data_sa3826 _audit_creation_date 2015-01-05 _audit_creation_method ; Olex2 1.2 (compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _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. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C21 H31 N O5' _chemical_formula_sum 'C21 H31 N O5' _chemical_formula_weight 377.47 _chemical_absolute_configuration syn _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' '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 'monoclinic' _space_group_IT_number 4 _space_group_name_H-M_alt 'P 1 21 1' _space_group_name_Hall 'P 2yb' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.5555(11) _cell_length_b 6.7668(6) _cell_length_c 12.9264(14) _cell_angle_alpha 90 _cell_angle_beta 98.846(5) _cell_angle_gamma 90 _cell_volume 998.74(17) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3455 _cell_measurement_temperature 173.1500 _cell_measurement_theta_max 27.4808 _cell_measurement_theta_min 1.5944 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.089 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8738 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_absorpt_special_details ? _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.255 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 408 _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.28 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0228 _diffrn_reflns_av_unetI/netI 0.0209 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 11100 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.966 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 27.472 _diffrn_reflns_theta_min 3.407 _diffrn_ambient_temperature 173.1500 _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_details ; scan: Number of images: 360 Slice: -110.0000 - 70.0000 Image width: 0.5000 Exp time: 5.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 90.0000 XTD: 45.0708 2theta: -19.8113 scan: Number of images: 330 Slice: -110.0000 - 55.0000 Image width: 0.5000 Exp time: 5.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 270.0000 XTD: 45.0708 2theta: -19.8113 scan: Number of images: 360 Slice: -110.0000 - 70.0000 Image width: 0.5000 Exp time: 5.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 0.0000 XTD: 45.0708 2theta: -19.8113 ; _diffrn_measurement_device ; Saturn724+ (2x2 bin mode) ; _diffrn_measurement_device_details ; AFC10: Fixed Chi 2 circle ; _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_number_total 2468 _diffrn_orient_matrix_type d*Trek _diffrn_orient_matrix_UB_11 0.0173 _diffrn_orient_matrix_UB_12 0.0362 _diffrn_orient_matrix_UB_13 0.0778 _diffrn_orient_matrix_UB_21 -0.0016 _diffrn_orient_matrix_UB_22 0.1341 _diffrn_orient_matrix_UB_23 -0.0621 _diffrn_orient_matrix_UB_31 -0.0735 _diffrn_orient_matrix_UB_32 0.0107 _diffrn_orient_matrix_UB_33 0.0249 _diffrn_radiation_detector CCD _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Sealed Tube' _diffrn_source_current 30.0000 _diffrn_source_power 1.5000 _diffrn_source_voltage 50.0000 _diffrn_special_details ; ? ; _reflns_Friedel_coverage 0.798 _reflns_Friedel_fraction_full 0.956 _reflns_Friedel_fraction_max 0.937 _reflns_number_gt 4384 _reflns_number_total 4427 _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 'CrystalClear (Rigaku Inc., 2007)' _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL (Sheldrick, 2013)' _computing_structure_solution ; 'SHELXS (Sheldrick, 2013)' ; _refine_diff_density_max 0.227 _refine_diff_density_min -0.148 _refine_diff_density_rms 0.032 _refine_ls_abs_structure_details ; Flack x determined using 1848 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.1(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 4427 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0312 _refine_ls_R_factor_gt 0.0308 _refine_ls_restrained_S_all 1.056 _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^)+(0.0371P)^2^+0.1668P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0754 _refine_ls_wR_factor_ref 0.0757 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C2(H2), C3(H3), C5(H5), C6(H6) 2.b Secondary CH2 refined with riding coordinates: C4(H4A,H4B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B) 2.c Aromatic/amide H refined with riding coordinates: C17(H17), C18(H18) 2.d Idealised Me refined as rotating group: C9(H9A,H9B,H9C), C21(H21A,H21B,H21C) ; _atom_sites_solution_hydrogens mixed _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 O1 O 0.84619(9) 0.56956(18) 0.79568(8) 0.0222(3) Uani 1 1 d . . . . . O2 O 0.75086(9) 0.59930(18) 0.52228(9) 0.0222(2) Uani 1 1 d . . . . . O3 O 0.92397(11) 0.0948(2) 0.61168(11) 0.0342(3) Uani 1 1 d . . . . . O4 O 0.68162(11) 0.90053(19) 0.70270(11) 0.0310(3) Uani 1 1 d . . . . . O5 O 0.39263(12) 0.9074(2) 0.74491(12) 0.0401(4) Uani 1 1 d . . . . . N1 N 0.79582(12) 0.2926(2) 0.68437(11) 0.0210(3) Uani 1 1 d . . . . . C1 C 0.77681(13) 0.5022(2) 0.70242(12) 0.0191(3) Uani 1 1 d . . . . . C2 C 0.64535(13) 0.5517(2) 0.69616(12) 0.0181(3) Uani 1 1 d . . . . . H2 H 0.6018 0.4678 0.6418 0.022 Uiso 1 1 calc R . . . . C3 C 0.59597(14) 0.5126(2) 0.80017(13) 0.0209(3) Uani 1 1 d . . . . . H3 H 0.5247 0.5923 0.7975 0.025 Uiso 1 1 calc R . . . . C4 C 0.68344(14) 0.5889(3) 0.89278(13) 0.0251(3) Uani 1 1 d . . . . . H4A H 0.6845 0.7322 0.8910 0.030 Uiso 1 1 calc R . . . . H4B H 0.6576 0.5489 0.9576 0.030 Uiso 1 1 calc R . . . . C5 C 0.80679(15) 0.5121(3) 0.89164(13) 0.0253(4) Uani 1 1 d . . . . . H5 H 0.8076 0.3677 0.8977 0.030 Uiso 1 1 calc R . . . . C6 C 0.83577(13) 0.5982(3) 0.61529(12) 0.0195(3) Uani 1 1 d . . . . . H6 H 0.8648 0.7314 0.6346 0.023 Uiso 1 1 calc R . . . . C7 C 0.93526(14) 0.4554(2) 0.60447(14) 0.0218(3) Uani 1 1 d . . . . . H7A H 0.9530 0.4552 0.5335 0.026 Uiso 1 1 calc R . . . . H7B H 1.0055 0.4895 0.6524 0.026 Uiso 1 1 calc R . . . . C8 C 0.88758(14) 0.2568(3) 0.63212(13) 0.0226(3) Uani 1 1 d . . . . . C9 C 0.78205(16) 0.7325(3) 0.44590(14) 0.0289(4) Uani 1 1 d . . . . . H9A H 0.7204 0.7368 0.3870 0.043 Uiso 1 1 calc GR . . . . H9B H 0.8531 0.6885 0.4234 0.043 Uiso 1 1 calc GR . . . . H9C H 0.7937 0.8622 0.4759 0.043 Uiso 1 1 calc GR . . . . C10 C 0.61971(13) 0.7663(3) 0.66489(13) 0.0227(3) Uani 1 1 d . . . . . C11 C 0.51384(15) 0.8062(3) 0.58186(14) 0.0278(4) Uani 1 1 d . . . . . H11A H 0.5335 0.7663 0.5146 0.033 Uiso 1 1 calc R . . . . H11B H 0.5006 0.9478 0.5788 0.033 Uiso 1 1 calc R . . . . C12 C 0.39863(15) 0.7061(3) 0.59546(14) 0.0261(4) Uani 1 1 d . . . . . H12A H 0.3452 0.7148 0.5300 0.031 Uiso 1 1 calc R . . . . H12B H 0.4135 0.5672 0.6105 0.031 Uiso 1 1 calc R . . . . C13 C 0.34030(14) 0.7949(3) 0.68160(15) 0.0261(3) Uani 1 1 d . . . . . C14 C 0.21349(14) 0.7406(3) 0.68197(14) 0.0285(4) Uani 1 1 d . . . . . H14A H 0.2025 0.6036 0.6605 0.034 Uiso 1 1 calc R . . . . H14B H 0.1653 0.8207 0.6300 0.034 Uiso 1 1 calc R . . . . C15 C 0.16964(15) 0.7664(3) 0.78652(15) 0.0327(4) Uani 1 1 d . . . . . H15A H 0.0872 0.8011 0.7735 0.039 Uiso 1 1 calc R . . . . H15B H 0.2116 0.8751 0.8243 0.039 Uiso 1 1 calc R . . . . C16 C 0.18526(15) 0.5816(4) 0.85476(15) 0.0363(4) Uani 1 1 d . . . . . H16A H 0.1517 0.6066 0.9178 0.044 Uiso 1 1 calc R . . . . H16B H 0.1410 0.4749 0.8174 0.044 Uiso 1 1 calc R . . . . C17 C 0.30976(15) 0.5139(3) 0.88613(14) 0.0311(4) Uani 1 1 d . . . . . H17 H 0.3596 0.5964 0.9300 0.037 Uiso 1 1 calc R . . . . C18 C 0.35419(15) 0.3469(3) 0.85661(14) 0.0270(4) Uani 1 1 d . . . . . H18 H 0.3058 0.2687 0.8090 0.032 Uiso 1 1 calc R . . . . C19 C 0.47627(14) 0.2724(3) 0.89326(13) 0.0257(3) Uani 1 1 d . . . . . H19A H 0.4721 0.1334 0.9107 0.031 Uiso 1 1 calc R . . . . H19B H 0.5084 0.3423 0.9567 0.031 Uiso 1 1 calc R . . . . C20 C 0.56059(15) 0.2968(3) 0.81259(13) 0.0236(3) Uani 1 1 d . . . . . H20A H 0.6304 0.2185 0.8345 0.028 Uiso 1 1 calc R . . . . H20B H 0.5232 0.2468 0.7454 0.028 Uiso 1 1 calc R . . . . C21 C 0.89416(16) 0.6005(4) 0.97882(14) 0.0371(4) Uani 1 1 d . . . . . H21A H 0.9703 0.5457 0.9765 0.056 Uiso 1 1 calc GR . . . . H21B H 0.8707 0.5706 1.0452 0.056 Uiso 1 1 calc GR . . . . H21C H 0.8968 0.7412 0.9700 0.056 Uiso 1 1 calc GR . . . . H1 H 0.759(2) 0.208(4) 0.7058(18) 0.032(6) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0210(5) 0.0265(6) 0.0201(5) -0.0022(5) 0.0064(4) -0.0050(5) O2 0.0222(5) 0.0232(6) 0.0217(5) 0.0030(5) 0.0047(4) -0.0038(5) O3 0.0356(7) 0.0224(6) 0.0492(8) -0.0043(6) 0.0211(6) 0.0029(6) O4 0.0279(6) 0.0174(6) 0.0502(8) -0.0024(6) 0.0140(6) -0.0044(5) O5 0.0306(7) 0.0344(7) 0.0569(9) -0.0190(7) 0.0124(6) -0.0087(6) N1 0.0216(6) 0.0161(6) 0.0272(7) 0.0006(6) 0.0105(5) -0.0017(5) C1 0.0191(7) 0.0178(7) 0.0217(7) -0.0007(6) 0.0068(6) -0.0024(6) C2 0.0183(7) 0.0156(7) 0.0218(7) -0.0013(6) 0.0072(5) -0.0027(5) C3 0.0198(7) 0.0200(7) 0.0246(8) -0.0018(6) 0.0095(6) -0.0026(6) C4 0.0256(8) 0.0269(8) 0.0252(8) -0.0059(7) 0.0116(6) -0.0056(7) C5 0.0261(8) 0.0294(9) 0.0217(8) -0.0007(7) 0.0080(6) -0.0035(7) C6 0.0201(7) 0.0187(7) 0.0208(7) -0.0011(6) 0.0072(5) -0.0038(6) C7 0.0186(7) 0.0234(8) 0.0247(8) -0.0013(6) 0.0073(6) -0.0016(6) C8 0.0218(7) 0.0219(8) 0.0249(8) -0.0020(7) 0.0065(6) -0.0015(6) C9 0.0337(9) 0.0270(9) 0.0269(8) 0.0064(7) 0.0078(7) -0.0036(7) C10 0.0196(7) 0.0205(8) 0.0307(8) 0.0014(7) 0.0122(6) -0.0002(6) C11 0.0266(8) 0.0235(8) 0.0348(9) 0.0074(8) 0.0092(7) 0.0029(7) C12 0.0230(8) 0.0250(8) 0.0304(9) 0.0020(7) 0.0043(7) 0.0013(6) C13 0.0233(8) 0.0205(8) 0.0346(9) 0.0018(7) 0.0054(6) 0.0002(6) C14 0.0215(8) 0.0309(9) 0.0333(9) -0.0009(8) 0.0048(7) -0.0015(7) C15 0.0229(8) 0.0377(10) 0.0385(10) -0.0082(9) 0.0080(7) 0.0027(8) C16 0.0233(8) 0.0523(12) 0.0346(10) 0.0013(10) 0.0091(7) -0.0002(8) C17 0.0231(8) 0.0448(11) 0.0253(8) -0.0025(8) 0.0036(6) -0.0049(8) C18 0.0240(8) 0.0361(10) 0.0217(8) 0.0030(7) 0.0058(6) -0.0093(7) C19 0.0258(8) 0.0287(9) 0.0236(8) 0.0025(7) 0.0071(6) -0.0062(7) C20 0.0255(8) 0.0213(8) 0.0258(8) 0.0003(7) 0.0097(6) -0.0045(6) C21 0.0297(9) 0.0577(13) 0.0241(8) -0.0040(9) 0.0048(7) -0.0086(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 O1 C1 1.4164(19) . ? O1 C5 1.4392(19) . ? O2 C6 1.4303(19) . ? O2 C9 1.424(2) . ? O3 C8 1.218(2) . ? O4 C10 1.212(2) . ? O5 C13 1.210(2) . ? N1 C1 1.460(2) . ? N1 C8 1.364(2) . ? N1 H1 0.79(3) . ? C1 C2 1.545(2) . ? C1 C6 1.546(2) . ? C2 H2 0.9800 . ? C2 C3 1.562(2) . ? C2 C10 1.524(2) . ? C3 H3 0.9800 . ? C3 C4 1.533(2) . ? C3 C20 1.532(2) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 C5 1.519(2) . ? C5 H5 0.9800 . ? C5 C21 1.516(2) . ? C6 H6 0.9800 . ? C6 C7 1.525(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C8 1.516(2) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.522(2) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.528(2) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.512(2) . ? C13 C14 1.511(2) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.525(2) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 C16 1.525(3) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 C17 1.505(2) . ? C17 H17 0.9300 . ? C17 C18 1.321(3) . ? C18 H18 0.9300 . ? C18 C19 1.504(2) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C20 1.541(2) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 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 C1 O1 C5 115.72(12) . . ? C9 O2 C6 111.84(12) . . ? C1 N1 H1 123.1(18) . . ? C8 N1 C1 113.54(13) . . ? C8 N1 H1 123.3(18) . . ? O1 C1 N1 111.67(13) . . ? O1 C1 C2 113.46(12) . . ? O1 C1 C6 103.28(12) . . ? N1 C1 C2 111.89(12) . . ? N1 C1 C6 101.41(12) . . ? C2 C1 C6 114.24(13) . . ? C1 C2 H2 107.7 . . ? C1 C2 C3 113.87(13) . . ? C3 C2 H2 107.7 . . ? C10 C2 C1 111.69(12) . . ? C10 C2 H2 107.7 . . ? C10 C2 C3 107.92(13) . . ? C2 C3 H3 107.0 . . ? C4 C3 C2 109.34(12) . . ? C4 C3 H3 107.0 . . ? C20 C3 C2 112.98(13) . . ? C20 C3 H3 107.0 . . ? C20 C3 C4 113.18(15) . . ? C3 C4 H4A 109.1 . . ? C3 C4 H4B 109.1 . . ? H4A C4 H4B 107.8 . . ? C5 C4 C3 112.60(13) . . ? C5 C4 H4A 109.1 . . ? C5 C4 H4B 109.1 . . ? O1 C5 C4 109.72(14) . . ? O1 C5 H5 109.7 . . ? O1 C5 C21 105.74(14) . . ? C4 C5 H5 109.7 . . ? C21 C5 C4 112.12(15) . . ? C21 C5 H5 109.7 . . ? O2 C6 C1 107.00(12) . . ? O2 C6 H6 111.9 . . ? O2 C6 C7 110.82(13) . . ? C1 C6 H6 111.9 . . ? C7 C6 C1 102.91(13) . . ? C7 C6 H6 111.9 . . ? C6 C7 H7A 111.1 . . ? C6 C7 H7B 111.1 . . ? H7A C7 H7B 109.0 . . ? C8 C7 C6 103.52(12) . . ? C8 C7 H7A 111.1 . . ? C8 C7 H7B 111.1 . . ? O3 C8 N1 126.02(16) . . ? O3 C8 C7 126.64(14) . . ? N1 C8 C7 107.34(14) . . ? O2 C9 H9A 109.5 . . ? O2 C9 H9B 109.5 . . ? O2 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O4 C10 C2 121.91(15) . . ? O4 C10 C11 120.79(16) . . ? C11 C10 C2 117.29(14) . . ? C10 C11 H11A 108.0 . . ? C10 C11 H11B 108.0 . . ? C10 C11 C12 117.39(14) . . ? H11A C11 H11B 107.2 . . ? C12 C11 H11A 108.0 . . ? C12 C11 H11B 108.0 . . ? C11 C12 H12A 108.8 . . ? C11 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? C13 C12 C11 113.81(15) . . ? C13 C12 H12A 108.8 . . ? C13 C12 H12B 108.8 . . ? O5 C13 C12 121.01(16) . . ? O5 C13 C14 122.35(17) . . ? C14 C13 C12 116.61(15) . . ? C13 C14 H14A 108.4 . . ? C13 C14 H14B 108.4 . . ? C13 C14 C15 115.43(15) . . ? H14A C14 H14B 107.5 . . ? C15 C14 H14A 108.4 . . ? C15 C14 H14B 108.4 . . ? C14 C15 H15A 109.0 . . ? C14 C15 H15B 109.0 . . ? C14 C15 C16 113.13(16) . . ? H15A C15 H15B 107.8 . . ? C16 C15 H15A 109.0 . . ? C16 C15 H15B 109.0 . . ? C15 C16 H16A 108.4 . . ? C15 C16 H16B 108.4 . . ? H16A C16 H16B 107.5 . . ? C17 C16 C15 115.40(16) . . ? C17 C16 H16A 108.4 . . ? C17 C16 H16B 108.4 . . ? C16 C17 H17 117.3 . . ? C18 C17 C16 125.49(18) . . ? C18 C17 H17 117.3 . . ? C17 C18 H18 117.2 . . ? C17 C18 C19 125.67(17) . . ? C19 C18 H18 117.2 . . ? C18 C19 H19A 108.7 . . ? C18 C19 H19B 108.7 . . ? C18 C19 C20 114.24(14) . . ? H19A C19 H19B 107.6 . . ? C20 C19 H19A 108.7 . . ? C20 C19 H19B 108.7 . . ? C3 C20 C19 112.32(14) . . ? C3 C20 H20A 109.1 . . ? C3 C20 H20B 109.1 . . ? C19 C20 H20A 109.1 . . ? C19 C20 H20B 109.1 . . ? H20A C20 H20B 107.9 . . ? C5 C21 H21A 109.5 . . ? C5 C21 H21B 109.5 . . ? C5 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 O4 0.79(3) 2.26(3) 2.9888(19) 153(2) 1_545 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 O1 C1 C2 C3 -43.80(18) . . . . ? O1 C1 C2 C10 78.75(17) . . . . ? O1 C1 C6 O2 -159.55(12) . . . . ? O1 C1 C6 C7 83.62(14) . . . . ? O2 C6 C7 C8 -83.19(15) . . . . ? O4 C10 C11 C12 -133.12(17) . . . . ? O5 C13 C14 C15 -23.1(3) . . . . ? N1 C1 C2 C3 83.65(16) . . . . ? N1 C1 C2 C10 -153.80(13) . . . . ? N1 C1 C6 O2 84.69(14) . . . . ? N1 C1 C6 C7 -32.14(15) . . . . ? C1 O1 C5 C4 -58.96(18) . . . . ? C1 O1 C5 C21 179.94(15) . . . . ? C1 N1 C8 O3 176.70(16) . . . . ? C1 N1 C8 C7 -3.32(19) . . . . ? C1 C2 C3 C4 43.40(18) . . . . ? C1 C2 C3 C20 -83.61(16) . . . . ? C1 C2 C10 O4 -43.8(2) . . . . ? C1 C2 C10 C11 134.88(14) . . . . ? C1 C6 C7 C8 30.89(16) . . . . ? C2 C1 C6 O2 -35.84(18) . . . . ? C2 C1 C6 C7 -152.67(13) . . . . ? C2 C3 C4 C5 -51.25(19) . . . . ? C2 C3 C20 C19 -160.91(14) . . . . ? C2 C10 C11 C12 48.1(2) . . . . ? C3 C2 C10 O4 82.05(18) . . . . ? C3 C2 C10 C11 -99.23(16) . . . . ? C3 C4 C5 O1 58.51(19) . . . . ? C3 C4 C5 C21 175.68(16) . . . . ? C4 C3 C20 C19 74.15(17) . . . . ? C5 O1 C1 N1 -75.49(16) . . . . ? C5 O1 C1 C2 52.08(18) . . . . ? C5 O1 C1 C6 176.30(13) . . . . ? C6 C1 C2 C3 -161.84(13) . . . . ? C6 C1 C2 C10 -39.29(18) . . . . ? C6 C7 C8 O3 161.90(17) . . . . ? C6 C7 C8 N1 -18.07(17) . . . . ? C8 N1 C1 O1 -86.62(16) . . . . ? C8 N1 C1 C2 144.97(14) . . . . ? C8 N1 C1 C6 22.79(17) . . . . ? C9 O2 C6 C1 163.10(14) . . . . ? C9 O2 C6 C7 -85.43(17) . . . . ? C10 C2 C3 C4 -81.20(16) . . . . ? C10 C2 C3 C20 151.80(14) . . . . ? C10 C11 C12 C13 73.3(2) . . . . ? C11 C12 C13 O5 -13.3(3) . . . . ? C11 C12 C13 C14 164.90(15) . . . . ? C12 C13 C14 C15 158.78(17) . . . . ? C13 C14 C15 C16 -90.3(2) . . . . ? C14 C15 C16 C17 61.3(2) . . . . ? C15 C16 C17 C18 -114.2(2) . . . . ? C16 C17 C18 C19 -175.78(17) . . . . ? C17 C18 C19 C20 -103.9(2) . . . . ? C18 C19 C20 C3 72.31(19) . . . . ? C20 C3 C4 C5 75.64(17) . . . . ? _shelx_res_file ; sa3826.res created by SHELXL-2014/7 TITL sa3826_a.res in P2(1) CELL 0.71073 11.5555 6.7668 12.9264 90 98.846 90 ZERR 2 0.0011 0.0006 0.0014 0 0.005 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O UNIT 42 62 2 10 EQIV $1 +X,-1+Y,+Z L.S. 4 0 0 PLAN 20 HTAB N1 O4_$1 BOND $H LIST 6 HTAB fmap 2 53 MORE -1 ACTA 52 CONF OMIT 1 0 0 OMIT 0 0 1 REM REM REM WGHT 0.037100 0.166800 FVAR 0.98009 O1 4 0.846190 0.569563 0.795677 11.00000 0.02098 0.02654 = 0.02010 -0.00221 0.00640 -0.00498 O2 4 0.750856 0.599296 0.522275 11.00000 0.02225 0.02324 = 0.02166 0.00302 0.00474 -0.00375 O3 4 0.923970 0.094802 0.611682 11.00000 0.03564 0.02245 = 0.04918 -0.00430 0.02109 0.00287 O4 4 0.681623 0.900529 0.702699 11.00000 0.02787 0.01741 = 0.05018 -0.00238 0.01399 -0.00437 O5 4 0.392628 0.907450 0.744907 11.00000 0.03061 0.03444 = 0.05692 -0.01905 0.01242 -0.00866 N1 3 0.795824 0.292603 0.684366 11.00000 0.02165 0.01611 = 0.02723 0.00058 0.01051 -0.00169 C1 1 0.776813 0.502249 0.702420 11.00000 0.01913 0.01778 = 0.02165 -0.00075 0.00681 -0.00236 C2 1 0.645348 0.551687 0.696162 11.00000 0.01831 0.01556 = 0.02184 -0.00126 0.00717 -0.00275 AFIX 13 H2 2 0.601815 0.467811 0.641791 11.00000 -1.20000 AFIX 0 C3 1 0.595968 0.512643 0.800167 11.00000 0.01983 0.02003 = 0.02462 -0.00181 0.00951 -0.00263 AFIX 13 H3 2 0.524747 0.592324 0.797454 11.00000 -1.20000 AFIX 0 C4 1 0.683438 0.588867 0.892779 11.00000 0.02557 0.02692 = 0.02524 -0.00589 0.01155 -0.00565 AFIX 23 H4A 2 0.684463 0.732156 0.890987 11.00000 -1.20000 H4B 2 0.657585 0.548853 0.957568 11.00000 -1.20000 AFIX 0 C5 1 0.806785 0.512063 0.891645 11.00000 0.02609 0.02937 = 0.02173 -0.00068 0.00800 -0.00347 AFIX 13 H5 2 0.807572 0.367684 0.897655 11.00000 -1.20000 AFIX 0 C6 1 0.835768 0.598240 0.615294 11.00000 0.02010 0.01874 = 0.02081 -0.00110 0.00717 -0.00375 AFIX 13 H6 2 0.864784 0.731373 0.634572 11.00000 -1.20000 AFIX 0 C7 1 0.935262 0.455370 0.604471 11.00000 0.01855 0.02339 = 0.02473 -0.00129 0.00727 -0.00163 AFIX 23 H7A 2 0.952994 0.455213 0.533522 11.00000 -1.20000 H7B 2 1.005504 0.489473 0.652371 11.00000 -1.20000 AFIX 0 C8 1 0.887578 0.256829 0.632115 11.00000 0.02181 0.02194 = 0.02485 -0.00195 0.00646 -0.00151 C9 1 0.782053 0.732547 0.445897 11.00000 0.03374 0.02703 = 0.02692 0.00645 0.00783 -0.00364 AFIX 137 H9A 2 0.720414 0.736840 0.386965 11.00000 -1.50000 H9B 2 0.853106 0.688474 0.423352 11.00000 -1.50000 H9C 2 0.793673 0.862173 0.475877 11.00000 -1.50000 AFIX 0 C10 1 0.619707 0.766305 0.664891 11.00000 0.01960 0.02053 = 0.03074 0.00137 0.01223 -0.00022 C11 1 0.513842 0.806248 0.581857 11.00000 0.02659 0.02355 = 0.03479 0.00742 0.00921 0.00290 AFIX 23 H11A 2 0.533546 0.766296 0.514632 11.00000 -1.20000 H11B 2 0.500641 0.947835 0.578814 11.00000 -1.20000 AFIX 0 C12 1 0.398631 0.706135 0.595458 11.00000 0.02296 0.02495 = 0.03039 0.00201 0.00434 0.00126 AFIX 23 H12A 2 0.345151 0.714827 0.529978 11.00000 -1.20000 H12B 2 0.413507 0.567218 0.610540 11.00000 -1.20000 AFIX 0 C13 1 0.340298 0.794881 0.681600 11.00000 0.02332 0.02053 = 0.03461 0.00177 0.00536 0.00017 C14 1 0.213490 0.740555 0.681966 11.00000 0.02145 0.03087 = 0.03334 -0.00094 0.00482 -0.00147 AFIX 23 H14A 2 0.202494 0.603601 0.660537 11.00000 -1.20000 H14B 2 0.165256 0.820682 0.629989 11.00000 -1.20000 AFIX 0 C15 1 0.169638 0.766408 0.786523 11.00000 0.02294 0.03770 = 0.03850 -0.00815 0.00804 0.00270 AFIX 23 H15A 2 0.087234 0.801107 0.773474 11.00000 -1.20000 H15B 2 0.211565 0.875056 0.824297 11.00000 -1.20000 AFIX 0 C16 1 0.185260 0.581631 0.854755 11.00000 0.02332 0.05234 = 0.03459 0.00132 0.00905 -0.00020 AFIX 23 H16A 2 0.151679 0.606620 0.917815 11.00000 -1.20000 H16B 2 0.141013 0.474871 0.817366 11.00000 -1.20000 AFIX 0 C17 1 0.309759 0.513853 0.886126 11.00000 0.02312 0.04478 = 0.02534 -0.00245 0.00358 -0.00485 AFIX 43 H17 2 0.359605 0.596424 0.929981 11.00000 -1.20000 AFIX 0 C18 1 0.354193 0.346939 0.856608 11.00000 0.02400 0.03610 = 0.02171 0.00302 0.00577 -0.00935 AFIX 43 H18 2 0.305811 0.268735 0.809045 11.00000 -1.20000 AFIX 0 C19 1 0.476272 0.272377 0.893256 11.00000 0.02580 0.02875 = 0.02356 0.00253 0.00709 -0.00617 AFIX 23 H19A 2 0.472092 0.133408 0.910712 11.00000 -1.20000 H19B 2 0.508356 0.342337 0.956715 11.00000 -1.20000 AFIX 0 C20 1 0.560586 0.296802 0.812593 11.00000 0.02554 0.02128 = 0.02583 0.00030 0.00972 -0.00450 AFIX 23 H20A 2 0.630383 0.218530 0.834479 11.00000 -1.20000 H20B 2 0.523193 0.246816 0.745361 11.00000 -1.20000 AFIX 0 C21 1 0.894164 0.600470 0.978819 11.00000 0.02972 0.05767 = 0.02409 -0.00401 0.00483 -0.00861 AFIX 137 H21A 2 0.970345 0.545667 0.976475 11.00000 -1.50000 H21B 2 0.870675 0.570552 1.045159 11.00000 -1.50000 H21C 2 0.896816 0.741189 0.970039 11.00000 -1.50000 AFIX 0 H1 2 0.758916 0.208007 0.705765 11.00000 0.03163 HKLF 4 REM sa3826_a.res in P2(1) REM R1 = 0.0308 for 4384 Fo > 4sig(Fo) and 0.0312 for all 4427 data REM 250 parameters refined using 1 restraints END WGHT 0.0371 0.1662 REM Instructions for potential hydrogen bonds EQIV $2 x, y+1, z HTAB C6 O3_$2 HTAB C9 O3_$2 HTAB N1 O4_$1 REM Highest difference peak 0.227, deepest hole -0.148, 1-sigma level 0.032 Q1 1 0.8019 0.5564 0.6575 11.00000 0.05 0.23 Q2 1 0.7138 0.5375 0.7035 11.00000 0.05 0.19 Q3 1 0.9155 0.3542 0.6226 11.00000 0.05 0.19 Q4 1 0.8895 0.5224 0.6120 11.00000 0.05 0.17 Q5 1 0.7425 0.5512 0.8869 11.00000 0.05 0.15 Q6 1 0.6418 0.6616 0.6808 11.00000 0.05 0.15 Q7 1 0.6315 0.5170 0.7573 11.00000 0.05 0.14 Q8 1 0.6397 0.5352 0.8514 11.00000 0.05 0.14 Q9 1 0.5575 0.7881 0.6341 11.00000 0.05 0.13 Q10 1 0.2738 0.7671 0.6883 11.00000 0.05 0.13 Q11 1 0.4559 0.7728 0.5991 11.00000 0.05 0.13 Q12 1 0.8514 0.5449 0.9404 11.00000 0.05 0.13 Q13 1 0.3730 0.7522 0.6354 11.00000 0.05 0.12 Q14 1 0.2520 0.5895 0.8672 11.00000 0.05 0.12 Q15 1 0.5773 0.4085 0.8038 11.00000 0.05 0.12 Q16 1 0.5237 0.2962 0.8556 11.00000 0.05 0.11 Q17 1 0.7987 0.6016 0.5725 11.00000 0.05 0.11 Q18 1 0.4781 0.4265 0.6006 11.00000 0.05 0.10 Q19 1 0.6483 0.7317 0.3770 11.00000 0.05 0.10 Q20 1 0.5008 0.3761 0.5971 11.00000 0.05 0.10 ; _shelx_res_checksum 12862 _shelx_hkl_file ; 0 0 1 0.18 0.05 0 0 -1 0.11 0.05 0 0 -1 0.08 0.04 0 0 3 202.54 1.79 0 0 -3 200.39 1.76 0 0 -3 205.22 1.68 0 0 4 1989.64 15.08 0 0 -4 1898.05 14.39 0 0 -4 1934.86 14.58 0 0 -4 1975.42 14.89 0 0 5 37.38 0.65 0 0 -5 34.95 0.57 0 0 -5 35.59 0.64 0 0 -5 37.10 0.50 0 0 -5 34.54 0.57 0 0 6 77.75 1.21 0 0 -6 70.80 1.04 0 0 -6 73.77 1.12 0 0 -6 76.14 0.99 0 0 -6 78.24 1.10 0 0 7 23.71 1.92 0 0 -7 21.38 0.58 0 0 -7 19.36 0.77 0 0 -7 21.86 0.98 0 0 -7 22.25 0.61 0 0 8 11.29 0.99 0 0 -8 11.58 0.48 0 0 -8 13.65 0.91 0 0 -8 9.27 0.61 0 0 -8 11.36 0.51 0 0 -9 75.32 2.68 0 0 -9 78.29 3.15 0 0 -9 79.40 2.63 0 0 10 1055.46 66.62 0 0 -10 1045.12 18.85 0 0 -10 1000.31 17.78 0 0 -10 1044.85 18.59 0 0 11 84.77 3.85 0 0 -11 80.18 2.11 0 0 12 192.48 4.53 0 0 -12 195.10 4.62 0 0 -12 188.88 4.09 0 0 13 6.02 0.90 0 0 -13 4.85 0.67 0 0 14 116.10 3.79 0 0 -14 121.82 4.13 0 0 -15 1.27 0.48 0 0 -16 4.01 0.68 0 -1 0 0.21 0.14 0 1 0 0.47 0.10 0 1 0 0.27 0.09 0 -1 0 1.46 0.16 0 -1 0 1.38 0.14 0 1 0 0.28 0.22 0 1 -2 2468.61 18.65 0 1 2 2260.95 17.14 0 1 -3 1513.61 11.62 0 -1 -3 1522.00 11.36 0 -1 -3 1519.00 11.69 0 1 -3 1533.09 11.67 0 -1 3 1510.30 11.46 0 -1 3 1560.25 11.77 0 1 -3 1548.57 11.69 0 -1 -3 1565.39 11.99 0 1 3 1516.33 11.59 0 1 4 255.55 2.02 0 -1 -4 247.59 1.97 0 -1 -4 240.14 2.24 0 1 -4 251.94 2.27 0 -1 4 244.83 2.14 0 -1 4 249.37 2.04 0 1 -4 246.43 2.03 0 -1 -4 245.68 2.28 0 1 4 242.09 2.16 0 1 5 454.60 3.57 0 -1 5 444.48 3.85 0 -1 -5 439.75 3.46 0 1 5 456.05 3.96 0 -1 -5 422.33 3.69 0 1 -5 446.59 3.77 0 -1 5 459.76 3.63 0 1 -5 446.94 3.53 0 -1 -5 445.46 3.79 0 1 5 437.77 3.64 0 1 6 19.36 0.44 0 -1 6 20.34 1.73 0 1 -6 16.92 0.56 0 -1 -6 19.17 0.42 0 1 -6 18.48 0.57 0 -1 6 19.84 0.53 0 1 -6 20.18 0.37 0 -1 -6 19.07 0.65 0 1 6 18.72 0.51 0 1 7 134.34 2.12 0 -1 7 139.08 2.42 0 -1 -7 131.41 2.08 0 1 -7 133.51 2.37 0 -1 7 130.60 2.07 0 -1 -7 118.68 1.95 0 1 -7 133.27 2.07 0 -1 -7 137.84 2.38 0 1 8 133.62 1.87 0 -1 8 138.51 2.48 0 -1 -8 128.52 1.79 0 1 -8 139.78 2.25 0 -1 -8 117.80 5.53 0 1 -8 134.74 1.80 0 -1 -8 137.24 2.11 0 1 -8 136.45 1.86 0 1 9 40.67 1.98 0 -1 9 43.20 3.69 0 -1 -9 38.84 1.90 0 1 -9 43.39 2.30 0 1 -9 37.03 1.76 0 -1 -9 39.44 2.05 0 1 -9 38.82 1.88 0 1 10 137.60 2.65 0 -1 10 135.41 3.05 0 -1 -10 129.58 2.53 0 1 -10 137.62 2.95 0 1 -10 132.34 2.47 0 -1 -10 134.30 2.77 0 1 -10 134.89 2.54 0 1 11 612.73 9.46 0 -1 11 645.62 10.23 0 1 -11 619.49 9.87 0 -1 -11 600.64 9.72 0 -1 -11 625.82 9.77 0 1 -11 608.27 9.28 0 1 12 57.60 3.00 0 -1 12 60.57 3.92 0 1 -12 56.43 2.31 0 -1 -12 61.97 2.00 0 -1 -12 60.19 2.27 0 -1 13 50.65 1.54 0 1 -13 53.44 1.69 0 -1 -13 51.65 1.79 0 -1 14 38.59 2.06 0 1 -14 34.76 1.49 0 -1 -14 35.77 1.68 0 -1 15 29.48 3.19 0 1 -15 42.95 1.74 0 -1 -15 36.87 1.69 0 1 -16 1.40 0.44 0 2 0 433.29 3.54 0 -2 0 440.46 3.66 0 2 0 433.37 3.67 0 -2 -1 851.42 6.58 0 -2 1 845.86 6.69 0 2 1 851.66 6.57 0 2 1 857.67 6.81 0 2 -1 878.03 6.87 0 -2 1 828.78 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99.17 1.89 0 -2 -9 107.60 2.48 0 -2 10 227.72 3.78 0 -2 -10 216.22 2.60 0 2 -10 228.53 3.26 0 -2 -10 227.99 3.27 0 2 -10 221.25 2.68 0 -2 11 24.33 2.51 0 2 -11 20.77 1.06 0 -2 -11 18.22 1.09 0 -2 12 175.65 3.91 0 2 -12 176.41 3.75 0 -2 -12 185.09 3.85 0 -2 13 1.86 0.49 0 2 -13 1.45 0.45 0 -2 -13 1.66 0.54 0 -2 -13 1.83 0.45 0 -2 14 5.13 1.10 0 2 -14 4.38 0.59 0 -2 -14 4.15 0.79 0 -2 15 0.22 0.43 0 -2 -15 2.24 0.67 0 -2 16 5.62 1.19 0 -2 -16 5.89 1.13 0 -3 0 0.89 0.28 0 3 0 0.19 0.23 0 3 0 1.70 0.26 0 -3 0 0.38 0.24 0 -3 0 3.47 0.83 0 -3 1 1944.99 20.54 0 -3 -1 1982.01 20.73 0 3 1 1926.35 20.14 0 3 1 1945.80 20.50 0 3 -1 1988.49 20.88 0 -3 -1 1811.29 19.10 0 -3 1 1894.06 19.89 0 -3 1 1979.28 20.90 0 -3 -2 684.30 7.30 0 -3 2 655.64 7.23 0 3 2 654.93 6.98 0 -3 2 656.37 7.13 0 -3 2 676.93 7.46 0 -3 -2 643.67 7.26 0 -3 -3 83.09 1.10 0 -3 3 81.01 1.46 0 3 3 82.48 1.03 0 3 3 85.79 1.48 0 3 -3 85.77 1.25 0 -3 3 83.28 1.22 0 -3 3 85.12 1.36 0 -3 -3 81.59 1.66 0 3 -3 82.84 1.27 0 -3 -4 12.55 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118.00 6.20 0 5 7 94.94 2.55 0 5 -7 98.08 2.30 0 -5 7 105.88 2.53 0 -5 -7 103.21 2.94 0 -5 8 51.39 3.39 0 5 8 45.71 3.85 0 5 -8 45.13 1.76 0 -5 8 46.23 1.79 0 -5 -8 48.26 2.24 0 -5 9 130.79 6.75 0 5 9 125.17 6.98 0 -5 9 116.71 2.53 0 -5 -9 122.02 3.18 0 -5 10 63.88 4.45 0 5 10 56.90 2.19 0 -5 -10 59.78 2.24 0 -5 11 25.14 2.52 0 -5 -11 24.90 1.29 0 -5 12 15.01 2.28 0 -5 -12 16.10 2.10 0 -5 13 2.97 1.03 0 -5 -13 2.55 0.52 0 -6 0 624.49 9.88 0 6 0 628.20 9.99 0 -6 0 636.93 10.37 0 -6 -1 151.34 2.77 0 -6 1 151.40 2.86 0 6 1 153.04 2.97 0 6 -1 149.17 2.79 0 -6 1 150.86 3.06 0 -6 -1 149.91 3.11 0 -6 -2 17.27 1.63 0 -6 2 21.03 1.84 0 6 2 19.63 2.47 0 6 -2 21.00 1.54 0 -6 2 18.10 1.23 0 -6 -3 58.89 2.34 0 -6 3 69.00 5.15 0 6 3 62.02 2.60 0 6 -3 62.55 2.42 0 -6 3 63.06 2.56 0 -6 -3 68.63 2.31 0 -6 -4 29.27 1.47 0 -6 4 33.47 2.85 0 6 4 30.71 2.42 0 6 -4 29.01 2.05 0 -6 4 30.02 1.45 0 -6 -4 28.89 1.56 0 -6 5 10.87 1.45 0 6 5 10.60 1.62 0 6 -5 10.54 0.61 0 -6 5 12.85 0.82 0 -6 -5 13.62 1.36 0 -6 6 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9.69 0.71 2 2 7 7.25 0.32 -2 -2 -7 7.87 0.34 -2 2 -7 7.85 0.81 -2 -2 -7 6.80 0.61 2 2 8 47.40 2.25 2 -2 8 47.70 2.46 -2 -2 -8 44.75 2.12 -2 2 -8 46.64 2.49 -2 -2 -8 43.55 2.22 2 2 9 20.73 0.87 2 -2 9 23.32 1.09 -2 -2 -9 21.92 0.54 -2 2 -9 22.17 1.15 -2 -2 -9 22.79 1.24 -2 -2 -9 17.99 0.82 2 2 10 93.55 1.59 2 -2 10 98.13 6.20 -2 2 -10 97.75 2.26 -2 -2 -10 101.45 2.48 2 -2 11 158.05 3.65 -2 2 -11 153.60 3.51 -2 -2 -11 160.10 3.70 -2 -2 -11 148.09 3.12 2 -2 12 18.24 2.39 -2 2 -12 13.94 1.16 -2 -2 -12 14.87 1.35 -2 -2 -12 14.48 0.99 2 -2 13 28.04 2.76 -2 2 -13 27.68 1.32 -2 -2 -13 32.72 1.77 2 -2 14 14.80 2.09 -2 -2 -14 17.95 1.50 2 -2 15 29.14 4.05 -2 2 -15 37.11 1.79 -2 -2 -15 39.27 2.04 -2 -3 15 15.62 2.66 -2 -3 14 7.55 1.30 2 -3 -14 7.50 0.97 -2 -3 13 46.61 4.32 2 -3 -13 47.10 1.91 -2 -3 12 94.46 2.54 2 -3 -12 91.32 2.35 -2 -3 11 175.05 3.90 -2 3 11 171.47 3.79 2 3 -11 167.64 3.39 -2 -3 11 163.35 3.28 2 -3 -11 171.67 3.82 -2 -3 10 105.61 6.76 -2 3 10 106.81 2.45 2 3 -10 98.11 1.79 -2 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1111.02 11.75 2 3 -2 1150.15 12.07 -2 3 2 1175.78 12.72 -2 -3 2 1135.35 11.94 -2 -3 2 1214.27 13.07 2 3 0 138.26 1.80 2 -3 0 143.13 1.95 2 3 0 140.93 1.81 -2 -3 0 140.77 1.81 2 -3 0 138.60 2.03 -2 -3 -1 73.92 1.18 2 3 1 72.84 1.53 2 3 1 73.12 1.23 -2 -3 -1 67.44 1.07 -2 3 -1 68.11 1.23 -2 -3 -1 72.39 1.42 2 -3 1 67.89 1.27 -2 3 -1 68.81 1.15 2 3 2 173.73 2.06 2 -3 2 180.08 2.42 2 3 2 179.99 2.16 2 3 2 180.15 2.33 -2 3 -2 180.94 2.41 -2 -3 -2 180.74 2.60 2 -3 2 179.21 2.34 -2 3 -2 169.98 2.15 2 3 3 202.57 2.30 2 -3 3 205.88 2.74 2 3 3 205.57 2.36 2 3 3 197.14 2.58 -2 3 -3 210.04 2.76 -2 -3 -3 206.41 2.83 2 -3 3 203.36 2.52 -2 3 -3 197.77 2.41 2 3 4 496.49 7.30 2 -3 4 521.98 8.05 2 3 4 513.11 7.54 2 3 4 538.85 8.24 -2 3 -4 523.43 8.03 -2 -3 -4 532.18 8.22 2 -3 4 516.28 7.74 -2 3 -4 496.17 7.41 2 3 5 66.78 1.04 2 -3 5 70.34 1.61 2 3 5 66.73 2.11 -2 3 -5 71.81 1.57 2 -3 5 67.94 1.28 -2 -3 -5 63.52 1.52 -2 3 -5 64.92 2.14 -2 3 -6 99.95 3.46 2 -3 6 102.98 3.31 -2 -3 -6 100.91 3.53 -2 3 -6 93.07 2.99 2 -3 7 295.72 4.83 -2 3 -7 295.08 4.81 2 -3 7 295.24 4.31 -2 -3 -7 291.34 4.75 -2 3 -7 286.61 4.19 2 -3 8 25.25 1.33 -2 3 -8 25.40 1.04 2 -3 8 20.71 0.50 -2 -3 -8 26.23 1.05 2 -3 9 79.95 2.03 -2 3 -9 77.72 1.89 -2 -3 -9 76.15 2.98 2 -3 10 1.41 0.54 -2 3 -10 2.39 0.50 -2 -3 -10 2.15 0.37 2 -3 11 6.15 0.94 -2 3 -11 4.28 0.56 -2 -3 -11 6.99 0.62 2 -3 12 51.35 4.88 -2 3 -12 51.59 1.95 -2 -3 -12 51.45 2.25 -2 -3 -12 49.07 1.75 2 -3 13 12.28 1.66 -2 3 -13 13.02 1.14 -2 -3 -13 13.55 1.31 2 -3 14 41.46 5.21 -2 -3 -14 53.20 2.36 2 -3 15 1.13 0.59 -2 -3 -15 2.92 0.85 -2 -4 14 32.39 4.14 2 -4 -14 32.40 1.45 -2 -4 13 51.02 4.76 2 -4 -13 54.72 2.97 -2 -4 12 8.04 1.29 -2 4 12 4.91 0.78 2 -4 -12 7.61 0.98 -2 -4 11 111.50 2.98 -2 4 11 109.76 2.82 -2 -4 11 91.79 2.11 2 -4 -11 109.60 2.86 -2 -4 10 4.07 0.73 -2 4 10 3.74 0.79 -2 -4 10 4.73 0.46 2 -4 -10 5.80 0.82 -2 -4 9 65.00 3.50 -2 -4 9 57.09 2.18 2 -4 -9 59.71 2.68 -2 -4 8 111.18 5.68 -2 4 8 107.66 2.19 2 4 -8 102.45 1.34 -2 -4 8 104.65 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0 75.48 1.57 2 -4 0 70.25 1.50 2 4 0 69.78 1.35 -2 4 0 72.00 1.53 2 -4 0 75.97 1.66 -2 -4 -1 28.52 1.11 2 4 1 24.35 0.63 2 -4 1 32.10 1.04 2 4 1 33.84 2.09 -2 4 -1 28.90 0.96 -2 -4 -1 28.90 1.42 2 -4 1 30.62 1.13 -2 -4 -2 81.08 2.67 2 4 2 77.16 2.54 2 -4 2 84.92 2.97 2 4 2 82.05 2.80 -2 4 -2 81.24 2.79 -2 -4 -2 83.87 3.03 2 -4 2 79.73 2.78 2 4 3 343.34 4.39 2 -4 3 359.70 4.99 2 4 3 362.12 4.64 2 4 3 369.73 5.03 -2 4 -3 370.68 5.07 -2 -4 -3 375.86 5.27 2 -4 3 364.89 4.93 2 -4 4 130.90 2.28 2 4 4 119.19 5.56 2 4 4 128.65 1.77 2 4 4 127.35 2.14 -2 4 -4 132.64 2.21 -2 -4 -4 127.44 2.36 2 -4 5 265.05 4.41 2 4 5 249.95 3.63 2 4 5 258.04 3.75 2 4 5 271.81 4.47 -2 4 -5 263.43 4.27 2 -4 5 265.32 4.14 -2 -4 -5 277.24 4.71 2 -4 6 193.71 4.01 -2 4 -6 229.30 4.53 2 -4 6 232.36 4.38 -2 -4 -6 221.80 4.58 -2 4 -6 188.84 3.55 2 -4 7 6.14 0.91 -2 4 -7 7.24 0.76 2 -4 7 6.02 0.50 -2 -4 -7 4.28 0.79 -2 4 -7 4.27 0.37 2 -4 8 33.36 2.59 -2 4 -8 32.97 1.64 2 -4 8 30.88 1.36 -2 -4 -8 30.59 1.76 2 -4 9 13.50 1.46 -2 4 -9 14.73 0.92 -2 -4 -9 11.93 0.95 2 -4 10 15.20 1.69 -2 4 -10 15.90 0.93 -2 -4 -10 12.63 0.90 2 -4 11 1.80 0.78 -2 4 -11 1.43 0.42 2 -4 12 3.65 1.01 -2 4 -12 3.54 0.51 -2 -4 -12 2.23 0.41 -2 -4 -13 3.19 0.71 -2 -4 -13 3.64 0.58 2 -4 14 1.22 0.57 -2 -4 -14 2.03 0.80 -2 -5 13 7.20 1.67 2 -5 -13 5.27 0.80 -2 -5 12 21.78 3.61 -2 5 12 20.22 1.27 2 -5 -12 21.30 1.28 -2 -5 11 73.80 5.46 2 -5 -11 78.01 2.80 -2 5 10 13.72 1.74 -2 -5 10 11.48 0.74 2 -5 -10 12.87 1.12 -2 -5 9 26.10 2.27 -2 5 9 24.43 2.17 -2 -5 9 24.68 1.07 2 -5 -9 30.95 1.70 -2 -5 8 285.79 6.00 -2 5 8 280.73 6.02 -2 -5 8 291.87 5.80 2 -5 -8 287.88 6.11 -2 -5 7 37.99 4.07 -2 5 7 37.77 2.93 -2 -5 7 39.44 1.63 2 -5 -7 38.32 1.94 -2 -5 6 419.72 7.06 2 -5 -6 397.10 6.11 -2 5 6 397.58 7.11 2 5 -6 384.80 5.94 -2 -5 6 424.48 6.96 2 -5 -6 422.66 7.22 -2 -5 5 57.39 6.15 2 -5 -5 54.29 3.50 -2 5 5 47.46 3.06 2 5 -5 54.08 3.47 -2 5 5 60.04 4.81 -2 -5 5 47.12 3.04 -2 -5 5 57.71 3.86 2 -5 -5 60.59 4.21 -2 -5 4 73.79 4.32 2 -5 -4 62.19 4.02 -2 5 4 50.00 3.23 2 5 -4 61.94 3.97 -2 5 4 58.49 5.36 -2 -5 4 56.38 3.63 -2 -5 4 66.20 3.07 2 -5 -4 64.27 3.09 -2 -5 3 159.50 6.47 2 -5 -3 140.52 2.80 2 5 -3 142.18 2.76 -2 5 3 137.64 3.59 -2 -5 3 143.39 3.10 -2 -5 2 48.08 1.44 2 -5 -2 43.68 1.15 2 5 -2 50.31 2.20 -2 5 2 47.56 2.99 -2 -5 2 48.63 1.69 2 -5 -2 49.42 1.82 -2 -5 1 314.20 5.06 2 -5 -1 310.13 4.86 2 5 -1 307.88 4.82 -2 5 1 309.03 5.02 -2 -5 1 307.48 5.11 2 -5 -1 305.33 5.09 -2 -5 0 112.33 2.06 2 -5 0 110.66 2.10 2 5 0 102.63 2.06 -2 5 0 102.20 2.04 -2 -5 0 110.42 2.45 2 -5 0 101.98 2.16 -2 -5 -1 17.12 1.27 2 -5 1 17.35 0.78 2 5 1 18.56 1.78 -2 5 -1 19.14 0.86 -2 -5 -1 15.11 0.93 2 -5 1 17.98 1.17 -2 -5 -2 49.83 2.22 2 -5 2 46.26 1.36 2 5 2 54.52 3.38 -2 5 -2 47.17 1.34 -2 -5 -2 46.66 1.53 2 -5 2 49.50 1.55 2 -5 3 202.08 4.14 2 5 3 199.13 3.78 2 5 3 200.82 4.03 -2 5 -3 206.23 4.15 -2 -5 -3 204.31 4.36 2 -5 3 203.93 4.14 2 -5 4 559.96 7.25 2 5 4 544.01 6.42 2 5 4 566.16 7.18 -2 5 -4 557.18 7.01 2 -5 4 570.28 7.15 -2 -5 -4 567.52 7.47 2 -5 5 75.18 3.06 2 5 5 70.50 2.98 2 5 5 74.74 3.39 -2 5 -5 72.12 3.24 2 -5 5 77.54 1.67 -2 -5 -5 75.48 3.13 2 -5 6 15.36 1.15 2 5 6 13.11 0.87 -2 5 -6 13.00 0.78 2 -5 6 13.39 0.71 -2 -5 -6 10.41 0.84 2 -5 7 85.76 5.48 -2 5 -7 73.54 1.84 2 -5 7 73.96 1.67 -2 -5 -7 69.68 2.01 2 -5 8 15.76 1.92 -2 5 -8 14.21 0.80 2 -5 8 13.67 0.63 -2 -5 -8 12.59 0.94 -2 5 -9 71.82 2.44 -2 -5 -9 79.47 2.85 2 -5 10 115.38 7.34 -2 5 -10 100.02 3.35 -2 -5 -10 96.83 3.40 2 -5 11 11.56 1.94 -2 -5 -11 8.48 1.08 2 -5 12 12.11 2.41 -2 -5 -12 11.64 1.74 2 -5 13 17.47 2.75 -2 -5 -13 17.40 1.30 -2 -6 12 23.39 3.32 -2 6 12 24.05 1.92 2 -6 -12 22.01 1.71 -2 -6 11 59.20 4.90 -2 6 11 54.04 4.43 2 -6 -11 61.49 2.51 -2 -6 10 49.88 4.99 -2 6 10 49.03 4.31 2 -6 -10 50.76 2.93 -2 -6 9 14.48 1.90 -2 6 9 15.32 2.16 -2 -6 9 12.58 0.99 -2 -6 8 51.07 4.25 -2 6 8 54.89 4.94 -2 -6 8 49.26 1.79 2 -6 -8 51.65 2.12 -2 -6 7 81.39 3.95 -2 6 7 72.00 4.44 -2 -6 7 73.43 1.90 2 -6 -7 76.01 2.30 -2 -6 6 293.77 6.07 -2 6 6 279.70 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28.09 1.29 -5 -3 -5 30.01 1.56 5 -3 5 24.75 1.09 -5 -3 -5 28.92 1.10 5 -3 5 30.02 0.77 5 -3 6 66.21 3.10 5 3 6 68.62 1.15 -5 -3 -6 52.37 3.37 -5 3 -6 69.40 1.87 -5 -3 -6 76.89 2.24 5 -3 6 58.39 3.72 -5 -3 -6 69.90 1.54 5 -3 6 65.79 2.79 5 -3 7 10.32 0.91 5 3 7 11.12 0.65 -5 3 -7 10.26 1.26 -5 -3 -7 13.68 1.40 -5 -3 -7 13.37 0.93 5 -3 8 44.80 2.01 5 3 8 44.91 1.71 -5 3 -8 48.54 2.22 -5 -3 -8 47.37 1.94 5 -3 9 11.07 1.09 -5 3 -9 10.59 1.05 -5 -3 -9 10.02 1.10 -5 -3 -9 12.96 0.84 5 -3 10 163.69 3.89 -5 3 -10 158.17 3.85 -5 -3 -10 151.94 3.76 -5 -3 -10 156.53 3.44 5 -3 11 19.63 1.87 -5 3 -11 13.04 1.35 -5 -3 -11 10.79 1.28 5 -3 12 36.96 2.21 -5 3 -12 39.38 2.36 -5 -3 -12 31.83 2.10 5 -3 13 28.14 2.56 -5 3 -13 29.17 1.56 -5 -3 -13 26.44 1.66 -5 -4 14 1.14 0.61 -5 4 14 0.73 0.54 5 -4 -14 1.80 0.61 -5 -4 13 36.16 1.70 -5 4 13 31.24 3.06 5 -4 -13 33.48 1.50 -5 -4 12 33.78 1.72 -5 4 12 26.21 3.03 -5 -4 12 25.19 2.48 5 -4 -12 35.06 1.68 -5 -4 11 62.69 2.47 -5 4 11 59.01 2.24 -5 -4 11 54.37 2.19 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293.94 6.10 5 -6 -1 287.41 5.94 5 -6 0 48.19 1.66 5 6 0 44.24 1.39 -5 6 0 42.68 1.52 -5 -6 0 42.18 1.65 5 -6 0 43.28 1.45 5 -6 1 76.08 2.03 5 6 1 72.93 1.84 -5 6 -1 68.15 1.94 -5 -6 -1 77.17 2.21 5 -6 1 74.70 2.03 5 -6 2 4.48 0.65 5 6 2 3.12 0.38 -5 6 -2 3.93 0.59 -5 -6 -2 4.48 0.77 5 -6 2 5.39 0.61 5 -6 3 39.70 1.58 5 6 3 34.98 1.09 -5 6 -3 34.59 1.35 -5 -6 -3 37.95 1.44 5 -6 3 37.75 1.23 5 -6 4 65.23 2.47 -5 6 -4 65.77 2.40 -5 -6 -4 60.96 2.43 5 -6 4 64.18 2.21 5 -6 5 75.64 2.83 -5 6 -5 71.70 2.63 -5 -6 -5 75.01 2.82 5 -6 5 76.09 2.58 5 -6 6 48.57 2.06 -5 6 -6 41.54 1.69 -5 -6 -6 42.58 1.79 -5 -6 -6 45.30 1.85 5 -6 7 58.76 3.30 -5 6 -7 59.04 3.19 -5 -6 -7 63.49 3.51 -5 -6 -7 58.38 3.20 5 -6 8 3.88 0.91 -5 6 -8 4.13 0.67 -5 -6 -8 4.87 0.93 -5 -6 -8 3.63 0.66 5 -6 9 43.58 2.12 -5 6 -9 42.16 1.88 -5 -6 -9 39.89 1.99 -5 -6 -9 37.27 1.70 -5 -7 9 7.24 1.54 -5 7 9 5.78 1.32 -5 -7 9 6.20 1.02 5 -7 -9 4.06 0.87 -5 -7 8 20.46 1.35 -5 7 8 20.44 2.04 -5 -7 8 21.35 1.09 5 -7 -8 24.24 1.47 -5 -7 7 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-4 -5 40.50 2.74 13 -4 -4 42.61 2.94 13 4 -4 41.21 2.97 -13 4 4 42.09 2.92 -13 -4 4 35.72 3.46 13 -4 -4 42.04 2.81 13 -4 -3 30.93 1.73 13 4 -3 31.12 2.02 -13 4 3 32.14 1.70 -13 -4 3 22.63 2.85 13 -4 -3 26.06 1.39 13 -4 -2 2.85 0.88 13 4 -2 2.77 1.00 -13 4 2 3.49 0.84 -13 -4 2 1.09 0.37 13 -4 -2 2.83 0.64 13 -4 -1 4.31 0.91 13 4 -1 2.97 1.00 -13 -4 1 2.25 0.52 13 -4 -1 1.40 0.46 13 -4 0 8.61 1.59 13 4 0 12.24 2.06 -13 4 0 9.28 1.60 -13 -4 0 8.59 1.41 13 -4 0 11.95 1.89 13 -4 1 45.57 3.11 13 4 1 46.46 3.08 -13 -4 -1 46.04 3.00 13 -4 1 40.30 2.60 14 0 -8 83.01 5.31 -14 0 8 80.85 5.13 14 0 -7 56.97 2.53 -14 0 7 54.39 2.37 14 0 -6 7.92 1.53 -14 0 6 6.23 1.01 -14 0 6 7.55 1.38 14 0 -5 7.90 1.37 -14 0 5 8.95 1.40 -14 0 5 5.79 1.34 14 0 -4 1.79 1.02 -14 0 4 1.16 0.61 14 0 -3 8.81 1.51 -14 0 3 6.40 0.95 -14 0 3 5.90 1.20 14 0 -2 29.10 1.91 -14 0 2 19.96 1.14 -14 0 2 20.85 2.31 14 0 -1 0.95 0.73 -14 0 1 2.19 0.60 -14 0 1 0.98 0.44 14 0 0 10.67 1.76 -14 0 0 14.10 2.18 -14 0 0 7.29 1.72 14 0 1 50.55 2.23 -14 0 -1 51.18 2.25 -14 0 -1 38.87 2.94 14 0 2 6.26 1.10 -14 0 -2 4.47 0.84 -14 0 -2 2.57 0.64 14 0 3 18.24 1.51 -14 0 -3 19.00 1.64 -14 1 8 16.50 2.56 -14 1 8 15.84 3.69 -14 -1 8 12.88 2.66 14 -1 -7 6.40 1.18 14 1 -7 8.59 1.42 -14 1 7 4.99 0.77 -14 1 7 4.14 0.87 -14 -1 7 4.83 1.15 14 -1 -6 17.39 2.20 14 1 -6 19.73 1.34 -14 1 6 14.48 1.79 -14 1 6 13.22 2.64 -14 -1 6 15.27 2.21 14 -1 -5 8.44 1.54 14 1 -5 5.94 1.19 -14 1 5 4.03 0.73 -14 1 5 3.56 0.77 -14 -1 5 2.55 0.68 14 -1 -4 51.30 2.38 14 1 -4 48.55 2.25 -14 1 4 48.74 2.12 -14 -1 4 43.68 1.80 -14 1 4 43.20 3.01 -14 -1 4 37.43 3.30 14 -1 -3 153.63 17.16 -14 1 3 157.91 17.61 -14 -1 3 150.25 5.22 -14 1 3 148.85 5.16 -14 -1 3 151.23 5.44 14 -1 -2 20.36 1.62 14 1 -2 19.80 1.45 -14 1 2 14.79 2.22 -14 -1 2 16.81 2.47 -14 1 2 17.29 2.94 -14 -1 2 15.51 2.55 14 -1 -1 30.86 1.80 14 1 -1 21.65 1.38 -14 1 1 20.77 1.29 -14 -1 1 23.49 1.25 -14 1 1 18.20 2.84 -14 -1 1 14.83 2.87 14 1 0 11.36 1.81 -14 1 0 14.12 2.21 -14 -1 0 10.81 1.71 -14 1 0 9.53 2.18 -14 -1 0 9.36 1.97 14 -1 1 83.58 3.39 14 1 1 84.21 3.42 -14 1 -1 82.23 3.43 -14 -1 -1 87.27 3.55 -14 1 -1 73.22 2.84 -14 -1 -1 83.73 3.27 14 -1 2 29.73 1.69 14 1 2 27.83 1.64 -14 1 -2 30.62 1.79 -14 -1 -2 31.03 1.70 -14 1 -2 21.35 1.79 -14 -1 -2 19.71 2.64 14 -1 3 73.44 4.73 14 1 3 71.03 4.60 -14 1 -3 70.20 4.58 -14 -1 -3 71.86 4.70 -14 -1 -3 64.90 4.33 14 -2 -7 30.90 2.31 -14 2 7 27.96 1.97 14 -2 -7 34.08 2.40 14 -2 -6 3.30 0.88 14 2 -6 5.36 1.49 -14 2 6 1.36 0.62 14 -2 -5 55.31 2.48 -14 2 5 51.88 2.33 -14 2 5 53.83 2.26 -14 -2 5 55.24 2.32 14 -2 -4 15.24 2.04 14 2 -4 15.98 2.17 -14 2 4 16.17 2.01 -14 2 4 17.06 2.04 -14 -2 4 12.56 2.04 14 -2 -3 77.27 3.28 14 2 -3 75.29 3.14 -14 2 3 71.86 3.00 -14 2 3 74.27 2.94 -14 -2 3 66.85 4.66 14 -2 -2 111.16 4.32 14 2 -2 112.83 4.42 -14 2 2 107.72 4.21 -14 -2 2 105.97 3.98 -14 2 2 102.90 3.88 -14 -2 2 92.66 6.40 14 -2 -1 24.38 1.59 14 2 -1 26.88 1.84 -14 2 1 26.89 1.52 -14 -2 1 20.71 1.14 -14 2 1 25.17 1.21 -14 -2 1 20.65 2.69 14 -2 0 9.27 1.53 14 2 0 9.93 1.51 -14 2 0 8.27 1.25 -14 -2 0 8.92 1.23 -14 -2 0 8.11 1.61 14 -2 1 9.33 1.91 14 2 1 8.47 1.53 -14 2 -1 7.90 1.47 -14 -2 -1 9.55 1.64 -14 -2 -1 6.69 1.52 14 -2 2 18.71 1.60 14 2 2 16.76 2.68 -14 2 -2 14.10 2.34 -14 -2 -2 12.21 1.99 -14 -2 -2 8.85 1.94 14 -3 -4 22.82 1.77 14 3 -4 26.96 2.08 -14 3 4 24.82 1.92 -14 -3 4 17.04 3.70 14 -3 -4 29.36 2.09 14 -3 -3 12.97 2.17 14 3 -3 15.40 2.59 -14 3 3 13.03 2.19 -14 -3 3 10.24 2.24 14 -3 -3 13.23 2.12 14 -3 -2 12.32 2.13 14 3 -2 10.90 1.86 -14 3 2 16.14 2.63 -14 -3 2 8.45 1.87 14 -3 -2 11.84 1.88 14 -3 -1 47.35 3.27 14 3 -1 45.04 3.13 -14 3 1 47.59 3.26 -14 -3 1 28.49 4.07 14 -3 -1 39.05 2.57 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 58147 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received'