#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 12 _journal_issue 3 _journal_year 2021 _journal_page_first 248 _journal_page_last 255 #============================================================================== data_rggp1 _audit_creation_date 2021-04-30 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _shelxl_version_number 2013-4 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C32 H36 Ag2 N8, 2(Cl O4)' _chemical_formula_sum 'C32 H36 Ag2 Cl2 N8 O8' _chemical_formula_weight 947.33 _chemical_melting_point ? 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' 'Cl' 'Cl' 0.1484 0.1585 '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' _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. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1714(12) _cell_length_b 10.4373(14) _cell_length_c 10.8297(14) _cell_angle_alpha 112.317(3) _cell_angle_beta 91.391(3) _cell_angle_gamma 92.353(3) _cell_volume 957.3(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 4018 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.82 _cell_measurement_theta_min 2.95 _shelx_estimated_absorpt_T_max 0.888 _shelx_estimated_absorpt_T_min 0.829 _exptl_absorpt_coefficient_mu 1.220 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.643 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 476 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.1 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_unetI/netI 0.0331 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 10248 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.549 _diffrn_reflns_theta_min 2.035 _diffrn_ambient_temperature 293.15 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'sealed tube' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3156 _reflns_number_total 3966 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/4 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _refine_diff_density_max 1.181 _refine_diff_density_min -0.947 _refine_diff_density_rms 0.135 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 422 _refine_ls_number_reflns 3966 _refine_ls_number_restraints 1124 _refine_ls_R_factor_all 0.0853 _refine_ls_R_factor_gt 0.0722 _refine_ls_restrained_S_all 0.996 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+1.4039P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2098 _refine_ls_wR_factor_ref 0.2229 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Restrained distances C7-C8 = C8-C9 = C9-C10 1.54 with sigma of 0.02 N2-C7 1.34 with sigma of 0.02 C110-C109 = C109-C108 = C108-C107 1.54 with sigma of 0.02 N13-C107 = N12-C110 1.34 with sigma of 0.02 C7-C9 \\sim C107-C109 with sigma of 0.02 N2-C8 \\sim N13-C108 with sigma of 0.02 O1-O2 \\sim O1-O3 \\sim O1-O4 \\sim O2-O3 \\sim O3-O4 with sigma of 0.02 Cl1-O1 \\sim Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O4 with sigma of 0.02 C8-C10 \\sim C108-C110 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A All non-hydrogen atoms restrained to be isotropic: with sigma of 0.02 and sigma for terminal atoms of 0.04 4. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Same fragment restrains {Cl1, O1, O2, O3, O4} sigma for 1-2: 0.02, 1-3: 0.04 as in {Cl1A, O1A, O3A, O2A, O4A} 6. Others Sof(Cl1A)=Sof(O1A)=Sof(O3A)=Sof(O2A)=Sof(O4A)=1-FVAR(1) Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1) Fixed Sof: Ag1(0.5) N1(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C6(0.5) H6(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5) N13(0.5) N12(0.5) N11(0.5) C112(0.5) C113(0.5) H113(0.5) C114(0.5) H114(0.5) C115(0.5) H115(0.5) C116(0.5) H116(0.5) C111(0.5) H111(0.5) Ag1A(0.5) N4(0.5) C12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C11(0.5) H11(0.5) N3(0.5) C110(0.5) H11A(0.5) H11B(0.5) C107(0.5) H10C(0.5) H10D(0.5) C108(0.5) H10E(0.5) H10F(0.5) C109(0.5) H10G(0.5) H10H(0.5) N2(0.5) N14(0.5) C101(0.5) H101(0.5) C102(0.5) H102(0.5) C103(0.5) H103(0.5) C104(0.5) H104(0.5) C105(0.5) C106(0.5) H106(0.5) 7.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C110(H11A,H11B), C107(H10C,H10D), C108(H10E,H10F), C109(H10G,H10H) 7.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C113(H113), C114(H114), C115(H115), C116(H116), C111(H111), C13(H13), C14(H14), C15(H15), C16(H16), C11(H11), C101(H101), C102(H102), C103(H103), C104(H104), C106(H106) 7.c Fitted hexagon refined as free rotating group: N1(C1,C2,C3,C4,C5), N11(C112,C113,C114,C115,C116), N4(C12,C13,C14,C15,C16), N14(C101,C102,C103,C104,C105) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary ? 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 0.3823(11) 0.4447(9) 0.2576(9) 0.0685(14) Uani 0.5 1 d . U P A -1 N1 N 0.1191(7) 0.4353(10) 0.2744(10) 0.057(3) Uani 0.5 1 d G U P A -1 C1 C 0.0224(10) 0.3212(7) 0.2487(10) 0.065(3) Uani 0.5 1 d G U P A -1 H1 H 0.0525 0.2322 0.2020 0.078 Uiso 0.5 1 calc R U P A -1 C2 C -0.1192(9) 0.3399(9) 0.2926(10) 0.062(3) Uani 0.5 1 d G U P A -1 H2 H -0.1838 0.2635 0.2754 0.074 Uiso 0.5 1 calc R U P A -1 C3 C -0.1642(7) 0.4729(10) 0.3624(10) 0.062(4) Uani 0.5 1 d G U P A -1 H3 H -0.2589 0.4854 0.3918 0.075 Uiso 0.5 1 calc R U P A -1 C4 C -0.0675(10) 0.5870(8) 0.3881(10) 0.064(3) Uani 0.5 1 d G U P A -1 H4 H -0.0976 0.6760 0.4347 0.076 Uiso 0.5 1 calc R U P A -1 C5 C 0.0741(9) 0.5683(8) 0.3441(10) 0.054(3) Uani 0.5 1 d G U P A -1 C6 C 0.1808(14) 0.6760(13) 0.3725(14) 0.060(2) Uani 0.5 1 d . U P A -1 H6 H 0.1492 0.7659 0.4041 0.072 Uiso 0.5 1 calc R U P A -1 C7 C 0.4075(19) 0.7740(19) 0.3659(16) 0.071(4) Uani 0.5 1 d D U P A -1 H7A H 0.3568 0.8482 0.3534 0.085 Uiso 0.5 1 calc R U P A -1 H7B H 0.4894 0.7482 0.3079 0.085 Uiso 0.5 1 calc R U P A -1 C8 C 0.4453(14) 0.8006(13) 0.5046(12) 0.067(3) Uani 0.5 1 d D U P A -1 H8A H 0.3915 0.7303 0.5259 0.080 Uiso 0.5 1 calc R U P A -1 H8B H 0.4054 0.8885 0.5571 0.080 Uiso 0.5 1 calc R U P A -1 C9 C 0.6014(13) 0.8067(15) 0.5584(12) 0.066(3) Uani 0.5 1 d D U P A -1 H9A H 0.6333 0.7126 0.5271 0.079 Uiso 0.5 1 calc R U P A -1 H9B H 0.6623 0.8572 0.5183 0.079 Uiso 0.5 1 calc R U P A -1 C10 C 0.632(2) 0.872(3) 0.7085(16) 0.069(4) Uani 0.5 1 d D U P A -1 H10A H 0.5441 0.8852 0.7594 0.083 Uiso 0.5 1 calc R U P A -1 H10B H 0.6933 0.9565 0.7373 0.083 Uiso 0.5 1 calc R U P A -1 N13 N 0.4602(12) 0.2300(10) 0.2336(11) 0.059(2) Uani 0.5 1 d D U P A -1 N12 N 0.5078(12) 0.3578(10) 0.7206(11) 0.060(2) Uani 0.5 1 d D U P A -1 N11 N 0.4308(12) 0.6161(12) 0.8968(11) 0.061(4) Uani 0.5 1 d G U P A -1 C112 C 0.3551(14) 0.4947(9) 0.8885(11) 0.058(3) Uani 0.5 1 d G U P A -1 C113 C 0.2266(13) 0.5015(10) 0.9556(11) 0.068(3) Uani 0.5 1 d G U P A -1 H113 H 0.1760 0.4203 0.9501 0.082 Uiso 0.5 1 calc R U P A -1 C114 C 0.1739(11) 0.6296(12) 1.0311(11) 0.073(4) Uani 0.5 1 d G U P A -1 H114 H 0.0879 0.6341 1.0761 0.088 Uiso 0.5 1 calc R U P A -1 C115 C 0.2496(13) 0.7509(10) 1.0395(12) 0.077(4) Uani 0.5 1 d G U P A -1 H115 H 0.2143 0.8366 1.0900 0.092 Uiso 0.5 1 calc R U P A -1 C116 C 0.3781(13) 0.7442(10) 0.9723(12) 0.078(4) Uani 0.5 1 d G U P A -1 H116 H 0.4287 0.8253 0.9778 0.094 Uiso 0.5 1 calc R U P A -1 C111 C 0.4079(14) 0.3690(15) 0.8055(13) 0.061(2) Uani 0.5 1 d . U P A -1 H111 H 0.3688 0.2881 0.8117 0.074 Uiso 0.5 1 calc R U P A -1 Ag1A Ag 0.6255(12) 0.5659(10) 0.7423(10) 0.0732(16) Uani 0.5 1 d . U P A -1 N4 N 0.8830(8) 0.5350(11) 0.7093(10) 0.060(3) Uani 0.5 1 d G U P A -1 C12 C 0.9428(9) 0.6488(9) 0.6875(10) 0.058(3) Uani 0.5 1 d G U P A -1 C13 C 1.0877(9) 0.6515(9) 0.6534(10) 0.059(3) Uani 0.5 1 d G U P A -1 H13 H 1.1276 0.7277 0.6388 0.071 Uiso 0.5 1 calc R U P A -1 C14 C 1.1728(7) 0.5405(12) 0.6411(11) 0.069(4) Uani 0.5 1 d G U P A -1 H14 H 1.2697 0.5424 0.6182 0.083 Uiso 0.5 1 calc R U P A -1 C15 C 1.1130(11) 0.4267(10) 0.6628(11) 0.068(3) Uani 0.5 1 d G U P A -1 H15 H 1.1700 0.3524 0.6546 0.082 Uiso 0.5 1 calc R U P A -1 C16 C 0.9681(11) 0.4240(9) 0.6969(11) 0.068(3) Uani 0.5 1 d G U P A -1 H16 H 0.9281 0.3478 0.7115 0.082 Uiso 0.5 1 calc R U P A -1 C11 C 0.8474(15) 0.7550(14) 0.6998(14) 0.064(3) Uani 0.5 1 d . U P A -1 H11 H 0.8886 0.8399 0.7050 0.076 Uiso 0.5 1 calc R U P A -1 N3 N 0.7138(12) 0.7438(11) 0.7041(12) 0.063(2) Uani 0.5 1 d . U P A -1 C110 C 0.5546(18) 0.2253(17) 0.6433(15) 0.065(3) Uani 0.5 1 d D U P A -1 H11A H 0.5316 0.1569 0.6815 0.079 Uiso 0.5 1 calc R U P A -1 H11B H 0.6574 0.2261 0.6246 0.079 Uiso 0.5 1 calc R U P A -1 C107 C 0.388(2) 0.139(2) 0.2744(17) 0.064(3) Uani 0.5 1 d D U P A -1 H10C H 0.3885 0.0432 0.2123 0.077 Uiso 0.5 1 calc R U P A -1 H10D H 0.2909 0.1644 0.3040 0.077 Uiso 0.5 1 calc R U P A -1 C108 C 0.5056(14) 0.1794(14) 0.3875(12) 0.069(3) Uani 0.5 1 d D U P A -1 H10E H 0.5723 0.1049 0.3658 0.083 Uiso 0.5 1 calc R U P A -1 H10F H 0.5609 0.2609 0.3881 0.083 Uiso 0.5 1 calc R U P A -1 C109 C 0.4572(15) 0.2095(15) 0.5260(12) 0.068(3) Uani 0.5 1 d D U P A -1 H10G H 0.4058 0.2945 0.5510 0.081 Uiso 0.5 1 calc R U P A -1 H10H H 0.3844 0.1366 0.5186 0.081 Uiso 0.5 1 calc R U P A -1 N2 N 0.3160(11) 0.6624(10) 0.3592(11) 0.060(2) Uani 0.5 1 d D U P A -1 N14 N 0.5786(11) 0.3969(11) 0.1165(11) 0.060(3) Uani 0.5 1 d G U P A -1 C101 C 0.6519(14) 0.4870(9) 0.0691(12) 0.066(3) Uani 0.5 1 d G U P A -1 H101 H 0.6192 0.5754 0.0880 0.079 Uiso 0.5 1 calc R U P A -1 C102 C 0.7741(13) 0.4451(12) -0.0065(12) 0.070(3) Uani 0.5 1 d G U P A -1 H102 H 0.8232 0.5054 -0.0383 0.084 Uiso 0.5 1 calc R U P A -1 C103 C 0.8231(11) 0.3130(14) -0.0348(11) 0.074(4) Uani 0.5 1 d G U P A -1 H103 H 0.9049 0.2850 -0.0854 0.089 Uiso 0.5 1 calc R U P A -1 C104 C 0.7498(12) 0.2229(10) 0.0127(11) 0.069(3) Uani 0.5 1 d G U P A -1 H104 H 0.7825 0.1346 -0.0062 0.083 Uiso 0.5 1 calc R U P A -1 C105 C 0.6276(11) 0.2649(10) 0.0883(10) 0.059(3) Uani 0.5 1 d G U P A -1 C106 C 0.5527(14) 0.1839(13) 0.1490(14) 0.061(2) Uani 0.5 1 d . U P A -1 H106 H 0.5745 0.0914 0.1239 0.073 Uiso 0.5 1 calc R U P A -1 Cl1 Cl 0.8046(6) 0.8934(4) 0.1420(5) 0.1374(17) Uani 0.776(5) 1 d D U P B 1 O1 O 0.6904(18) 0.903(2) 0.2134(17) 0.248(7) Uani 0.776(5) 1 d D U P B 1 O2 O 0.876(2) 1.0122(16) 0.193(2) 0.233(7) Uani 0.776(5) 1 d D U P B 1 O3 O 0.8909(18) 0.8094(16) 0.1798(18) 0.196(6) Uani 0.776(5) 1 d D U P B 1 O4 O 0.769(2) 0.817(2) 0.0182(13) 0.223(7) Uani 0.776(5) 1 d D U P B 1 Cl1A Cl 0.941(2) 0.9653(18) 0.3647(19) 0.144(5) Uani 0.224(5) 1 d D U P B 2 O1A O 0.946(4) 0.993(5) 0.496(3) 0.150(8) Uani 0.224(5) 1 d D U P B 2 O3A O 0.845(4) 1.051(4) 0.350(5) 0.171(9) Uani 0.224(5) 1 d D U P B 2 O2A O 1.072(3) 1.009(4) 0.348(4) 0.152(8) Uani 0.224(5) 1 d D U P B 2 O4A O 0.924(5) 0.830(2) 0.302(5) 0.165(9) Uani 0.224(5) 1 d D U P B 2 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 0.057(2) 0.0541(13) 0.092(3) 0.0240(18) 0.0206(16) 0.0084(11) N1 0.051(5) 0.054(4) 0.067(6) 0.023(4) 0.009(4) 0.010(3) C1 0.055(5) 0.064(5) 0.076(7) 0.027(5) 0.004(5) 0.006(4) C2 0.052(5) 0.072(6) 0.067(7) 0.034(5) -0.003(5) 0.007(4) C3 0.043(5) 0.075(6) 0.074(8) 0.033(5) 0.007(5) 0.007(4) C4 0.049(5) 0.068(6) 0.074(7) 0.026(5) 0.010(5) 0.011(4) C5 0.048(4) 0.056(5) 0.063(6) 0.026(4) 0.012(4) 0.013(3) C6 0.054(4) 0.052(5) 0.076(6) 0.024(4) 0.009(4) 0.011(3) C7 0.063(7) 0.057(6) 0.099(6) 0.034(5) 0.015(5) 0.012(5) C8 0.063(6) 0.051(5) 0.086(6) 0.024(4) 0.023(4) 0.014(4) C9 0.058(5) 0.067(6) 0.080(5) 0.035(5) 0.024(4) 0.007(4) C10 0.068(7) 0.064(7) 0.077(6) 0.026(5) 0.024(5) 0.011(5) N13 0.061(4) 0.039(4) 0.077(5) 0.019(3) 0.011(4) 0.006(3) N12 0.056(4) 0.055(4) 0.074(5) 0.031(4) 0.015(4) 0.010(3) N11 0.055(6) 0.069(5) 0.061(6) 0.027(4) 0.006(5) 0.007(4) C112 0.054(5) 0.074(5) 0.055(5) 0.033(4) 0.005(4) 0.008(4) C113 0.066(6) 0.070(6) 0.066(7) 0.022(5) 0.019(5) 0.007(5) C114 0.075(7) 0.072(6) 0.071(7) 0.024(5) 0.019(5) 0.012(5) C115 0.077(7) 0.073(6) 0.074(7) 0.021(5) 0.012(6) 0.013(5) C116 0.074(7) 0.076(6) 0.084(8) 0.028(5) 0.014(6) 0.012(5) C111 0.054(5) 0.068(5) 0.069(5) 0.033(4) 0.011(4) 0.004(4) Ag1A 0.0523(16) 0.076(3) 0.105(3) 0.048(3) 0.0230(17) 0.0111(17) N4 0.053(5) 0.066(5) 0.063(6) 0.027(4) 0.012(4) 0.002(4) C12 0.049(4) 0.061(5) 0.059(6) 0.018(4) 0.004(4) -0.003(3) C13 0.045(5) 0.070(6) 0.061(7) 0.024(5) 0.002(4) -0.004(4) C14 0.056(6) 0.085(7) 0.069(9) 0.030(6) 0.006(6) 0.008(5) C15 0.057(6) 0.081(6) 0.064(7) 0.025(5) 0.001(5) 0.007(4) C16 0.061(6) 0.073(6) 0.068(7) 0.024(5) 0.006(5) 0.006(4) C11 0.058(4) 0.056(5) 0.075(6) 0.022(5) 0.008(4) 0.000(4) N3 0.060(4) 0.055(4) 0.072(5) 0.023(4) 0.011(4) 0.001(3) C110 0.053(7) 0.052(5) 0.098(6) 0.034(4) 0.014(5) 0.010(5) C107 0.058(6) 0.041(5) 0.090(6) 0.021(5) 0.019(5) 0.003(4) C108 0.055(5) 0.057(6) 0.095(5) 0.026(4) 0.017(4) 0.016(4) C109 0.054(6) 0.057(6) 0.094(5) 0.030(4) 0.015(5) 0.005(5) N2 0.055(4) 0.054(4) 0.075(5) 0.029(4) 0.008(3) 0.012(3) N14 0.052(6) 0.060(5) 0.064(6) 0.018(4) 0.001(5) 0.009(4) C101 0.061(6) 0.067(6) 0.060(7) 0.016(5) -0.005(5) -0.002(5) C102 0.066(6) 0.087(7) 0.055(7) 0.026(6) -0.003(5) 0.002(5) C103 0.070(7) 0.085(7) 0.071(7) 0.032(6) 0.013(5) 0.010(5) C104 0.062(6) 0.075(6) 0.070(6) 0.026(5) 0.015(5) 0.016(4) C105 0.053(5) 0.061(5) 0.057(5) 0.016(4) 0.001(4) 0.007(4) C106 0.058(5) 0.053(5) 0.073(5) 0.022(4) 0.006(4) 0.014(4) Cl1 0.168(4) 0.094(2) 0.136(3) 0.019(2) 0.055(3) 0.059(3) O1 0.241(10) 0.275(15) 0.221(12) 0.073(11) 0.090(9) 0.086(9) O2 0.284(13) 0.171(8) 0.225(13) 0.059(8) -0.037(11) 0.003(8) O3 0.202(11) 0.156(9) 0.214(11) 0.046(8) 0.032(9) 0.052(8) O4 0.221(13) 0.248(14) 0.163(7) 0.037(7) 0.050(7) -0.017(11) Cl1A 0.136(9) 0.123(8) 0.165(9) 0.043(7) 0.024(8) 0.012(7) O1A 0.145(14) 0.132(13) 0.167(10) 0.047(9) 0.022(9) 0.016(11) O3A 0.171(14) 0.148(14) 0.190(17) 0.056(13) 0.022(12) 0.033(12) O2A 0.143(11) 0.140(13) 0.166(13) 0.050(11) 0.017(10) 0.001(9) O4A 0.163(17) 0.129(10) 0.189(16) 0.044(9) 0.025(14) 0.010(9) _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 2.426(12) . ? Ag1 N13 2.302(13) . ? Ag1 N2 2.234(13) . ? Ag1 N14 2.335(12) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? C1 H1 0.9300 . ? C1 C2 1.3900 . ? C2 H2 0.9300 . ? C2 C3 1.3900 . ? C3 H3 0.9300 . ? C3 C4 1.3900 . ? C4 H4 0.9300 . ? C4 C5 1.3900 . ? C5 C6 1.396(15) . ? C6 H6 0.9300 . ? C6 N2 1.260(16) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C8 1.450(16) . ? C7 N2 1.386(16) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.522(14) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.518(16) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 N3 1.55(3) . ? N13 C107 1.347(16) . ? N13 C106 1.236(17) . ? N12 C111 1.291(16) . ? N12 Ag1A 2.312(15) . ? N12 C110 1.409(16) . ? N11 C112 1.3900 . ? N11 C116 1.3900 . ? N11 Ag1A 2.411(13) . ? C112 C113 1.3900 . ? C112 C111 1.394(16) . ? C113 H113 0.9300 . ? C113 C114 1.3900 . ? C114 H114 0.9300 . ? C114 C115 1.3900 . ? C115 H115 0.9300 . ? C115 C116 1.3900 . ? C116 H116 0.9300 . ? C111 H111 0.9300 . ? Ag1A N4 2.414(12) . ? Ag1A N3 2.180(16) . ? N4 C12 1.3900 . ? N4 C16 1.3900 . ? C12 C13 1.3900 . ? C12 C11 1.409(16) . ? C13 H13 0.9300 . ? C13 C14 1.3900 . ? C14 H14 0.9300 . ? C14 C15 1.3900 . ? C15 H15 0.9300 . ? C15 C16 1.3900 . ? C16 H16 0.9300 . ? C11 H11 0.9300 . ? C11 N3 1.230(18) . ? C110 H11A 0.9700 . ? C110 H11B 0.9700 . ? C110 C109 1.488(16) . ? C107 H10C 0.9700 . ? C107 H10D 0.9700 . ? C107 C108 1.530(16) . ? C108 H10E 0.9700 . ? C108 H10F 0.9700 . ? C108 C109 1.494(14) . ? C109 H10G 0.9700 . ? C109 H10H 0.9700 . ? N14 C101 1.3900 . ? N14 C105 1.3900 . ? C101 H101 0.9300 . ? C101 C102 1.3900 . ? C102 H102 0.9300 . ? C102 C103 1.3900 . ? C103 H103 0.9300 . ? C103 C104 1.3900 . ? C104 H104 0.9300 . ? C104 C105 1.3900 . ? C105 C106 1.419(16) . ? C106 H106 0.9300 . ? Cl1 O1 1.302(14) . ? Cl1 O2 1.292(14) . ? Cl1 O3 1.370(14) . ? Cl1 O4 1.298(13) . ? Cl1A O1A 1.71(4) 2_776 ? Cl1A O1A 1.339(17) . ? Cl1A O3A 1.331(17) . ? Cl1A O2A 1.304(17) . ? Cl1A O4A 1.318(17) . ? O1A Cl1A 1.71(4) 2_776 ? O1A O1A 0.99(8) 2_776 ? O1A O2A 1.71(5) 2_776 ? O2A O1A 1.71(5) 2_776 ? 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 N13 Ag1 N1 107.1(6) . . ? N13 Ag1 N14 71.9(4) . . ? N2 Ag1 N1 72.6(4) . . ? N2 Ag1 N13 158.9(7) . . ? N2 Ag1 N14 120.3(6) . . ? N14 Ag1 N1 146.8(6) . . ? C1 N1 Ag1 129.4(5) . . ? C1 N1 C5 120.0 . . ? C5 N1 Ag1 109.3(5) . . ? N1 C1 H1 120.0 . . ? N1 C1 C2 120.0 . . ? C2 C1 H1 120.0 . . ? C1 C2 H2 120.0 . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 120.0 . . ? C5 C4 H4 120.0 . . ? N1 C5 C6 116.1(8) . . ? C4 C5 N1 120.0 . . ? C4 C5 C6 123.8(8) . . ? C5 C6 H6 117.1 . . ? N2 C6 C5 125.9(11) . . ? N2 C6 H6 117.1 . . ? H7A C7 H7B 110.9 . . ? C8 C7 H7A 113.7 . . ? C8 C7 H7B 113.7 . . ? N2 C7 H7A 113.7 . . ? N2 C7 H7B 113.7 . . ? N2 C7 C8 89.8(11) . . ? C7 C8 H8A 106.5 . . ? C7 C8 H8B 106.5 . . ? C7 C8 C9 123.5(12) . . ? H8A C8 H8B 106.5 . . ? C9 C8 H8A 106.5 . . ? C9 C8 H8B 106.5 . . ? C8 C9 H9A 107.7 . . ? C8 C9 H9B 107.7 . . ? H9A C9 H9B 107.1 . . ? C10 C9 C8 118.4(12) . . ? C10 C9 H9A 107.7 . . ? C10 C9 H9B 107.7 . . ? C9 C10 H10A 113.5 . . ? C9 C10 H10B 113.5 . . ? C9 C10 N3 90.7(14) . . ? H10A C10 H10B 110.8 . . ? N3 C10 H10A 113.5 . . ? N3 C10 H10B 113.5 . . ? C107 N13 Ag1 125.1(13) . . ? C106 N13 Ag1 115.1(9) . . ? C106 N13 C107 117.2(14) . . ? C111 N12 Ag1A 114.3(9) . . ? C111 N12 C110 119.2(12) . . ? C110 N12 Ag1A 125.3(10) . . ? C112 N11 C116 120.0 . . ? C112 N11 Ag1A 110.9(6) . . ? C116 N11 Ag1A 128.4(6) . . ? N11 C112 C113 120.0 . . ? N11 C112 C111 117.8(9) . . ? C113 C112 C111 122.1(9) . . ? C112 C113 H113 120.0 . . ? C114 C113 C112 120.0 . . ? C114 C113 H113 120.0 . . ? C113 C114 H114 120.0 . . ? C115 C114 C113 120.0 . . ? C115 C114 H114 120.0 . . ? C114 C115 H115 120.0 . . ? C114 C115 C116 120.0 . . ? C116 C115 H115 120.0 . . ? N11 C116 H116 120.0 . . ? C115 C116 N11 120.0 . . ? C115 C116 H116 120.0 . . ? N12 C111 C112 124.0(12) . . ? N12 C111 H111 118.0 . . ? C112 C111 H111 118.0 . . ? N12 Ag1A N11 72.0(5) . . ? N12 Ag1A N4 109.8(5) . . ? N11 Ag1A N4 147.2(6) . . ? N3 Ag1A N12 163.7(7) . . ? N3 Ag1A N11 114.7(5) . . ? N3 Ag1A N4 73.1(5) . . ? C12 N4 Ag1A 108.0(6) . . ? C12 N4 C16 120.0 . . ? C16 N4 Ag1A 131.6(6) . . ? N4 C12 C13 120.0 . . ? N4 C12 C11 115.9(8) . . ? C13 C12 C11 124.1(8) . . ? C12 C13 H13 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 H13 120.0 . . ? C13 C14 H14 120.0 . . ? C15 C14 C13 120.0 . . ? C15 C14 H14 120.0 . . ? C14 C15 H15 120.0 . . ? C14 C15 C16 120.0 . . ? C16 C15 H15 120.0 . . ? N4 C16 H16 120.0 . . ? C15 C16 N4 120.0 . . ? C15 C16 H16 120.0 . . ? C12 C11 H11 117.6 . . ? N3 C11 C12 124.9(13) . . ? N3 C11 H11 117.6 . . ? C10 N3 Ag1A 127.0(10) . . ? C11 N3 C10 115.4(13) . . ? C11 N3 Ag1A 116.5(10) . . ? N12 C110 H11A 113.0 . . ? N12 C110 H11B 113.0 . . ? N12 C110 C109 93.7(11) . . ? H11A C110 H11B 110.4 . . ? C109 C110 H11A 113.0 . . ? C109 C110 H11B 113.0 . . ? N13 C107 H10C 114.3 . . ? N13 C107 H10D 114.3 . . ? N13 C107 C108 86.2(10) . . ? H10C C107 H10D 111.4 . . ? C108 C107 H10C 114.3 . . ? C108 C107 H10D 114.3 . . ? C107 C108 H10E 107.8 . . ? C107 C108 H10F 107.8 . . ? H10E C108 H10F 107.1 . . ? C109 C108 C107 118.0(12) . . ? C109 C108 H10E 107.8 . . ? C109 C108 H10F 107.8 . . ? C110 C109 C108 125.4(12) . . ? C110 C109 H10G 106.0 . . ? C110 C109 H10H 106.0 . . ? C108 C109 H10G 106.0 . . ? C108 C109 H10H 106.0 . . ? H10G C109 H10H 106.3 . . ? C6 N2 Ag1 115.4(9) . . ? C6 N2 C7 120.2(13) . . ? C7 N2 Ag1 121.1(11) . . ? C101 N14 Ag1 127.3(6) . . ? C101 N14 C105 120.0 . . ? C105 N14 Ag1 112.6(6) . . ? N14 C101 H101 120.0 . . ? C102 C101 N14 120.0 . . ? C102 C101 H101 120.0 . . ? C101 C102 H102 120.0 . . ? C103 C102 C101 120.0 . . ? C103 C102 H102 120.0 . . ? C102 C103 H103 120.0 . . ? C102 C103 C104 120.0 . . ? C104 C103 H103 120.0 . . ? C103 C104 H104 120.0 . . ? C103 C104 C105 120.0 . . ? C105 C104 H104 120.0 . . ? N14 C105 C106 116.1(8) . . ? C104 C105 N14 120.0 . . ? C104 C105 C106 123.8(8) . . ? N13 C106 C105 123.4(11) . . ? N13 C106 H106 118.3 . . ? C105 C106 H106 118.3 . . ? O1 Cl1 O3 102.9(9) . . ? O2 Cl1 O1 106.3(10) . . ? O2 Cl1 O3 102.5(9) . . ? O2 Cl1 O4 130.3(15) . . ? O4 Cl1 O1 109.0(10) . . ? O4 Cl1 O3 102.5(9) . . ? O1A Cl1A O1A 35(3) . 2_776 ? O3A Cl1A O1A 104(2) . . ? O3A Cl1A O1A 123(3) . 2_776 ? O2A Cl1A O1A 68(3) . 2_776 ? O2A Cl1A O1A 102(2) . . ? O2A Cl1A O3A 109(2) . . ? O2A Cl1A O4A 110(2) . . ? O4A Cl1A O1A 108(3) . . ? O4A Cl1A O1A 111(3) . 2_776 ? O4A Cl1A O3A 122(3) . . ? Cl1A O1A Cl1A 145(3) . 2_776 ? Cl1A O1A O2A 166(3) . 2_776 ? Cl1A O1A O2A 44.8(13) 2_776 2_776 ? O1A O1A Cl1A 52(2) 2_776 2_776 ? O1A O1A Cl1A 93(3) 2_776 . ? O1A O1A O2A 95(4) 2_776 2_776 ? Cl1A O2A O1A 67(2) . 2_776 ? 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 Ag1 N1 C1 C2 165.5(8) . . . . ? Ag1 N1 C5 C4 -168.2(6) . . . . ? Ag1 N1 C5 C6 8.0(10) . . . . ? Ag1 N13 C107 C108 -106.0(12) . . . . ? Ag1 N13 C106 C105 11.6(17) . . . . ? Ag1 N14 C101 C102 175.2(9) . . . . ? Ag1 N14 C105 C104 -175.9(8) . . . . ? Ag1 N14 C105 C106 -0.4(10) . . . . ? N1 C1 C2 C3 0.0 . . . . ? N1 C5 C6 N2 -11.5(18) . . . . ? C1 N1 C5 C4 0.0 . . . . ? C1 N1 C5 C6 176.2(10) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 N1 0.0 . . . . ? C3 C4 C5 C6 -175.9(11) . . . . ? C4 C5 C6 N2 164.6(11) . . . . ? C5 N1 C1 C2 0.0 . . . . ? C5 C6 N2 Ag1 7.9(18) . . . . ? C5 C6 N2 C7 167.6(13) . . . . ? C7 C8 C9 C10 164.1(16) . . . . ? C8 C7 N2 Ag1 -103.6(11) . . . . ? C8 C7 N2 C6 97.9(15) . . . . ? C8 C9 C10 N3 129.5(13) . . . . ? C9 C10 N3 Ag1A -96.0(13) . . . . ? C9 C10 N3 C11 96.5(14) . . . . ? N13 C107 C108 C109 133.9(13) . . . . ? N12 C110 C109 C108 124.5(14) . . . . ? N11 C112 C113 C114 0.0 . . . . ? N11 C112 C111 N12 -11.4(18) . . . . ? C112 N11 C116 C115 0.0 . . . . ? C112 C113 C114 C115 0.0 . . . . ? C113 C112 C111 N12 165.0(11) . . . . ? C113 C114 C115 C116 0.0 . . . . ? C114 C115 C116 N11 0.0 . . . . ? C116 N11 C112 C113 0.0 . . . . ? C116 N11 C112 C111 176.5(12) . . . . ? C111 N12 C110 C109 97.0(14) . . . . ? C111 C112 C113 C114 -176.3(13) . . . . ? Ag1A N12 C111 C112 10.8(17) . . . . ? Ag1A N12 C110 C109 -96.2(12) . . . . ? Ag1A N11 C112 C113 -171.2(8) . . . . ? Ag1A N11 C112 C111 5.2(11) . . . . ? Ag1A N11 C116 C115 169.5(10) . . . . ? Ag1A N4 C12 C13 -174.1(6) . . . . ? Ag1A N4 C12 C11 4.7(9) . . . . ? Ag1A N4 C16 C15 172.5(8) . . . . ? N4 C12 C13 C14 0.0 . . . . ? N4 C12 C11 N3 -13.6(18) . . . . ? C12 N4 C16 C15 0.0 . . . . ? C12 C13 C14 C15 0.0 . . . . ? C12 C11 N3 C10 -176.1(12) . . . . ? C12 C11 N3 Ag1A 15.0(19) . . . . ? C13 C12 C11 N3 165.2(12) . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 N4 0.0 . . . . ? C16 N4 C12 C13 0.0 . . . . ? C16 N4 C12 C11 178.8(11) . . . . ? C11 C12 C13 C14 -178.7(11) . . . . ? C110 N12 C111 C112 179.0(13) . . . . ? C107 N13 C106 C105 174.3(12) . . . . ? C107 C108 C109 C110 168.4(15) . . . . ? N2 C7 C8 C9 123.7(14) . . . . ? N14 C101 C102 C103 0.0 . . . . ? N14 C105 C106 N13 -7.7(17) . . . . ? C101 N14 C105 C104 0.0 . . . . ? C101 N14 C105 C106 175.5(11) . . . . ? C101 C102 C103 C104 0.0 . . . . ? C102 C103 C104 C105 0.0 . . . . ? C103 C104 C105 N14 0.0 . . . . ? C103 C104 C105 C106 -175.1(11) . . . . ? C104 C105 C106 N13 167.5(11) . . . . ? C105 N14 C101 C102 0.0 . . . . ? C106 N13 C107 C108 93.2(14) . . . . ? O1A Cl1A O1A Cl1A 0.002(4) 2_776 . . 2_776 ? O1A Cl1A O1A O2A -127(17) 2_776 . . 2_776 ? O1A Cl1A O2A O1A 9(4) . . . 2_776 ? O3A Cl1A O1A Cl1A -128(6) . . . 2_776 ? O3A Cl1A O1A O1A -128(6) . . . 2_776 ? O3A Cl1A O1A O2A 105(13) . . . 2_776 ? O3A Cl1A O2A O1A 119(4) . . . 2_776 ? O2A Cl1A O1A Cl1A -15(6) . . . 2_776 ? O2A Cl1A O1A O1A -15(6) . . . 2_776 ? O2A Cl1A O1A O2A -142(13) . . . 2_776 ? O4A Cl1A O1A Cl1A 101(6) . . . 2_776 ? O4A Cl1A O1A O1A 101(6) . . . 2_776 ? O4A Cl1A O1A O2A -26(14) . . . 2_776 ? O4A Cl1A O2A O1A -105(4) . . . 2_776 ? _shelx_res_file ; TITL RgGp1.res in P-1 CELL 0.71073 9.1714 10.4373 10.8297 112.317 91.391 92.353 ZERR 1 0.0012 0.0014 0.0014 0.003 0.003 0.003 LATT 1 SFAC C H Ag Cl N O UNIT 32 36 2 2 8 8 SADI C7 C9 C107 C109 SADI N2 C8 N13 C108 SADI O1 O2 O1 O3 O1 O4 O2 O3 O3 O4 SADI Cl1 O1 Cl1 O2 Cl1 O3 Cl1 O4 SADI C8 C10 C108 C110 RIGU DFIX 1.54 C7 C8 C8 C9 C9 C10 DFIX 1.34 N2 C7 DFIX 1.54 C110 C109 C109 C108 C108 C107 DFIX 1.34 N13 C107 N12 C110 SIMU 0.02 0.04 2 ISOR 0.02 0.04 L.S. 8 PLAN 2 SIZE 0.1 0.14 0.16 TEMP 20 CONF FREE N2 C8 FREE N13 C108 BIND C107 C108 BOND $H fmap 2 acta MORE -1 REM REM REM WGHT 0.145000 1.403900 FVAR 0.62010 0.77599 PART -1 AG1 3 0.382278 0.444676 0.257571 10.50000 0.05678 0.05409 = 0.09245 0.02396 0.02056 0.00837 AFIX 66 N1 5 0.119066 0.435336 0.274388 10.50000 0.05072 0.05409 = 0.06657 0.02317 0.00937 0.01001 C1 1 0.022447 0.321163 0.248666 10.50000 0.05519 0.06380 = 0.07646 0.02720 0.00446 0.00617 AFIX 43 H1 2 0.052549 0.232215 0.202029 10.50000 -1.20000 AFIX 65 C2 1 -0.119162 0.339931 0.292647 10.50000 0.05197 0.07210 = 0.06716 0.03375 -0.00268 0.00654 AFIX 43 H2 2 -0.183806 0.263541 0.275437 10.50000 -1.20000 AFIX 65 C3 1 -0.164154 0.472874 0.362352 10.50000 0.04298 0.07497 = 0.07439 0.03343 0.00741 0.00725 AFIX 43 H3 2 -0.258901 0.485431 0.391779 10.50000 -1.20000 AFIX 65 C4 1 -0.067537 0.587049 0.388076 10.50000 0.04926 0.06818 = 0.07366 0.02606 0.01027 0.01055 AFIX 43 H4 2 -0.097640 0.675996 0.434713 10.50000 -1.20000 AFIX 65 C5 1 0.074073 0.568282 0.344095 10.50000 0.04806 0.05638 = 0.06331 0.02602 0.01234 0.01275 AFIX 0 C6 1 0.180778 0.675955 0.372505 10.50000 0.05379 0.05204 = 0.07592 0.02384 0.00899 0.01141 AFIX 43 H6 2 0.149189 0.765864 0.404136 10.50000 -1.20000 AFIX 0 C7 1 0.407550 0.774032 0.365912 10.50000 0.06260 0.05704 = 0.09870 0.03418 0.01467 0.01165 AFIX 23 H7A 2 0.356806 0.848226 0.353393 10.50000 -1.20000 H7B 2 0.489366 0.748169 0.307938 10.50000 -1.20000 AFIX 0 C8 1 0.445299 0.800627 0.504583 10.50000 0.06332 0.05114 = 0.08617 0.02407 0.02311 0.01407 AFIX 23 H8A 2 0.391459 0.730279 0.525914 10.50000 -1.20000 H8B 2 0.405389 0.888549 0.557106 10.50000 -1.20000 AFIX 0 C9 1 0.601363 0.806717 0.558410 10.50000 0.05843 0.06724 = 0.07989 0.03451 0.02385 0.00716 AFIX 23 H9A 2 0.633293 0.712615 0.527095 10.50000 -1.20000 H9B 2 0.662344 0.857197 0.518271 10.50000 -1.20000 AFIX 0 C10 1 0.631680 0.871641 0.708499 10.50000 0.06754 0.06440 = 0.07739 0.02615 0.02411 0.01062 AFIX 23 H10A 2 0.544064 0.885190 0.759373 10.50000 -1.20000 H10B 2 0.693271 0.956470 0.737337 10.50000 -1.20000 AFIX 0 N13 5 0.460205 0.229974 0.233595 10.50000 0.06116 0.03882 = 0.07666 0.01944 0.01095 0.00560 N12 5 0.507837 0.357778 0.720611 10.50000 0.05632 0.05525 = 0.07414 0.03133 0.01502 0.00994 AFIX 66 N11 5 0.430805 0.616070 0.896765 10.50000 0.05527 0.06852 = 0.06146 0.02729 0.00561 0.00669 C112 1 0.355084 0.494745 0.888451 10.50000 0.05372 0.07406 = 0.05480 0.03298 0.00455 0.00831 C113 1 0.226618 0.501511 0.955640 10.50000 0.06644 0.07012 = 0.06574 0.02176 0.01869 0.00699 AFIX 43 H113 2 0.175956 0.420336 0.950077 10.50000 -1.20000 AFIX 65 C114 1 0.173871 0.629602 1.031144 10.50000 0.07545 0.07189 = 0.07057 0.02393 0.01854 0.01189 AFIX 43 H114 2 0.087918 0.634128 1.076098 10.50000 -1.20000 AFIX 65 C115 1 0.249590 0.750928 1.039460 10.50000 0.07715 0.07325 = 0.07428 0.02058 0.01218 0.01295 AFIX 43 H115 2 0.214299 0.836629 1.089978 10.50000 -1.20000 AFIX 65 C116 1 0.378057 0.744164 0.972271 10.50000 0.07387 0.07596 = 0.08364 0.02771 0.01441 0.01250 AFIX 43 H116 2 0.428719 0.825339 0.977835 10.50000 -1.20000 AFIX 0 C111 1 0.407936 0.368953 0.805522 10.50000 0.05351 0.06817 = 0.06885 0.03288 0.01138 0.00382 AFIX 43 H111 2 0.368824 0.288097 0.811742 10.50000 -1.20000 AFIX 0 AG1A 3 0.625460 0.565870 0.742338 10.50000 0.05225 0.07573 = 0.10521 0.04792 0.02296 0.01110 AFIX 66 N4 5 0.882987 0.534985 0.709281 10.50000 0.05251 0.06594 = 0.06298 0.02654 0.01157 0.00151 C12 1 0.942757 0.648778 0.687516 10.50000 0.04859 0.06101 = 0.05886 0.01812 0.00421 -0.00325 C13 1 1.087656 0.651542 0.653410 10.50000 0.04510 0.07023 = 0.06140 0.02446 0.00226 -0.00448 AFIX 43 H13 2 1.127646 0.727677 0.638847 10.50000 -1.20000 AFIX 65 C14 1 1.172786 0.540513 0.641069 10.50000 0.05556 0.08457 = 0.06889 0.03010 0.00632 0.00756 AFIX 43 H14 2 1.269733 0.542363 0.618249 10.50000 -1.20000 AFIX 65 C15 1 1.113017 0.426720 0.662834 10.50000 0.05716 0.08050 = 0.06399 0.02451 0.00149 0.00707 AFIX 43 H15 2 1.169975 0.352435 0.654577 10.50000 -1.20000 AFIX 65 C16 1 0.968118 0.423955 0.696940 10.50000 0.06109 0.07322 = 0.06775 0.02393 0.00605 0.00563 AFIX 43 H16 2 0.928129 0.347819 0.711503 10.50000 -1.20000 AFIX 0 C11 1 0.847412 0.754978 0.699798 10.50000 0.05795 0.05601 = 0.07455 0.02189 0.00842 -0.00037 AFIX 43 H11 2 0.888573 0.839913 0.705033 10.50000 -1.20000 AFIX 0 N3 5 0.713840 0.743780 0.704115 10.50000 0.05950 0.05512 = 0.07234 0.02269 0.01129 0.00074 C110 1 0.554596 0.225251 0.643324 10.50000 0.05259 0.05225 = 0.09768 0.03410 0.01422 0.01036 AFIX 23 H11A 2 0.531642 0.156855 0.681502 10.50000 -1.20000 H11B 2 0.657440 0.226066 0.624581 10.50000 -1.20000 AFIX 0 C107 1 0.388335 0.138974 0.274444 10.50000 0.05813 0.04148 = 0.08969 0.02107 0.01876 0.00286 AFIX 23 H10C 2 0.388491 0.043249 0.212261 10.50000 -1.20000 H10D 2 0.290860 0.164363 0.304017 10.50000 -1.20000 AFIX 0 C108 1 0.505603 0.179369 0.387478 10.50000 0.05475 0.05690 = 0.09546 0.02611 0.01682 0.01552 AFIX 23 H10E 2 0.572286 0.104889 0.365846 10.50000 -1.20000 H10F 2 0.560892 0.260858 0.388061 10.50000 -1.20000 AFIX 0 C109 1 0.457193 0.209462 0.526000 10.50000 0.05413 0.05735 = 0.09430 0.03036 0.01517 0.00495 AFIX 23 H10G 2 0.405776 0.294461 0.550984 10.50000 -1.20000 H10H 2 0.384368 0.136558 0.518604 10.50000 -1.20000 AFIX 0 N2 5 0.316014 0.662359 0.359174 10.50000 0.05542 0.05441 = 0.07509 0.02912 0.00792 0.01169 AFIX 66 N14 5 0.578614 0.396923 0.116544 10.50000 0.05162 0.05965 = 0.06389 0.01790 0.00093 0.00879 C101 1 0.651908 0.487026 0.069102 10.50000 0.06100 0.06686 = 0.06045 0.01590 -0.00503 -0.00169 AFIX 43 H101 2 0.619165 0.575378 0.087974 10.50000 -1.20000 AFIX 65 C102 1 0.774140 0.445077 -0.006547 10.50000 0.06578 0.08662 = 0.05535 0.02552 -0.00324 0.00246 AFIX 43 H102 2 0.823179 0.505363 -0.038289 10.50000 -1.20000 AFIX 65 C103 1 0.823079 0.313025 -0.034755 10.50000 0.06997 0.08473 = 0.07143 0.03208 0.01254 0.00954 AFIX 43 H103 2 0.904860 0.284959 -0.085369 10.50000 -1.20000 AFIX 65 C104 1 0.749785 0.222921 0.012687 10.50000 0.06222 0.07471 = 0.06971 0.02594 0.01476 0.01643 AFIX 43 H104 2 0.782529 0.134569 -0.006186 10.50000 -1.20000 AFIX 65 C105 1 0.627553 0.264868 0.088337 10.50000 0.05292 0.06052 = 0.05682 0.01584 0.00071 0.00709 AFIX 0 C106 1 0.552745 0.183921 0.149029 10.50000 0.05772 0.05256 = 0.07293 0.02229 0.00573 0.01403 AFIX 43 H106 2 0.574473 0.091410 0.123869 10.50000 -1.20000 AFIX 0 PART 1 CL1 4 0.804612 0.893425 0.141979 21.00000 0.16771 0.09438 = 0.13559 0.01947 0.05493 0.05889 O1 6 0.690440 0.902529 0.213420 21.00000 0.24067 0.27456 = 0.22125 0.07299 0.08985 0.08627 O2 6 0.876209 1.012223 0.193246 21.00000 0.28365 0.17057 = 0.22531 0.05896 -0.03681 0.00309 O3 6 0.890897 0.809372 0.179817 21.00000 0.20222 0.15587 = 0.21407 0.04572 0.03213 0.05250 O4 6 0.769049 0.816861 0.018221 21.00000 0.22083 0.24845 = 0.16317 0.03703 0.04989 -0.01715 SAME 0.02 0.04 Cl1 O1 O2 O3 O4 PART 2 CL1A 4 0.941386 0.965306 0.364655 -21.00000 0.13602 0.12257 = 0.16457 0.04303 0.02372 0.01201 O1A 6 0.946212 0.993200 0.496069 -21.00000 0.14463 0.13157 = 0.16689 0.04659 0.02246 0.01586 O3A 6 0.845190 1.051055 0.349935 -21.00000 0.17078 0.14828 = 0.19030 0.05637 0.02200 0.03281 O2A 6 1.071809 1.008730 0.347562 -21.00000 0.14274 0.14014 = 0.16623 0.05015 0.01723 0.00097 O4A 6 0.924196 0.829604 0.301935 -21.00000 0.16260 0.12945 = 0.18929 0.04401 0.02478 0.01029 HKLF 4 REM RgGp1.res in P-1 REM R1 = 0.0722 for 3156 Fo > 4sig(Fo) and 0.0853 for all 3966 data REM 422 parameters refined using 1124 restraints END WGHT 0.1450 1.4038 REM Highest difference peak 1.181, deepest hole -0.947, 1-sigma level 0.135 Q1 1 0.7971 0.9415 0.0724 11.00000 0.05 1.18 Q2 1 0.6828 -0.0203 0.0911 11.00000 0.05 1.12 ; _shelx_res_checksum 24046 _shelx_hkl_file ; -1 0 0 891.71 25.90 -1 0 0 820.22 25.80 -2 0 0 10.30 1.30 -2 0 0 10.00 1.10 -2 0 0 13.50 1.00 -3 0 0 65.39 3.00 -3 0 0 65.89 2.80 -3 0 0 67.19 2.80 -4 0 0 2457.35 77.89 -4 0 0 2684.83 77.69 -4 0 0 2561.84 77.59 -5 0 0 799.72 24.80 -5 0 0 764.92 25.30 -5 0 0 838.92 24.90 -5 0 0 758.82 25.40 -6 0 0 45.80 3.40 -6 0 0 49.99 2.90 -6 0 0 50.49 2.70 -6 0 0 42.10 3.10 -7 0 0 156.78 7.30 -7 0 0 166.38 6.40 -7 0 0 155.78 7.00 -7 0 0 167.68 6.70 -8 0 0 142.49 6.40 -8 0 0 150.38 6.90 -8 0 0 144.29 7.20 -8 0 0 144.69 6.40 -9 0 0 79.39 5.40 -9 0 0 76.09 4.60 -10 0 0 -2.90 1.50 -10 0 0 2.70 1.70 -11 0 0 7.80 2.50 -11 0 0 8.50 2.90 -11 1 0 0.10 1.70 -10 1 0 17.70 2.60 -10 1 0 16.50 3.20 -9 1 0 113.49 5.50 -9 1 0 118.29 6.50 -8 1 0 130.89 5.70 -8 1 0 125.29 7.00 -8 1 0 135.99 6.00 -8 1 0 140.29 6.70 -7 1 0 14.40 2.50 -7 1 0 18.60 2.60 -7 1 0 17.60 2.20 -7 1 0 15.40 1.80 -6 1 0 166.68 7.30 -6 1 0 190.08 6.90 -6 1 0 173.18 6.60 -5 1 0 631.04 20.30 -5 1 0 613.04 19.60 -5 1 0 611.04 19.80 -4 1 0 2422.76 70.89 -4 1 0 2359.06 70.09 -4 1 0 2191.88 70.99 -3 1 0 218.68 7.50 -3 1 0 214.38 7.20 -3 1 0 205.98 6.80 -2 1 0 186.68 6.10 -2 1 0 200.98 6.30 -1 1 0 2733.43 80.79 -1 1 0 2627.44 80.99 -1 1 0 2757.82 81.09 0 -1 0 2835.02 87.09 0 -1 0 2973.80 87.29 0 1 0 2931.71 87.09 -1 -1 0 168.08 5.70 1 1 0 181.38 5.60 -2 -1 0 1.20 0.50 -2 -1 0 1.80 0.80 -3 -1 0 1142.69 35.50 -3 -1 0 1102.89 35.00 -3 -1 0 1201.58 35.20 -4 -1 0 1195.28 35.80 -4 -1 0 1093.19 35.40 -4 -1 0 1132.99 35.20 -4 -1 0 1154.48 35.10 -5 -1 0 72.29 3.90 -5 -1 0 82.19 3.70 -5 -1 0 83.49 4.30 -5 -1 0 79.19 3.70 -6 -1 0 45.90 3.10 -6 -1 0 44.90 2.80 -6 -1 0 49.90 3.30 -6 -1 0 49.30 3.60 -7 -1 0 200.78 7.60 -7 -1 0 205.58 8.10 -7 -1 0 200.38 8.70 -7 -1 0 210.98 8.50 -8 -1 0 162.38 8.00 -8 -1 0 168.68 7.50 -9 -1 0 14.50 2.60 -9 -1 0 15.20 3.00 -10 -1 0 1.70 2.10 -10 -1 0 1.20 1.90 -11 -1 0 34.20 4.60 -11 -1 0 31.10 4.10 -11 2 0 4.40 2.00 -10 2 0 20.90 2.60 -10 2 0 29.40 4.00 -9 2 0 112.19 6.60 -9 2 0 112.79 5.30 -8 2 0 62.89 4.70 -8 2 0 65.89 4.00 -8 2 0 57.89 3.50 -8 2 0 58.49 4.20 -7 2 0 0.40 1.50 -7 2 0 0.70 1.80 -7 2 0 1.80 1.50 -7 2 0 0.70 1.10 -6 2 0 132.39 6.20 -6 2 0 125.89 5.60 -6 2 0 127.59 5.10 -6 2 0 132.19 5.70 -5 2 0 571.94 18.00 -5 2 0 567.34 18.40 -5 2 0 576.44 19.20 -4 2 0 1219.58 37.50 -4 2 0 1195.68 36.70 -4 2 0 1177.18 36.40 -3 2 0 5.80 0.70 -3 2 0 4.40 0.70 -3 2 0 4.30 1.10 -3 2 0 5.10 0.90 -2 2 0 883.51 26.30 -2 2 0 864.41 26.00 -2 2 0 840.02 26.80 1 -2 0 830.12 25.40 -1 2 0 823.72 25.20 0 -2 0 1076.29 32.10 0 -2 0 1085.09 32.50 0 2 0 1028.30 32.30 -1 -2 0 23.20 1.70 -1 -2 0 24.30 1.60 1 2 0 22.90 1.30 -2 -2 0 1433.96 44.10 2 2 0 1448.36 43.70 -3 -2 0 1769.82 53.69 -3 -2 0 1735.13 53.19 -4 -2 0 555.74 17.10 -4 -2 0 510.35 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322.97 12.50 -3 6 0 345.47 11.70 -3 6 0 332.87 12.60 2 -6 0 473.25 16.40 -2 6 0 440.16 16.00 -2 6 0 477.95 15.60 1 -6 0 40.50 2.00 1 -6 0 49.00 3.50 -1 6 0 41.60 3.00 -1 6 0 43.70 3.20 0 -6 0 195.88 8.60 0 -6 0 213.68 7.50 0 6 0 220.28 8.10 0 6 0 218.58 8.10 -1 -6 0 514.35 17.10 -1 -6 0 520.25 18.00 1 6 0 522.45 17.40 1 6 0 521.65 17.00 -2 -6 0 273.07 10.80 -2 -6 0 278.77 10.20 2 6 0 268.57 10.10 -3 -6 0 20.30 3.00 -3 -6 0 19.70 2.60 3 6 0 20.70 2.40 -4 -6 0 38.60 3.90 -4 -6 0 36.80 3.80 4 6 0 32.10 3.00 -5 -6 0 134.59 7.10 -5 -6 0 140.29 6.70 5 6 0 124.39 6.20 -6 -6 0 68.39 5.00 6 6 0 59.39 4.40 -7 -6 0 33.00 4.50 7 6 0 39.00 4.40 -8 -6 0 9.20 3.10 8 6 0 12.80 3.00 -9 -6 0 12.70 3.50 9 6 0 15.30 3.40 9 -7 0 8.40 2.70 -9 7 0 15.10 3.70 -9 7 0 10.60 2.10 8 -7 0 75.89 6.00 -8 7 0 83.39 6.40 -8 7 0 89.19 4.50 7 -7 0 190.08 9.60 -7 7 0 189.68 7.40 -7 7 0 184.88 9.70 6 -7 0 13.70 3.10 -6 7 0 13.80 2.90 -6 7 0 9.00 1.70 5 -7 0 61.99 5.00 -5 7 0 67.69 3.70 -5 7 0 68.39 5.30 4 -7 0 115.39 6.70 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45.20 5.40 -1 9 0 45.30 4.10 -1 9 0 32.10 3.90 0 -9 0 154.98 8.60 0 9 0 170.28 7.70 -1 -9 0 16.20 3.60 1 9 0 8.80 2.50 -2 -9 0 4.40 2.80 2 9 0 5.00 2.30 -3 -9 0 8.20 3.20 3 9 0 14.90 2.90 -4 -9 0 26.30 3.90 -4 -9 0 29.00 4.50 4 9 0 28.30 3.80 -5 -9 0 4.90 2.60 -5 -9 0 1.30 2.70 5 9 0 4.50 2.40 -6 -9 0 2.60 2.60 -6 -9 0 -5.70 2.30 6 9 0 -1.70 2.00 -7 -9 0 7.50 3.00 7 9 0 4.80 2.90 7 -10 0 4.30 3.20 6 -10 0 18.90 4.20 -6 10 0 14.50 3.60 -6 10 0 19.20 2.90 5 -10 0 17.90 4.30 -5 10 0 19.60 3.00 -5 10 0 16.50 3.60 4 -10 0 34.50 5.20 -4 10 0 25.70 3.30 -4 10 0 24.20 4.20 3 -10 0 1.90 2.80 -3 10 0 -0.20 2.00 -3 10 0 4.50 2.10 2 -10 0 23.80 4.30 -2 10 0 27.50 4.00 -2 10 0 25.90 3.40 1 -10 0 32.70 5.20 -1 10 0 39.50 4.20 0 -10 0 53.79 6.10 0 10 0 45.90 4.10 -1 -10 0 4.40 2.90 1 10 0 3.80 2.20 -2 -10 0 12.70 3.80 2 10 0 20.60 3.40 -3 -10 0 39.60 5.20 3 10 0 44.60 4.70 -4 -10 0 16.80 4.10 4 10 0 17.80 3.40 -5 -10 0 -0.80 2.80 5 10 0 4.80 2.50 5 -11 0 20.30 4.90 -5 11 0 18.10 3.20 -5 11 0 9.40 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8.20 3.40 -3 11 -1 24.20 3.50 -3 11 -1 25.50 4.30 3 -11 1 28.80 5.30 -4 11 -1 3.60 1.90 -4 11 -1 7.60 3.00 4 -11 1 3.90 3.00 -5 11 -1 3.90 1.90 -5 11 -1 5.30 2.80 5 -11 1 4.40 3.50 -6 11 -1 5.30 2.30 6 -11 1 2.70 3.20 6 10 -1 10.10 3.10 -6 -10 1 8.50 3.50 -6 -10 1 5.80 3.20 5 10 -1 16.00 3.40 -5 -10 1 11.20 3.30 -5 -10 1 13.10 3.70 4 10 -1 12.90 2.90 -4 -10 1 11.40 3.70 3 10 -1 8.90 2.60 -3 -10 1 4.70 3.00 2 10 -1 35.30 4.10 -2 -10 1 41.00 5.10 1 10 -1 76.79 5.30 -1 -10 1 70.99 6.30 0 10 -1 25.40 3.40 0 -10 1 27.40 4.60 -1 10 -1 21.60 3.10 1 -10 1 23.20 4.30 -2 10 -1 61.99 5.40 -2 10 -1 64.09 4.80 2 -10 1 71.09 6.30 -3 10 -1 70.79 4.90 -3 10 -1 68.59 5.70 3 -10 1 72.19 6.30 -4 10 -1 54.69 4.20 -4 10 -1 40.00 5.20 4 -10 1 55.99 5.90 -5 10 -1 1.20 2.20 -5 10 -1 0.90 1.70 5 -10 1 5.80 3.30 -6 10 -1 23.30 4.20 -6 10 -1 22.20 3.00 6 -10 1 30.60 5.20 -7 10 -1 15.50 3.90 -7 10 -1 15.70 2.50 7 -10 1 23.10 4.70 7 9 -1 4.40 2.70 -7 -9 1 9.60 3.60 6 9 -1 28.50 3.90 -6 -9 1 27.30 4.40 -6 -9 1 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274.37 10.10 -3 5 -5 0.10 1.00 -3 5 -5 3.40 1.50 -3 5 -5 0.90 0.90 3 -5 5 -0.20 1.50 -4 5 -5 249.38 8.60 -4 5 -5 234.98 10.00 -4 5 -5 255.17 8.70 4 -5 5 234.08 9.10 -5 5 -5 95.79 5.80 -5 5 -5 94.89 4.40 -5 5 -5 95.39 4.40 -6 5 -5 26.50 2.50 -6 5 -5 28.50 3.90 -7 5 -5 -0.40 1.90 -7 5 -5 -0.70 1.30 -8 5 -5 49.80 5.40 -8 5 -5 44.40 3.70 -9 5 -5 18.20 3.00 -9 5 -5 26.20 4.40 -10 5 -5 0.70 1.90 -10 5 -5 -1.10 2.80 -10 -4 5 -1.20 2.40 -10 -4 5 1.00 1.80 -9 -4 5 16.20 3.00 -9 -4 5 21.50 3.90 -8 -4 5 83.49 6.30 -8 -4 5 85.49 5.60 -7 -4 5 185.38 8.90 -7 -4 5 187.98 9.20 6 4 -5 0.60 1.10 -6 -4 5 2.00 2.10 -6 -4 5 1.90 2.00 5 4 -5 36.80 2.40 -5 -4 5 32.70 3.70 -5 -4 5 35.50 3.60 4 4 -5 931.91 28.80 -4 -4 5 914.81 30.00 -4 -4 5 912.61 29.90 3 4 -5 583.54 18.10 -3 -4 5 568.84 18.20 -3 -4 5 543.85 19.00 -3 -4 5 566.04 19.10 2 4 -5 15.70 1.70 2 4 -5 16.00 1.60 -2 -4 5 12.50 1.70 -2 -4 5 18.60 2.30 1 4 -5 47.60 2.60 1 4 -5 42.70 2.40 -1 -4 5 51.29 3.10 -1 -4 5 56.69 3.30 0 4 -5 554.14 17.60 0 4 -5 547.15 17.70 0 -4 5 560.74 18.30 0 -4 5 560.34 18.20 -1 4 -5 647.84 19.70 -1 4 -5 636.74 20.00 1 -4 5 610.54 20.60 1 -4 5 609.14 20.10 -2 4 -5 38.90 2.20 2 -4 5 37.10 2.50 2 -4 5 31.20 2.90 -3 4 -5 178.08 6.70 -3 4 -5 176.58 6.50 3 -4 5 193.58 8.10 3 -4 5 184.48 6.80 -4 4 -5 306.97 10.30 -4 4 -5 296.37 10.10 4 -4 5 290.77 10.20 -5 4 -5 108.69 4.60 -5 4 -5 95.19 5.90 -5 4 -5 99.69 4.70 -6 4 -5 20.30 2.50 -6 4 -5 20.00 2.30 -6 4 -5 22.20 3.50 -7 4 -5 -1.20 1.90 -7 4 -5 -1.30 1.30 -7 4 -5 1.20 1.50 -8 4 -5 79.79 4.80 -9 4 -5 23.70 3.20 -10 4 -5 3.50 1.80 -10 -3 5 0.20 2.80 -10 -3 5 4.60 2.10 -9 -3 5 21.40 4.00 -9 -3 5 25.90 3.30 -8 -3 5 51.29 4.10 -8 -3 5 57.79 5.30 -7 -3 5 62.89 4.40 -7 -3 5 56.29 5.30 6 3 -5 7.80 1.50 -6 -3 5 8.10 2.40 -6 -3 5 10.80 2.40 5 3 -5 342.27 11.50 -5 -3 5 335.37 13.00 -5 -3 5 351.96 13.10 -5 -3 5 347.77 11.90 4 3 -5 637.04 19.60 -4 -3 5 613.24 21.00 -4 -3 5 616.44 21.10 -4 -3 5 623.44 20.10 3 3 -5 162.18 5.60 3 3 -5 160.28 6.20 -3 -3 5 151.78 6.10 -3 -3 5 156.38 6.80 2 3 -5 46.40 2.30 2 3 -5 51.59 2.80 -2 -3 5 54.29 3.30 -2 -3 5 50.89 3.00 1 3 -5 380.86 12.80 1 3 -5 374.26 12.30 -1 -3 5 413.86 13.40 0 3 -5 817.92 25.40 0 3 -5 818.82 25.00 0 -3 5 817.62 26.10 0 -3 5 800.92 25.70 -1 3 -5 30.10 1.60 -1 3 -5 32.00 2.00 1 -3 5 29.50 2.70 1 -3 5 27.30 2.10 -2 3 -5 166.28 5.80 -2 3 -5 167.78 6.30 2 -3 5 169.48 6.10 2 -3 5 172.18 7.20 -3 3 -5 352.16 11.80 -3 3 -5 344.07 11.40 3 -3 5 344.37 12.90 3 -3 5 355.26 11.20 -4 3 -5 616.54 19.50 -4 3 -5 609.94 19.80 4 -3 5 610.44 21.30 -5 3 -5 90.09 4.10 -5 3 -5 83.09 4.30 5 -3 5 86.59 5.80 -6 3 -5 1.90 1.40 -6 3 -5 1.50 1.40 6 -3 5 -0.80 2.40 -7 3 -5 39.30 4.50 -7 3 -5 49.10 3.60 7 -3 5 49.50 5.40 -8 3 -5 62.49 5.00 -8 3 -5 72.59 4.50 8 -3 5 75.79 6.40 -9 3 -5 10.30 2.10 9 -3 5 8.10 3.30 -10 3 -5 -1.10 1.60 10 -3 5 1.50 2.70 -10 -2 5 20.50 3.20 -10 -2 5 35.50 5.20 -9 -2 5 42.30 3.70 -9 -2 5 36.30 5.00 -8 -2 5 61.49 5.90 -8 -2 5 65.79 4.40 -7 -2 5 1.70 2.10 -7 -2 5 0.40 1.30 -6 -2 5 154.48 7.10 -6 -2 5 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4 -6 7 15.30 3.40 -5 6 -7 87.19 4.40 5 -6 7 90.89 6.80 -6 6 -7 54.79 3.70 6 -6 7 52.99 6.00 -7 6 -7 2.00 1.60 7 -6 7 1.20 2.50 -8 6 -7 4.60 2.20 8 -6 7 6.80 3.30 -9 6 -7 10.10 2.80 9 -6 7 16.50 4.00 -9 -5 7 5.30 3.00 -9 -5 7 1.00 2.10 -8 -5 7 30.20 4.10 -8 -5 7 31.60 4.80 -7 -5 7 97.59 6.60 -7 -5 7 91.79 6.30 -6 -5 7 2.00 2.20 5 5 -7 6.50 1.70 -5 -5 7 5.40 2.60 4 5 -7 150.48 6.60 -4 -5 7 144.39 7.50 3 5 -7 204.48 8.00 3 5 -7 196.48 7.30 -3 -5 7 195.28 8.80 -3 -5 7 202.18 8.10 2 5 -7 42.60 3.00 2 5 -7 42.20 2.50 -2 -5 7 38.70 3.80 -2 -5 7 41.10 3.40 1 5 -7 2.30 1.20 1 5 -7 1.70 1.10 -1 -5 7 3.10 1.90 0 5 -7 209.68 7.90 0 5 -7 201.08 7.30 0 -5 7 218.38 8.50 0 -5 7 193.68 8.70 -1 5 -7 208.48 7.80 -1 5 -7 203.58 7.30 1 -5 7 199.38 8.20 1 -5 7 200.48 8.90 -2 5 -7 110.89 4.60 -2 5 -7 117.99 5.20 2 -5 7 116.89 6.50 2 -5 7 104.59 5.30 -3 5 -7 10.40 1.60 -3 5 -7 5.70 2.10 3 -5 7 6.80 2.70 -4 5 -7 28.70 2.60 4 -5 7 30.70 4.30 -5 5 -7 106.99 4.90 -5 5 -7 99.19 5.20 5 -5 7 108.09 7.30 -6 5 -7 8.50 2.00 -6 5 -7 9.60 2.00 6 -5 7 9.20 3.50 -7 5 -7 -0.70 1.60 7 -5 7 -0.40 2.50 -8 5 -7 7.10 2.40 8 -5 7 7.10 3.30 -9 5 -7 10.50 2.60 9 -5 7 13.10 3.80 -9 -4 7 13.20 3.50 -9 -4 7 12.10 2.80 -8 -4 7 74.19 5.30 -8 -4 7 75.29 6.30 -7 -4 7 67.89 5.00 6 4 -7 -1.10 1.10 -6 -4 7 0.00 1.70 5 4 -7 0.20 1.10 -5 -4 7 -2.70 1.90 4 4 -7 163.78 7.10 -4 -4 7 164.88 7.10 -4 -4 7 167.08 8.10 3 4 -7 280.57 10.20 -3 -4 7 277.07 10.40 -3 -4 7 263.97 11.10 2 4 -7 13.20 1.40 2 4 -7 12.50 1.80 -2 -4 7 10.20 2.40 1 4 -7 37.00 2.70 1 4 -7 37.20 2.10 -1 -4 7 39.70 3.60 -1 -4 7 35.40 3.50 0 4 -7 187.18 7.20 0 4 -7 184.48 6.40 0 -4 7 185.88 8.20 0 -4 7 178.28 7.60 -1 4 -7 156.88 6.20 -1 4 -7 151.18 5.40 1 -4 7 149.19 6.40 1 -4 7 146.09 7.30 -2 4 -7 10.60 1.40 -2 4 -7 10.70 1.90 2 -4 7 8.50 2.50 2 -4 7 7.40 1.60 -3 4 -7 21.30 2.40 -3 4 -7 21.70 2.00 3 -4 7 23.50 3.50 -4 4 -7 119.29 5.20 -4 4 -7 115.49 5.70 4 -4 7 134.49 7.70 -5 4 -7 62.59 3.70 -5 4 -7 68.39 4.20 5 -4 7 66.49 6.20 -6 4 -7 16.90 2.50 -6 4 -7 11.50 2.20 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13.50 3.60 3 8 -9 0.60 1.30 -3 -8 9 2.00 2.60 2 8 -9 27.50 3.20 -2 -8 9 32.10 4.50 1 8 -9 62.09 4.10 1 8 -9 65.79 4.00 -1 -8 9 64.19 5.60 0 8 -9 12.80 2.10 0 8 -9 17.80 2.40 0 -8 9 14.40 3.40 -1 8 -9 2.70 1.60 -1 8 -9 2.50 1.10 1 -8 9 1.80 2.30 1 -8 9 5.40 2.70 -2 8 -9 5.30 1.80 2 -8 9 4.60 2.70 -3 8 -9 8.30 1.90 3 -8 9 8.00 3.00 -4 8 -9 1.00 1.60 4 -8 9 7.50 3.00 -5 8 -9 4.00 1.90 5 -8 9 2.60 3.00 -6 8 -9 9.40 2.30 6 -8 9 12.10 3.80 -7 8 -9 3.60 2.20 7 -8 9 1.00 3.10 7 7 -9 16.80 2.90 -7 -7 9 12.60 3.70 6 7 -9 37.90 4.20 -6 -7 9 36.00 5.30 5 7 -9 14.50 2.60 -5 -7 9 16.50 3.60 4 7 -9 15.10 2.60 -4 -7 9 10.20 3.20 3 7 -9 7.40 2.00 -3 -7 9 9.50 2.90 2 7 -9 43.50 3.50 -2 -7 9 33.10 4.40 1 7 -9 17.80 2.60 -1 -7 9 20.60 3.40 -1 -7 9 16.30 3.50 0 7 -9 0.50 1.40 0 7 -9 0.80 1.30 0 -7 9 -0.30 2.20 0 -7 9 1.20 2.30 -1 7 -9 17.00 2.40 -1 7 -9 13.70 2.00 1 -7 9 14.00 3.30 1 -7 9 11.90 2.80 -2 7 -9 16.90 2.20 -2 7 -9 12.10 2.30 2 -7 9 17.60 3.60 -3 7 -9 27.00 2.60 -3 7 -9 27.10 3.10 3 -7 9 28.50 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2.60 -6 -5 9 13.80 3.20 5 5 -9 11.30 2.20 -5 -5 9 16.10 3.20 4 5 -9 57.69 4.00 -4 -5 9 53.39 5.20 3 5 -9 52.79 3.80 -3 -5 9 51.39 5.00 -3 -5 9 48.40 4.50 2 5 -9 38.90 3.30 -2 -5 9 34.00 4.30 1 5 -9 2.50 1.50 -1 -5 9 3.40 2.40 -1 -5 9 4.10 2.60 0 5 -9 64.39 4.20 0 -5 9 70.59 5.60 0 -5 9 65.59 5.10 -1 5 -9 77.69 3.50 -1 5 -9 76.69 4.60 1 -5 9 74.99 6.20 -2 5 -9 4.40 1.70 -2 5 -9 2.30 1.20 2 -5 9 0.10 2.60 -3 5 -9 3.20 1.70 -3 5 -9 6.20 1.50 3 -5 9 1.70 2.80 -4 5 -9 10.50 2.40 -4 5 -9 10.00 1.90 4 -5 9 12.00 3.60 -5 5 -9 32.80 3.50 -5 5 -9 33.50 3.30 5 -5 9 20.60 4.50 -6 5 -9 3.40 1.90 -6 5 -9 4.60 2.10 6 -5 9 3.10 3.20 -7 5 -9 3.20 2.10 7 -5 9 3.60 3.60 -8 5 -9 0.80 2.00 8 -5 9 -2.60 2.90 8 4 -9 25.40 3.70 -8 -4 9 22.80 3.80 7 4 -9 18.90 3.10 -7 -4 9 17.10 3.20 6 4 -9 2.10 1.50 -6 -4 9 4.50 2.30 5 4 -9 12.50 2.30 -5 -4 9 15.10 3.10 4 4 -9 68.59 4.40 -4 -4 9 77.29 5.40 -4 -4 9 66.69 5.20 3 4 -9 62.39 4.10 -3 -4 9 56.59 4.80 -3 -4 9 57.99 4.80 2 4 -9 5.30 1.70 -2 -4 9 2.90 2.20 -2 -4 9 2.40 2.30 1 4 -9 -0.60 1.30 -1 -4 9 -0.30 2.10 -1 -4 9 -1.00 1.60 0 4 -9 115.29 5.80 0 -4 9 116.29 5.90 0 -4 9 114.89 7.10 -1 4 -9 67.69 4.30 1 -4 9 69.09 5.90 -2 4 -9 -1.10 1.50 -2 4 -9 3.20 1.40 2 -4 9 -0.40 2.50 -3 4 -9 7.10 2.00 -3 4 -9 4.20 1.50 3 -4 9 3.90 3.00 -4 4 -9 20.20 3.10 -4 4 -9 21.30 2.50 4 -4 9 15.00 3.60 -5 4 -9 26.00 3.30 -5 4 -9 23.60 2.90 5 -4 9 27.20 4.70 -6 4 -9 2.40 1.80 -6 4 -9 -1.00 1.70 6 -4 9 4.90 3.40 -7 4 -9 -0.50 1.50 -7 4 -9 1.00 1.90 7 -4 9 -2.90 3.00 -8 4 -9 3.40 2.50 -8 4 -9 1.40 1.80 8 -4 9 -1.60 3.10 8 3 -9 24.60 3.50 -8 -3 9 25.80 3.70 7 3 -9 4.10 1.90 -7 -3 9 4.80 2.40 6 3 -9 0.20 1.40 -6 -3 9 0.10 1.90 5 3 -9 43.40 3.70 -5 -3 9 48.40 4.40 4 3 -9 182.88 8.00 -4 -3 9 184.38 8.70 -4 -3 9 178.88 8.50 3 3 -9 81.59 4.70 -3 -3 9 80.69 5.70 -3 -3 9 76.99 5.10 2 3 -9 3.30 1.50 -2 -3 9 4.90 2.10 -2 -3 9 3.90 2.50 1 3 -9 5.70 1.80 -1 -3 9 7.30 2.60 -1 -3 9 4.90 2.00 0 3 -9 87.79 4.90 0 -3 9 87.39 6.30 0 -3 9 88.99 4.50 -1 3 -9 127.39 6.30 1 -3 9 135.99 7.90 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3.20 2.10 2 4 -12 11.30 2.60 -2 -4 12 16.80 3.70 1 4 -12 1.10 1.80 -1 -4 12 -0.90 2.60 0 4 -12 5.50 2.20 0 -4 12 1.10 2.90 -1 4 -12 0.50 1.80 1 -4 12 2.20 2.90 -2 4 -12 6.00 2.30 2 -4 12 4.60 3.30 -3 4 -12 5.40 2.50 3 -4 12 3.20 3.20 -4 4 -12 1.80 2.20 4 -4 12 -0.80 3.10 -5 4 -12 3.10 2.50 5 -4 12 0.30 3.40 5 3 -12 4.70 2.40 -5 -3 12 2.20 2.50 -5 -3 12 -2.00 2.50 4 3 -12 2.40 2.00 -4 -3 12 2.10 2.50 -4 -3 12 0.60 2.30 3 3 -12 11.70 2.90 -3 -3 12 12.10 2.90 -3 -3 12 9.10 3.40 2 3 -12 12.80 2.80 -2 -3 12 17.50 3.80 1 3 -12 3.90 2.20 -1 -3 12 4.80 3.20 0 3 -12 -1.60 1.60 0 -3 12 0.10 3.00 -1 3 -12 1.70 1.80 1 -3 12 2.30 2.90 -2 3 -12 2.30 2.10 2 -3 12 3.30 3.20 -3 3 -12 0.10 1.90 3 -3 12 5.00 3.30 -4 3 -12 2.30 2.20 4 -3 12 0.10 3.10 5 2 -12 0.70 1.90 -5 -2 12 2.10 2.90 -5 -2 12 0.40 2.30 4 2 -12 2.40 2.10 -4 -2 12 -0.40 2.50 -4 -2 12 3.80 2.40 3 2 -12 2.60 2.10 -3 -2 12 2.60 2.50 -3 -2 12 3.80 2.20 2 2 -12 10.80 2.70 -2 -2 12 8.70 3.30 1 2 -12 0.20 2.00 -1 -2 12 1.80 2.60 0 2 -12 -1.10 1.90 0 -2 12 -3.80 2.30 -1 2 -12 5.80 2.40 1 -2 12 2.80 3.20 -2 2 -12 -1.60 1.90 2 -2 12 -1.30 2.70 -3 2 -12 1.80 2.20 3 -2 12 3.80 3.20 -4 2 -12 -1.60 1.90 4 -2 12 4.50 3.60 4 1 -12 -0.10 1.80 -4 -1 12 0.60 2.80 -4 -1 12 3.80 2.50 3 1 -12 2.30 2.30 -3 -1 12 4.30 3.10 -3 -1 12 5.00 2.60 2 1 -12 -0.20 1.90 -2 -1 12 5.70 3.20 1 1 -12 -3.30 1.90 -1 -1 12 -2.50 2.50 0 1 -12 1.10 2.00 0 -1 12 1.10 2.70 -1 1 -12 1.50 2.30 1 -1 12 1.20 2.90 -2 1 -12 3.90 2.40 2 -1 12 0.90 3.10 -3 1 -12 -0.10 2.20 3 -1 12 2.80 3.20 3 0 -12 3.20 2.20 -3 0 12 3.00 2.90 2 0 -12 -0.40 2.00 -2 0 12 0.40 2.90 1 0 -12 3.00 2.30 -1 0 12 3.90 2.80 0 0 -12 2.20 2.50 0 0 12 -1.00 2.40 -1 0 -12 -0.50 2.20 1 0 12 0.20 2.60 -2 0 -12 0.10 2.30 2 0 12 -3.70 2.80 -3 0 -12 2.90 2.50 3 0 12 0.10 3.40 2 -1 -12 -1.40 2.00 -2 1 12 -4.70 2.40 1 -1 -12 -2.00 2.10 -1 1 12 1.80 3.10 0 -1 -12 -0.80 2.20 0 1 12 3.30 3.10 -1 -1 -12 0.90 2.40 1 1 12 1.10 3.10 1 8 -13 2.40 2.20 0 8 -13 1.60 2.10 0 -8 13 4.00 3.10 -1 8 -13 2.60 2.20 1 -8 13 5.30 3.60 2 7 -13 5.60 2.40 1 7 -13 1.90 2.00 -1 -7 13 4.10 3.10 0 7 -13 1.30 2.00 0 -7 13 4.00 3.30 -1 7 -13 0.80 2.10 1 -7 13 0.80 3.40 -2 7 -13 8.50 2.70 2 -7 13 -2.90 2.90 3 6 -13 7.90 2.50 -3 -6 13 7.00 3.10 2 6 -13 9.00 2.50 -2 -6 13 6.40 3.10 1 6 -13 4.40 2.20 -1 -6 13 -2.30 2.70 0 6 -13 3.10 2.20 0 -6 13 0.70 2.90 -1 6 -13 1.60 2.10 1 -6 13 -3.20 2.70 -2 6 -13 2.30 2.20 2 -6 13 -1.10 3.30 3 5 -13 9.20 2.90 -3 -5 13 4.30 2.90 2 5 -13 -0.20 1.80 -2 -5 13 0.40 2.70 1 5 -13 1.60 1.90 -1 -5 13 -2.30 2.70 0 5 -13 3.30 2.20 0 -5 13 1.20 3.00 -1 5 -13 3.10 2.40 1 -5 13 -0.70 2.90 -2 5 -13 -1.60 2.10 2 -5 13 -1.10 3.20 -3 5 -13 3.50 2.30 3 -5 13 -3.10 3.10 3 4 -13 4.90 2.50 -3 -4 13 0.90 2.70 2 4 -13 2.90 2.30 -2 -4 13 2.20 2.90 1 4 -13 0.80 2.00 -1 -4 13 -5.70 2.60 0 4 -13 1.10 1.90 0 -4 13 -0.40 3.00 -1 4 -13 2.90 2.00 1 -4 13 -1.20 3.00 -2 4 -13 0.50 2.10 2 -4 13 -1.70 2.80 -3 4 -13 0.00 2.00 3 -4 13 -3.90 2.90 3 3 -13 5.90 2.50 -3 -3 13 5.90 3.50 2 3 -13 4.00 2.30 -2 -3 13 1.60 2.90 1 3 -13 1.40 2.20 -1 -3 13 2.90 3.00 0 3 -13 -2.60 1.90 0 -3 13 0.60 3.00 -1 3 -13 4.00 2.30 1 -3 13 -1.10 3.00 -2 3 -13 3.20 2.40 2 -3 13 1.10 3.00 2 2 -13 1.60 2.30 -2 -2 13 1.90 3.00 1 2 -13 9.70 3.10 -1 -2 13 9.50 3.70 0 2 -13 4.50 2.50 0 -2 13 4.40 3.30 -1 2 -13 -0.20 2.30 1 -2 13 -2.20 2.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 87391 _olex2_submission_special_instructions 'No special instructions were received'