# Electronic Supplementary Material (ESI) for RSC Advances. # This journal is © The Royal Society of Chemistry 2018 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_agpypo_meta _database_code_depnum_ccdc_archive 'CCDC 1883488' _audit_update_record ; 2018-12-06 deposited with the CCDC. 2018-12-26 downloaded from the CCDC. ; _audit_creation_method SHELXL-2017/1 _shelx_SHELXL_version_number 2017/1 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H11 Ag N2 O6 P2' _chemical_formula_sum 'C10 H11 Ag N2 O6 P2' _chemical_formula_weight 425.02 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' 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' P P 0.1023 0.0942 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.3129(8) _cell_length_b 6.2896(6) _cell_length_c 12.7052(12) _cell_angle_alpha 90 _cell_angle_beta 93.007(4) _cell_angle_gamma 90 _cell_volume 663.37(11) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4354 _cell_measurement_theta_min 2.8609 _cell_measurement_theta_max 27.5253 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 2.128 _exptl_crystal_F_000 420 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.386 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.112 _exptl_absorpt_coefficient_mu 1.790 _shelx_estimated_absorpt_T_min 0.545 _shelx_estimated_absorpt_T_max 0.825 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS V2014/5 (Bruker AXS Inc.)' _exptl_absorpt_correction_T_min 0.58 _exptl_absorpt_correction_T_max 0.71 _exptl_absorpt_special_details ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Nonius KappaCCD with Bruker APEXII detector' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7704 _diffrn_reflns_av_unetI/netI 0.0182 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.861 _diffrn_reflns_theta_max 27.489 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 1521 _reflns_number_gt 1415 _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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _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^)+(0.0259P)^2^+0.4690P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1521 _refine_ls_number_parameters 100 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0220 _refine_ls_R_factor_gt 0.0197 _refine_ls_wR_factor_ref 0.0511 _refine_ls_wR_factor_gt 0.0494 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.064 _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 1.000000 0.000000 0.000000 0.02210(8) Uani 1 2 d S . P . . P1 P 1.07017(5) 0.61257(7) 0.32471(3) 0.01152(11) Uani 1 1 d . . . . . O1 O 1.22545(16) 0.49082(18) 0.32964(11) 0.0148(3) Uani 1 1 d . . . . . O2 O 1.09427(16) 0.8590(2) 0.31623(10) 0.0160(3) Uani 1 1 d D . . . . H2 H 1.149(3) 0.895(4) 0.2739(17) 0.019 Uiso 1 1 d D U . . . O3 O 0.96190(16) 0.5786(2) 0.41580(10) 0.0186(3) Uani 1 1 d . . . . . H3O H 1.000000 0.500000 0.500000 0.028 Uiso 1 2 d S U P . . N1 N 0.91016(18) 0.2809(2) 0.06845(12) 0.0151(3) Uani 1 1 d . . . . . C1 C 0.9902(2) 0.3511(3) 0.15674(14) 0.0136(3) Uani 1 1 d . . . . . H1 H 1.076375 0.267214 0.186091 0.016 Uiso 1 1 calc R U . . . C2 C 0.9535(2) 0.5385(3) 0.20674(14) 0.0117(3) Uani 1 1 d . . . . . C3 C 0.8255(2) 0.6599(3) 0.16335(14) 0.0152(3) Uani 1 1 d . . . . . H3 H 0.797168 0.790726 0.194888 0.018 Uiso 1 1 calc R U . . . C4 C 0.7404(2) 0.5869(3) 0.07370(15) 0.0181(4) Uani 1 1 d . . . . . H4 H 0.651649 0.665423 0.043877 0.022 Uiso 1 1 calc R U . . . C5 C 0.7868(2) 0.3975(3) 0.02820(14) 0.0167(4) Uani 1 1 d . . . . . H5 H 0.729011 0.348834 -0.033669 0.020 Uiso 1 1 calc R U . . . 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 0.02920(14) 0.01493(12) 0.02254(13) -0.00802(7) 0.00486(9) -0.00030(8) P1 0.0131(2) 0.0122(2) 0.0093(2) -0.00059(16) 0.00170(16) -0.00016(16) O1 0.0145(6) 0.0166(7) 0.0132(6) -0.0011(4) -0.0010(5) 0.0019(5) O2 0.0200(7) 0.0129(6) 0.0156(7) -0.0014(5) 0.0048(5) -0.0023(5) O3 0.0182(6) 0.0253(7) 0.0128(6) 0.0029(5) 0.0054(5) 0.0008(6) N1 0.0163(7) 0.0145(7) 0.0145(7) -0.0040(6) 0.0017(6) -0.0014(6) C1 0.0121(8) 0.0138(8) 0.0150(8) -0.0003(6) -0.0003(6) 0.0006(6) C2 0.0122(8) 0.0132(8) 0.0101(8) 0.0008(6) 0.0032(6) -0.0018(6) C3 0.0167(9) 0.0139(8) 0.0153(9) 0.0005(7) 0.0039(7) 0.0022(7) C4 0.0175(9) 0.0185(9) 0.0179(9) 0.0034(7) -0.0013(7) 0.0026(7) C5 0.0162(8) 0.0191(9) 0.0147(9) 0.0008(7) -0.0012(7) -0.0033(7) _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 N1 2.1219(15) . ? Ag1 N1 2.1219(15) 3_755 ? P1 O1 1.4993(13) . ? P1 O3 1.5181(14) . ? P1 O2 1.5670(14) . ? P1 C2 1.8032(18) . ? O2 H2 0.760(19) . ? O3 H3O 1.2100 . ? N1 C5 1.341(2) . ? N1 C1 1.348(2) . ? C1 C2 1.381(2) . ? C1 H1 0.9500 . ? C2 C3 1.399(2) . ? C3 C4 1.387(2) . ? C3 H3 0.9500 . ? C4 C5 1.387(3) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? 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 N1 Ag1 N1 180.0 . 3_755 ? O1 P1 O3 116.09(8) . . ? O1 P1 O2 113.27(7) . . ? O3 P1 O2 105.95(8) . . ? O1 P1 C2 109.10(8) . . ? O3 P1 C2 106.42(8) . . ? O2 P1 C2 105.27(8) . . ? P1 O2 H2 115.4(19) . . ? P1 O3 H3O 127.00 . . ? C5 N1 C1 118.19(16) . . ? C5 N1 Ag1 125.31(12) . . ? C1 N1 Ag1 116.41(12) . . ? N1 C1 C2 123.44(16) . . ? N1 C1 H1 118.3 . . ? C2 C1 H1 118.3 . . ? C1 C2 C3 117.81(16) . . ? C1 C2 P1 118.72(13) . . ? C3 C2 P1 123.46(14) . . ? C4 C3 C2 119.16(17) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C5 119.06(16) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? N1 C5 C4 122.32(16) . . ? N1 C5 H5 118.8 . . ? C4 C5 H5 118.8 . . ? 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 C5 N1 C1 C2 -1.2(3) . . . . ? Ag1 N1 C1 C2 175.61(14) . . . . ? N1 C1 C2 C3 0.5(3) . . . . ? N1 C1 C2 P1 179.74(14) . . . . ? O1 P1 C2 C1 18.76(17) . . . . ? O3 P1 C2 C1 -107.20(15) . . . . ? O2 P1 C2 C1 140.63(15) . . . . ? O1 P1 C2 C3 -162.07(15) . . . . ? O3 P1 C2 C3 71.97(17) . . . . ? O2 P1 C2 C3 -40.21(17) . . . . ? C1 C2 C3 C4 0.7(3) . . . . ? P1 C2 C3 C4 -178.43(14) . . . . ? C2 C3 C4 C5 -1.3(3) . . . . ? C1 N1 C5 C4 0.5(3) . . . . ? Ag1 N1 C5 C4 -175.95(14) . . . . ? C3 C4 C5 N1 0.7(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 O2 H2 O1 0.760(19) 1.82(2) 2.5807(19) 177(3) 2_755 yes C1 H1 O1 0.95 2.41 3.272(2) 150.7 2_745 yes _refine_diff_density_max 0.477 _refine_diff_density_min -0.450 _refine_diff_density_rms 0.074 _shelx_res_file ; TITL agpypo_meta_robert_0m in P2(1)/n agpypo_meta.res created by SHELXL-2017/1 at 20:41:39 on 07-Oct-2017 CELL 0.71073 8.3129 6.2896 12.7052 90.000 93.007 90.000 ZERR 2.00 0.0008 0.0006 0.0012 0.000 0.004 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N O P Ag UNIT 20 22 4 12 4 2 OMIT -3 55 L.S. 5 EQIV $1 -x+2, -y+1, -z+1 RTAB OOD O3 O3_$1 ACTA BOND $H FMAP 2 PLAN -10 SIZE 0.112 0.250 0.386 HTAB EQIV $3 -x+5/2, y+1/2, -z+1/2 HTAB O2 O1_$3 HTAB O3 O3_$1 EQIV $4 -x+5/2, y-1/2, -z+1/2 HTAB C1 O1_$4 CONF TEMP -123.000 WGHT 0.025900 0.469000 FVAR 0.19646 AG1 6 1.000000 0.000000 0.000000 10.50000 0.02920 0.01493 = 0.02254 -0.00802 0.00486 -0.00030 P1 5 1.070168 0.612572 0.324705 11.00000 0.01312 0.01222 = 0.00935 -0.00059 0.00170 -0.00016 O1 4 1.225448 0.490825 0.329639 11.00000 0.01452 0.01656 = 0.01320 -0.00112 -0.00097 0.00194 DFIX 0.82 0.03 O2 H2 O2 4 1.094272 0.858956 0.316234 11.00000 0.02004 0.01289 = 0.01560 -0.00136 0.00480 -0.00230 H2 2 1.149495 0.895157 0.273864 11.00000 -1.20000 O3 4 0.961895 0.578551 0.415795 11.00000 0.01819 0.02532 = 0.01275 0.00293 0.00542 0.00077 H3O 2 1.000000 0.500000 0.500000 10.50000 -1.50000 N1 3 0.910163 0.280854 0.068451 11.00000 0.01632 0.01447 = 0.01454 -0.00404 0.00174 -0.00143 C1 1 0.990199 0.351083 0.156737 11.00000 0.01211 0.01377 = 0.01495 -0.00028 -0.00030 0.00057 AFIX 43 H1 2 1.076375 0.267214 0.186091 11.00000 -1.20000 AFIX 0 C2 1 0.953485 0.538540 0.206738 11.00000 0.01220 0.01316 = 0.01014 0.00081 0.00321 -0.00184 C3 1 0.825465 0.659937 0.163347 11.00000 0.01670 0.01393 = 0.01529 0.00048 0.00387 0.00217 AFIX 43 H3 2 0.797168 0.790726 0.194888 11.00000 -1.20000 AFIX 0 C4 1 0.740399 0.586889 0.073697 11.00000 0.01750 0.01855 = 0.01790 0.00343 -0.00131 0.00264 AFIX 43 H4 2 0.651649 0.665423 0.043877 11.00000 -1.20000 AFIX 0 C5 1 0.786750 0.397545 0.028198 11.00000 0.01624 0.01907 = 0.01472 0.00080 -0.00119 -0.00335 AFIX 43 H5 2 0.729011 0.348834 -0.033669 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM agpypo_meta_robert_0m in P2(1)/n REM R1 = 0.0197 for 1415 Fo > 4sig(Fo) and 0.0220 for all 1521 data REM 100 parameters refined using 1 restraints END WGHT 0.0255 0.4893 REM Instructions for potential hydrogen bonds HTAB O2 O1_$3 HTAB O3 O3_$1 HTAB C1 O1_$4 REM Highest difference peak 0.477, deepest hole -0.450, 1-sigma level 0.074 Q1 1 1.0754 0.3814 0.3244 11.00000 0.05 0.48 Q2 1 1.0052 0.5778 0.2555 11.00000 0.05 0.38 Q3 1 0.7542 0.4762 0.0624 11.00000 0.05 0.37 Q4 1 0.9594 0.4406 0.1936 11.00000 0.05 0.36 Q5 1 0.9030 0.6004 0.1797 11.00000 0.05 0.34 Q6 1 0.9330 0.1700 0.0560 11.00000 0.05 0.32 Q7 1 1.1480 0.5302 0.3249 11.00000 0.05 0.29 Q8 1 1.1549 -0.3210 -0.0594 11.00000 0.05 0.28 Q9 1 1.0561 -0.3158 -0.1140 11.00000 0.05 0.26 Q10 1 0.9987 0.5503 0.3848 11.00000 0.05 0.26 ; _shelx_res_checksum 18824 _shelx_hkl_file ; 1 0 0 -0.27 0.08 1 0 0 -0.41 0.06 -1 0 0 -0.48 0.06 -1 0 0 -0.29 0.08 -1 0 0 -0.49 0.07 1 0 0 -0.51 0.05 1 0 0 -0.43 0.07 2 0 0 493.40 9.72 2 0 0 498.07 9.71 -2 0 0 499.09 10.17 -2 0 0 478.25 9.67 -2 0 0 475.45 9.71 2 0 0 487.16 9.67 -3 0 0 -0.03 0.13 -3 0 0 -0.05 0.10 3 0 0 0.13 0.12 3 0 0 -0.06 0.11 3 0 0 0.05 0.12 -3 0 0 0.36 0.15 -4 0 0 294.57 6.49 -4 0 0 313.20 6.61 4 0 0 308.91 6.49 4 0 0 321.22 6.63 -4 0 0 304.88 6.59 -5 0 0 0.02 0.18 5 0 0 -0.18 0.12 -5 0 0 0.09 0.15 5 0 0 -0.06 0.14 6 0 0 0.34 0.24 -6 0 0 0.11 0.18 -6 0 0 0.53 0.26 -7 0 0 0.01 0.17 7 0 0 -0.17 0.17 -7 0 0 -0.18 0.23 8 0 0 1.94 0.40 -8 0 0 1.92 0.46 -8 0 0 2.30 0.54 -9 0 0 0.00 0.25 -9 0 0 -0.31 0.22 9 0 0 0.23 0.27 -10 0 0 8.91 1.11 -10 0 0 9.70 1.10 0 -1 0 -0.45 0.05 0 -1 0 -0.54 0.05 0 -1 0 -0.40 0.07 0 1 0 -0.49 0.04 0 1 0 -0.47 0.07 1 -1 0 2.23 0.20 -1 -1 0 2.01 0.18 -1 -1 0 2.34 0.14 1 -1 0 1.83 0.20 -1 -1 0 2.49 0.18 -1 -1 0 2.17 0.15 1 -1 0 2.07 0.17 -1 -1 0 2.82 0.15 1 1 0 2.17 0.09 1 1 0 2.10 0.09 -1 1 0 2.19 0.19 -1 1 0 2.08 0.20 1 1 0 2.79 0.20 1 1 0 2.26 0.10 1 1 0 2.15 0.18 -1 1 0 1.93 0.19 -1 1 0 1.93 0.18 2 -1 0 83.96 2.07 -2 -1 0 90.03 1.93 2 -1 0 86.53 2.08 2 -1 0 85.33 2.04 -2 -1 0 87.20 1.96 -2 -1 0 85.79 1.99 -2 -1 0 84.52 1.96 -2 -1 0 90.21 1.98 2 1 0 88.37 1.86 -2 1 0 86.13 2.09 2 1 0 86.26 1.98 2 1 0 88.51 1.90 -2 1 0 86.91 2.03 2 1 0 88.21 1.98 -2 1 0 87.20 2.09 -3 -1 0 76.79 1.84 3 -1 0 74.42 1.95 -3 -1 0 75.30 1.84 3 -1 0 74.25 1.99 -3 -1 0 78.03 1.90 -3 -1 0 77.05 1.91 3 -1 0 74.33 2.00 3 1 0 78.39 1.82 3 1 0 79.32 1.93 -3 1 0 76.77 2.01 3 1 0 78.99 1.78 -3 1 0 80.91 2.04 -3 1 0 75.54 1.94 -4 -1 0 58.98 1.66 -4 -1 0 56.30 1.66 -4 -1 0 57.40 1.60 4 -1 0 57.56 1.75 -4 -1 0 58.07 1.54 4 -1 0 59.44 1.71 -4 1 0 60.11 1.78 -4 1 0 59.01 1.77 4 1 0 59.82 1.53 4 1 0 57.04 1.66 4 1 0 58.15 1.57 -5 -1 0 32.23 1.22 -5 -1 0 29.46 1.04 -5 -1 0 32.36 1.19 5 -1 0 31.80 1.23 5 1 0 29.73 1.04 5 1 0 31.40 1.20 -5 1 0 30.69 1.27 -5 1 0 30.18 1.26 -6 -1 0 0.05 0.20 -6 -1 0 -0.07 0.13 6 -1 0 0.03 0.20 6 1 0 0.33 0.23 -6 1 0 0.40 0.24 6 1 0 0.13 0.17 -6 1 0 -0.02 0.21 -7 -1 0 143.52 3.81 7 -1 0 147.10 3.83 -7 -1 0 143.98 3.89 -7 1 0 149.18 4.01 7 1 0 142.73 3.51 -7 1 0 137.83 3.94 -8 -1 0 19.58 1.21 -8 -1 0 20.95 1.21 8 -1 0 21.30 1.18 -8 1 0 20.78 1.28 8 1 0 20.13 0.96 -8 1 0 19.13 1.23 -9 -1 0 42.37 1.86 -9 -1 0 40.40 1.93 9 -1 0 38.76 1.74 -9 1 0 41.82 1.99 -9 1 0 42.37 1.98 -10 -1 0 2.13 0.60 -10 -1 0 1.42 0.52 10 -1 0 1.77 0.53 -10 1 0 1.85 0.58 -10 1 0 1.95 0.57 0 -2 0 428.00 8.57 0 -2 0 423.41 8.63 0 -2 0 425.18 8.56 0 2 0 443.65 8.55 0 2 0 442.64 8.82 1 -2 0 6.22 0.36 -1 -2 0 6.90 0.31 1 -2 0 5.86 0.36 1 -2 0 6.73 0.39 -1 -2 0 6.45 0.28 -1 -2 0 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0.27 -4 -3 0 0.30 0.14 -4 3 0 0.17 0.22 -4 3 0 0.56 0.23 4 3 0 0.34 0.22 -5 -3 0 67.65 1.93 -5 -3 0 66.62 2.04 5 -3 0 73.63 2.29 -5 -3 0 66.68 1.94 -5 3 0 67.85 2.24 5 3 0 67.84 2.07 -5 3 0 70.24 2.34 -6 -3 0 0.92 0.31 -6 -3 0 0.74 0.23 6 -3 0 0.86 0.29 -6 3 0 0.88 0.33 -6 3 0 0.97 0.35 -7 -3 0 37.87 1.46 7 -3 0 38.07 1.72 -7 -3 0 37.65 1.60 -7 3 0 34.64 1.69 -7 3 0 35.04 1.75 -8 -3 0 8.92 0.95 8 -3 0 8.71 0.96 -8 3 0 8.99 1.04 -8 3 0 9.16 1.05 9 -3 0 4.33 0.73 -9 -3 0 5.18 0.81 -9 3 0 4.70 0.81 -9 3 0 4.88 0.81 10 -3 0 3.99 0.77 -10 -3 0 3.02 0.67 -10 3 0 2.79 0.71 -10 3 0 3.36 0.75 0 -4 0 2.21 0.30 0 -4 0 1.84 0.30 0 4 0 2.29 0.40 1 -4 0 0.40 0.19 1 -4 0 0.21 0.18 -1 -4 0 0.04 0.12 -1 -4 0 0.39 0.18 -1 4 0 0.11 0.09 1 4 0 0.15 0.20 -1 4 0 0.44 0.22 -1 4 0 0.12 0.09 -2 -4 0 26.51 0.95 2 -4 0 30.34 1.19 -2 -4 0 29.29 1.04 -2 4 0 28.75 0.99 2 4 0 27.66 1.24 2 4 0 29.68 1.17 -2 4 0 29.74 1.32 -2 4 0 30.55 1.27 -3 -4 0 -0.08 0.16 3 -4 0 -0.07 0.20 -3 -4 0 -0.04 0.10 -3 -4 0 0.03 0.11 3 4 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3.19 4 -5 0 27.21 1.37 -4 -5 0 23.29 1.12 -4 -5 0 23.77 0.90 4 5 0 23.47 1.27 -4 5 0 20.73 1.27 -4 5 0 23.12 1.10 -4 5 0 25.09 1.42 4 5 0 23.70 1.18 5 -5 0 24.61 1.40 -5 -5 0 25.73 1.21 -5 5 0 25.87 1.26 -5 5 0 27.20 1.50 5 5 0 26.68 1.36 -6 -5 0 4.59 0.63 6 -5 0 4.73 0.74 6 5 0 4.25 0.64 -6 5 0 4.54 0.77 -6 5 0 3.93 0.62 7 -5 0 6.23 0.87 -7 -5 0 6.40 0.79 -7 5 0 6.62 0.84 -7 5 0 6.56 0.92 8 -5 0 0.70 0.44 -8 -5 0 -0.08 0.28 -8 5 0 -0.17 0.27 -8 5 0 -0.10 0.27 0 -6 0 37.74 1.54 0 6 0 36.01 1.76 -1 -6 0 1.63 0.36 1 -6 0 2.18 0.45 -1 6 0 1.78 0.48 1 6 0 2.09 0.48 2 -6 0 28.99 1.42 -2 -6 0 28.62 1.31 -2 6 0 29.42 1.65 2 6 0 27.69 1.40 2 6 0 32.89 1.65 3 -6 0 3.28 0.56 -3 -6 0 2.96 0.48 3 6 0 2.74 0.57 3 6 0 3.39 0.54 -3 6 0 2.51 0.60 -4 -6 0 33.41 1.47 4 -6 0 29.96 1.59 -4 6 0 31.06 1.75 4 6 0 28.75 1.57 4 6 0 32.26 1.50 -5 -6 0 15.97 1.03 5 -6 0 14.80 1.16 -5 6 0 13.25 1.19 -5 6 0 11.32 1.18 5 6 0 15.31 1.14 6 -6 0 50.87 2.34 -6 -6 0 49.88 2.03 -6 6 0 53.96 2.46 -6 6 0 56.08 2.49 6 6 0 55.54 2.26 -7 -6 0 4.79 0.72 7 -6 0 4.09 0.78 -7 6 0 3.43 0.73 -7 6 0 4.90 0.86 0 -7 0 -0.08 0.21 0 7 0 -0.26 0.25 1 -7 0 40.00 1.82 -1 -7 0 44.58 1.84 1 7 0 42.85 1.94 1 7 0 40.68 2.10 -1 7 0 42.20 2.15 -2 -7 0 16.35 1.08 2 -7 0 16.60 1.19 -2 7 0 19.33 1.46 2 7 0 17.57 1.33 2 7 0 17.59 1.18 -3 -7 0 31.53 1.52 3 -7 0 32.90 1.73 3 7 0 31.50 1.80 -3 7 0 32.52 1.92 3 7 0 32.58 1.65 4 -7 0 5.80 0.86 -4 -7 0 6.43 0.79 4 7 0 6.55 0.91 4 7 0 5.76 0.79 -4 7 0 4.17 0.84 5 -7 0 3.23 0.70 -5 -7 0 2.44 0.56 5 7 0 1.80 0.51 -5 7 0 2.59 0.70 0 -8 0 73.59 2.76 0 8 0 71.24 3.16 -1 -8 0 5.32 0.80 1 -8 0 6.17 0.87 1 8 0 6.88 1.05 1 8 0 4.43 0.78 -1 8 0 5.61 0.98 2 -8 0 26.44 1.64 -2 -8 0 29.20 1.58 2 8 0 26.41 1.61 -2 8 0 30.05 1.93 2 8 0 29.48 1.89 -10 0 1 -0.35 0.22 -10 0 1 -0.14 0.31 -9 0 1 3.98 0.68 -9 0 1 3.34 0.61 -8 0 1 -0.19 0.19 8 0 -1 0.13 0.19 -8 0 1 0.30 0.23 7 0 -1 25.22 1.11 -7 0 1 23.32 1.24 -7 0 1 22.15 1.18 6 0 -1 0.19 0.19 -6 0 1 -0.07 0.16 -6 0 1 0.03 0.21 -5 0 1 220.52 5.03 5 0 -1 218.74 5.05 -5 0 1 217.03 5.05 5 0 -1 224.94 4.89 -4 0 1 -0.18 0.10 -4 0 1 -0.15 0.10 -4 0 1 -0.06 0.14 4 0 -1 -0.12 0.12 4 0 -1 0.07 0.16 -4 0 1 -0.14 0.09 4 0 -1 -0.15 0.13 3 0 -1 223.91 4.67 -3 0 1 209.22 4.59 -3 0 1 221.16 4.65 3 0 -1 220.04 4.60 -3 0 1 213.81 4.64 3 0 -1 215.98 4.56 2 0 -1 -0.09 0.09 2 0 -1 -0.02 0.09 2 0 -1 -0.14 0.09 -2 0 1 -0.17 0.08 -2 0 1 0.08 0.10 -2 0 1 -0.07 0.09 -1 0 1 304.20 5.92 -1 0 1 287.68 5.75 1 0 -1 299.84 6.10 1 0 -1 276.43 5.70 -1 0 1 280.57 5.86 1 0 -1 294.75 5.75 0 0 1 0.05 0.04 0 0 -1 0.00 0.03 0 0 1 -0.04 0.03 0 0 1 -0.11 0.02 0 0 -1 0.03 0.03 0 0 -1 -0.06 0.02 -1 0 -1 103.91 2.25 -1 0 -1 105.24 2.23 -1 0 -1 104.49 2.26 1 0 1 108.10 2.23 1 0 1 107.65 2.26 1 0 1 104.00 2.25 2 0 1 -0.34 0.12 2 0 1 -0.35 0.11 2 0 1 -0.11 0.12 -2 0 -1 -0.25 0.12 -2 0 -1 -0.39 0.12 -2 0 -1 -0.42 0.10 3 0 1 36.40 1.17 -3 0 -1 36.56 1.12 3 0 1 36.53 1.15 -3 0 -1 38.26 1.18 -3 0 -1 38.70 1.18 3 0 1 38.90 1.14 -4 0 -1 -0.11 0.14 4 0 1 0.27 0.16 -4 0 -1 0.26 0.15 4 0 1 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-1 -13 47.99 2.06 4 1 13 45.53 2.12 -4 1 -13 46.69 2.15 5 -1 13 2.33 0.56 -5 -1 -13 0.99 0.44 -5 -1 -13 1.28 0.43 -5 1 -13 0.60 0.41 5 1 13 1.07 0.45 -6 -1 -13 21.40 1.48 6 -1 13 18.46 1.42 -6 -1 -13 17.17 1.44 6 1 13 19.36 1.44 -6 -2 13 12.09 0.90 -6 2 13 12.26 1.28 -5 -2 13 29.18 1.36 -5 2 13 29.68 1.70 -4 -2 13 13.36 0.88 -4 2 13 15.51 1.19 -3 -2 13 18.26 1.00 -3 2 13 17.89 1.25 -2 -2 13 5.89 0.64 -2 2 13 4.43 0.71 -1 -2 13 24.05 1.18 1 -2 -13 23.08 1.22 -1 2 13 21.75 1.36 0 -2 -13 6.45 0.75 0 -2 13 6.15 0.69 0 2 -13 5.49 0.65 0 2 13 6.27 0.84 1 -2 13 3.16 0.56 -1 -2 -13 2.96 0.56 1 2 13 3.94 0.68 -1 2 -13 2.92 0.53 -2 -2 -13 4.55 0.69 2 -2 13 4.85 0.68 2 2 13 5.08 0.77 -2 2 -13 4.36 0.65 -2 2 -13 4.49 0.65 3 -2 13 24.69 1.42 -3 -2 -13 25.53 1.51 -3 2 -13 28.42 1.45 3 2 13 26.61 1.56 -3 2 -13 28.76 1.54 4 -2 13 0.05 0.26 -4 -2 -13 0.50 0.35 -4 -2 -13 0.00 0.32 4 2 13 0.08 0.30 -4 2 -13 0.06 0.20 -4 2 -13 0.17 0.27 -5 -2 -13 2.68 0.65 5 -2 13 4.23 0.75 -5 -2 -13 3.68 0.74 5 2 13 2.92 0.66 -5 2 -13 4.63 0.81 -5 -3 13 3.90 0.51 -5 3 13 2.28 0.61 -4 -3 13 63.20 1.99 -4 3 13 63.03 2.64 -3 -3 13 0.15 0.18 -3 3 13 -0.02 0.30 -2 -3 13 34.63 1.35 2 -3 -13 34.84 1.67 2 3 -13 32.58 1.29 -2 3 13 34.63 1.83 -1 -3 13 18.24 0.98 1 -3 -13 19.25 1.25 -1 3 13 17.27 1.28 1 3 -13 18.82 0.98 0 -3 13 48.70 1.77 0 -3 -13 48.89 2.09 0 3 -13 45.19 1.73 0 3 13 47.86 2.17 1 -3 13 6.37 0.73 -1 -3 -13 4.61 0.73 1 3 13 5.97 0.87 -1 3 -13 4.76 0.63 -1 3 -13 5.13 0.79 2 -3 13 26.87 1.39 -2 -3 -13 28.44 1.63 2 3 13 26.78 1.58 -2 3 -13 26.22 1.52 -2 3 -13 26.95 1.41 -3 -3 -13 14.51 1.20 3 -3 13 14.11 1.06 3 3 13 12.44 1.12 -3 3 -13 15.18 1.13 -3 3 -13 13.16 1.08 -4 -3 -13 4.03 0.77 -4 -3 -13 5.37 0.88 4 -3 13 5.49 0.79 -4 3 -13 5.34 0.75 4 3 13 7.60 1.01 -4 3 -13 6.30 0.86 -4 4 13 2.04 0.55 -3 -4 13 0.11 0.16 3 -4 -13 -0.18 0.26 -3 4 13 0.80 0.42 2 -4 -13 -0.26 0.27 -2 -4 13 -0.04 0.18 -2 4 13 -0.15 0.23 1 -4 -13 13.73 1.16 -1 -4 13 14.74 0.83 1 4 -13 13.44 0.75 -1 4 13 14.22 1.19 0 -4 -13 0.29 0.39 0 -4 13 1.58 0.36 0 4 13 1.24 0.46 0 4 -13 0.99 0.48 0 4 -13 1.70 0.37 -1 -4 -13 7.97 1.04 1 -4 13 8.30 0.74 -1 4 -13 9.11 1.10 1 4 13 7.65 0.98 -1 4 -13 8.27 0.72 -2 -4 -13 1.78 0.59 2 -4 13 1.95 0.46 2 4 13 1.84 0.52 -2 4 -13 1.80 0.45 -2 4 -13 1.29 0.50 -3 -4 -13 52.58 2.46 3 -4 13 48.42 2.07 -3 4 -13 49.66 2.31 3 4 13 49.42 2.27 -3 4 -13 49.99 2.12 -1 -5 13 0.64 0.23 1 -5 -13 1.58 0.58 1 5 -13 0.01 0.38 -1 5 13 0.97 0.47 0 -5 13 13.41 0.86 0 -5 -13 13.74 1.41 0 5 13 13.56 1.19 0 5 -13 11.95 1.32 -6 0 14 35.18 1.79 -5 0 14 -0.34 0.19 -4 0 14 69.37 2.57 -3 0 14 0.02 0.21 -2 0 14 21.49 1.28 -1 0 14 0.13 0.20 0 0 14 2.16 0.51 1 0 14 0.00 0.24 2 0 14 25.23 1.46 -2 0 -14 23.40 1.48 -3 0 -14 -0.41 0.17 3 0 14 -0.26 0.23 4 0 14 9.18 1.09 -4 0 -14 7.34 0.98 -5 0 -14 -0.21 0.28 5 0 14 0.11 0.33 -6 -1 14 1.98 0.49 -6 1 14 2.38 0.61 -5 -1 14 14.96 1.05 -5 1 14 15.55 1.22 -4 -1 14 1.47 0.40 -4 1 14 1.05 0.42 -3 -1 14 7.32 0.80 -3 1 14 7.56 0.93 -2 -1 14 0.03 0.24 -2 1 14 -0.17 0.23 -1 -1 14 56.88 2.20 -1 1 14 67.46 2.51 0 -1 14 0.22 0.26 0 1 14 0.69 0.35 1 -1 14 17.00 1.15 1 1 14 14.97 1.18 -1 1 -14 16.07 1.14 2 -1 14 8.42 0.93 2 1 14 7.90 0.94 -2 1 -14 7.30 0.89 -3 -1 -14 15.31 1.28 3 -1 14 15.70 1.18 -3 1 -14 14.07 1.15 3 1 14 16.88 1.28 -4 -1 -14 7.13 1.00 4 -1 14 10.28 1.10 -4 1 -14 7.95 0.99 4 1 14 9.26 1.09 -5 -1 -14 10.89 1.30 5 -1 14 9.18 1.07 5 1 14 9.93 1.14 -5 1 -14 9.69 1.15 -5 -2 14 11.79 0.89 -5 2 14 10.50 1.19 -4 -2 14 30.41 1.43 -4 2 14 32.27 1.79 -3 -2 14 0.70 0.30 -3 2 14 0.22 0.30 -2 -2 14 32.24 1.46 -2 2 14 32.21 1.75 -1 -2 14 1.05 0.37 -1 2 14 2.38 0.56 0 -2 14 15.20 1.04 0 2 14 15.20 1.21 0 2 -14 16.23 1.06 1 -2 14 27.28 1.43 1 2 14 29.19 1.67 -1 2 -14 25.92 1.43 -2 -2 -14 22.32 1.38 2 -2 14 22.93 1.37 -2 2 -14 20.67 1.30 2 2 14 24.28 1.52 3 -2 14 14.12 1.17 -3 -2 -14 16.96 1.22 -3 -2 -14 15.38 1.31 -3 2 -14 13.16 1.03 3 2 14 15.43 1.24 -3 2 -14 12.92 1.09 -4 -2 -14 9.47 1.09 4 -2 14 10.79 1.17 -4 -2 -14 8.69 1.12 -4 2 -14 8.68 1.05 4 2 14 9.49 1.11 -4 -3 14 14.63 0.90 -4 3 14 16.04 1.31 -3 -3 14 5.31 0.62 -3 3 14 5.74 0.88 -2 -3 14 7.20 0.66 -2 3 14 5.88 0.88 2 3 -14 7.77 0.63 -1 -3 14 8.83 0.74 -1 3 14 7.51 0.99 1 3 -14 8.72 0.71 0 -3 14 2.21 0.43 0 -3 -14 3.65 0.66 0 3 14 2.67 0.64 0 3 -14 2.66 0.48 -1 -3 -14 18.17 1.29 1 -3 14 17.71 1.14 -1 3 -14 18.76 1.15 1 3 14 17.59 1.32 2 -3 14 18.32 1.20 -2 -3 -14 22.46 1.46 -2 3 -14 17.46 1.18 -2 3 -14 21.84 1.42 2 3 14 19.57 1.41 3 -3 14 19.41 1.29 -3 -3 -14 18.01 1.37 -3 3 -14 19.09 1.32 3 3 14 16.22 1.32 -3 3 -14 19.22 1.29 -2 -4 14 61.93 1.99 -2 4 14 58.93 2.63 1 -4 -14 -0.11 0.38 -1 -4 14 0.04 0.19 1 4 -14 0.02 0.19 -1 4 14 0.72 0.39 0 -4 14 60.67 2.15 0 -4 -14 61.17 2.61 0 4 -14 62.55 2.10 0 4 14 64.24 2.72 -1 -4 -14 17.73 1.41 1 -4 14 16.24 1.05 -1 4 -14 15.09 1.02 1 4 14 14.50 1.25 -1 4 -14 15.57 1.29 -4 0 15 -0.09 0.23 -3 0 15 3.43 0.63 -2 0 15 0.04 0.32 -1 0 15 17.34 1.22 0 0 15 0.08 0.26 1 0 15 116.35 3.74 -2 0 -15 0.27 0.32 2 0 15 -0.04 0.25 3 0 15 71.46 2.83 -3 0 -15 70.29 2.90 -4 -1 15 33.24 1.65 -4 1 15 32.10 1.78 -3 -1 15 7.25 0.87 -3 1 15 7.18 0.96 -2 -1 15 31.73 1.58 -2 1 15 28.35 1.65 -1 -1 15 7.64 0.88 -1 1 15 6.16 0.88 0 -1 15 1.63 0.47 0 1 15 1.31 0.44 1 -1 15 0.45 0.33 -1 1 -15 0.89 0.39 1 1 15 1.21 0.44 2 -1 15 0.73 0.40 2 1 15 0.97 0.45 -2 1 -15 1.64 0.47 -3 -1 -15 4.99 0.89 3 -1 15 5.24 0.81 3 1 15 4.11 0.76 -3 1 -15 5.13 0.84 -4 -2 15 6.24 0.78 -4 2 15 5.59 0.88 -3 -2 15 16.38 1.06 -3 2 15 16.26 1.28 -2 -2 15 12.46 0.94 -2 2 15 13.98 1.21 -1 -2 15 19.22 1.18 -1 2 15 18.32 1.36 1 2 -15 18.51 1.16 0 -2 15 1.42 0.42 0 2 -15 1.48 0.42 0 2 15 2.00 0.56 1 -2 15 29.98 1.59 1 2 15 31.52 1.80 -1 2 -15 32.49 1.65 2 -2 15 0.00 0.30 2 2 15 -0.14 0.32 -2 2 -15 0.05 0.31 3 -2 15 14.54 1.19 -3 -2 -15 15.66 1.39 3 2 15 16.48 1.34 -3 2 -15 15.30 1.24 -2 -3 15 27.87 1.35 -2 3 15 25.98 1.69 2 3 -15 28.99 1.31 -1 -3 15 0.26 0.22 -1 3 15 0.36 0.35 1 3 -15 0.05 0.22 0 -3 15 7.44 0.83 0 3 15 8.54 1.10 0 3 -15 7.88 0.83 1 -3 15 1.88 0.46 1 3 15 1.61 0.53 -1 3 -15 2.44 0.55 -3 0 16 -0.05 0.26 -2 0 16 60.42 2.49 -1 0 16 -0.04 0.24 0 0 16 16.83 1.28 1 0 16 0.20 0.36 -2 0 -16 1.93 0.61 2 0 16 1.53 0.51 -2 -1 16 0.39 0.32 -2 1 16 0.45 0.36 -1 -1 16 12.27 1.05 -1 1 16 14.09 1.21 0 -1 16 3.10 0.64 0 1 16 2.07 0.61 1 -1 16 37.00 1.93 -1 1 -16 35.65 1.89 1 1 16 37.22 2.00 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 85779 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_ag2pypo _database_code_depnum_ccdc_archive 'CCDC 1883489' _audit_update_record ; 2018-12-06 deposited with the CCDC. 2018-12-26 downloaded from the CCDC. ; _audit_creation_method SHELXL-2017/1 _shelx_SHELXL_version_number 2017/1 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C15 H12 Ag7 N4 O12 P3' _chemical_formula_sum 'C15 H12 Ag7 N4 O12 P3' _chemical_formula_weight 1288.29 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.8965(2) _cell_length_b 31.1708(12) _cell_length_c 13.7850(5) _cell_angle_alpha 90 _cell_angle_beta 101.0070(10) _cell_angle_gamma 90 _cell_volume 2487.05(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9066 _cell_measurement_theta_min 2.4714 _cell_measurement_theta_max 28.1597 _cell_measurement_temperature 150.(2) _exptl_crystal_description plate _exptl_crystal_colour 'translucent colourless' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.441 _exptl_crystal_F_000 2400 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.645 _exptl_crystal_size_mid 0.299 _exptl_crystal_size_min 0.104 _exptl_absorpt_coefficient_mu 5.661 _shelx_estimated_absorpt_T_min 0.121 _shelx_estimated_absorpt_T_max 0.591 _exptl_absorpt_correction_type 'Numerical Mu From Formula' _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_absorpt_correction_T_min 0.57 _exptl_absorpt_correction_T_max 0.87 _exptl_absorpt_special_details ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 113416 _diffrn_reflns_av_unetI/netI 0.0280 _diffrn_reflns_av_R_equivalents 0.0886 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.471 _diffrn_reflns_theta_max 28.313 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 6183 _reflns_number_gt 5228 _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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _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^)+(0.0128P)^2^+5.6712P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 6183 _refine_ls_number_parameters 375 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0388 _refine_ls_R_factor_gt 0.0258 _refine_ls_wR_factor_ref 0.0441 _refine_ls_wR_factor_gt 0.0414 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.077 _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 0.66225(5) -0.03100(2) 0.92588(2) 0.01700(6) Uani 1 1 d . . . . . Ag2 Ag 0.08309(5) -0.01288(2) 0.79541(2) 0.01572(6) Uani 1 1 d . . . . . Ag3 Ag -0.37338(5) 0.03913(2) 0.75103(2) 0.01448(6) Uani 1 1 d . . . . . Ag4 Ag 0.26572(4) 0.09183(2) 0.88606(2) 0.01391(6) Uani 1 1 d . . . . . Ag5 Ag 0.24894(5) -0.00466(2) 0.48781(2) 0.01251(6) Uani 1 1 d . . . . . Ag6 Ag -0.02518(5) 0.09400(2) 0.39438(2) 0.02013(7) Uani 1 1 d . . . . . Ag7 Ag 0.52874(5) 0.11241(2) 0.53891(2) 0.01722(6) Uani 1 1 d . . . . . C1 C 0.7583(6) 0.12400(11) 0.9793(2) 0.0107(7) Uani 1 1 d . . . . . C2 C 0.5095(6) 0.18107(12) 0.9352(3) 0.0175(8) Uani 1 1 d . . . . . H2 H 0.357697 0.191321 0.910624 0.021 Uiso 1 1 calc R U . . . C3 C 0.6835(7) 0.21076(12) 0.9630(3) 0.0204(8) Uani 1 1 d . . . . . H3 H 0.652887 0.240622 0.955651 0.024 Uiso 1 1 calc R U . . . C4 C 0.9035(7) 0.19607(12) 1.0019(3) 0.0205(8) Uani 1 1 d . . . . . H4 H 1.027644 0.215584 1.021261 0.025 Uiso 1 1 calc R U . . . C5 C 0.9384(6) 0.15242(12) 1.0118(3) 0.0162(8) Uani 1 1 d . . . . . H5 H 1.086512 0.141697 1.040971 0.019 Uiso 1 1 calc R U . . . C6 C 0.6324(6) -0.11209(11) 0.7256(2) 0.0122(7) Uani 1 1 d . . . . . C7 C 0.8573(8) -0.17231(13) 0.7168(3) 0.0275(10) Uani 1 1 d . . . . . H7 H 0.981589 -0.185766 0.693829 0.033 Uiso 1 1 calc R U . . . C8 C 0.7331(9) -0.19573(14) 0.7735(3) 0.0339(11) Uani 1 1 d . . . . . H8 H 0.770268 -0.224950 0.788347 0.041 Uiso 1 1 calc R U . . . C9 C 0.5550(8) -0.17642(14) 0.8082(3) 0.0311(11) Uani 1 1 d . U . . . H9 H 0.468108 -0.192017 0.847740 0.037 Uiso 1 1 calc R U . . . C10 C 0.5044(7) -0.13400(13) 0.7848(3) 0.0219(9) Uani 1 1 d . . . . . H10 H 0.383450 -0.119899 0.808925 0.026 Uiso 1 1 calc R U . . . C11 C 0.1316(6) 0.12942(11) 0.6643(2) 0.0106(7) Uani 1 1 d . . . . . C12 C -0.0067(7) 0.15194(12) 0.7183(3) 0.0180(8) Uani 1 1 d . . . . . H12 H -0.130940 0.137904 0.740078 0.022 Uiso 1 1 calc R U . . . C13 C 0.0376(8) 0.19461(13) 0.7399(3) 0.0264(10) Uani 1 1 d . . . . . H13 H -0.053988 0.210282 0.777324 0.032 Uiso 1 1 calc R U . . . C14 C 0.2174(8) 0.21414(13) 0.7061(3) 0.0281(10) Uani 1 1 d . U . . . H14 H 0.251841 0.243566 0.719533 0.034 Uiso 1 1 calc R U . . . C15 C 0.3463(8) 0.19015(13) 0.6524(3) 0.0252(9) Uani 1 1 d . . . . . H15 H 0.468654 0.203918 0.628599 0.030 Uiso 1 1 calc R U . . . N1 N 0.5434(5) 0.13847(10) 0.9410(2) 0.0129(6) Uani 1 1 d . . . . . N2 N 0.8087(5) -0.13109(10) 0.6930(2) 0.0180(7) Uani 1 1 d . . . . . N3 N 0.7276(7) 0.19942(12) 0.4518(3) 0.0317(9) Uani 1 1 d . . . . . N4 N 0.3080(5) 0.14818(10) 0.6319(2) 0.0168(7) Uani 1 1 d . . . . . O1 O 0.4481(4) -0.03734(9) 0.76541(18) 0.0197(6) Uani 1 1 d . . . . . O2 O -0.1711(4) 0.06460(8) 0.63349(17) 0.0139(5) Uani 1 1 d . . . . . O3 O 0.2305(4) 0.05047(8) 0.73323(17) 0.0109(5) Uani 1 1 d . . . . . O4 O 0.5892(4) 0.04263(8) 0.96656(18) 0.0138(5) Uani 1 1 d . . . . . O5 O 0.9812(4) 0.05793(8) 1.07727(17) 0.0142(5) Uani 1 1 d . . . . . O6 O -0.0709(4) 0.05956(8) 0.88954(18) 0.0131(5) Uani 1 1 d . . . . . O7 O 0.1718(4) 0.06129(8) 0.54782(17) 0.0141(5) Uani 1 1 d . . . . . O8 O 0.2330(4) 0.03461(8) 0.33441(17) 0.0139(5) Uani 1 1 d . . . . . O9 O 0.3749(4) -0.06376(8) 0.58785(17) 0.0121(5) Uani 1 1 d . . . . . O10 O 0.7562(7) 0.16097(10) 0.4528(3) 0.0501(10) Uani 1 1 d . . . . . O11 O 0.7641(6) 0.22458(10) 0.3893(2) 0.0410(8) Uani 1 1 d . . . . . O12A O 0.7366(10) 0.21816(17) 0.5370(4) 0.0439(19) Uani 0.633(8) 1 d . . P . . O12B O 0.5036(18) 0.1996(3) 0.4649(7) 0.049(3) Uiso 0.367(8) 1 d . . P . . P1 P 0.08713(15) 0.07208(3) 0.64254(6) 0.00851(17) Uani 1 1 d . . . . . P2 P 0.81830(15) 0.06645(3) 0.98005(6) 0.00940(17) Uani 1 1 d . . . . . P3 P 0.55212(15) -0.05777(3) 0.68432(6) 0.00959(17) 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 0.01533(14) 0.02122(15) 0.01509(14) -0.00197(11) 0.00451(11) 0.00155(11) Ag2 0.01131(13) 0.01803(14) 0.01818(14) 0.00679(11) 0.00370(11) -0.00076(11) Ag3 0.01037(13) 0.01818(14) 0.01555(13) -0.00151(11) 0.00411(10) -0.00307(11) Ag4 0.00857(12) 0.01743(14) 0.01467(13) -0.00146(11) -0.00044(10) -0.00334(10) Ag5 0.01342(13) 0.01034(13) 0.01340(13) 0.00034(10) 0.00159(10) -0.00079(10) Ag6 0.01516(14) 0.02831(17) 0.01880(15) 0.00629(12) 0.00796(12) 0.00602(12) Ag7 0.01461(14) 0.02024(15) 0.01851(14) -0.00016(12) 0.00746(11) 0.00149(11) C1 0.0094(16) 0.0126(17) 0.0103(16) -0.0004(13) 0.0026(13) -0.0020(13) C2 0.0130(18) 0.019(2) 0.0187(19) 0.0022(16) -0.0009(15) 0.0045(15) C3 0.024(2) 0.0105(18) 0.026(2) 0.0013(16) 0.0036(17) 0.0002(15) C4 0.0179(19) 0.016(2) 0.026(2) -0.0028(16) 0.0007(16) -0.0044(16) C5 0.0095(17) 0.0185(19) 0.0197(19) -0.0015(15) 0.0009(15) 0.0003(14) C6 0.0109(17) 0.0156(18) 0.0084(16) 0.0012(14) -0.0024(13) -0.0013(14) C7 0.036(3) 0.012(2) 0.029(2) -0.0010(17) -0.0054(19) 0.0068(18) C8 0.048(3) 0.016(2) 0.029(2) 0.0089(18) -0.013(2) -0.003(2) C9 0.039(2) 0.027(2) 0.023(2) 0.0121(17) -0.0046(18) -0.0191(19) C10 0.020(2) 0.030(2) 0.0149(19) 0.0057(17) 0.0013(16) -0.0063(17) C11 0.0131(17) 0.0100(17) 0.0075(16) 0.0014(13) -0.0012(13) -0.0003(13) C12 0.0176(19) 0.021(2) 0.0150(18) -0.0030(16) 0.0019(15) 0.0050(16) C13 0.036(2) 0.020(2) 0.022(2) -0.0078(17) 0.0029(18) 0.0119(18) C14 0.042(2) 0.0104(18) 0.030(2) -0.0033(16) 0.0013(19) -0.0019(17) C15 0.032(2) 0.013(2) 0.029(2) 0.0011(17) 0.0028(19) -0.0079(17) N1 0.0117(15) 0.0139(15) 0.0127(15) 0.0006(12) 0.0014(12) 0.0001(12) N2 0.0197(17) 0.0151(16) 0.0180(16) -0.0005(13) 0.0005(13) 0.0022(13) N3 0.045(2) 0.026(2) 0.030(2) 0.0105(17) 0.0209(18) 0.0109(17) N4 0.0184(16) 0.0144(16) 0.0173(16) 0.0006(13) 0.0029(13) -0.0027(13) O1 0.0181(14) 0.0304(16) 0.0102(12) -0.0027(11) 0.0015(10) 0.0114(12) O2 0.0103(12) 0.0172(13) 0.0132(12) 0.0039(10) -0.0003(10) -0.0037(10) O3 0.0095(12) 0.0130(12) 0.0102(12) 0.0028(10) 0.0013(9) 0.0009(10) O4 0.0096(12) 0.0113(13) 0.0209(13) 0.0007(10) 0.0042(10) -0.0023(10) O5 0.0126(13) 0.0195(14) 0.0100(12) 0.0033(10) 0.0008(10) -0.0007(10) O6 0.0096(12) 0.0169(13) 0.0136(12) -0.0029(10) 0.0042(10) -0.0034(10) O7 0.0212(14) 0.0122(12) 0.0100(12) -0.0003(10) 0.0057(10) 0.0017(10) O8 0.0141(13) 0.0126(13) 0.0131(12) 0.0020(10) -0.0020(10) -0.0029(10) O9 0.0104(12) 0.0140(13) 0.0115(12) 0.0016(10) 0.0008(10) 0.0008(10) O10 0.088(3) 0.0176(17) 0.059(2) 0.0027(16) 0.049(2) 0.0056(18) O11 0.055(2) 0.0328(18) 0.0356(19) 0.0090(15) 0.0099(17) -0.0168(17) O12A 0.072(4) 0.037(3) 0.028(3) -0.006(2) 0.021(3) 0.018(3) P1 0.0097(4) 0.0088(4) 0.0070(4) -0.0003(3) 0.0015(3) -0.0012(3) P2 0.0079(4) 0.0104(4) 0.0102(4) 0.0012(3) 0.0024(3) -0.0015(3) P3 0.0091(4) 0.0109(4) 0.0084(4) -0.0002(3) 0.0008(3) 0.0011(3) _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 O5 2.272(2) 3_757 ? Ag1 O4 2.317(2) 3_657 ? Ag1 O1 2.337(3) . ? Ag1 O4 2.421(2) . ? Ag1 Ag4 3.1743(4) 3_657 ? Ag1 Ag3 3.2309(4) 1_655 ? Ag1 Ag2 3.3787(4) 1_655 ? Ag2 O5 2.334(2) 3_657 ? Ag2 O3 2.382(2) . ? Ag2 O1 2.393(2) . ? Ag2 O8 2.421(2) 3_556 ? Ag2 Ag3 3.1015(4) . ? Ag3 O2 2.327(2) . ? Ag3 O3 2.328(2) 1_455 ? Ag3 O6 2.436(2) . ? Ag4 N1 2.212(3) . ? Ag4 O6 2.234(2) . ? Ag4 O3 2.445(2) . ? Ag4 O4 2.532(2) . ? Ag5 O7 2.294(2) . ? Ag5 O9 2.336(2) . ? Ag5 O8 2.430(2) . ? Ag5 O2 2.491(2) 3_556 ? Ag5 Ag5 2.9298(5) 3_656 ? Ag5 Ag5 3.0320(5) 3_556 ? Ag6 N2 2.237(3) 3_656 ? Ag6 O9 2.323(2) 3_556 ? Ag6 O7 2.434(2) . ? Ag7 N4 2.284(3) . ? Ag7 O9 2.461(2) 3_656 ? Ag7 O10 2.471(3) . ? Ag7 O2 2.485(2) 1_655 ? C1 N1 1.354(4) . ? C1 C5 1.390(5) . ? C1 P2 1.828(4) . ? C2 N1 1.343(5) . ? C2 C3 1.381(5) . ? C2 H2 0.9500 . ? C3 C4 1.383(5) . ? C3 H3 0.9500 . ? C4 C5 1.379(5) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 N2 1.346(5) . ? C6 C10 1.392(5) . ? C6 P3 1.820(4) . ? C7 N2 1.344(5) . ? C7 C8 1.377(6) . ? C7 H7 0.9500 . ? C8 C9 1.374(7) . ? C8 H8 0.9500 . ? C9 C10 1.380(6) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 N4 1.342(4) . ? C11 C12 1.394(5) . ? C11 P1 1.823(4) . ? C12 C13 1.377(6) . ? C12 H12 0.9500 . ? C13 C14 1.379(6) . ? C13 H13 0.9500 . ? C14 C15 1.378(6) . ? C14 H14 0.9500 . ? C15 N4 1.349(5) . ? C15 H15 0.9500 . ? N3 O10 1.210(5) . ? N3 O11 1.214(4) . ? N3 O12A 1.303(6) . ? N3 O12B 1.367(10) . ? O1 P3 1.514(3) . ? O2 P1 1.522(2) . ? O3 P1 1.526(2) . ? O4 P2 1.522(2) . ? O5 P2 1.516(3) . ? O6 P2 1.530(2) 1_455 ? O7 P1 1.522(2) . ? O8 P3 1.522(3) 3_656 ? O9 P3 1.538(2) . ? O12A O12B 1.640(12) . ? 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 O5 Ag1 O4 131.45(9) 3_757 3_657 ? O5 Ag1 O1 106.59(9) 3_757 . ? O4 Ag1 O1 107.25(9) 3_657 . ? O5 Ag1 O4 124.13(9) 3_757 . ? O4 Ag1 O4 80.56(9) 3_657 . ? O1 Ag1 O4 102.22(9) . . ? O5 Ag1 Ag4 79.33(6) 3_757 3_657 ? O4 Ag1 Ag4 52.12(6) 3_657 3_657 ? O1 Ag1 Ag4 133.35(7) . 3_657 ? O4 Ag1 Ag4 112.28(6) . 3_657 ? O5 Ag1 Ag3 99.46(6) 3_757 1_655 ? O4 Ag1 Ag3 128.68(6) 3_657 1_655 ? O1 Ag1 Ag3 53.46(7) . 1_655 ? O4 Ag1 Ag3 62.76(6) . 1_655 ? Ag4 Ag1 Ag3 173.179(12) 3_657 1_655 ? O5 Ag1 Ag2 43.55(6) 3_757 1_655 ? O4 Ag1 Ag2 172.57(6) 3_657 1_655 ? O1 Ag1 Ag2 80.17(6) . 1_655 ? O4 Ag1 Ag2 98.41(6) . 1_655 ? Ag4 Ag1 Ag2 122.496(11) 3_657 1_655 ? Ag3 Ag1 Ag2 55.913(8) 1_655 1_655 ? O5 Ag2 O3 153.12(8) 3_657 . ? O5 Ag2 O1 102.65(9) 3_657 . ? O3 Ag2 O1 78.46(9) . . ? O5 Ag2 O8 100.06(8) 3_657 3_556 ? O3 Ag2 O8 104.38(8) . 3_556 ? O1 Ag2 O8 111.97(9) . 3_556 ? O5 Ag2 Ag3 101.73(6) 3_657 . ? O3 Ag2 Ag3 81.85(6) . . ? O1 Ag2 Ag3 155.22(6) . . ? O8 Ag2 Ag3 58.92(6) 3_556 . ? O5 Ag2 Ag1 42.10(6) 3_657 1_455 ? O3 Ag2 Ag1 133.29(6) . 1_455 ? O1 Ag2 Ag1 144.60(7) . 1_455 ? O8 Ag2 Ag1 78.85(6) 3_556 1_455 ? Ag3 Ag2 Ag1 59.631(9) . 1_455 ? O2 Ag3 O3 120.80(8) . 1_455 ? O2 Ag3 O6 93.48(8) . . ? O3 Ag3 O6 127.78(8) 1_455 . ? O2 Ag3 Ag2 76.98(6) . . ? O3 Ag3 Ag2 156.27(6) 1_455 . ? O6 Ag3 Ag2 60.26(6) . . ? O2 Ag3 Ag1 141.37(6) . 1_455 ? O3 Ag3 Ag1 95.87(6) 1_455 1_455 ? O6 Ag3 Ag1 70.03(6) . 1_455 ? Ag2 Ag3 Ag1 64.454(9) . 1_455 ? N1 Ag4 O6 153.01(10) . . ? N1 Ag4 O3 125.25(9) . . ? O6 Ag4 O3 81.46(8) . . ? N1 Ag4 O4 78.57(9) . . ? O6 Ag4 O4 108.41(8) . . ? O3 Ag4 O4 89.50(8) . . ? N1 Ag4 Ag1 97.94(8) . 3_657 ? O6 Ag4 Ag1 72.20(6) . 3_657 ? O3 Ag4 Ag1 111.40(6) . 3_657 ? O4 Ag4 Ag1 46.23(5) . 3_657 ? O7 Ag5 O9 123.81(8) . . ? O7 Ag5 O8 83.40(8) . . ? O9 Ag5 O8 150.03(8) . . ? O7 Ag5 O2 152.95(8) . 3_556 ? O9 Ag5 O2 78.57(8) . 3_556 ? O8 Ag5 O2 79.76(8) . 3_556 ? O7 Ag5 Ag5 97.78(6) . 3_656 ? O9 Ag5 Ag5 79.05(6) . 3_656 ? O8 Ag5 Ag5 85.42(6) . 3_656 ? O2 Ag5 Ag5 101.78(6) 3_556 3_656 ? O7 Ag5 Ag5 67.13(6) . 3_556 ? O9 Ag5 Ag5 102.45(6) . 3_556 ? O8 Ag5 Ag5 99.84(6) . 3_556 ? O2 Ag5 Ag5 95.05(6) 3_556 3_556 ? Ag5 Ag5 Ag5 163.03(2) 3_656 3_556 ? N2 Ag6 O9 151.17(10) 3_656 3_556 ? N2 Ag6 O7 117.23(10) 3_656 . ? O9 Ag6 O7 91.40(8) 3_556 . ? N4 Ag7 O9 158.89(10) . 3_656 ? N4 Ag7 O10 112.97(11) . . ? O9 Ag7 O10 79.41(9) 3_656 . ? N4 Ag7 O2 115.06(10) . 1_655 ? O9 Ag7 O2 76.41(8) 3_656 1_655 ? O10 Ag7 O2 102.82(11) . 1_655 ? N1 C1 C5 120.9(3) . . ? N1 C1 P2 119.7(3) . . ? C5 C1 P2 119.2(3) . . ? N1 C2 C3 123.5(3) . . ? N1 C2 H2 118.2 . . ? C3 C2 H2 118.2 . . ? C2 C3 C4 118.5(4) . . ? C2 C3 H3 120.7 . . ? C4 C3 H3 120.7 . . ? C5 C4 C3 118.4(4) . . ? C5 C4 H4 120.8 . . ? C3 C4 H4 120.8 . . ? C4 C5 C1 120.5(3) . . ? C4 C5 H5 119.8 . . ? C1 C5 H5 119.8 . . ? N2 C6 C10 121.3(3) . . ? N2 C6 P3 118.4(3) . . ? C10 C6 P3 120.2(3) . . ? N2 C7 C8 122.3(4) . . ? N2 C7 H7 118.9 . . ? C8 C7 H7 118.9 . . ? C9 C8 C7 119.3(4) . . ? C9 C8 H8 120.3 . . ? C7 C8 H8 120.3 . . ? C8 C9 C10 119.0(4) . . ? C8 C9 H9 120.5 . . ? C10 C9 H9 120.5 . . ? C9 C10 C6 119.3(4) . . ? C9 C10 H10 120.3 . . ? C6 C10 H10 120.3 . . ? N4 C11 C12 121.9(3) . . ? N4 C11 P1 118.0(3) . . ? C12 C11 P1 120.1(3) . . ? C13 C12 C11 119.7(4) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C12 C13 C14 118.6(4) . . ? C12 C13 H13 120.7 . . ? C14 C13 H13 120.7 . . ? C15 C14 C13 118.7(4) . . ? C15 C14 H14 120.6 . . ? C13 C14 H14 120.6 . . ? N4 C15 C14 123.5(4) . . ? N4 C15 H15 118.3 . . ? C14 C15 H15 118.3 . . ? C2 N1 C1 118.0(3) . . ? C2 N1 Ag4 122.5(2) . . ? C1 N1 Ag4 119.4(2) . . ? C7 N2 C6 118.8(3) . . ? C7 N2 Ag6 120.6(3) . 3_656 ? C6 N2 Ag6 120.6(2) . 3_656 ? O10 N3 O11 127.2(4) . . ? O10 N3 O12A 116.9(4) . . ? O11 N3 O12A 111.6(4) . . ? O10 N3 O12B 97.9(5) . . ? O11 N3 O12B 113.4(5) . . ? O12A N3 O12B 75.8(5) . . ? C11 N4 C15 117.6(3) . . ? C11 N4 Ag7 122.3(2) . . ? C15 N4 Ag7 120.0(3) . . ? P3 O1 Ag1 120.83(14) . . ? P3 O1 Ag2 140.01(15) . . ? Ag1 O1 Ag2 98.67(9) . . ? P1 O2 Ag3 129.27(14) . . ? P1 O2 Ag7 123.55(13) . 1_455 ? Ag3 O2 Ag7 99.29(9) . 1_455 ? P1 O2 Ag5 102.90(12) . 3_556 ? Ag3 O2 Ag5 99.10(9) . 3_556 ? Ag7 O2 Ag5 94.37(8) 1_455 3_556 ? P1 O3 Ag3 122.76(13) . 1_655 ? P1 O3 Ag2 118.53(13) . . ? Ag3 O3 Ag2 105.30(9) 1_655 . ? P1 O3 Ag4 114.58(13) . . ? Ag3 O3 Ag4 94.06(8) 1_655 . ? Ag2 O3 Ag4 95.96(8) . . ? P2 O4 Ag1 131.29(14) . 3_657 ? P2 O4 Ag1 107.32(12) . . ? Ag1 O4 Ag1 99.43(9) 3_657 . ? P2 O4 Ag4 109.57(12) . . ? Ag1 O4 Ag4 81.65(7) 3_657 . ? Ag1 O4 Ag4 128.70(10) . . ? P2 O5 Ag1 118.72(13) . 3_757 ? P2 O5 Ag2 127.12(14) . 3_657 ? Ag1 O5 Ag2 94.36(9) 3_757 3_657 ? P2 O6 Ag4 118.29(13) 1_455 . ? P2 O6 Ag3 108.25(12) 1_455 . ? Ag4 O6 Ag3 128.43(10) . . ? P1 O7 Ag5 128.87(14) . . ? P1 O7 Ag6 118.21(13) . . ? Ag5 O7 Ag6 99.01(9) . . ? P3 O8 Ag2 123.75(13) 3_656 3_556 ? P3 O8 Ag5 119.43(13) 3_656 . ? Ag2 O8 Ag5 113.49(9) 3_556 . ? P3 O9 Ag6 115.37(13) . 3_556 ? P3 O9 Ag5 120.12(13) . . ? Ag6 O9 Ag5 101.17(9) 3_556 . ? P3 O9 Ag7 118.56(13) . 3_656 ? Ag6 O9 Ag7 98.90(9) 3_556 3_656 ? Ag5 O9 Ag7 99.05(8) . 3_656 ? N3 O10 Ag7 121.7(3) . . ? N3 O12A O12B 53.9(4) . . ? N3 O12B O12A 50.4(4) . . ? O2 P1 O7 112.51(14) . . ? O2 P1 O3 112.89(13) . . ? O7 P1 O3 112.60(14) . . ? O2 P1 C11 105.90(15) . . ? O7 P1 C11 107.29(15) . . ? O3 P1 C11 104.96(15) . . ? O5 P2 O4 114.88(14) . . ? O5 P2 O6 113.52(14) . 1_655 ? O4 P2 O6 109.83(14) . 1_655 ? O5 P2 C1 105.44(15) . . ? O4 P2 C1 108.16(15) . . ? O6 P2 C1 104.22(15) 1_655 . ? O1 P3 O8 113.16(15) . 3_656 ? O1 P3 O9 112.66(14) . . ? O8 P3 O9 111.16(13) 3_656 . ? O1 P3 C6 106.14(16) . . ? O8 P3 C6 108.61(15) 3_656 . ? O9 P3 C6 104.52(15) . . ? 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 N1 C2 C3 C4 -2.1(6) . . . . ? C2 C3 C4 C5 -0.5(6) . . . . ? C3 C4 C5 C1 2.8(6) . . . . ? N1 C1 C5 C4 -2.6(5) . . . . ? P2 C1 C5 C4 172.8(3) . . . . ? N2 C7 C8 C9 -0.9(7) . . . . ? C7 C8 C9 C10 0.4(6) . . . . ? C8 C9 C10 C6 0.9(6) . . . . ? N2 C6 C10 C9 -1.9(6) . . . . ? P3 C6 C10 C9 174.3(3) . . . . ? N4 C11 C12 C13 -0.3(6) . . . . ? P1 C11 C12 C13 175.8(3) . . . . ? C11 C12 C13 C14 0.8(6) . . . . ? C12 C13 C14 C15 -0.3(6) . . . . ? C13 C14 C15 N4 -0.8(7) . . . . ? C3 C2 N1 C1 2.3(5) . . . . ? C3 C2 N1 Ag4 -175.6(3) . . . . ? C5 C1 N1 C2 0.1(5) . . . . ? P2 C1 N1 C2 -175.3(3) . . . . ? C5 C1 N1 Ag4 178.0(3) . . . . ? P2 C1 N1 Ag4 2.7(4) . . . . ? C8 C7 N2 C6 0.0(6) . . . . ? C8 C7 N2 Ag6 177.6(3) . . . 3_656 ? C10 C6 N2 C7 1.4(5) . . . . ? P3 C6 N2 C7 -174.8(3) . . . . ? C10 C6 N2 Ag6 -176.3(3) . . . 3_656 ? P3 C6 N2 Ag6 7.5(4) . . . 3_656 ? C12 C11 N4 C15 -0.8(5) . . . . ? P1 C11 N4 C15 -176.9(3) . . . . ? C12 C11 N4 Ag7 -177.9(3) . . . . ? P1 C11 N4 Ag7 6.0(4) . . . . ? C14 C15 N4 C11 1.3(6) . . . . ? C14 C15 N4 Ag7 178.5(3) . . . . ? O11 N3 O10 Ag7 -153.1(4) . . . . ? O12A N3 O10 Ag7 52.4(6) . . . . ? O12B N3 O10 Ag7 -25.6(6) . . . . ? O10 N3 O12A O12B -91.8(6) . . . . ? O11 N3 O12A O12B 109.9(6) . . . . ? O10 N3 O12B O12A 115.9(4) . . . . ? O11 N3 O12B O12A -107.7(5) . . . . ? Ag3 O2 P1 O7 143.56(16) . . . . ? Ag7 O2 P1 O7 -74.04(19) 1_455 . . . ? Ag5 O2 P1 O7 30.18(16) 3_556 . . . ? Ag3 O2 P1 O3 14.8(2) . . . . ? Ag7 O2 P1 O3 157.17(14) 1_455 . . . ? Ag5 O2 P1 O3 -98.61(13) 3_556 . . . ? Ag3 O2 P1 C11 -99.53(19) . . . . ? Ag7 O2 P1 C11 42.87(19) 1_455 . . . ? Ag5 O2 P1 C11 147.09(12) 3_556 . . . ? Ag5 O7 P1 O2 -78.5(2) . . . . ? Ag6 O7 P1 O2 52.80(18) . . . . ? Ag5 O7 P1 O3 50.4(2) . . . . ? Ag6 O7 P1 O3 -178.26(13) . . . . ? Ag5 O7 P1 C11 165.38(17) . . . . ? Ag6 O7 P1 C11 -63.28(18) . . . . ? Ag3 O3 P1 O2 163.49(14) 1_655 . . . ? Ag2 O3 P1 O2 28.51(19) . . . . ? Ag4 O3 P1 O2 -83.74(16) . . . . ? Ag3 O3 P1 O7 34.7(2) 1_655 . . . ? Ag2 O3 P1 O7 -100.24(16) . . . . ? Ag4 O3 P1 O7 147.51(13) . . . . ? Ag3 O3 P1 C11 -81.64(18) 1_655 . . . ? Ag2 O3 P1 C11 143.38(15) . . . . ? Ag4 O3 P1 C11 31.13(17) . . . . ? N4 C11 P1 O2 -150.3(3) . . . . ? C12 C11 P1 O2 33.4(3) . . . . ? N4 C11 P1 O7 -29.9(3) . . . . ? C12 C11 P1 O7 153.8(3) . . . . ? N4 C11 P1 O3 90.0(3) . . . . ? C12 C11 P1 O3 -86.2(3) . . . . ? Ag1 O5 P2 O4 121.74(15) 3_757 . . . ? Ag2 O5 P2 O4 0.2(2) 3_657 . . . ? Ag1 O5 P2 O6 -5.8(2) 3_757 . . 1_655 ? Ag2 O5 P2 O6 -127.37(16) 3_657 . . 1_655 ? Ag1 O5 P2 C1 -119.28(16) 3_757 . . . ? Ag2 O5 P2 C1 119.17(18) 3_657 . . . ? Ag1 O4 P2 O5 43.3(2) 3_657 . . . ? Ag1 O4 P2 O5 -76.83(16) . . . . ? Ag4 O4 P2 O5 139.48(13) . . . . ? Ag1 O4 P2 O6 172.74(16) 3_657 . . 1_655 ? Ag1 O4 P2 O6 52.58(16) . . . 1_655 ? Ag4 O4 P2 O6 -91.11(15) . . . 1_655 ? Ag1 O4 P2 C1 -74.1(2) 3_657 . . . ? Ag1 O4 P2 C1 165.73(13) . . . . ? Ag4 O4 P2 C1 22.03(17) . . . . ? N1 C1 P2 O5 -142.0(3) . . . . ? C5 C1 P2 O5 42.6(3) . . . . ? N1 C1 P2 O4 -18.6(3) . . . . ? C5 C1 P2 O4 165.9(3) . . . . ? N1 C1 P2 O6 98.2(3) . . . 1_655 ? C5 C1 P2 O6 -77.2(3) . . . 1_655 ? Ag1 O1 P3 O8 -59.7(2) . . . 3_656 ? Ag2 O1 P3 O8 130.3(2) . . . 3_656 ? Ag1 O1 P3 O9 173.11(14) . . . . ? Ag2 O1 P3 O9 3.1(3) . . . . ? Ag1 O1 P3 C6 59.3(2) . . . . ? Ag2 O1 P3 C6 -110.7(3) . . . . ? Ag6 O9 P3 O1 -47.32(19) 3_556 . . . ? Ag5 O9 P3 O1 74.21(18) . . . . ? Ag7 O9 P3 O1 -164.27(14) 3_656 . . . ? Ag6 O9 P3 O8 -175.53(13) 3_556 . . 3_656 ? Ag5 O9 P3 O8 -54.00(18) . . . 3_656 ? Ag7 O9 P3 O8 67.52(17) 3_656 . . 3_656 ? Ag6 O9 P3 C6 67.48(17) 3_556 . . . ? Ag5 O9 P3 C6 -170.99(15) . . . . ? Ag7 O9 P3 C6 -49.47(18) 3_656 . . . ? N2 C6 P3 O1 -152.1(3) . . . . ? C10 C6 P3 O1 31.6(3) . . . . ? N2 C6 P3 O8 -30.2(3) . . . 3_656 ? C10 C6 P3 O8 153.5(3) . . . 3_656 ? N2 C6 P3 O9 88.6(3) . . . . ? C10 C6 P3 O9 -87.7(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 C3 H3 O11 0.95 2.54 3.202(5) 126.6 4_566 yes C7 H7 O11 0.95 2.38 3.321(6) 168.8 3_756 yes C14 H14 O11 0.95 2.53 3.137(5) 121.8 4_566 yes C15 H15 O12A 0.95 2.25 3.160(7) 160.9 . yes C15 H15 O12B 0.95 2.31 2.924(11) 121.8 . yes _refine_diff_density_max 0.958 _refine_diff_density_min -0.887 _refine_diff_density_rms 0.163 _shelx_res_file ; TITL mo_ag2pypo_zv_0m_a.res in P2(1)/n ag2pypo.res created by SHELXL-2017/1 at 20:59:30 on 09-Oct-2017 CELL 0.71073 5.8965 31.1708 13.7850 90.000 101.007 90.000 ZERR 4.000 0.0002 0.0012 0.0005 0.000 0.001 0.000 LATT 1 SYMM 0.50000 - X , 0.50000 + Y , 0.50000 - Z SFAC C H AG N O P UNIT 60 48 28 16 48 12 TEMP -123 SIZE 0.1040 0.2990 0.6450 L.S. 5 FMAP 2 PLAN -8 TEMP -123 HTAB EQIV $7 x-1/2, -y+1/2, z+1/2 HTAB C3 O11_$7 EQIV $8 -x+2, -y, -z+1 HTAB C7 O11_$8 HTAB C14 O11_$7 HTAB C15 O12A HTAB C15 O12B OMIT 0 6 0 OMIT 0 8 0 ACTA BOND $H ISOR 0.005 C9 C14 CONF WGHT 0.012800 5.671200 FVAR 0.14955 0.63345 AG1 3 0.662248 -0.030998 0.925879 11.00000 0.01533 0.02122 = 0.01509 -0.00197 0.00451 0.00155 AG2 3 0.083092 -0.012882 0.795411 11.00000 0.01131 0.01803 = 0.01818 0.00679 0.00370 -0.00076 AG3 3 -0.373383 0.039133 0.751028 11.00000 0.01037 0.01818 = 0.01555 -0.00151 0.00411 -0.00307 AG4 3 0.265719 0.091830 0.886057 11.00000 0.00857 0.01743 = 0.01467 -0.00146 -0.00044 -0.00334 AG5 3 0.248937 -0.004660 0.487806 11.00000 0.01342 0.01034 = 0.01340 0.00034 0.00159 -0.00079 AG6 3 -0.025176 0.093999 0.394383 11.00000 0.01516 0.02831 = 0.01880 0.00629 0.00796 0.00602 AG7 3 0.528737 0.112412 0.538914 11.00000 0.01461 0.02024 = 0.01851 -0.00016 0.00746 0.00149 C1 1 0.758254 0.124001 0.979313 11.00000 0.00937 0.01263 = 0.01027 -0.00041 0.00259 -0.00199 C2 1 0.509513 0.181065 0.935195 11.00000 0.01304 0.01924 = 0.01867 0.00217 -0.00091 0.00451 AFIX 43 H2 2 0.357697 0.191321 0.910624 11.00000 -1.20000 AFIX 0 C3 1 0.683542 0.210758 0.963020 11.00000 0.02372 0.01053 = 0.02636 0.00128 0.00365 0.00022 AFIX 43 H3 2 0.652887 0.240622 0.955651 11.00000 -1.20000 AFIX 0 C4 1 0.903533 0.196065 1.001867 11.00000 0.01785 0.01635 = 0.02602 -0.00279 0.00067 -0.00438 AFIX 43 H4 2 1.027644 0.215584 1.021261 11.00000 -1.20000 AFIX 0 C5 1 0.938369 0.152418 1.011766 11.00000 0.00952 0.01849 = 0.01973 -0.00149 0.00087 0.00034 AFIX 43 H5 2 1.086512 0.141697 1.040971 11.00000 -1.20000 AFIX 0 C6 1 0.632357 -0.112091 0.725626 11.00000 0.01092 0.01558 = 0.00840 0.00123 -0.00239 -0.00125 C7 1 0.857280 -0.172311 0.716834 11.00000 0.03587 0.01243 = 0.02944 -0.00099 -0.00540 0.00677 AFIX 43 H7 2 0.981589 -0.185766 0.693829 11.00000 -1.20000 AFIX 0 C8 1 0.733119 -0.195730 0.773468 11.00000 0.04817 0.01633 = 0.02885 0.00885 -0.01338 -0.00293 AFIX 43 H8 2 0.770268 -0.224950 0.788347 11.00000 -1.20000 AFIX 0 C9 1 0.555047 -0.176419 0.808226 11.00000 0.03911 0.02739 = 0.02265 0.01214 -0.00460 -0.01908 AFIX 43 H9 2 0.468108 -0.192017 0.847740 11.00000 -1.20000 AFIX 0 C10 1 0.504408 -0.134001 0.784845 11.00000 0.01990 0.03010 = 0.01492 0.00566 0.00129 -0.00628 AFIX 43 H10 2 0.383450 -0.119899 0.808925 11.00000 -1.20000 AFIX 0 C11 1 0.131639 0.129417 0.664301 11.00000 0.01306 0.01002 = 0.00752 0.00136 -0.00123 -0.00032 C12 1 -0.006681 0.151938 0.718285 11.00000 0.01763 0.02091 = 0.01503 -0.00301 0.00189 0.00504 AFIX 43 H12 2 -0.130940 0.137904 0.740078 11.00000 -1.20000 AFIX 0 C13 1 0.037557 0.194615 0.739891 11.00000 0.03615 0.01998 = 0.02203 -0.00782 0.00287 0.01187 AFIX 43 H13 2 -0.053988 0.210282 0.777324 11.00000 -1.20000 AFIX 0 C14 1 0.217436 0.214140 0.706082 11.00000 0.04225 0.01035 = 0.02953 -0.00327 0.00133 -0.00189 AFIX 43 H14 2 0.251841 0.243566 0.719533 11.00000 -1.20000 AFIX 0 C15 1 0.346329 0.190155 0.652414 11.00000 0.03207 0.01325 = 0.02902 0.00112 0.00282 -0.00792 AFIX 43 H15 2 0.468654 0.203918 0.628599 11.00000 -1.20000 AFIX 0 N1 4 0.543355 0.138470 0.941003 11.00000 0.01173 0.01394 = 0.01272 0.00058 0.00138 0.00011 N2 4 0.808653 -0.131086 0.692995 11.00000 0.01969 0.01508 = 0.01796 -0.00047 0.00051 0.00224 N3 4 0.727641 0.199421 0.451835 11.00000 0.04490 0.02576 = 0.03003 0.01050 0.02091 0.01090 N4 4 0.308029 0.148179 0.631906 11.00000 0.01839 0.01436 = 0.01730 0.00057 0.00291 -0.00270 O1 5 0.448102 -0.037340 0.765412 11.00000 0.01805 0.03041 = 0.01022 -0.00273 0.00148 0.01136 O2 5 -0.171069 0.064601 0.633487 11.00000 0.01027 0.01718 = 0.01324 0.00391 -0.00034 -0.00373 O3 5 0.230511 0.050472 0.733231 11.00000 0.00945 0.01299 = 0.01016 0.00275 0.00131 0.00088 O4 5 0.589154 0.042627 0.966561 11.00000 0.00962 0.01131 = 0.02091 0.00074 0.00422 -0.00234 O5 5 0.981246 0.057925 1.077273 11.00000 0.01262 0.01952 = 0.01001 0.00334 0.00082 -0.00067 O6 5 -0.070889 0.059559 0.889542 11.00000 0.00962 0.01693 = 0.01361 -0.00288 0.00420 -0.00339 O7 5 0.171825 0.061293 0.547820 11.00000 0.02120 0.01218 = 0.00999 -0.00034 0.00565 0.00166 O8 5 0.233041 0.034612 0.334407 11.00000 0.01407 0.01258 = 0.01312 0.00204 -0.00199 -0.00287 O9 5 0.374919 -0.063759 0.587851 11.00000 0.01041 0.01402 = 0.01151 0.00157 0.00081 0.00077 O10 5 0.756178 0.160967 0.452789 11.00000 0.08768 0.01764 = 0.05879 0.00274 0.04904 0.00562 O11 5 0.764062 0.224577 0.389293 11.00000 0.05500 0.03281 = 0.03556 0.00896 0.00989 -0.01681 O12A 5 0.736584 0.218156 0.536974 21.00000 0.07190 0.03653 = 0.02807 -0.00622 0.02148 0.01775 O12B 5 0.503632 0.199575 0.464856 -21.00000 0.04858 P1 6 0.087128 0.072076 0.642545 11.00000 0.00965 0.00885 = 0.00698 -0.00031 0.00149 -0.00120 P2 6 0.818299 0.066446 0.980054 11.00000 0.00785 0.01042 = 0.01019 0.00118 0.00241 -0.00155 P3 6 0.552121 -0.057771 0.684321 11.00000 0.00911 0.01093 = 0.00837 -0.00020 0.00075 0.00110 HKLF 4 REM mo_ag2pypo_zv_0m_a.res in P2(1)/n REM R1 = 0.0258 for 5228 Fo > 4sig(Fo) and 0.0388 for all 6183 data REM 375 parameters refined using 12 restraints END WGHT 0.0128 5.6718 REM Instructions for potential hydrogen bonds HTAB C3 O11_$7 HTAB C7 O11_$8 HTAB C14 O11_$7 HTAB C15 O12A HTAB C15 O12B REM Highest difference peak 0.958, deepest hole -0.887, 1-sigma level 0.163 Q1 1 0.0626 0.1137 0.4033 11.00000 0.05 0.96 Q2 1 0.5025 0.0926 0.5374 11.00000 0.05 0.86 Q3 1 -0.1008 0.1671 0.4591 11.00000 0.05 0.78 Q4 1 0.3015 0.0874 0.5774 11.00000 0.05 0.66 Q5 1 -0.5566 0.0287 0.6027 11.00000 0.05 0.66 Q6 1 -0.3811 0.1101 0.8195 11.00000 0.05 0.65 Q7 1 0.3353 0.1720 0.7782 11.00000 0.05 0.65 Q8 1 0.1118 0.1063 0.6475 11.00000 0.05 0.64 ; _shelx_res_checksum 76211 _shelx_hkl_file ; 1 0 0 -0.30 1.30 1 0 0 2.60 1.90 1 0 0 -0.70 1.30 1 0 0 -0.80 1.90 -1 0 0 0.10 1.20 -1 0 0 -1.60 1.70 -1 0 0 -0.10 1.30 1 0 0 -0.10 1.20 -1 0 0 0.40 1.10 2 0 0 23.40 4.40 2 0 0 34.40 6.00 2 0 0 37.80 5.70 2 0 0 24.30 6.30 2 0 0 20.90 4.50 -2 0 0 29.90 4.90 -2 0 0 28.50 5.20 -2 0 0 30.20 4.00 -2 0 0 22.00 5.30 -2 0 0 28.50 3.70 -3 0 0 -1.00 2.60 -3 0 0 -6.80 4.70 3 0 0 -11.30 6.40 3 0 0 -8.30 5.20 3 0 0 -3.30 4.70 -3 0 0 1.90 5.80 3 0 0 -0.80 4.80 3 0 0 -0.50 5.90 -3 0 0 8.40 7.10 -4 0 0 696.73 37.60 4 0 0 709.23 34.50 -4 0 0 672.23 34.00 4 0 0 697.43 32.60 4 0 0 735.83 38.20 4 0 0 742.23 40.60 -4 0 0 695.23 33.60 4 0 0 759.12 36.20 5 0 0 -6.80 15.10 5 0 0 -3.90 9.10 5 0 0 9.00 12.00 -5 0 0 18.20 11.70 5 0 0 5.00 13.40 5 0 0 -0.20 11.20 5 0 0 -12.70 9.60 -5 0 0 -11.20 13.30 6 0 0 161.58 23.60 6 0 0 133.79 20.10 -6 0 0 152.98 28.80 -6 0 0 141.79 22.20 6 0 0 158.18 31.70 6 0 0 141.19 23.30 -6 0 0 147.19 20.70 6 0 0 127.39 27.10 6 0 0 109.29 23.30 7 0 0 44.30 26.00 7 0 0 62.19 30.10 -7 0 0 -14.40 23.40 7 0 0 20.20 24.70 7 0 0 -72.99 30.60 7 0 0 8.00 30.30 7 0 0 1.90 18.20 -7 0 0 -14.80 30.10 -7 0 0 15.60 18.90 1 -1 0 42.50 4.50 -1 -1 0 41.10 3.70 -1 -1 0 31.10 4.40 1 -1 0 36.80 4.50 -1 -1 0 38.20 3.00 -1 -1 0 39.30 2.70 1 -1 0 40.20 3.90 1 -1 0 35.80 3.60 -1 -1 0 40.00 4.30 1 -1 0 44.00 4.60 -1 1 0 38.60 3.80 1 1 0 46.30 4.60 -1 1 0 37.10 4.50 1 1 0 38.90 3.20 1 1 0 45.60 3.90 -1 1 0 40.50 3.50 1 1 0 42.10 3.40 -1 1 0 45.70 3.70 -2 -1 0 1.60 4.10 -2 -1 0 2.10 2.10 2 -1 0 2.50 4.20 -2 -1 0 2.50 2.90 2 -1 0 -3.20 3.30 2 -1 0 0.70 4.00 2 -1 0 2.40 3.10 2 -1 0 -4.60 2.50 -2 -1 0 -3.10 3.00 -2 -1 0 -0.80 1.60 2 1 0 2.90 3.70 -2 1 0 0.00 3.80 -2 1 0 1.10 2.30 2 1 0 0.80 2.80 -2 1 0 -2.10 2.70 2 1 0 0.10 2.50 2 1 0 3.10 4.40 -2 1 0 -3.90 2.40 -2 1 0 2.90 3.90 2 1 0 0.50 2.90 3 -1 0 630.34 30.10 -3 -1 0 629.14 28.60 3 -1 0 612.74 27.60 3 -1 0 616.14 31.00 -3 -1 0 675.63 31.40 3 -1 0 633.14 32.60 -3 -1 0 639.64 28.00 3 -1 0 655.43 28.60 -3 -1 0 630.54 21.60 3 1 0 668.13 27.90 3 1 0 646.74 29.50 -3 1 0 621.94 28.90 -3 1 0 612.94 28.20 -3 1 0 673.93 31.70 3 1 0 661.53 28.20 -3 1 0 548.65 25.10 3 1 0 645.64 28.00 -3 1 0 626.94 23.50 3 1 0 622.44 31.10 4 -1 0 43.40 12.90 -4 -1 0 37.20 11.50 4 -1 0 12.00 11.00 -4 -1 0 39.80 9.40 -4 -1 0 26.70 9.00 4 -1 0 35.30 8.80 4 -1 0 31.90 9.30 4 -1 0 24.70 9.50 4 -1 0 33.30 11.00 4 1 0 32.20 9.80 4 1 0 37.80 12.90 4 1 0 24.00 12.70 -4 1 0 34.40 10.40 -4 1 0 44.10 5.10 -4 1 0 36.90 4.50 -4 1 0 41.90 11.60 4 1 0 28.40 8.50 4 1 0 26.20 9.70 4 1 0 40.60 11.80 -4 1 0 44.50 9.90 5 -1 0 55.89 17.40 5 -1 0 19.50 13.10 5 -1 0 18.30 11.30 -5 -1 0 57.59 16.80 5 -1 0 49.00 14.00 -5 -1 0 53.79 14.00 5 -1 0 49.30 12.20 5 -1 0 26.90 18.30 5 1 0 50.39 13.50 5 1 0 74.19 19.00 5 1 0 42.30 14.20 -5 1 0 45.90 15.10 5 1 0 38.30 13.40 -5 1 0 61.99 14.40 5 1 0 41.20 11.50 -5 1 0 27.60 15.80 5 1 0 41.00 17.40 -6 -1 0 36.30 21.60 -6 -1 0 51.59 14.60 6 -1 0 50.89 21.30 -6 -1 0 17.50 16.00 6 -1 0 20.70 20.00 6 -1 0 30.10 16.10 6 -1 0 8.20 13.90 6 -1 0 20.90 24.20 6 -1 0 35.90 19.50 -6 1 0 46.20 17.80 -6 1 0 28.40 20.80 6 1 0 39.10 20.00 6 1 0 55.09 18.10 -6 1 0 24.80 14.60 6 1 0 19.90 23.30 6 1 0 3.70 20.60 6 1 0 32.70 14.90 6 1 0 23.10 16.80 -7 -1 0 248.58 27.00 -7 -1 0 265.87 40.80 7 -1 0 264.27 36.00 7 -1 0 223.98 36.20 7 -1 0 226.18 27.00 7 -1 0 263.87 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7 0 26.60 9.40 4 7 0 25.70 8.60 -4 7 0 35.30 8.80 -4 7 0 22.70 10.30 -4 7 0 34.70 8.50 5 -7 0 176.58 30.80 -5 -7 0 247.58 23.50 5 -7 0 272.37 28.90 -5 -7 0 253.47 20.20 5 -7 0 239.98 29.40 5 -7 0 277.37 24.30 -5 7 0 216.68 27.30 -5 7 0 375.86 43.00 -5 7 0 231.78 27.80 5 7 0 188.58 23.60 5 7 0 226.58 22.70 -5 7 0 254.07 16.50 5 7 0 239.58 24.30 5 7 0 283.87 33.00 -5 7 0 277.57 16.50 5 7 0 244.78 23.40 6 -7 0 76.99 18.60 6 -7 0 31.40 17.20 -6 -7 0 62.89 14.40 6 -7 0 70.29 24.50 6 -7 0 75.19 23.60 6 -7 0 58.29 21.30 -6 -7 0 16.60 15.90 6 -7 0 36.10 23.60 6 7 0 56.49 22.30 6 7 0 75.79 29.10 6 7 0 67.79 20.70 -6 7 0 86.19 25.10 -6 7 0 66.79 20.70 6 7 0 87.59 17.80 6 7 0 74.39 17.90 6 7 0 15.30 23.90 -6 7 0 67.69 20.10 7 -7 0 135.39 28.90 7 -7 0 111.39 37.30 -7 -7 0 99.29 19.40 7 -7 0 181.98 38.60 7 -7 0 111.99 27.60 7 -7 0 115.79 36.00 7 -7 0 120.09 33.00 7 7 0 110.79 26.10 7 7 0 131.29 43.00 7 7 0 119.99 35.90 -7 7 0 130.59 36.40 7 7 0 114.89 25.00 -7 7 0 103.69 29.00 7 7 0 140.89 33.90 7 7 0 135.59 24.00 0 -8 0 3.90 2.90 0 -8 0 5.60 2.30 0 -8 0 13.90 4.80 0 -8 0 9.60 2.60 0 -8 0 6.80 3.80 0 8 0 6.30 2.50 0 8 0 7.90 2.50 0 8 0 7.40 3.60 0 8 0 8.90 3.60 0 8 0 12.60 4.50 1 -8 0 258.37 12.40 -1 -8 0 252.77 13.80 -1 -8 0 245.88 14.40 1 -8 0 263.37 14.60 1 -8 0 250.07 16.30 -1 -8 0 253.77 12.00 1 -8 0 211.88 14.60 1 -8 0 265.37 13.10 -1 8 0 260.47 12.90 1 8 0 261.77 13.70 1 8 0 256.67 13.00 -1 8 0 265.87 15.90 1 8 0 259.07 11.80 1 8 0 260.27 13.70 1 8 0 262.07 8.80 -1 8 0 245.78 13.60 -1 8 0 255.97 12.40 -1 8 0 249.08 16.60 -1 8 0 259.57 14.70 2 -8 0 -1.40 3.50 -2 -8 0 1.60 3.60 -2 -8 0 3.20 3.50 2 -8 0 -3.10 5.60 2 -8 0 -1.30 4.10 2 -8 0 7.60 6.10 2 -8 0 -3.40 3.20 2 -8 0 1.10 4.60 -2 -8 0 -2.00 3.80 -2 -8 0 0.50 2.80 -2 8 0 1.20 3.80 2 8 0 -2.80 2.90 -2 8 0 -5.70 3.90 -2 8 0 -13.30 5.70 -2 8 0 8.00 5.70 2 8 0 -1.50 5.00 2 8 0 -0.10 4.00 -2 8 0 -0.80 4.80 -2 8 0 -7.80 4.30 2 8 0 1.10 2.00 2 8 0 -1.70 3.00 2 8 0 2.70 3.80 3 -8 0 2.40 6.00 -3 -8 0 0.20 4.60 3 -8 0 -0.10 7.70 3 -8 0 -6.00 5.20 3 -8 0 -9.30 7.10 -3 -8 0 0.20 5.90 3 -8 0 -0.10 5.80 3 -8 0 10.70 8.40 3 8 0 3.80 4.70 -3 8 0 2.40 6.60 3 8 0 -4.40 5.70 3 8 0 7.70 5.20 3 8 0 17.80 8.30 -3 8 0 3.20 7.10 -3 8 0 2.20 7.70 -3 8 0 -1.00 6.20 3 8 0 1.90 6.00 4 -8 0 602.54 31.40 4 -8 0 553.64 30.00 4 -8 0 555.74 34.60 4 -8 0 606.04 35.20 -4 -8 0 551.84 27.30 4 -8 0 574.94 35.90 4 -8 0 602.64 32.50 -4 -8 0 623.14 31.30 4 8 0 584.94 30.30 -4 8 0 588.24 32.70 -4 8 0 594.24 29.10 -4 8 0 628.04 36.10 4 8 0 600.34 29.40 4 8 0 591.14 35.60 -4 8 0 492.05 27.30 4 8 0 587.04 30.40 4 8 0 621.44 30.20 5 -8 0 92.29 19.60 5 -8 0 54.69 20.40 5 -8 0 66.19 20.00 -5 -8 0 66.99 12.50 5 -8 0 70.09 17.30 -5 -8 0 75.99 15.10 5 -8 0 67.79 14.40 5 -8 0 45.00 33.00 5 8 0 77.39 15.80 -5 8 0 105.69 22.10 5 8 0 111.19 23.10 -5 8 0 69.29 17.70 5 8 0 64.09 13.80 -5 8 0 63.29 22.20 5 8 0 103.99 16.70 5 8 0 83.19 14.80 -5 8 0 89.39 11.40 -5 8 0 71.29 10.40 6 -8 0 141.99 25.80 -6 -8 0 134.59 17.60 6 -8 0 168.18 24.70 6 -8 0 167.48 23.40 6 -8 0 125.49 27.20 6 -8 0 105.89 32.60 6 -8 0 117.39 28.50 -6 -8 0 109.09 20.00 6 8 0 139.39 21.20 6 8 0 143.69 31.80 6 8 0 132.19 24.10 -6 8 0 128.39 24.50 -6 8 0 74.09 22.60 -6 8 0 141.59 29.10 6 8 0 144.99 21.50 6 8 0 145.59 24.80 7 -8 0 1282.17 81.69 7 -8 0 1151.18 63.69 7 -8 0 1224.48 79.29 7 -8 0 1231.58 81.09 7 -8 0 1096.39 64.69 -7 -8 0 1119.39 51.99 7 -8 0 1208.68 74.49 7 8 0 1179.78 58.59 -7 8 0 1114.59 68.29 7 8 0 1224.68 63.39 7 8 0 1146.19 84.99 7 8 0 1180.58 82.19 -7 8 0 1316.27 79.89 7 8 0 1141.99 70.39 7 8 0 1145.19 58.99 0 -9 0 -0.60 3.30 0 -9 0 3.00 4.10 0 -9 0 0.20 3.20 0 -9 0 -0.50 2.20 0 -9 0 3.60 2.10 0 9 0 -0.60 3.80 0 9 0 -2.20 2.90 0 9 0 2.80 2.10 0 9 0 8.60 3.90 0 9 0 3.70 2.30 1 -9 0 114.29 8.40 1 -9 0 110.99 11.60 -1 -9 0 119.19 9.90 -1 -9 0 112.19 4.50 1 -9 0 120.29 8.00 1 -9 0 108.89 10.00 1 -9 0 88.79 10.60 -1 -9 0 117.49 7.90 -1 -9 0 102.49 9.60 -1 -9 0 105.19 9.80 1 9 0 117.19 8.90 1 9 0 120.99 9.70 -1 9 0 118.49 10.50 1 9 0 116.49 7.60 -1 9 0 115.69 9.50 -1 9 0 113.39 11.80 1 9 0 119.09 9.40 -1 9 0 110.59 8.00 -1 9 0 119.19 8.60 1 9 0 121.09 4.90 -1 9 0 120.59 11.50 2 -9 0 11.70 6.60 2 -9 0 5.80 3.70 2 -9 0 3.60 3.80 2 -9 0 10.40 5.40 2 -9 0 4.00 6.30 -2 -9 0 7.30 4.40 -2 -9 0 7.70 4.90 -2 -9 0 3.70 3.70 2 -9 0 10.10 5.00 -2 -9 0 14.20 4.40 2 9 0 11.30 4.90 -2 9 0 9.70 4.90 -2 9 0 9.00 6.30 2 9 0 3.30 4.80 -2 9 0 10.00 7.30 2 9 0 7.40 3.90 2 9 0 6.80 3.50 -2 9 0 6.60 4.70 2 9 0 5.70 2.40 -2 9 0 2.70 5.20 -2 9 0 4.80 5.60 2 9 0 6.30 5.80 3 -9 0 33.30 8.70 3 -9 0 43.00 10.40 3 -9 0 36.90 8.00 3 -9 0 57.49 12.50 3 -9 0 34.70 8.20 -3 -9 0 38.10 8.70 -3 -9 0 28.00 6.60 3 -9 0 45.10 12.00 -3 9 0 38.30 10.00 -3 9 0 38.50 9.40 -3 9 0 34.70 10.40 3 9 0 36.60 7.80 -3 9 0 17.70 8.10 3 9 0 42.00 10.30 -3 9 0 41.00 10.10 3 9 0 44.50 7.90 -3 9 0 34.40 8.20 3 9 0 49.99 8.10 3 9 0 41.50 8.40 4 -9 0 4.00 11.90 4 -9 0 5.10 8.20 -4 -9 0 11.20 7.00 -4 -9 0 -1.60 9.10 4 -9 0 1.40 10.60 4 -9 0 2.40 11.10 4 -9 0 -1.10 8.10 4 -9 0 16.80 9.90 4 9 0 19.60 8.40 -4 9 0 -3.50 7.80 4 9 0 18.00 11.50 -4 9 0 0.50 10.50 4 9 0 6.60 7.40 -4 9 0 0.10 9.40 4 9 0 16.30 8.00 -4 9 0 11.40 8.70 4 9 0 5.60 8.60 -4 9 0 -1.80 10.20 5 -9 0 407.26 35.70 -5 -9 0 394.06 25.00 5 -9 0 391.66 31.90 5 -9 0 394.46 35.90 5 -9 0 391.66 28.70 -5 -9 0 415.16 29.00 5 -9 0 353.26 37.20 5 -9 0 401.06 29.50 5 9 0 431.76 29.90 5 9 0 392.06 33.20 5 9 0 436.26 29.90 -5 9 0 399.66 32.70 5 9 0 353.16 42.10 5 9 0 433.26 28.10 -5 9 0 442.36 23.30 -5 9 0 314.67 36.30 -5 9 0 411.56 24.20 -5 9 0 375.06 41.20 6 -9 0 25.80 20.70 6 -9 0 51.29 19.30 6 -9 0 38.00 25.50 6 -9 0 93.19 29.60 -6 -9 0 48.00 14.30 6 -9 0 44.10 25.50 6 -9 0 23.60 19.90 -6 -9 0 64.39 17.20 -6 9 0 73.49 25.40 -6 9 0 58.09 21.60 6 9 0 100.09 29.50 -6 9 0 54.19 21.60 6 9 0 55.79 16.70 6 9 0 42.50 16.70 6 9 0 47.70 20.20 6 9 0 65.89 20.70 6 9 0 67.79 15.30 -7 -9 0 -12.60 20.90 7 -9 0 -3.10 30.70 7 -9 0 0.90 33.90 7 -9 0 -7.90 23.20 -7 -9 0 -5.30 16.00 7 -9 0 -2.40 31.70 7 -9 0 -11.90 23.50 7 -9 0 2.60 35.50 7 9 0 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2.00 2 10 0 7.40 3.90 -2 10 0 2.00 5.00 -2 10 0 -2.40 4.20 2 10 0 4.90 4.20 -2 10 0 6.80 5.90 -2 10 0 9.50 6.30 -2 10 0 4.80 7.20 2 10 0 1.70 4.30 -2 10 0 5.00 5.80 3 -10 0 229.88 19.70 3 -10 0 263.27 19.00 -3 -10 0 251.47 10.50 -3 -10 0 246.78 15.80 -3 -10 0 247.28 17.90 3 -10 0 244.38 17.40 3 -10 0 250.87 17.00 3 -10 0 259.67 22.20 3 -10 0 245.28 21.70 -3 -10 0 200.88 10.10 3 10 0 246.18 17.20 -3 10 0 231.78 18.70 3 10 0 206.38 19.10 3 10 0 251.07 16.10 3 10 0 235.08 16.40 -3 10 0 257.57 21.10 -3 10 0 214.78 20.10 -3 10 0 239.18 17.80 3 10 0 263.67 16.10 -3 10 0 245.38 19.10 -3 10 0 230.18 19.30 3 10 0 241.08 12.40 -4 -10 0 2685.93 92.89 -4 -10 0 2580.54 88.59 4 -10 0 2536.25 97.39 4 -10 0 2702.83 94.19 4 -10 0 2678.23 94.19 4 -10 0 2703.53 98.99 4 -10 0 2621.14 91.49 4 -10 0 2610.04 99.89 -4 10 0 2531.85 95.69 4 10 0 2631.94 90.79 -4 10 0 2592.94 98.09 -4 10 0 2434.66 89.79 4 10 0 2550.24 89.99 4 10 0 2591.54 98.79 4 10 0 2603.74 91.99 4 10 0 2544.05 90.59 -4 10 0 2572.34 97.29 -4 10 0 2648.54 92.59 5 -10 0 706.13 40.00 -5 -10 0 756.12 36.10 5 -10 0 797.22 42.90 5 -10 0 743.23 47.10 -5 -10 0 707.33 38.40 5 -10 0 768.82 46.80 5 -10 0 731.93 48.40 5 -10 0 702.03 38.60 5 10 0 773.72 39.50 -5 10 0 715.23 34.60 5 10 0 757.82 39.90 -5 10 0 737.33 33.60 -5 10 0 681.73 42.60 5 10 0 726.23 33.50 5 10 0 709.93 38.00 6 -10 0 358.86 41.20 6 -10 0 322.67 34.90 -6 -10 0 321.37 27.40 6 -10 0 379.96 44.20 6 -10 0 326.57 38.20 -6 -10 0 325.57 31.40 6 -10 0 356.76 39.80 6 -10 0 330.47 46.70 6 10 0 326.37 27.80 -6 10 0 391.76 44.30 -6 10 0 326.77 40.10 6 10 0 471.75 49.70 6 10 0 333.87 36.30 6 10 0 372.76 38.40 6 10 0 310.97 31.40 -6 10 0 349.57 15.80 -6 10 0 355.16 39.10 6 10 0 378.06 32.10 7 -10 0 304.07 49.60 7 -10 0 243.08 42.30 7 -10 0 388.56 44.70 -7 -10 0 355.16 31.60 7 -10 0 344.17 42.10 7 -10 0 343.37 37.60 7 -10 0 214.78 44.00 7 10 0 339.47 51.79 7 10 0 319.97 38.00 -7 10 0 239.48 46.50 7 10 0 289.37 31.60 7 10 0 235.08 47.80 7 10 0 325.27 40.70 7 10 0 353.36 35.20 -7 10 0 225.48 37.00 7 10 0 334.17 51.59 0 -11 0 5.20 2.40 0 -11 0 -0.40 5.00 0 -11 0 0.30 3.70 0 -11 0 7.50 4.80 0 -11 0 3.60 3.10 0 11 0 -1.50 3.80 0 11 0 2.40 4.80 0 11 0 4.20 2.70 0 11 0 2.20 4.40 0 11 0 0.70 2.40 1 -11 0 2566.44 90.29 1 -11 0 2288.87 87.09 1 -11 0 2491.85 82.49 1 -11 0 2569.34 82.59 -1 -11 0 2524.45 77.29 1 -11 0 2513.85 86.59 -1 -11 0 2545.55 86.69 -1 -11 0 2651.03 86.19 -1 -11 0 2577.24 82.59 -1 -11 0 2611.74 85.29 -1 11 0 2529.85 89.69 1 11 0 2522.75 81.69 -1 11 0 2567.14 82.69 -1 11 0 2582.14 85.09 1 11 0 2546.55 85.49 1 11 0 2557.54 86.09 -1 11 0 2573.14 83.69 -1 11 0 2619.94 87.89 -1 11 0 2572.94 86.89 2 -11 0 76.19 12.40 2 -11 0 89.09 8.80 -2 -11 0 55.79 8.40 2 -11 0 80.99 11.00 2 -11 0 68.69 8.60 2 -11 0 80.39 10.40 2 -11 0 83.49 12.80 -2 -11 0 70.09 9.00 -2 -11 0 63.29 8.10 -2 11 0 47.30 10.00 -2 11 0 63.09 9.30 -2 11 0 86.29 11.50 2 11 0 77.99 10.00 -2 11 0 94.19 13.20 2 11 0 74.59 9.40 2 11 0 71.99 4.70 -2 11 0 79.99 9.90 2 11 0 74.79 8.00 -2 11 0 61.79 10.30 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377.56 39.80 4 -22 0 408.16 49.30 4 -22 0 321.27 27.20 4 -22 0 280.47 38.10 4 -22 0 320.67 37.30 -4 -22 0 412.96 34.80 -4 22 0 309.27 42.60 -4 22 0 379.36 34.70 4 22 0 353.16 26.20 4 22 0 323.87 32.80 -4 22 0 370.36 41.90 4 22 0 308.97 36.30 -4 22 0 391.16 39.70 4 22 0 356.66 32.40 4 22 0 285.87 30.70 -4 22 0 380.66 42.80 5 -22 0 22.80 20.70 5 -22 0 2.30 31.20 5 -22 0 77.29 20.10 -5 -22 0 111.29 28.80 -5 -22 0 28.60 21.00 5 -22 0 76.39 33.60 5 -22 0 56.89 26.10 -5 22 0 -7.80 24.80 -5 22 0 -33.10 35.70 5 22 0 78.69 20.60 5 22 0 60.59 22.50 5 22 0 54.79 22.50 5 22 0 71.89 18.20 -5 22 0 58.29 26.70 -5 22 0 75.19 25.30 5 22 0 129.29 31.80 -5 22 0 63.59 21.20 6 -22 0 282.07 33.00 6 -22 0 253.77 54.29 -6 -22 0 240.68 36.70 6 -22 0 290.67 54.89 6 -22 0 319.87 43.30 6 -22 0 202.48 36.20 6 22 0 206.98 28.50 -6 22 0 231.58 32.50 6 22 0 230.98 36.90 6 22 0 282.47 36.90 6 22 0 249.38 32.80 -6 22 0 244.58 45.40 6 22 0 209.78 46.30 -6 22 0 228.68 42.40 0 -23 0 0.60 6.90 0 -23 0 -15.60 13.80 0 -23 0 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152.08 20.20 -3 -26 0 134.59 19.10 -3 -26 0 136.49 26.90 3 -26 0 125.09 17.80 3 -26 0 108.89 33.00 3 -26 0 126.69 17.70 3 -26 0 158.18 30.80 -3 -26 0 152.58 25.20 3 26 0 136.59 18.20 3 26 0 140.39 17.60 3 26 0 96.39 22.70 -3 26 0 99.59 27.20 -3 26 0 175.38 26.30 3 26 0 104.29 23.30 -3 26 0 147.79 24.40 -3 26 0 119.49 37.80 -3 26 0 124.59 26.70 3 26 0 133.69 22.90 -4 -26 0 107.19 26.70 4 -26 0 81.59 32.80 4 -26 0 111.79 20.50 4 -26 0 116.99 20.90 4 -26 0 103.89 38.20 -4 -26 0 91.19 24.50 4 -26 0 148.99 35.60 4 26 0 81.89 16.40 4 26 0 61.39 29.00 -4 26 0 108.69 23.40 -4 26 0 135.79 26.80 4 26 0 52.09 42.00 4 26 0 72.89 16.00 -4 26 0 131.59 30.30 -4 26 0 66.99 23.80 -4 26 0 88.19 31.50 -4 26 0 107.19 32.30 4 26 0 134.29 25.80 5 -26 0 22.20 34.50 -5 -26 0 -13.90 25.90 5 -26 0 16.40 19.20 -5 -26 0 20.50 27.00 5 -26 0 -74.49 41.50 5 -26 0 43.20 41.30 5 -26 0 -40.00 20.30 5 26 0 -14.80 22.70 -5 26 0 32.00 38.70 5 26 0 6.90 18.00 -5 26 0 42.00 37.10 5 26 0 -39.70 32.80 -5 26 0 24.10 25.70 -5 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15.80 1 -31 0 79.19 27.30 -1 -31 0 69.29 22.40 1 -31 0 62.49 13.60 1 -31 0 42.60 15.80 1 -31 0 81.89 29.40 1 -31 0 84.29 16.90 1 -31 0 109.39 27.10 -1 -31 0 72.39 23.80 1 31 0 76.89 22.70 1 31 0 83.19 16.40 1 31 0 80.49 25.30 -1 31 0 83.59 24.70 -1 31 0 47.90 17.20 -1 31 0 80.79 20.90 1 31 0 62.39 22.00 1 31 0 49.99 20.40 -1 31 0 59.29 24.60 -1 31 0 70.69 20.70 2 -31 0 277.67 39.20 2 -31 0 224.78 51.19 2 -31 0 284.47 28.20 2 -31 0 250.27 29.70 -2 -31 0 267.87 39.50 2 -31 0 266.17 38.80 -2 -31 0 232.08 33.80 -2 -31 0 271.57 33.00 -2 -31 0 285.67 34.60 -2 31 0 279.47 39.70 -2 31 0 261.47 33.70 2 31 0 279.37 27.50 -2 31 0 297.77 39.00 -2 31 0 349.67 37.00 -2 31 0 307.97 37.90 2 31 0 273.47 35.20 2 31 0 263.47 27.30 2 31 0 274.87 32.80 -2 31 0 288.07 34.20 2 31 0 231.28 30.90 -3 -31 0 255.57 36.60 -3 -31 0 287.27 31.40 3 -31 0 266.07 38.10 3 -31 0 317.27 46.40 3 -31 0 317.77 34.40 3 -31 0 257.47 48.40 -3 -31 0 329.47 38.10 -3 -31 0 264.27 39.00 3 -31 0 313.17 41.40 -3 31 0 259.07 40.10 3 31 0 306.87 29.90 -3 31 0 361.96 48.00 3 31 0 309.87 36.50 -3 31 0 264.07 38.70 -3 31 0 262.17 34.00 3 31 0 307.87 39.90 -3 31 0 291.97 39.00 -3 31 0 275.07 36.30 3 31 0 327.17 41.30 4 -31 0 72.89 48.60 -4 -31 0 3.00 29.80 4 -31 0 6.40 21.10 -4 -31 0 -16.70 29.10 4 -31 0 -7.80 21.30 4 -31 0 83.39 38.30 -4 -31 0 -19.20 13.50 -4 -31 0 -10.90 13.10 4 -31 0 -27.70 43.10 4 31 0 18.00 19.50 -4 31 0 64.49 39.70 4 31 0 28.10 28.20 -4 31 0 55.79 29.60 -4 31 0 -9.60 37.60 -4 31 0 13.00 32.30 -4 31 0 35.80 36.60 -4 31 0 78.19 31.90 4 31 0 14.50 17.20 4 31 0 8.40 35.00 4 31 0 -9.60 23.50 4 31 0 4.60 28.40 5 -31 0 94.69 30.50 5 -31 0 119.29 30.70 5 -31 0 162.98 47.30 5 -31 0 66.09 65.59 -5 31 0 27.30 47.60 -5 31 0 137.49 38.40 5 31 0 147.49 27.90 5 31 0 135.99 59.19 -5 31 0 -36.40 47.00 5 31 0 149.69 44.10 -5 31 0 168.28 42.50 5 31 0 167.48 30.00 0 -32 0 610.84 51.79 0 -32 0 612.44 38.80 0 -32 0 639.14 33.10 0 -32 0 602.64 51.09 0 -32 0 618.24 57.79 0 32 0 607.44 48.10 0 32 0 597.54 48.30 0 32 0 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33.60 -1 34 0 144.99 26.60 1 34 0 112.09 33.00 1 34 0 105.69 26.90 -1 34 0 123.39 22.30 -1 34 0 149.09 27.90 1 34 0 147.99 22.40 2 -34 0 113.39 39.10 -2 -34 0 148.29 30.90 2 -34 0 97.29 21.50 -2 -34 0 145.09 34.80 -2 -34 0 153.98 36.90 2 -34 0 112.49 20.50 2 -34 0 197.58 48.00 2 34 0 123.69 31.40 2 34 0 85.79 31.30 2 34 0 101.19 20.90 2 34 0 128.19 20.80 -2 34 0 157.18 34.10 -2 34 0 132.09 28.50 -2 34 0 78.29 34.30 -2 34 0 138.69 36.40 2 34 0 105.99 33.00 -2 34 0 88.89 29.00 -2 34 0 118.09 25.10 3 -34 0 5.90 35.60 -3 -34 0 42.20 34.90 3 -34 0 14.10 22.90 3 -34 0 6.70 26.10 3 -34 0 40.20 43.20 3 -34 0 -7.20 50.49 -3 -34 0 15.90 27.70 -3 -34 0 59.49 32.90 -3 -34 0 19.90 25.30 3 34 0 41.00 31.10 -3 34 0 91.09 39.00 -3 34 0 87.39 36.80 -3 34 0 15.60 32.20 -3 34 0 28.60 27.00 -3 34 0 34.10 35.50 3 34 0 5.00 24.20 -3 34 0 -5.00 31.50 3 34 0 75.19 22.50 3 34 0 20.90 25.70 3 34 0 -2.80 29.00 4 -34 0 328.37 87.69 4 -34 0 313.57 53.99 4 -34 0 356.86 40.80 4 -34 0 245.98 46.90 4 34 0 312.37 35.40 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3 -25 -7 229.58 33.60 -3 -25 7 309.57 29.10 3 -25 -7 230.28 36.20 -3 -25 7 339.07 35.70 3 -25 -7 309.37 31.60 3 -25 -7 319.47 36.80 3 25 -7 313.47 26.80 -3 25 7 336.77 36.00 -3 25 7 271.17 38.60 -3 25 7 309.97 25.70 3 25 -7 325.97 35.20 -3 25 7 319.37 31.10 3 25 -7 347.87 33.90 3 25 -7 289.47 17.90 -3 25 7 288.17 37.10 -3 25 7 211.68 32.60 3 25 -7 332.57 32.60 -2 -25 7 578.64 27.50 2 -25 -7 665.73 40.00 2 -25 -7 630.44 44.80 2 -25 -7 601.34 33.80 -2 -25 7 605.74 30.40 2 -25 -7 439.16 49.80 -2 -25 7 543.85 37.70 -2 -25 7 583.54 24.60 2 -25 -7 548.35 52.49 -2 -25 7 675.63 45.80 2 25 -7 557.84 41.80 -2 25 7 612.24 42.90 -2 25 7 588.04 35.30 2 25 -7 527.85 35.70 2 25 -7 586.14 26.50 2 25 -7 537.65 43.00 -2 25 7 597.54 48.90 2 25 -7 581.04 41.90 -2 25 7 524.45 42.20 -1 -25 7 2010.70 85.29 1 -25 -7 1972.50 83.89 -1 -25 7 2018.00 82.19 -1 -25 7 2045.40 91.99 -1 -25 7 2091.69 71.89 1 -25 -7 1922.71 94.19 1 -25 -7 1978.50 95.09 1 -25 -7 1943.11 79.39 1 -25 -7 1905.11 82.59 -1 -25 7 1883.51 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_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59114