#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 10 _journal_issue 4 _journal_year 2019 _journal_page_first 409 _journal_page_last 416 #=============================================================================== data_2967 _audit_creation_method SHELXL-2014/6 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C21 H24 N2 O3' _chemical_formula_weight 352.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.3949(5) _cell_length_b 13.5009(10) _cell_length_c 22.461(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1939.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.207 _exptl_crystal_F_000 752 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 0.652 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 7694 _diffrn_reflns_av_unetI/netI 0.1337 _diffrn_reflns_av_R_equivalents 0.0798 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.820 _diffrn_reflns_theta_max 76.147 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_point_group_measured_fraction_full 0.977 _reflns_number_total 3813 _reflns_number_gt 1282 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.656 _reflns_Friedel_fraction_max 0.888 _reflns_Friedel_fraction_full 0.947 _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-2014/6 (Sheldrick, 2014)' _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^)+(0.0177P)^2^] 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 SHELXL _refine_ls_extinction_coef 0.0019(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Flack x determined using 299 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.1(4) _chemical_absolute_configuration ? _refine_ls_number_reflns 3813 _refine_ls_number_parameters 241 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1969 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1674 _refine_ls_wR_factor_gt 0.0994 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.001 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 O3 O -0.1862(10) -0.1093(4) -0.2148(3) 0.0850(19) Uani 1 1 d D . . . . O2 O -0.2527(14) -0.1948(5) -0.3415(4) 0.128(3) Uani 1 1 d . . . . . N1 N -0.4962(11) -0.5168(5) -0.3528(4) 0.093(2) Uani 1 1 d . . . . . H1A H -0.5934 -0.5528 -0.3376 0.111 Uiso 1 1 calc R U . . . O1 O -0.5337(11) -0.2411(4) -0.2894(4) 0.116(3) Uani 1 1 d . . . . . C22 C -0.3413(19) -0.2388(7) -0.2972(6) 0.104(4) Uani 1 1 d . . . . . N4 N -0.0690(10) -0.4595(5) -0.2456(4) 0.078(2) Uani 1 1 d . . . . . C3 C -0.2899(11) -0.4882(6) -0.2595(4) 0.079(3) Uani 1 1 d . . . . . H3A H -0.3109 -0.5571 -0.2473 0.094 Uiso 1 1 calc R U . . . C16 C -0.1923(12) -0.2820(5) -0.2504(4) 0.067(2) Uani 1 1 d . . . . . C20 C -0.1749(19) -0.3701(7) -0.1546(5) 0.103(3) Uani 1 1 d . . . . . C2 C -0.3218(14) -0.4814(6) -0.3237(5) 0.080(3) Uani 1 1 d . . . . . C15 C -0.3184(13) -0.3300(6) -0.1997(4) 0.080(3) Uani 1 1 d . . . . . H15A H -0.4134 -0.2816 -0.1817 0.096 Uiso 1 1 calc R U . . . C5 C -0.0265(12) -0.3603(5) -0.2737(4) 0.079(3) Uani 1 1 d . . . . . H5A H 0.1111 -0.3386 -0.2596 0.095 Uiso 1 1 calc R U . . . C8 C -0.2991(17) -0.4291(7) -0.4182(6) 0.095(3) Uani 1 1 d . . . . . C13 C -0.4858(19) -0.4832(8) -0.4117(5) 0.100(3) Uani 1 1 d . . . . . C14 C -0.4426(11) -0.4211(5) -0.2228(4) 0.086(3) Uani 1 1 d . . . . . H14A H -0.5576 -0.3995 -0.2478 0.103 Uiso 1 1 calc R U . . . H14B H -0.4997 -0.4581 -0.1895 0.103 Uiso 1 1 calc R U . . . C7 C -0.1990(13) -0.4281(6) -0.3620(5) 0.076(2) Uani 1 1 d . . . . . C9 C -0.265(2) -0.3839(9) -0.4736(6) 0.128(5) Uani 1 1 d . . . . . H9A H -0.1460 -0.3455 -0.4800 0.154 Uiso 1 1 calc R U . . . C12 C -0.634(2) -0.4995(9) -0.4562(7) 0.136(5) Uani 1 1 d . . . . . H12A H -0.7523 -0.5383 -0.4506 0.164 Uiso 1 1 calc R U . . . C6 C -0.0097(12) -0.3748(6) -0.3404(4) 0.083(3) Uani 1 1 d . . . . . H6A H 0.0013 -0.3110 -0.3600 0.099 Uiso 1 1 calc R U . . . H6B H 0.1146 -0.4129 -0.3497 0.099 Uiso 1 1 calc R U . . . C21 C -0.0423(15) -0.4521(7) -0.1802(4) 0.095(3) Uani 1 1 d . . . . . H21A H 0.1036 -0.4395 -0.1711 0.115 Uiso 1 1 calc R U . . . H21B H -0.0812 -0.5145 -0.1619 0.115 Uiso 1 1 calc R U . . . C23 C -0.460(2) -0.1745(8) -0.3827(5) 0.216(8) Uani 1 1 d . . . . . H23A H -0.4331 -0.1955 -0.4228 0.324 Uiso 1 1 calc R U . . . H23B H -0.4924 -0.1050 -0.3825 0.324 Uiso 1 1 calc R U . . . H23C H -0.5766 -0.2110 -0.3670 0.324 Uiso 1 1 calc R U . . . C10 C -0.412(3) -0.3975(13) -0.5188(7) 0.159(7) Uani 1 1 d . . . . . H10A H -0.3884 -0.3686 -0.5558 0.191 Uiso 1 1 calc R U . . . C11 C -0.588(3) -0.4520(12) -0.5101(8) 0.166(7) Uani 1 1 d . . . . . H11A H -0.6820 -0.4580 -0.5414 0.199 Uiso 1 1 calc R U . . . C17 C -0.0608(12) -0.1933(5) -0.2287(4) 0.084(3) Uani 1 1 d D . . . . H17A H 0.0172 -0.2128 -0.1935 0.101 Uiso 1 1 calc R U . . . H17B H 0.0391 -0.1754 -0.2593 0.101 Uiso 1 1 calc R U . . . C19 C -0.158(3) -0.3442(9) -0.0989(6) 0.185(7) Uani 1 1 d . . . . . H19A H -0.0580 -0.3774 -0.0764 0.222 Uiso 1 1 calc R U . . . C18 C -0.287(3) -0.2646(9) -0.0663(6) 0.287(12) Uani 1 1 d . . . . . H18A H -0.3148 -0.2861 -0.0263 0.430 Uiso 1 1 calc R U . . . H18B H -0.4163 -0.2542 -0.0869 0.430 Uiso 1 1 calc R U . . . H18C H -0.2090 -0.2037 -0.0652 0.430 Uiso 1 1 calc R U . . . H2 H -0.18(2) -0.062(7) -0.235(6) 0.344 Uiso 1 1 d D 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 O3 0.072(4) 0.051(3) 0.132(5) -0.012(3) 0.020(4) 0.005(3) O2 0.181(9) 0.094(6) 0.109(6) 0.022(5) 0.022(6) 0.055(6) N1 0.066(5) 0.066(5) 0.146(8) -0.005(5) 0.009(5) -0.009(4) O1 0.084(5) 0.068(4) 0.195(8) 0.010(5) -0.033(6) 0.017(4) C22 0.115(10) 0.054(6) 0.143(11) -0.024(7) -0.028(9) 0.040(7) N4 0.057(4) 0.048(4) 0.128(7) 0.017(4) 0.014(4) 0.009(3) C3 0.050(4) 0.046(4) 0.141(9) 0.007(5) 0.014(6) -0.001(4) C16 0.050(4) 0.046(4) 0.105(7) 0.006(4) 0.006(5) 0.000(4) C20 0.135(10) 0.064(7) 0.111(8) 0.010(6) 0.002(8) 0.010(7) C2 0.060(5) 0.060(5) 0.120(8) 0.006(6) 0.009(6) 0.003(5) C15 0.066(5) 0.048(4) 0.127(8) -0.005(5) 0.018(6) 0.006(5) C5 0.049(5) 0.049(4) 0.139(8) 0.010(5) 0.011(5) -0.001(4) C8 0.083(7) 0.078(7) 0.124(9) -0.007(7) 0.013(8) 0.005(7) C13 0.098(8) 0.082(7) 0.119(9) -0.024(7) 0.012(8) 0.002(7) C14 0.055(5) 0.052(4) 0.150(9) 0.002(5) 0.034(6) -0.009(4) C7 0.065(5) 0.047(4) 0.116(8) 0.001(5) 0.009(6) 0.003(5) C9 0.144(13) 0.111(10) 0.129(11) -0.008(9) 0.036(9) 0.023(10) C12 0.137(12) 0.114(11) 0.158(13) -0.047(11) -0.013(12) 0.024(9) C6 0.073(6) 0.051(5) 0.125(8) 0.008(5) 0.021(6) 0.000(5) C21 0.073(6) 0.078(7) 0.136(9) 0.020(7) 0.003(6) 0.008(6) C23 0.35(2) 0.164(12) 0.133(11) 0.025(9) -0.097(14) 0.116(16) C10 0.190(18) 0.173(18) 0.113(12) -0.013(12) 0.019(13) 0.040(15) C11 0.173(17) 0.18(2) 0.147(14) -0.051(14) -0.026(15) 0.033(14) C17 0.058(5) 0.057(5) 0.136(9) -0.006(5) 0.016(6) 0.004(5) C19 0.30(2) 0.129(12) 0.129(12) -0.005(10) -0.038(13) 0.092(13) C18 0.54(3) 0.192(14) 0.130(13) -0.008(11) 0.029(18) 0.201(19) _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 O3 C17 1.424(8) . ? O3 H2 0.79(9) . ? O2 C22 1.289(13) . ? O2 C23 1.642(12) . ? N1 C2 1.377(10) . ? N1 C13 1.400(12) . ? N1 H1A 0.8600 . ? O1 C22 1.243(12) . ? C22 C16 1.534(13) . ? N4 C21 1.481(10) . ? N4 C3 1.498(9) . ? N4 C5 1.504(8) . ? C3 C2 1.459(11) . ? C3 C14 1.566(10) . ? C3 H3A 0.9800 . ? C16 C15 1.539(10) . ? C16 C17 1.543(9) . ? C16 C5 1.586(9) . ? C20 C19 1.305(14) . ? C20 C15 1.469(12) . ? C20 C21 1.508(12) . ? C2 C7 1.370(11) . ? C15 C14 1.554(9) . ? C15 H15A 0.9800 . ? C5 C6 1.514(10) . ? C5 H5A 0.9800 . ? C8 C9 1.403(13) . ? C8 C13 1.408(13) . ? C8 C7 1.415(12) . ? C13 C12 1.393(14) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C7 C6 1.489(10) . ? C9 C10 1.397(16) . ? C9 H9A 0.9300 . ? C12 C11 1.403(18) . ? C12 H12A 0.9300 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C10 C11 1.359(18) . ? C10 H10A 0.9300 . ? C11 H11A 0.9300 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C19 C18 1.539(15) . ? C19 H19A 0.9300 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? 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 C17 O3 H2 121(10) . . ? C22 O2 C23 99.0(9) . . ? C2 N1 C13 107.3(8) . . ? C2 N1 H1A 126.3 . . ? C13 N1 H1A 126.3 . . ? O1 C22 O2 123.8(12) . . ? O1 C22 C16 120.5(12) . . ? O2 C22 C16 115.5(11) . . ? C21 N4 C3 109.5(7) . . ? C21 N4 C5 109.6(7) . . ? C3 N4 C5 108.2(7) . . ? C2 C3 N4 108.8(8) . . ? C2 C3 C14 113.4(7) . . ? N4 C3 C14 109.2(7) . . ? C2 C3 H3A 108.4 . . ? N4 C3 H3A 108.4 . . ? C14 C3 H3A 108.4 . . ? C22 C16 C15 110.0(8) . . ? C22 C16 C17 105.1(7) . . ? C15 C16 C17 112.2(7) . . ? C22 C16 C5 116.3(8) . . ? C15 C16 C5 108.3(6) . . ? C17 C16 C5 104.9(6) . . ? C19 C20 C15 127.9(12) . . ? C19 C20 C21 121.0(12) . . ? C15 C20 C21 111.0(9) . . ? C7 C2 N1 110.4(9) . . ? C7 C2 C3 125.0(9) . . ? N1 C2 C3 124.1(9) . . ? C20 C15 C16 109.7(8) . . ? C20 C15 C14 105.0(7) . . ? C16 C15 C14 110.7(7) . . ? C20 C15 H15A 110.4 . . ? C16 C15 H15A 110.4 . . ? C14 C15 H15A 110.4 . . ? N4 C5 C6 108.2(7) . . ? N4 C5 C16 109.5(6) . . ? C6 C5 C16 117.3(7) . . ? N4 C5 H5A 107.1 . . ? C6 C5 H5A 107.1 . . ? C16 C5 H5A 107.1 . . ? C9 C8 C13 116.8(12) . . ? C9 C8 C7 135.7(12) . . ? C13 C8 C7 107.2(11) . . ? C12 C13 N1 126.5(13) . . ? C12 C13 C8 125.7(13) . . ? N1 C13 C8 107.8(11) . . ? C15 C14 C3 108.3(6) . . ? C15 C14 H14A 110.0 . . ? C3 C14 H14A 110.0 . . ? C15 C14 H14B 110.0 . . ? C3 C14 H14B 110.0 . . ? H14A C14 H14B 108.4 . . ? C2 C7 C8 107.2(9) . . ? C2 C7 C6 121.0(10) . . ? C8 C7 C6 131.6(9) . . ? C10 C9 C8 118.8(14) . . ? C10 C9 H9A 120.6 . . ? C8 C9 H9A 120.6 . . ? C13 C12 C11 113.9(16) . . ? C13 C12 H12A 123.1 . . ? C11 C12 H12A 123.1 . . ? C7 C6 C5 109.1(7) . . ? C7 C6 H6A 109.9 . . ? C5 C6 H6A 109.9 . . ? C7 C6 H6B 109.9 . . ? C5 C6 H6B 109.9 . . ? H6A C6 H6B 108.3 . . ? N4 C21 C20 111.2(8) . . ? N4 C21 H21A 109.4 . . ? C20 C21 H21A 109.4 . . ? N4 C21 H21B 109.4 . . ? C20 C21 H21B 109.4 . . ? H21A C21 H21B 108.0 . . ? O2 C23 H23A 109.5 . . ? O2 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? O2 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C11 C10 C9 121.6(19) . . ? C11 C10 H10A 119.2 . . ? C9 C10 H10A 119.2 . . ? C10 C11 C12 123(2) . . ? C10 C11 H11A 118.5 . . ? C12 C11 H11A 118.5 . . ? O3 C17 C16 112.4(6) . . ? O3 C17 H17A 109.1 . . ? C16 C17 H17A 109.1 . . ? O3 C17 H17B 109.1 . . ? C16 C17 H17B 109.1 . . ? H17A C17 H17B 107.9 . . ? C20 C19 C18 126.8(14) . . ? C20 C19 H19A 116.6 . . ? C18 C19 H19A 116.6 . . ? C19 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C19 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? _refine_diff_density_max 0.173 _refine_diff_density_min -0.149 _refine_diff_density_rms 0.036 _shelxl_version_number 2014/6 _shelx_res_file ; TITL e2967_ervamidin_a.res in P2(1)2(1)2(1) REM Old TITL e2967_Ervamidin in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1): R1 0.477, Rweak 0.301, Alpha 0.039 REM 0.193 for 9 systematic absences, Orientation as input REM Flack x = 0.345 ( 1.445 ) from 39 Parsons' quotients REM Formula found by SHELXT: C16 N2 O5 CELL 1.54184 6.394873 13.500873 22.460781 90 90 90 ZERR 4 0.000463 0.000958 0.002557 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O UNIT 84 96 8 12 acta dfix 1.0 0.1 O3 H2 dfix 2.0 0.1 C17 H2 L.S. 6 PLAN 20 BOND $H list 4 fmap 2 WGHT 0.017700 EXTI 0.001878 FVAR 6.70319 O3 4 -0.186219 -0.109259 -0.214751 11.00000 0.07227 0.05068 = 0.13214 -0.01158 0.02019 0.00529 O2 4 -0.252658 -0.194815 -0.341470 11.00000 0.18101 0.09375 = 0.10936 0.02214 0.02201 0.05501 N1 3 -0.496159 -0.516755 -0.352781 11.00000 0.06631 0.06589 = 0.14561 -0.00494 0.00943 -0.00949 AFIX 43 H1A 2 -0.593383 -0.552755 -0.337563 11.00000 -1.20000 AFIX 0 O1 4 -0.533660 -0.241104 -0.289374 11.00000 0.08406 0.06815 = 0.19463 0.01036 -0.03264 0.01697 C22 1 -0.341345 -0.238780 -0.297239 11.00000 0.11498 0.05361 = 0.14338 -0.02411 -0.02751 0.03978 N4 3 -0.068983 -0.459469 -0.245578 11.00000 0.05661 0.04844 = 0.12820 0.01705 0.01446 0.00910 C3 1 -0.289911 -0.488154 -0.259518 11.00000 0.04989 0.04583 = 0.14053 0.00665 0.01443 -0.00141 AFIX 13 H3A 2 -0.310899 -0.557130 -0.247311 11.00000 -1.20000 AFIX 0 C16 1 -0.192305 -0.282020 -0.250444 11.00000 0.05007 0.04581 = 0.10513 0.00633 0.00599 -0.00024 C20 1 -0.174931 -0.370071 -0.154645 11.00000 0.13514 0.06421 = 0.11099 0.01042 0.00214 0.00962 C2 1 -0.321850 -0.481437 -0.323710 11.00000 0.06011 0.06023 = 0.12010 0.00624 0.00871 0.00350 C15 1 -0.318391 -0.330009 -0.199684 11.00000 0.06620 0.04838 = 0.12666 -0.00531 0.01790 0.00568 AFIX 13 H15A 2 -0.413427 -0.281560 -0.181698 11.00000 -1.20000 AFIX 0 C5 1 -0.026469 -0.360344 -0.273667 11.00000 0.04890 0.04929 = 0.13853 0.01046 0.01134 -0.00107 AFIX 13 H5A 2 0.111106 -0.338552 -0.259599 11.00000 -1.20000 AFIX 0 C8 1 -0.299146 -0.429061 -0.418206 11.00000 0.08274 0.07801 = 0.12433 -0.00734 0.01277 0.00529 C13 1 -0.485835 -0.483218 -0.411701 11.00000 0.09824 0.08243 = 0.11875 -0.02371 0.01243 0.00214 C14 1 -0.442629 -0.421137 -0.222814 11.00000 0.05549 0.05170 = 0.14986 0.00176 0.03351 -0.00881 AFIX 23 H14A 2 -0.557638 -0.399496 -0.247787 11.00000 -1.20000 H14B 2 -0.499672 -0.458140 -0.189549 11.00000 -1.20000 AFIX 0 C7 1 -0.198959 -0.428059 -0.362015 11.00000 0.06507 0.04697 = 0.11589 0.00116 0.00904 0.00268 C9 1 -0.264660 -0.383858 -0.473567 11.00000 0.14359 0.11137 = 0.12940 -0.00832 0.03606 0.02346 AFIX 43 H9A 2 -0.146030 -0.345486 -0.480020 11.00000 -1.20000 AFIX 0 C12 1 -0.633804 -0.499475 -0.456174 11.00000 0.13664 0.11434 = 0.15831 -0.04677 -0.01313 0.02355 AFIX 43 H12A 2 -0.752340 -0.538287 -0.450590 11.00000 -1.20000 AFIX 0 C6 1 -0.009722 -0.374789 -0.340361 11.00000 0.07264 0.05142 = 0.12451 0.00755 0.02142 -0.00019 AFIX 23 H6A 2 0.001283 -0.310978 -0.359959 11.00000 -1.20000 H6B 2 0.114640 -0.412894 -0.349677 11.00000 -1.20000 AFIX 0 C21 1 -0.042318 -0.452065 -0.180232 11.00000 0.07273 0.07760 = 0.13597 0.01978 0.00260 0.00801 AFIX 23 H21A 2 0.103552 -0.439499 -0.171111 11.00000 -1.20000 H21B 2 -0.081222 -0.514477 -0.161929 11.00000 -1.20000 AFIX 0 C23 1 -0.460243 -0.174468 -0.382727 11.00000 0.35149 0.16356 = 0.13287 0.02514 -0.09723 0.11643 AFIX 137 H23A 2 -0.433062 -0.195524 -0.422811 11.00000 -1.50000 H23B 2 -0.492392 -0.105012 -0.382484 11.00000 -1.50000 H23C 2 -0.576636 -0.210973 -0.367005 11.00000 -1.50000 AFIX 0 C10 1 -0.411624 -0.397489 -0.518839 11.00000 0.19045 0.17312 = 0.11312 -0.01253 0.01851 0.04014 AFIX 43 H10A 2 -0.388418 -0.368578 -0.555836 11.00000 -1.20000 AFIX 0 C11 1 -0.587671 -0.451960 -0.510142 11.00000 0.17313 0.17680 = 0.14665 -0.05110 -0.02650 0.03286 AFIX 43 H11A 2 -0.682015 -0.458026 -0.541440 11.00000 -1.20000 AFIX 0 C17 1 -0.060797 -0.193324 -0.228667 11.00000 0.05798 0.05725 = 0.13618 -0.00602 0.01621 0.00401 AFIX 23 H17A 2 0.017246 -0.212831 -0.193541 11.00000 -1.20000 H17B 2 0.039068 -0.175383 -0.259332 11.00000 -1.20000 AFIX 0 C19 1 -0.158122 -0.344225 -0.098851 11.00000 0.29775 0.12870 = 0.12923 -0.00462 -0.03811 0.09150 AFIX 43 H19A 2 -0.057950 -0.377443 -0.076438 11.00000 -1.20000 AFIX 0 C18 1 -0.286641 -0.264568 -0.066268 11.00000 0.53896 0.19153 = 0.13020 -0.00779 0.02902 0.20124 AFIX 137 H18A 2 -0.314810 -0.286073 -0.026325 11.00000 -1.50000 H18B 2 -0.416263 -0.254209 -0.086908 11.00000 -1.50000 H18C 2 -0.209031 -0.203725 -0.065241 11.00000 -1.50000 AFIX 0 H2 2 -0.183750 -0.061793 -0.235049 11.00000 -1.20000 HKLF 4 REM e2967_ervamidin_a.res in P2(1)2(1)2(1) REM R1 = 0.0680 for 1282 Fo > 4sig(Fo) and 0.1969 for all 3813 data REM 241 parameters refined using 2 restraints END WGHT 0.0172 0.0000 REM Highest difference peak 0.173, deepest hole -0.149, 1-sigma level 0.036 Q1 1 -0.3095 -0.2086 -0.3438 11.00000 0.05 0.17 Q2 1 -0.3741 -0.1753 -0.3692 11.00000 0.05 0.15 Q3 1 -0.3982 -0.2418 -0.2937 11.00000 0.05 0.14 Q4 1 -0.0939 -0.1972 -0.3438 11.00000 0.05 0.13 Q5 1 -0.1706 -0.4233 -0.1597 11.00000 0.05 0.12 Q6 1 -0.5385 -0.5654 -0.4240 11.00000 0.05 0.12 Q7 1 -0.5535 -0.3591 -0.1152 11.00000 0.05 0.12 Q8 1 0.0089 -0.0716 -0.2598 11.00000 0.05 0.12 Q9 1 -0.4528 -0.1504 -0.2286 11.00000 0.05 0.12 Q10 1 -0.5374 -0.3613 -0.5830 11.00000 0.05 0.12 Q11 1 0.0538 -0.3210 -0.0745 11.00000 0.05 0.12 Q12 1 -0.0637 -0.4357 -0.2602 11.00000 0.05 0.12 Q13 1 -0.8256 -0.5261 -0.3469 11.00000 0.05 0.11 Q14 1 -0.5365 -0.3136 -0.2712 11.00000 0.05 0.11 Q15 1 0.0840 -0.1929 -0.3010 11.00000 0.05 0.11 Q16 1 -0.3007 -0.3366 -0.3837 11.00000 0.05 0.11 Q17 1 -0.3357 -0.3466 -0.1110 11.00000 0.05 0.11 Q18 1 -0.1824 -0.1268 -0.2418 11.00000 0.05 0.11 Q19 1 -0.6064 -0.2012 -0.3518 11.00000 0.05 0.11 Q20 1 -0.2676 -0.2742 -0.2723 11.00000 0.05 0.11 ; _shelx_res_checksum 71077 _shelx_hkl_file ; 0 0 -3 41.0774 122.532 16 0 0 -4 176841. 4391.87 16 0 0 -5 231.818 259.422 16 0 0 -6 487.941 354.672 16 0 0 -7-24.3388 188.220 16 0 0 -8 12139.2 1667.34 16 0 0 -9 180.396 177.189 16 0 0 -10 27872.9 2838.50 16 0 0 -11-15.8186 355.153 16 0 0 -12 29937.0 3310.16 16 0 0 -13-617.313 509.986 16 0 0 -14 2006.39 931.142 16 0 0 -15-258.132 371.312 16 0 0 -16 6856.69 1897.41 16 0 0 17-21.0847 173.309 3 0 0 -17-689.292 623.549 16 0 0 18 271.888 417.790 3 0 0 -18-388.533 527.623 16 0 0 19-144.021 382.859 3 0 0 -19-209.219 416.776 16 0 0 20 649.855 650.556 3 0 0 21-962.919 785.740 3 0 0 22 465.835 549.225 3 0 0 23 348.557 473.955 3 0 0 24-52.3968 243.095 3 0 0 25 154.167 291.967 5 0 0 26 262.289 348.266 5 0 0 27-18.0255 115.506 5 0 0 28 16.3583 95.2255 5 0 1 0 94.7874 78.2228 16 0 1 1 80077.9 1587.56 15 0 1 -1 79052.4 1966.17 16 0 1 -1 80300.4 2068.33 1 0 1 -2 131286. 3017.40 1 0 1 -2 130567. 2954.23 16 0 1 2 130263. 2593.99 15 0 1 -3 7401.52 803.886 1 0 1 -3 7961.21 828.585 16 0 1 -4 10059.8 1080.89 16 0 1 -5 23713.9 1846.77 16 0 -1 -6 682.116 363.571 16 0 1 -6 917.276 431.748 16 0 -1 -7 123375. 4935.73 16 0 1 -7 124479. 5031.37 16 0 1 -8 387.557 243.838 16 0 -1 -8 518.186 321.521 16 0 1 -9 271.794 184.053 16 0 -1 -9-46.4037 311.393 16 0 1 -10 742.141 484.712 16 0 -1 -10 352.757 341.382 16 0 -1 -11 1552.45 752.720 16 0 1 -11 2049.29 870.362 16 0 -1 -12 26696.3 3071.78 16 0 1 -12 24577.6 3026.96 16 0 -1 -13-525.363 482.822 16 0 1 -13 441.361 455.904 16 0 1 -14 2108.85 970.253 16 0 -1 -14 1575.76 760.250 16 0 1 -15-214.807 370.007 16 0 -1 -15-492.536 495.146 16 0 1 -16 254.972 398.761 16 0 -1 -16 734.507 634.440 16 0 1 17 883.047 718.492 3 0 -1 -17 748.272 660.775 16 0 -1 17 1540.06 931.514 2 0 1 -17 1453.62 768.448 16 0 -1 -18 193.649 368.949 16 0 1 18 469.798 560.017 3 0 1 -18 967.507 767.540 16 0 1 19 66.9320 247.048 3 0 -1 -19 1229.03 876.947 16 0 1 -19 848.018 738.183 16 0 -1 19-548.426 620.356 3 0 -1 20 1598.89 1022.08 3 0 1 20 828.587 731.430 3 0 1 21-227.265 381.765 3 0 -1 21 441.513 566.618 3 0 -1 22 79.0333 270.581 3 0 1 22 168.023 387.430 3 0 -1 23 354.466 449.212 3 0 1 23-421.520 513.458 3 0 1 24 471.705 531.757 5 0 -1 24 299.971 417.896 3 0 -1 25-308.769 402.525 3 0 1 25-10.1016 165.995 5 0 1 26 396.162 414.316 5 0 -1 26 143.820 269.698 5 0 1 27 497.855 398.301 5 0 -1 27-201.145 282.635 5 0 -1 28 98.8940 164.421 5 0 2 0 105984. 2305.93 15 0 2 -1 299607. 4910.67 16 0 2 1 299078. 3890.08 15 0 2 -2 69088.8 2578.84 16 0 2 -2 70520.1 2789.03 1 0 2 2 70881.8 2132.07 15 0 2 -3 906.240 326.528 1 0 2 3 1036.31 301.279 15 0 2 -3 971.205 324.617 16 0 2 -4 721.860 332.367 1 0 2 -4 663.716 324.695 16 0 2 4 694.912 255.121 15 0 2 -5 221.719 134.688 16 0 2 -5 488.305 300.675 1 0 2 -6 17393.6 1835.09 16 0 2 -7 2720.29 873.864 16 0 2 -8 16708.5 2029.36 16 0 2 -9 19.7762 338.122 16 0 -2 -9 255.724 278.475 16 0 2 -10 19703.7 2512.19 16 0 -2 -10 21031.1 2521.26 16 0 -2 -11 25704.1 2913.04 16 0 2 -11 23757.6 2899.31 16 0 -2 -12 21798.9 2853.83 16 0 2 -12 20162.8 2844.01 16 0 -2 -13 7179.24 1716.84 16 0 2 -13 8093.04 1877.70 16 0 -2 -14 3318.64 1196.52 16 0 2 -14 4324.64 1452.38 16 0 2 -15 32.4192 189.608 16 0 -2 -15 176.659 336.211 16 0 -2 -16-578.989 546.622 16 0 2 -16 193.351 376.051 16 0 -2 -17-114.851 252.931 16 0 2 17 739.204 686.908 3 0 2 -17-1536.65 958.760 16 0 -2 17-811.020 733.242 2 0 2 -18 1022.74 803.771 16 0 2 18 1696.15 1013.84 3 0 -2 19 839.734 701.058 2 0 2 -19 1301.07 923.964 16 0 -2 -19 931.677 768.526 16 0 2 19 1611.15 1003.76 3 0 2 20-538.768 593.379 3 0 -2 20-392.759 537.754 3 0 -2 21 1594.85 1024.77 3 0 2 21-539.724 603.655 3 0 -2 22 1286.74 900.354 3 0 -2 23 1314.52 873.943 3 0 2 23-510.710 538.452 5 0 2 24-100.586 268.281 5 0 -2 24 274.493 407.413 3 0 2 25 45.2492 191.421 5 0 -2 25 96.7706 244.643 3 0 -2 26 608.246 496.294 3 0 2 26-10.5806 147.703 5 0 2 27 230.151 264.263 5 0 -2 27 586.001 434.637 5 0 -2 28 109.033 160.388 5 0 3 0 1416.22 319.029 15 0 3 -1 134120. 3986.23 16 0 3 1 134215. 3162.11 15 0 3 -2 510680. 8131.11 16 0 3 2 508627. 6488.42 15 0 3 -2 506939. 8893.94 1 0 3 -3 418111. 8475.08 1 0 3 3 418036. 6431.90 15 0 3 -3 417659. 7811.29 16 0 3 4 11910.1 1195.14 15 0 3 -4 11589.3 1400.62 16 0 3 -4 12229.2 1524.64 1 0 3 -5 108546. 4737.06 1 0 3 -5 110323. 4536.98 16 0 3 5 107453. 3958.99 15 0 3 -6 58771.1 3647.82 1 0 3 -6 60350.5 3571.40 16 0 3 -7 65395.1 3977.37 16 0 3 -8 15737.4 2084.44 16 0 3 -9 9105.85 1693.44 16 0 -3 -10 22487.0 2657.33 16 0 3 -10 22745.2 2814.45 16 0 -3 -11 6600.57 1566.69 16 0 3 -11 5164.10 1431.38 16 0 -3 -12 387.328 395.146 16 0 3 -12 1175.03 705.739 16 0 -3 -13 408.582 437.073 16 0 3 -13 1316.03 781.337 16 0 3 -14 236.359 392.829 16 0 -3 -14 242.770 304.564 16 0 -3 -15-14.0683 166.685 16 0 3 -15 523.413 700.097 16 0 3 -16-36.3696 208.038 16 0 -3 16-310.487 448.587 2 0 3 16-256.957 417.909 3 0 -3 -16 375.908 468.793 16 0 -3 17 378.605 501.770 2 0 3 -17-245.039 431.806 16 0 3 17 196.486 365.012 3 0 -3 -17 166.032 377.082 16 0 3 -18 941.997 800.455 16 0 -3 18 2374.10 1213.96 2 0 -3 -18 3057.46 1350.96 16 0 3 18 2049.79 1138.56 3 0 3 19 2685.03 1301.63 3 0 -3 19 4684.54 1860.02 2 0 -3 20 567.051 644.383 2 0 3 20-763.793 716.037 5 0 3 21 316.756 446.650 5 0 -3 21-1046.51 825.726 3 0 3 22 706.499 651.429 5 0 -3 22 394.381 508.800 3 0 3 23-107.369 275.064 5 0 -3 23-384.307 521.192 3 0 -3 24 1247.00 801.392 3 0 3 24 268.901 383.286 5 0 -3 25 985.119 667.866 3 0 3 25 252.267 342.841 5 0 -3 26-319.628 354.598 3 0 3 26 280.054 328.324 5 0 -3 27-424.046 364.134 5 0 4 0 57271.3 2450.92 15 0 4 1 216344. 4623.75 15 0 4 -1 213946. 4920.63 15 0 4 2 35385.1 1918.41 15 0 4 -2 35435.6 2705.76 1 0 4 -2 36885.6 2493.91 16 0 4 -3 1310.51 468.424 16 0 4 3 1090.79 361.921 15 0 4 -3 1142.61 553.434 1 0 4 -4 7275.88 1228.60 16 0 4 -4 7033.42 1305.77 1 0 4 4 7287.89 992.104 15 0 4 5 17763.7 1668.65 15 0 4 -5 17615.7 1993.58 16 0 4 -5 16724.3 2070.54 1 0 4 -6 23450.3 2413.75 16 0 4 6 23621.2 2066.74 15 0 4 -6 23159.6 2555.52 1 0 4 -7 3451.42 1010.57 16 0 4 -7 3194.31 955.047 1 0 4 -8 8600.21 1614.69 16 0 4 -9 220.012 282.076 16 0 4 -10 5271.10 1404.23 16 0 -4 -11 17828.4 2574.97 16 0 4 -11 16739.6 2636.40 16 0 -4 -12 5886.10 1569.01 16 0 4 -12 6963.44 1772.21 16 0 -4 -13 219.396 347.536 16 0 4 -13 1269.36 791.085 16 0 -4 -14 2203.47 1020.03 16 0 4 -14 2728.19 1178.42 16 0 -4 -15-7.34280 196.577 16 0 4 -15 286.377 426.154 16 0 4 -16 9689.92 2449.55 16 0 -4 -16 7652.63 2042.07 16 0 -4 16 6602.96 2138.52 2 0 4 16 7558.51 2106.35 5 0 -4 -17-250.373 372.942 10 0 -4 17 330.458 348.846 2 0 4 -17 674.688 660.379 16 0 -4 -17-360.947 454.225 16 0 4 17-13.3966 186.989 5 0 -4 -18 839.299 748.903 16 0 -4 -18 192.386 408.464 10 0 4 18 1226.25 880.126 5 0 -4 18 45.6803 1111.20 2 0 4 -18-502.408 604.497 16 0 -4 19 410.734 558.065 2 0 4 19-621.868 645.676 5 0 4 20 1069.35 831.759 5 0 -4 20 1098.48 851.988 2 0 -4 21 771.761 402.228 2 0 4 21 2083.96 1135.17 5 0 -4 22-85.9868 273.376 3 0 4 22-530.056 590.034 5 0 4 23 179.771 323.395 5 0 -4 23 203.936 366.373 3 0 4 24 295.598 377.559 5 0 -4 24 245.541 362.305 3 0 4 25 2.66050 95.3438 5 0 -4 25 907.856 624.075 3 0 -4 26-159.262 251.965 3 0 -4 27 52.5176 161.349 5 0 5 0 26.9718 139.495 15 0 5 -1 12358.2 1764.35 1 0 5 1 10933.1 1157.38 15 0 5 -1 11898.5 1303.50 15 0 5 -2 16129.4 2072.03 1 0 5 -2 17106.3 1915.54 16 0 5 -2 15470.3 1541.78 15 0 5 2 16007.8 1424.84 15 0 5 3 4931.91 794.173 15 0 5 -3 4727.38 1039.03 16 0 5 -3 4647.51 1160.43 1 0 5 -4 23864.7 2393.91 16 0 5 -4 23431.9 2641.68 1 0 5 4 24245.7 1918.35 15 0 5 5 526.302 350.591 15 0 5 -5 606.423 527.672 16 0 5 -5 431.148 335.017 1 0 5 6 49.5300 298.102 15 0 5 -6 83.8622 260.853 1 0 5 -6 50.5621 152.404 16 0 5 -7 9845.33 1887.99 1 0 5 -7 9125.91 1678.55 16 0 5 -8 659.428 475.946 16 0 5 -9 14101.7 2308.45 16 0 5 -10 1057.90 787.021 16 0 5 -11 5986.05 1668.57 16 0 -5 -12-363.876 417.901 16 0 5 -12 660.197 581.118 16 0 5 -13 620.775 583.078 16 0 -5 -13 1047.16 706.997 16 0 -5 -14 1914.48 985.034 16 0 5 -14 3259.80 1318.84 16 0 -5 -15 3975.11 1527.45 16 0 5 -15 3775.44 1489.03 16 0 -5 15 3893.94 1642.55 2 0 -5 -15 3991.75 1428.80 10 0 5 15 4207.07 1560.14 5 0 -5 -16 2564.24 1166.46 10 0 5 16 1942.89 1095.93 5 0 5 -16 2993.67 1363.18 16 0 -5 16 2659.61 1335.25 2 0 -5 -16 2543.20 1197.30 16 0 5 -17 5880.90 1949.54 16 0 -5 -17 4192.93 1571.79 16 0 -5 -17 5812.87 1769.85 10 0 5 17 5356.98 1844.53 5 0 -5 17 5706.25 2035.27 2 0 -5 18 247.307 639.955 2 0 -5 -18 724.707 633.112 10 0 5 18 2393.18 1239.06 5 0 -5 -19 647.384 622.458 10 0 5 19 496.867 588.272 5 0 -5 19 123.714 368.395 2 0 5 20 737.861 689.318 5 0 -5 20-928.411 812.839 2 0 5 21-388.662 483.033 5 0 -5 21-457.377 580.997 2 0 5 22 532.743 537.071 5 0 5 23 13.5658 173.939 5 0 -5 23 540.890 533.689 3 0 -5 24 29.1300 230.224 3 0 -5 25 743.826 535.898 3 0 -5 26-882.948 518.510 3 0 -5 27-471.696 317.206 5 0 6 0 1435.18 717.364 1 0 6 0 1107.30 365.372 15 0 6 1-154.268 169.113 15 0 6 -1 249.101 281.570 1 0 6 -1 303.070 255.183 15 0 6 -2 595.065 494.154 1 0 6 2 671.362 307.755 15 0 6 -2 879.520 451.212 15 0 6 3 24000.2 1932.89 15 0 6 -3 22581.7 2123.21 15 0 6 -3 24108.0 2887.05 1 0 6 -3 24120.6 2565.69 16 0 6 4 29646.8 2253.69 15 0 6 -4 27568.6 2849.38 16 0 6 -4 29468.8 3256.00 1 0 6 -4 30326.1 2565.21 15 0 6 -5 62232.7 4421.00 16 0 6 -5 62468.9 4884.03 1 0 6 5 65210.2 3495.83 15 0 6 6 274.067 330.391 15 0 6 -6 402.486 337.306 1 0 6 -6 317.530 433.257 16 0 6 -7 18916.7 2663.53 16 0 6 -7 21731.0 3077.11 1 0 6 -8 1754.14 852.479 16 0 6 -9 8562.58 1924.25 16 0 6 -10 5778.03 1589.34 16 0 6 -11 169.332 423.374 16 0 6 -12 5039.78 1609.90 16 0 6 -13 2234.92 1125.28 16 0 -6 -13 1793.15 1221.50 16 0 -6 -14 7623.77 2001.81 16 0 -6 -14 7191.29 1932.41 10 0 6 -14 8836.72 2280.39 16 0 6 14 7491.00 2093.78 5 0 6 15 8490.35 2259.36 5 0 -6 15 10444.5 2654.87 2 0 6 -15 9459.06 2502.05 16 0 -6 -15 7842.23 2085.62 16 0 -6 -15 9419.86 2239.68 10 0 6 16 818.781 741.849 5 0 -6 16 505.139 616.683 2 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359.951 2 -1 -8 22-336.782 384.929 3 -1 -8 23 381.348 374.723 3 -1 -8 24 537.066 382.183 3 -1 9 23 1339.50 529.767 4 1 -9 23-95.0123 171.542 3 -1 -9 -22 438.155 374.831 7 -1 9 22 6.61395 138.465 4 -1 -9 -21 335.631 378.476 7 1 -9 21 800.640 595.828 2 -1 9 21-156.853 281.589 4 1 -9 20-962.962 700.643 2 -1 9 20 875.491 753.717 4 -1 -9 -20-376.490 426.167 7 -1 -9 -19-211.777 354.628 7 1 -9 19-686.123 625.424 2 -1 -9 -18-952.249 749.920 7 1 -9 18-149.130 352.559 2 -1 9 18 203.919 397.406 4 1 -9 17-879.142 777.626 2 -1 9 17 267.245 430.496 4 -1 9 16 895.384 784.733 4 1 -9 16 63.5931 240.848 2 -1 -9 -15 1229.56 859.524 10 -1 9 15 292.594 461.305 4 -1 9 14 3953.96 1631.41 4 -1 -9 -14 2346.70 1201.00 10 -1 9 13 1057.86 864.050 4 -1 -9 -13 1176.36 864.330 10 1 9 -12 5160.93 1766.78 16 -1 9 12 7359.42 2213.38 4 -1 -9 -12 4760.06 1692.24 10 1 9 -11 973.214 765.967 16 -1 9 11 1350.50 960.366 4 -1 -9 -11 487.948 564.077 10 -1 9 10 4037.59 1753.84 4 -1 -9 -10 4212.04 1578.06 10 1 9 -10 4288.72 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1797.47 7 -1 -9 15 403.771 555.656 2 -1 -9 16 369.430 524.059 2 -1 -9 17 591.342 820.643 2 -1 -9 18-72.7084 272.804 2 -1 -9 19-663.619 627.566 2 -1 -9 20-37.7576 394.271 2 -1 -9 21 55.7083 215.962 2 -1 -9 22 524.545 425.786 3 -1 -9 23 502.106 365.533 3 1 -10 22-137.701 211.861 3 -1 -10 -21 7.97153 102.877 7 -1 10 21-145.838 221.006 4 1 -10 20 151.732 376.323 2 -1 -10 -20 600.909 479.090 7 -1 10 20-423.972 408.085 4 1 -10 19 237.836 377.642 2 -1 -10 -19-194.638 336.801 7 -1 10 19 683.752 556.076 4 1 -10 18-101.365 216.428 2 -1 -10 -18-714.747 604.583 7 -1 10 18-259.376 388.846 4 -1 -10 -17 409.445 348.436 7 1 -10 17-632.950 626.494 2 -1 -10 -16-68.9788 229.594 7 1 -10 16-353.283 487.629 2 -1 -10 -15 1162.25 848.242 7 -1 10 15 768.797 661.943 4 -1 -10 -14 1090.93 830.925 7 -1 10 14 916.833 774.196 4 -1 -10 -13 1868.81 1096.02 7 -1 10 13 1572.92 1016.60 4 -1 -10 -12-1700.65 1038.66 7 -1 10 12-457.807 567.056 4 -1 -10 -11 1325.67 937.271 7 -1 10 11 3533.71 1623.92 4 -1 -10 -10 2454.20 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3671.44 1315.66 15 2 5 -9 334.286 609.238 16 -2 5 9 930.518 659.053 15 2 5 -9-70.5095 201.013 1 2 5 -8 12288.6 1989.44 16 -2 5 8 13445.2 2389.02 15 2 5 -8 12722.5 2339.77 1 2 5 -7 1508.25 798.486 1 2 5 -7 2322.34 813.421 16 -2 5 7 1285.23 758.443 15 -2 5 6 4670.43 1278.81 15 2 5 -6 4162.86 1035.27 16 2 5 -5 15302.0 1849.96 16 -2 5 5 15386.7 2328.71 15 2 5 -4 17037.5 1781.05 16 -2 5 4 17901.6 2424.73 15 -2 5 3 92159.7 5421.03 15 2 5 -3 98507.3 3894.82 16 -2 5 2 35273.3 3251.17 15 -2 5 1 10309.0 1755.56 15 -2 5 0-478.442 405.323 15 -2 5 -1 9007.77 1669.79 15 -2 5 -2 33349.9 3237.79 15 -2 5 -3 94147.2 5525.29 15 -2 5 -4 18622.8 2490.07 15 -2 5 -5 15107.1 2283.77 15 -2 5 -6 4560.96 1275.25 15 -2 5 -7 1201.49 659.349 15 -2 5 -7 2729.97 1017.81 16 -2 5 -8 11857.0 2189.79 16 -2 5 -8 10981.2 2138.79 15 -2 5 -9 1116.35 700.995 16 -2 5 -9 131.681 277.536 15 -2 5 -10 4488.75 1486.60 16 -2 5 -11 1088.16 845.301 16 -2 5 -12 1997.35 1033.12 16 -2 -5 13 1972.66 1116.87 2 -2 5 -13 1182.67 606.948 16 2 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835.490 2 -2 -6 -19 310.296 452.711 10 2 -6 19 272.496 554.151 2 -2 -6 -18 179.740 368.621 10 -2 6 18 637.730 672.925 5 2 -6 18 137.786 335.997 2 2 -6 17 638.832 648.091 2 -2 6 17 376.833 533.445 5 -2 -6 -17 609.349 631.429 10 -2 -6 -16-233.604 403.069 10 -2 6 16-71.6084 267.969 5 2 -6 16 644.279 1146.14 2 -2 -6 -15 1015.58 813.950 10 2 -6 15 2335.20 1130.72 2 2 6 -15 326.767 504.118 16 -2 6 15 1286.36 966.074 5 -2 -6 -14 1847.33 1061.76 10 2 6 -14 1104.29 810.387 16 -2 6 14 500.700 614.674 5 -2 -6 -13 1837.29 1046.44 10 -2 6 13 2029.75 1175.10 5 2 6 -13 3290.43 1334.30 16 -2 -6 -12 1659.38 960.259 10 2 6 -12 618.017 579.684 16 -2 6 12 913.150 763.095 5 -2 -6 -11 684.286 624.361 10 2 6 -11 453.374 788.057 16 2 6 -11-627.065 582.470 1 -2 6 11 697.758 674.641 5 2 6 -10 1530.47 808.711 16 2 6 -10 2260.31 1078.20 1 -2 6 10 1929.25 992.891 15 2 6 -9 709.124 615.824 1 2 6 -9 1260.62 698.668 16 -2 6 9 821.856 640.047 15 2 6 -8 7183.84 1568.86 16 2 6 -8 7432.41 1873.42 1 -2 6 8 6256.08 1695.18 15 2 6 -7 8354.80 1662.14 16 2 6 -7 9313.88 2093.15 1 -2 6 7 9342.62 1994.59 15 -2 6 6 9905.34 1957.16 15 2 6 -6 11113.5 2209.87 1 2 6 -6 11906.6 1834.20 16 -2 6 5 9686.71 1930.79 15 -2 6 4 17666.1 2540.00 15 -2 6 3 26492.5 3061.52 15 -2 6 2 10950.7 1914.41 15 -2 6 1 19570.6 2559.89 15 -2 6 0 1442.96 704.260 15 -2 6 -1 20491.5 2695.19 15 -2 6 -2 11400.8 2021.22 15 -2 6 -3 26938.8 3134.14 15 -2 6 -4 18552.3 2642.55 15 -2 6 -5 9213.38 1906.48 15 -2 6 -6 11378.7 2158.62 15 -2 6 -7 8006.56 1867.43 15 -2 6 -8 6009.91 1748.20 15 -2 6 -9 1445.02 833.597 16 -2 6 -9 378.989 572.586 15 -2 6 -10 1655.87 913.931 16 -2 6 -10 1599.29 874.095 15 -2 6 -11 622.997 900.501 15 -2 6 -11 175.888 352.788 16 -2 6 -12 1381.79 875.163 15 -2 6 -12 475.293 570.338 16 -2 6 -12 1172.51 893.273 14 -2 -6 12-461.997 520.333 6 -2 6 -13 1695.94 1231.67 16 -2 -6 13 3437.48 1500.24 2 -2 6 -13 3586.16 1432.18 15 -2 -6 13 2690.22 1246.44 6 -2 6 -14 1813.08 1051.94 15 -2 6 -14 1038.01 804.474 16 -2 -6 14 1343.83 957.498 2 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771.932 2 -2 -7 -16 415.129 524.068 10 2 -7 16-1202.02 884.787 2 -2 -7 -15 1704.32 1045.44 10 2 -7 15 989.870 807.479 2 -2 -7 -14 1030.95 833.678 10 -2 -7 -13 3416.23 1441.74 10 -2 -7 -12 1515.36 960.961 10 -2 -7 -11 921.206 742.905 10 2 7 -11 1185.71 855.234 1 -2 -7 -10 824.282 684.793 10 2 7 -10 380.910 509.489 1 -2 7 10 736.171 636.339 15 2 7 -9 876.911 717.029 1 -2 7 9 961.300 708.791 15 2 7 -8 5881.75 1821.53 1 -2 7 8 5395.89 1587.98 15 -2 7 7-274.489 397.381 15 2 7 -7 117.216 281.270 1 -2 7 6 962.277 657.726 15 2 7 -6 204.156 351.972 1 2 7 -5 20526.9 3234.66 1 -2 7 5 21130.0 2958.43 15 -2 7 4 4657.13 1356.83 15 -2 7 3 56973.3 4763.22 15 -2 7 2 30880.7 3446.48 15 -2 7 1 3113.55 999.735 15 -2 7 0 705.641 533.228 15 -2 7 -1 4069.44 1407.79 15 -2 7 -2 30669.2 3502.94 15 -2 7 -3 57050.5 4856.42 15 -2 7 -4 3593.53 1318.14 15 -2 7 -5 20232.9 3010.53 15 -2 7 -6 429.100 473.673 15 -2 7 -7 823.220 557.934 15 -2 7 -8 5936.48 1764.90 15 -2 7 -9 1356.79 1124.81 15 -2 -7 10-593.802 609.187 6 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896.238 643.695 12 -7 3 2 251.124 389.152 13 -7 3 2-116.173 278.423 12 -7 3 1 1158.91 778.270 13 -7 3 1 735.440 633.161 12 -7 3 0 183.365 345.893 13 -7 3 0 3.95774 189.077 12 -7 3 -1 1324.04 1042.32 13 -7 3 -1 2016.42 1091.48 12 -7 -3 2 796.242 601.592 13 -7 3 -2-85.7825 306.089 12 -7 -3 3-35.5847 218.178 13 -7 3 -3 122.771 302.904 12 -7 -3 4 49.1701 266.242 13 -7 3 -4 837.910 738.113 12 -7 -3 5-799.780 582.830 13 -7 3 -5-30.4476 229.008 12 -7 -3 6 83.5426 273.520 13 -7 3 -6-541.120 589.509 12 -7 -3 7 639.453 489.028 13 -7 3 -7 395.219 505.258 12 -7 -3 8 232.812 292.437 13 -7 3 -8-94.5614 272.297 12 -7 3 -9 564.274 524.524 12 -7 3 -10 360.154 398.783 12 -7 3 -11-596.596 450.903 12 -7 4 12 968.055 457.890 13 -7 4 11-80.0715 231.749 13 -7 4 10 346.907 357.314 13 -7 4 9 209.123 305.937 13 -7 4 8 535.954 472.336 13 -7 4 7 258.243 536.264 13 -7 4 6 360.059 427.269 13 -7 4 5 214.762 356.557 13 -7 4 4-795.811 613.479 13 -7 4 3 595.260 544.660 13 -7 4 3 73.2458 232.549 12 -7 4 2 685.297 592.138 13 -7 4 2-374.425 434.057 12 -7 4 1 467.452 622.350 13 -7 4 1 10.4005 179.179 12 -7 4 0-339.551 425.614 13 -7 4 0-146.881 301.937 12 -7 4 -1 1442.64 811.793 13 -7 4 -1 677.576 667.669 12 -7 4 -2 582.850 578.222 12 -7 4 -3-1065.84 791.069 12 -7 4 -4 685.795 654.255 12 -7 4 -5 271.979 299.530 9 -7 4 -5-428.879 522.705 12 -7 4 -6-129.662 224.095 9 -7 4 -6 872.680 694.307 12 -7 4 -7-249.567 278.336 9 -7 4 -7 322.207 444.259 12 -7 4 -8 663.659 572.037 12 -7 4 -9-420.351 438.801 12 -7 4 -10-112.255 265.166 12 -7 4 -11 996.153 540.435 12 -7 5 10 285.057 289.589 13 -7 5 9 631.875 425.819 13 -7 5 8 1230.99 617.655 13 -7 5 7 238.895 315.072 13 -7 5 6 124.945 260.730 13 -7 5 5 112.985 287.232 13 -7 5 4-209.769 339.476 13 -7 5 3 1801.42 836.145 13 -7 5 2 803.213 565.079 13 -7 5 2-764.532 550.409 12 -7 5 1 1104.60 676.175 13 -7 5 1-74.1079 218.937 12 -7 5 0 6.58635 298.387 12 -7 5 -1 186.943 346.079 12 -7 5 -2 1332.16 838.657 12 -7 5 -3 447.638 496.946 12 -7 5 -4 58.1616 155.421 9 -7 5 -4 504.548 548.877 12 -7 5 -5-674.791 457.536 9 -7 5 -5 235.281 386.246 12 -7 5 -6 240.048 279.115 9 -7 5 -6 666.931 588.171 12 -7 5 -7 264.244 275.853 9 -7 5 -7-25.9757 225.405 12 -7 5 -8 133.974 214.297 9 -7 5 -8-82.5491 247.435 12 -7 5 -9-134.212 247.140 12 -7 5 -10 380.758 348.672 12 -7 6 7 393.873 324.010 13 -7 6 6 223.491 274.176 13 -7 6 5 977.293 519.390 13 -7 6 4 620.121 440.250 13 -7 6 3-161.612 259.330 13 -7 6 2-156.133 275.050 12 -7 6 1 228.260 297.969 12 -7 6 0 652.313 519.968 12 -7 6 -1 336.185 409.873 12 -7 6 -2 475.915 479.981 12 -7 6 -3 917.597 475.021 9 -7 6 -3 189.171 318.275 12 -7 6 -4 290.197 282.529 9 -7 6 -4-469.873 480.949 12 -7 6 -5-370.269 317.040 9 -7 6 -5 157.265 291.933 12 -7 6 -6 374.553 304.454 9 -7 6 -6 843.318 609.757 12 -7 6 -7 201.944 217.354 9 -7 6 -7 296.167 364.616 12 -7 6 -8 463.672 313.411 9 -7 6 -8-92.0251 215.534 12 -7 6 -9-529.523 407.101 12 -7 7 1 374.675 344.708 12 -7 7 0 2.19081 308.635 12 -7 7 -1-241.715 468.046 12 -7 7 -2 59.5675 187.264 12 -7 7 -3 494.001 431.770 12 -7 7 -4 690.869 509.651 12 -7 7 -5 683.620 487.935 12 -7 7 -6 219.704 279.256 12 -7 7 -7 193.391 261.658 12 0 0 0 0.00 0.00 0 TITL e2967_Ervamidin in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 1.54184 6.394873 13.500873 22.460781 90.0000 90.0000 90.0000 ZERR 8.00 0.000463 0.000958 0.002557 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N O UNIT 88.00 80.00 8.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 39959