) 0.0271(7) Uani 1 1 d . . . . . H5 H 0.585169 0.255671 -0.067394 0.033 Uiso 1 1 calc R U . . . C6 C 0.4422(3) 0.2493(2) 0.0392(2) 0.0222(6) Uani 1 1 d . . . . . C7 C 0.3553(4) 0.1908(3) 0.0109(2) 0.0355(8) Uani 1 1 d . . . . . H7C H 0.358541 0.121385 0.072505 0.053 Uiso 1 1 calc R U . . . H7A H 0.384286 0.165979 -0.052490 0.053 Uiso 1 1 calc R U . . . H7B H 0.265457 0.246212 -0.005943 0.053 Uiso 1 1 calc R U . . . C8 C 0.3421(3) 0.5336(3) 0.4146(2) 0.0296(7) Uani 1 1 d . . . . . H8C H 0.278703 0.546179 0.467833 0.044 Uiso 1 1 calc R U . . . H8B H 0.357616 0.607848 0.377517 0.044 Uiso 1 1 calc R U . . . H8A H 0.424476 0.473351 0.451823 0.044 Uiso 1 1 calc R U . . . C9 C 0.2897(3) 0.4932(2) 0.3332(2) 0.0199(6) Uani 1 1 d . . . . . C10 C 0.1747(3) 0.5484(2) 0.2626(2) 0.0235(6) Uani 1 1 d . . . . . H10 H 0.110565 0.622782 0.256228 0.028 Uiso 1 1 calc R U . . . C11 C 0.1727(3) 0.4747(2) 0.2050(2) 0.0192(6) Uani 1 1 d . . . . . C12 C 0.0760(3) 0.4844(3) 0.1201(2) 0.0297(7) Uani 1 1 d . . . . . H12A H 0.118307 0.481351 0.053374 0.045 Uiso 1 1 calc R U . . . H12B H 0.004040 0.559539 0.105452 0.045 Uiso 1 1 calc R U . . . H12C H 0.041739 0.418768 0.145301 0.045 Uiso 1 1 calc R U . . . C13 C 0.8596(3) 0.0995(2) 0.4146(2) 0.0179(6) Uani 1 1 d . . . . . C14 C 0.8638(3) 0.1759(2) 0.48777(19) 0.0160(5) Uani 1 1 d . . . . . H14 H 0.950056 0.137060 0.532456 0.019 Uiso 1 1 calc R U . . . C15 C 0.6744(3) 0.5739(3) 0.2369(2) 0.0360(8) Uani 1 1 d . . . . . H15A H 0.668385 0.555228 0.169533 0.054 Uiso 1 1 calc R U . . . H15C H 0.702060 0.643453 0.221959 0.054 Uiso 1 1 calc R U . . . H15B H 0.588797 0.590448 0.265664 0.054 Uiso 1 1 calc R U . . . C16 C 0.7717(3) 0.4715(2) 0.3182(2) 0.0220(6) Uani 1 1 d . . . . . C17 C 0.8927(3) 0.4637(2) 0.3618(2) 0.0234(6) Uani 1 1 d . . . . . H17 H 0.930610 0.524409 0.345991 0.028 Uiso 1 1 calc R U . . . C18 C 0.9461(3) 0.3500(2) 0.4325(2) 0.0203(6) Uani 1 1 d . . . . . C19 C 1.0734(3) 0.2924(3) 0.5004(2) 0.0270(7) Uani 1 1 d . . . . . H19B H 1.058350 0.282866 0.576792 0.040 Uiso 1 1 calc R U . . . H19C H 1.128731 0.341763 0.477233 0.040 Uiso 1 1 calc R U . . . H19A H 1.116919 0.214745 0.491854 0.040 Uiso 1 1 calc R U . . . C20 C 0.4286(3) 0.2062(3) 0.6031(2) 0.0280(7) Uani 1 1 d . . . . . H20C H 0.381462 0.276159 0.623762 0.042 Uiso 1 1 calc R U . . . H20B H 0.410209 0.137243 0.650924 0.042 Uiso 1 1 calc R U . . . H20A H 0.400011 0.218956 0.527688 0.042 Uiso 1 1 calc R U . . . C21 C 0.5717(3) 0.1852(2) 0.6136(2) 0.0203(6) Uani 1 1 d . . . . . C22 C 0.6554(3) 0.1550(2) 0.7062(2) 0.0230(6) Uani 1 1 d . . . . . H22 H 0.632118 0.142092 0.778711 0.028 Uiso 1 1 calc R U . . . C23 C 0.7775(3) 0.1475(2) 0.6731(2) 0.0189(6) Uani 1 1 d . . . . . C24 C 0.9047(3) 0.1187(3) 0.7344(2) 0.0273(7) Uani 1 1 d . . . . . H24C H 0.964900 0.043588 0.729895 0.041 Uiso 1 1 calc R U . . . H24A H 0.891460 0.112011 0.810638 0.041 Uiso 1 1 calc R U . . . H24B H 0.941834 0.181586 0.703098 0.041 Uiso 1 1 calc R U . . . O1W O 0.7454(2) 0.02560(18) 0.21533(15) 0.0298(5) Uani 1 1 d . . . . . H1WA H 0.661398 0.067607 0.223593 0.050(11) Uiso 1 1 d R . . . . H1WB H 0.799292 0.041108 0.257792 0.088(16) Uiso 1 1 d R . . . . O2W O 0.8330(2) 0.0788(2) 0.00611(17) 0.0380(6) Uani 1 1 d . . . . . H2WB H 0.785316 0.068383 0.061976 0.056(12) Uiso 1 1 d R . . . . H2WA H 0.860922 0.004571 0.004076 0.059(13) Uiso 1 1 d R . . . . O3W O 1.0483(3) 0.1514(2) 0.01333(18) 0.0394(6) Uani 1 1 d . . . . . H3WA H 0.973948 0.146219 0.003797 0.060(14) Uiso 1 1 d R . . . . H3WB H 1.050782 0.155451 0.078341 0.080(16) Uiso 1 1 d R . . . . O4W O 1.1455(2) 0.2180(2) -0.20204(18) 0.0401(6) Uani 1 1 d . . . . . H4WA H 1.118210 0.192434 -0.138938 0.12(2) Uiso 1 1 d R . . . . H4WB H 1.182452 0.152308 -0.211325 0.058(14) Uiso 1 1 d R . . . . O5W O 1.0809(2) 0.1876(2) 0.21793(17) 0.0359(5) Uani 1 1 d . . . . . H5WB H 1.140893 0.159590 0.270621 0.070(15) Uiso 1 1 d R . . . . H5WA H 1.008390 0.184589 0.243122 0.084(17) Uiso 1 1 d R . . . . 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 0.01742(12) 0.02339(12) 0.03101(13) -0.00902(9) -0.00645(9) -0.00490(9) Ag2 0.01561(12) 0.01913(11) 0.01991(11) -0.00236(8) 0.00128(8) -0.00659(9) O1 0.0194(11) 0.0238(10) 0.0211(10) 0.0000(8) 0.0051(8) -0.0074(9) O2 0.0175(11) 0.0255(10) 0.0185(9) -0.0029(8) 0.0027(8) -0.0038(9) O3 0.0238(12) 0.0284(11) 0.0208(10) -0.0118(8) 0.0051(8) -0.0110(9) O4 0.0171(11) 0.0158(9) 0.0357(11) -0.0104(8) 0.0053(9) -0.0058(8) N1 0.0188(13) 0.0236(12) 0.0192(11) -0.0057(9) 0.0020(10) -0.0102(10) N2 0.0190(13) 0.0214(11) 0.0148(10) -0.0040(9) 0.0021(9) -0.0099(10) N3 0.0174(12) 0.0216(11) 0.0165(11) -0.0078(9) 0.0004(9) -0.0071(10) N4 0.0141(12) 0.0178(11) 0.0183(11) -0.0050(9) 0.0006(9) -0.0045(9) N5 0.0181(13) 0.0169(11) 0.0194(11) -0.0048(9) -0.0029(9) -0.0056(10) N6 0.0140(12) 0.0154(10) 0.0192(11) -0.0067(9) 0.0027(9) -0.0072(9) N7 0.0140(12) 0.0181(11) 0.0195(11) -0.0076(9) 0.0007(9) -0.0031(9) N8 0.0138(12) 0.0185(11) 0.0145(10) -0.0066(9) 0.0014(9) -0.0042(9) C1 0.0216(15) 0.0180(13) 0.0166(13) -0.0081(10) 0.0004(11) -0.0074(12) C2 0.0165(14) 0.0190(13) 0.0164(13) -0.0050(10) 0.0014(11) -0.0079(11) C3 0.0281(19) 0.0390(18) 0.0332(17) -0.0083(14) 0.0101(14) -0.0144(15) C4 0.0168(15) 0.0222(14) 0.0186(13) 0.0001(11) 0.0033(11) -0.0050(12) C5 0.0267(17) 0.0327(16) 0.0191(14) -0.0078(12) 0.0037(12) -0.0066(14) C6 0.0280(17) 0.0236(14) 0.0128(13) -0.0051(11) -0.0016(11) -0.0063(13) C7 0.046(2) 0.047(2) 0.0261(16) -0.0186(14) 0.0034(15) -0.0249(18) C8 0.0347(19) 0.0242(15) 0.0330(16) -0.0168(13) 0.0022(14) -0.0064(14) C9 0.0202(15) 0.0210(13) 0.0199(13) -0.0077(11) 0.0038(11) -0.0078(12) C10 0.0181(15) 0.0204(14) 0.0290(15) -0.0061(12) 0.0023(12) -0.0039(12) C11 0.0133(14) 0.0197(13) 0.0197(13) 0.0005(11) 0.0002(11) -0.0053(11) C12 0.0207(17) 0.0300(16) 0.0325(16) -0.0048(13) -0.0077(13) -0.0052(13) C13 0.0086(13) 0.0213(13) 0.0254(14) -0.0111(11) 0.0026(11) -0.0036(11) C14 0.0144(14) 0.0150(12) 0.0153(12) -0.0019(10) -0.0016(10) -0.0030(11) C15 0.047(2) 0.0233(15) 0.0324(17) -0.0004(13) -0.0075(15) -0.0116(15) C16 0.0277(17) 0.0182(13) 0.0201(14) -0.0047(11) 0.0047(12) -0.0092(12) C17 0.0239(17) 0.0241(14) 0.0266(15) -0.0079(12) 0.0069(12) -0.0139(13) C18 0.0169(15) 0.0248(14) 0.0232(14) -0.0112(11) 0.0064(11) -0.0091(12) C19 0.0192(16) 0.0284(16) 0.0380(17) -0.0139(13) 0.0002(13) -0.0109(13) C20 0.0221(17) 0.0303(16) 0.0378(17) -0.0164(13) 0.0133(14) -0.0119(14) C21 0.0197(15) 0.0194(13) 0.0249(14) -0.0108(11) 0.0069(12) -0.0074(12) C22 0.0285(17) 0.0232(14) 0.0196(14) -0.0095(11) 0.0077(12) -0.0096(13) C23 0.0259(16) 0.0154(12) 0.0154(13) -0.0048(10) 0.0025(11) -0.0068(12) C24 0.0325(19) 0.0301(16) 0.0174(14) -0.0058(12) -0.0032(12) -0.0094(14) O1W 0.0231(12) 0.0415(13) 0.0270(11) -0.0180(10) 0.0046(9) -0.0071(10) O2W 0.0372(15) 0.0393(14) 0.0360(13) -0.0139(10) 0.0158(11) -0.0091(11) O3W 0.0402(16) 0.0499(15) 0.0368(14) -0.0219(11) 0.0154(11) -0.0191(12) O4W 0.0480(16) 0.0368(14) 0.0364(14) -0.0065(11) -0.0022(11) -0.0199(12) O5W 0.0328(14) 0.0503(14) 0.0315(12) -0.0103(11) 0.0055(11) -0.0256(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N5 2.199(2) . ? Ag1 N3 2.311(2) . ? Ag1 N1 2.368(2) . ? Ag1 N7 2.622(2) . ? Ag2 O1 2.2292(17) . ? Ag2 O2 2.2445(18) 2_656 ? Ag2 O4 2.380(2) 2_656 ? Ag2 N7 2.582(2) 2_656 ? Ag2 Ag2 2.9062(4) 2_656 ? O1 C1 1.243(3) . ? O2 C1 1.248(3) . ? O3 C13 1.250(3) . ? O4 C13 1.250(3) . ? N1 C4 1.338(3) . ? N1 N2 1.362(3) . ? N2 C6 1.360(3) . ? N2 C2 1.456(3) . ? N3 C9 1.336(3) . ? N3 N4 1.364(3) . ? N4 C11 1.362(3) . ? N4 C2 1.443(3) . ? N5 C16 1.324(3) . ? N5 N6 1.362(3) . ? N6 C18 1.361(4) . ? N6 C14 1.450(3) . ? N7 C21 1.343(3) . ? N7 N8 1.371(3) . ? N8 C23 1.363(3) . ? N8 C14 1.452(3) . ? C1 C2 1.549(3) . ? C2 H2 1.0000 . ? C3 C4 1.483(4) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C5 1.395(4) . ? C5 C6 1.362(4) . ? C5 H5 0.9500 . ? C6 C7 1.480(4) . ? C7 H7C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C8 C9 1.493(4) . ? C8 H8C 0.9800 . ? C8 H8B 0.9800 . ? C8 H8A 0.9800 . ? C9 C10 1.402(4) . ? C10 C11 1.363(4) . ? C10 H10 0.9500 . ? C11 C12 1.483(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.555(4) . ? C14 H14 1.0000 . ? C15 C16 1.489(4) . ? C15 H15A 0.9800 . ? C15 H15C 0.9800 . ? C15 H15B 0.9800 . ? C16 C17 1.400(4) . ? C17 C18 1.381(4) . ? C17 H17 0.9500 . ? C18 C19 1.486(4) . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C19 H19A 0.9800 . ? C20 C21 1.491(4) . ? C20 H20C 0.9800 . ? C20 H20B 0.9800 . ? C20 H20A 0.9800 . ? C21 C22 1.394(4) . ? C22 C23 1.371(4) . ? C22 H22 0.9500 . ? C23 C24 1.484(4) . ? C24 H24C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? O1W H1WA 0.9188 . ? O1W H1WB 0.9122 . ? O2W H2WB 0.8868 . ? O2W H2WA 0.8938 . ? O3W H3WA 0.8441 . ? O3W H3WB 0.8619 . ? O4W H4WA 0.8700 . ? O4W H4WB 0.8403 . ? O5W H5WB 0.8562 . ? O5W H5WA 0.8565 . ? 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 _geom_angle_publ_flag N5 Ag1 N3 139.02(8) . . ? N5 Ag1 N1 122.41(8) . . ? N3 Ag1 N1 80.55(8) . . ? N5 Ag1 N7 80.02(7) . . ? N3 Ag1 N7 97.54(7) . . ? N1 Ag1 N7 147.30(7) . . ? O1 Ag2 O2 154.34(8) . 2_656 ? O1 Ag2 O4 88.75(7) . 2_656 ? O2 Ag2 O4 109.32(7) 2_656 2_656 ? O1 Ag2 N7 106.73(7) . 2_656 ? O2 Ag2 N7 95.48(7) 2_656 2_656 ? O4 Ag2 N7 76.27(7) 2_656 2_656 ? O1 Ag2 Ag2 82.51(5) . 2_656 ? O2 Ag2 Ag2 77.89(5) 2_656 2_656 ? O4 Ag2 Ag2 170.51(4) 2_656 2_656 ? N7 Ag2 Ag2 109.75(5) 2_656 2_656 ? C1 O1 Ag2 120.47(18) . . ? C1 O2 Ag2 123.00(16) . 2_656 ? C13 O4 Ag2 111.73(16) . 2_656 ? C4 N1 N2 104.5(2) . . ? C4 N1 Ag1 129.04(19) . . ? N2 N1 Ag1 118.87(15) . . ? C6 N2 N1 112.7(2) . . ? C6 N2 C2 126.5(2) . . ? N1 N2 C2 120.2(2) . . ? C9 N3 N4 104.9(2) . . ? C9 N3 Ag1 122.83(19) . . ? N4 N3 Ag1 118.15(15) . . ? C11 N4 N3 112.0(2) . . ? C11 N4 C2 129.3(2) . . ? N3 N4 C2 118.6(2) . . ? C16 N5 N6 105.9(2) . . ? C16 N5 Ag1 128.13(19) . . ? N6 N5 Ag1 125.98(16) . . ? C18 N6 N5 111.7(2) . . ? C18 N6 C14 128.6(2) . . ? N5 N6 C14 119.8(2) . . ? C21 N7 N8 104.9(2) . . ? C21 N7 Ag2 98.76(16) . 2_656 ? N8 N7 Ag2 108.12(14) . 2_656 ? C21 N7 Ag1 135.16(18) . . ? N8 N7 Ag1 113.53(15) . . ? Ag2 N7 Ag1 90.74(7) 2_656 . ? C23 N8 N7 112.0(2) . . ? C23 N8 C14 128.4(2) . . ? N7 N8 C14 119.6(2) . . ? O1 C1 O2 128.0(2) . . ? O1 C1 C2 114.4(2) . . ? O2 C1 C2 117.7(2) . . ? N4 C2 N2 111.6(2) . . ? N4 C2 C1 108.6(2) . . ? N2 C2 C1 112.5(2) . . ? N4 C2 H2 108.0 . . ? N2 C2 H2 108.0 . . ? C1 C2 H2 108.0 . . ? C4 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C4 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 C5 110.2(3) . . ? N1 C4 C3 120.3(3) . . ? C5 C4 C3 129.4(3) . . ? C6 C5 C4 107.4(2) . . ? C6 C5 H5 126.3 . . ? C4 C5 H5 126.3 . . ? N2 C6 C5 105.1(3) . . ? N2 C6 C7 122.2(3) . . ? C5 C6 C7 132.7(3) . . ? C6 C7 H7C 109.5 . . ? C6 C7 H7A 109.5 . . ? H7C C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7C C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C9 C8 H8C 109.5 . . ? C9 C8 H8B 109.5 . . ? H8C C8 H8B 109.5 . . ? C9 C8 H8A 109.5 . . ? H8C C8 H8A 109.5 . . ? H8B C8 H8A 109.5 . . ? N3 C9 C10 110.5(2) . . ? N3 C9 C8 119.6(3) . . ? C10 C9 C8 130.0(3) . . ? C11 C10 C9 106.6(2) . . ? C11 C10 H10 126.7 . . ? C9 C10 H10 126.7 . . ? N4 C11 C10 106.0(2) . . ? N4 C11 C12 122.4(3) . . ? C10 C11 C12 131.6(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O4 C13 O3 127.2(3) . . ? O4 C13 C14 114.8(2) . . ? O3 C13 C14 118.0(2) . . ? N6 C14 N8 111.8(2) . . ? N6 C14 C13 114.7(2) . . ? N8 C14 C13 109.9(2) . . ? N6 C14 H14 106.7 . . ? N8 C14 H14 106.7 . . ? C13 C14 H14 106.7 . . ? C16 C15 H15A 109.5 . . ? C16 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? C16 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? H15C C15 H15B 109.5 . . ? N5 C16 C17 110.4(2) . . ? N5 C16 C15 120.8(3) . . ? C17 C16 C15 128.8(3) . . ? C18 C17 C16 106.3(3) . . ? C18 C17 H17 126.8 . . ? C16 C17 H17 126.8 . . ? N6 C18 C17 105.7(2) . . ? N6 C18 C19 124.6(2) . . ? C17 C18 C19 129.7(3) . . ? C18 C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C19 H19A 109.5 . . ? H19B C19 H19A 109.5 . . ? H19C C19 H19A 109.5 . . ? C21 C20 H20C 109.5 . . ? C21 C20 H20B 109.5 . . ? H20C C20 H20B 109.5 . . ? C21 C20 H20A 109.5 . . ? H20C C20 H20A 109.5 . . ? H20B C20 H20A 109.5 . . ? N7 C21 C22 110.3(3) . . ? N7 C21 C20 120.2(2) . . ? C22 C21 C20 129.5(2) . . ? C23 C22 C21 107.2(2) . . ? C23 C22 H22 126.4 . . ? C21 C22 H22 126.4 . . ? N8 C23 C22 105.7(2) . . ? N8 C23 C24 122.5(2) . . ? C22 C23 C24 131.9(2) . . ? C23 C24 H24C 109.5 . . ? C23 C24 H24A 109.5 . . ? H24C C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24C C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? H1WA O1W H1WB 106.6 . . ? H2WB O2W H2WA 98.2 . . ? H3WA O3W H3WB 103.6 . . ? H4WA O4W H4WB 98.1 . . ? H5WB O5W H5WA 109.2 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 N1 N2 C6 2.3(3) . . . . ? Ag1 N1 N2 C6 -150.02(17) . . . . ? C4 N1 N2 C2 173.8(2) . . . . ? Ag1 N1 N2 C2 21.4(3) . . . . ? C9 N3 N4 C11 0.1(3) . . . . ? Ag1 N3 N4 C11 -141.04(18) . . . . ? C9 N3 N4 C2 177.7(2) . . . . ? Ag1 N3 N4 C2 36.6(3) . . . . ? C16 N5 N6 C18 -0.3(3) . . . . ? Ag1 N5 N6 C18 177.66(17) . . . . ? C16 N5 N6 C14 -179.7(2) . . . . ? Ag1 N5 N6 C14 -1.8(3) . . . . ? C21 N7 N8 C23 0.4(3) . . . . ? Ag2 N7 N8 C23 -104.23(19) 2_656 . . . ? Ag1 N7 N8 C23 156.72(16) . . . . ? C21 N7 N8 C14 179.7(2) . . . . ? Ag2 N7 N8 C14 75.1(2) 2_656 . . . ? Ag1 N7 N8 C14 -24.0(3) . . . . ? Ag2 O1 C1 O2 2.8(4) . . . . ? Ag2 O1 C1 C2 -177.71(16) . . . . ? Ag2 O2 C1 O1 -28.5(4) 2_656 . . . ? Ag2 O2 C1 C2 151.99(17) 2_656 . . . ? C11 N4 C2 N2 94.9(3) . . . . ? N3 N4 C2 N2 -82.3(3) . . . . ? C11 N4 C2 C1 -140.6(3) . . . . ? N3 N4 C2 C1 42.2(3) . . . . ? C6 N2 C2 N4 -145.0(3) . . . . ? N1 N2 C2 N4 44.8(3) . . . . ? C6 N2 C2 C1 92.7(3) . . . . ? N1 N2 C2 C1 -77.5(3) . . . . ? O1 C1 C2 N4 68.4(3) . . . . ? O2 C1 C2 N4 -112.0(3) . . . . ? O1 C1 C2 N2 -167.6(2) . . . . ? O2 C1 C2 N2 12.0(3) . . . . ? N2 N1 C4 C5 -1.2(3) . . . . ? Ag1 N1 C4 C5 147.3(2) . . . . ? N2 N1 C4 C3 178.3(2) . . . . ? Ag1 N1 C4 C3 -33.3(4) . . . . ? N1 C4 C5 C6 -0.3(3) . . . . ? C3 C4 C5 C6 -179.7(3) . . . . ? N1 N2 C6 C5 -2.5(3) . . . . ? C2 N2 C6 C5 -173.4(2) . . . . ? N1 N2 C6 C7 176.1(3) . . . . ? C2 N2 C6 C7 5.3(4) . . . . ? C4 C5 C6 N2 1.7(3) . . . . ? C4 C5 C6 C7 -176.7(3) . . . . ? N4 N3 C9 C10 0.0(3) . . . . ? Ag1 N3 C9 C10 138.9(2) . . . . ? N4 N3 C9 C8 -180.0(2) . . . . ? Ag1 N3 C9 C8 -41.1(3) . . . . ? N3 C9 C10 C11 -0.1(3) . . . . ? C8 C9 C10 C11 179.8(3) . . . . ? N3 N4 C11 C10 -0.2(3) . . . . ? C2 N4 C11 C10 -177.5(2) . . . . ? N3 N4 C11 C12 -179.3(2) . . . . ? C2 N4 C11 C12 3.4(4) . . . . ? C9 C10 C11 N4 0.2(3) . . . . ? C9 C10 C11 C12 179.1(3) . . . . ? Ag2 O4 C13 O3 -94.3(3) 2_656 . . . ? Ag2 O4 C13 C14 87.7(2) 2_656 . . . ? C18 N6 C14 N8 115.4(3) . . . . ? N5 N6 C14 N8 -65.3(3) . . . . ? C18 N6 C14 C13 -118.7(3) . . . . ? N5 N6 C14 C13 60.6(3) . . . . ? C23 N8 C14 N6 -102.7(3) . . . . ? N7 N8 C14 N6 78.2(3) . . . . ? C23 N8 C14 C13 128.8(3) . . . . ? N7 N8 C14 C13 -50.4(3) . . . . ? O4 C13 C14 N6 -171.6(2) . . . . ? O3 C13 C14 N6 10.2(3) . . . . ? O4 C13 C14 N8 -44.7(3) . . . . ? O3 C13 C14 N8 137.1(2) . . . . ? N6 N5 C16 C17 0.0(3) . . . . ? Ag1 N5 C16 C17 -177.93(18) . . . . ? N6 N5 C16 C15 179.6(2) . . . . ? Ag1 N5 C16 C15 1.7(4) . . . . ? N5 C16 C17 C18 0.3(3) . . . . ? C15 C16 C17 C18 -179.3(3) . . . . ? N5 N6 C18 C17 0.5(3) . . . . ? C14 N6 C18 C17 179.9(2) . . . . ? N5 N6 C18 C19 -179.4(2) . . . . ? C14 N6 C18 C19 0.0(4) . . . . ? C16 C17 C18 N6 -0.5(3) . . . . ? C16 C17 C18 C19 179.4(3) . . . . ? N8 N7 C21 C22 -0.5(3) . . . . ? Ag2 N7 C21 C22 111.0(2) 2_656 . . . ? Ag1 N7 C21 C22 -149.0(2) . . . . ? N8 N7 C21 C20 179.0(2) . . . . ? Ag2 N7 C21 C20 -69.5(3) 2_656 . . . ? Ag1 N7 C21 C20 30.5(4) . . . . ? N7 C21 C22 C23 0.4(3) . . . . ? C20 C21 C22 C23 -179.1(3) . . . . ? N7 N8 C23 C22 -0.2(3) . . . . ? C14 N8 C23 C22 -179.4(2) . . . . ? N7 N8 C23 C24 179.6(2) . . . . ? C14 N8 C23 C24 0.4(4) . . . . ? C21 C22 C23 N8 -0.1(3) . . . . ? C21 C22 C23 C24 -179.9(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C2 H2 O5W 1.00 2.42 3.258(4) 140.7 1_455 yes C14 H14 O4 1.00 2.30 3.129(3) 139.7 2_756 yes C19 H19A O4 0.98 2.51 3.402(3) 151.9 2_756 yes #C24 H24C O3 0.98 2.65 3.623(4) 170.6 2_756 yes C24 H24A O2W 0.98 2.55 3.521(3) 171.4 1_556 yes O1W H1WA O2 0.92 2.06 2.903(3) 152.3 . yes O1W H1WB O3 0.91 1.97 2.834(3) 156.6 . yes O1W H1WB O4 0.91 2.60 3.324(3) 137.0 . yes O2W H2WB O1W 0.89 1.98 2.822(3) 158.3 . yes O2W H2WA O3W 0.89 1.98 2.857(3) 168.9 2_755 yes O3W H3WA O2W 0.84 1.97 2.784(4) 161.1 . yes O3W H3WB O5W 0.86 2.02 2.872(3) 167.4 . yes O4W H4WA O3W 0.87 2.08 2.949(3) 173.2 . yes O4W H4WB O1W 0.84 2.14 2.971(3) 170.0 2_755 yes O5W H5WB O1 0.86 2.13 2.953(3) 160.2 1_655 yes O5W H5WA O3 0.86 1.91 2.750(3) 166.6 . yes _refine_diff_density_max 0.754 _refine_diff_density_min -0.906 _refine_diff_density_rms 0.111 _shelx_res_file ; TITL mob639_a.res in P-1 shelx.res created by SHELXL-2018/3 at 15:51:20 on 28-Dec-2020 CELL 0.71073 10.8581 12.6003 12.9796 72.307 89.235 71.190 ZERR 1.00 0.0004 0.0006 0.0005 0.004 0.003 0.004 LATT 1 SFAC C H AG N O UNIT 48 80 4 16 18 MERG 2 MORE -1 FMAP 2 PLAN 20 SIZE 0.300 0.300 0.400 ACTA 55.00 BOND $H CONF htab LIST 6 L.S. 10 REM Instructions for potential hydrogen bonds EQIV $2 x-1, y, z HTAB C2 O5W_$2 EQIV $3 -x+2, -y, -z+1 HTAB C14 O4_$3 HTAB C19 O4_$3 HTAB C24 O3_$3 EQIV $4 x, y, z+1 HTAB C24 O2W_$4 HTAB O1W O2 HTAB O1W O3 HTAB O1W O4 HTAB O2W O1W EQIV $5 -x+2, -y, -z HTAB O2W O3W_$5 HTAB O3W O2W HTAB O3W O5W HTAB O4W O3W HTAB O4W O1W_$5 EQIV $6 x+1, y, z HTAB O5W O1_$6 HTAB O5W O3 TEMP -123.00 WGHT 0.024300 FVAR 4.83898 AG1 3 0.581382 0.323804 0.319695 11.00000 0.01742 0.02339 = 0.03101 -0.00902 -0.00645 -0.00490 AG2 3 0.372954 -0.013081 0.520586 11.00000 0.01561 0.01913 = 0.01991 -0.00236 0.00128 -0.00659 O1 5 0.309457 0.138964 0.367377 11.00000 0.01939 0.02384 = 0.02108 0.00002 0.00511 -0.00743 O2 5 0.512015 0.115598 0.317206 11.00000 0.01749 0.02552 = 0.01854 -0.00288 0.00269 -0.00383 O3 5 0.869861 0.139925 0.315446 11.00000 0.02377 0.02844 = 0.02082 -0.01176 0.00505 -0.01099 O4 5 0.849441 0.001148 0.463904 11.00000 0.01712 0.01576 = 0.03568 -0.01041 0.00531 -0.00583 N1 4 0.521152 0.334597 0.141169 11.00000 0.01879 0.02357 = 0.01922 -0.00572 0.00203 -0.01020 N2 4 0.426018 0.290792 0.125500 11.00000 0.01903 0.02139 = 0.01478 -0.00395 0.00211 -0.00990 N3 4 0.356659 0.389317 0.320455 11.00000 0.01739 0.02158 = 0.01652 -0.00784 0.00036 -0.00708 N4 4 0.283537 0.379230 0.241605 11.00000 0.01410 0.01780 = 0.01831 -0.00503 0.00060 -0.00448 N5 4 0.749923 0.369910 0.359014 11.00000 0.01808 0.01688 = 0.01938 -0.00485 -0.00294 -0.00564 N6 4 0.856646 0.296111 0.429116 11.00000 0.01402 0.01535 = 0.01921 -0.00673 0.00270 -0.00724 N7 4 0.637990 0.195681 0.525023 11.00000 0.01401 0.01808 = 0.01945 -0.00757 0.00070 -0.00305 N8 4 0.764099 0.172695 0.563223 11.00000 0.01382 0.01850 = 0.01451 -0.00658 0.00136 -0.00415 C1 1 0.391289 0.166310 0.306598 11.00000 0.02163 0.01802 = 0.01663 -0.00814 0.00043 -0.00740 C2 1 0.332594 0.276745 0.205755 11.00000 0.01651 0.01896 = 0.01642 -0.00501 0.00139 -0.00790 AFIX 13 H2 2 0.256976 0.267187 0.170911 11.00000 -1.20000 AFIX 0 C3 1 0.709786 0.366425 0.047714 11.00000 0.02810 0.03899 = 0.03318 -0.00832 0.01008 -0.01441 AFIX 137 H3A 2 0.679382 0.452476 0.014124 11.00000 -1.50000 H3B 2 0.769558 0.329320 0.001689 11.00000 -1.50000 H3C 2 0.755522 0.345417 0.119405 11.00000 -1.50000 AFIX 0 C4 1 0.596153 0.324150 0.059702 11.00000 0.01678 0.02224 = 0.01860 0.00006 0.00330 -0.00505 C5 1 0.549147 0.272131 -0.004586 11.00000 0.02671 0.03268 = 0.01912 -0.00781 0.00374 -0.00657 AFIX 43 H5 2 0.585169 0.255671 -0.067394 11.00000 -1.20000 AFIX 0 C6 1 0.442152 0.249273 0.039206 11.00000 0.02798 0.02356 = 0.01282 -0.00515 -0.00159 -0.00631 C7 1 0.355272 0.190772 0.010932 11.00000 0.04587 0.04682 = 0.02609 -0.01862 0.00338 -0.02494 AFIX 137 H7C 2 0.358541 0.121385 0.072505 11.00000 -1.50000 H7A 2 0.384286 0.165979 -0.052490 11.00000 -1.50000 H7B 2 0.265457 0.246212 -0.005943 11.00000 -1.50000 AFIX 0 C8 1 0.342123 0.533618 0.414586 11.00000 0.03473 0.02421 = 0.03296 -0.01685 0.00219 -0.00644 AFIX 137 H8C 2 0.278703 0.546179 0.467833 11.00000 -1.50000 H8B 2 0.357616 0.607848 0.377517 11.00000 -1.50000 H8A 2 0.424476 0.473351 0.451823 11.00000 -1.50000 AFIX 0 C9 1 0.289670 0.493201 0.333202 11.00000 0.02018 0.02099 = 0.01993 -0.00772 0.00381 -0.00777 C10 1 0.174667 0.548445 0.262636 11.00000 0.01806 0.02041 = 0.02901 -0.00612 0.00230 -0.00387 AFIX 43 H10 2 0.110565 0.622782 0.256228 11.00000 -1.20000 AFIX 0 C11 1 0.172731 0.474709 0.204989 11.00000 0.01332 0.01967 = 0.01975 0.00046 0.00023 -0.00532 C12 1 0.076004 0.484414 0.120081 11.00000 0.02071 0.03003 = 0.03250 -0.00482 -0.00765 -0.00516 AFIX 137 H12A 2 0.118307 0.481351 0.053374 11.00000 -1.50000 H12B 2 0.004040 0.559539 0.105452 11.00000 -1.50000 H12C 2 0.041739 0.418768 0.145301 11.00000 -1.50000 AFIX 0 C13 1 0.859606 0.099498 0.414588 11.00000 0.00856 0.02133 = 0.02537 -0.01107 0.00257 -0.00365 C14 1 0.863772 0.175936 0.487769 11.00000 0.01438 0.01500 = 0.01528 -0.00191 -0.00161 -0.00301 AFIX 13 H14 2 0.950056 0.137060 0.532456 11.00000 -1.20000 AFIX 0 C15 1 0.674419 0.573906 0.236884 11.00000 0.04669 0.02330 = 0.03235 -0.00041 -0.00748 -0.01159 AFIX 137 H15A 2 0.668385 0.555228 0.169533 11.00000 -1.50000 H15C 2 0.702060 0.643453 0.221959 11.00000 -1.50000 H15B 2 0.588797 0.590448 0.265664 11.00000 -1.50000 AFIX 0 C16 1 0.771694 0.471467 0.318174 11.00000 0.02770 0.01819 = 0.02013 -0.00473 0.00471 -0.00924 C17 1 0.892730 0.463658 0.361833 11.00000 0.02390 0.02408 = 0.02657 -0.00793 0.00688 -0.01385 AFIX 43 H17 2 0.930610 0.524409 0.345991 11.00000 -1.20000 AFIX 0 C18 1 0.946089 0.350046 0.432520 11.00000 0.01687 0.02484 = 0.02319 -0.01118 0.00640 -0.00908 C19 1 1.073363 0.292449 0.500379 11.00000 0.01915 0.02839 = 0.03804 -0.01386 0.00025 -0.01089 AFIX 137 H19B 2 1.058350 0.282866 0.576792 11.00000 -1.50000 H19C 2 1.128731 0.341763 0.477233 11.00000 -1.50000 H19A 2 1.116919 0.214745 0.491854 11.00000 -1.50000 AFIX 0 C20 1 0.428591 0.206179 0.603100 11.00000 0.02206 0.03028 = 0.03776 -0.01642 0.01333 -0.01189 AFIX 137 H20C 2 0.381462 0.276159 0.623762 11.00000 -1.50000 H20B 2 0.410209 0.137243 0.650924 11.00000 -1.50000 H20A 2 0.400011 0.218956 0.527688 11.00000 -1.50000 AFIX 0 C21 1 0.571744 0.185152 0.613637 11.00000 0.01970 0.01937 = 0.02494 -0.01079 0.00692 -0.00742 C22 1 0.655372 0.155019 0.706225 11.00000 0.02854 0.02316 = 0.01964 -0.00946 0.00769 -0.00959 AFIX 43 H22 2 0.632118 0.142092 0.778711 11.00000 -1.20000 AFIX 0 C23 1 0.777506 0.147517 0.673132 11.00000 0.02587 0.01539 = 0.01536 -0.00479 0.00255 -0.00682 C24 1 0.904731 0.118731 0.734394 11.00000 0.03248 0.03010 = 0.01738 -0.00583 -0.00318 -0.00942 AFIX 137 H24C 2 0.964900 0.043588 0.729895 11.00000 -1.50000 H24A 2 0.891460 0.112011 0.810638 11.00000 -1.50000 H24B 2 0.941834 0.181586 0.703098 11.00000 -1.50000 AFIX 0 O1W 5 0.745402 0.025604 0.215327 11.00000 0.02310 0.04153 = 0.02698 -0.01798 0.00462 -0.00713 AFIX 3 H1WA 2 0.661398 0.067607 0.223593 11.00000 0.04981 H1WB 2 0.799292 0.041108 0.257792 11.00000 0.08821 AFIX 0 O2W 5 0.832959 0.078780 0.006113 11.00000 0.03715 0.03929 = 0.03598 -0.01395 0.01585 -0.00911 AFIX 3 H2WB 2 0.785316 0.068383 0.061976 11.00000 0.05617 H2WA 2 0.860922 0.004571 0.004076 11.00000 0.05876 AFIX 0 O3W 5 1.048267 0.151422 0.013332 11.00000 0.04019 0.04987 = 0.03677 -0.02190 0.01537 -0.01908 AFIX 3 H3WA 2 0.973948 0.146219 0.003797 11.00000 0.05977 H3WB 2 1.050782 0.155451 0.078341 11.00000 0.08015 AFIX 0 O4W 5 1.145485 0.218013 -0.202035 11.00000 0.04804 0.03677 = 0.03641 -0.00647 -0.00217 -0.01987 AFIX 3 H4WA 2 1.118210 0.192434 -0.138938 11.00000 0.11621 H4WB 2 1.182452 0.152308 -0.211325 11.00000 0.05814 AFIX 0 O5W 5 1.080944 0.187558 0.217931 11.00000 0.03279 0.05029 = 0.03149 -0.01027 0.00552 -0.02557 AFIX 3 H5WB 2 1.140893 0.159590 0.270621 11.00000 0.06979 H5WA 2 1.008390 0.184589 0.243122 11.00000 0.08420 AFIX 0 HKLF 4 REM mob639_a.res in P-1 REM wR2 = 0.0763, GooF = S = 1.060, Restrained GooF = 1.060 for all data REM R1 = 0.0340 for 6539 Fo > 4sig(Fo) and 0.0509 for all 8314 data REM 406 parameters refined using 0 restraints END WGHT 0.0240 0.0000 REM Instructions for potential hydrogen bonds HTAB C2 O5W_$2 HTAB C14 O4_$3 HTAB C19 O4_$3 HTAB C24 O3_$3 HTAB C24 O2W_$4 HTAB O1W O2 HTAB O1W O3 HTAB O1W O4 HTAB O2W O1W HTAB O2W O3W_$5 HTAB O3W O2W HTAB O3W O5W HTAB O4W O3W HTAB O4W O1W_$5 HTAB O5W O1_$6 HTAB O5W O3 REM Highest difference peak 0.754, deepest hole -0.906, 1-sigma level 0.111 Q1 1 0.8226 0.3566 0.2704 11.00000 0.05 0.75 Q2 1 0.3293 0.3039 0.3605 11.00000 0.05 0.58 Q3 1 0.4274 0.3214 0.3407 11.00000 0.05 0.52 Q4 1 0.3094 0.1089 0.4892 11.00000 0.05 0.49 Q5 1 0.5000 0.0000 0.0000 10.50000 0.05 0.48 Q6 1 0.2939 0.0170 0.4716 11.00000 0.05 0.46 Q7 1 0.6357 0.2129 0.3471 11.00000 0.05 0.46 Q8 1 0.9379 0.4030 0.3941 11.00000 0.05 0.46 Q9 1 0.2120 0.3387 -0.1173 11.00000 0.05 0.45 Q10 1 0.3996 0.0630 0.5083 11.00000 0.05 0.45 Q11 1 0.2814 -0.0002 0.4574 11.00000 0.05 0.45 Q12 1 0.5602 0.2602 0.3444 11.00000 0.05 0.43 Q13 1 0.5257 0.6396 0.1666 11.00000 0.05 0.43 Q14 1 0.7239 0.3582 0.3054 11.00000 0.05 0.42 Q15 1 0.5048 0.2069 0.5932 11.00000 0.05 0.41 Q16 1 0.5987 0.5642 0.1824 11.00000 0.05 0.40 Q17 1 0.3763 0.2811 0.1708 11.00000 0.05 0.40 Q18 1 0.7002 0.1382 0.3031 11.00000 0.05 0.39 Q19 1 0.4808 -0.0870 0.5026 11.00000 0.05 0.39 Q20 1 1.1274 0.0552 0.2890 11.00000 0.05 0.39 ; _shelx_res_checksum 24930 _shelx_hkl_file ; 0 0 2 9569.84 411.278 1 0 0 -2 10711.1 703.131 2 0 0 -2 10419.0 440.440 1 0 0 2 9765.18 651.015 4 0 0 -2 11433.9 716.636 3 0 0 -3 114318. 1749.13 1 0 0 -3 114477. 2771.51 3 0 0 3 111133. 2783.56 3 0 0 3 109792. 1685.64 1 0 0 3 111809. 2694.70 4 0 0 -4 295573. 5063.56 3 0 0 4 280303. 5095.78 3 0 0 4 278351. 3080.34 1 0 0 -4 281522. 3126.87 1 0 0 4 295720. 5067.70 4 0 0 -4 299972. 5259.93 2 0 0 5 144512. 3980.95 4 0 0 -5 142358. 2487.76 1 0 0 -5 141561. 4045.88 4 0 0 5 144196. 2490.67 1 0 0 -5 145840. 3991.69 3 0 0 -6 418020. 7359.59 3 0 0 6 406042. 7261.36 4 0 0 6 400069. 4566.50 1 0 0 -6 399761. 4550.38 1 0 0 -7 20874.7 1808.57 3 0 0 7 23287.4 1931.65 4 0 0 -7 23076.6 1962.90 4 0 0 7 22801.3 1180.57 1 0 0 -7 21963.6 1156.95 1 0 0 8 12041.0 1562.48 4 0 0 8 8685.95 813.072 1 0 0 -8 8430.56 1254.44 3 0 0 -8 7487.62 743.191 1 0 0 8 10472.6 1510.73 2 0 0 -8 8809.67 1405.62 4 0 0 9 62210.7 2214.53 1 0 0 -9 56424.9 3338.72 3 0 0 9 60522.7 3535.41 4 0 0 -9 57249.4 2102.23 1 0 0 10 31054.5 2724.59 4 0 0 10 30721.1 1626.08 1 0 0 -10 28556.1 1544.92 1 0 0 -11 78402.8 2639.67 1 0 0 11 81785.0 4677.90 4 0 0 12 1197.73 865.707 4 0 0 13 6960.23 1639.43 4 0 0 14 6071.89 1575.69 4 0 0 15 10367.9 2162.91 4 0 0 16 4877.37 1563.29 4 0 -1 15-496.138 598.226 4 0 -1 14 736.178 608.563 4 0 -1 13 9120.10 1785.38 4 0 -1 12 33583.9 3138.21 4 0 1 -11 5081.56 570.703 1 0 -1 11 5717.12 1314.91 4 0 1 -10 131637. 2848.26 1 0 -1 10 139102. 5606.37 4 0 -1 9 42274.1 2911.03 4 0 1 -9 42988.5 1572.46 1 0 -1 8 10555.8 1372.99 4 0 1 -8 9322.94 704.218 1 0 1 -8 8597.86 1214.12 3 0 1 -7 42623.7 1369.15 1 0 1 -7 41715.8 2515.47 3 0 -1 7 44404.9 2614.69 4 0 1 -7 47290.3 3024.04 4 0 1 -6 12264.5 671.175 1 0 1 -6 11529.1 1222.93 3 0 -1 6 10720.3 1206.85 4 0 1 -6 12723.2 1476.01 4 0 -1 5 75752.8 2885.36 4 0 1 -5 77803.3 1554.23 1 0 1 -5 78689.8 3083.14 2 0 1 -5 78452.4 2880.64 3 0 1 -5 73191.7 3145.04 4 0 -1 4 993580. 9333.39 4 0 1 -4 980630. 4806.16 1 0 1 -4 999999. 9191.14 3 0 1 -4 996994. 9969.09 2 0 -1 3 163139. 3321.76 4 0 1 -3 164542. 3544.86 2 0 1 -3 156675. 3217.62 3 0 1 -3 151798. 1631.05 1 0 1 -3 147894. 3518.55 4 0 1 -2 232497. 3160.38 3 0 1 -2 234215. 3584.47 2 0 1 -2 227462. 3662.02 4 0 -1 2 234395. 3399.40 4 0 1 -1 59798.7 1368.04 2 0 -1 1 57768.6 1425.66 4 0 -1 1 55517.3 1393.53 2 0 -1 -2 678852. 5552.81 3 0 1 2 666428. 4536.08 1 0 1 2 672883. 5752.27 4 0 1 3 276446. 4366.91 4 0 1 3 287889. 3273.81 1 0 -1 -3 267653. 3476.49 1 0 -1 -3 285317. 4378.77 3 0 1 3 274716. 4087.60 2 0 1 4 11238.0 1043.43 4 0 1 4 10253.4 930.676 2 0 -1 -4 10762.2 1008.32 3 0 -1 -4 10350.3 755.183 1 0 1 4 10440.3 695.854 1 0 -1 -5 11753.6 874.054 1 0 1 5 12535.3 1164.74 2 0 1 5 10553.7 1131.56 4 0 1 5 12298.2 813.411 1 0 -1 -6 85256.9 3384.37 3 0 1 6 87048.5 2316.21 1 0 -1 -6 83191.7 2462.98 1 0 1 6 83639.0 3443.70 4 0 1 6 86744.3 3401.07 2 0 1 7 255763. 4126.39 1 0 1 7 245329. 6388.85 4 0 -1 -7 233960. 4419.12 1 0 -1 -7 244359. 6160.76 3 0 1 8 96294.7 4318.65 2 0 1 8 92625.1 4254.29 4 0 -1 -8 91753.0 2878.17 1 0 -1 -8 98225.7 4128.59 4 0 1 8 94891.7 2649.90 1 0 -1 -8 98155.4 4189.76 3 0 1 9 6681.10 1457.59 4 0 -1 -9 5543.79 1081.84 3 0 -1 -9 4611.53 671.777 1 0 1 9 3934.33 599.161 1 0 1 10 20836.8 1399.73 1 0 1 10 23430.8 2450.74 4 0 -1 -10 19678.4 1432.76 1 0 -1 -11 6716.36 881.586 1 0 1 11 7424.90 1482.26 4 0 1 11 9319.00 982.712 1 0 -1 -12 7421.12 933.416 1 0 1 12 7504.54 1599.89 4 0 1 12 8363.90 992.128 1 0 1 13-175.900 305.818 4 0 1 13-121.922 285.933 1 0 1 14-742.820 704.197 4 0 1 15 8110.92 1951.77 4 0 1 16 7928.28 1957.60 4 0 -2 15 18567.1 2805.02 4 0 -2 14-390.323 386.820 4 0 -2 13-363.146 478.436 4 0 -2 12 174.193 477.818 4 0 -2 11 27557.3 2667.62 4 0 -2 10 24621.1 2383.88 4 0 2 -10 21862.6 869.592 1 0 2 -9 45.7694 99.8935 1 0 -2 9 659.067 473.845 4 0 2 -8 65461.3 1516.48 1 0 2 -8 60648.7 3238.97 3 0 -2 8 63436.9 3361.44 4 0 2 -7 114113. 1899.30 1 0 2 -7 110095. 5022.10 4 0 2 -7 117369. 4198.72 3 0 -2 7 116721. 4236.57 4 0 -2 7 118761. 5073.65 2 0 2 -6 24029.2 827.121 1 0 -2 6 21549.8 1712.57 4 0 -2 6 25231.1 2195.65 2 0 2 -6 25457.3 2241.67 4 0 2 -6 24856.6 1800.68 3 0 -2 5 322.284 350.087 2 0 -2 5 433.629 317.575 4 0 2 -5 309.391 109.339 1 0 2 -5 211.347 277.301 4 0 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2 9 3 5 106642. 4234.02 4 9 3 6 532.012 429.176 4 9 3 7 881.411 574.682 4 9 3 8 16924.7 1964.28 4 9 3 9 106147. 5112.46 4 9 3 10 19881.3 2338.17 4 9 3 11 10074.3 1778.07 4 9 3 12 1068.67 644.401 4 9 3 13 17.4862 306.256 4 9 4 -12 6828.17 1734.39 2 9 4 -11 1494.33 929.640 2 9 4 -10 2939.74 1101.05 2 9 4 -9 21031.3 2843.27 2 9 4 -8 61912.2 4797.19 2 9 4 -7 6844.00 1709.94 2 9 4 -6-2092.79 1098.50 2 9 4 -5 9792.43 983.499 4 9 4 -5 9289.16 1869.89 2 9 4 -4 576.483 302.557 4 9 4 -4 391.192 523.040 2 9 4 -3 10062.5 894.362 4 9 4 -3 9334.33 1841.32 2 9 4 -2 6660.94 766.210 4 9 4 -2 6912.95 1630.07 2 9 4 -1 42114.4 4016.40 2 9 4 -1 41475.7 1896.41 4 9 4 0 46562.1 4355.22 2 9 4 0 44409.5 1944.77 4 9 4 1 83498.2 5901.57 2 9 4 1 73588.7 2601.72 4 9 4 2 9656.96 1007.86 4 9 4 2 11145.2 2310.54 2 9 4 3 396.124 216.049 4 9 4 3 504.062 862.396 2 9 4 4 5655.62 914.428 4 9 4 4 8164.13 1892.63 2 9 4 5 169912. 5117.70 4 9 4 6 118469. 4534.83 4 9 4 7 85866.4 4111.66 4 9 4 8 442.381 512.130 4 9 4 9 1825.30 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11 1309.67 751.788 4 9 5 12 15635.4 2255.78 4 9 5 13 32971.1 3446.51 4 9 5 14 16102.2 2506.63 4 9 6 -11 12906.7 2328.31 2 9 6 -10 30329.7 3441.91 2 9 6 -9 53019.8 4454.95 2 9 6 -8 17673.4 2687.35 2 9 6 -7-462.458 542.437 2 9 6 -6 778.361 616.955 2 9 6 -5 17576.0 2572.25 2 9 6 -4 50212.1 4266.34 2 9 6 -3 1176.61 693.877 2 9 6 -2 21077.6 2828.53 2 9 6 -1-9.19081 119.707 2 9 6 0 3130.29 1148.86 2 9 6 1 6231.34 1608.43 2 9 6 2 1333.53 262.459 4 9 6 2-1591.09 927.693 2 9 6 3 44202.5 1890.09 4 9 6 3 43571.8 4335.39 2 9 6 4 92415.5 3189.47 4 9 6 4 89292.5 6341.10 2 9 6 5 16148.8 1502.47 4 9 6 5 13748.5 2606.85 2 9 6 6 553.101 301.133 4 9 6 7 5127.16 1011.76 4 9 6 8 27658.9 2479.98 4 9 6 9 95732.2 4872.06 4 9 6 10 70515.2 4426.74 4 9 6 10 67524.0 3791.61 1 9 6 11 20863.3 2535.95 4 9 6 11 21265.6 2053.69 1 9 6 12 12.4865 294.850 4 9 6 13 280.648 599.514 4 9 6 14 13817.0 2360.95 4 9 7 -10 8299.31 1869.48 2 9 7 -9 4410.00 1365.35 2 9 7 -8 21819.7 2976.01 2 9 7 -7 23305.8 3027.01 2 9 7 -6 1213.20 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37946.7 3722.06 2 -10 4 5 37883.9 3835.53 1 10 -4 -4 23825.2 3026.99 2 -10 4 4 24421.2 2997.84 1 -10 4 3 4282.49 1262.42 1 10 -4 -3 1766.45 998.827 2 -10 4 2 1004.21 633.183 1 10 -4 -2 822.673 729.570 2 -10 4 1 1779.85 779.521 1 10 -4 -1 1746.21 1019.26 2 10 -4 0 10425.6 2421.45 4 10 -4 0 8305.58 1978.58 2 10 -4 1 118.682 826.072 4 10 -4 1 88.8179 801.733 2 10 -4 2 22433.0 3348.75 4 10 -4 2 22700.6 3510.66 2 10 -4 3 25313.2 3469.33 4 10 -4 3 25269.0 3972.70 2 10 -4 4 10341.9 2174.45 4 10 -4 4 10802.9 2535.51 2 10 -4 5 2418.08 1029.08 4 10 -4 6-108.042 996.668 4 10 -3 -13 7041.62 1595.18 2 10 -3 -12 1565.11 834.334 2 10 -3 -11 16647.9 2478.43 2 -10 3 11 16953.9 2985.23 1 10 -3 -10 12240.2 2096.80 2 -10 3 10 18080.3 2980.64 1 10 -3 -9 15112.1 2389.86 2 -10 3 9 16827.0 2889.45 1 10 -3 -8 11518.2 2043.19 2 -10 3 8 13944.4 2579.77 1 10 -3 -7 1949.53 1183.19 2 -10 3 7 2531.10 1185.41 1 10 -3 -6-1074.68 778.254 2 -10 3 6-565.998 718.730 1 10 -3 -5 6186.44 1569.19 2 -10 3 5 3709.89 1239.45 1 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202.824 849.386 2 10 3 4 32510.2 2346.64 4 10 3 4 31984.9 4126.57 2 10 3 5 24610.0 2134.57 4 10 3 5 26633.2 3823.44 2 10 3 6 327.287 362.634 4 10 3 7 6621.32 1223.79 4 10 3 8 40.2668 299.473 4 10 3 9 39383.7 3213.66 4 10 3 10 48705.4 3739.72 4 10 3 11 38876.6 3507.98 4 10 3 12 858.415 831.379 4 10 4 -11 9645.72 2024.93 2 10 4 -10 9350.98 2070.31 2 10 4 -9 17917.1 2694.21 2 10 4 -8 42472.0 4156.73 2 10 4 -7 51790.7 4493.67 2 10 4 -6 17301.2 2569.23 2 10 4 -5 2088.82 1082.63 2 10 4 -4 2159.27 909.896 2 10 4 -3 40870.7 1909.50 4 10 4 -3 37859.3 3948.23 2 10 4 -2 25943.8 1633.64 4 10 4 -2 24691.8 3233.76 2 10 4 -2 24479.4 1678.90 4 10 4 -1-737.189 997.825 2 10 4 -1-62.9887 232.369 4 10 4 0 4486.22 704.415 4 10 4 0 5811.44 1765.44 2 10 4 1 6004.44 790.862 4 10 4 1 4449.90 1690.43 2 10 4 2 4440.01 736.079 4 10 4 2 4760.01 1617.25 2 10 4 3 57343.1 2721.54 4 10 4 3 60926.8 5649.93 2 10 4 4 41886.8 2471.35 4 10 4 4 39073.6 4519.28 2 10 4 5 14560.1 1569.77 4 10 4 5 12768.0 2661.23 2 10 4 6 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16541.2 2023.02 4 10 5 10-393.999 477.088 4 10 5 11 3828.37 1152.84 4 10 5 12-1112.87 764.391 4 10 5 13 40529.2 3887.70 4 10 6 -10 40492.7 4167.84 2 10 6 -9 28295.2 3480.98 2 10 6 -8 600.451 732.034 2 10 6 -7 825.790 686.033 2 10 6 -6 14556.3 2523.66 2 10 6 -5 78904.8 5587.74 2 10 6 -4 135942. 7384.94 2 10 6 -3 54462.6 4758.35 2 10 6 -2 6767.35 1765.74 2 10 6 -1 2796.86 1176.20 2 10 6 0 15880.4 2753.62 2 10 6 1 123607. 7683.00 2 10 6 2 97922.9 2406.80 4 10 6 2 105634. 7234.94 2 10 6 3 1896.38 435.204 4 10 6 3-958.500 1196.01 2 10 6 4 41404.5 2194.94 4 10 6 4 45813.1 4880.29 2 10 6 5 24572.9 1873.64 4 10 6 5 22579.4 3442.24 2 10 6 6 2715.63 761.805 4 10 6 6 1143.04 1088.59 2 10 6 7 22469.4 2104.80 4 10 6 8 543.171 357.609 4 10 6 9 29440.4 2702.31 4 10 6 10 33531.4 3051.50 4 10 6 10 32308.8 2733.29 1 10 6 11 3329.41 1099.38 4 10 6 12 203.038 342.909 4 10 6 13 210.824 383.193 4 10 6 14 7359.09 1716.78 4 10 7 -9 18581.0 2838.69 2 10 7 -8 66205.8 5299.09 2 10 7 -7 16730.2 2674.60 2 10 7 -6 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5038.38 1730.55 2 13 -2 -4 1098.06 1235.64 2 13 -2 -3 2802.05 1624.23 2 13 -2 -2 5635.67 2177.72 2 13 -2 -2 5623.13 1870.89 4 13 -2 -1 44772.4 5438.41 2 13 -2 -1 34538.3 4226.56 4 13 -2 0 39847.8 5255.02 2 13 -2 0 44004.0 4703.14 4 13 -2 1 2926.75 1180.00 4 13 -2 1 1535.13 1260.75 2 13 -2 2 1714.89 1119.80 4 13 -2 2 1426.56 1230.92 2 13 -2 3 1953.19 931.729 4 13 -2 3-57.0142 620.269 2 13 -2 4 10133.0 2898.15 2 13 -1 -9-18.4051 490.470 2 13 -1 -8 11676.0 2467.70 2 13 -1 -7 8298.68 2249.81 2 13 -1 -6 4215.33 1632.68 2 13 -1 -5 6191.80 1900.11 2 13 -1 -4 21258.8 3605.26 2 13 -1 -3 5878.86 2008.00 2 13 -1 -2-1080.11 933.552 2 13 -1 -2-928.692 1002.71 4 13 -1 -1 1269.45 1767.55 2 13 -1 -1 160.894 699.183 4 13 -1 0 11779.3 2891.17 2 13 -1 0 7910.66 1991.17 4 13 -1 1 71855.1 7189.03 2 13 -1 1 67587.3 5251.77 4 13 -1 2 46475.5 5931.57 2 13 -1 2 33559.4 3740.82 4 13 -1 3 5871.54 1616.09 4 13 -1 3 6747.50 2436.97 2 13 -1 4 1760.75 856.125 4 13 -1 4 545.816 840.895 2 13 -1 5-1586.39 917.808 4 13 0 -8-248.498 501.527 2 13 0 -7-1117.11 756.158 2 13 0 -6 4469.93 1692.18 2 13 0 -5 12260.4 2652.22 2 13 0 -4 2716.27 1231.57 2 13 0 -3 18466.2 3225.44 2 13 0 -2 22074.1 3633.94 2 13 0 -2 18913.6 2791.96 4 13 0 -1 2457.03 1313.07 2 13 0 -1 5643.30 1490.67 4 13 0 0 335.821 955.612 2 13 0 0 1815.09 999.961 4 13 0 1-482.380 508.160 4 13 0 1 367.892 673.815 2 13 0 2 20622.9 2709.38 4 13 0 2 28571.1 4618.13 2 13 0 3 67623.8 7183.40 2 13 0 3 53825.0 4296.27 4 13 0 4 49621.7 4162.14 4 13 0 4 60010.7 7131.18 2 13 0 5 3389.86 1154.64 4 13 0 5 8492.26 2846.92 2 13 0 6-177.153 372.901 4 13 1 -8-93.5815 250.292 2 13 1 -7-801.578 974.612 2 13 1 -6 3309.01 1580.79 2 13 1 -5 2151.90 1192.03 2 13 1 -4 7224.71 2011.60 2 13 1 -3 14718.0 2899.73 2 13 1 -2-241.918 384.124 2 13 1 -1 14820.6 3086.05 2 13 1 0 28018.1 2962.49 4 13 1 0 28004.8 4458.31 2 13 1 1 1144.48 599.874 4 13 1 1 4143.16 1897.63 2 13 1 2-554.847 474.907 4 13 1 2-544.144 1147.71 2 13 1 3-550.331 677.468 4 13 1 3 1174.56 1627.68 2 13 1 4 19084.9 2335.78 4 13 1 4 24501.4 4392.06 2 13 1 5 32797.7 3165.11 4 13 1 5 38412.6 5684.25 2 13 1 6 15066.7 2220.47 4 13 1 7 300.882 431.167 4 13 2 -8 5630.55 1754.45 2 13 2 -7 20312.5 3282.47 2 13 2 -6 1918.43 1163.21 2 13 2 -5 2023.89 1076.87 2 13 2 -4 9386.92 2344.06 2 13 2 -3 148.740 529.382 2 13 2 -2 1316.10 898.492 2 13 2 -1 10572.4 2589.68 2 13 2 0 4103.11 1721.25 2 13 2 1 28576.7 4568.93 2 13 2 2 25626.9 4489.66 2 13 2 3 1678.32 849.177 4 13 2 3 1720.61 1165.10 2 13 2 4 1171.88 551.596 4 13 2 4 2650.42 1517.92 2 13 2 5 1428.52 698.244 4 13 2 5 2674.41 1616.65 2 13 2 6 23943.8 2580.73 4 13 2 7 19181.1 2381.07 4 13 3 -7 2280.87 1274.59 2 13 3 -6 9194.66 2209.37 2 13 3 -5 15970.5 2950.41 2 13 3 -4 997.808 828.355 2 13 3 -3 134.484 706.873 2 13 3 -2 14564.6 3014.98 2 13 3 -1 7457.46 2158.85 2 13 3 0 1174.56 1151.24 2 13 3 1 1282.03 1150.93 2 13 3 2 25872.0 4250.79 2 13 3 3 67979.2 7067.64 2 13 3 4 35790.1 5266.37 2 13 3 5-803.753 891.264 2 13 3 6 901.101 1087.34 2 13 4 -7 1118.13 755.307 2 13 4 -6 5173.02 1728.35 2 13 4 -5 989.962 801.427 2 13 4 -4 8389.16 2166.11 2 13 4 -3 1635.60 1051.22 2 13 4 -2 2586.83 1265.26 2 13 4 -1 23274.1 3876.25 2 13 4 0 20790.0 3736.81 2 13 4 1-1322.90 933.628 2 13 4 2 2880.98 1688.43 2 13 4 3 3075.12 1878.64 2 13 4 4 63866.8 6867.91 2 13 4 5 93661.5 8321.84 2 13 4 6 30972.9 5160.33 2 13 5 -6 11641.6 2612.17 2 13 5 -5 2925.29 1386.43 2 13 5 -4 6450.06 2060.49 2 13 5 -3 4851.56 1651.98 2 13 5 -2 11864.1 2687.89 2 13 5 -1-495.712 728.997 2 13 5 0 4033.39 1664.73 2 13 5 1 24396.0 4094.85 2 13 5 2 10758.2 2915.41 2 13 5 3 1392.19 1294.17 2 13 5 4 3805.42 1894.89 2 13 5 5 7111.83 2256.51 2 13 5 6 57888.6 6674.89 2 13 6 -5 30334.5 4096.23 2 13 6 -4 1808.87 1123.23 2 13 6 -3 7586.20 2230.82 2 13 6 -2-1094.41 847.239 2 13 6 -1 944.513 819.162 2 13 6 0 2438.07 1226.40 2 13 6 1-970.192 865.348 2 13 6 2 6895.45 2379.18 2 13 6 3 46786.5 5764.28 2 13 6 4 5610.09 2123.64 2 13 6 5 26.2442 958.632 2 13 6 6-1107.14 1031.00 2 13 7 -5 8641.87 2246.09 2 13 7 -4 22323.5 3495.97 2 13 7 -3 6764.81 1942.34 2 13 7 -2 810.595 1028.88 2 13 7 -1 5636.67 1881.61 2 13 7 0 5801.35 2161.66 2 13 7 1 916.746 949.472 2 13 7 2-1148.13 1075.54 2 13 7 3-3297.68 1580.74 2 13 7 4 14944.3 3257.04 2 13 7 5 17448.1 3619.13 2 13 7 6 8472.98 2430.30 2 13 7 7 1242.33 1164.60 2 13 8 -4 1683.71 1156.01 2 13 8 -3 6764.99 2010.02 2 13 8 -2 4892.05 1783.99 2 13 8 -1 787.927 744.620 2 13 8 0 722.447 714.223 2 13 8 1 6512.39 2015.37 2 13 8 2 6231.93 2024.54 2 13 8 3 736.530 698.121 2 13 8 4 4529.41 1773.95 2 13 8 5 2143.04 1388.06 2 13 8 6 21243.7 4017.78 2 13 9 -3 3884.45 1552.55 2 13 9 -2 147.502 314.167 2 13 9 -1 5469.29 1958.87 2 13 9 0 8602.25 2319.95 2 13 9 1-482.614 752.356 2 13 9 2 9043.43 2705.79 2 13 9 3 24830.1 4082.08 2 13 9 4 239.195 780.890 2 13 9 5 3588.79 1688.64 2 13 9 6 166.954 415.497 2 13 10 -2 948.505 886.508 2 13 10 -1 2997.38 1523.60 2 13 10 0-123.748 676.634 2 13 10 1 12334.8 2822.31 2 13 10 2 7179.69 2138.62 2 13 10 3 13504.6 2972.80 2 13 10 4 60367.7 6414.66 2 13 10 5 16087.6 3346.68 2 13 10 6 197.748 384.490 2 13 11 0 2419.91 1260.46 2 13 11 1 12297.2 2800.69 2 13 11 2-492.176 640.521 2 13 11 3 2366.25 1283.23 2 13 11 4-292.529 509.348 2 13 11 5 21851.6 3827.55 2 13 11 9 9157.08 2062.12 1 13 12 2 3022.09 1470.99 2 13 12 3 1891.64 1422.13 2 13 12 4 932.377 1237.04 2 14 -1 -5 11676.2 2645.91 2 14 -1 -4-451.669 762.087 2 14 -1 -3-2694.87 1479.13 2 14 -1 -2 3071.33 1613.23 2 14 -1 -1 18408.2 3576.82 2 14 -1 0 6809.86 2287.79 2 14 -1 1-1557.07 1502.62 2 14 0 -5 37218.4 4744.54 2 14 0 -4 14264.5 3152.37 2 14 0 -3-3651.94 1595.06 2 14 0 -2-1555.48 1224.62 2 14 0 -1 538.322 892.780 2 14 0 0 26232.7 4553.54 2 14 0 1 38198.6 5380.09 2 14 1 -5 132.673 379.507 2 14 1 -4 22160.3 3856.71 2 14 1 -3 36069.8 4970.81 2 14 1 -2 11653.4 2938.04 2 14 1 -1-1726.74 1581.46 2 14 1 0 4708.79 1853.09 2 14 1 1-1058.02 1040.76 2 14 1 2 12365.3 3208.42 2 14 2 -5 8071.01 2257.53 2 14 2 -4 1134.60 1131.54 2 14 2 -3 1498.64 1066.80 2 14 2 -2 35295.2 4856.77 2 14 2 -1 23674.9 4200.53 2 14 2 0-2988.74 1701.39 2 14 2 1 16043.3 3667.63 2 14 2 2 3785.46 2045.87 2 14 3 -4 30684.3 4390.62 2 14 3 -3-1544.19 1283.99 2 14 3 -2-1965.83 1227.87 2 14 3 -1 1807.19 1335.02 2 14 3 0 15648.6 3477.83 2 14 3 1 19311.2 3935.54 2 14 3 2 780.201 1313.83 2 14 3 3 9276.96 2855.81 2 14 4 -4 17533.0 3379.71 2 14 4 -3 26555.3 4160.80 2 14 4 -2 19330.8 3538.80 2 14 4 -1-1431.38 1226.08 2 14 4 0 3567.40 1670.91 2 14 4 1-461.477 733.267 2 14 4 2 22966.7 4312.23 2 14 4 3 12983.4 3308.64 2 14 5 -3 2314.24 1333.73 2 14 5 -2 17247.0 3508.31 2 14 5 -1 34772.4 5023.22 2 14 5 0 15331.1 3435.39 2 14 5 1 945.979 1412.92 2 14 5 2 986.349 1421.09 2 14 5 3 1334.15 1085.98 2 14 6 -2 743.424 1196.78 2 14 6 -1 7277.59 2252.50 2 14 6 0 41908.4 5527.36 2 14 6 1 38029.8 5490.53 2 14 6 2 734.221 1265.06 2 14 6 3 6019.73 2356.57 2 14 7 -1 6865.82 2312.10 2 14 7 0-309.577 1006.50 2 14 7 1 7942.34 2484.41 2 14 7 2 39185.1 5371.10 2 0 0 0 0.00 0.00 0 TITL mob639 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 10.858094 12.600300 12.979644 72.3069 89.2355 71.1901 ZERR 2.00 0.000449 0.000617 0.000547 0.0041 0.0034 0.0041 LATT 1 SFAC C H N O Ag UNIT 48.00 48.00 16.00 8.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 8310