data_amji347 _audit_creation_date 2016-06-23 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _shelxl_version_number 2013-2 _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. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C42 H66 B2 N2 O8 S2, C2 H3 N' _chemical_formula_sum 'C44 H69 B2 N3 O8 S2' _chemical_formula_weight 853.76 _chemical_melting_point ? _chemical_oxdiff_formula C42H68N2O8S2B2 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' 'B' 'B' 0.0013 0.0007 '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' 'S' 'S' 0.1246 0.1234 '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 8.2860(2) _cell_length_b 10.6177(4) _cell_length_c 28.6890(11) _cell_angle_alpha 82.158(3) _cell_angle_beta 83.815(3) _cell_angle_gamma 69.036(3) _cell_volume 2330.16(15) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5384 _cell_measurement_temperature 150.02(13) _cell_measurement_theta_max 28.4600 _cell_measurement_theta_min 3.7000 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.167 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.80234 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 920 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_unetI/netI 0.0702 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.833 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 19598 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.833 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 29.288 _diffrn_reflns_theta_min 3.256 _diffrn_ambient_temperature 150.02(13) _diffrn_detector_area_resol_mean 8.0714 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.833 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -54.00 63.00 0.7500 17.5000 omega____ theta____ kappa____ phi______ frames - 18.8601 -19.0000 -60.0000 156 #__ type_ start__ end____ width___ exp.time_ 2 omega 29.00 61.25 0.7500 17.5000 omega____ theta____ kappa____ phi______ frames - 18.8601 -99.0000 30.0000 43 #__ type_ start__ end____ width___ exp.time_ 3 omega 45.00 87.00 0.7500 17.5000 omega____ theta____ kappa____ phi______ frames - 18.8601 -143.0000 36.0000 56 #__ type_ start__ end____ width___ exp.time_ 4 omega 14.00 76.25 0.7500 17.5000 omega____ theta____ kappa____ phi______ frames - 18.8601 -127.0000 -153.0000 83 #__ type_ start__ end____ width___ exp.time_ 5 omega -38.00 38.50 0.7500 17.5000 omega____ theta____ kappa____ phi______ frames - 18.8601 -57.0000 -120.0000 102 #__ type_ start__ end____ width___ exp.time_ 6 omega 14.00 83.00 0.7500 17.5000 omega____ theta____ kappa____ phi______ frames - 18.8601 57.0000 120.0000 92 ; _diffrn_measurement_device_type 'SuperNova, Single source at offset), Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0059960000 _diffrn_orient_matrix_UB_12 -0.0655256000 _diffrn_orient_matrix_UB_13 0.0108656000 _diffrn_orient_matrix_UB_21 -0.0035459000 _diffrn_orient_matrix_UB_22 0.0219550000 _diffrn_orient_matrix_UB_23 0.0224781000 _diffrn_orient_matrix_UB_31 -0.0915923000 _diffrn_orient_matrix_UB_32 0.0199932000 _diffrn_orient_matrix_UB_33 0.0014384000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7536 _reflns_number_total 10602 _reflns_odcompleteness_completeness 99.77 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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 ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _refine_diff_density_max 0.276 _refine_diff_density_min -0.278 _refine_diff_density_rms 0.058 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 537 _refine_ls_number_reflns 10602 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0864 _refine_ls_R_factor_gt 0.0565 _refine_ls_restrained_S_all 1.044 _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^)+(0.0419P)^2^+0.9931P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1184 _refine_ls_wR_factor_ref 0.1355 _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 Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A, H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C39(H39A,H39B), C41(H41A,H41B) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C6(H6) 2.c Idealised Me refined as rotating group: C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C40(H40A,H40B, H40C), C44(H44A,H44B,H44C) ; _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 S1 S 0.66878(7) 0.49396(6) 0.15812(2) 0.02271(14) Uani 1 1 d . . . . . S2 S 0.50028(7) 0.27189(6) 0.13150(2) 0.02468(14) Uani 1 1 d . . . . . O1 O 0.97396(19) 0.62816(16) 0.22477(5) 0.0261(4) Uani 1 1 d . . . . . O2 O 1.1162(2) 0.7481(2) 0.24981(7) 0.0455(5) Uani 1 1 d . . . . . O3 O 0.95378(18) 0.60849(16) 0.14191(5) 0.0253(4) Uani 1 1 d . . . . . O4 O 0.9317(2) 0.68736(19) 0.06560(5) 0.0356(4) Uani 1 1 d . . . . . O5 O 0.2238(2) 0.03272(17) 0.11302(5) 0.0316(4) Uani 1 1 d . . . . . O6 O 0.0378(2) -0.0454(2) 0.08637(6) 0.0424(5) Uani 1 1 d . . . . . O7 O 0.47699(19) 0.06872(17) 0.07159(5) 0.0295(4) Uani 1 1 d . . . . . O8 O 0.6164(2) 0.0938(2) 0.00186(6) 0.0438(5) Uani 1 1 d . . . . . N1 N 0.7712(2) 0.80898(19) 0.17629(6) 0.0227(4) Uani 1 1 d . . . . . N2 N 0.1931(2) 0.22866(19) 0.05517(6) 0.0210(4) Uani 1 1 d . . . . . C1 C 0.7241(3) 0.5665(2) 0.20181(7) 0.0208(5) Uani 1 1 d . . . . . C2 C 0.6325(3) 0.5474(2) 0.24352(7) 0.0219(5) Uani 1 1 d . . . . . C3 C 0.5206(3) 0.4756(2) 0.23962(8) 0.0250(5) Uani 1 1 d . . . . . H3 H 0.4501 0.4557 0.2648 0.030 Uiso 1 1 calc R . . . . C4 C 0.5250(3) 0.4377(2) 0.19549(7) 0.0224(5) Uani 1 1 d . . . . . C5 C 0.4307(3) 0.3597(2) 0.18073(7) 0.0231(5) Uani 1 1 d . . . . . C6 C 0.2861(3) 0.3385(2) 0.20206(7) 0.0232(5) Uani 1 1 d . . . . . H6 H 0.2297 0.3770 0.2292 0.028 Uiso 1 1 calc R . . . . C7 C 0.2287(3) 0.2529(2) 0.17935(7) 0.0214(5) Uani 1 1 d . . . . . C8 C 0.3308(3) 0.2090(2) 0.13929(7) 0.0228(5) Uani 1 1 d . . . . . C9 C 0.6543(3) 0.5857(2) 0.29070(7) 0.0247(5) Uani 1 1 d . . . . . H9A H 0.5414 0.6276 0.3064 0.030 Uiso 1 1 calc R . . . . H9B H 0.7134 0.6510 0.2860 0.030 Uiso 1 1 calc R . . . . C10 C 0.7590(3) 0.4598(2) 0.32159(7) 0.0265(5) Uani 1 1 d . . . . . H10A H 0.7055 0.3916 0.3230 0.032 Uiso 1 1 calc R . . . . H10B H 0.8745 0.4234 0.3067 0.032 Uiso 1 1 calc R . . . . C11 C 0.7742(3) 0.4846(2) 0.37170(7) 0.0239(5) Uani 1 1 d . . . . . H11A H 0.6592 0.5229 0.3867 0.029 Uiso 1 1 calc R . . . . H11B H 0.8320 0.5500 0.3707 0.029 Uiso 1 1 calc R . . . . C12 C 0.8753(3) 0.3542(2) 0.40098(7) 0.0266(5) Uani 1 1 d . . . . . H12A H 0.8181 0.2888 0.4012 0.032 Uiso 1 1 calc R . . . . H12B H 0.9902 0.3169 0.3858 0.032 Uiso 1 1 calc R . . . . C13 C 0.8931(3) 0.3717(2) 0.45164(7) 0.0246(5) Uani 1 1 d . . . . . H13A H 0.9534 0.4350 0.4517 0.030 Uiso 1 1 calc R . . . . H13B H 0.7786 0.4106 0.4668 0.030 Uiso 1 1 calc R . . . . C14 C 0.9904(3) 0.2397(2) 0.47994(7) 0.0258(5) Uani 1 1 d . . . . . H14A H 1.1035 0.1997 0.4641 0.031 Uiso 1 1 calc R . . . . H14B H 0.9283 0.1774 0.4805 0.031 Uiso 1 1 calc R . . . . C15 C 1.0144(3) 0.2547(2) 0.53050(7) 0.0249(5) Uani 1 1 d . . . . . H15A H 1.0794 0.3149 0.5300 0.030 Uiso 1 1 calc R . . . . H15B H 0.9016 0.2967 0.5462 0.030 Uiso 1 1 calc R . . . . C16 C 1.1078(3) 0.1215(2) 0.55880(7) 0.0258(5) Uani 1 1 d . . . . . H16A H 1.2185 0.0778 0.5424 0.031 Uiso 1 1 calc R . . . . H16B H 1.0403 0.0627 0.5602 0.031 Uiso 1 1 calc R . . . . C17 C 1.1393(3) 0.1353(2) 0.60902(7) 0.0234(5) Uani 1 1 d . . . . . H17A H 1.2100 0.1916 0.6077 0.028 Uiso 1 1 calc R . . . . H17B H 1.0291 0.1810 0.6253 0.028 Uiso 1 1 calc R . . . . C18 C 1.2284(3) -0.0001(2) 0.63696(7) 0.0251(5) Uani 1 1 d . . . . . H18A H 1.3366 -0.0469 0.6200 0.030 Uiso 1 1 calc R . . . . H18B H 1.1558 -0.0551 0.6389 0.030 Uiso 1 1 calc R . . . . C19 C 1.2662(3) 0.0113(2) 0.68674(7) 0.0247(5) Uani 1 1 d . . . . . H19A H 1.3433 0.0625 0.6850 0.030 Uiso 1 1 calc R . . . . H19B H 1.1590 0.0608 0.7036 0.030 Uiso 1 1 calc R . . . . C20 C 1.3485(3) -0.1264(3) 0.71408(8) 0.0324(6) Uani 1 1 d . . . . . H20A H 1.4536 -0.1766 0.6973 0.049 Uiso 1 1 calc GR . . . . H20B H 1.2697 -0.1755 0.7176 0.049 Uiso 1 1 calc GR . . . . H20C H 1.3741 -0.1143 0.7447 0.049 Uiso 1 1 calc GR . . . . C21 C 0.0748(3) 0.2136(2) 0.19862(8) 0.0246(5) Uani 1 1 d . . . . . H21A H 0.0193 0.1999 0.1726 0.029 Uiso 1 1 calc R . . . . H21B H -0.0083 0.2876 0.2145 0.029 Uiso 1 1 calc R . . . . C22 C 0.1234(3) 0.0843(2) 0.23331(7) 0.0238(5) Uani 1 1 d . . . . . H22A H 0.0248 0.0542 0.2391 0.029 Uiso 1 1 calc R . . . . H22B H 0.2174 0.0138 0.2187 0.029 Uiso 1 1 calc R . . . . C23 C 0.1784(3) 0.1015(2) 0.28058(7) 0.0263(5) Uani 1 1 d . . . . . H23A H 0.2685 0.1411 0.2747 0.032 Uiso 1 1 calc R . . . . H23B H 0.0802 0.1644 0.2969 0.032 Uiso 1 1 calc R . . . . C24 C 0.2451(3) -0.0309(2) 0.31256(7) 0.0249(5) Uani 1 1 d . . . . . H24A H 0.1611 -0.0762 0.3153 0.030 Uiso 1 1 calc R . . . . H24B H 0.3519 -0.0896 0.2981 0.030 Uiso 1 1 calc R . . . . C25 C 0.2783(3) -0.0103(2) 0.36167(7) 0.0253(5) Uani 1 1 d . . . . . H25A H 0.1690 0.0396 0.3775 0.030 Uiso 1 1 calc R . . . . H25B H 0.3515 0.0445 0.3587 0.030 Uiso 1 1 calc R . . . . C26 C 0.3643(3) -0.1423(2) 0.39209(7) 0.0247(5) Uani 1 1 d . . . . . H26A H 0.4758 -0.1904 0.3769 0.030 Uiso 1 1 calc R . . . . H26B H 0.2935 -0.1986 0.3939 0.030 Uiso 1 1 calc R . . . . C27 C 0.3916(3) -0.1231(2) 0.44199(7) 0.0268(5) Uani 1 1 d . . . . . H27A H 0.2797 -0.0795 0.4578 0.032 Uiso 1 1 calc R . . . . H27B H 0.4573 -0.0629 0.4402 0.032 Uiso 1 1 calc R . . . . C28 C 0.4864(3) -0.2552(2) 0.47144(7) 0.0254(5) Uani 1 1 d . . . . . H28A H 0.4227 -0.3165 0.4723 0.031 Uiso 1 1 calc R . . . . H28B H 0.5998 -0.2973 0.4561 0.031 Uiso 1 1 calc R . . . . C29 C 0.5086(3) -0.2369(2) 0.52174(7) 0.0276(5) Uani 1 1 d . . . . . H29A H 0.3950 -0.1976 0.5374 0.033 Uiso 1 1 calc R . . . . H29B H 0.5688 -0.1733 0.5209 0.033 Uiso 1 1 calc R . . . . C30 C 0.6083(3) -0.3682(2) 0.55057(7) 0.0266(5) Uani 1 1 d . . . . . H30A H 0.5481 -0.4319 0.5514 0.032 Uiso 1 1 calc R . . . . H30B H 0.7219 -0.4074 0.5349 0.032 Uiso 1 1 calc R . . . . C31 C 0.6303(3) -0.3500(3) 0.60085(8) 0.0315(6) Uani 1 1 d . . . . . H31A H 0.5168 -0.3139 0.6169 0.038 Uiso 1 1 calc R . . . . H31B H 0.6869 -0.2840 0.6001 0.038 Uiso 1 1 calc R . . . . C32 C 0.7356(3) -0.4810(3) 0.62886(8) 0.0389(7) Uani 1 1 d . . . . . H32A H 0.8483 -0.5174 0.6132 0.058 Uiso 1 1 calc GR . . . . H32B H 0.6776 -0.5455 0.6311 0.058 Uiso 1 1 calc GR . . . . H32C H 0.7473 -0.4627 0.6599 0.058 Uiso 1 1 calc GR . . . . C33 C 1.0139(3) 0.7397(3) 0.22523(8) 0.0292(6) Uani 1 1 d . . . . . C34 C 0.9108(3) 0.8529(3) 0.18996(8) 0.0287(5) Uani 1 1 d . . . . . H34A H 0.8609 0.9374 0.2042 0.034 Uiso 1 1 calc R . . . . H34B H 0.9848 0.8659 0.1625 0.034 Uiso 1 1 calc R . . . . C35 C 0.6032(3) 0.8760(3) 0.20217(8) 0.0314(6) Uani 1 1 d . . . . . H35A H 0.5630 0.9716 0.1923 0.047 Uiso 1 1 calc GR . . . . H35B H 0.6183 0.8614 0.2354 0.047 Uiso 1 1 calc GR . . . . H35C H 0.5196 0.8384 0.1955 0.047 Uiso 1 1 calc GR . . . . C36 C 0.7543(3) 0.8270(2) 0.12446(7) 0.0258(5) Uani 1 1 d . . . . . H36A H 0.7757 0.9083 0.1102 0.031 Uiso 1 1 calc R . . . . H36B H 0.6393 0.8338 0.1175 0.031 Uiso 1 1 calc R . . . . C37 C 0.8893(3) 0.7024(3) 0.10640(8) 0.0255(5) Uani 1 1 d . . . . . C38 C 0.1131(3) 0.0336(3) 0.08227(8) 0.0289(5) Uani 1 1 d . . . . . C39 C 0.0960(3) 0.1447(2) 0.04265(8) 0.0272(5) Uani 1 1 d . . . . . H39A H 0.1446 0.1068 0.0132 0.033 Uiso 1 1 calc R . . . . H39B H -0.0249 0.1996 0.0392 0.033 Uiso 1 1 calc R . . . . C40 C 0.0717(3) 0.3638(2) 0.06782(8) 0.0315(6) Uani 1 1 d . . . . . H40A H 0.0106 0.4139 0.0408 0.047 Uiso 1 1 calc GR . . . . H40B H 0.1363 0.4131 0.0780 0.047 Uiso 1 1 calc GR . . . . H40C H -0.0097 0.3512 0.0928 0.047 Uiso 1 1 calc GR . . . . C41 C 0.3254(3) 0.2443(3) 0.01760(8) 0.0294(5) Uani 1 1 d . . . . . H41A H 0.3422 0.3300 0.0181 0.035 Uiso 1 1 calc R . . . . H41B H 0.2894 0.2416 -0.0132 0.035 Uiso 1 1 calc R . . . . C42 C 0.4891(3) 0.1278(3) 0.02821(8) 0.0286(5) Uani 1 1 d . . . . . B1 B 0.8574(3) 0.6416(3) 0.18826(8) 0.0220(5) Uani 1 1 d . . . . . B2 B 0.3106(3) 0.1317(3) 0.09852(9) 0.0241(6) Uani 1 1 d . . . . . N3 N 0.7069(3) 0.4027(3) 0.01559(9) 0.0503(7) Uani 1 1 d . . . . . C43 C 0.6867(3) 0.3821(3) -0.02097(10) 0.0366(6) Uani 1 1 d . . . . . C44 C 0.6566(3) 0.3587(3) -0.06739(10) 0.0440(7) Uani 1 1 d . . . . . H44A H 0.7106 0.4065 -0.0910 0.066 Uiso 1 1 calc GR . . . . H44B H 0.5343 0.3906 -0.0712 0.066 Uiso 1 1 calc GR . . . . H44C H 0.7049 0.2633 -0.0707 0.066 Uiso 1 1 calc GR . . . . 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 S1 0.0306(3) 0.0225(3) 0.0167(3) -0.0018(2) -0.0031(2) -0.0109(2) S2 0.0326(3) 0.0244(3) 0.0196(3) -0.0039(2) -0.0008(2) -0.0127(2) O1 0.0307(8) 0.0211(9) 0.0254(8) -0.0026(7) -0.0075(6) -0.0061(7) O2 0.0460(11) 0.0441(13) 0.0526(12) -0.0091(10) -0.0243(9) -0.0160(9) O3 0.0283(8) 0.0234(9) 0.0219(8) -0.0027(7) -0.0005(6) -0.0064(7) O4 0.0468(10) 0.0417(12) 0.0219(9) -0.0050(8) 0.0010(7) -0.0199(9) O5 0.0502(10) 0.0252(10) 0.0243(8) 0.0016(7) -0.0070(7) -0.0192(8) O6 0.0526(11) 0.0421(12) 0.0450(11) -0.0040(9) 0.0038(8) -0.0336(10) O7 0.0321(9) 0.0229(9) 0.0301(9) -0.0069(7) -0.0064(7) -0.0026(7) O8 0.0405(10) 0.0451(13) 0.0504(11) -0.0217(10) 0.0161(9) -0.0200(9) N1 0.0263(10) 0.0208(11) 0.0221(9) -0.0023(8) -0.0021(7) -0.0092(8) N2 0.0266(9) 0.0171(10) 0.0181(9) 0.0003(7) -0.0028(7) -0.0064(8) C1 0.0283(11) 0.0170(12) 0.0174(10) -0.0014(8) -0.0060(8) -0.0069(9) C2 0.0310(12) 0.0176(12) 0.0174(10) -0.0002(9) -0.0054(9) -0.0083(9) C3 0.0344(12) 0.0222(13) 0.0192(11) 0.0003(9) -0.0019(9) -0.0115(10) C4 0.0263(11) 0.0203(12) 0.0197(11) 0.0001(9) -0.0036(8) -0.0070(9) C5 0.0307(12) 0.0200(12) 0.0176(10) -0.0004(9) -0.0058(9) -0.0073(10) C6 0.0280(11) 0.0216(13) 0.0178(10) -0.0022(9) -0.0031(9) -0.0053(10) C7 0.0260(11) 0.0178(12) 0.0193(11) 0.0020(9) -0.0069(8) -0.0060(9) C8 0.0300(12) 0.0167(12) 0.0225(11) 0.0006(9) -0.0058(9) -0.0087(9) C9 0.0370(13) 0.0196(12) 0.0185(11) -0.0007(9) -0.0044(9) -0.0109(10) C10 0.0393(13) 0.0207(13) 0.0185(11) -0.0024(9) -0.0051(9) -0.0084(10) C11 0.0328(12) 0.0225(13) 0.0176(11) -0.0025(9) -0.0038(9) -0.0105(10) C12 0.0365(13) 0.0242(13) 0.0201(11) -0.0021(9) -0.0054(9) -0.0111(10) C13 0.0306(12) 0.0240(13) 0.0197(11) -0.0013(9) -0.0052(9) -0.0093(10) C14 0.0323(12) 0.0253(13) 0.0216(11) -0.0036(10) -0.0044(9) -0.0111(10) C15 0.0278(12) 0.0254(13) 0.0208(11) 0.0001(9) -0.0039(9) -0.0085(10) C16 0.0313(12) 0.0245(13) 0.0203(11) -0.0012(9) -0.0047(9) -0.0077(10) C17 0.0278(11) 0.0230(13) 0.0199(11) 0.0000(9) -0.0036(9) -0.0099(10) C18 0.0280(12) 0.0229(13) 0.0228(11) -0.0006(9) -0.0034(9) -0.0072(10) C19 0.0297(12) 0.0236(13) 0.0211(11) -0.0003(9) -0.0044(9) -0.0095(10) C20 0.0387(14) 0.0292(15) 0.0256(12) 0.0007(10) -0.0068(10) -0.0073(11) C21 0.0248(11) 0.0266(13) 0.0227(11) -0.0014(9) -0.0059(9) -0.0088(10) C22 0.0255(11) 0.0255(13) 0.0233(11) -0.0026(9) 0.0005(9) -0.0132(10) C23 0.0316(12) 0.0271(14) 0.0229(11) -0.0004(10) -0.0049(9) -0.0132(10) C24 0.0266(11) 0.0247(13) 0.0229(11) -0.0006(9) -0.0018(9) -0.0089(10) C25 0.0259(11) 0.0254(13) 0.0248(12) 0.0008(10) -0.0025(9) -0.0098(10) C26 0.0291(12) 0.0236(13) 0.0227(11) -0.0019(9) -0.0023(9) -0.0106(10) C27 0.0306(12) 0.0257(14) 0.0243(12) -0.0014(10) -0.0029(9) -0.0102(10) C28 0.0292(12) 0.0242(13) 0.0232(11) -0.0017(9) -0.0040(9) -0.0093(10) C29 0.0314(12) 0.0264(14) 0.0239(12) -0.0043(10) -0.0036(9) -0.0078(10) C30 0.0295(12) 0.0254(14) 0.0238(12) -0.0016(10) -0.0027(9) -0.0084(10) C31 0.0340(13) 0.0314(15) 0.0262(12) -0.0034(11) -0.0028(10) -0.0076(11) C32 0.0397(14) 0.0474(18) 0.0258(13) 0.0039(12) -0.0037(11) -0.0132(13) C33 0.0311(13) 0.0275(14) 0.0286(12) -0.0082(10) -0.0044(10) -0.0070(11) C34 0.0338(13) 0.0231(13) 0.0326(13) -0.0046(10) -0.0054(10) -0.0127(10) C35 0.0288(12) 0.0252(14) 0.0341(13) -0.0029(11) 0.0016(10) -0.0032(10) C36 0.0285(12) 0.0260(13) 0.0227(11) 0.0055(9) -0.0067(9) -0.0109(10) C37 0.0294(12) 0.0284(14) 0.0232(12) 0.0002(10) -0.0023(9) -0.0164(10) C38 0.0331(13) 0.0266(14) 0.0304(13) -0.0091(10) 0.0048(10) -0.0143(11) C39 0.0308(12) 0.0248(13) 0.0284(12) -0.0014(10) -0.0058(9) -0.0121(10) C40 0.0370(13) 0.0178(13) 0.0348(13) -0.0015(10) -0.0081(10) -0.0025(10) C41 0.0356(13) 0.0311(15) 0.0242(12) 0.0025(10) -0.0012(10) -0.0170(11) C42 0.0343(13) 0.0284(14) 0.0291(13) -0.0096(11) -0.0006(10) -0.0162(11) B1 0.0279(13) 0.0162(13) 0.0193(12) 0.0000(10) -0.0039(10) -0.0044(10) B2 0.0305(14) 0.0200(14) 0.0213(13) 0.0011(10) -0.0049(10) -0.0084(11) N3 0.0367(13) 0.0528(18) 0.0575(16) -0.0108(13) -0.0094(11) -0.0073(12) C43 0.0261(13) 0.0279(15) 0.0531(17) 0.0032(13) -0.0072(12) -0.0075(11) C44 0.0458(16) 0.0365(17) 0.0498(17) 0.0022(13) -0.0106(13) -0.0147(13) _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 S1 C1 1.736(2) . ? S1 C4 1.727(2) . ? S2 C5 1.731(2) . ? S2 C8 1.741(2) . ? O1 C33 1.341(3) . ? O1 B1 1.459(3) . ? O2 C33 1.193(3) . ? O3 C37 1.333(3) . ? O3 B1 1.493(3) . ? O4 C37 1.201(3) . ? O5 C38 1.337(3) . ? O5 B2 1.467(3) . ? O6 C38 1.199(3) . ? O7 C42 1.326(3) . ? O7 B2 1.482(3) . ? O8 C42 1.202(3) . ? N1 C34 1.498(3) . ? N1 C35 1.486(3) . ? N1 C36 1.488(3) . ? N1 B1 1.662(3) . ? N2 C39 1.494(3) . ? N2 C40 1.494(3) . ? N2 C41 1.489(3) . ? N2 B2 1.658(3) . ? C1 C2 1.377(3) . ? C1 B1 1.568(4) . ? C2 C3 1.416(3) . ? C2 C9 1.512(3) . ? C3 H3 0.9300 . ? C3 C4 1.373(3) . ? C4 C5 1.452(3) . ? C5 C6 1.363(3) . ? C6 H6 0.9300 . ? C6 C7 1.420(3) . ? C7 C8 1.382(3) . ? C7 C21 1.507(3) . ? C8 B2 1.572(3) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.529(3) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.523(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.526(3) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.519(3) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.515(3) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.522(3) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 C16 1.516(3) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 C17 1.527(3) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 C18 1.520(3) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 C19 1.524(3) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C20 1.519(3) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 C22 1.535(3) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.530(3) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 C24 1.525(3) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C25 1.523(3) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 C26 1.523(3) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 C27 1.525(3) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C27 C28 1.526(3) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C28 C29 1.521(3) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 C30 1.523(3) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 C31 1.520(3) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 C32 1.523(3) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.523(3) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C36 C37 1.508(3) . ? C38 C39 1.501(3) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.500(3) . ? N3 C43 1.141(3) . ? C43 C44 1.450(4) . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 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 C4 S1 C1 93.55(11) . . ? C5 S2 C8 92.97(11) . . ? C33 O1 B1 113.00(18) . . ? C37 O3 B1 113.26(17) . . ? C38 O5 B2 113.44(19) . . ? C42 O7 B2 114.67(17) . . ? C34 N1 B1 101.22(16) . . ? C35 N1 C34 111.24(18) . . ? C35 N1 C36 111.68(16) . . ? C35 N1 B1 115.88(18) . . ? C36 N1 C34 113.10(18) . . ? C36 N1 B1 103.15(16) . . ? C39 N2 B2 103.39(17) . . ? C40 N2 C39 110.98(17) . . ? C40 N2 B2 114.78(16) . . ? C41 N2 C39 112.91(17) . . ? C41 N2 C40 110.93(19) . . ? C41 N2 B2 103.50(16) . . ? C2 C1 S1 109.56(17) . . ? C2 C1 B1 132.0(2) . . ? B1 C1 S1 118.37(15) . . ? C1 C2 C3 113.16(19) . . ? C1 C2 C9 125.8(2) . . ? C3 C2 C9 120.8(2) . . ? C2 C3 H3 122.8 . . ? C4 C3 C2 114.4(2) . . ? C4 C3 H3 122.8 . . ? C3 C4 S1 109.38(18) . . ? C3 C4 C5 127.5(2) . . ? C5 C4 S1 123.09(16) . . ? C4 C5 S2 121.58(17) . . ? C6 C5 S2 110.00(18) . . ? C6 C5 C4 128.4(2) . . ? C5 C6 H6 122.8 . . ? C5 C6 C7 114.43(19) . . ? C7 C6 H6 122.8 . . ? C6 C7 C21 122.23(19) . . ? C8 C7 C6 112.7(2) . . ? C8 C7 C21 125.0(2) . . ? C7 C8 S2 109.83(17) . . ? C7 C8 B2 133.0(2) . . ? B2 C8 S2 116.67(16) . . ? C2 C9 H9A 109.6 . . ? C2 C9 H9B 109.6 . . ? C2 C9 C10 110.22(18) . . ? H9A C9 H9B 108.1 . . ? C10 C9 H9A 109.6 . . ? C10 C9 H9B 109.6 . . ? C9 C10 H10A 108.6 . . ? C9 C10 H10B 108.6 . . ? H10A C10 H10B 107.6 . . ? C11 C10 C9 114.62(19) . . ? C11 C10 H10A 108.6 . . ? C11 C10 H10B 108.6 . . ? C10 C11 H11A 109.2 . . ? C10 C11 H11B 109.2 . . ? C10 C11 C12 111.86(19) . . ? H11A C11 H11B 107.9 . . ? C12 C11 H11A 109.2 . . ? C12 C11 H11B 109.2 . . ? C11 C12 H12A 108.6 . . ? C11 C12 H12B 108.6 . . ? H12A C12 H12B 107.6 . . ? C13 C12 C11 114.50(19) . . ? C13 C12 H12A 108.6 . . ? C13 C12 H12B 108.6 . . ? C12 C13 H13A 109.0 . . ? C12 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? C14 C13 C12 113.03(19) . . ? C14 C13 H13A 109.0 . . ? C14 C13 H13B 109.0 . . ? C13 C14 H14A 108.7 . . ? C13 C14 H14B 108.7 . . ? C13 C14 C15 114.19(19) . . ? H14A C14 H14B 107.6 . . ? C15 C14 H14A 108.7 . . ? C15 C14 H14B 108.7 . . ? C14 C15 H15A 108.8 . . ? C14 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? C16 C15 C14 113.67(19) . . ? C16 C15 H15A 108.8 . . ? C16 C15 H15B 108.8 . . ? C15 C16 H16A 108.7 . . ? C15 C16 H16B 108.7 . . ? C15 C16 C17 114.33(19) . . ? H16A C16 H16B 107.6 . . ? C17 C16 H16A 108.7 . . ? C17 C16 H16B 108.7 . . ? C16 C17 H17A 109.0 . . ? C16 C17 H17B 109.0 . . ? H17A C17 H17B 107.8 . . ? C18 C17 C16 113.11(19) . . ? C18 C17 H17A 109.0 . . ? C18 C17 H17B 109.0 . . ? C17 C18 H18A 108.7 . . ? C17 C18 H18B 108.7 . . ? C17 C18 C19 114.12(19) . . ? H18A C18 H18B 107.6 . . ? C19 C18 H18A 108.7 . . ? C19 C18 H18B 108.7 . . ? C18 C19 H19A 109.1 . . ? C18 C19 H19B 109.1 . . ? H19A C19 H19B 107.9 . . ? C20 C19 C18 112.4(2) . . ? C20 C19 H19A 109.1 . . ? C20 C19 H19B 109.1 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C7 C21 H21A 109.0 . . ? C7 C21 H21B 109.0 . . ? C7 C21 C22 112.96(17) . . ? H21A C21 H21B 107.8 . . ? C22 C21 H21A 109.0 . . ? C22 C21 H21B 109.0 . . ? C21 C22 H22A 108.7 . . ? C21 C22 H22B 108.7 . . ? H22A C22 H22B 107.6 . . ? C23 C22 C21 114.2(2) . . ? C23 C22 H22A 108.7 . . ? C23 C22 H22B 108.7 . . ? C22 C23 H23A 108.8 . . ? C22 C23 H23B 108.8 . . ? H23A C23 H23B 107.7 . . ? C24 C23 C22 113.6(2) . . ? C24 C23 H23A 108.8 . . ? C24 C23 H23B 108.8 . . ? C23 C24 H24A 109.0 . . ? C23 C24 H24B 109.0 . . ? H24A C24 H24B 107.8 . . ? C25 C24 C23 113.1(2) . . ? C25 C24 H24A 109.0 . . ? C25 C24 H24B 109.0 . . ? C24 C25 H25A 108.9 . . ? C24 C25 H25B 108.9 . . ? C24 C25 C26 113.6(2) . . ? H25A C25 H25B 107.7 . . ? C26 C25 H25A 108.9 . . ? C26 C25 H25B 108.9 . . ? C25 C26 H26A 108.7 . . ? C25 C26 H26B 108.7 . . ? C25 C26 C27 114.02(19) . . ? H26A C26 H26B 107.6 . . ? C27 C26 H26A 108.7 . . ? C27 C26 H26B 108.7 . . ? C26 C27 H27A 108.8 . . ? C26 C27 H27B 108.8 . . ? C26 C27 C28 113.72(19) . . ? H27A C27 H27B 107.7 . . ? C28 C27 H27A 108.8 . . ? C28 C27 H27B 108.8 . . ? C27 C28 H28A 108.8 . . ? C27 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C29 C28 C27 113.84(19) . . ? C29 C28 H28A 108.8 . . ? C29 C28 H28B 108.8 . . ? C28 C29 H29A 108.8 . . ? C28 C29 H29B 108.8 . . ? C28 C29 C30 113.74(19) . . ? H29A C29 H29B 107.7 . . ? C30 C29 H29A 108.8 . . ? C30 C29 H29B 108.8 . . ? C29 C30 H30A 108.8 . . ? C29 C30 H30B 108.8 . . ? H30A C30 H30B 107.7 . . ? C31 C30 C29 113.7(2) . . ? C31 C30 H30A 108.8 . . ? C31 C30 H30B 108.8 . . ? C30 C31 H31A 108.9 . . ? C30 C31 H31B 108.9 . . ? C30 C31 C32 113.3(2) . . ? H31A C31 H31B 107.7 . . ? C32 C31 H31A 108.9 . . ? C32 C31 H31B 108.9 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O1 C33 C34 110.32(19) . . ? O2 C33 O1 124.5(2) . . ? O2 C33 C34 125.2(2) . . ? N1 C34 C33 106.1(2) . . ? N1 C34 H34A 110.5 . . ? N1 C34 H34B 110.5 . . ? C33 C34 H34A 110.5 . . ? C33 C34 H34B 110.5 . . ? H34A C34 H34B 108.7 . . ? N1 C35 H35A 109.5 . . ? N1 C35 H35B 109.5 . . ? N1 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N1 C36 H36A 110.7 . . ? N1 C36 H36B 110.7 . . ? N1 C36 C37 105.17(17) . . ? H36A C36 H36B 108.8 . . ? C37 C36 H36A 110.7 . . ? C37 C36 H36B 110.7 . . ? O3 C37 C36 110.91(18) . . ? O4 C37 O3 123.9(2) . . ? O4 C37 C36 125.2(2) . . ? O5 C38 C39 111.6(2) . . ? O6 C38 O5 123.4(2) . . ? O6 C38 C39 125.0(2) . . ? N2 C39 C38 106.57(18) . . ? N2 C39 H39A 110.4 . . ? N2 C39 H39B 110.4 . . ? C38 C39 H39A 110.4 . . ? C38 C39 H39B 110.4 . . ? H39A C39 H39B 108.6 . . ? N2 C40 H40A 109.5 . . ? N2 C40 H40B 109.5 . . ? N2 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N2 C41 H41A 110.5 . . ? N2 C41 H41B 110.5 . . ? N2 C41 C42 106.02(19) . . ? H41A C41 H41B 108.7 . . ? C42 C41 H41A 110.5 . . ? C42 C41 H41B 110.5 . . ? O7 C42 C41 110.63(19) . . ? O8 C42 O7 124.0(2) . . ? O8 C42 C41 125.3(2) . . ? O1 B1 O3 111.72(18) . . ? O1 B1 N1 102.11(18) . . ? O1 B1 C1 115.08(19) . . ? O3 B1 N1 98.69(17) . . ? O3 B1 C1 112.33(19) . . ? C1 B1 N1 115.39(18) . . ? O5 B2 O7 110.5(2) . . ? O5 B2 N2 102.06(17) . . ? O5 B2 C8 114.99(19) . . ? O7 B2 N2 100.03(16) . . ? O7 B2 C8 112.47(19) . . ? C8 B2 N2 115.40(19) . . ? N3 C43 C44 178.5(3) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? 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 S1 C1 C2 C3 0.0(2) . . . . ? S1 C1 C2 C9 174.87(17) . . . . ? S1 C1 B1 O1 -144.61(16) . . . . ? S1 C1 B1 O3 -15.3(2) . . . . ? S1 C1 B1 N1 96.8(2) . . . . ? S1 C4 C5 S2 20.5(3) . . . . ? S1 C4 C5 C6 -162.09(19) . . . . ? S2 C5 C6 C7 -0.3(2) . . . . ? S2 C8 B2 O5 154.70(16) . . . . ? S2 C8 B2 O7 27.1(3) . . . . ? S2 C8 B2 N2 -86.8(2) . . . . ? O1 C33 C34 N1 13.6(2) . . . . ? O2 C33 C34 N1 -166.6(2) . . . . ? O5 C38 C39 N2 -7.5(2) . . . . ? O6 C38 C39 N2 172.5(2) . . . . ? N1 C36 C37 O3 11.8(3) . . . . ? N1 C36 C37 O4 -169.6(2) . . . . ? N2 C41 C42 O7 -14.3(3) . . . . ? N2 C41 C42 O8 167.6(2) . . . . ? C1 S1 C4 C3 0.54(17) . . . . ? C1 S1 C4 C5 -177.93(19) . . . . ? C1 C2 C3 C4 0.5(3) . . . . ? C1 C2 C9 C10 -102.4(3) . . . . ? C2 C1 B1 O1 37.3(3) . . . . ? C2 C1 B1 O3 166.7(2) . . . . ? C2 C1 B1 N1 -81.3(3) . . . . ? C2 C3 C4 S1 -0.7(2) . . . . ? C2 C3 C4 C5 177.7(2) . . . . ? C2 C9 C10 C11 -174.5(2) . . . . ? C3 C2 C9 C10 72.1(3) . . . . ? C3 C4 C5 S2 -157.71(19) . . . . ? C3 C4 C5 C6 19.7(4) . . . . ? C4 S1 C1 C2 -0.30(17) . . . . ? C4 S1 C1 B1 -178.78(17) . . . . ? C4 C5 C6 C7 -178.0(2) . . . . ? C5 S2 C8 C7 -1.46(17) . . . . ? C5 S2 C8 B2 171.80(17) . . . . ? C5 C6 C7 C8 -0.8(3) . . . . ? C5 C6 C7 C21 177.79(19) . . . . ? C6 C7 C8 S2 1.5(2) . . . . ? C6 C7 C8 B2 -170.2(2) . . . . ? C6 C7 C21 C22 -89.2(3) . . . . ? C7 C8 B2 O5 -34.0(3) . . . . ? C7 C8 B2 O7 -161.6(2) . . . . ? C7 C8 B2 N2 84.5(3) . . . . ? C7 C21 C22 C23 70.4(2) . . . . ? C8 S2 C5 C4 178.86(18) . . . . ? C8 S2 C5 C6 1.00(17) . . . . ? C8 C7 C21 C22 89.2(3) . . . . ? C9 C2 C3 C4 -174.73(19) . . . . ? C9 C10 C11 C12 178.2(2) . . . . ? C10 C11 C12 C13 -179.2(2) . . . . ? C11 C12 C13 C14 178.6(2) . . . . ? C12 C13 C14 C15 178.4(2) . . . . ? C13 C14 C15 C16 178.5(2) . . . . ? C14 C15 C16 C17 177.7(2) . . . . ? C15 C16 C17 C18 178.35(19) . . . . ? C16 C17 C18 C19 178.25(19) . . . . ? C17 C18 C19 C20 177.6(2) . . . . ? C21 C7 C8 S2 -177.04(17) . . . . ? C21 C7 C8 B2 11.2(4) . . . . ? C21 C22 C23 C24 -173.66(18) . . . . ? C22 C23 C24 C25 -172.89(19) . . . . ? C23 C24 C25 C26 -173.36(19) . . . . ? C24 C25 C26 C27 -177.66(19) . . . . ? C25 C26 C27 C28 -176.95(19) . . . . ? C26 C27 C28 C29 -178.1(2) . . . . ? C27 C28 C29 C30 -178.1(2) . . . . ? C28 C29 C30 C31 -179.9(2) . . . . ? C29 C30 C31 C32 -178.0(2) . . . . ? C33 O1 B1 O3 84.8(2) . . . . ? C33 O1 B1 N1 -19.8(2) . . . . ? C33 O1 B1 C1 -145.5(2) . . . . ? C34 N1 C36 C37 83.6(2) . . . . ? C34 N1 B1 O1 26.1(2) . . . . ? C34 N1 B1 O3 -88.51(18) . . . . ? C34 N1 B1 C1 151.62(18) . . . . ? C35 N1 C34 C33 100.2(2) . . . . ? C35 N1 C36 C37 -150.0(2) . . . . ? C35 N1 B1 O1 -94.4(2) . . . . ? C35 N1 B1 O3 151.05(17) . . . . ? C35 N1 B1 C1 31.2(3) . . . . ? C36 N1 C34 C33 -133.20(19) . . . . ? C36 N1 B1 O1 143.26(17) . . . . ? C36 N1 B1 O3 28.7(2) . . . . ? C36 N1 B1 C1 -91.2(2) . . . . ? C37 O3 B1 O1 -130.3(2) . . . . ? C37 O3 B1 N1 -23.5(2) . . . . ? C37 O3 B1 C1 98.6(2) . . . . ? C38 O5 B2 O7 -92.2(2) . . . . ? C38 O5 B2 N2 13.5(2) . . . . ? C38 O5 B2 C8 139.19(19) . . . . ? C39 N2 C41 C42 -89.7(2) . . . . ? C39 N2 B2 O5 -16.8(2) . . . . ? C39 N2 B2 O7 96.84(19) . . . . ? C39 N2 B2 C8 -142.2(2) . . . . ? C40 N2 C39 C38 -108.9(2) . . . . ? C40 N2 C41 C42 145.01(19) . . . . ? C40 N2 B2 O5 104.2(2) . . . . ? C40 N2 B2 O7 -142.14(19) . . . . ? C40 N2 B2 C8 -21.2(3) . . . . ? C41 N2 C39 C38 125.81(19) . . . . ? C41 N2 B2 O5 -134.77(18) . . . . ? C41 N2 B2 O7 -21.1(2) . . . . ? C41 N2 B2 C8 99.8(2) . . . . ? C42 O7 B2 O5 120.9(2) . . . . ? C42 O7 B2 N2 13.8(2) . . . . ? C42 O7 B2 C8 -109.1(2) . . . . ? B1 O1 C33 O2 -174.5(2) . . . . ? B1 O1 C33 C34 5.3(3) . . . . ? B1 O3 C37 O4 -169.4(2) . . . . ? B1 O3 C37 C36 9.3(3) . . . . ? B1 N1 C34 C33 -23.5(2) . . . . ? B1 N1 C36 C37 -24.9(2) . . . . ? B1 C1 C2 C3 178.2(2) . . . . ? B1 C1 C2 C9 -6.9(4) . . . . ? B2 O5 C38 O6 175.3(2) . . . . ? B2 O5 C38 C39 -4.8(3) . . . . ? B2 O7 C42 O8 177.2(2) . . . . ? B2 O7 C42 C41 -0.9(3) . . . . ? B2 N2 C39 C38 14.6(2) . . . . ? B2 N2 C41 C42 21.4(2) . . . . ? _shelx_res_file ; TITL amji347 in P-1 #2 REM reset to P-1 #2 CELL 0.71073 8.286004 10.617738 28.689025 82.1581 83.8154 69.0358 ZERR 2 0.000221 0.000418 0.001057 0.0032 0.0026 0.003 LATT 1 SFAC C H B N O S UNIT 88 138 4 6 16 4 L.S. 20 PLAN 20 BOND MORE -1 BOND $H CONF fmap 2 acta 52 REM REM REM WGHT 0.041900 0.993100 FVAR 3.13685 S1 6 0.668783 0.493960 0.158121 11.00000 0.03064 0.02247 = 0.01673 -0.00184 -0.00310 -0.01094 S2 6 0.500284 0.271891 0.131501 11.00000 0.03256 0.02441 = 0.01964 -0.00394 -0.00083 -0.01271 O1 5 0.973960 0.628157 0.224768 11.00000 0.03074 0.02114 = 0.02542 -0.00256 -0.00752 -0.00613 O2 5 1.116248 0.748070 0.249810 11.00000 0.04603 0.04413 = 0.05259 -0.00912 -0.02430 -0.01601 O3 5 0.953784 0.608493 0.141906 11.00000 0.02833 0.02344 = 0.02189 -0.00270 -0.00052 -0.00643 O4 5 0.931718 0.687357 0.065597 11.00000 0.04679 0.04175 = 0.02187 -0.00503 0.00102 -0.01995 O5 5 0.223790 0.032718 0.113023 11.00000 0.05022 0.02523 = 0.02427 0.00164 -0.00701 -0.01920 O6 5 0.037795 -0.045392 0.086374 11.00000 0.05257 0.04212 = 0.04498 -0.00398 0.00375 -0.03363 O7 5 0.476990 0.068715 0.071591 11.00000 0.03215 0.02286 = 0.03014 -0.00694 -0.00643 -0.00265 O8 5 0.616431 0.093786 0.001857 11.00000 0.04051 0.04509 = 0.05045 -0.02168 0.01610 -0.01996 N1 4 0.771194 0.808984 0.176294 11.00000 0.02628 0.02080 = 0.02211 -0.00232 -0.00209 -0.00920 N2 4 0.193057 0.228657 0.055171 11.00000 0.02657 0.01707 = 0.01813 0.00034 -0.00280 -0.00641 C1 1 0.724135 0.566517 0.201812 11.00000 0.02825 0.01697 = 0.01739 -0.00137 -0.00600 -0.00690 C2 1 0.632529 0.547409 0.243522 11.00000 0.03097 0.01760 = 0.01735 -0.00017 -0.00541 -0.00832 C3 1 0.520631 0.475583 0.239621 11.00000 0.03437 0.02221 = 0.01920 0.00029 -0.00189 -0.01151 AFIX 43 H3 2 0.450097 0.455724 0.264839 11.00000 -1.20000 AFIX 0 C4 1 0.525032 0.437742 0.195493 11.00000 0.02627 0.02030 = 0.01967 0.00008 -0.00364 -0.00696 C5 1 0.430702 0.359669 0.180732 11.00000 0.03072 0.02004 = 0.01762 -0.00039 -0.00576 -0.00725 C6 1 0.286060 0.338526 0.202062 11.00000 0.02799 0.02156 = 0.01780 -0.00222 -0.00314 -0.00526 AFIX 43 H6 2 0.229667 0.377010 0.229237 11.00000 -1.20000 AFIX 0 C7 1 0.228659 0.252893 0.179354 11.00000 0.02603 0.01780 = 0.01925 0.00204 -0.00686 -0.00605 C8 1 0.330757 0.208965 0.139286 11.00000 0.02997 0.01674 = 0.02247 0.00063 -0.00581 -0.00870 C9 1 0.654292 0.585711 0.290698 11.00000 0.03696 0.01961 = 0.01854 -0.00069 -0.00437 -0.01088 AFIX 23 H9A 2 0.541402 0.627596 0.306357 11.00000 -1.20000 H9B 2 0.713368 0.650971 0.285985 11.00000 -1.20000 AFIX 0 C10 1 0.758975 0.459843 0.321591 11.00000 0.03933 0.02073 = 0.01850 -0.00240 -0.00514 -0.00841 AFIX 23 H10A 2 0.705452 0.391625 0.323012 11.00000 -1.20000 H10B 2 0.874520 0.423429 0.306690 11.00000 -1.20000 AFIX 0 C11 1 0.774247 0.484610 0.371702 11.00000 0.03282 0.02253 = 0.01761 -0.00248 -0.00377 -0.01050 AFIX 23 H11A 2 0.659212 0.522885 0.386695 11.00000 -1.20000 H11B 2 0.832027 0.549968 0.370692 11.00000 -1.20000 AFIX 0 C12 1 0.875310 0.354207 0.400977 11.00000 0.03651 0.02425 = 0.02014 -0.00208 -0.00543 -0.01108 AFIX 23 H12A 2 0.818127 0.288791 0.401162 11.00000 -1.20000 H12B 2 0.990214 0.316931 0.385794 11.00000 -1.20000 AFIX 0 C13 1 0.893137 0.371673 0.451638 11.00000 0.03060 0.02395 = 0.01969 -0.00131 -0.00519 -0.00928 AFIX 23 H13A 2 0.953370 0.434967 0.451656 11.00000 -1.20000 H13B 2 0.778561 0.410576 0.466814 11.00000 -1.20000 AFIX 0 C14 1 0.990367 0.239672 0.479942 11.00000 0.03230 0.02532 = 0.02164 -0.00358 -0.00435 -0.01106 AFIX 23 H14A 2 1.103459 0.199678 0.464112 11.00000 -1.20000 H14B 2 0.928262 0.177428 0.480454 11.00000 -1.20000 AFIX 0 C15 1 1.014435 0.254663 0.530496 11.00000 0.02775 0.02535 = 0.02080 0.00014 -0.00388 -0.00852 AFIX 23 H15A 2 1.079400 0.314862 0.530042 11.00000 -1.20000 H15B 2 0.901596 0.296705 0.546157 11.00000 -1.20000 AFIX 0 C16 1 1.107760 0.121467 0.558803 11.00000 0.03128 0.02454 = 0.02034 -0.00116 -0.00475 -0.00769 AFIX 23 H16A 2 1.218477 0.077776 0.542375 11.00000 -1.20000 H16B 2 1.040303 0.062716 0.560220 11.00000 -1.20000 AFIX 0 C17 1 1.139264 0.135334 0.609019 11.00000 0.02784 0.02303 = 0.01995 -0.00004 -0.00360 -0.00988 AFIX 23 H17A 2 1.209995 0.191554 0.607741 11.00000 -1.20000 H17B 2 1.029095 0.181013 0.625342 11.00000 -1.20000 AFIX 0 C18 1 1.228382 -0.000125 0.636957 11.00000 0.02805 0.02290 = 0.02276 -0.00062 -0.00336 -0.00721 AFIX 23 H18A 2 1.336590 -0.046881 0.619983 11.00000 -1.20000 H18B 2 1.155798 -0.055114 0.638898 11.00000 -1.20000 AFIX 0 C19 1 1.266214 0.011269 0.686743 11.00000 0.02974 0.02355 = 0.02108 -0.00027 -0.00435 -0.00952 AFIX 23 H19A 2 1.343317 0.062504 0.684982 11.00000 -1.20000 H19B 2 1.158994 0.060787 0.703551 11.00000 -1.20000 AFIX 0 C20 1 1.348457 -0.126428 0.714082 11.00000 0.03873 0.02921 = 0.02563 0.00072 -0.00675 -0.00728 AFIX 137 H20A 2 1.453575 -0.176552 0.697298 11.00000 -1.50000 H20B 2 1.269717 -0.175466 0.717569 11.00000 -1.50000 H20C 2 1.374067 -0.114306 0.744659 11.00000 -1.50000 AFIX 0 C21 1 0.074753 0.213638 0.198619 11.00000 0.02485 0.02662 = 0.02271 -0.00136 -0.00591 -0.00881 AFIX 23 H21A 2 0.019323 0.199892 0.172603 11.00000 -1.20000 H21B 2 -0.008315 0.287631 0.214471 11.00000 -1.20000 AFIX 0 C22 1 0.123368 0.084331 0.233310 11.00000 0.02548 0.02549 = 0.02335 -0.00257 0.00047 -0.01316 AFIX 23 H22A 2 0.024797 0.054158 0.239142 11.00000 -1.20000 H22B 2 0.217402 0.013783 0.218726 11.00000 -1.20000 AFIX 0 C23 1 0.178409 0.101495 0.280582 11.00000 0.03161 0.02706 = 0.02294 -0.00040 -0.00494 -0.01320 AFIX 23 H23A 2 0.268500 0.141112 0.274678 11.00000 -1.20000 H23B 2 0.080187 0.164408 0.296860 11.00000 -1.20000 AFIX 0 C24 1 0.245110 -0.030879 0.312563 11.00000 0.02661 0.02472 = 0.02290 -0.00063 -0.00178 -0.00892 AFIX 23 H24A 2 0.161052 -0.076233 0.315349 11.00000 -1.20000 H24B 2 0.351906 -0.089606 0.298091 11.00000 -1.20000 AFIX 0 C25 1 0.278346 -0.010273 0.361666 11.00000 0.02587 0.02535 = 0.02476 0.00077 -0.00251 -0.00984 AFIX 23 H25A 2 0.168970 0.039631 0.377462 11.00000 -1.20000 H25B 2 0.351540 0.044494 0.358686 11.00000 -1.20000 AFIX 0 C26 1 0.364343 -0.142286 0.392089 11.00000 0.02911 0.02362 = 0.02265 -0.00185 -0.00231 -0.01060 AFIX 23 H26A 2 0.475776 -0.190367 0.376851 11.00000 -1.20000 H26B 2 0.293478 -0.198587 0.393912 11.00000 -1.20000 AFIX 0 C27 1 0.391610 -0.123092 0.441991 11.00000 0.03060 0.02568 = 0.02429 -0.00144 -0.00289 -0.01023 AFIX 23 H27A 2 0.279672 -0.079484 0.457848 11.00000 -1.20000 H27B 2 0.457270 -0.062902 0.440200 11.00000 -1.20000 AFIX 0 C28 1 0.486372 -0.255203 0.471438 11.00000 0.02920 0.02419 = 0.02325 -0.00168 -0.00398 -0.00932 AFIX 23 H28A 2 0.422736 -0.316528 0.472327 11.00000 -1.20000 H28B 2 0.599820 -0.297281 0.456100 11.00000 -1.20000 AFIX 0 C29 1 0.508573 -0.236909 0.521740 11.00000 0.03137 0.02645 = 0.02394 -0.00425 -0.00358 -0.00783 AFIX 23 H29A 2 0.395008 -0.197648 0.537421 11.00000 -1.20000 H29B 2 0.568849 -0.173265 0.520867 11.00000 -1.20000 AFIX 0 C30 1 0.608305 -0.368247 0.550575 11.00000 0.02946 0.02539 = 0.02382 -0.00163 -0.00266 -0.00843 AFIX 23 H30A 2 0.548109 -0.431931 0.551415 11.00000 -1.20000 H30B 2 0.721925 -0.407449 0.534916 11.00000 -1.20000 AFIX 0 C31 1 0.630286 -0.349979 0.600851 11.00000 0.03403 0.03145 = 0.02617 -0.00338 -0.00284 -0.00763 AFIX 23 H31A 2 0.516757 -0.313946 0.616917 11.00000 -1.20000 H31B 2 0.686913 -0.283961 0.600083 11.00000 -1.20000 AFIX 0 C32 1 0.735609 -0.481041 0.628861 11.00000 0.03972 0.04743 = 0.02581 0.00390 -0.00367 -0.01318 AFIX 137 H32A 2 0.848289 -0.517423 0.613205 11.00000 -1.50000 H32B 2 0.677567 -0.545546 0.631090 11.00000 -1.50000 H32C 2 0.747343 -0.462745 0.659939 11.00000 -1.50000 AFIX 0 C33 1 1.013940 0.739691 0.225233 11.00000 0.03106 0.02747 = 0.02862 -0.00818 -0.00444 -0.00703 C34 1 0.910848 0.852906 0.189962 11.00000 0.03375 0.02315 = 0.03265 -0.00457 -0.00535 -0.01274 AFIX 23 H34A 2 0.860885 0.937419 0.204189 11.00000 -1.20000 H34B 2 0.984805 0.865899 0.162530 11.00000 -1.20000 AFIX 0 C35 1 0.603152 0.876035 0.202171 11.00000 0.02880 0.02523 = 0.03411 -0.00294 0.00159 -0.00319 AFIX 137 H35A 2 0.562982 0.971618 0.192254 11.00000 -1.50000 H35B 2 0.618343 0.861352 0.235426 11.00000 -1.50000 H35C 2 0.519589 0.838445 0.195549 11.00000 -1.50000 AFIX 0 C36 1 0.754339 0.827038 0.124458 11.00000 0.02847 0.02601 = 0.02269 0.00550 -0.00667 -0.01087 AFIX 23 H36A 2 0.775651 0.908332 0.110187 11.00000 -1.20000 H36B 2 0.639344 0.833824 0.117499 11.00000 -1.20000 AFIX 0 C37 1 0.889260 0.702422 0.106400 11.00000 0.02940 0.02839 = 0.02316 0.00023 -0.00228 -0.01642 C38 1 0.113070 0.033572 0.082265 11.00000 0.03307 0.02659 = 0.03040 -0.00910 0.00484 -0.01429 C39 1 0.095969 0.144743 0.042649 11.00000 0.03077 0.02483 = 0.02844 -0.00139 -0.00579 -0.01215 AFIX 23 H39A 2 0.144585 0.106821 0.013215 11.00000 -1.20000 H39B 2 -0.024933 0.199596 0.039174 11.00000 -1.20000 AFIX 0 C40 1 0.071731 0.363778 0.067819 11.00000 0.03695 0.01779 = 0.03483 -0.00153 -0.00814 -0.00245 AFIX 137 H40A 2 0.010636 0.413901 0.040753 11.00000 -1.50000 H40B 2 0.136291 0.413080 0.078014 11.00000 -1.50000 H40C 2 -0.009693 0.351177 0.092818 11.00000 -1.50000 AFIX 0 C41 1 0.325365 0.244321 0.017600 11.00000 0.03565 0.03114 = 0.02421 0.00249 -0.00125 -0.01701 AFIX 23 H41A 2 0.342190 0.329964 0.018063 11.00000 -1.20000 H41B 2 0.289424 0.241571 -0.013211 11.00000 -1.20000 AFIX 0 C42 1 0.489135 0.127769 0.028210 11.00000 0.03429 0.02845 = 0.02908 -0.00961 -0.00064 -0.01622 B1 3 0.857380 0.641643 0.188257 11.00000 0.02787 0.01617 = 0.01929 -0.00004 -0.00392 -0.00435 B2 3 0.310574 0.131733 0.098524 11.00000 0.03050 0.02002 = 0.02126 0.00113 -0.00495 -0.00840 N3 4 0.706865 0.402745 0.015589 11.00000 0.03669 0.05283 = 0.05751 -0.01076 -0.00940 -0.00731 C43 1 0.686723 0.382085 -0.020975 11.00000 0.02608 0.02794 = 0.05307 0.00315 -0.00717 -0.00755 C44 1 0.656586 0.358660 -0.067391 11.00000 0.04578 0.03649 = 0.04984 0.00225 -0.01061 -0.01471 AFIX 137 H44A 2 0.710618 0.406508 -0.091023 11.00000 -1.50000 H44B 2 0.534289 0.390639 -0.071196 11.00000 -1.50000 H44C 2 0.704903 0.263329 -0.070672 11.00000 -1.50000 AFIX 0 HKLF 4 REM amji347 in P-1 #2 REM R1 = 0.0565 for 7536 Fo > 4sig(Fo) and 0.0864 for all 10602 data REM 537 parameters refined using 0 restraints END WGHT 0.0419 0.9918 REM Highest difference peak 0.276, deepest hole -0.278, 1-sigma level 0.058 Q1 1 1.3203 -0.0563 0.6971 11.00000 0.05 0.28 Q2 1 0.7963 0.5925 0.2063 11.00000 0.05 0.27 Q3 1 0.8528 0.4139 0.3841 11.00000 0.05 0.27 Q4 1 0.2662 -0.0221 0.3372 11.00000 0.05 0.27 Q5 1 1.0087 0.2394 0.5067 11.00000 0.05 0.26 Q6 1 0.7170 0.5320 0.2279 11.00000 0.05 0.26 Q7 1 1.2378 0.0037 0.6659 11.00000 0.05 0.26 Q8 1 0.3164 0.1760 0.1663 11.00000 0.05 0.24 Q9 1 0.1542 0.2359 0.1878 11.00000 0.05 0.24 Q10 1 0.3222 -0.0759 0.3738 11.00000 0.05 0.24 Q11 1 0.4419 -0.1794 0.4621 11.00000 0.05 0.24 Q12 1 0.3871 0.2543 0.1301 11.00000 0.05 0.24 Q13 1 0.9755 0.3007 0.4579 11.00000 0.05 0.23 Q14 1 0.3970 0.1816 0.0245 11.00000 0.05 0.23 Q15 1 0.5766 0.4545 0.1778 11.00000 0.05 0.23 Q16 1 0.4374 0.4311 0.1887 11.00000 0.05 0.23 Q17 1 0.3434 0.1447 0.1257 11.00000 0.05 0.23 Q18 1 0.7004 0.5406 0.1849 11.00000 0.05 0.23 Q19 1 0.4942 0.3215 0.1598 11.00000 0.05 0.23 Q20 1 0.8350 0.8358 0.1824 11.00000 0.05 0.23 ; _shelx_res_checksum 1505 _shelx_hkl_file ; 0 0 5 25753.3 447.659 1 0 0 -5 26058.7 451.216 1 0 0 -6 251.039 63.1579 1 0 0 6 259.396 63.6355 1 0 0 -7 9144.17 313.725 1 0 0 7 8732.03 312.333 1 0 0 -8 1290.91 133.296 1 0 0 8 1385.67 144.114 1 0 0 9 1493.07 163.679 1 0 0 -9 1159.49 144.748 1 0 0 10 4029.40 269.261 1 0 0 -10 3371.17 236.862 1 0 0 -11 15181.7 512.849 1 0 0 11 15414.5 532.455 1 0 0 12 45547.1 951.202 1 0 0 13 76007.4 1285.00 1 0 0 14 1384.44 196.461 1 0 0 15 12319.4 561.744 1 0 0 16 17798.8 702.583 1 0 0 17 2067.75 254.985 1 0 0 18 5620.11 427.951 1 0 0 -18 4654.94 355.414 6 0 0 19 7428.23 506.543 1 0 0 -19 7246.39 451.307 6 0 0 20 835.885 195.859 1 0 0 -20 920.058 177.883 6 0 0 21 186.525 95.9961 1 0 0 -21 247.833 108.460 6 0 0 -22 214.350 105.136 6 0 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302.742 165.488 6 1 -9 -23 1115.30 303.006 6 -1 9 23 1161.02 256.047 4 1 -9 -22 459.791 223.562 6 -1 9 22 339.242 140.800 4 1 -9 -21 230.918 166.610 6 -1 9 21 516.032 166.455 4 1 -9 -20 1766.19 360.057 6 1 -9 -19 110.006 155.969 6 1 -9 -18-105.397 159.597 6 1 -9 -17 486.127 151.822 6 1 -9 -16-139.364 110.372 6 1 -9 -16 83.1802 129.974 1 1 -9 -15 2740.01 414.547 6 1 -9 -15 3016.84 499.477 1 1 -9 -14 324.876 160.136 6 1 -9 -14 363.602 213.077 1 1 -9 -13 797.692 288.966 1 1 -9 -13 742.689 232.109 6 1 -9 -12-56.5864 109.736 6 1 -9 -12-26.2188 173.381 1 1 -9 -11-5.84694 119.096 6 1 -9 -11 265.381 150.689 1 1 -9 -10 119.240 157.947 1 1 -9 -10 432.196 175.004 6 1 -9 -9 2908.77 474.249 1 1 -9 -9 3229.68 430.918 6 1 -9 -8 3405.46 439.501 6 1 -9 -8 2555.29 428.608 1 1 -9 -7 217.917 127.008 6 1 -9 -7 354.460 180.136 1 1 -9 -6 222.116 131.308 1 1 -9 -6 83.4273 120.725 6 1 -9 -5 1641.59 343.897 1 1 -9 -4 11585.4 883.312 1 1 -9 -3 2884.74 438.586 1 1 -9 -2 8490.24 743.615 1 1 -9 -1 9346.32 772.155 1 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665.180 1 1 -7 2 4356.16 457.858 1 1 -7 3 460.051 170.446 1 1 -7 4 330.592 138.763 1 1 -7 5 1689.40 293.289 1 1 -7 6 136.138 116.269 1 1 -7 7 478.393 154.029 1 1 -7 8 64.1632 77.9969 1 1 -7 9 460.912 154.215 1 1 -7 10 3528.01 409.818 1 1 -7 11 7975.23 628.483 1 1 -7 12 1206.33 247.401 1 1 -7 13 2236.17 333.630 1 1 -7 14 5047.11 500.918 1 1 -7 15 1193.82 270.165 1 1 -7 16 2959.18 383.267 1 -1 7 -17 7464.20 513.860 4 1 -7 17 7912.38 628.279 1 -1 7 -18 3942.55 376.363 4 1 -7 18 4154.55 464.802 1 1 -7 19 578.975 182.504 1 -1 7 -19 438.991 134.054 4 -1 7 -20 505.507 158.444 4 1 -7 20 649.477 203.907 1 1 -7 21 3108.54 413.129 1 1 -7 22 1608.29 302.279 1 1 -7 23 453.123 166.041 1 1 -7 24 2529.32 378.417 1 1 -7 25 351.617 169.929 1 1 -7 26 1137.88 277.594 1 1 -7 27-55.9861 105.897 1 1 -7 28 13.3801 89.3164 1 1 -7 29 833.036 245.003 1 1 -6 -32 483.166 226.596 6 1 -6 -31 2982.80 460.630 6 1 -6 -30 3675.30 506.835 6 1 -6 -29 2749.98 432.250 6 1 -6 -28 1345.73 305.257 6 1 -6 -27-61.6492 124.403 6 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460.285 1 -1 6 6 5181.36 256.054 5 1 -6 -6 4782.69 400.912 6 1 -6 -5-151.027 101.834 1 -1 6 5 56.3882 52.9007 5 1 -6 -5-7.71453 73.2960 6 1 -6 -4 5024.24 414.092 6 -1 6 4 5539.50 296.708 5 1 -6 -4 5551.24 480.475 1 1 -6 -3 3933.63 355.924 6 1 -6 -3 3762.98 399.027 1 -1 6 3 3493.77 248.135 5 1 -6 -2 1586.20 281.347 1 1 -6 -2 1538.43 222.421 6 1 -6 -1 211.313 97.5883 6 1 -6 -1 247.755 136.173 1 1 -6 0 2443.53 318.877 1 1 -6 1 22025.9 938.232 1 1 -6 2 14270.8 751.281 1 1 -6 3 833.759 194.246 1 1 -6 4 2918.21 345.494 1 1 -6 5 5524.61 466.204 1 1 -6 6 163.859 120.725 1 1 -6 7 2025.38 289.068 1 1 -6 8 1299.60 243.843 1 1 -6 9 1067.50 219.883 1 1 -6 10 88.8473 104.365 1 1 -6 11 2416.11 318.208 1 1 -6 12 1980.92 285.080 1 1 -6 13 49.0278 67.8185 1 1 -6 14 1537.19 263.516 1 1 -6 15 1905.97 285.961 1 1 -6 16 1296.37 251.031 1 1 -6 17 1983.11 309.476 1 -1 6 -17 1685.97 231.032 4 -1 6 -18 667.113 149.351 4 1 -6 18 784.749 194.461 1 -1 6 -19-79.2920 90.1666 4 1 -6 19-31.5941 72.9875 1 -1 6 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287.800 5 1 -5 -19 1627.58 219.500 5 -1 5 19 1461.66 192.480 4 1 -5 -19 1685.35 274.131 6 1 -5 -18 1367.86 190.388 5 -1 5 18 1373.41 189.827 4 1 -5 -18 1470.07 258.148 6 1 -5 -17 653.267 163.842 6 1 -5 -17 664.877 141.172 5 1 -5 -16 2066.53 293.865 6 1 -5 -16 1622.57 194.280 5 1 -5 -15 3286.83 352.736 6 1 -5 -15 3183.67 262.380 5 1 -5 -14 4464.17 398.658 6 1 -5 -14 4264.33 289.431 5 1 -5 -13 8.26263 36.1730 5 1 -5 -13-12.8776 76.9752 6 1 -5 -12 8817.61 544.571 6 1 -5 -12 8808.98 378.554 5 1 -5 -11 11798.2 615.564 6 1 -5 -11 10976.4 401.137 5 1 -5 -10 851.232 170.134 6 -1 5 9 2754.66 139.728 5 1 -5 -9 3191.03 315.252 6 1 -5 -8 3345.71 313.620 6 -1 5 8 3464.49 160.669 5 1 -5 -7 73.2673 67.6548 6 -1 5 7-1.57675 22.2425 5 1 -5 -6 578.024 143.224 6 -1 5 6 562.559 76.6674 5 1 -5 -5 58.5963 57.1611 6 1 -5 -5-13.2660 71.5426 1 -1 5 5 18.4528 37.3045 5 1 -5 -4 1168.67 210.112 1 1 -5 -4 1400.98 198.307 6 -1 5 4 1502.13 139.407 5 1 -5 -3 9253.34 563.609 1 1 -5 -3 8473.68 471.167 6 -1 5 3 8957.54 346.558 5 1 -5 -2 23164.6 773.227 6 1 -5 -2 22237.2 870.261 1 1 -5 -1 15218.7 713.757 1 1 -5 -1 16757.4 657.782 6 1 -5 0 7413.98 498.580 1 1 -5 0 7977.80 449.652 6 1 -5 1 4261.95 328.188 6 1 -5 1 4882.64 405.092 1 1 -5 2 5989.50 438.221 1 1 -5 3 30537.7 991.002 1 1 -5 4 3936.52 361.575 1 1 -5 5 131.890 112.670 1 1 -5 6 671.667 164.730 1 1 -5 7 6590.55 472.183 1 1 -5 8 1419.63 220.290 1 1 -5 9 3920.13 363.917 1 1 -5 10 2430.92 292.199 1 1 -5 11 2124.26 280.475 1 1 -5 12 5231.20 429.660 1 1 -5 13 3118.47 333.248 1 1 -5 14 3334.62 346.863 1 1 -5 15-49.3729 88.1260 1 1 -5 16 4918.96 430.305 1 -1 5 -16 4432.30 334.058 4 -1 5 -17-68.4487 81.7059 4 1 -5 17-16.2480 67.8975 1 1 -5 18 194.516 91.7004 1 -1 5 -18 140.994 60.9559 4 1 -5 19 381.204 124.880 1 -1 5 -19 355.095 94.3330 4 -1 5 -20 2629.32 269.890 4 1 -5 20 2757.18 351.415 1 -1 5 -21 2012.55 237.463 4 1 -5 21 2325.44 323.942 1 1 -5 22 34.1003 70.6929 1 1 -5 23 1656.25 294.338 1 1 -5 24 1883.32 305.330 1 1 -5 25-71.7139 81.6905 1 1 -5 26 1343.48 275.054 1 1 -5 27 1735.23 321.728 1 1 -5 28 289.511 153.004 1 1 -5 29 1238.22 280.366 1 1 -5 30 289.491 134.991 1 1 -5 31 1411.66 317.166 1 1 -5 32 2450.25 427.449 1 1 -4 -35 1389.16 324.155 6 1 -4 -34 210.223 163.002 6 1 -4 -33 127.507 153.800 6 1 -4 -32 391.613 165.422 6 1 -4 -31 144.105 134.763 6 1 -4 -30 497.727 170.467 5 1 -4 -30 459.624 154.206 6 1 -4 -29 640.915 217.465 6 1 -4 -29 149.510 95.5083 5 1 -4 -28 866.148 226.881 6 1 -4 -28 728.139 184.890 5 1 -4 -27-70.9796 112.893 6 1 -4 -27-96.8479 88.5387 5 1 -4 -26 178.618 128.551 5 1 -4 -26-123.658 115.418 6 1 -4 -25 2390.41 348.782 6 1 -4 -25 2464.52 305.150 5 1 -4 -24 1933.36 258.884 5 1 -4 -24 1991.34 301.646 6 1 -4 -23 2334.36 323.782 6 1 -4 -23 2027.89 262.795 5 -1 4 23 2048.16 209.929 4 -1 4 22 5762.67 347.415 4 1 -4 -22 5516.10 419.100 5 1 -4 -22 5449.60 486.575 6 1 -4 -21 2445.48 335.770 6 -1 4 21 2173.13 216.921 4 1 -4 -21 2318.32 268.712 5 -1 4 20 1144.29 158.771 4 1 -4 -20 838.202 160.175 5 1 -4 -20 877.539 207.758 6 1 -4 -19 2449.56 256.072 5 1 -4 -19 2530.65 316.888 6 -1 4 19 2502.12 230.338 4 1 -4 -18 17499.1 800.222 6 1 -4 -18 17405.2 648.952 5 -1 4 18 18434.0 614.206 4 1 -4 -17 2741.51 251.022 5 1 -4 -17 3419.50 359.455 6 -1 4 17 2942.55 252.071 4 -1 4 16 127.784 58.1829 4 1 -4 -16 136.902 82.5142 5 1 -4 -16 184.026 91.3831 6 1 -4 -15 5559.91 337.344 5 1 -4 -15 5413.00 426.735 6 1 -4 -14 22852.3 844.038 6 1 -4 -14 22052.4 638.868 5 1 -4 -13 8147.24 374.382 5 1 -4 -13 8039.10 493.329 6 1 -4 -12 5780.64 303.639 5 1 -4 -12 6803.51 447.076 6 1 -4 -11 35262.7 710.969 5 1 -4 -11 35857.2 1008.97 6 1 -4 -10 19623.3 503.945 5 1 -4 -10 21421.3 760.215 6 1 -4 -9-5.35362 32.3743 5 1 -4 -9-60.3708 71.6212 6 1 -4 -8 13280.2 577.609 6 1 -4 -8 12326.8 348.083 5 1 -4 -7 15585.0 611.464 6 -1 4 7 14013.4 275.908 5 -1 4 6 3079.75 134.074 5 1 -4 -6 3418.51 287.507 6 1 -4 -5 3351.76 273.385 6 -1 4 5 2972.55 143.044 5 1 -4 -4 29812.8 800.458 6 -1 4 4 28200.0 481.013 5 1 -4 -3 41150.8 1067.03 1 -1 4 3 40800.9 617.979 5 1 -4 -3 40969.0 923.317 6 1 -4 -2 18582.0 699.504 1 1 -4 -2 18879.6 624.786 6 -1 4 2 17240.5 573.519 6 1 -4 -1 1381.61 198.329 1 -1 4 1 1339.72 156.799 6 1 -4 -1 1580.74 182.902 6 -1 4 0 2672.94 221.135 6 1 -4 0 2643.07 234.479 6 1 -4 0 2603.38 261.807 1 1 -4 1 8370.92 466.594 1 -1 4 -1 8109.30 461.847 1 -1 4 -1 8291.31 384.457 6 1 -4 1 8852.70 419.712 6 1 -4 2 103.139 66.9348 1 -1 4 -2 86.5687 39.8106 6 -1 4 -2 183.071 98.2710 1 -1 4 -3 4088.78 329.980 1 1 -4 3 3879.69 320.324 1 -1 4 -3 4549.59 283.600 6 -1 4 -4 757.227 151.552 1 -1 4 -4 721.029 114.180 6 1 -4 4 957.701 158.882 1 1 -4 5 6415.25 408.244 1 -1 4 -5 6970.32 447.051 1 -1 4 -5 6931.95 346.788 6 -1 4 -6 7324.01 360.577 6 -1 4 -6 7145.64 459.037 1 1 -4 6 7787.11 453.065 1 1 -4 7 2064.47 241.372 1 -1 4 -7 2117.26 202.285 6 -1 4 -8 670.892 118.255 6 1 -4 8 578.693 131.346 1 1 -4 9 7269.61 446.654 1 -1 4 -9 6389.25 344.494 6 1 -4 10 15233.4 653.157 1 1 -4 11 2879.88 283.185 1 1 -4 12 265.621 95.0975 1 1 -4 13 337.545 104.303 1 1 -4 14 853.822 168.366 1 -1 4 -15 120.505 66.0667 4 1 -4 15 124.091 51.8770 1 -1 4 -16 2539.42 231.278 4 1 -4 16 2910.33 308.661 1 1 -4 17 9784.12 571.496 1 -1 4 -17 8992.51 440.155 4 1 -4 18 2276.20 286.322 1 -1 4 -18 1552.11 191.638 4 1 -4 19 805.107 178.636 1 -1 4 -19 997.757 147.404 4 -1 4 -20 844.638 147.594 4 1 -4 20 992.461 200.882 1 1 -4 21 306.164 108.806 1 -1 4 -21 202.871 79.7724 4 1 -4 22 997.104 213.266 1 1 -4 23 2334.76 323.342 1 1 -4 24 5391.07 494.221 1 1 -4 25 984.281 220.259 1 1 -4 26 1518.93 284.656 1 1 -4 27 3103.89 412.961 1 1 -4 28 379.865 175.673 1 1 -4 29 1380.29 282.364 1 1 -4 30 971.513 259.403 1 -1 4 -31 259.241 159.611 5 1 -4 31 269.723 142.237 1 1 -4 32 413.323 199.595 1 1 -4 33 529.341 229.730 1 1 -3 -36 701.124 235.565 6 1 -3 -35 720.581 245.184 6 1 -3 -34 138.931 118.369 6 1 -3 -34 25.7482 99.4407 5 1 -3 -33 283.318 157.927 5 1 -3 -33 163.837 114.501 6 1 -3 -32-12.7786 93.5071 5 1 -3 -32 247.842 171.184 6 1 -3 -31 376.893 149.966 5 1 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135.820 1 -2 8 -8 2155.77 314.884 4 2 -8 8 2851.82 384.551 1 -2 8 -9 2950.01 354.049 4 2 -8 9 2847.51 400.715 1 2 -8 10 5094.52 524.008 1 -2 8 -10 4955.54 472.652 4 -2 8 -11 623.099 167.951 4 2 -8 11 376.210 168.550 1 2 -8 12 439.599 185.060 1 -2 8 -12 440.308 158.419 4 -2 8 -13 4065.32 430.614 4 2 -8 13 3974.28 462.892 1 2 -8 14 1684.99 311.440 1 -2 8 -14 1583.66 282.620 4 -2 8 -15 5.96715 75.0709 4 2 -8 15 101.749 86.4948 1 2 -8 16 1608.35 298.900 1 -2 8 -16 1482.35 261.952 4 2 -8 17 1022.70 231.929 1 -2 8 -17 782.476 201.538 4 -2 8 -18 150.964 112.643 4 2 -8 18 169.096 121.565 1 -2 8 -19 3104.29 401.945 4 2 -8 19 2942.08 402.741 1 2 -8 20 2396.22 373.871 1 2 -8 21 517.057 192.816 1 2 -7 -28 2176.75 419.048 6 2 -7 -27 750.494 242.600 6 2 -7 -26 1362.18 326.016 6 2 -7 -25 1326.89 311.241 6 2 -7 -24 417.725 156.426 6 2 -7 -23 412.624 161.751 6 -2 7 23 650.025 180.923 4 -2 7 22 2345.28 323.804 4 2 -7 -22 1990.56 351.771 6 2 -7 -21 1549.54 324.390 6 -2 7 21 1300.66 243.961 4 2 -7 -20 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116.384 1 2 -7 22-55.1255 83.5073 1 2 -7 23 312.336 157.509 1 2 -7 24 4767.55 521.161 1 2 -7 25 7788.15 660.727 1 2 -7 26 2957.42 411.346 1 2 -7 27 118.876 108.651 1 2 -6 -30 1071.21 306.617 6 2 -6 -29 48.6299 115.949 6 2 -6 -28 156.738 164.112 6 2 -6 -27 314.309 153.671 6 2 -6 -26 766.257 244.767 6 2 -6 -25 3494.09 468.454 6 2 -6 -24 1394.64 303.569 6 -2 6 23 7989.99 556.627 4 2 -6 -23 6857.38 635.095 6 2 -6 -22 1268.28 278.418 6 -2 6 22 1481.38 243.584 4 -2 6 21-53.6009 72.1002 4 2 -6 -21 10.4376 76.3782 6 2 -6 -20 102.585 92.7934 6 -2 6 20 178.978 101.503 4 2 -6 -19 1122.95 236.204 6 -2 6 19 1354.89 224.516 4 2 -6 -18 2218.46 335.775 6 -2 6 18 2263.29 299.523 4 2 -6 -17 174.842 119.857 6 -2 6 17 504.738 132.246 4 -2 6 16 467.522 144.715 4 2 -6 -16 578.161 164.197 6 2 -6 -15 1938.17 307.223 6 -2 6 15 2387.22 296.981 4 2 -6 -14 68.8494 116.573 6 -2 6 14-94.4369 85.9041 4 -2 6 13 9885.85 589.051 4 2 -6 -13 9905.85 658.392 6 -2 6 12 208.413 94.0566 4 2 -6 -12 676.982 193.627 6 -2 6 11 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725.339 228.151 1 -2 5 -29 1185.90 274.865 5 2 -5 30 58.0494 110.902 1 2 -5 31 13.1659 127.437 1 2 -5 32 2188.69 396.935 1 2 -4 -33 2462.88 424.005 6 2 -4 -32 508.280 234.732 6 2 -4 -31 26.7665 122.730 6 2 -4 -30-82.7502 151.765 6 2 -4 -29 585.478 208.166 6 2 -4 -28 207.921 150.680 6 2 -4 -27-66.0355 115.640 6 2 -4 -26 84.7548 114.560 6 2 -4 -25 575.891 180.406 6 2 -4 -24 357.220 143.914 6 2 -4 -24 405.549 137.383 5 2 -4 -23 1435.22 286.425 6 2 -4 -23 1103.69 190.719 5 -2 4 23 1228.50 190.925 4 2 -4 -22 7447.42 598.961 6 2 -4 -22 6590.83 435.550 5 -2 4 22 6129.94 413.680 4 2 -4 -21 36948.6 977.207 5 -2 4 21 37765.7 1031.18 4 2 -4 -21 39744.5 1355.94 6 2 -4 -20 5722.45 369.211 5 -2 4 20 5831.19 403.784 4 2 -4 -20 5228.28 485.048 6 -2 4 19 7420.70 457.738 4 2 -4 -19 6739.99 390.137 5 2 -4 -19 6861.67 553.383 6 2 -4 -18 550.848 110.879 5 -2 4 18 530.578 126.417 4 2 -4 -18 718.591 184.973 6 2 -4 -17-18.2267 47.9237 5 -2 4 17 42.5577 56.8989 4 2 -4 -17-34.8279 74.9589 6 2 -4 -16 21.5924 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97.5117 89.6165 6 -3 7 13 1932.23 323.837 4 3 -7 -13 1686.56 298.721 6 3 -7 -12 1979.26 316.098 6 -3 7 12 1679.30 294.816 4 3 -7 -11 2504.05 387.574 1 -3 7 11 2904.72 393.957 4 3 -7 -11 2848.51 383.038 6 3 -7 -10 2080.80 327.353 6 -3 7 10 2072.92 332.007 4 3 -7 -10 1753.59 324.425 1 3 -7 -9 223.336 157.828 1 -3 7 9 350.928 166.444 4 3 -7 -9 31.8578 87.4307 6 -3 7 8 4354.28 457.329 4 3 -7 -8 4236.78 446.408 6 3 -7 -8 4472.06 500.582 1 3 -7 -7 6619.38 591.936 1 3 -7 -7 6651.73 555.870 6 -3 7 7 5585.87 522.552 4 3 -7 -6 2421.29 334.722 6 -3 7 6 2551.53 360.851 4 3 -7 -6 2622.29 368.609 1 3 -7 -5 66.8082 98.5185 1 -3 7 5 334.615 163.483 4 3 -7 -5 109.391 109.327 6 -3 7 4 13275.6 798.760 4 3 -7 -4 12330.9 728.542 6 3 -7 -4 12898.3 794.208 1 -3 7 3 8571.32 643.385 4 3 -7 -3 8689.36 604.983 6 3 -7 -3 9166.55 669.621 1 -3 7 2 5726.40 528.210 4 3 -7 -2 4805.15 479.586 1 3 -7 -2 4927.28 456.478 6 -3 7 1 12284.2 764.740 4 3 -7 -1 13084.3 766.660 1 3 -7 -1 11836.6 692.559 6 3 -7 0 1640.60 268.173 6 3 -7 0 1604.06 276.355 1 -3 7 0 1637.69 276.826 4 3 -7 1 35.2613 70.7371 1 3 -7 1 65.5188 66.6671 6 -3 7 -1 120.714 129.799 4 -3 7 -2 4123.83 439.831 4 3 -7 2 4038.01 412.758 1 3 -7 3 9537.69 640.155 1 -3 7 -3 10322.0 698.000 4 3 -7 4 415.930 155.263 1 -3 7 -4 786.201 136.795 5 -3 7 -4 687.027 194.513 4 -3 7 -5 4038.00 293.449 5 3 -7 5 3890.99 398.705 1 -3 7 -5 4470.23 459.499 4 3 -7 6 4880.00 451.971 1 -3 7 -6 5150.22 499.539 4 -3 7 -6 5298.37 351.798 5 -3 7 -7 1528.78 193.815 5 3 -7 7 2231.56 309.779 1 -3 7 -7 1927.66 305.643 4 3 -7 8 1109.85 222.457 1 -3 7 -8 791.807 151.473 5 -3 7 -8 1241.95 258.454 4 -3 7 -9 1005.96 171.580 5 3 -7 9 773.223 180.677 1 -3 7 -9 1286.77 271.792 4 -3 7 -10 12.2801 52.5523 5 3 -7 10 62.8745 122.813 1 -3 7 -10 96.4188 94.9426 4 -3 7 -11 1706.23 239.769 5 3 -7 11 1360.09 242.986 1 -3 7 -11 1871.03 304.413 4 3 -7 12 489.759 137.310 1 -3 7 -12 1032.28 189.107 5 -3 7 -12 1098.57 240.156 4 3 -7 13 1290.85 228.150 1 -3 7 -13 1259.90 214.085 5 -3 7 -13 1069.18 231.491 4 -3 7 -14 2379.40 300.925 5 -3 7 -14 2040.20 319.867 4 3 -7 14 2150.35 297.553 1 -3 7 -15-24.2801 80.0239 5 -3 7 -15-38.4408 90.3891 4 -3 7 -16 755.671 189.074 5 -3 7 -16 427.929 160.810 4 -3 7 -17 1472.98 259.995 5 -3 7 -17 1015.59 237.652 4 -3 7 -18 1614.38 281.221 5 -3 7 -18 1859.06 313.084 4 -3 7 -19 435.754 155.285 5 -3 7 -19 444.322 164.005 4 -3 7 -20 77.2194 100.390 5 -3 7 -21 179.294 110.740 5 -3 7 -22 1141.68 260.867 5 -3 7 -23 146.185 92.4883 5 -3 7 -24 200.243 152.623 5 -3 7 -25 465.666 177.979 5 3 -6 -27 991.505 278.840 6 3 -6 -26 269.090 151.760 6 3 -6 -25 609.008 236.915 6 3 -6 -24 251.610 155.951 6 -3 6 23 431.914 154.386 4 3 -6 -23 332.328 207.374 6 3 -6 -22 363.749 115.961 6 -3 6 22 616.550 174.960 4 3 -6 -21 744.654 216.313 6 -3 6 21 418.556 148.070 4 3 -6 -20 670.024 211.942 6 -3 6 20 550.699 179.956 4 -3 6 19 516.397 178.414 4 3 -6 -19 909.849 233.225 6 -3 6 18 1023.72 231.895 4 3 -6 -18 1135.35 261.999 6 -3 6 17 6481.44 546.905 4 3 -6 -17 5961.17 573.287 6 -3 6 16 1884.02 291.891 4 3 -6 -16 1716.63 303.843 6 -3 6 15 2109.33 323.328 4 3 -6 -15 2429.79 362.479 6 -3 6 14 10457.9 682.016 4 3 -6 -14 10277.3 713.675 6 -3 6 13 2638.32 349.625 4 3 -6 -13 3586.51 423.682 6 -3 6 12-71.6709 89.1255 4 3 -6 -12 15.5423 76.1071 6 -3 6 11 1234.16 241.182 4 3 -6 -11 865.823 183.981 6 -3 6 10 11187.6 696.213 4 3 -6 -10 10084.2 661.183 6 -3 6 9 6571.08 532.531 4 3 -6 -9 6697.24 536.043 6 3 -6 -8-12.3503 95.7411 6 3 -6 -8 33.3014 92.2477 1 -3 6 8-51.9168 77.5574 4 3 -6 -7 864.937 209.358 1 -3 6 7 447.969 147.799 4 3 -6 -7 496.888 155.431 6 -3 6 6 477.567 160.175 4 3 -6 -6 194.483 80.9482 1 3 -6 -6 450.728 144.956 6 -3 6 5 122.430 102.715 4 3 -6 -5 250.643 136.345 6 3 -6 -5 448.779 161.700 1 -3 6 4-16.5050 77.3787 4 3 -6 -4 104.999 85.5504 1 3 -6 -4 3.70104 64.9071 6 3 -6 -3 470.130 166.116 1 -3 6 3 155.547 72.9980 4 3 -6 -3 269.872 125.439 6 3 -6 -2 1424.89 228.595 6 3 -6 -2 1657.96 264.218 1 -3 6 2 1414.91 251.501 4 -3 6 1 45.7402 25.4080 5 3 -6 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381.077 6 -4 3 8 2005.23 281.046 4 4 -3 -8 1696.13 234.181 6 -4 3 7 74.1053 96.5055 4 4 -3 -7 65.1751 76.9759 6 4 -3 -6 1785.20 169.205 1 -4 3 6 1706.79 251.926 4 4 -3 -6 1499.24 219.499 6 4 -3 -5 1350.96 140.793 1 -4 3 5 1390.91 236.513 4 4 -3 -5 1482.98 216.242 6 4 -3 -4 212.469 89.2670 6 4 -3 -4 275.346 66.5873 1 -4 3 4 354.765 130.776 4 4 -3 -3 1476.96 174.125 1 4 -3 -3 1163.96 120.237 1 -4 3 3 1246.45 220.871 4 4 -3 -3 1333.49 187.853 6 4 -3 -2 1513.72 163.570 1 -4 3 2 1650.34 243.304 4 4 -3 -2 1473.12 191.745 6 -4 3 1 120.603 48.7700 5 4 -3 -1 164.684 59.6693 1 -4 3 1 119.612 82.2856 4 4 -3 -1 146.144 71.8990 6 4 -3 0 706.553 121.556 6 -4 3 0 642.474 101.046 5 -4 3 0 729.798 162.491 4 4 -3 0 807.640 109.839 1 -4 3 -1 427.613 95.4528 5 4 -3 1 337.611 68.1693 1 -4 3 -1 427.093 142.036 4 4 -3 1 195.997 68.9082 6 -4 3 -2 18786.2 581.865 5 4 -3 2 18451.3 440.493 1 -4 3 -2 19001.9 833.226 4 4 -3 2 19246.6 602.907 6 -4 3 -3 1352.86 161.304 5 4 -3 3 1525.43 122.580 1 -4 3 -3 1756.35 258.952 4 4 -3 3 1670.47 178.265 6 -4 3 -4 70.4347 45.9986 5 4 -3 4 47.9557 30.0686 1 -4 3 -4 210.766 120.208 4 4 -3 4 155.080 68.3249 6 -4 3 -5 1045.40 159.773 5 -4 3 -5 1470.62 243.122 4 4 -3 5 1184.47 101.744 1 4 -3 5 1148.12 136.147 6 -4 3 -6 3669.36 292.138 5 -4 3 -6 3178.91 344.953 4 4 -3 6 3703.47 183.884 1 4 -3 6 3581.87 230.078 6 4 -3 7 29.3560 24.7620 1 -4 3 -7 44.9329 54.9409 5 -4 3 -7 169.437 96.3738 4 -4 3 -8 1896.07 224.705 5 -4 3 -8 1984.76 186.246 1 4 -3 8 1913.37 144.523 1 -4 3 -8 2134.98 283.477 4 -4 3 -9 770.054 151.826 5 -4 3 -9 927.895 191.234 4 -4 3 -9 943.018 135.372 1 4 -3 9 849.737 100.705 1 -4 3 -10 614.468 147.912 5 -4 3 -10 356.909 98.2874 1 -4 3 -10 618.018 174.984 4 4 -3 10 545.312 83.6028 1 -4 3 -11 723.999 138.324 1 -4 3 -11 1010.55 184.804 5 -4 3 -11 761.945 171.030 4 4 -3 11 744.247 103.732 1 -4 3 -12-26.1784 82.9633 5 -4 3 -12 6.08297 64.2228 4 4 -3 12-6.07049 34.6295 1 -4 3 -13 1100.21 197.246 5 -4 3 -13 1407.06 251.723 4 4 -3 13 1035.85 137.290 1 -4 3 -14 2315.73 290.330 5 4 -3 14 2061.63 198.384 1 -4 3 -14 2188.53 294.300 4 -4 3 -15 9596.52 600.672 5 -4 3 -15 10237.0 646.392 4 4 -3 15 9757.60 453.870 1 -4 3 -16 391.469 122.099 5 -4 3 -16 559.972 158.138 4 4 -3 16 518.609 116.877 1 -4 3 -17 116.578 75.6884 5 -4 3 -17 155.873 96.7611 4 4 -3 17 89.8414 60.4134 1 -4 3 -18 458.736 144.640 5 -4 3 -18 524.697 163.711 4 4 -3 18 505.748 129.806 1 -4 3 -19 3630.60 413.363 5 -4 3 -19 3956.63 412.594 4 4 -3 19 3535.00 327.025 1 -4 3 -20 1122.69 230.143 5 -4 3 -20 1708.92 273.249 4 4 -3 20 1516.50 224.251 1 -4 3 -21 917.795 229.542 5 -4 3 -21 941.599 204.501 4 4 -3 21 674.977 153.855 1 -4 3 -22 2712.77 377.498 5 -4 3 -22 3118.91 370.094 4 4 -3 22 2404.42 292.515 1 -4 3 -23 2317.08 357.813 5 4 -3 23 2870.04 336.991 1 -4 3 -24 138.990 112.188 5 -4 3 -25 253.105 145.534 5 -4 3 -26 366.381 190.959 5 -4 3 -27 2132.85 373.233 5 -4 3 -28 304.554 150.291 5 -4 3 -29 374.269 197.018 5 -4 3 -30 1514.98 337.990 5 4 -2 -30 192.134 165.640 6 4 -2 -29 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247.395 2 -11 -6 -6 151.937 165.229 2 -11 -6 -7 51.1307 138.165 2 -11 -6 -8 81.4686 97.6177 2 -11 -7 -5 113.040 109.146 2 -11 -7 -6 163.310 103.628 2 -11 -7 -7 878.853 249.302 2 -11 -8 -6 278.908 154.078 2 -11 -8 -7 454.807 193.030 2 0 0 0 0.00 0.00 0 TITL amji347 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 8.286004 10.617738 28.689025 82.1581 83.8154 69.0358 ZERR 2.00 0.000221 0.000418 0.001057 0.0032 0.0026 0.0030 LATT 1 SFAC C H B N O S UNIT 84.00 136.00 4.00 4.00 16.00 4.00 TREF HKLF 4 END ; _shelx_hkl_checksum 30108 _olex2_submission_special_instructions 'No special instructions were received'