# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2020 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_WeeCa10 _database_code_depnum_ccdc_archive 'CCDC 1989167' loop_ _audit_author_name _audit_author_address 'Franziska Hanusch' ;TU Munich Germany ; _audit_update_record ; 2020-03-09 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H43 Al I2 N2' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C26 H43 Al I2 N2' _chemical_formula_iupac ? _chemical_formula_weight 664.40 _chemical_compound_source 'see text' 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' Al Al 0.0645 0.0514 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 ' 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' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.145(2) _cell_length_b 17.053(4) _cell_length_c 17.044(3) _cell_angle_alpha 90 _cell_angle_beta 102.029(8) _cell_angle_gamma 90 _cell_volume 2883.9(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 9326 _cell_measurement_theta_min 2.3748 _cell_measurement_theta_max 25.3751 _cell_special_details ; ; _exptl_crystal_description fragment _exptl_crystal_colour 'clear colorless' _exptl_crystal_size_max 0.348 _exptl_crystal_size_mid 0.174 _exptl_crystal_size_min 0.085 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1328 _exptl_absorpt_coefficient_mu 2.227 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_absorpt_correction_T_min 0.6559 _exptl_absorpt_correction_T_max 0.7452 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; Diffractometer operator F. Hanusch scanspeed 7 s per frame dx 34 mm 9999 frames measured in 99 data sets phi-scans with delta_phi = 0.5 omega-scans with delta_omega = 0.5 ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'IMS microsource' _diffrn_radiation_monochromator 'Helios optic' _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Bruker Photon CMOS ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_detector ' CMOS plate ' _diffrn_detector_area_resol_mean 16 # number of measured reflections (redundant set) _diffrn_reflns_number 80760 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_unetI/netI 0.0111 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 5252 # number of observed reflections (> n sig(I)) _reflns_number_gt 4915 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX III Control Software (Bruker, 2016)' _computing_cell_refinement 'SAINT (Bruker, 2017)' _computing_data_reduction 'SAINT (Bruker, 2017)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)' _computing_molecular_graphics 'PLATON (Spek, 2011)' _computing_publication_material 'PLATON (Spek, 2011), enCIFer (Allen, 2014)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0152P)^2^+2.6497P] WHERE P=(FO^2^+2FC^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H-atom parameters # refxyz - refined H-atom coordinates only # refU - refined H-atom U only # noref - no refinement of H-atom parameters # constr - H-atom parameters constrained # hetero - H-atom parameters constrained for H on C, # all H-atom parameters refined for H on # heteroatoms # heteroxyz - H-atom parameters constrained for H on C, # refined H-atom coordinates only for H # on heteroatoms # heteroU - H-atom parameters constrained for H on C, # refined H-atom U's only for H on # heteroatoms # heteronoref - H-atom parameters constrained for H on C, # no refinement of H-atom parameters for # H on heteroatoms # hetero-mixed - H-atom parameters constrained for H on C # and some heteroatoms, all H-atom # parameters refined for H on remaining # heteroatoms. # heteroxyz-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # coordinates only for H on remaining # heteroatoms. # heteroU-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # U's only for H on remaining heteroatoms # heteronoref-mixed - H-atom parameters constrained for H on C # and some heteroatoms, no refinement of # H-atom parameters for H on remaining # heteroatoms # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 5252 _refine_ls_number_parameters 292 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0174 _refine_ls_R_factor_gt 0.0151 _refine_ls_wR_factor_ref 0.0385 _refine_ls_wR_factor_gt 0.0367 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.598 _refine_diff_density_min -0.614 _refine_diff_density_rms 0.057 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I1 I Uani 0.39051(2) 0.70900(2) 0.09746(2) 1.000 0.0177(1) d . . . I2 I Uani 0.12581(2) 0.53487(2) 0.11222(2) 1.000 0.0186(1) d . . . Al1 Al Uani 0.34085(5) 0.59970(3) 0.19337(3) 1.000 0.0116(2) d . . . N1 N Uani 0.43118(15) 0.70941(9) 0.33448(9) 1.000 0.0130(4) d . . . N2 N Uani 0.21388(15) 0.70660(8) 0.30683(9) 1.000 0.0124(4) d . . . C1 C Uani 0.47543(18) 0.51751(10) 0.23678(10) 1.000 0.0116(5) d . . . C2 C Uani 0.59611(18) 0.50118(10) 0.21053(10) 1.000 0.0126(5) d . . . C3 C Uani 0.69656(18) 0.45544(11) 0.25740(11) 1.000 0.0145(5) d . . . C4 C Uani 0.68246(18) 0.42271(10) 0.33000(11) 1.000 0.0137(5) d . . . C5 C Uani 0.55980(18) 0.43329(10) 0.35277(11) 1.000 0.0137(5) d . . . C6 C Uani 0.45677(18) 0.47901(10) 0.30719(11) 1.000 0.0125(5) d . . . C7 C Uani 0.61838(18) 0.53117(11) 0.13016(11) 1.000 0.0144(5) d . . . C8 C Uani 0.6504(2) 0.46470(12) 0.07681(12) 1.000 0.0229(6) d . . . C9 C Uani 0.7278(2) 0.59390(12) 0.14081(12) 1.000 0.0210(6) d . . . C10 C Uani 0.80010(19) 0.37743(11) 0.38009(11) 1.000 0.0174(5) d . . . C11 C Uani 0.7646(2) 0.32597(12) 0.44562(12) 1.000 0.0206(6) d . . . C12 C Uani 0.9139(2) 0.43399(13) 0.41664(13) 1.000 0.0253(6) d . . . C13 C Uani 0.32135(18) 0.48155(11) 0.33250(11) 1.000 0.0140(5) d . . . C14 C Uani 0.3316(2) 0.50690(13) 0.41954(12) 1.000 0.0235(6) d . . . C15 C Uani 0.2489(2) 0.40256(12) 0.31631(14) 1.000 0.0247(6) d . . . C16 C Uani 0.32394(18) 0.67391(10) 0.28647(10) 1.000 0.0121(5) d . . . C17 C Uani 0.38849(19) 0.76466(11) 0.38396(11) 1.000 0.0149(5) d . . . C18 C Uani 0.25178(19) 0.76387(11) 0.36562(11) 1.000 0.0148(5) d . . . C19 C Uani 0.57313(18) 0.69283(11) 0.32964(11) 1.000 0.0154(5) d . . . C20 C Uani 0.6476(2) 0.64724(12) 0.40217(12) 1.000 0.0209(6) d . . . C21 C Uani 0.6464(2) 0.76755(12) 0.31376(13) 1.000 0.0225(6) d . . . C22 C Uani 0.4787(2) 0.81379(12) 0.44555(12) 1.000 0.0234(6) d . . . C23 C Uani 0.1573(2) 0.81817(12) 0.39559(12) 1.000 0.0203(6) d . . . C24 C Uani 0.07491(18) 0.67959(11) 0.27245(11) 1.000 0.0146(5) d . . . C25 C Uani 0.0066(2) 0.64661(13) 0.33634(13) 1.000 0.0261(6) d . . . C26 C Uani -0.0066(2) 0.74246(14) 0.22137(15) 1.000 0.0339(7) d . . . H3 H Uiso 0.77750 0.44630 0.23911 1.000 0.0170 c RU . . H5 H Uiso 0.54544 0.40892 0.40042 1.000 0.0160 c RU . . H7 H Uiso 0.53237 0.55611 0.10179 1.000 0.0170 c RU . . H8A H Uiso 0.57895 0.42510 0.07038 1.000 0.0340 c RU . . H8B H Uiso 0.73671 0.44065 0.10177 1.000 0.0340 c RU . . H8C H Uiso 0.65608 0.48576 0.02412 1.000 0.0340 c RU . . H9A H Uiso 0.73505 0.61446 0.08817 1.000 0.0310 c RU . . H9B H Uiso 0.81425 0.57090 0.16722 1.000 0.0310 c RU . . H9C H Uiso 0.70456 0.63665 0.17388 1.000 0.0310 c RU . . H10 H Uiso 0.83603 0.34210 0.34264 1.000 0.0210 c RU . . H11A H Uiso 0.69025 0.29087 0.42222 1.000 0.0310 c RU . . H11B H Uiso 0.73721 0.35912 0.48640 1.000 0.0310 c RU . . H11C H Uiso 0.84338 0.29476 0.47044 1.000 0.0310 c RU . . H12A H Uiso 0.94220 0.46356 0.37369 1.000 0.0380 c RU . . H12B H Uiso 0.99051 0.40412 0.44667 1.000 0.0380 c RU . . H12C H Uiso 0.88159 0.47046 0.45291 1.000 0.0380 c RU . . H13 H Uiso 0.26453 0.52138 0.29788 1.000 0.0170 c RU . . H14A H Uiso 0.37296 0.55901 0.42761 1.000 0.0350 c RU . . H14B H Uiso 0.38719 0.46921 0.45537 1.000 0.0350 c RU . . H14C H Uiso 0.24125 0.50875 0.43148 1.000 0.0350 c RU . . H15A H Uiso 0.24105 0.38827 0.25983 1.000 0.0370 c RU . . H15B H Uiso 0.15873 0.40666 0.32823 1.000 0.0370 c RU . . H15C H Uiso 0.30055 0.36220 0.35050 1.000 0.0370 c RU . . H19 H Uiso 0.56954 0.65813 0.28194 1.000 0.0180 c RU . . H20A H Uiso 0.59628 0.59999 0.40922 1.000 0.0310 c RU . . H20B H Uiso 0.65751 0.68015 0.45019 1.000 0.0310 c RU . . H20C H Uiso 0.73688 0.63222 0.39385 1.000 0.0310 c RU . . H21A H Uiso 0.72449 0.75378 0.29107 1.000 0.0340 c RU . . H21B H Uiso 0.67672 0.79603 0.36424 1.000 0.0340 c RU . . H21C H Uiso 0.58494 0.80078 0.27579 1.000 0.0340 c RU . . H22A H Uiso 0.51688 0.85647 0.41887 1.000 0.0350 c RU . . H22B H Uiso 0.55169 0.78122 0.47550 1.000 0.0350 c RU . . H22C H Uiso 0.42644 0.83584 0.48261 1.000 0.0350 c RU . . H23A H Uiso 0.11221 0.85198 0.35163 1.000 0.0300 c RU . . H23B H Uiso 0.20818 0.85062 0.43898 1.000 0.0300 c RU . . H23C H Uiso 0.08980 0.78746 0.41577 1.000 0.0300 c RU . . H24 H Uiso 0.08349 0.63517 0.23554 1.000 0.0170 c RU . . H25A H Uiso -0.07669 0.61980 0.31067 1.000 0.0390 c RU . . H25B H Uiso -0.01476 0.68944 0.36995 1.000 0.0390 c RU . . H25C H Uiso 0.06711 0.60925 0.36970 1.000 0.0390 c RU . . H26A H Uiso 0.04184 0.76027 0.18054 1.000 0.0510 c RU . . H26B H Uiso -0.02006 0.78683 0.25539 1.000 0.0510 c RU . . H26C H Uiso -0.09431 0.72099 0.19511 1.000 0.0510 c RU . . 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 I1 0.0222(1) 0.0143(1) 0.0173(1) 0.0034(1) 0.0061(1) 0.0021(1) I2 0.0150(1) 0.0203(1) 0.0183(1) -0.0042(1) -0.0015(1) -0.0017(1) Al1 0.0111(3) 0.0113(2) 0.0120(3) -0.0006(2) 0.0014(2) 0.0007(2) N1 0.0119(7) 0.0124(7) 0.0145(8) -0.0010(6) 0.0025(6) -0.0010(6) N2 0.0126(8) 0.0118(7) 0.0129(7) 0.0003(6) 0.0029(6) 0.0005(6) C1 0.0129(9) 0.0096(8) 0.0119(8) -0.0028(7) 0.0015(7) -0.0012(7) C2 0.0145(9) 0.0113(8) 0.0119(9) -0.0026(7) 0.0025(7) -0.0014(7) C3 0.0115(9) 0.0159(9) 0.0168(9) -0.0034(7) 0.0048(7) 0.0011(7) C4 0.0158(9) 0.0104(8) 0.0135(9) -0.0025(7) 0.0001(7) 0.0012(7) C5 0.0175(9) 0.0108(8) 0.0128(9) 0.0000(7) 0.0035(7) -0.0003(7) C6 0.0129(9) 0.0103(8) 0.0143(9) -0.0035(7) 0.0027(7) -0.0011(7) C7 0.0133(9) 0.0186(9) 0.0118(9) 0.0006(7) 0.0038(7) 0.0019(7) C8 0.0288(11) 0.0253(11) 0.0156(10) -0.0018(8) 0.0068(8) 0.0060(9) C9 0.0195(10) 0.0253(10) 0.0187(10) 0.0043(8) 0.0052(8) -0.0028(8) C10 0.0179(9) 0.0186(9) 0.0155(9) 0.0000(8) 0.0030(7) 0.0060(8) C11 0.0232(10) 0.0194(10) 0.0167(9) 0.0019(8) -0.0013(8) 0.0048(8) C12 0.0147(10) 0.0315(12) 0.0275(11) 0.0054(9) -0.0004(8) 0.0007(9) C13 0.0139(9) 0.0131(9) 0.0161(9) 0.0018(7) 0.0055(7) 0.0013(7) C14 0.0193(10) 0.0336(12) 0.0195(10) -0.0003(9) 0.0085(8) 0.0041(9) C15 0.0198(10) 0.0187(10) 0.0388(12) -0.0016(9) 0.0138(9) -0.0039(8) C16 0.0118(8) 0.0108(8) 0.0136(9) 0.0023(7) 0.0024(7) 0.0008(7) C17 0.0191(9) 0.0117(9) 0.0141(9) -0.0012(7) 0.0037(7) 0.0012(7) C18 0.0191(9) 0.0124(9) 0.0133(9) -0.0008(7) 0.0042(7) 0.0001(7) C19 0.0112(9) 0.0165(9) 0.0185(9) -0.0030(7) 0.0034(7) -0.0001(7) C20 0.0151(9) 0.0207(10) 0.0253(10) 0.0003(8) 0.0009(8) 0.0007(8) C21 0.0188(10) 0.0220(10) 0.0275(11) 0.0019(9) 0.0066(8) -0.0051(8) C22 0.0218(10) 0.0220(10) 0.0245(11) -0.0104(9) 0.0003(8) -0.0009(8) C23 0.0229(10) 0.0177(10) 0.0214(10) -0.0020(8) 0.0069(8) 0.0045(8) C24 0.0110(9) 0.0149(9) 0.0170(9) 0.0009(7) 0.0011(7) 0.0000(7) C25 0.0202(10) 0.0336(12) 0.0244(11) 0.0055(9) 0.0046(8) -0.0088(9) C26 0.0169(10) 0.0335(13) 0.0452(14) 0.0206(11) -0.0075(10) -0.0043(9) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 Al1 2.5968(9) . . yes I2 Al1 2.5762(8) . . yes Al1 C1 1.9887(19) . . yes Al1 C16 2.0645(18) . . yes N1 C16 1.360(2) . . yes N1 C17 1.392(2) . . yes N1 C19 1.487(2) . . yes N2 C16 1.356(2) . . yes N2 C18 1.395(2) . . yes N2 C24 1.483(2) . . yes C1 C2 1.416(3) . . no C1 C6 1.415(3) . . no C2 C3 1.395(3) . . no C2 C7 1.523(3) . . no C3 C4 1.392(3) . . no C4 C5 1.390(3) . . no C4 C10 1.525(3) . . no C5 C6 1.402(3) . . no C6 C13 1.524(3) . . no C7 C8 1.530(3) . . no C7 C9 1.525(3) . . no C10 C11 1.522(3) . . no C10 C12 1.534(3) . . no C13 C14 1.528(3) . . no C13 C15 1.532(3) . . no C17 C18 1.357(3) . . no C17 C22 1.497(3) . . no C18 C23 1.497(3) . . no C19 C20 1.521(3) . . no C19 C21 1.528(3) . . no C24 C25 1.516(3) . . no C24 C26 1.514(3) . . no C3 H3 0.9500 . . no C5 H5 0.9500 . . no C7 H7 1.0000 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10 1.0000 . . no C11 H11A 0.9800 . . no C11 H11B 0.9800 . . no C11 H11C 0.9800 . . no C12 H12A 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no C13 H13 1.0000 . . no C14 H14A 0.9800 . . no C14 H14B 0.9800 . . no C14 H14C 0.9800 . . no C15 H15A 0.9800 . . no C15 H15B 0.9800 . . no C15 H15C 0.9800 . . no C19 H19 1.0000 . . no C20 H20A 0.9800 . . no C20 H20B 0.9800 . . no C20 H20C 0.9800 . . no C21 H21A 0.9800 . . no C21 H21B 0.9800 . . no C21 H21C 0.9800 . . no C22 H22A 0.9800 . . no C22 H22B 0.9800 . . no C22 H22C 0.9800 . . no C23 H23A 0.9800 . . no C23 H23B 0.9800 . . no C23 H23C 0.9800 . . no C24 H24 1.0000 . . no C25 H25A 0.9800 . . no C25 H25B 0.9800 . . no C25 H25C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C26 H26C 0.9800 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I1 Al1 I2 102.93(2) . . . yes I1 Al1 C1 122.13(6) . . . yes I1 Al1 C16 95.85(5) . . . yes I2 Al1 C1 109.65(6) . . . yes I2 Al1 C16 118.62(6) . . . yes C1 Al1 C16 107.86(7) . . . yes C16 N1 C17 110.79(15) . . . yes C16 N1 C19 123.01(15) . . . yes C17 N1 C19 126.12(15) . . . yes C16 N2 C18 110.69(15) . . . yes C16 N2 C24 122.47(14) . . . yes C18 N2 C24 126.76(15) . . . yes Al1 C1 C2 126.36(13) . . . yes Al1 C1 C6 116.09(13) . . . yes C2 C1 C6 117.01(16) . . . no C1 C2 C3 120.37(16) . . . no C1 C2 C7 121.23(15) . . . no C3 C2 C7 118.39(16) . . . no C2 C3 C4 122.36(17) . . . no C3 C4 C5 117.39(17) . . . no C3 C4 C10 119.17(16) . . . no C5 C4 C10 123.44(16) . . . no C4 C5 C6 121.66(17) . . . no C1 C6 C5 120.80(17) . . . no C1 C6 C13 120.98(16) . . . no C5 C6 C13 118.10(16) . . . no C2 C7 C8 112.06(15) . . . no C2 C7 C9 111.68(15) . . . no C8 C7 C9 110.55(16) . . . no C4 C10 C11 115.20(16) . . . no C4 C10 C12 110.13(16) . . . no C11 C10 C12 109.75(16) . . . no C6 C13 C14 113.58(16) . . . no C6 C13 C15 110.55(15) . . . no C14 C13 C15 110.90(17) . . . no Al1 C16 N1 123.45(13) . . . yes Al1 C16 N2 130.79(13) . . . yes N1 C16 N2 105.14(15) . . . yes N1 C17 C18 106.61(16) . . . yes N1 C17 C22 125.56(17) . . . yes C18 C17 C22 127.83(18) . . . no N2 C18 C17 106.74(16) . . . yes N2 C18 C23 125.31(17) . . . yes C17 C18 C23 127.71(17) . . . no N1 C19 C20 112.02(15) . . . yes N1 C19 C21 111.34(15) . . . yes C20 C19 C21 113.12(16) . . . no N2 C24 C25 111.77(15) . . . yes N2 C24 C26 111.58(16) . . . yes C25 C24 C26 113.54(17) . . . no C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C4 C5 H5 119.00 . . . no C6 C5 H5 119.00 . . . no C2 C7 H7 107.00 . . . no C8 C7 H7 107.00 . . . no C9 C7 H7 107.00 . . . no C7 C8 H8A 109.00 . . . no C7 C8 H8B 109.00 . . . no C7 C8 H8C 109.00 . . . no H8A C8 H8B 109.00 . . . no H8A C8 H8C 109.00 . . . no H8B C8 H8C 109.00 . . . no C7 C9 H9A 109.00 . . . no C7 C9 H9B 109.00 . . . no C7 C9 H9C 110.00 . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 109.00 . . . no H9B C9 H9C 109.00 . . . no C4 C10 H10 107.00 . . . no C11 C10 H10 107.00 . . . no C12 C10 H10 107.00 . . . no C10 C11 H11A 109.00 . . . no C10 C11 H11B 109.00 . . . no C10 C11 H11C 109.00 . . . no H11A C11 H11B 109.00 . . . no H11A C11 H11C 109.00 . . . no H11B C11 H11C 109.00 . . . no C10 C12 H12A 109.00 . . . no C10 C12 H12B 109.00 . . . no C10 C12 H12C 109.00 . . . no H12A C12 H12B 110.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 109.00 . . . no C6 C13 H13 107.00 . . . no C14 C13 H13 107.00 . . . no C15 C13 H13 107.00 . . . no C13 C14 H14A 109.00 . . . no C13 C14 H14B 109.00 . . . no C13 C14 H14C 109.00 . . . no H14A C14 H14B 109.00 . . . no H14A C14 H14C 109.00 . . . no H14B C14 H14C 109.00 . . . no C13 C15 H15A 109.00 . . . no C13 C15 H15B 109.00 . . . no C13 C15 H15C 109.00 . . . no H15A C15 H15B 109.00 . . . no H15A C15 H15C 109.00 . . . no H15B C15 H15C 109.00 . . . no N1 C19 H19 107.00 . . . no C20 C19 H19 107.00 . . . no C21 C19 H19 107.00 . . . no C19 C20 H20A 109.00 . . . no C19 C20 H20B 109.00 . . . no C19 C20 H20C 109.00 . . . no H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 109.00 . . . no C19 C21 H21A 109.00 . . . no C19 C21 H21B 109.00 . . . no C19 C21 H21C 109.00 . . . no H21A C21 H21B 109.00 . . . no H21A C21 H21C 109.00 . . . no H21B C21 H21C 109.00 . . . no C17 C22 H22A 109.00 . . . no C17 C22 H22B 109.00 . . . no C17 C22 H22C 109.00 . . . no H22A C22 H22B 110.00 . . . no H22A C22 H22C 109.00 . . . no H22B C22 H22C 109.00 . . . no C18 C23 H23A 109.00 . . . no C18 C23 H23B 109.00 . . . no C18 C23 H23C 109.00 . . . no H23A C23 H23B 109.00 . . . no H23A C23 H23C 110.00 . . . no H23B C23 H23C 109.00 . . . no N2 C24 H24 106.00 . . . no C25 C24 H24 106.00 . . . no C26 C24 H24 106.00 . . . no C24 C25 H25A 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no H25A C25 H25B 109.00 . . . no H25A C25 H25C 109.00 . . . no H25B C25 H25C 109.00 . . . no C24 C26 H26A 109.00 . . . no C24 C26 H26B 109.00 . . . no C24 C26 H26C 109.00 . . . no H26A C26 H26B 109.00 . . . no H26A C26 H26C 109.00 . . . no H26B C26 H26C 109.00 . . . no 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 I1 Al1 C1 C2 -12.04(18) . . . . no I1 Al1 C1 C6 159.19(11) . . . . no I2 Al1 C1 C2 108.28(15) . . . . no I2 Al1 C1 C6 -80.50(13) . . . . no C16 Al1 C1 C2 -121.23(15) . . . . no C16 Al1 C1 C6 49.99(15) . . . . no I1 Al1 C16 N1 -73.71(14) . . . . no I1 Al1 C16 N2 95.91(16) . . . . no I2 Al1 C16 N1 178.10(12) . . . . no I2 Al1 C16 N2 -12.28(18) . . . . no C1 Al1 C16 N1 52.78(16) . . . . no C1 Al1 C16 N2 -137.60(16) . . . . no C17 N1 C16 Al1 171.19(12) . . . . no C17 N1 C16 N2 -0.69(19) . . . . no C19 N1 C16 Al1 -5.7(2) . . . . no C19 N1 C16 N2 -177.60(15) . . . . no C16 N1 C17 C18 -0.6(2) . . . . no C16 N1 C17 C22 178.77(17) . . . . no C19 N1 C17 C18 176.21(16) . . . . no C19 N1 C17 C22 -4.4(3) . . . . no C16 N1 C19 C20 -109.30(19) . . . . no C16 N1 C19 C21 122.91(18) . . . . no C17 N1 C19 C20 74.3(2) . . . . no C17 N1 C19 C21 -53.5(2) . . . . no C18 N2 C16 Al1 -169.33(13) . . . . no C18 N2 C16 N1 1.70(19) . . . . no C24 N2 C16 Al1 13.8(2) . . . . no C24 N2 C16 N1 -175.21(15) . . . . no C16 N2 C18 C17 -2.1(2) . . . . no C16 N2 C18 C23 172.66(17) . . . . no C24 N2 C18 C17 174.64(16) . . . . no C24 N2 C18 C23 -10.6(3) . . . . no C16 N2 C24 C25 117.05(18) . . . . no C16 N2 C24 C26 -114.61(19) . . . . no C18 N2 C24 C25 -59.3(2) . . . . no C18 N2 C24 C26 69.0(2) . . . . no Al1 C1 C2 C3 164.77(14) . . . . no Al1 C1 C2 C7 -16.7(2) . . . . no C6 C1 C2 C3 -6.4(3) . . . . no C6 C1 C2 C7 172.18(16) . . . . no Al1 C1 C6 C5 -165.74(14) . . . . no Al1 C1 C6 C13 18.4(2) . . . . no C2 C1 C6 C5 6.3(3) . . . . no C2 C1 C6 C13 -169.53(16) . . . . no C1 C2 C3 C4 1.4(3) . . . . no C7 C2 C3 C4 -177.16(17) . . . . no C1 C2 C7 C8 -124.03(18) . . . . no C1 C2 C7 C9 111.31(19) . . . . no C3 C2 C7 C8 54.6(2) . . . . no C3 C2 C7 C9 -70.1(2) . . . . no C2 C3 C4 C5 3.7(3) . . . . no C2 C3 C4 C10 -176.44(17) . . . . no C3 C4 C5 C6 -3.8(3) . . . . no C10 C4 C5 C6 176.39(17) . . . . no C3 C4 C10 C11 -164.24(17) . . . . no C3 C4 C10 C12 71.0(2) . . . . no C5 C4 C10 C11 15.6(3) . . . . no C5 C4 C10 C12 -109.2(2) . . . . no C4 C5 C6 C1 -1.3(3) . . . . no C4 C5 C6 C13 174.68(16) . . . . no C1 C6 C13 C14 -128.80(18) . . . . no C1 C6 C13 C15 105.80(19) . . . . no C5 C6 C13 C14 55.2(2) . . . . no C5 C6 C13 C15 -70.2(2) . . . . no N1 C17 C18 N2 1.6(2) . . . . no N1 C17 C18 C23 -173.02(18) . . . . no C22 C17 C18 N2 -177.76(18) . . . . no C22 C17 C18 C23 7.7(3) . . . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C7 H7 I1 1.0000 2.9700 3.783(2) 139.00 . yes C24 H24 I2 1.0000 2.8100 3.795(2) 168.00 . yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; _shelx_res_file ; TITL WeeCa10_1_0m_a.res in P2(1)/n WeeCa10_1_0m.res created by SHELXL-2016/6 at 17:44:19 on 25-Oct-2019 CELL 0.71073 10.1450 17.0528 17.0439 90.000 102.029 90.000 ZERR 4.00 0.0023 0.0037 0.0034 0.000 0.008 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H AL I N UNIT 104 172 4 8 8 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.120 SIZE 0.085 0.174 0.348 ACTA L.S. 4 FMAP 2 PLAN 10 0 0.00 HTAB BOND $H CONF OMIT -1 0 1 ! affected by beamstop WGHT 0.015200 2.649700 FVAR 0.23042 I1 4 0.390512 0.708996 0.097461 11.00000 0.02218 0.01434 = 0.01732 0.00339 0.00606 0.00206 I2 4 0.125807 0.534871 0.112224 11.00000 0.01504 0.02027 = 0.01829 -0.00415 -0.00145 -0.00174 AL1 3 0.340854 0.599702 0.193371 11.00000 0.01107 0.01127 = 0.01200 -0.00064 0.00143 0.00070 N1 5 0.431182 0.709414 0.334480 11.00000 0.01186 0.01243 = 0.01455 -0.00096 0.00246 -0.00096 N2 5 0.213882 0.706598 0.306828 11.00000 0.01262 0.01176 = 0.01292 0.00025 0.00285 0.00049 C1 1 0.475430 0.517514 0.236776 11.00000 0.01286 0.00960 = 0.01188 -0.00278 0.00148 -0.00122 C2 1 0.596105 0.501184 0.210528 11.00000 0.01453 0.01126 = 0.01185 -0.00256 0.00250 -0.00140 C3 1 0.696562 0.455437 0.257405 11.00000 0.01154 0.01585 = 0.01681 -0.00338 0.00476 0.00109 AFIX 43 H3 2 0.777504 0.446298 0.239113 11.00000 -1.20000 AFIX 0 C4 1 0.682461 0.422710 0.329999 11.00000 0.01578 0.01036 = 0.01347 -0.00250 0.00011 0.00119 C5 1 0.559796 0.433286 0.352775 11.00000 0.01750 0.01082 = 0.01284 -0.00002 0.00355 -0.00029 AFIX 43 H5 2 0.545437 0.408922 0.400417 11.00000 -1.20000 AFIX 0 C6 1 0.456771 0.479008 0.307191 11.00000 0.01290 0.01029 = 0.01427 -0.00345 0.00270 -0.00114 C7 1 0.618381 0.531174 0.130159 11.00000 0.01331 0.01860 = 0.01183 0.00057 0.00384 0.00195 AFIX 13 H7 2 0.532375 0.556105 0.101791 11.00000 -1.20000 AFIX 0 C8 1 0.650409 0.464696 0.076813 11.00000 0.02877 0.02534 = 0.01561 -0.00179 0.00680 0.00602 AFIX 137 H8A 2 0.578952 0.425098 0.070376 11.00000 -1.50000 H8B 2 0.736709 0.440647 0.101768 11.00000 -1.50000 H8C 2 0.656083 0.485760 0.024122 11.00000 -1.50000 AFIX 0 C9 1 0.727839 0.593898 0.140809 11.00000 0.01951 0.02533 = 0.01867 0.00433 0.00519 -0.00285 AFIX 137 H9A 2 0.735049 0.614457 0.088175 11.00000 -1.50000 H9B 2 0.814246 0.570895 0.167215 11.00000 -1.50000 H9C 2 0.704557 0.636645 0.173882 11.00000 -1.50000 AFIX 0 C10 1 0.800097 0.377427 0.380088 11.00000 0.01794 0.01863 = 0.01551 -0.00003 0.00297 0.00602 AFIX 13 H10 2 0.836026 0.342102 0.342644 11.00000 -1.20000 AFIX 0 C11 1 0.764572 0.325965 0.445619 11.00000 0.02321 0.01938 = 0.01672 0.00192 -0.00135 0.00484 AFIX 137 H11A 2 0.690249 0.290870 0.422219 11.00000 -1.50000 H11B 2 0.737208 0.359123 0.486403 11.00000 -1.50000 H11C 2 0.843380 0.294758 0.470440 11.00000 -1.50000 AFIX 0 C12 1 0.913864 0.433993 0.416637 11.00000 0.01467 0.03153 = 0.02754 0.00545 -0.00035 0.00065 AFIX 137 H12A 2 0.942199 0.463559 0.373688 11.00000 -1.50000 H12B 2 0.990514 0.404117 0.446674 11.00000 -1.50000 H12C 2 0.881594 0.470458 0.452909 11.00000 -1.50000 AFIX 0 C13 1 0.321346 0.481551 0.332504 11.00000 0.01388 0.01311 = 0.01613 0.00182 0.00549 0.00133 AFIX 13 H13 2 0.264530 0.521381 0.297882 11.00000 -1.20000 AFIX 0 C14 1 0.331604 0.506903 0.419542 11.00000 0.01933 0.03365 = 0.01952 -0.00026 0.00852 0.00407 AFIX 137 H14A 2 0.372958 0.559010 0.427608 11.00000 -1.50000 H14B 2 0.387186 0.469213 0.455368 11.00000 -1.50000 H14C 2 0.241249 0.508750 0.431481 11.00000 -1.50000 AFIX 0 C15 1 0.248895 0.402558 0.316307 11.00000 0.01980 0.01871 = 0.03883 -0.00163 0.01376 -0.00395 AFIX 137 H15A 2 0.241055 0.388270 0.259828 11.00000 -1.50000 H15B 2 0.158733 0.406664 0.328234 11.00000 -1.50000 H15C 2 0.300545 0.362204 0.350495 11.00000 -1.50000 AFIX 0 C16 1 0.323941 0.673905 0.286472 11.00000 0.01178 0.01079 = 0.01360 0.00233 0.00236 0.00075 C17 1 0.388494 0.764657 0.383963 11.00000 0.01913 0.01174 = 0.01415 -0.00116 0.00368 0.00122 C18 1 0.251775 0.763871 0.365619 11.00000 0.01909 0.01244 = 0.01325 -0.00084 0.00421 0.00007 C19 1 0.573129 0.692830 0.329640 11.00000 0.01121 0.01646 = 0.01853 -0.00303 0.00338 -0.00013 AFIX 13 H19 2 0.569544 0.658135 0.281940 11.00000 -1.20000 AFIX 0 C20 1 0.647570 0.647241 0.402175 11.00000 0.01511 0.02068 = 0.02532 0.00034 0.00088 0.00070 AFIX 137 H20A 2 0.596276 0.599993 0.409215 11.00000 -1.50000 H20B 2 0.657509 0.680145 0.450192 11.00000 -1.50000 H20C 2 0.736884 0.632215 0.393848 11.00000 -1.50000 AFIX 0 C21 1 0.646383 0.767548 0.313764 11.00000 0.01878 0.02197 = 0.02751 0.00187 0.00658 -0.00512 AFIX 137 H21A 2 0.724495 0.753777 0.291074 11.00000 -1.50000 H21B 2 0.676720 0.796032 0.364239 11.00000 -1.50000 H21C 2 0.584936 0.800777 0.275791 11.00000 -1.50000 AFIX 0 C22 1 0.478658 0.813789 0.445552 11.00000 0.02177 0.02195 = 0.02448 -0.01041 0.00027 -0.00086 AFIX 137 H22A 2 0.516875 0.856472 0.418869 11.00000 -1.50000 H22B 2 0.551695 0.781223 0.475505 11.00000 -1.50000 H22C 2 0.426438 0.835842 0.482606 11.00000 -1.50000 AFIX 0 C23 1 0.157342 0.818170 0.395586 11.00000 0.02289 0.01770 = 0.02136 -0.00200 0.00690 0.00451 AFIX 137 H23A 2 0.112215 0.851980 0.351626 11.00000 -1.50000 H23B 2 0.208180 0.850624 0.438985 11.00000 -1.50000 H23C 2 0.089796 0.787461 0.415769 11.00000 -1.50000 AFIX 0 C24 1 0.074907 0.679592 0.272448 11.00000 0.01098 0.01489 = 0.01704 0.00092 0.00109 -0.00004 AFIX 13 H24 2 0.083492 0.635166 0.235543 11.00000 -1.20000 AFIX 0 C25 1 0.006611 0.646607 0.336336 11.00000 0.02021 0.03363 = 0.02442 0.00552 0.00455 -0.00879 AFIX 137 H25A 2 -0.076690 0.619799 0.310674 11.00000 -1.50000 H25B 2 -0.014755 0.689439 0.369947 11.00000 -1.50000 H25C 2 0.067114 0.609253 0.369700 11.00000 -1.50000 AFIX 0 C26 1 -0.006589 0.742460 0.221370 11.00000 0.01687 0.03348 = 0.04516 0.02059 -0.00749 -0.00434 AFIX 137 H26A 2 0.041839 0.760267 0.180539 11.00000 -1.50000 H26B 2 -0.020060 0.786828 0.255392 11.00000 -1.50000 H26C 2 -0.094314 0.720991 0.195106 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa10_1_0m_a.res in P2(1)/n REM R1 = 0.0151 for 4915 Fo > 4sig(Fo) and 0.0174 for all 5252 data REM 292 parameters refined using 0 restraints END WGHT 0.0117 2.9344 REM Instructions for potential hydrogen bonds HTAB C24 I2 REM Highest difference peak 0.598, deepest hole -0.614, 1-sigma level 0.057 Q1 1 0.1238 0.5087 0.1571 11.00000 0.05 0.60 Q2 1 0.3303 0.6779 0.1078 11.00000 0.05 0.40 Q3 1 0.6036 0.5172 0.1722 11.00000 0.05 0.34 Q4 1 0.3226 0.6380 0.2598 11.00000 0.05 0.34 Q5 1 0.3947 0.4805 0.3199 11.00000 0.05 0.33 Q6 1 0.4186 0.5434 0.2186 11.00000 0.05 0.32 Q7 1 0.5026 0.7028 0.3359 11.00000 0.05 0.31 Q8 1 0.5308 0.5106 0.2240 11.00000 0.05 0.31 Q9 1 0.7507 0.4019 0.3583 11.00000 0.05 0.31 Q10 1 0.4741 0.5039 0.2767 11.00000 0.05 0.31 ; _shelx_res_checksum 62754 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_weeca17_0ma _database_code_depnum_ccdc_archive 'CCDC 1989172' loop_ _audit_author_name _audit_author_address 'Franziska Hanusch' ;TU Munich Germany ; _audit_update_record ; 2020-03-09 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C58 H100 Al2 N4 O1.79' _chemical_formula_iupac ? _chemical_formula_weight 936.20 _chemical_compound_source 'see text' 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' Al Al 0.0645 0.0514 ' 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' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.035(2) _cell_length_b 15.3951(8) _cell_length_c 21.8876(12) _cell_angle_alpha 90 _cell_angle_beta 104.190(3) _cell_angle_gamma 90 _cell_volume 11771.9(11) _cell_formula_units_Z 8 _cell_measurement_temperature 103 _cell_measurement_reflns_used 9831 _cell_measurement_theta_min 2.3319 _cell_measurement_theta_max 25.3385 _cell_special_details ; ; _exptl_crystal_description fragment _exptl_crystal_colour 'clear red' _exptl_crystal_size_max 0.311 _exptl_crystal_size_mid 0.173 _exptl_crystal_size_min 0.136 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.056 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 4131 _exptl_absorpt_coefficient_mu 0.090 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_absorpt_correction_T_min 0.7096 _exptl_absorpt_correction_T_max 0.7452 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; Diffractometer operator F. Hanusch scanspeed 12 s per frame dx 70 mm 1819 frames measured in 7 data sets phi-scans with delta_phi = 0.5 omega-scans with delta_omega = 0.5 ; _diffrn_ambient_temperature 103 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'TXS rotating anode' _diffrn_radiation_monochromator 'Helios optic' _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Bruker Photon CMOS ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_detector ' CMOS plate ' _diffrn_detector_area_resol_mean 16 # number of measured reflections (redundant set) _diffrn_reflns_number 85121 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_unetI/netI 0.0316 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 43 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 25.36 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 10794 # number of observed reflections (> n sig(I)) _reflns_number_gt 7965 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX III Control Software (Bruker, 2016)' _computing_cell_refinement 'SAINT (Bruker, 2017)' _computing_data_reduction 'SAINT (Bruker, 2017)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)' _computing_molecular_graphics 'PLATON (Spek, 2011)' _computing_publication_material 'PLATON (Spek, 2011), enCIFer (Allen, 2014)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0689P)^2^+20.2325P] WHERE P=(FO^2^+2FC^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H-atom parameters # refxyz - refined H-atom coordinates only # refU - refined H-atom U only # noref - no refinement of H-atom parameters # constr - H-atom parameters constrained # hetero - H-atom parameters constrained for H on C, # all H-atom parameters refined for H on # heteroatoms # heteroxyz - H-atom parameters constrained for H on C, # refined H-atom coordinates only for H # on heteroatoms # heteroU - H-atom parameters constrained for H on C, # refined H-atom U's only for H on # heteroatoms # heteronoref - H-atom parameters constrained for H on C, # no refinement of H-atom parameters for # H on heteroatoms # hetero-mixed - H-atom parameters constrained for H on C # and some heteroatoms, all H-atom # parameters refined for H on remaining # heteroatoms. # heteroxyz-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # coordinates only for H on remaining # heteroatoms. # heteroU-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # U's only for H on remaining heteroatoms # heteronoref-mixed - H-atom parameters constrained for H on C # and some heteroatoms, no refinement of # H-atom parameters for H on remaining # heteroatoms # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 10794 _refine_ls_number_parameters 766 _refine_ls_number_restraints 516 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0845 _refine_ls_R_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.1602 _refine_ls_wR_factor_gt 0.1440 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.067 _refine_ls_shift/su_mean 0.003 _refine_diff_density_max 0.659 _refine_diff_density_min -0.596 _refine_diff_density_rms 0.060 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1A Al Uani 0.6214(6) 0.2711(17) 0.4883(13) 0.199(6) 0.0273(14) d UP A 1 Al1D Al Uani 0.62623(15) 0.2757(4) 0.4875(3) 0.801(6) 0.0287(6) d UP A 2 Al2A Al Uani 0.6161(4) 0.2351(12) 0.5910(8) 0.199(6) 0.0268(14) d UP A 1 Al2D Al Uani 0.62342(8) 0.2346(3) 0.5947(2) 0.801(6) 0.0256(5) d UP A 2 O1D O Uani 0.58635(17) 0.2507(5) 0.5243(3) 0.801(6) 0.0285(9) d UP A 2 O2D O Uani 0.65996(5) 0.25889(12) 0.55839(9) 0.801(6) 0.0316(7) d UP A 2 O3A O Uani 0.5912(8) 0.253(2) 0.5182(14) 0.199(6) 0.0280(14) d UP A 1 N1 N Uani 0.60747(6) 0.10730(12) 0.40561(9) 1.000 0.0328(6) d . . . N2 N Uani 0.65820(6) 0.17152(12) 0.39287(9) 1.000 0.0312(6) d . . . N4 N Uani 0.64862(5) 0.34873(13) 0.70942(10) 1.000 0.0327(7) d . . . N5 N Uani 0.59939(5) 0.40843(12) 0.64783(10) 1.000 0.0323(6) d . . . C1 C Uani 0.57508(8) 0.70621(17) 0.42132(16) 1.000 0.0524(10) d . . . C2 C Uani 0.58977(8) 0.65461(16) 0.37233(14) 1.000 0.0452(9) d . . . C3 C Uani 0.59931(7) 0.56190(15) 0.39579(12) 1.000 0.0335(8) d . . . C4 C Uani 0.57391(7) 0.49336(15) 0.37872(12) 1.000 0.0343(8) d . . . C5 C Uani 0.58291(6) 0.40976(14) 0.40223(11) 1.000 0.0303(7) d . . . C6 C Uani 0.61855(6) 0.39101(14) 0.44407(11) 1.000 0.0288(7) d . . . C7 C Uani 0.61841(6) 0.11732(14) 0.63188(11) 1.000 0.0274(7) d . . . C8 C Uani 0.64761(6) 0.05450(14) 0.63854(11) 1.000 0.0297(7) d . . . C9 C Uani 0.64001(7) -0.03291(15) 0.64700(12) 1.000 0.0346(8) d . . . C10 C Uani 0.60401(7) -0.06199(15) 0.64944(13) 1.000 0.0362(8) d . . . C11D C Uani 0.59593(8) -0.15898(16) 0.65299(15) 1.000 0.0495(9) d . . . C12D C Uani 0.57478(9) -0.19298(18) 0.58828(17) 1.000 0.0608(13) d . . . C13D C Uani 0.57427(9) -0.18123(18) 0.70229(17) 1.000 0.0603(11) d . . . C14 C Uani 0.63430(7) 0.54435(15) 0.43673(12) 1.000 0.0329(8) d . . . C15 C Uani 0.64456(6) 0.46098(15) 0.46070(12) 1.000 0.0314(7) d . . . C16 C Uani 0.68363(7) 0.44817(17) 0.50578(13) 1.000 0.0405(9) d . . . C17 C Uani 0.71566(8) 0.4925(3) 0.48282(18) 1.000 0.0718(15) d . . . C18 C Uani 0.68367(8) 0.47891(19) 0.57101(14) 1.000 0.0528(10) d . . . C19 C Uani 0.56229(10) 0.6611(2) 0.30777(16) 1.000 0.0638(11) d . . . C20A C Uani 0.55544(19) 0.339(3) 0.3809(5) 0.415(9) 0.0362(17) d DUP B 3 C20D C Uani 0.55150(14) 0.3376(19) 0.3820(3) 0.585(9) 0.0353(12) d DUP B 4 C21A C Uani 0.5146(2) 0.3564(6) 0.3851(5) 0.415(9) 0.0475(19) d DUP B 3 C21D C Uani 0.51991(16) 0.3494(4) 0.4165(3) 0.585(9) 0.0401(16) d DUP B 4 C22A C Uani 0.5563(3) 0.3054(5) 0.3153(3) 0.415(9) 0.046(2) d DUP B 3 C22D C Uani 0.5352(2) 0.3384(4) 0.3104(2) 0.585(9) 0.0530(17) d DUP B 4 C23 C Uani 0.63006(6) 0.17759(14) 0.42423(11) 1.000 0.0284(7) d . . . C24 C Uani 0.57455(7) 0.08719(16) 0.43300(13) 1.000 0.0379(8) d . . . C25 C Uani 0.53664(8) 0.08714(19) 0.38357(15) 1.000 0.0527(10) d . . . C26 C Uani 0.58134(8) 0.00394(17) 0.47189(13) 1.000 0.0446(9) d . . . C27 C Uani 0.62113(8) 0.05835(17) 0.36177(12) 1.000 0.0412(9) d . . . C28 C Uani 0.60215(10) -0.0217(2) 0.32917(17) 1.000 0.0694(12) d . . . C29 C Uani 0.65309(8) 0.09846(17) 0.35433(12) 1.000 0.0399(8) d . . . C30 C Uani 0.67888(10) 0.0716(2) 0.31325(15) 1.000 0.0608(11) d . . . C31 C Uani 0.68860(8) 0.23799(16) 0.40066(13) 1.000 0.0408(9) d . . . C32 C Uani 0.72863(8) 0.2000(2) 0.42188(15) 1.000 0.0542(10) d . . . C33 C Uani 0.68347(10) 0.2939(2) 0.34266(18) 1.000 0.0751(14) d . . . C34 C Uani 0.62148(6) 0.33574(14) 0.65560(11) 1.000 0.0292(7) d . . . C35A C Uani 0.67941(18) 0.2840(11) 0.7318(3) 0.735(19) 0.0397(11) d DUP . 7 C35D C Uani 0.6801(5) 0.285(3) 0.7312(9) 0.265(19) 0.0435(17) d DUP . 8 C36A C Uani 0.71588(16) 0.3128(4) 0.7140(4) 0.735(19) 0.0455(16) d DUP . 7 C36D C Uani 0.7197(4) 0.3247(11) 0.7395(11) 0.265(19) 0.052(3) d DUP . 8 C37A C Uani 0.6845(2) 0.2583(6) 0.8004(3) 0.735(19) 0.0550(19) d DUP . 7 C37D C Uani 0.6736(5) 0.2370(13) 0.7885(8) 0.265(19) 0.055(3) d DUP . 8 C38 C Uani 0.64423(7) 0.42974(17) 0.73556(13) 1.000 0.0412(9) d . . . C39 C Uani 0.66990(9) 0.4647(2) 0.79499(15) 1.000 0.0587(11) d . . . C40 C Uani 0.61312(7) 0.46666(16) 0.69726(13) 1.000 0.0394(9) d . . . C41 C Uani 0.59581(9) 0.55317(19) 0.70506(17) 1.000 0.0620(11) d . . . C42 C Uani 0.56573(7) 0.41823(16) 0.59398(13) 1.000 0.0384(8) d . . . C43 C Uani 0.56725(8) 0.50116(17) 0.55639(14) 1.000 0.0475(10) d . . . C44 C Uani 0.52875(7) 0.40909(17) 0.61530(15) 1.000 0.0475(9) d . . . C45 C Uani 0.58202(6) 0.08759(14) 0.63713(11) 1.000 0.0283(7) d . . . C46 C Uani 0.54854(6) 0.15081(15) 0.63143(12) 1.000 0.0325(8) d . . . C47 C Uani 0.51887(7) 0.14026(17) 0.56862(12) 1.000 0.0391(8) d . . . C48 C Uani 0.53002(7) 0.14365(17) 0.68723(13) 1.000 0.0411(9) d . . . C49 C Uani 0.57546(7) -0.00014(15) 0.64562(12) 1.000 0.0342(8) d . . . C50 C Uani 0.68779(7) 0.08023(16) 0.63424(12) 1.000 0.0360(8) d . . . C51 C Uani 0.69604(9) 0.0478(2) 0.57298(16) 1.000 0.0591(11) d . . . C52 C Uani 0.71856(8) 0.0508(2) 0.69172(16) 1.000 0.0581(10) d . . . C53D C Uani 0.68815(14) 0.3346(4) 1.1779(2) 0.784(4) 0.0854(10) d DUP . 6 C54D C Uani 0.70840(13) 0.2879(3) 1.1325(2) 0.784(4) 0.0822(9) d DUP . 6 C55D C Uani 0.68144(13) 0.2557(3) 1.0722(2) 0.784(4) 0.0805(9) d DUP . 6 C56D C Uani 0.70135(12) 0.2077(3) 1.0280(2) 0.784(4) 0.0796(9) d DUP . 6 C57D C Uani 0.67413(13) 0.1730(3) 0.9715(2) 0.784(4) 0.0797(9) d DUP . 6 C58D C Uani 0.69461(14) 0.1173(3) 0.9317(2) 0.784(4) 0.0809(10) d DUP . 6 C53A C Uani 0.7074(4) 0.3564(11) 1.1858(6) 0.216(4) 0.0832(11) d DUP . 5 C54A C Uani 0.6825(3) 0.3025(10) 1.1313(6) 0.216(4) 0.0817(9) d DUP . 5 C55A C Uani 0.7042(3) 0.2671(10) 1.0855(6) 0.216(4) 0.0809(9) d DUP . 5 C56A C Uani 0.6804(3) 0.2088(10) 1.0340(6) 0.216(4) 0.0801(9) d DUP . 5 C57A C Uani 0.7016(3) 0.1807(10) 0.9876(6) 0.216(4) 0.0800(9) d DUP . 5 C58A C Uani 0.6765(4) 0.1237(11) 0.9361(6) 0.216(4) 0.0808(11) d DUP . 5 H1A H Uiso 0.57137 0.76704 0.40802 1.000 0.0790 c RU . . H1B H Uiso 0.59380 0.70294 0.46215 1.000 0.0790 c RU . . H1C H Uiso 0.55066 0.68173 0.42520 1.000 0.0790 c RU . . H2 H Uiso 0.61432 0.68231 0.36910 1.000 0.0540 c RU . . H4 H Uiso 0.54978 0.50361 0.35030 1.000 0.0410 c RU . . H9 H Uiso 0.66020 -0.07389 0.65123 1.000 0.0410 c RU . . H11D H Uiso 0.62118 -0.18943 0.66507 1.000 0.0590 c RU . . H12A H Uiso 0.54993 -0.16384 0.57482 1.000 0.0910 c RU . . H12B H Uiso 0.57082 -0.25574 0.59073 1.000 0.0910 c RU . . H12C H Uiso 0.59001 -0.18119 0.55775 1.000 0.0910 c RU . . H13A H Uiso 0.54912 -0.15307 0.69140 1.000 0.0900 c RU . . H13B H Uiso 0.58876 -0.16068 0.74364 1.000 0.0900 c RU . . H13C H Uiso 0.57095 -0.24433 0.70365 1.000 0.0900 c RU . . H14 H Uiso 0.65205 0.59052 0.44907 1.000 0.0390 c RU . . H16 H Uiso 0.68911 0.38442 0.50831 1.000 0.0490 c RU . . H17A H Uiso 0.71594 0.47033 0.44097 1.000 0.1080 c RU . . H17B H Uiso 0.74031 0.48027 0.51232 1.000 0.1080 c RU . . H17C H Uiso 0.71127 0.55537 0.48046 1.000 0.1080 c RU . . H18A H Uiso 0.67685 0.54063 0.56960 1.000 0.0790 c RU . . H18B H Uiso 0.70922 0.47078 0.59891 1.000 0.0790 c RU . . H18C H Uiso 0.66496 0.44535 0.58704 1.000 0.0790 c RU . . H19A H Uiso 0.56010 0.72195 0.29409 1.000 0.0950 c RU . . H19B H Uiso 0.53708 0.63950 0.30995 1.000 0.0950 c RU . . H19C H Uiso 0.57196 0.62622 0.27756 1.000 0.0950 c RU . . H20A H Uiso 0.56465 0.28945 0.41033 0.415(9) 0.0440 c RUP B 3 H20D H Uiso 0.56382 0.27988 0.39404 0.585(9) 0.0430 c RUP B 4 H21A H Uiso 0.50340 0.40255 0.35546 0.415(9) 0.0710 c RUP B 3 H21B H Uiso 0.51466 0.37458 0.42810 0.415(9) 0.0710 c RUP B 3 H21C H Uiso 0.49929 0.30335 0.37463 0.415(9) 0.0710 c RUP B 3 H21D H Uiso 0.50848 0.40714 0.40728 0.585(9) 0.0600 c RUP B 4 H21E H Uiso 0.53072 0.34358 0.46195 0.585(9) 0.0600 c RUP B 4 H21F H Uiso 0.50019 0.30493 0.40237 0.585(9) 0.0600 c RUP B 4 H22A H Uiso 0.53800 0.25755 0.30349 0.415(9) 0.0700 c RUP B 3 H22B H Uiso 0.58211 0.28456 0.31599 0.415(9) 0.0700 c RUP B 3 H22C H Uiso 0.54938 0.35253 0.28458 0.415(9) 0.0700 c RUP B 3 H22D H Uiso 0.55617 0.33400 0.28936 0.585(9) 0.0790 c RUP B 4 H22E H Uiso 0.52117 0.39274 0.29800 0.585(9) 0.0790 c RUP B 4 H22F H Uiso 0.51777 0.28910 0.29817 0.585(9) 0.0790 c RUP B 4 H24 H Uiso 0.57310 0.13540 0.46295 1.000 0.0460 c RU . . H25A H Uiso 0.53493 0.13925 0.35731 1.000 0.0790 c RU . . H25B H Uiso 0.51551 0.08684 0.40448 1.000 0.0790 c RU . . H25C H Uiso 0.53506 0.03530 0.35707 1.000 0.0790 c RU . . H26A H Uiso 0.58148 -0.04578 0.44400 1.000 0.0670 c RU . . H26B H Uiso 0.56084 -0.00346 0.49376 1.000 0.0670 c RU . . H26C H Uiso 0.60604 0.00755 0.50292 1.000 0.0670 c RU . . H28A H Uiso 0.57597 -0.00762 0.30594 1.000 0.1040 c RU . . H28B H Uiso 0.60147 -0.06667 0.36056 1.000 0.1040 c RU . . H28C H Uiso 0.61664 -0.04301 0.29974 1.000 0.1040 c RU . . H30A H Uiso 0.66605 0.02731 0.28326 1.000 0.0910 c RU . . H30B H Uiso 0.70268 0.04766 0.33953 1.000 0.0910 c RU . . H30C H Uiso 0.68474 0.12221 0.29014 1.000 0.0910 c RU . . H31 H Uiso 0.68527 0.27720 0.43534 1.000 0.0490 c RU . . H32A H Uiso 0.73407 0.16463 0.38790 1.000 0.0810 c RU . . H32B H Uiso 0.73028 0.16373 0.45923 1.000 0.0810 c RU . . H32C H Uiso 0.74735 0.24727 0.43221 1.000 0.0810 c RU . . H33A H Uiso 0.68723 0.25854 0.30743 1.000 0.1130 c RU . . H33B H Uiso 0.70227 0.34114 0.35084 1.000 0.1130 c RU . . H33C H Uiso 0.65758 0.31837 0.33199 1.000 0.1130 c RU . . H35A H Uiso 0.67084 0.23008 0.70682 0.735(19) 0.0480 c RUP . 7 H35D H Uiso 0.67730 0.24036 0.69697 0.265(19) 0.0520 c RUP . 8 H36A H Uiso 0.71046 0.32172 0.66830 0.735(19) 0.0690 c RUP . 7 H36B H Uiso 0.73557 0.26792 0.72648 0.735(19) 0.0690 c RUP . 7 H36C H Uiso 0.72502 0.36726 0.73566 0.735(19) 0.0690 c RUP . 7 H36D H Uiso 0.73880 0.27846 0.74328 0.265(19) 0.0770 c RUP . 8 H36E H Uiso 0.72570 0.36053 0.77769 0.265(19) 0.0770 c RUP . 8 H36F H Uiso 0.72005 0.36100 0.70285 0.265(19) 0.0770 c RUP . 8 H37A H Uiso 0.65936 0.24684 0.80847 0.735(19) 0.0830 c RUP . 7 H37B H Uiso 0.69703 0.30570 0.82760 0.735(19) 0.0830 c RUP . 7 H37C H Uiso 0.70028 0.20585 0.80923 0.735(19) 0.0830 c RUP . 7 H37D H Uiso 0.64736 0.21444 0.77909 0.265(19) 0.0830 c RUP . 8 H37E H Uiso 0.67750 0.27711 0.82424 0.265(19) 0.0830 c RUP . 8 H37F H Uiso 0.69171 0.18860 0.79905 0.265(19) 0.0830 c RUP . 8 H39A H Uiso 0.69642 0.46485 0.79113 1.000 0.0880 c RU . . H39B H Uiso 0.66789 0.42803 0.83062 1.000 0.0880 c RU . . H39C H Uiso 0.66215 0.52416 0.80205 1.000 0.0880 c RU . . H41A H Uiso 0.60288 0.59526 0.67628 1.000 0.0930 c RU . . H41B H Uiso 0.60533 0.57314 0.74860 1.000 0.0930 c RU . . H41C H Uiso 0.56788 0.54770 0.69539 1.000 0.0930 c RU . . H42 H Uiso 0.56645 0.36855 0.56485 1.000 0.0460 c RU . . H43A H Uiso 0.59266 0.50688 0.54811 1.000 0.0710 c RU . . H43B H Uiso 0.56225 0.55145 0.58063 1.000 0.0710 c RU . . H43C H Uiso 0.54782 0.49836 0.51631 1.000 0.0710 c RU . . H44A H Uiso 0.50685 0.41229 0.57857 1.000 0.0710 c RU . . H44B H Uiso 0.52703 0.45611 0.64466 1.000 0.0710 c RU . . H44C H Uiso 0.52856 0.35299 0.63638 1.000 0.0710 c RU . . H46 H Uiso 0.55922 0.21087 0.63218 1.000 0.0390 c RU . . H47A H Uiso 0.53083 0.15258 0.53388 1.000 0.0590 c RU . . H47B H Uiso 0.49768 0.18083 0.56690 1.000 0.0590 c RU . . H47C H Uiso 0.50908 0.08060 0.56484 1.000 0.0590 c RU . . H48A H Uiso 0.51084 0.18960 0.68427 1.000 0.0620 c RU . . H48B H Uiso 0.54972 0.14995 0.72674 1.000 0.0620 c RU . . H48C H Uiso 0.51766 0.08681 0.68634 1.000 0.0620 c RU . . H49 H Uiso 0.55081 -0.01821 0.64889 1.000 0.0410 c RU . . H50 H Uiso 0.68863 0.14513 0.63325 1.000 0.0430 c RU . . H51A H Uiso 0.67698 0.07161 0.53704 1.000 0.0890 c RU . . H51B H Uiso 0.69477 -0.01583 0.57175 1.000 0.0890 c RU . . H51C H Uiso 0.72166 0.06665 0.57084 1.000 0.0890 c RU . . H52A H Uiso 0.71938 -0.01279 0.69320 1.000 0.0870 c RU . . H52B H Uiso 0.71253 0.07315 0.73009 1.000 0.0870 c RU . . H52C H Uiso 0.74351 0.07322 0.68874 1.000 0.0870 c RU . . H53D H Uiso 0.67001 0.37733 1.15433 0.784(4) 0.1280 c RUP . 6 H53E H Uiso 0.70726 0.36421 1.21090 0.784(4) 0.1280 c RUP . 6 H53F H Uiso 0.67435 0.29189 1.19715 0.784(4) 0.1280 c RUP . 6 H54D H Uiso 0.72709 0.32830 1.12139 0.784(4) 0.0990 c RUP . 6 H54E H Uiso 0.72286 0.23772 1.15471 0.784(4) 0.0990 c RUP . 6 H55D H Uiso 0.66741 0.30608 1.04951 0.784(4) 0.0970 c RUP . 6 H55E H Uiso 0.66238 0.21638 1.08335 0.784(4) 0.0970 c RUP . 6 H56D H Uiso 0.71927 0.24799 1.01456 0.784(4) 0.0960 c RUP . 6 H56E H Uiso 0.71654 0.15917 1.05115 0.784(4) 0.0960 c RUP . 6 H57D H Uiso 0.66090 0.22185 0.94564 0.784(4) 0.0960 c RUP . 6 H57E H Uiso 0.65456 0.13742 0.98463 0.784(4) 0.0960 c RUP . 6 H58D H Uiso 0.67612 0.09821 0.89333 0.784(4) 0.1210 c RUP . 6 H58E H Uiso 0.70601 0.06639 0.95609 0.784(4) 0.1210 c RUP . 6 H58F H Uiso 0.71477 0.15166 0.92022 0.784(4) 0.1210 c RUP . 6 H53A H Uiso 0.72522 0.39257 1.16958 0.216(4) 0.1250 c RUP . 5 H53B H Uiso 0.72186 0.31716 1.21826 0.216(4) 0.1250 c RUP . 5 H53C H Uiso 0.69088 0.39369 1.20410 0.216(4) 0.1250 c RUP . 5 H54A H Uiso 0.67104 0.25329 1.14936 0.216(4) 0.0980 c RUP . 5 H54B H Uiso 0.66123 0.33942 1.10775 0.216(4) 0.0980 c RUP . 5 H55A H Uiso 0.72650 0.23357 1.10951 0.216(4) 0.0970 c RUP . 5 H55B H Uiso 0.71414 0.31651 1.06530 0.216(4) 0.0970 c RUP . 5 H56A H Uiso 0.67211 0.15684 1.05387 0.216(4) 0.0960 c RUP . 5 H56B H Uiso 0.65710 0.24065 1.01184 0.216(4) 0.0960 c RUP . 5 H57A H Uiso 0.72454 0.14754 1.00946 0.216(4) 0.0960 c RUP . 5 H57B H Uiso 0.71017 0.23239 0.96805 0.216(4) 0.0960 c RUP . 5 H58A H Uiso 0.64987 0.14336 0.92777 0.216(4) 0.1210 c RUP . 5 H58B H Uiso 0.67814 0.06309 0.95025 0.216(4) 0.1210 c RUP . 5 H58C H Uiso 0.68553 0.12825 0.89750 0.216(4) 0.1210 c RUP . 5 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 Al1A 0.026(3) 0.021(2) 0.037(2) 0.001(2) 0.012(2) 0.006(2) Al1D 0.0338(15) 0.0191(8) 0.0383(7) 0.0008(6) 0.0187(10) -0.0004(9) Al2A 0.032(3) 0.020(2) 0.035(2) 0.0007(18) 0.021(2) 0.000(2) Al2D 0.0226(10) 0.0184(6) 0.0378(8) -0.0011(5) 0.0113(8) 0.0014(8) O1D 0.0276(18) 0.0238(11) 0.0392(16) 0.0011(11) 0.0178(11) 0.0002(12) O2D 0.0317(11) 0.0258(11) 0.0401(12) 0.0005(8) 0.0141(9) 0.0018(8) O3A 0.029(3) 0.021(2) 0.038(2) 0.001(2) 0.016(2) 0.001(2) N1 0.0338(11) 0.0293(11) 0.0346(11) -0.0045(9) 0.0072(9) 0.0043(9) N2 0.0400(11) 0.0266(10) 0.0299(11) 0.0023(8) 0.0142(9) 0.0081(9) N4 0.0324(11) 0.0296(11) 0.0414(12) -0.0072(9) 0.0195(9) -0.0046(8) N5 0.0324(10) 0.0230(10) 0.0471(12) -0.0071(9) 0.0205(9) -0.0043(8) C1 0.0421(15) 0.0250(14) 0.092(2) -0.0006(14) 0.0202(16) 0.0032(11) C2 0.0398(14) 0.0265(13) 0.075(2) 0.0134(13) 0.0249(14) 0.0051(11) C3 0.0317(12) 0.0243(12) 0.0502(15) 0.0064(11) 0.0210(12) 0.0052(10) C4 0.0288(12) 0.0312(13) 0.0459(15) 0.0052(11) 0.0147(11) 0.0043(10) C5 0.0330(12) 0.0236(12) 0.0393(13) 0.0002(10) 0.0184(11) 0.0021(10) C6 0.0337(12) 0.0216(11) 0.0367(13) 0.0013(9) 0.0193(11) 0.0031(9) C7 0.0329(12) 0.0206(11) 0.0299(12) -0.0026(9) 0.0099(10) 0.0002(9) C8 0.0324(12) 0.0243(12) 0.0341(13) -0.0005(10) 0.0112(10) 0.0019(10) C9 0.0347(13) 0.0216(12) 0.0484(15) -0.0008(10) 0.0121(11) 0.0070(10) C10 0.0359(13) 0.0200(12) 0.0517(16) 0.0002(11) 0.0088(12) 0.0003(10) C11D 0.0425(15) 0.0197(13) 0.087(2) 0.0039(13) 0.0170(15) 0.0005(11) C12D 0.067(2) 0.0271(15) 0.092(3) -0.0172(15) 0.0266(19) -0.0098(14) C13D 0.065(2) 0.0264(15) 0.088(2) 0.0115(15) 0.0158(18) -0.0071(13) C14 0.0323(13) 0.0230(12) 0.0477(15) 0.0000(10) 0.0182(11) -0.0017(10) C15 0.0304(12) 0.0264(12) 0.0427(14) 0.0017(10) 0.0190(11) 0.0040(10) C16 0.0310(13) 0.0349(14) 0.0568(17) 0.0080(12) 0.0132(12) 0.0000(11) C17 0.0277(14) 0.101(3) 0.088(3) 0.039(2) 0.0168(16) 0.0027(16) C18 0.0498(17) 0.0478(17) 0.0553(19) 0.0099(14) 0.0021(14) -0.0083(14) C19 0.080(2) 0.0432(18) 0.071(2) 0.0258(16) 0.0237(19) 0.0222(16) C20A 0.036(3) 0.028(3) 0.047(3) 0.004(3) 0.015(3) -0.002(3) C20D 0.035(2) 0.026(2) 0.047(2) 0.002(2) 0.014(2) -0.004(3) C21A 0.041(3) 0.039(3) 0.063(4) -0.005(4) 0.014(3) -0.005(3) C21D 0.028(2) 0.034(3) 0.058(3) 0.008(3) 0.010(2) -0.0007(19) C22A 0.052(4) 0.041(4) 0.046(3) -0.004(3) 0.012(3) -0.007(3) C22D 0.057(3) 0.043(3) 0.057(3) 0.000(2) 0.010(3) -0.012(2) C23 0.0332(12) 0.0220(12) 0.0307(12) 0.0035(9) 0.0090(10) 0.0071(10) C24 0.0361(13) 0.0279(13) 0.0514(16) -0.0050(11) 0.0139(12) -0.0006(10) C25 0.0390(15) 0.0369(16) 0.077(2) -0.0010(14) 0.0044(15) -0.0026(12) C26 0.0531(16) 0.0356(15) 0.0464(16) -0.0050(12) 0.0150(13) -0.0012(12) C27 0.0495(16) 0.0382(15) 0.0347(14) -0.0127(11) 0.0079(12) 0.0047(12) C28 0.067(2) 0.067(2) 0.075(2) -0.0427(19) 0.0191(18) -0.0105(17) C29 0.0500(16) 0.0401(15) 0.0312(13) -0.0061(11) 0.0133(12) 0.0083(12) C30 0.074(2) 0.064(2) 0.0542(19) -0.0191(16) 0.0346(17) 0.0031(17) C31 0.0488(15) 0.0313(14) 0.0517(16) 0.0011(12) 0.0301(13) 0.0007(11) C32 0.0481(17) 0.0594(19) 0.0550(18) -0.0048(15) 0.0127(14) -0.0019(14) C33 0.070(2) 0.068(2) 0.095(3) 0.046(2) 0.035(2) 0.0100(18) C34 0.0295(12) 0.0229(12) 0.0402(14) -0.0025(10) 0.0183(11) -0.0042(9) C35A 0.0351(17) 0.0425(19) 0.0440(19) -0.0034(16) 0.0145(16) 0.0017(16) C35D 0.038(3) 0.048(3) 0.046(3) -0.003(3) 0.013(3) 0.003(3) C36A 0.032(2) 0.055(3) 0.053(3) -0.003(3) 0.017(2) 0.0009(18) C36D 0.043(4) 0.060(5) 0.055(6) -0.008(5) 0.016(5) 0.003(4) C37A 0.048(3) 0.074(4) 0.043(3) 0.006(2) 0.011(2) 0.006(3) C37D 0.048(5) 0.055(5) 0.056(5) -0.001(5) 0.000(5) -0.001(5) C38 0.0400(15) 0.0383(15) 0.0517(17) -0.0198(12) 0.0237(13) -0.0124(12) C39 0.0527(18) 0.058(2) 0.066(2) -0.0302(16) 0.0160(16) -0.0102(15) C40 0.0369(14) 0.0295(13) 0.0580(17) -0.0174(12) 0.0235(13) -0.0069(11) C41 0.0589(19) 0.0410(17) 0.090(2) -0.0302(16) 0.0260(18) 0.0029(14) C42 0.0356(13) 0.0264(13) 0.0553(17) -0.0051(11) 0.0152(12) 0.0041(10) C43 0.0520(16) 0.0349(15) 0.0625(19) 0.0030(13) 0.0273(15) 0.0114(12) C44 0.0359(14) 0.0325(14) 0.077(2) 0.0026(14) 0.0197(14) 0.0026(11) C45 0.0315(12) 0.0203(11) 0.0339(13) -0.0010(9) 0.0094(10) 0.0025(9) C46 0.0303(12) 0.0208(12) 0.0483(15) -0.0015(10) 0.0135(11) 0.0015(9) C47 0.0324(13) 0.0361(14) 0.0500(16) 0.0014(12) 0.0126(12) 0.0060(11) C48 0.0438(15) 0.0316(14) 0.0517(16) -0.0044(12) 0.0191(13) 0.0054(11) C49 0.0322(12) 0.0239(12) 0.0478(15) 0.0000(11) 0.0122(11) -0.0019(10) C50 0.0318(13) 0.0283(13) 0.0523(16) 0.0039(11) 0.0189(12) 0.0049(10) C51 0.0630(19) 0.0506(18) 0.078(2) -0.0078(16) 0.0445(18) 0.0037(15) C52 0.0329(14) 0.0544(19) 0.087(2) 0.0257(17) 0.0150(15) -0.0006(13) C53D 0.0760(18) 0.0875(18) 0.0829(18) 0.0221(15) 0.0009(16) -0.0127(16) C54D 0.0702(15) 0.0831(15) 0.0834(16) 0.0216(12) 0.0001(14) -0.0076(13) C55D 0.0689(15) 0.0810(15) 0.0824(16) 0.0223(12) 0.0008(13) -0.0071(13) C56D 0.0677(15) 0.0800(15) 0.0823(16) 0.0223(12) 0.0013(13) -0.0058(13) C57D 0.0677(15) 0.0800(15) 0.0826(16) 0.0213(12) 0.0016(13) -0.0037(13) C58D 0.0694(18) 0.0810(18) 0.0849(18) 0.0215(15) 0.0046(16) -0.0019(16) C53A 0.0719(19) 0.0849(19) 0.0832(19) 0.0217(17) 0.0007(18) -0.0096(17) C54A 0.0702(15) 0.0825(16) 0.0829(16) 0.0218(13) 0.0008(14) -0.0077(13) C55A 0.0691(15) 0.0815(15) 0.0827(16) 0.0219(12) 0.0009(14) -0.0067(13) C56A 0.0684(15) 0.0805(15) 0.0825(16) 0.0219(12) 0.0013(13) -0.0056(13) C57A 0.0681(15) 0.0803(16) 0.0828(16) 0.0218(12) 0.0017(14) -0.0049(13) C58A 0.0685(19) 0.0809(19) 0.0841(19) 0.0215(16) 0.0019(18) -0.0038(18) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1A O3A 1.43(4) . . yes Al1A C6 2.08(3) . . yes Al1A Al2A 2.37(3) . . yes Al1A C23 2.09(3) . . yes Al1D Al2D 2.456(8) . . yes Al1D O1D 1.852(9) . . yes Al1D O2D 1.740(6) . . yes Al1D C6 2.001(7) . . yes Al1D C23 2.077(7) . . yes Al2A O3A 1.65(3) . . yes Al2A C7 2.015(18) . . yes Al2A C34 2.074(18) . . yes Al2D O1D 1.792(8) . . yes Al2D O2D 1.737(4) . . yes Al2D C7 2.007(5) . . yes Al2D C34 2.062(5) . . yes N1 C23 1.355(3) . . yes N1 C24 1.487(3) . . yes N1 C27 1.401(3) . . yes N2 C23 1.360(3) . . yes N2 C29 1.391(3) . . yes N2 C31 1.478(3) . . yes N4 C34 1.349(3) . . yes N4 C35A 1.482(13) . . yes N4 C38 1.397(3) . . yes N4 C35D 1.49(3) . . yes N5 C34 1.360(3) . . yes N5 C40 1.399(3) . . yes N5 C42 1.477(3) . . yes C1 C2 1.530(4) . . no C2 C3 1.527(3) . . no C2 C19 1.517(5) . . no C3 C4 1.387(3) . . no C3 C14 1.383(4) . . no C4 C5 1.395(3) . . no C5 C6 1.412(3) . . no C5 C20D 1.57(2) . . no C5 C20A 1.47(3) . . no C6 C15 1.416(3) . . no C7 C8 1.410(3) . . no C7 C45 1.420(3) . . no C8 C9 1.395(3) . . no C8 C50 1.526(3) . . no C9 C10 1.386(4) . . no C10 C11D 1.527(3) . . no C10 C49 1.389(3) . . no C11D C12D 1.527(5) . . no C11D C13D 1.518(5) . . no C14 C15 1.402(3) . . no C15 C16 1.521(4) . . no C16 C17 1.528(4) . . no C16 C18 1.504(4) . . no C20A C21A 1.521(13) . . no C20A C22A 1.53(2) . . no C20D C22D 1.533(8) . . no C20D C21D 1.523(9) . . no C24 C26 1.525(4) . . no C24 C25 1.521(4) . . no C27 C28 1.502(4) . . no C27 C29 1.351(4) . . no C29 C30 1.501(4) . . no C31 C33 1.507(4) . . no C31 C32 1.520(4) . . no C35A C37A 1.520(10) . . no C35A C36A 1.525(10) . . no C35D C37D 1.52(3) . . no C35D C36D 1.52(3) . . no C38 C40 1.350(4) . . no C38 C39 1.499(4) . . no C40 C41 1.498(4) . . no C42 C43 1.527(4) . . no C42 C44 1.523(4) . . no C45 C46 1.531(3) . . no C45 C49 1.391(3) . . no C46 C48 1.533(4) . . no C46 C47 1.529(4) . . no C50 C51 1.527(4) . . no C50 C52 1.528(4) . . no C1 H1A 0.9800 . . no C1 H1B 0.9800 . . no C1 H1C 0.9800 . . no C2 H2 1.0000 . . no C4 H4 0.9500 . . no C9 H9 0.9500 . . no C11D H11D 1.0000 . . no C12D H12A 0.9800 . . no C12D H12B 0.9800 . . no C12D H12C 0.9800 . . no C13D H13A 0.9800 . . no C13D H13B 0.9800 . . no C13D H13C 0.9800 . . no C14 H14 0.9500 . . no C16 H16 1.0000 . . no C17 H17A 0.9800 . . no C17 H17B 0.9800 . . no C17 H17C 0.9800 . . no C18 H18A 0.9800 . . no C18 H18B 0.9800 . . no C18 H18C 0.9800 . . no C19 H19A 0.9800 . . no C19 H19B 0.9800 . . no C19 H19C 0.9800 . . no C20A H20A 1.0000 . . no C20D H20D 1.0000 . . no C21A H21C 0.9800 . . no C21A H21A 0.9800 . . no C21A H21B 0.9800 . . no C21D H21E 0.9800 . . no C21D H21D 0.9800 . . no C21D H21F 0.9800 . . no C22A H22C 0.9800 . . no C22A H22A 0.9800 . . no C22A H22B 0.9800 . . no C22D H22E 0.9800 . . no C22D H22D 0.9800 . . no C22D H22F 0.9800 . . no C24 H24 1.0000 . . no C25 H25A 0.9800 . . no C25 H25B 0.9800 . . no C25 H25C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C26 H26C 0.9800 . . no C28 H28A 0.9800 . . no C28 H28B 0.9800 . . no C28 H28C 0.9800 . . no C30 H30B 0.9800 . . no C30 H30A 0.9800 . . no C30 H30C 0.9800 . . no C31 H31 1.0000 . . no C32 H32C 0.9800 . . no C32 H32A 0.9800 . . no C32 H32B 0.9800 . . no C33 H33A 0.9800 . . no C33 H33B 0.9800 . . no C33 H33C 0.9800 . . no C35A H35A 1.0000 . . no C35D H35D 1.0000 . . no C36A H36B 0.9800 . . no C36A H36C 0.9800 . . no C36A H36A 0.9800 . . no C36D H36D 0.9800 . . no C36D H36E 0.9800 . . no C36D H36F 0.9800 . . no C37A H37C 0.9800 . . no C37A H37A 0.9800 . . no C37A H37B 0.9800 . . no C37D H37E 0.9800 . . no C37D H37D 0.9800 . . no C37D H37F 0.9800 . . no C39 H39C 0.9800 . . no C39 H39A 0.9800 . . no C39 H39B 0.9800 . . no C41 H41A 0.9800 . . no C41 H41C 0.9800 . . no C41 H41B 0.9800 . . no C42 H42 1.0000 . . no C43 H43C 0.9800 . . no C43 H43A 0.9800 . . no C43 H43B 0.9800 . . no C44 H44C 0.9800 . . no C44 H44B 0.9800 . . no C44 H44A 0.9800 . . no C46 H46 1.0000 . . no C47 H47B 0.9800 . . no C47 H47A 0.9800 . . no C47 H47C 0.9800 . . no C48 H48C 0.9800 . . no C48 H48A 0.9800 . . no C48 H48B 0.9800 . . no C49 H49 0.9500 . . no C50 H50 1.0000 . . no C51 H51A 0.9800 . . no C51 H51B 0.9800 . . no C51 H51C 0.9800 . . no C52 H52C 0.9800 . . no C52 H52A 0.9800 . . no C52 H52B 0.9800 . . no C53D C54D 1.547(7) . . no C54D C55D 1.518(6) . . no C55D C56D 1.529(6) . . no C56D C57D 1.477(6) . . no C57D C58D 1.534(7) . . no C53D H53D 0.9800 . . no C53D H53E 0.9800 . . no C53D H53F 0.9800 . . no C54D H54D 0.9900 . . no C54D H54E 0.9900 . . no C55D H55D 0.9900 . . no C55D H55E 0.9900 . . no C56D H56D 0.9900 . . no C56D H56E 0.9900 . . no C57D H57D 0.9900 . . no C57D H57E 0.9900 . . no C58D H58D 0.9800 . . no C58D H58E 0.9800 . . no C58D H58F 0.9800 . . no C53A C54A 1.55(2) . . no C54A C55A 1.516(18) . . no C55A C56A 1.529(19) . . no C56A C57A 1.477(17) . . no C57A C58A 1.54(2) . . no C53A H53A 0.9800 . . no C53A H53B 0.9800 . . no C53A H53C 0.9800 . . no C54A H54A 0.9900 . . no C54A H54B 0.9900 . . no C55A H55A 0.9900 . . no C55A H55B 0.9900 . . no C56A H56A 0.9900 . . no C56A H56B 0.9900 . . no C57A H57A 0.9900 . . no C57A H57B 0.9900 . . no C58A H58A 0.9800 . . no C58A H58B 0.9800 . . no C58A H58C 0.9800 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Al2A Al1A C23 122.5(13) . . . yes O3A Al1A C6 115.5(19) . . . yes O3A Al1A C23 115.5(19) . . . yes C6 Al1A C23 107.4(12) . . . yes Al2A Al1A O3A 43.2(15) . . . yes Al2A Al1A C6 130.2(13) . . . yes O1D Al1D O2D 91.6(4) . . . yes Al2D Al1D O1D 46.6(3) . . . yes Al2D Al1D O2D 45.02(18) . . . yes Al2D Al1D C6 130.5(3) . . . yes Al2D Al1D C23 118.3(3) . . . yes O1D Al1D C23 108.9(4) . . . yes O2D Al1D C6 122.7(3) . . . yes O1D Al1D C6 111.1(4) . . . yes C6 Al1D C23 110.7(3) . . . yes O2D Al1D C23 109.9(3) . . . yes Al1A Al2A C7 128.9(11) . . . yes Al1A Al2A O3A 36.4(12) . . . yes O3A Al2A C7 122.2(14) . . . yes O3A Al2A C34 118.1(14) . . . yes Al1A Al2A C34 117.2(10) . . . yes C7 Al2A C34 112.5(8) . . . yes O2D Al2D C34 106.4(2) . . . yes C7 Al2D C34 113.4(2) . . . yes O2D Al2D C7 122.2(2) . . . yes Al1D Al2D O1D 48.7(3) . . . yes Al1D Al2D O2D 45.10(18) . . . yes Al1D Al2D C7 130.4(3) . . . yes Al1D Al2D C34 116.0(3) . . . yes O1D Al2D O2D 93.8(3) . . . yes O1D Al2D C7 110.6(3) . . . yes O1D Al2D C34 108.4(3) . . . yes Al1D O1D Al2D 84.7(3) . . . yes Al1D O2D Al2D 89.9(2) . . . yes Al1A O3A Al2A 100(2) . . . yes C23 N1 C27 110.5(2) . . . yes C24 N1 C27 127.8(2) . . . yes C23 N1 C24 121.65(19) . . . yes C23 N2 C29 110.9(2) . . . yes C29 N2 C31 127.9(2) . . . yes C23 N2 C31 121.16(19) . . . yes C34 N4 C35A 120.8(5) . . . yes C34 N4 C35D 121.0(12) . . . yes C35A N4 C38 128.0(5) . . . yes C35D N4 C38 127.7(13) . . . yes C34 N4 C38 111.1(2) . . . yes C34 N5 C42 121.7(2) . . . yes C40 N5 C42 128.1(2) . . . yes C34 N5 C40 110.2(2) . . . yes C1 C2 C3 109.7(2) . . . no C1 C2 C19 111.1(3) . . . no C3 C2 C19 114.6(2) . . . no C2 C3 C4 122.8(2) . . . no C2 C3 C14 119.7(2) . . . no C4 C3 C14 117.6(2) . . . no C3 C4 C5 121.6(2) . . . no C4 C5 C6 121.3(2) . . . no C4 C5 C20D 117.6(8) . . . no C4 C5 C20A 119.3(12) . . . no C6 C5 C20D 121.1(8) . . . no C6 C5 C20A 119.3(12) . . . no Al1D C6 C5 119.2(2) . . . yes Al1D C6 C15 123.2(2) . . . yes Al1A C6 C5 114.7(7) . . . yes Al1A C6 C15 127.1(7) . . . yes C5 C6 C15 116.8(2) . . . no Al2D C7 C8 121.33(19) . . . yes Al2D C7 C45 119.97(18) . . . yes Al2A C7 C8 127.7(5) . . . yes Al2A C7 C45 112.8(5) . . . yes C8 C7 C45 116.81(19) . . . no C7 C8 C9 120.6(2) . . . no C7 C8 C50 120.7(2) . . . no C9 C8 C50 118.6(2) . . . no C8 C9 C10 122.2(2) . . . no C9 C10 C11D 120.7(2) . . . no C9 C10 C49 117.6(2) . . . no C11D C10 C49 121.7(2) . . . no C10 C11D C12D 110.3(2) . . . no C10 C11D C13D 113.2(2) . . . no C12D C11D C13D 110.8(3) . . . no C3 C14 C15 122.5(2) . . . no C6 C15 C14 120.2(2) . . . no C6 C15 C16 121.2(2) . . . no C14 C15 C16 118.6(2) . . . no C15 C16 C17 112.5(2) . . . no C15 C16 C18 111.1(2) . . . no C17 C16 C18 110.3(3) . . . no C21A C20A C22A 111.0(9) . . . no C5 C20A C21A 116(3) . . . no C5 C20A C22A 112.4(12) . . . no C5 C20D C21D 110.5(13) . . . no C21D C20D C22D 111.1(5) . . . no C5 C20D C22D 110.6(12) . . . no Al1A C23 N1 125.1(7) . . . yes Al1D C23 N2 124.5(2) . . . yes Al1D C23 N1 130.4(2) . . . yes Al1A C23 N2 129.8(7) . . . yes N1 C23 N2 105.10(19) . . . yes N1 C24 C25 112.3(2) . . . yes N1 C24 C26 111.4(2) . . . yes C25 C24 C26 113.0(2) . . . no N1 C27 C29 106.8(2) . . . yes N1 C27 C28 124.8(3) . . . yes C28 C27 C29 128.3(3) . . . no N2 C29 C27 106.7(2) . . . yes N2 C29 C30 125.2(3) . . . yes C27 C29 C30 128.1(3) . . . no N2 C31 C33 111.3(2) . . . yes C32 C31 C33 112.9(3) . . . no N2 C31 C32 113.0(2) . . . yes Al2D C34 N5 130.7(2) . . . yes N4 C34 N5 105.32(19) . . . yes Al2A C34 N4 129.3(5) . . . yes Al2A C34 N5 125.1(5) . . . yes Al2D C34 N4 122.98(19) . . . yes C36A C35A C37A 115.2(6) . . . no N4 C35A C36A 110.0(10) . . . yes N4 C35A C37A 113.6(6) . . . yes N4 C35D C36D 113(3) . . . yes N4 C35D C37D 109.0(14) . . . yes C36D C35D C37D 115.2(17) . . . no C39 C38 C40 129.0(3) . . . no N4 C38 C39 124.6(2) . . . yes N4 C38 C40 106.4(2) . . . yes N5 C40 C38 107.0(2) . . . yes C38 C40 C41 127.5(3) . . . no N5 C40 C41 125.4(2) . . . yes N5 C42 C43 112.6(2) . . . yes C43 C42 C44 113.1(2) . . . no N5 C42 C44 110.8(2) . . . yes C46 C45 C49 118.1(2) . . . no C7 C45 C49 120.9(2) . . . no C7 C45 C46 120.89(19) . . . no C47 C46 C48 111.3(2) . . . no C45 C46 C47 111.7(2) . . . no C45 C46 C48 112.2(2) . . . no C10 C49 C45 121.7(2) . . . no C51 C50 C52 111.6(2) . . . no C8 C50 C51 111.2(2) . . . no C8 C50 C52 112.4(2) . . . no C2 C1 H1A 109.00 . . . no C2 C1 H1B 109.00 . . . no C2 C1 H1C 109.00 . . . no H1A C1 H1B 109.00 . . . no H1A C1 H1C 109.00 . . . no H1B C1 H1C 109.00 . . . no C1 C2 H2 107.00 . . . no C3 C2 H2 107.00 . . . no C19 C2 H2 107.00 . . . no C3 C4 H4 119.00 . . . no C5 C4 H4 119.00 . . . no C8 C9 H9 119.00 . . . no C10 C9 H9 119.00 . . . no C10 C11D H11D 107.00 . . . no C12D C11D H11D 107.00 . . . no C13D C11D H11D 107.00 . . . no C11D C12D H12A 109.00 . . . no C11D C12D H12B 109.00 . . . no C11D C12D H12C 109.00 . . . no H12A C12D H12B 109.00 . . . no H12A C12D H12C 109.00 . . . no H12B C12D H12C 109.00 . . . no C11D C13D H13A 109.00 . . . no C11D C13D H13B 109.00 . . . no C11D C13D H13C 109.00 . . . no H13A C13D H13B 109.00 . . . no H13A C13D H13C 109.00 . . . no H13B C13D H13C 109.00 . . . no C3 C14 H14 119.00 . . . no C15 C14 H14 119.00 . . . no C15 C16 H16 108.00 . . . no C17 C16 H16 108.00 . . . no C18 C16 H16 108.00 . . . no C16 C17 H17A 109.00 . . . no C16 C17 H17B 109.00 . . . no C16 C17 H17C 109.00 . . . no H17A C17 H17B 109.00 . . . no H17A C17 H17C 109.00 . . . no H17B C17 H17C 109.00 . . . no C16 C18 H18A 109.00 . . . no C16 C18 H18B 109.00 . . . no C16 C18 H18C 109.00 . . . no H18A C18 H18B 109.00 . . . no H18A C18 H18C 109.00 . . . no H18B C18 H18C 109.00 . . . no C2 C19 H19A 109.00 . . . no C2 C19 H19B 109.00 . . . no C2 C19 H19C 109.00 . . . no H19A C19 H19B 109.00 . . . no H19A C19 H19C 109.00 . . . no H19B C19 H19C 110.00 . . . no C22A C20A H20A 105.00 . . . no C5 C20A H20A 106.00 . . . no C21A C20A H20A 106.00 . . . no C5 C20D H20D 108.00 . . . no C21D C20D H20D 108.00 . . . no C22D C20D H20D 108.00 . . . no H21A C21A H21B 109.00 . . . no C20A C21A H21A 110.00 . . . no C20A C21A H21B 109.00 . . . no C20A C21A H21C 110.00 . . . no H21A C21A H21C 109.00 . . . no H21B C21A H21C 109.00 . . . no C20D C21D H21D 109.00 . . . no C20D C21D H21F 109.00 . . . no H21D C21D H21E 110.00 . . . no C20D C21D H21E 109.00 . . . no H21E C21D H21F 109.00 . . . no H21D C21D H21F 109.00 . . . no C20A C22A H22B 109.00 . . . no C20A C22A H22A 109.00 . . . no H22A C22A H22B 109.00 . . . no H22A C22A H22C 110.00 . . . no C20A C22A H22C 109.00 . . . no H22B C22A H22C 110.00 . . . no C20D C22D H22D 110.00 . . . no C20D C22D H22E 109.00 . . . no C20D C22D H22F 109.00 . . . no H22D C22D H22E 110.00 . . . no H22D C22D H22F 110.00 . . . no H22E C22D H22F 109.00 . . . no C25 C24 H24 107.00 . . . no C26 C24 H24 107.00 . . . no N1 C24 H24 107.00 . . . no H25A C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25A 109.00 . . . no H25A C25 H25C 109.00 . . . no H25B C25 H25C 109.00 . . . no C24 C26 H26A 109.00 . . . no C24 C26 H26B 109.00 . . . no C24 C26 H26C 109.00 . . . no H26A C26 H26B 109.00 . . . no H26A C26 H26C 109.00 . . . no H26B C26 H26C 109.00 . . . no C27 C28 H28A 109.00 . . . no C27 C28 H28B 109.00 . . . no C27 C28 H28C 109.00 . . . no H28A C28 H28B 109.00 . . . no H28A C28 H28C 109.00 . . . no H28B C28 H28C 109.00 . . . no C29 C30 H30A 109.00 . . . no H30A C30 H30B 109.00 . . . no C29 C30 H30B 109.00 . . . no C29 C30 H30C 109.00 . . . no H30A C30 H30C 109.00 . . . no H30B C30 H30C 109.00 . . . no C32 C31 H31 106.00 . . . no N2 C31 H31 106.00 . . . no C33 C31 H31 106.00 . . . no H32B C32 H32C 109.00 . . . no C31 C32 H32A 109.00 . . . no C31 C32 H32B 109.00 . . . no C31 C32 H32C 109.00 . . . no H32A C32 H32B 110.00 . . . no H32A C32 H32C 109.00 . . . no C31 C33 H33B 109.00 . . . no C31 C33 H33A 109.00 . . . no C31 C33 H33C 109.00 . . . no H33A C33 H33B 109.00 . . . no H33A C33 H33C 109.00 . . . no H33B C33 H33C 109.00 . . . no N4 C35A H35A 106.00 . . . no C36A C35A H35A 106.00 . . . no C37A C35A H35A 106.00 . . . no C37D C35D H35D 106.00 . . . no N4 C35D H35D 106.00 . . . no C36D C35D H35D 106.00 . . . no C35A C36A H36A 109.00 . . . no H36A C36A H36C 109.00 . . . no H36B C36A H36C 110.00 . . . no C35A C36A H36C 109.00 . . . no H36A C36A H36B 109.00 . . . no C35A C36A H36B 110.00 . . . no C35D C36D H36F 109.00 . . . no H36D C36D H36E 109.00 . . . no C35D C36D H36D 110.00 . . . no C35D C36D H36E 109.00 . . . no H36E C36D H36F 109.00 . . . no H36D C36D H36F 109.00 . . . no C35A C37A H37B 109.00 . . . no C35A C37A H37A 109.00 . . . no H37A C37A H37C 109.00 . . . no C35A C37A H37C 109.00 . . . no H37A C37A H37B 109.00 . . . no H37B C37A H37C 110.00 . . . no C35D C37D H37D 110.00 . . . no H37E C37D H37F 110.00 . . . no C35D C37D H37F 110.00 . . . no H37D C37D H37E 109.00 . . . no C35D C37D H37E 109.00 . . . no H37D C37D H37F 109.00 . . . no C38 C39 H39B 109.00 . . . no C38 C39 H39C 109.00 . . . no C38 C39 H39A 109.00 . . . no H39A C39 H39C 109.00 . . . no H39B C39 H39C 109.00 . . . no H39A C39 H39B 110.00 . . . no H41A C41 H41B 109.00 . . . no H41A C41 H41C 109.00 . . . no C40 C41 H41A 109.00 . . . no C40 C41 H41B 109.00 . . . no C40 C41 H41C 109.00 . . . no H41B C41 H41C 109.00 . . . no N5 C42 H42 107.00 . . . no C43 C42 H42 107.00 . . . no C44 C42 H42 107.00 . . . no C42 C43 H43B 109.00 . . . no C42 C43 H43C 109.00 . . . no C42 C43 H43A 109.00 . . . no H43A C43 H43C 109.00 . . . no H43B C43 H43C 109.00 . . . no H43A C43 H43B 109.00 . . . no H44B C44 H44C 109.00 . . . no H44A C44 H44C 109.00 . . . no C42 C44 H44A 109.00 . . . no C42 C44 H44B 109.00 . . . no C42 C44 H44C 109.00 . . . no H44A C44 H44B 109.00 . . . no C45 C46 H46 107.00 . . . no C47 C46 H46 107.00 . . . no C48 C46 H46 107.00 . . . no H47A C47 H47C 109.00 . . . no C46 C47 H47A 109.00 . . . no C46 C47 H47B 109.00 . . . no C46 C47 H47C 109.00 . . . no H47A C47 H47B 109.00 . . . no H47B C47 H47C 109.00 . . . no H48B C48 H48C 109.00 . . . no C46 C48 H48A 109.00 . . . no C46 C48 H48B 109.00 . . . no C46 C48 H48C 109.00 . . . no H48A C48 H48B 109.00 . . . no H48A C48 H48C 109.00 . . . no C10 C49 H49 119.00 . . . no C45 C49 H49 119.00 . . . no C51 C50 H50 107.00 . . . no C8 C50 H50 107.00 . . . no C52 C50 H50 107.00 . . . no C50 C51 H51C 110.00 . . . no C50 C51 H51A 109.00 . . . no C50 C51 H51B 109.00 . . . no H51B C51 H51C 109.00 . . . no H51A C51 H51B 109.00 . . . no H51A C51 H51C 110.00 . . . no H52B C52 H52C 109.00 . . . no C50 C52 H52A 109.00 . . . no C50 C52 H52B 109.00 . . . no C50 C52 H52C 109.00 . . . no H52A C52 H52B 109.00 . . . no H52A C52 H52C 109.00 . . . no C53D C54D C55D 114.1(4) . . . no C54D C55D C56D 114.1(4) . . . no C55D C56D C57D 112.7(4) . . . no C56D C57D C58D 111.4(4) . . . no C54D C53D H53D 109.00 . . . no C54D C53D H53E 109.00 . . . no C54D C53D H53F 109.00 . . . no H53D C53D H53E 109.00 . . . no H53D C53D H53F 109.00 . . . no H53E C53D H53F 110.00 . . . no C53D C54D H54D 109.00 . . . no C53D C54D H54E 109.00 . . . no C55D C54D H54D 109.00 . . . no C55D C54D H54E 109.00 . . . no H54D C54D H54E 108.00 . . . no C54D C55D H55D 109.00 . . . no C54D C55D H55E 109.00 . . . no C56D C55D H55D 109.00 . . . no C56D C55D H55E 109.00 . . . no H55D C55D H55E 108.00 . . . no C55D C56D H56D 109.00 . . . no C55D C56D H56E 109.00 . . . no C57D C56D H56D 109.00 . . . no C57D C56D H56E 109.00 . . . no H56D C56D H56E 108.00 . . . no C56D C57D H57D 109.00 . . . no C56D C57D H57E 109.00 . . . no C58D C57D H57D 109.00 . . . no C58D C57D H57E 109.00 . . . no H57D C57D H57E 108.00 . . . no C57D C58D H58D 109.00 . . . no C57D C58D H58E 109.00 . . . no C57D C58D H58F 110.00 . . . no H58D C58D H58E 109.00 . . . no H58D C58D H58F 109.00 . . . no H58E C58D H58F 109.00 . . . no C53A C54A C55A 114.0(10) . . . no C54A C55A C56A 114.3(10) . . . no C55A C56A C57A 112.8(10) . . . no C56A C57A C58A 111.2(10) . . . no C54A C53A H53A 109.00 . . . no C54A C53A H53B 109.00 . . . no C54A C53A H53C 109.00 . . . no H53A C53A H53B 109.00 . . . no H53A C53A H53C 109.00 . . . no H53B C53A H53C 109.00 . . . no C53A C54A H54A 109.00 . . . no C53A C54A H54B 109.00 . . . no C55A C54A H54A 109.00 . . . no C55A C54A H54B 109.00 . . . no H54A C54A H54B 108.00 . . . no C54A C55A H55A 109.00 . . . no C54A C55A H55B 109.00 . . . no C56A C55A H55A 109.00 . . . no C56A C55A H55B 109.00 . . . no H55A C55A H55B 108.00 . . . no C55A C56A H56A 109.00 . . . no C55A C56A H56B 109.00 . . . no C57A C56A H56A 109.00 . . . no C57A C56A H56B 109.00 . . . no H56A C56A H56B 108.00 . . . no C56A C57A H57A 109.00 . . . no C56A C57A H57B 109.00 . . . no C58A C57A H57A 109.00 . . . no C58A C57A H57B 109.00 . . . no H57A C57A H57B 108.00 . . . no C57A C58A H58A 110.00 . . . no C57A C58A H58B 109.00 . . . no C57A C58A H58C 109.00 . . . no H58A C58A H58B 109.00 . . . no H58A C58A H58C 110.00 . . . no H58B C58A H58C 109.00 . . . no 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 O1D Al1D Al2D O2D -179.7(5) . . . . no O1D Al1D Al2D C7 82.3(4) . . . . no O1D Al1D Al2D C34 -92.2(4) . . . . no O2D Al1D Al2D O1D 179.7(5) . . . . no O2D Al1D Al2D C7 -98.0(3) . . . . no O2D Al1D Al2D C34 87.6(3) . . . . no C6 Al1D Al2D O1D 81.0(5) . . . . no C6 Al1D Al2D O2D -98.8(4) . . . . no C6 Al1D Al2D C7 163.2(3) . . . . no C6 Al1D Al2D C34 -11.2(5) . . . . no C23 Al1D Al2D O1D -89.8(4) . . . . no C23 Al1D Al2D O2D 90.5(3) . . . . no C23 Al1D Al2D C7 -7.6(4) . . . . no C23 Al1D Al2D C34 178.0(2) . . . . no O2D Al1D O1D Al2D -0.2(3) . . . . no C6 Al1D O1D Al2D -126.4(4) . . . . no C23 Al1D O1D Al2D 111.5(4) . . . . no O1D Al1D O2D Al2D 0.2(3) . . . . no C6 Al1D O2D Al2D 116.7(4) . . . . no C23 Al1D O2D Al2D -110.6(3) . . . . no Al2D Al1D C6 C5 -99.7(4) . . . . no Al2D Al1D C6 C15 69.3(4) . . . . no O1D Al1D C6 C5 -49.4(5) . . . . no O1D Al1D C6 C15 119.5(4) . . . . no O2D Al1D C6 C5 -155.9(3) . . . . no O2D Al1D C6 C15 13.1(5) . . . . no C23 Al1D C6 C5 71.7(3) . . . . no C23 Al1D C6 C15 -119.4(3) . . . . no Al2D Al1D C23 N1 54.6(4) . . . . no Al2D Al1D C23 N2 -124.0(3) . . . . no O1D Al1D C23 N1 4.4(5) . . . . no O1D Al1D C23 N2 -174.2(3) . . . . no O2D Al1D C23 N1 103.4(3) . . . . no O2D Al1D C23 N2 -75.3(4) . . . . no C6 Al1D C23 N1 -118.0(3) . . . . no C6 Al1D C23 N2 63.4(4) . . . . no O2D Al2D O1D Al1D 0.2(4) . . . . no C7 Al2D O1D Al1D -126.3(3) . . . . no C34 Al2D O1D Al1D 108.9(3) . . . . no O1D Al2D O2D Al1D -0.2(4) . . . . no C7 Al2D O2D Al1D 117.0(3) . . . . no C34 Al2D O2D Al1D -110.6(3) . . . . no Al1D Al2D C7 C8 65.9(3) . . . . no Al1D Al2D C7 C45 -98.0(3) . . . . no O1D Al2D C7 C8 118.5(3) . . . . no O1D Al2D C7 C45 -45.4(4) . . . . no O2D Al2D C7 C8 9.9(4) . . . . no O2D Al2D C7 C45 -154.0(2) . . . . no C34 Al2D C7 C8 -119.6(2) . . . . no C34 Al2D C7 C45 76.5(3) . . . . no Al1D Al2D C34 N4 -119.1(3) . . . . no Al1D Al2D C34 N5 47.8(3) . . . . no O1D Al2D C34 N4 -171.3(3) . . . . no O1D Al2D C34 N5 -4.5(4) . . . . no O2D Al2D C34 N4 -71.5(3) . . . . no O2D Al2D C34 N5 95.3(3) . . . . no C7 Al2D C34 N4 65.6(3) . . . . no C7 Al2D C34 N5 -127.6(2) . . . . no C24 N1 C23 Al1D -3.0(4) . . . . no C24 N1 C23 N2 175.8(2) . . . . no C27 N1 C23 Al1D -179.9(3) . . . . no C27 N1 C23 N2 -1.1(3) . . . . no C23 N1 C24 C25 119.2(2) . . . . no C23 N1 C24 C26 -113.0(2) . . . . no C27 N1 C24 C25 -64.5(3) . . . . no C27 N1 C24 C26 63.4(3) . . . . no C23 N1 C27 C28 -177.3(3) . . . . no C23 N1 C27 C29 1.2(3) . . . . no C24 N1 C27 C28 6.0(4) . . . . no C24 N1 C27 C29 -175.5(2) . . . . no C29 N2 C23 Al1D 179.6(3) . . . . no C29 N2 C23 N1 0.6(3) . . . . no C31 N2 C23 Al1D -1.6(4) . . . . no C31 N2 C23 N1 179.4(2) . . . . no C23 N2 C29 C27 0.1(3) . . . . no C23 N2 C29 C30 -179.8(2) . . . . no C31 N2 C29 C27 -178.6(2) . . . . no C31 N2 C29 C30 1.5(4) . . . . no C23 N2 C31 C32 123.9(3) . . . . no C23 N2 C31 C33 -107.9(3) . . . . no C29 N2 C31 C32 -57.5(3) . . . . no C29 N2 C31 C33 70.7(3) . . . . no C35A N4 C34 Al2D -7.4(5) . . . . no C35A N4 C34 N5 -177.1(5) . . . . no C38 N4 C34 Al2D 169.0(2) . . . . no C38 N4 C34 N5 -0.7(3) . . . . no C34 N4 C35A C36A 99.3(8) . . . . no C34 N4 C35A C37A -129.9(7) . . . . no C38 N4 C35A C36A -76.4(6) . . . . no C38 N4 C35A C37A 54.4(11) . . . . no C34 N4 C38 C39 -179.3(2) . . . . no C34 N4 C38 C40 1.1(3) . . . . no C35A N4 C38 C39 -3.3(6) . . . . no C35A N4 C38 C40 177.1(5) . . . . no C40 N5 C34 Al2D -168.5(2) . . . . no C40 N5 C34 N4 0.1(3) . . . . no C42 N5 C34 Al2D 12.6(4) . . . . no C42 N5 C34 N4 -178.8(2) . . . . no C34 N5 C40 C38 0.6(3) . . . . no C34 N5 C40 C41 -179.2(3) . . . . no C42 N5 C40 C38 179.4(2) . . . . no C42 N5 C40 C41 -0.3(4) . . . . no C34 N5 C42 C43 -125.5(2) . . . . no C34 N5 C42 C44 106.7(2) . . . . no C40 N5 C42 C43 55.7(3) . . . . no C40 N5 C42 C44 -72.0(3) . . . . no C1 C2 C3 C4 96.0(3) . . . . no C1 C2 C3 C14 -82.8(3) . . . . no C19 C2 C3 C4 -29.8(4) . . . . no C19 C2 C3 C14 151.4(3) . . . . no C2 C3 C4 C5 -178.1(2) . . . . no C14 C3 C4 C5 0.6(4) . . . . no C2 C3 C14 C15 179.0(2) . . . . no C4 C3 C14 C15 0.2(4) . . . . no C3 C4 C5 C6 -0.7(4) . . . . no C3 C4 C5 C20D 177.7(4) . . . . no C4 C5 C6 Al1D 169.5(3) . . . . no C4 C5 C6 C15 -0.2(3) . . . . no C20D C5 C6 Al1D -8.7(5) . . . . no C20D C5 C6 C15 -178.4(4) . . . . no C4 C5 C20D C21D -74.4(10) . . . . no C4 C5 C20D C22D 49.1(13) . . . . no C6 C5 C20D C21D 103.9(12) . . . . no C6 C5 C20D C22D -132.6(10) . . . . no Al1D C6 C15 C14 -168.3(3) . . . . no Al1D C6 C15 C16 10.3(4) . . . . no C5 C6 C15 C14 1.0(3) . . . . no C5 C6 C15 C16 179.6(2) . . . . no Al2D C7 C8 C9 -161.6(2) . . . . no Al2D C7 C8 C50 16.2(3) . . . . no C45 C7 C8 C9 2.8(3) . . . . no C45 C7 C8 C50 -179.5(2) . . . . no Al2D C7 C45 C46 -16.2(3) . . . . no Al2D C7 C45 C49 161.8(2) . . . . no C8 C7 C45 C46 179.3(2) . . . . no C8 C7 C45 C49 -2.8(3) . . . . no C7 C8 C9 C10 -0.2(4) . . . . no C50 C8 C9 C10 -178.0(2) . . . . no C7 C8 C50 C51 -108.2(3) . . . . no C7 C8 C50 C52 126.0(2) . . . . no C9 C8 C50 C51 69.6(3) . . . . no C9 C8 C50 C52 -56.3(3) . . . . no C8 C9 C10 C11D 174.6(2) . . . . no C8 C9 C10 C49 -2.5(4) . . . . no C9 C10 C11D C12D -101.3(3) . . . . no C9 C10 C11D C13D 134.0(3) . . . . no C49 C10 C11D C12D 75.7(3) . . . . no C49 C10 C11D C13D -49.1(4) . . . . no C9 C10 C49 C45 2.5(4) . . . . no C11D C10 C49 C45 -174.6(3) . . . . no C3 C14 C15 C6 -1.0(4) . . . . no C3 C14 C15 C16 -179.7(2) . . . . no C6 C15 C16 C17 135.4(3) . . . . no C6 C15 C16 C18 -100.4(3) . . . . no C14 C15 C16 C17 -45.9(3) . . . . no C14 C15 C16 C18 78.3(3) . . . . no N1 C27 C29 N2 -0.8(3) . . . . no N1 C27 C29 C30 179.1(3) . . . . no C28 C27 C29 N2 177.6(3) . . . . no C28 C27 C29 C30 -2.5(5) . . . . no N4 C38 C40 N5 -1.0(3) . . . . no N4 C38 C40 C41 178.8(3) . . . . no C39 C38 C40 N5 179.5(3) . . . . no C39 C38 C40 C41 -0.8(5) . . . . no C7 C45 C46 C47 106.6(2) . . . . no C7 C45 C46 C48 -127.6(2) . . . . no C49 C45 C46 C47 -71.4(3) . . . . no C49 C45 C46 C48 54.4(3) . . . . no C7 C45 C49 C10 0.1(4) . . . . no C46 C45 C49 C10 178.2(2) . . . . no C53D C54D C55D C56D -178.7(4) . . . . no C54D C55D C56D C57D 176.8(4) . . . . no C55D C56D C57D C58D -174.1(4) . . . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C16 H16 O2D 1.0000 2.5700 3.321(3) 132.00 . yes C21D H21E O1D 0.9800 2.5700 3.292(9) 131.00 . yes C24 H24 O1D 1.0000 2.2100 3.177(8) 163.00 . yes C24 H24 O3A 1.0000 2.1900 3.13(3) 157.00 . yes C42 H42 O1D 1.0000 2.2100 3.176(8) 161.00 . yes C42 H42 O3A 1.0000 2.3300 3.29(3) 159.00 . yes C47 H47A O1D 0.9800 2.5600 3.302(7) 133.00 . yes C50 H50 O2D 1.0000 2.4500 3.242(3) 136.00 . yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; _shelx_res_file ; TITL WeeCa17_0ma_a.res in C2/c WeeCa17_0ma.res created by SHELXL-2016/6 at 20:00:25 on 17-Dec-2019 CELL 0.71073 36.0347 15.3951 21.8876 90.000 104.190 90.000 ZERR 8.00 0.0022 0.0008 0.0012 0.000 0.003 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N O AL UNIT 464 800 32 14.3556 16 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -170.370 SIZE 0.136 0.173 0.311 ACTA L.S. 4 FMAP 2 PLAN 5 0 0.00 HTAB BOND $H CONF OMIT -2 0 2 ! affected by beamstop WGHT 0.068900 20.232510 FVAR 0.12671 0.19885 0.41455 0.21573 0.73457 Part 1 21.000 SIMU 0.005 Al1D Al2D O1D O2D Al1A Al2A O3A RIGU 0.01 Al1D Al2D O1D O2D Al1A Al2A O3A AL1A 5 0.621382 0.271088 0.488283 21.00000 0.02563 0.02073 = 0.03653 0.00076 0.01206 0.00586 AL2A 5 0.616141 0.235126 0.590991 21.00000 0.03208 0.01951 = 0.03536 0.00070 0.02139 -0.00020 O3A 4 0.591211 0.253472 0.518209 21.00000 0.02931 0.02141 = 0.03750 0.00064 0.01589 0.00125 Part 2 -21.000 AL1D 5 0.626232 0.275710 0.487451 -21.00000 0.03376 0.01909 = 0.03827 0.00075 0.01865 -0.00040 AL2D 5 0.623424 0.234625 0.594707 -21.00000 0.02265 0.01840 = 0.03782 -0.00106 0.01129 0.00139 O1D 4 0.586345 0.250716 0.524282 -21.00000 0.02761 0.02379 = 0.03920 0.00111 0.01777 0.00024 O2D 4 0.659964 0.258885 0.558390 -21.00000 0.03174 0.02584 = 0.04010 0.00049 0.01411 0.00183 Part 0 N1 3 0.607466 0.107303 0.405610 11.00000 0.03384 0.02934 = 0.03464 -0.00447 0.00721 0.00433 N2 3 0.658196 0.171519 0.392874 11.00000 0.03998 0.02660 = 0.02985 0.00231 0.01422 0.00811 N4 3 0.648625 0.348732 0.709424 11.00000 0.03240 0.02963 = 0.04142 -0.00723 0.01953 -0.00459 N5 3 0.599394 0.408432 0.647825 11.00000 0.03243 0.02302 = 0.04712 -0.00706 0.02051 -0.00425 C1 1 0.575079 0.706215 0.421323 11.00000 0.04208 0.02502 = 0.09240 -0.00062 0.02019 0.00318 AFIX 137 H1A 2 0.571370 0.767037 0.408015 11.00000 -1.50000 H1B 2 0.593797 0.702943 0.462146 11.00000 -1.50000 H1C 2 0.550656 0.681728 0.425195 11.00000 -1.50000 AFIX 0 C2 1 0.589770 0.654611 0.372334 11.00000 0.03981 0.02654 = 0.07510 0.01336 0.02490 0.00512 AFIX 13 H2 2 0.614316 0.682312 0.369096 11.00000 -1.20000 AFIX 0 C3 1 0.599307 0.561899 0.395793 11.00000 0.03169 0.02430 = 0.05016 0.00637 0.02100 0.00517 C4 1 0.573910 0.493362 0.378718 11.00000 0.02882 0.03119 = 0.04594 0.00524 0.01466 0.00429 AFIX 43 H4 2 0.549783 0.503612 0.350302 11.00000 -1.20000 AFIX 0 C5 1 0.582912 0.409760 0.402227 11.00000 0.03302 0.02359 = 0.03927 0.00024 0.01842 0.00214 C6 1 0.618551 0.391009 0.444071 11.00000 0.03366 0.02163 = 0.03675 0.00127 0.01935 0.00309 C7 1 0.618411 0.117318 0.631879 11.00000 0.03292 0.02062 = 0.02990 -0.00264 0.00988 0.00023 C8 1 0.647609 0.054502 0.638544 11.00000 0.03241 0.02434 = 0.03413 -0.00049 0.01116 0.00189 C9 1 0.640013 -0.032907 0.646999 11.00000 0.03474 0.02157 = 0.04836 -0.00084 0.01213 0.00696 AFIX 43 H9 2 0.660196 -0.073886 0.651227 11.00000 -1.20000 AFIX 0 C10 1 0.604007 -0.061995 0.649440 11.00000 0.03589 0.02005 = 0.05174 0.00018 0.00877 0.00030 C11D 1 0.595929 -0.158977 0.652987 11.00000 0.04251 0.01967 = 0.08694 0.00390 0.01696 0.00046 AFIX 13 H11D 2 0.621184 -0.189433 0.665066 11.00000 -1.20000 AFIX 0 C12D 1 0.574778 -0.192981 0.588277 11.00000 0.06685 0.02713 = 0.09241 -0.01721 0.02657 -0.00978 AFIX 137 H12A 2 0.549931 -0.163839 0.574820 11.00000 -1.50000 H12B 2 0.570822 -0.255737 0.590733 11.00000 -1.50000 H12C 2 0.590007 -0.181189 0.557747 11.00000 -1.50000 AFIX 0 C13D 1 0.574269 -0.181235 0.702286 11.00000 0.06480 0.02639 = 0.08765 0.01147 0.01583 -0.00714 AFIX 137 H13A 2 0.549115 -0.153074 0.691396 11.00000 -1.50000 H13B 2 0.588757 -0.160675 0.743642 11.00000 -1.50000 H13C 2 0.570948 -0.244327 0.703651 11.00000 -1.50000 AFIX 0 C14 1 0.634301 0.544355 0.436732 11.00000 0.03229 0.02304 = 0.04773 -0.00004 0.01819 -0.00173 AFIX 43 H14 2 0.652048 0.590525 0.449072 11.00000 -1.20000 AFIX 0 C15 1 0.644555 0.460975 0.460697 11.00000 0.03037 0.02643 = 0.04267 0.00169 0.01898 0.00404 C16 1 0.683634 0.448173 0.505775 11.00000 0.03102 0.03493 = 0.05678 0.00802 0.01322 -0.00002 AFIX 13 H16 2 0.689114 0.384420 0.508310 11.00000 -1.20000 AFIX 0 C17 1 0.715659 0.492510 0.482822 11.00000 0.02773 0.10057 = 0.08838 0.03853 0.01680 0.00271 AFIX 137 H17A 2 0.715938 0.470326 0.440969 11.00000 -1.50000 H17B 2 0.740314 0.480267 0.512316 11.00000 -1.50000 H17C 2 0.711267 0.555375 0.480457 11.00000 -1.50000 AFIX 0 C18 1 0.683671 0.478912 0.571014 11.00000 0.04976 0.04781 = 0.05530 0.00992 0.00209 -0.00830 AFIX 137 H18A 2 0.676854 0.540632 0.569605 11.00000 -1.50000 H18B 2 0.709219 0.470785 0.598907 11.00000 -1.50000 H18C 2 0.664962 0.445351 0.587039 11.00000 -1.50000 AFIX 0 C19 1 0.562294 0.661148 0.307772 11.00000 0.07971 0.04322 = 0.07069 0.02584 0.02369 0.02219 AFIX 137 H19A 2 0.560098 0.721948 0.294093 11.00000 -1.50000 H19B 2 0.537076 0.639498 0.309952 11.00000 -1.50000 H19C 2 0.571957 0.626223 0.277564 11.00000 -1.50000 AFIX 0 Part 3 31.000 SIMU 0.005 C20D > C22D C20A > C22A RIGU 0.01 C20D > C22D C20A > C22A SAME 0.001 C20D > C22D C20A > C22A C20A 1 0.555439 0.338854 0.380857 31.00000 0.03589 0.02842 = 0.04738 0.00393 0.01459 -0.00206 AFIX 13 H20A 2 0.564651 0.289446 0.410333 31.00000 -1.20000 AFIX 0 C21A 1 0.514551 0.356398 0.385143 31.00000 0.04133 0.03854 = 0.06330 -0.00501 0.01370 -0.00464 AFIX 137 H21A 2 0.503401 0.402555 0.355464 31.00000 -1.50000 H21B 2 0.514658 0.374579 0.428095 31.00000 -1.50000 H21C 2 0.499290 0.303347 0.374627 31.00000 -1.50000 AFIX 0 C22A 1 0.556313 0.305358 0.315331 31.00000 0.05213 0.04106 = 0.04634 -0.00449 0.01162 -0.00718 AFIX 137 H22A 2 0.538002 0.257550 0.303494 31.00000 -1.50000 H22B 2 0.582112 0.284562 0.315992 31.00000 -1.50000 H22C 2 0.549383 0.352533 0.284580 31.00000 -1.50000 AFIX 0 Part 4 -31.000 C20D 1 0.551503 0.337634 0.381970 -31.00000 0.03491 0.02648 = 0.04723 0.00248 0.01379 -0.00410 AFIX 13 H20D 2 0.563822 0.279877 0.394045 -31.00000 -1.20000 AFIX 0 C21D 1 0.519908 0.349367 0.416469 -31.00000 0.02775 0.03387 = 0.05798 0.00807 0.00974 -0.00070 AFIX 137 H21D 2 0.508484 0.407141 0.407283 -31.00000 -1.50000 H21E 2 0.530720 0.343579 0.461946 -31.00000 -1.50000 H21F 2 0.500194 0.304931 0.402372 -31.00000 -1.50000 AFIX 0 C22D 1 0.535183 0.338440 0.310435 -31.00000 0.05738 0.04250 = 0.05665 0.00019 0.00994 -0.01234 AFIX 137 H22D 2 0.556170 0.334001 0.289362 -31.00000 -1.50000 H22E 2 0.521170 0.392737 0.298003 -31.00000 -1.50000 H22F 2 0.517766 0.289097 0.298172 -31.00000 -1.50000 AFIX 0 Part 0 C23 1 0.630057 0.177595 0.424226 11.00000 0.03324 0.02203 = 0.03067 0.00354 0.00899 0.00706 C24 1 0.574548 0.087192 0.433000 11.00000 0.03615 0.02791 = 0.05142 -0.00498 0.01391 -0.00060 AFIX 13 H24 2 0.573102 0.135395 0.462953 11.00000 -1.20000 AFIX 0 C25 1 0.536643 0.087142 0.383573 11.00000 0.03905 0.03695 = 0.07736 -0.00097 0.00443 -0.00261 AFIX 137 H25A 2 0.534930 0.139253 0.357313 11.00000 -1.50000 H25B 2 0.515505 0.086837 0.404476 11.00000 -1.50000 H25C 2 0.535061 0.035304 0.357071 11.00000 -1.50000 AFIX 0 C26 1 0.581335 0.003937 0.471894 11.00000 0.05306 0.03564 = 0.04642 -0.00496 0.01503 -0.00123 AFIX 137 H26A 2 0.581485 -0.045785 0.443998 11.00000 -1.50000 H26B 2 0.560844 -0.003459 0.493756 11.00000 -1.50000 H26C 2 0.606039 0.007550 0.502925 11.00000 -1.50000 AFIX 0 C27 1 0.621125 0.058352 0.361773 11.00000 0.04951 0.03816 = 0.03469 -0.01274 0.00791 0.00467 C28 1 0.602153 -0.021691 0.329171 11.00000 0.06709 0.06704 = 0.07495 -0.04266 0.01906 -0.01049 AFIX 137 H28A 2 0.575970 -0.007621 0.305944 11.00000 -1.50000 H28B 2 0.601467 -0.066665 0.360562 11.00000 -1.50000 H28C 2 0.616642 -0.043014 0.299735 11.00000 -1.50000 AFIX 0 C29 1 0.653095 0.098456 0.354327 11.00000 0.04998 0.04011 = 0.03116 -0.00606 0.01331 0.00833 C30 1 0.678878 0.071579 0.313249 11.00000 0.07446 0.06383 = 0.05420 -0.01910 0.03464 0.00311 AFIX 137 H30A 2 0.666046 0.027311 0.283255 11.00000 -1.50000 H30B 2 0.702684 0.047665 0.339530 11.00000 -1.50000 H30C 2 0.684740 0.122209 0.290139 11.00000 -1.50000 AFIX 0 C31 1 0.688604 0.237987 0.400660 11.00000 0.04881 0.03130 = 0.05173 0.00114 0.03009 0.00067 AFIX 13 H31 2 0.685268 0.277205 0.435343 11.00000 -1.20000 AFIX 0 C32 1 0.728628 0.200035 0.421883 11.00000 0.04807 0.05935 = 0.05503 -0.00484 0.01273 -0.00190 AFIX 137 H32A 2 0.734068 0.164626 0.387897 11.00000 -1.50000 H32B 2 0.730280 0.163726 0.459231 11.00000 -1.50000 H32C 2 0.747351 0.247275 0.432207 11.00000 -1.50000 AFIX 0 C33 1 0.683471 0.293900 0.342659 11.00000 0.06988 0.06810 = 0.09503 0.04597 0.03531 0.00999 AFIX 137 H33A 2 0.687230 0.258539 0.307432 11.00000 -1.50000 H33B 2 0.702269 0.341141 0.350840 11.00000 -1.50000 H33C 2 0.657576 0.318375 0.331992 11.00000 -1.50000 AFIX 0 C34 1 0.621476 0.335738 0.655601 11.00000 0.02946 0.02285 = 0.04021 -0.00251 0.01833 -0.00424 Part 7 51.000 SIMU 0.005 C35D > C37D C35A > C37A RIGU 0.01 C35D > C37D C35A > C37A SAME 0.001 C35D > C37D C35A > C37A C35A 1 0.679414 0.283957 0.731818 51.00000 0.03507 0.04252 = 0.04402 -0.00338 0.01447 0.00175 AFIX 13 H35A 2 0.670841 0.230080 0.706816 51.00000 -1.20000 AFIX 0 C36A 1 0.715876 0.312795 0.713968 51.00000 0.03208 0.05470 = 0.05348 -0.00285 0.01654 0.00092 AFIX 137 H36A 2 0.710461 0.321723 0.668301 51.00000 -1.50000 H36B 2 0.735568 0.267925 0.726478 51.00000 -1.50000 H36C 2 0.725021 0.367263 0.735658 51.00000 -1.50000 AFIX 0 C37A 1 0.684470 0.258314 0.800355 51.00000 0.04838 0.07405 = 0.04348 0.00562 0.01089 0.00552 AFIX 137 H37A 2 0.659357 0.246838 0.808465 51.00000 -1.50000 H37B 2 0.697034 0.305698 0.827602 51.00000 -1.50000 H37C 2 0.700283 0.205855 0.809235 51.00000 -1.50000 AFIX 0 Part 8 -51.000 C35D 1 0.680060 0.284600 0.731240 -51.00000 0.03774 0.04760 = 0.04642 -0.00294 0.01280 0.00303 AFIX 13 H35D 2 0.677299 0.240356 0.696967 -51.00000 -1.20000 AFIX 0 C36D 1 0.719696 0.324737 0.739505 -51.00000 0.04264 0.05976 = 0.05479 -0.00757 0.01643 0.00334 AFIX 137 H36D 2 0.738798 0.278457 0.743276 -51.00000 -1.50000 H36E 2 0.725698 0.360531 0.777691 -51.00000 -1.50000 H36F 2 0.720050 0.361003 0.702854 -51.00000 -1.50000 AFIX 0 C37D 1 0.673582 0.236966 0.788481 -51.00000 0.04843 0.05505 = 0.05602 -0.00108 0.00000 -0.00054 AFIX 137 H37D 2 0.647356 0.214439 0.779094 -51.00000 -1.50000 H37E 2 0.677500 0.277108 0.824245 -51.00000 -1.50000 H37F 2 0.691709 0.188605 0.799051 -51.00000 -1.50000 AFIX 0 Part 0 C38 1 0.644230 0.429737 0.735557 11.00000 0.04004 0.03833 = 0.05174 -0.01976 0.02366 -0.01237 C39 1 0.669896 0.464725 0.794986 11.00000 0.05272 0.05849 = 0.06632 -0.03023 0.01597 -0.01022 AFIX 137 H39A 2 0.696424 0.464852 0.791133 11.00000 -1.50000 H39B 2 0.667894 0.428028 0.830624 11.00000 -1.50000 H39C 2 0.662148 0.524165 0.802050 11.00000 -1.50000 AFIX 0 C40 1 0.613117 0.466657 0.697261 11.00000 0.03689 0.02951 = 0.05803 -0.01735 0.02347 -0.00687 C41 1 0.595806 0.553168 0.705059 11.00000 0.05893 0.04103 = 0.09036 -0.03020 0.02600 0.00292 AFIX 137 H41A 2 0.602884 0.595256 0.676280 11.00000 -1.50000 H41B 2 0.605335 0.573140 0.748604 11.00000 -1.50000 H41C 2 0.567876 0.547701 0.695393 11.00000 -1.50000 AFIX 0 C42 1 0.565733 0.418226 0.593975 11.00000 0.03563 0.02643 = 0.05531 -0.00506 0.01525 0.00410 AFIX 13 H42 2 0.566450 0.368550 0.564851 11.00000 -1.20000 AFIX 0 C43 1 0.567252 0.501157 0.556392 11.00000 0.05196 0.03492 = 0.06252 0.00302 0.02727 0.01136 AFIX 137 H43A 2 0.592663 0.506884 0.548114 11.00000 -1.50000 H43B 2 0.562245 0.551452 0.580628 11.00000 -1.50000 H43C 2 0.547823 0.498357 0.516315 11.00000 -1.50000 AFIX 0 C44 1 0.528747 0.409088 0.615298 11.00000 0.03594 0.03250 = 0.07730 0.00265 0.01972 0.00263 AFIX 137 H44A 2 0.506846 0.412286 0.578572 11.00000 -1.50000 H44B 2 0.527034 0.456109 0.644664 11.00000 -1.50000 H44C 2 0.528558 0.352989 0.636379 11.00000 -1.50000 AFIX 0 C45 1 0.582018 0.087595 0.637132 11.00000 0.03145 0.02030 = 0.03393 -0.00097 0.00943 0.00247 C46 1 0.548544 0.150814 0.631431 11.00000 0.03026 0.02082 = 0.04832 -0.00155 0.01347 0.00146 AFIX 13 H46 2 0.559216 0.210874 0.632181 11.00000 -1.20000 AFIX 0 C47 1 0.518868 0.140259 0.568621 11.00000 0.03244 0.03607 = 0.04999 0.00137 0.01263 0.00602 AFIX 137 H47A 2 0.530825 0.152582 0.533882 11.00000 -1.50000 H47B 2 0.497680 0.180832 0.566899 11.00000 -1.50000 H47C 2 0.509083 0.080601 0.564837 11.00000 -1.50000 AFIX 0 C48 1 0.530023 0.143648 0.687227 11.00000 0.04380 0.03165 = 0.05175 -0.00439 0.01909 0.00541 AFIX 137 H48A 2 0.510844 0.189601 0.684275 11.00000 -1.50000 H48B 2 0.549725 0.149949 0.726741 11.00000 -1.50000 H48C 2 0.517656 0.086810 0.686345 11.00000 -1.50000 AFIX 0 C49 1 0.575456 -0.000142 0.645621 11.00000 0.03225 0.02387 = 0.04785 0.00000 0.01221 -0.00185 AFIX 43 H49 2 0.550809 -0.018214 0.648892 11.00000 -1.20000 AFIX 0 C50 1 0.687795 0.080225 0.634244 11.00000 0.03183 0.02834 = 0.05231 0.00391 0.01893 0.00485 AFIX 13 H50 2 0.688627 0.145126 0.633247 11.00000 -1.20000 AFIX 0 C51 1 0.696041 0.047757 0.572982 11.00000 0.06298 0.05056 = 0.07828 -0.00776 0.04446 0.00373 AFIX 137 H51A 2 0.676984 0.071610 0.537041 11.00000 -1.50000 H51B 2 0.694770 -0.015826 0.571748 11.00000 -1.50000 H51C 2 0.721662 0.066649 0.570838 11.00000 -1.50000 AFIX 0 C52 1 0.718557 0.050817 0.691718 11.00000 0.03291 0.05439 = 0.08669 0.02571 0.01499 -0.00060 AFIX 137 H52A 2 0.719375 -0.012792 0.693199 11.00000 -1.50000 H52B 2 0.712528 0.073146 0.730094 11.00000 -1.50000 H52C 2 0.743508 0.073225 0.688738 11.00000 -1.50000 AFIX 0 Part 5 41.000 SIMU 0.001 C53D > C58D C53A > C58A RIGU 0.01 C53D > C58D C53A > C58A SAME 0.001 C53D > C58D C53A > C58A C53A 1 0.707392 0.356425 1.185802 41.00000 0.07189 0.08489 = 0.08322 0.02168 0.00073 -0.00962 AFIX 137 H53A 2 0.725223 0.392570 1.169582 41.00000 -1.50000 H53B 2 0.721860 0.317156 1.218259 41.00000 -1.50000 H53C 2 0.690879 0.393690 1.204098 41.00000 -1.50000 AFIX 0 C54A 1 0.682462 0.302512 1.131270 41.00000 0.07020 0.08253 = 0.08287 0.02180 0.00081 -0.00772 AFIX 23 H54A 2 0.671042 0.253292 1.149356 41.00000 -1.20000 H54B 2 0.661232 0.339422 1.107748 41.00000 -1.20000 AFIX 0 C55A 1 0.704219 0.267097 1.085526 41.00000 0.06909 0.08148 = 0.08267 0.02195 0.00089 -0.00672 AFIX 23 H55A 2 0.726503 0.233568 1.109508 41.00000 -1.20000 H55B 2 0.714142 0.316510 1.065302 41.00000 -1.20000 AFIX 0 C56A 1 0.680372 0.208788 1.034040 41.00000 0.06840 0.08054 = 0.08253 0.02195 0.00128 -0.00560 AFIX 23 H56A 2 0.672108 0.156837 1.053869 41.00000 -1.20000 H56B 2 0.657101 0.240647 1.011838 41.00000 -1.20000 AFIX 0 C57A 1 0.701555 0.180654 0.987649 41.00000 0.06808 0.08026 = 0.08283 0.02179 0.00170 -0.00487 AFIX 23 H57A 2 0.724542 0.147540 1.009463 41.00000 -1.20000 H57B 2 0.710172 0.232390 0.968051 41.00000 -1.20000 AFIX 0 C58A 1 0.676512 0.123688 0.936137 41.00000 0.06849 0.08092 = 0.08407 0.02153 0.00194 -0.00380 AFIX 137 H58A 2 0.649874 0.143356 0.927766 41.00000 -1.50000 H58B 2 0.678142 0.063088 0.950254 41.00000 -1.50000 H58C 2 0.685530 0.128246 0.897501 41.00000 -1.50000 AFIX 0 Part 6 -41.000 C53D 1 0.688148 0.334604 1.177877 -41.00000 0.07599 0.08752 = 0.08288 0.02210 0.00087 -0.01271 AFIX 137 H53D 2 0.670006 0.377328 1.154334 -41.00000 -1.50000 H53E 2 0.707259 0.364205 1.210904 -41.00000 -1.50000 H53F 2 0.674354 0.291890 1.197154 -41.00000 -1.50000 AFIX 0 C54D 1 0.708397 0.287861 1.132475 -41.00000 0.07016 0.08312 = 0.08337 0.02159 0.00013 -0.00761 AFIX 23 H54D 2 0.727086 0.328300 1.121390 -41.00000 -1.20000 H54E 2 0.722862 0.237721 1.154715 -41.00000 -1.20000 AFIX 0 C55D 1 0.681442 0.255746 1.072233 -41.00000 0.06887 0.08103 = 0.08235 0.02228 0.00084 -0.00709 AFIX 23 H55D 2 0.667410 0.306078 1.049513 -41.00000 -1.20000 H55E 2 0.662383 0.216378 1.083349 -41.00000 -1.20000 AFIX 0 C56D 1 0.701348 0.207730 1.027960 -41.00000 0.06767 0.08002 = 0.08228 0.02229 0.00132 -0.00576 AFIX 23 H56D 2 0.719269 0.247993 1.014562 -41.00000 -1.20000 H56E 2 0.716540 0.159169 1.051155 -41.00000 -1.20000 AFIX 0 C57D 1 0.674130 0.173016 0.971487 -41.00000 0.06769 0.08001 = 0.08264 0.02130 0.00160 -0.00372 AFIX 23 H57D 2 0.660900 0.221845 0.945644 -41.00000 -1.20000 H57E 2 0.654557 0.137415 0.984630 -41.00000 -1.20000 AFIX 0 C58D 1 0.694607 0.117285 0.931685 -41.00000 0.06940 0.08099 = 0.08490 0.02150 0.00458 -0.00186 AFIX 137 H58D 2 0.676122 0.098215 0.893333 -41.00000 -1.50000 H58E 2 0.706006 0.066387 0.956085 -41.00000 -1.50000 H58F 2 0.714770 0.151662 0.920219 -41.00000 -1.50000 Part 0 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa17_0ma_a.res in C2/c REM R1 = 0.0582 for 7965 Fo > 4sig(Fo) and 0.0845 for all 10794 data REM 766 parameters refined using 516 restraints END WGHT 0.0689 20.2290 REM Instructions for potential hydrogen bonds HTAB C24 O3A HTAB C24 O1D HTAB C42 O3A HTAB C42 O1D REM Highest difference peak 0.659, deepest hole -0.596, 1-sigma level 0.060 Q1 1 0.7314 0.2311 0.9820 11.00000 0.05 0.66 Q2 1 0.6508 0.2670 0.5121 11.00000 0.05 0.34 Q3 1 0.6672 0.3635 1.1717 11.00000 0.05 0.31 Q4 1 0.7161 0.2166 0.4501 11.00000 0.05 0.24 Q5 1 0.7415 0.4465 0.5011 11.00000 0.05 0.24 ; _shelx_res_checksum 85736 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_WeeCa11 _database_code_depnum_ccdc_archive 'CCDC 1989170' loop_ _audit_author_name _audit_author_address 'Franziska Hanusch' ;TU Munich Germany ; _audit_update_record ; 2020-03-09 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H96 Al2 N4, C6 H6' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C72 H102 Al2 N4' _chemical_formula_iupac ? _chemical_formula_weight 1077.54 _chemical_compound_source 'see text' 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' Al Al 0.0645 0.0514 ' 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' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z _cell_length_a 13.5339(6) _cell_length_b 13.5131(6) _cell_length_c 18.1559(6) _cell_angle_alpha 90 _cell_angle_beta 100.481(2) _cell_angle_gamma 90 _cell_volume 3265.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _cell_measurement_reflns_used 9918 _cell_measurement_theta_min 2.5056 _cell_measurement_theta_max 25.3173 _cell_special_details ; ; _exptl_crystal_description Plate _exptl_crystal_colour 'clear orange' _exptl_crystal_size_max 0.368 _exptl_crystal_size_mid 0.178 _exptl_crystal_size_min 0.117 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.096 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1176 _exptl_absorpt_coefficient_mu 0.087 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_absorpt_correction_T_min 0.7163 _exptl_absorpt_correction_T_max 0.7452 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; Diffractometer operator F. Hanusch scanspeed 10 s per frame dx 36 mm 9999 frames measured in 99 data sets phi-scans with delta_phi = 0.5 omega-scans with delta_omega = 0.5 ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'IMS microsource' _diffrn_radiation_monochromator 'Helios optic' _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Bruker Photon CMOS ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_detector ' CMOS plate ' _diffrn_detector_area_resol_mean 16 # number of measured reflections (redundant set) _diffrn_reflns_number 95226 _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_unetI/netI 0.0185 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 5992 # number of observed reflections (> n sig(I)) _reflns_number_gt 5435 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX III Control Software (Bruker, 2016)' _computing_cell_refinement 'SAINT (Bruker, 2017)' _computing_data_reduction 'SAINT (Bruker, 2017)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)' _computing_molecular_graphics 'PLATON (Spek, 2011)' _computing_publication_material 'PLATON (Spek, 2011), enCIFer (Allen, 2014)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0431P)^2^+1.9589P] WHERE P=(FO^2^+2FC^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H-atom parameters # refxyz - refined H-atom coordinates only # refU - refined H-atom U only # noref - no refinement of H-atom parameters # constr - H-atom parameters constrained # hetero - H-atom parameters constrained for H on C, # all H-atom parameters refined for H on # heteroatoms # heteroxyz - H-atom parameters constrained for H on C, # refined H-atom coordinates only for H # on heteroatoms # heteroU - H-atom parameters constrained for H on C, # refined H-atom U's only for H on # heteroatoms # heteronoref - H-atom parameters constrained for H on C, # no refinement of H-atom parameters for # H on heteroatoms # hetero-mixed - H-atom parameters constrained for H on C # and some heteroatoms, all H-atom # parameters refined for H on remaining # heteroatoms. # heteroxyz-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # coordinates only for H on remaining # heteroatoms. # heteroU-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # U's only for H on remaining heteroatoms # heteronoref-mixed - H-atom parameters constrained for H on C # and some heteroatoms, no refinement of # H-atom parameters for H on remaining # heteroatoms # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 5992 _refine_ls_number_parameters 395 _refine_ls_number_restraints 75 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.0997 _refine_ls_wR_factor_gt 0.0962 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.002 _refine_diff_density_max 0.291 _refine_diff_density_min -0.279 _refine_diff_density_rms 0.038 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al Uani 0.59660(3) 0.33186(3) 0.27210(2) 1.000 0.0118(1) d . . . N1 N Uani 0.77720(9) 0.33409(9) 0.40546(6) 1.000 0.0164(3) d . . . N2 N Uani 0.65384(9) 0.25593(9) 0.43853(6) 1.000 0.0162(3) d . . . C1 C Uani 0.69217(10) 0.28079(10) 0.20576(7) 1.000 0.0135(4) d . . . C2 C Uani 0.73484(10) 0.33823(10) 0.15443(7) 1.000 0.0144(4) d . . . C3 C Uani 0.79065(10) 0.29446(11) 0.10545(8) 1.000 0.0160(4) d . . . C4 C Uani 0.80770(10) 0.19333(11) 0.10495(8) 1.000 0.0175(4) d . . . C5 C Uani 0.76799(11) 0.13590(11) 0.15600(8) 1.000 0.0179(4) d . . . C6 C Uani 0.71157(10) 0.17746(10) 0.20517(8) 1.000 0.0157(4) d . . . C7A C Uani 0.7248(7) 0.4531(10) 0.1528(6) 0.56(2) 0.0158(11) d DUP A 1 C7D C Uani 0.7181(9) 0.4471(14) 0.1474(8) 0.44(2) 0.0173(12) d DUP A 2 C8A C Uani 0.8266(5) 0.5050(7) 0.1648(5) 0.56(2) 0.0238(13) d DUP A 1 C8D C Uani 0.8124(7) 0.5060(8) 0.1413(7) 0.44(2) 0.0269(18) d DUP A 2 C9A C Uani 0.6607(7) 0.4875(7) 0.0791(5) 0.56(2) 0.0314(14) d DUP A 1 C9D C Uani 0.6326(7) 0.4762(8) 0.0839(5) 0.44(2) 0.0242(16) d DUP A 2 C10 C Uani 0.86659(12) 0.14701(11) 0.05003(9) 1.000 0.0226(4) d . . . C11 C Uani 0.96074(13) 0.09333(15) 0.08920(11) 1.000 0.0382(6) d . . . C12 C Uani 0.80175(13) 0.07605(12) -0.00339(9) 1.000 0.0288(5) d . . . C13 C Uani 0.67637(11) 0.10854(10) 0.26195(8) 1.000 0.0193(4) d . . . C14 C Uani 0.76298(12) 0.08582(12) 0.32645(9) 1.000 0.0270(5) d . . . C15 C Uani 0.63061(14) 0.01144(12) 0.22880(10) 1.000 0.0311(5) d . . . C16 C Uani 0.67997(10) 0.30700(10) 0.38049(8) 1.000 0.0147(4) d . . . C17 C Uani 0.81184(11) 0.29846(11) 0.47773(8) 1.000 0.0193(4) d . . . C18 C Uani 0.73413(11) 0.25014(11) 0.49867(8) 1.000 0.0193(4) d . . . C19 C Uani 0.83439(11) 0.39517(12) 0.35985(8) 1.000 0.0219(4) d . . . C20 C Uani 0.87940(12) 0.48740(13) 0.40172(10) 1.000 0.0306(5) d . . . C21 C Uani 0.91332(12) 0.33481(14) 0.32949(9) 1.000 0.0309(5) d . . . C22 C Uani 0.91573(12) 0.31202(13) 0.52193(9) 1.000 0.0286(5) d . . . C23 C Uani 0.73079(14) 0.20347(13) 0.57301(8) 1.000 0.0293(5) d . . . C24 C Uani 0.55137(11) 0.21545(11) 0.43517(8) 1.000 0.0215(4) d . . . C25 C Uani 0.49700(14) 0.26305(15) 0.49213(11) 1.000 0.0360(6) d . . . C26 C Uani 0.55129(15) 0.10318(13) 0.44097(11) 1.000 0.0370(6) d . . . C27 C Uani 0.54943(10) 0.47429(10) 0.26723(7) 1.000 0.0128(4) d . . . C28 C Uani 0.60226(10) 0.56956(10) 0.28989(8) 1.000 0.0148(4) d . . . C29 C Uani 0.61398(11) 0.64425(11) 0.23858(8) 1.000 0.0195(4) d . . . C30 C Uani 0.65614(13) 0.73462(11) 0.26219(9) 1.000 0.0256(5) d . . . C31 C Uani 0.68856(13) 0.75342(12) 0.33790(9) 1.000 0.0271(5) d . . . C32 C Uani 0.67977(12) 0.68002(12) 0.38936(9) 1.000 0.0236(5) d . . . C33 C Uani 0.63783(11) 0.58903(11) 0.36556(8) 1.000 0.0186(4) d . . . C34 C Uani 1.00000 0.69027(19) 0.25000 1.000 0.0350(8) d STP . . C35 C Uani 0.92632(15) 0.74051(15) 0.27672(12) 1.000 0.0445(7) d . . . C36 C Uani 0.92621(18) 0.84249(16) 0.27690(13) 1.000 0.0509(7) d . . . C37 C Uani 1.00000 0.8937(2) 0.25000 1.000 0.0468(10) d STP . . H3 H Uiso 0.81772 0.33531 0.07144 1.000 0.0190 c RU . . H5 H Uiso 0.77959 0.06653 0.15743 1.000 0.0220 c RU . . H7A H Uiso 0.68982 0.47319 0.19442 0.56(2) 0.0190 c RUP A 1 H7D H Uiso 0.69722 0.46900 0.19487 0.44(2) 0.0210 c RUP A 2 H8A H Uiso 0.86231 0.48674 0.12442 0.56(2) 0.0360 c RUP A 1 H8B H Uiso 0.86629 0.48465 0.21304 0.56(2) 0.0360 c RUP A 1 H8C H Uiso 0.81654 0.57678 0.16461 0.56(2) 0.0360 c RUP A 1 H8D H Uiso 0.82853 0.49702 0.09120 0.44(2) 0.0410 c RUP A 2 H8E H Uiso 0.86863 0.48248 0.17903 0.44(2) 0.0410 c RUP A 2 H8F H Uiso 0.80066 0.57633 0.14961 0.44(2) 0.0410 c RUP A 2 H9A H Uiso 0.68904 0.46172 0.03702 0.56(2) 0.0470 c RUP A 1 H9B H Uiso 0.65990 0.56000 0.07737 0.56(2) 0.0470 c RUP A 1 H9C H Uiso 0.59188 0.46288 0.07577 0.56(2) 0.0470 c RUP A 1 H9D H Uiso 0.64555 0.44892 0.03655 0.44(2) 0.0360 c RUP A 2 H9E H Uiso 0.62843 0.54847 0.08029 0.44(2) 0.0360 c RUP A 2 H9F H Uiso 0.56906 0.44979 0.09419 0.44(2) 0.0360 c RUP A 2 H10 H Uiso 0.88838 0.20159 0.01939 1.000 0.0270 c RU . . H11A H Uiso 1.00083 0.07286 0.05200 1.000 0.0570 c RU . . H11B H Uiso 0.94132 0.03482 0.11510 1.000 0.0570 c RU . . H11C H Uiso 1.00056 0.13783 0.12565 1.000 0.0570 c RU . . H12A H Uiso 0.74019 0.10990 -0.02732 1.000 0.0430 c RU . . H12B H Uiso 0.78426 0.01865 0.02463 1.000 0.0430 c RU . . H12C H Uiso 0.83909 0.05396 -0.04185 1.000 0.0430 c RU . . H13 H Uiso 0.62349 0.14433 0.28344 1.000 0.0230 c RU . . H14A H Uiso 0.81680 0.05189 0.30692 1.000 0.0400 c RU . . H14B H Uiso 0.73878 0.04325 0.36310 1.000 0.0400 c RU . . H14C H Uiso 0.78886 0.14777 0.35065 1.000 0.0400 c RU . . H15A H Uiso 0.57485 0.02565 0.18760 1.000 0.0470 c RU . . H15B H Uiso 0.60565 -0.02645 0.26765 1.000 0.0470 c RU . . H15C H Uiso 0.68195 -0.02719 0.20986 1.000 0.0470 c RU . . H19 H Uiso 0.78511 0.41876 0.31548 1.000 0.0260 c RU . . H20A H Uiso 0.89751 0.53528 0.36586 1.000 0.0460 c RU . . H20B H Uiso 0.93961 0.46901 0.43778 1.000 0.0460 c RU . . H20C H Uiso 0.82997 0.51709 0.42836 1.000 0.0460 c RU . . H21A H Uiso 0.88092 0.27862 0.30059 1.000 0.0460 c RU . . H21B H Uiso 0.96357 0.31035 0.37131 1.000 0.0460 c RU . . H21C H Uiso 0.94621 0.37666 0.29704 1.000 0.0460 c RU . . H22A H Uiso 0.96498 0.30149 0.48926 1.000 0.0430 c RU . . H22B H Uiso 0.92739 0.26411 0.56313 1.000 0.0430 c RU . . H22C H Uiso 0.92278 0.37931 0.54234 1.000 0.0430 c RU . . H23A H Uiso 0.71037 0.13407 0.56561 1.000 0.0440 c RU . . H23B H Uiso 0.68229 0.23885 0.59735 1.000 0.0440 c RU . . H23C H Uiso 0.79754 0.20695 0.60471 1.000 0.0440 c RU . . H24 H Uiso 0.51229 0.23254 0.38458 1.000 0.0260 c RU . . H25A H Uiso 0.50852 0.33467 0.49293 1.000 0.0540 c RU . . H25B H Uiso 0.52255 0.23547 0.54187 1.000 0.0540 c RU . . H25C H Uiso 0.42481 0.24976 0.47838 1.000 0.0540 c RU . . H26A H Uiso 0.48190 0.07931 0.43486 1.000 0.0550 c RU . . H26B H Uiso 0.58839 0.08305 0.49015 1.000 0.0550 c RU . . H26C H Uiso 0.58353 0.07485 0.40163 1.000 0.0550 c RU . . H29 H Uiso 0.59252 0.63253 0.18654 1.000 0.0230 c RU . . H30 H Uiso 0.66296 0.78419 0.22635 1.000 0.0310 c RU . . H31 H Uiso 0.71644 0.81594 0.35414 1.000 0.0330 c RU . . H32 H Uiso 0.70252 0.69184 0.44126 1.000 0.0280 c RU . . H33 H Uiso 0.63328 0.53902 0.40157 1.000 0.0220 c RU . . H34 H Uiso 1.00000 0.61997 0.25000 1.000 0.0420 c RUP . . H35 H Uiso 0.87522 0.70518 0.29516 1.000 0.0530 c RU . . H36 H Uiso 0.87511 0.87745 0.29563 1.000 0.0610 c RU . . H37 H Uiso 1.00000 0.96405 0.25000 1.000 0.0560 c RUP . . 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 Al1 0.0126(2) 0.0109(2) 0.0118(2) 0.0009(2) 0.0021(2) 0.0003(2) N1 0.0153(6) 0.0190(6) 0.0140(6) -0.0006(5) 0.0001(5) 0.0025(5) N2 0.0190(6) 0.0169(6) 0.0125(6) 0.0008(5) 0.0022(5) 0.0018(5) C1 0.0118(6) 0.0154(7) 0.0121(6) -0.0001(5) -0.0009(5) 0.0006(5) C2 0.0136(6) 0.0147(7) 0.0137(7) -0.0014(5) -0.0007(5) -0.0010(5) C3 0.0158(7) 0.0180(7) 0.0143(7) -0.0006(5) 0.0030(5) -0.0029(6) C4 0.0156(7) 0.0185(7) 0.0181(7) -0.0047(6) 0.0021(6) 0.0000(6) C5 0.0188(7) 0.0130(7) 0.0217(7) -0.0022(6) 0.0029(6) 0.0016(6) C6 0.0135(7) 0.0155(7) 0.0170(7) 0.0002(5) -0.0004(5) 0.0004(5) C7A 0.0234(19) 0.0106(19) 0.0138(19) -0.0004(18) 0.0045(15) 0.0009(15) C7D 0.022(2) 0.016(2) 0.016(2) -0.003(2) 0.0089(19) -0.0044(18) C8A 0.025(2) 0.0187(17) 0.028(3) 0.000(2) 0.006(2) -0.0066(15) C8D 0.036(3) 0.017(2) 0.030(4) -0.003(3) 0.012(3) -0.003(2) C9A 0.040(3) 0.020(2) 0.031(2) 0.0018(16) -0.002(2) 0.000(2) C9D 0.035(3) 0.018(3) 0.019(2) 0.0020(18) 0.003(2) 0.008(3) C10 0.0253(8) 0.0186(7) 0.0265(8) -0.0048(6) 0.0119(7) -0.0002(6) C11 0.0247(9) 0.0461(11) 0.0438(11) -0.0201(9) 0.0063(8) 0.0080(8) C12 0.0376(9) 0.0282(9) 0.0206(8) -0.0066(7) 0.0053(7) 0.0031(7) C13 0.0226(7) 0.0138(7) 0.0230(8) 0.0032(6) 0.0078(6) 0.0035(6) C14 0.0297(9) 0.0260(8) 0.0259(8) 0.0097(7) 0.0069(7) 0.0084(7) C15 0.0400(10) 0.0191(8) 0.0367(10) 0.0015(7) 0.0137(8) -0.0055(7) C16 0.0167(7) 0.0128(6) 0.0147(7) -0.0002(5) 0.0035(5) 0.0026(5) C17 0.0216(8) 0.0216(7) 0.0132(7) -0.0024(6) -0.0011(6) 0.0071(6) C18 0.0246(8) 0.0191(7) 0.0131(7) -0.0009(6) 0.0009(6) 0.0067(6) C19 0.0165(7) 0.0279(8) 0.0204(7) 0.0024(6) 0.0011(6) -0.0033(6) C20 0.0231(8) 0.0295(9) 0.0363(9) 0.0017(7) -0.0023(7) -0.0078(7) C21 0.0185(8) 0.0476(11) 0.0272(9) -0.0020(8) 0.0056(7) -0.0021(7) C22 0.0226(8) 0.0389(10) 0.0214(8) -0.0037(7) -0.0037(6) 0.0057(7) C23 0.0405(10) 0.0304(9) 0.0156(8) 0.0035(7) 0.0017(7) 0.0056(7) C24 0.0210(8) 0.0250(8) 0.0185(7) 0.0049(6) 0.0038(6) -0.0025(6) C25 0.0280(9) 0.0454(11) 0.0372(10) -0.0003(8) 0.0130(8) 0.0040(8) C26 0.0394(10) 0.0283(9) 0.0455(11) 0.0040(8) 0.0134(8) -0.0096(8) C27 0.0176(7) 0.0126(6) 0.0090(6) 0.0005(5) 0.0045(5) -0.0004(5) C28 0.0134(6) 0.0137(7) 0.0181(7) -0.0020(5) 0.0050(5) 0.0008(5) C29 0.0263(8) 0.0172(7) 0.0165(7) -0.0026(6) 0.0080(6) -0.0027(6) C30 0.0373(9) 0.0161(7) 0.0266(8) -0.0021(6) 0.0146(7) -0.0078(7) C31 0.0348(9) 0.0186(8) 0.0305(9) -0.0109(7) 0.0125(7) -0.0109(7) C32 0.0241(8) 0.0263(8) 0.0201(8) -0.0091(6) 0.0030(6) -0.0035(6) C33 0.0197(7) 0.0185(7) 0.0175(7) -0.0007(6) 0.0031(6) -0.0010(6) C34 0.0290(13) 0.0261(12) 0.0467(15) 0.0000 -0.0015(11) 0.0000 C35 0.0382(11) 0.0372(11) 0.0609(13) 0.0156(10) 0.0161(10) 0.0075(9) C36 0.0614(14) 0.0383(11) 0.0583(13) 0.0104(10) 0.0249(11) 0.0185(10) C37 0.074(2) 0.0273(14) 0.0387(15) 0.0000 0.0095(15) 0.0000 #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 C1 2.0413(14) . . yes Al1 C16 2.1097(15) . . yes Al1 C27 2.0246(14) . . yes Al1 Al1 2.5918(6) . 2_655 yes N1 C16 1.3617(18) . . yes N1 C17 1.3962(18) . . yes N1 C19 1.4830(19) . . yes N2 C16 1.3592(18) . . yes N2 C18 1.3955(19) . . yes N2 C24 1.4817(19) . . yes C1 C2 1.4143(19) . . no C1 C6 1.4212(19) . . no C2 C3 1.3984(19) . . no C2 C7A 1.558(14) . . no C2 C7D 1.491(19) . . no C3 C4 1.386(2) . . no C4 C5 1.390(2) . . no C4 C10 1.520(2) . . no C5 C6 1.394(2) . . no C6 C13 1.528(2) . . no C7A C8A 1.526(13) . . no C7A C9A 1.529(14) . . no C7D C8D 1.525(18) . . no C7D C9D 1.529(17) . . no C10 C11 1.525(2) . . no C10 C12 1.523(2) . . no C13 C15 1.527(2) . . no C13 C14 1.530(2) . . no C17 C22 1.498(2) . . no C17 C18 1.350(2) . . no C18 C23 1.498(2) . . no C19 C21 1.525(2) . . no C19 C20 1.528(2) . . no C24 C25 1.517(2) . . no C24 C26 1.521(2) . . no C27 C28 1.4936(19) . . no C27 C27 1.3701(19) . 2_655 no C28 C33 1.396(2) . . no C28 C29 1.402(2) . . no C29 C30 1.383(2) . . no C30 C31 1.388(2) . . no C31 C32 1.383(2) . . no C32 C33 1.390(2) . . no C3 H3 0.9500 . . no C5 H5 0.9500 . . no C7A H7A 1.0000 . . no C7D H7D 1.0000 . . no C8A H8B 0.9800 . . no C8A H8C 0.9800 . . no C8A H8A 0.9800 . . no C8D H8F 0.9800 . . no C8D H8D 0.9800 . . no C8D H8E 0.9800 . . no C9A H9B 0.9800 . . no C9A H9C 0.9800 . . no C9A H9A 0.9800 . . no C9D H9F 0.9800 . . no C9D H9D 0.9800 . . no C9D H9E 0.9800 . . no C10 H10 1.0000 . . no C11 H11A 0.9800 . . no C11 H11B 0.9800 . . no C11 H11C 0.9800 . . no C12 H12A 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no C13 H13 1.0000 . . no C14 H14B 0.9800 . . no C14 H14C 0.9800 . . no C14 H14A 0.9800 . . no C15 H15C 0.9800 . . no C15 H15A 0.9800 . . no C15 H15B 0.9800 . . no C19 H19 1.0000 . . no C20 H20B 0.9800 . . no C20 H20A 0.9800 . . no C20 H20C 0.9800 . . no C21 H21A 0.9800 . . no C21 H21B 0.9800 . . no C21 H21C 0.9800 . . no C22 H22A 0.9800 . . no C22 H22B 0.9800 . . no C22 H22C 0.9800 . . no C23 H23C 0.9800 . . no C23 H23A 0.9800 . . no C23 H23B 0.9800 . . no C24 H24 1.0000 . . no C25 H25C 0.9800 . . no C25 H25A 0.9800 . . no C25 H25B 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C26 H26C 0.9800 . . no C29 H29 0.9500 . . no C30 H30 0.9500 . . no C31 H31 0.9500 . . no C32 H32 0.9500 . . no C33 H33 0.9500 . . no C34 C35 1.366(2) . . no C34 C35 1.366(2) . 2_755 no C35 C36 1.378(3) . . no C36 C37 1.376(3) . . no C34 H34 0.9500 . . no C35 H35 0.9500 . . no C36 H36 0.9500 . . no C37 H37 0.9500 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Al1 C16 101.99(6) . . . yes C1 Al1 C27 121.62(6) . . . yes Al1 Al1 C1 121.95(4) 2_655 . . yes C16 Al1 C27 107.64(5) . . . yes Al1 Al1 C16 128.83(4) 2_655 . . yes Al1 Al1 C27 72.19(4) 2_655 . . yes C16 N1 C17 111.05(12) . . . yes C16 N1 C19 122.32(11) . . . yes C17 N1 C19 126.62(12) . . . yes C16 N2 C18 111.08(12) . . . yes C16 N2 C24 121.95(11) . . . yes C18 N2 C24 126.96(12) . . . yes Al1 C1 C2 125.58(10) . . . yes Al1 C1 C6 118.32(10) . . . yes C2 C1 C6 115.86(12) . . . no C1 C2 C3 121.29(13) . . . no C1 C2 C7A 121.0(4) . . . no C1 C2 C7D 121.6(5) . . . no C3 C2 C7A 117.7(4) . . . no C3 C2 C7D 117.0(5) . . . no C2 C3 C4 122.07(13) . . . no C3 C4 C5 117.46(13) . . . no C3 C4 C10 121.20(13) . . . no C5 C4 C10 121.34(13) . . . no C4 C5 C6 121.70(13) . . . no C1 C6 C5 121.61(13) . . . no C1 C6 C13 120.86(12) . . . no C5 C6 C13 117.43(12) . . . no C2 C7A C8A 112.5(7) . . . no C2 C7A C9A 110.7(8) . . . no C8A C7A C9A 109.8(9) . . . no C8D C7D C9D 109.9(12) . . . no C2 C7D C8D 113.9(10) . . . no C2 C7D C9D 113.6(11) . . . no C4 C10 C11 112.54(14) . . . no C11 C10 C12 109.46(13) . . . no C4 C10 C12 111.52(13) . . . no C14 C13 C15 109.19(12) . . . no C6 C13 C14 110.44(12) . . . no C6 C13 C15 114.31(12) . . . no Al1 C16 N1 126.03(10) . . . yes Al1 C16 N2 129.32(10) . . . yes N1 C16 N2 104.50(12) . . . yes N1 C17 C18 106.61(13) . . . yes N1 C17 C22 125.68(13) . . . yes C18 C17 C22 127.71(14) . . . no N2 C18 C23 125.58(14) . . . yes N2 C18 C17 106.75(12) . . . yes C17 C18 C23 127.60(14) . . . no N1 C19 C20 112.18(12) . . . yes N1 C19 C21 112.04(13) . . . yes C20 C19 C21 111.97(13) . . . no C25 C24 C26 111.67(14) . . . no N2 C24 C26 112.20(13) . . . yes N2 C24 C25 112.45(13) . . . yes Al1 C27 C28 132.53(10) . . . yes Al1 C27 C27 107.09(10) . . 2_655 yes C27 C27 C28 120.30(12) 2_655 . . no C27 C28 C29 122.95(13) . . . no C27 C28 C33 119.72(12) . . . no C29 C28 C33 117.25(13) . . . no C28 C29 C30 121.34(13) . . . no C29 C30 C31 120.46(14) . . . no C30 C31 C32 119.17(15) . . . no C31 C32 C33 120.34(15) . . . no C28 C33 C32 121.41(14) . . . no C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C4 C5 H5 119.00 . . . no C6 C5 H5 119.00 . . . no C2 C7A H7A 108.00 . . . no C8A C7A H7A 108.00 . . . no C9A C7A H7A 108.00 . . . no C2 C7D H7D 106.00 . . . no C8D C7D H7D 106.00 . . . no C9D C7D H7D 106.00 . . . no H8A C8A H8B 109.00 . . . no H8A C8A H8C 109.00 . . . no H8B C8A H8C 110.00 . . . no C7A C8A H8A 109.00 . . . no C7A C8A H8B 109.00 . . . no C7A C8A H8C 109.00 . . . no H8D C8D H8E 109.00 . . . no H8D C8D H8F 109.00 . . . no H8E C8D H8F 110.00 . . . no C7D C8D H8D 109.00 . . . no C7D C8D H8E 109.00 . . . no C7D C8D H8F 109.00 . . . no C7A C9A H9A 110.00 . . . no H9A C9A H9B 110.00 . . . no H9A C9A H9C 109.00 . . . no H9B C9A H9C 109.00 . . . no C7A C9A H9B 109.00 . . . no C7A C9A H9C 109.00 . . . no H9D C9D H9E 109.00 . . . no C7D C9D H9D 109.00 . . . no H9D C9D H9F 109.00 . . . no H9E C9D H9F 110.00 . . . no C7D C9D H9E 109.00 . . . no C7D C9D H9F 109.00 . . . no C12 C10 H10 108.00 . . . no C4 C10 H10 108.00 . . . no C11 C10 H10 108.00 . . . no C10 C11 H11A 109.00 . . . no C10 C11 H11B 109.00 . . . no C10 C11 H11C 109.00 . . . no H11A C11 H11B 109.00 . . . no H11A C11 H11C 109.00 . . . no H11B C11 H11C 109.00 . . . no C10 C12 H12A 109.00 . . . no C10 C12 H12B 109.00 . . . no C10 C12 H12C 109.00 . . . no H12A C12 H12B 109.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 109.00 . . . no C6 C13 H13 108.00 . . . no C14 C13 H13 108.00 . . . no C15 C13 H13 108.00 . . . no C13 C14 H14A 109.00 . . . no C13 C14 H14C 109.00 . . . no H14A C14 H14B 109.00 . . . no C13 C14 H14B 109.00 . . . no H14B C14 H14C 109.00 . . . no H14A C14 H14C 109.00 . . . no C13 C15 H15B 109.00 . . . no C13 C15 H15A 109.00 . . . no H15A C15 H15B 109.00 . . . no H15A C15 H15C 109.00 . . . no C13 C15 H15C 109.00 . . . no H15B C15 H15C 109.00 . . . no C21 C19 H19 107.00 . . . no C20 C19 H19 107.00 . . . no N1 C19 H19 107.00 . . . no C19 C20 H20C 109.00 . . . no C19 C20 H20B 109.00 . . . no C19 C20 H20A 109.00 . . . no H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 109.00 . . . no C19 C21 H21A 109.00 . . . no C19 C21 H21B 109.00 . . . no C19 C21 H21C 109.00 . . . no H21A C21 H21B 109.00 . . . no H21A C21 H21C 109.00 . . . no H21B C21 H21C 109.00 . . . no C17 C22 H22A 109.00 . . . no C17 C22 H22B 109.00 . . . no C17 C22 H22C 109.00 . . . no H22A C22 H22B 109.00 . . . no H22A C22 H22C 109.00 . . . no H22B C22 H22C 109.00 . . . no C18 C23 H23C 109.00 . . . no C18 C23 H23A 109.00 . . . no C18 C23 H23B 109.00 . . . no H23B C23 H23C 109.00 . . . no H23A C23 H23B 109.00 . . . no H23A C23 H23C 109.00 . . . no N2 C24 H24 107.00 . . . no C25 C24 H24 107.00 . . . no C26 C24 H24 107.00 . . . no H25B C25 H25C 109.00 . . . no C24 C25 H25A 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no H25A C25 H25B 109.00 . . . no H25A C25 H25C 109.00 . . . no C24 C26 H26A 109.00 . . . no C24 C26 H26B 109.00 . . . no C24 C26 H26C 109.00 . . . no H26A C26 H26B 109.00 . . . no H26A C26 H26C 109.00 . . . no H26B C26 H26C 109.00 . . . no C28 C29 H29 119.00 . . . no C30 C29 H29 119.00 . . . no C29 C30 H30 120.00 . . . no C31 C30 H30 120.00 . . . no C30 C31 H31 120.00 . . . no C32 C31 H31 120.00 . . . no C31 C32 H32 120.00 . . . no C33 C32 H32 120.00 . . . no C28 C33 H33 119.00 . . . no C32 C33 H33 119.00 . . . no C35 C34 C35 120.4(2) . . 2_755 no C34 C35 C36 119.9(2) . . . no C35 C36 C37 120.1(2) . . . no C36 C37 C36 119.6(2) . . 2_755 no C35 C34 H34 120.00 . . . no C35 C34 H34 120.00 2_755 . . no C34 C35 H35 120.00 . . . no C36 C35 H35 120.00 . . . no C35 C36 H36 120.00 . . . no C37 C36 H36 120.00 . . . no C36 C37 H37 120.00 . . . no C36 C37 H37 120.00 2_755 . . no 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 C16 Al1 C1 C2 -117.55(12) . . . . no C16 Al1 C1 C6 68.46(11) . . . . no C27 Al1 C1 C2 2.09(14) . . . . no C27 Al1 C1 C6 -171.90(10) . . . . no Al1 Al1 C1 C2 89.83(12) 2_655 . . . no Al1 Al1 C1 C6 -84.16(11) 2_655 . . . no C1 Al1 C16 N1 49.61(13) . . . . no C1 Al1 C16 N2 -125.21(13) . . . . no C27 Al1 C16 N1 -79.43(13) . . . . no C27 Al1 C16 N2 105.75(13) . . . . no Al1 Al1 C16 N1 -160.46(10) 2_655 . . . no Al1 Al1 C16 N2 24.73(15) 2_655 . . . no C1 Al1 C27 C28 -69.14(14) . . . . no C1 Al1 C27 C27 107.70(10) . . . 2_655 no C16 Al1 C27 C28 47.71(14) . . . . no C16 Al1 C27 C27 -135.45(9) . . . 2_655 no Al1 Al1 C27 C28 173.80(13) 2_655 . . . no Al1 Al1 C27 C27 -9.36(8) 2_655 . . 2_655 no C1 Al1 Al1 C1 133.04(7) . . 2_655 2_655 no C1 Al1 Al1 C16 -11.69(7) . . 2_655 2_655 no C1 Al1 Al1 C27 -110.31(6) . . 2_655 2_655 no C16 Al1 Al1 C1 -11.69(7) . . 2_655 2_655 no C16 Al1 Al1 C16 -156.41(7) . . 2_655 2_655 no C16 Al1 Al1 C27 104.97(6) . . 2_655 2_655 no C27 Al1 Al1 C1 -110.31(6) . . 2_655 2_655 no C27 Al1 Al1 C16 104.97(6) . . 2_655 2_655 no C27 Al1 Al1 C27 6.34(5) . . 2_655 2_655 no C17 N1 C16 Al1 -174.64(10) . . . . no C17 N1 C16 N2 1.22(15) . . . . no C19 N1 C16 Al1 6.43(19) . . . . no C19 N1 C16 N2 -177.71(12) . . . . no C16 N1 C17 C18 -1.28(17) . . . . no C16 N1 C17 C22 178.47(14) . . . . no C19 N1 C17 C18 177.59(13) . . . . no C19 N1 C17 C22 -2.7(2) . . . . no C16 N1 C19 C20 125.72(14) . . . . no C16 N1 C19 C21 -107.33(15) . . . . no C17 N1 C19 C20 -53.04(19) . . . . no C17 N1 C19 C21 73.91(18) . . . . no C18 N2 C16 Al1 174.95(10) . . . . no C18 N2 C16 N1 -0.72(15) . . . . no C24 N2 C16 Al1 -6.2(2) . . . . no C24 N2 C16 N1 178.12(12) . . . . no C16 N2 C18 C17 -0.04(17) . . . . no C16 N2 C18 C23 177.02(14) . . . . no C24 N2 C18 C17 -178.81(13) . . . . no C24 N2 C18 C23 -1.8(2) . . . . no C16 N2 C24 C25 -115.54(15) . . . . no C16 N2 C24 C26 117.59(15) . . . . no C18 N2 C24 C25 63.11(19) . . . . no C18 N2 C24 C26 -63.76(19) . . . . no Al1 C1 C2 C3 -172.82(10) . . . . no Al1 C1 C2 C7A 9.7(5) . . . . no C6 C1 C2 C3 1.31(19) . . . . no C6 C1 C2 C7A -176.2(4) . . . . no Al1 C1 C6 C5 173.64(11) . . . . no Al1 C1 C6 C13 -10.07(17) . . . . no C2 C1 C6 C5 -0.9(2) . . . . no C2 C1 C6 C13 175.36(12) . . . . no C1 C2 C3 C4 -0.5(2) . . . . no C7A C2 C3 C4 177.1(4) . . . . no C1 C2 C7A C8A 122.7(6) . . . . no C1 C2 C7A C9A -114.1(6) . . . . no C3 C2 C7A C8A -54.9(8) . . . . no C3 C2 C7A C9A 68.3(7) . . . . no C2 C3 C4 C5 -0.7(2) . . . . no C2 C3 C4 C10 178.60(13) . . . . no C3 C4 C5 C6 1.1(2) . . . . no C10 C4 C5 C6 -178.22(14) . . . . no C3 C4 C10 C11 119.85(16) . . . . no C3 C4 C10 C12 -116.69(15) . . . . no C5 C4 C10 C11 -60.85(19) . . . . no C5 C4 C10 C12 62.61(18) . . . . no C4 C5 C6 C1 -0.3(2) . . . . no C4 C5 C6 C13 -176.68(13) . . . . no C1 C6 C13 C14 -99.24(15) . . . . no C1 C6 C13 C15 137.18(14) . . . . no C5 C6 C13 C14 77.20(16) . . . . no C5 C6 C13 C15 -46.38(19) . . . . no N1 C17 C18 N2 0.77(16) . . . . no N1 C17 C18 C23 -176.20(15) . . . . no C22 C17 C18 N2 -178.97(14) . . . . no C22 C17 C18 C23 4.1(3) . . . . no Al1 C27 C28 C29 116.18(14) . . . . no Al1 C27 C28 C33 -67.15(18) . . . . no C27 C27 C28 C29 -60.32(19) 2_655 . . . no C27 C27 C28 C33 116.34(15) 2_655 . . . no Al1 C27 C27 Al1 11.97(10) . . 2_655 2_655 no Al1 C27 C27 C28 -170.73(10) . . 2_655 2_655 no C28 C27 C27 Al1 -170.73(10) . . 2_655 2_655 no C28 C27 C27 C28 6.58(19) . . 2_655 2_655 no C27 C28 C29 C30 174.74(14) . . . . no C33 C28 C29 C30 -2.0(2) . . . . no C27 C28 C33 C32 -174.53(14) . . . . no C29 C28 C33 C32 2.3(2) . . . . no C28 C29 C30 C31 0.3(2) . . . . no C29 C30 C31 C32 1.1(3) . . . . no C30 C31 C32 C33 -0.8(3) . . . . no C31 C32 C33 C28 -1.0(2) . . . . no C35 C34 C35 C36 -0.1(3) 2_755 . . . no C34 C35 C36 C37 0.2(3) . . . . no C35 C36 C37 C36 -0.1(3) . . . 2_755 no # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; _shelx_res_file ; TITL WeeCa11_0m_a.res in P2/c WeeCa11_0m.res created by SHELXL-2016/6 at 17:54:44 on 25-Oct-2019 CELL 0.71073 13.5339 13.5131 18.1559 90.000 100.481 90.000 ZERR 2.00 0.0006 0.0006 0.0006 0.000 0.002 0.000 LATT 1 SYMM -x, y, -z+1/2 SFAC C H N AL UNIT 144 204 8 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 SIZE 0.117 0.178 0.368 L.S. 2 ACTA HTAB CONF FMAP 2 PLAN 10 0 0.00 BOND $H OMIT 0 1 1 ! affected by beamstop WGHT 0.043100 1.958900 FVAR 0.38450 0.55762 AL1 4 0.596602 0.331857 0.272096 11.00000 0.01256 0.01095 = 0.01177 0.00094 0.00207 0.00030 N1 3 0.777203 0.334091 0.405456 11.00000 0.01528 0.01898 = 0.01400 -0.00059 0.00010 0.00253 N2 3 0.653841 0.255931 0.438534 11.00000 0.01900 0.01686 = 0.01253 0.00078 0.00216 0.00185 C1 1 0.692171 0.280790 0.205764 11.00000 0.01182 0.01544 = 0.01206 -0.00009 -0.00087 0.00062 C2 1 0.734840 0.338229 0.154427 11.00000 0.01360 0.01470 = 0.01367 -0.00137 -0.00066 -0.00104 C3 1 0.790645 0.294457 0.105447 11.00000 0.01578 0.01800 = 0.01435 -0.00058 0.00298 -0.00293 AFIX 43 H3 2 0.817720 0.335311 0.071443 11.00000 -1.20000 AFIX 0 C4 1 0.807702 0.193326 0.104949 11.00000 0.01562 0.01848 = 0.01805 -0.00471 0.00211 0.00004 C5 1 0.767987 0.135901 0.156000 11.00000 0.01878 0.01305 = 0.02168 -0.00216 0.00290 0.00156 AFIX 43 H5 2 0.779586 0.066533 0.157427 11.00000 -1.20000 AFIX 0 C6 1 0.711574 0.177460 0.205166 11.00000 0.01350 0.01551 = 0.01696 0.00016 -0.00039 0.00040 Part 1 21.000 SIMU 0.004 C7D > C9D C7A > C9A DELU 0.01 C7D > C9D C7A > C9A SAME 0.001 C7D > C9D C7A > C9A C7A 1 0.724826 0.453124 0.152773 21.00000 0.02338 0.01058 = 0.01378 -0.00038 0.00451 0.00093 AFIX 13 H7A 2 0.689822 0.473190 0.194419 21.00000 -1.20000 AFIX 0 C8A 1 0.826584 0.504955 0.164783 21.00000 0.02549 0.01867 = 0.02790 0.00034 0.00572 -0.00663 AFIX 137 H8A 2 0.862310 0.486744 0.124416 21.00000 -1.50000 H8B 2 0.866293 0.484648 0.213038 21.00000 -1.50000 H8C 2 0.816543 0.576782 0.164612 21.00000 -1.50000 AFIX 0 C9A 1 0.660654 0.487513 0.079131 21.00000 0.04018 0.01953 = 0.03088 0.00180 -0.00196 -0.00029 AFIX 137 H9A 2 0.689039 0.461719 0.037023 21.00000 -1.50000 H9B 2 0.659897 0.559997 0.077373 21.00000 -1.50000 H9C 2 0.591875 0.462875 0.075773 21.00000 -1.50000 AFIX 0 Part 2 -21.000 C7D 1 0.718115 0.447114 0.147369 -21.00000 0.02228 0.01585 = 0.01551 -0.00300 0.00889 -0.00440 AFIX 13 H7D 2 0.697220 0.469000 0.194871 -21.00000 -1.20000 AFIX 0 C8D 1 0.812406 0.505996 0.141256 -21.00000 0.03618 0.01709 = 0.03034 -0.00268 0.01177 -0.00346 AFIX 137 H8D 2 0.828526 0.497021 0.091200 -21.00000 -1.50000 H8E 2 0.868626 0.482477 0.179028 -21.00000 -1.50000 H8F 2 0.800661 0.576331 0.149613 -21.00000 -1.50000 AFIX 0 C9D 1 0.632620 0.476179 0.083906 -21.00000 0.03496 0.01805 = 0.01905 0.00200 0.00254 0.00811 AFIX 137 H9D 2 0.645550 0.448917 0.036547 -21.00000 -1.50000 H9E 2 0.628428 0.548468 0.080290 -21.00000 -1.50000 H9F 2 0.569059 0.449790 0.094185 -21.00000 -1.50000 AFIX 0 Part 0 C10 1 0.866585 0.147010 0.050027 11.00000 0.02534 0.01860 = 0.02646 -0.00481 0.01189 -0.00021 AFIX 13 H10 2 0.888381 0.201586 0.019391 11.00000 -1.20000 AFIX 0 C11 1 0.960736 0.093332 0.089195 11.00000 0.02472 0.04611 = 0.04376 -0.02014 0.00631 0.00798 AFIX 137 H11A 2 1.000827 0.072855 0.051998 11.00000 -1.50000 H11B 2 0.941323 0.034821 0.115102 11.00000 -1.50000 H11C 2 1.000558 0.137828 0.125655 11.00000 -1.50000 AFIX 0 C12 1 0.801750 0.076054 -0.003389 11.00000 0.03760 0.02820 = 0.02060 -0.00664 0.00532 0.00312 AFIX 137 H12A 2 0.740187 0.109897 -0.027318 11.00000 -1.50000 H12B 2 0.784257 0.018649 0.024631 11.00000 -1.50000 H12C 2 0.839092 0.053964 -0.041845 11.00000 -1.50000 AFIX 0 C13 1 0.676371 0.108542 0.261953 11.00000 0.02261 0.01382 = 0.02299 0.00323 0.00780 0.00347 AFIX 13 H13 2 0.623486 0.144331 0.283441 11.00000 -1.20000 AFIX 0 C14 1 0.762985 0.085821 0.326452 11.00000 0.02974 0.02598 = 0.02585 0.00967 0.00695 0.00838 AFIX 137 H14A 2 0.816798 0.051888 0.306921 11.00000 -1.50000 H14B 2 0.738776 0.043253 0.363105 11.00000 -1.50000 H14C 2 0.788865 0.147767 0.350649 11.00000 -1.50000 AFIX 0 C15 1 0.630606 0.011445 0.228796 11.00000 0.04001 0.01910 = 0.03674 0.00152 0.01373 -0.00554 AFIX 137 H15A 2 0.574846 0.025652 0.187602 11.00000 -1.50000 H15B 2 0.605654 -0.026446 0.267647 11.00000 -1.50000 H15C 2 0.681947 -0.027185 0.209861 11.00000 -1.50000 AFIX 0 C16 1 0.679971 0.306999 0.380486 11.00000 0.01670 0.01276 = 0.01474 -0.00022 0.00348 0.00256 C17 1 0.811845 0.298463 0.477725 11.00000 0.02164 0.02155 = 0.01317 -0.00241 -0.00115 0.00711 C18 1 0.734131 0.250137 0.498673 11.00000 0.02465 0.01906 = 0.01306 -0.00092 0.00089 0.00666 C19 1 0.834391 0.395168 0.359849 11.00000 0.01653 0.02793 = 0.02040 0.00243 0.00109 -0.00326 AFIX 13 H19 2 0.785106 0.418763 0.315480 11.00000 -1.20000 AFIX 0 C20 1 0.879404 0.487403 0.401716 11.00000 0.02307 0.02955 = 0.03626 0.00174 -0.00232 -0.00778 AFIX 137 H20A 2 0.897507 0.535280 0.365861 11.00000 -1.50000 H20B 2 0.939611 0.469007 0.437780 11.00000 -1.50000 H20C 2 0.829968 0.517089 0.428363 11.00000 -1.50000 AFIX 0 C21 1 0.913321 0.334811 0.329486 11.00000 0.01853 0.04756 = 0.02721 -0.00198 0.00559 -0.00212 AFIX 137 H21A 2 0.880919 0.278619 0.300592 11.00000 -1.50000 H21B 2 0.963568 0.310354 0.371309 11.00000 -1.50000 H21C 2 0.946210 0.376664 0.297041 11.00000 -1.50000 AFIX 0 C22 1 0.915726 0.312016 0.521935 11.00000 0.02257 0.03894 = 0.02144 -0.00367 -0.00373 0.00571 AFIX 137 H22A 2 0.964980 0.301489 0.489259 11.00000 -1.50000 H22B 2 0.927386 0.264113 0.563131 11.00000 -1.50000 H22C 2 0.922776 0.379310 0.542338 11.00000 -1.50000 AFIX 0 C23 1 0.730794 0.203468 0.573012 11.00000 0.04055 0.03037 = 0.01559 0.00354 0.00173 0.00564 AFIX 137 H23A 2 0.710372 0.134069 0.565611 11.00000 -1.50000 H23B 2 0.682285 0.238851 0.597349 11.00000 -1.50000 H23C 2 0.797543 0.206950 0.604713 11.00000 -1.50000 AFIX 0 C24 1 0.551367 0.215446 0.435168 11.00000 0.02095 0.02500 = 0.01851 0.00490 0.00381 -0.00251 AFIX 13 H24 2 0.512294 0.232543 0.384576 11.00000 -1.20000 AFIX 0 C25 1 0.497001 0.263050 0.492127 11.00000 0.02801 0.04541 = 0.03723 -0.00033 0.01300 0.00397 AFIX 137 H25A 2 0.508523 0.334672 0.492932 11.00000 -1.50000 H25B 2 0.522550 0.235470 0.541867 11.00000 -1.50000 H25C 2 0.424811 0.249761 0.478377 11.00000 -1.50000 AFIX 0 C26 1 0.551288 0.103184 0.440969 11.00000 0.03937 0.02826 = 0.04549 0.00399 0.01342 -0.00956 AFIX 137 H26A 2 0.481900 0.079307 0.434859 11.00000 -1.50000 H26B 2 0.588389 0.083053 0.490152 11.00000 -1.50000 H26C 2 0.583526 0.074846 0.401633 11.00000 -1.50000 AFIX 0 C27 1 0.549429 0.474294 0.267229 11.00000 0.01762 0.01256 = 0.00901 0.00049 0.00449 -0.00036 C28 1 0.602262 0.569558 0.289894 11.00000 0.01344 0.01367 = 0.01805 -0.00196 0.00501 0.00084 C29 1 0.613979 0.644248 0.238580 11.00000 0.02633 0.01719 = 0.01653 -0.00264 0.00798 -0.00268 AFIX 43 H29 2 0.592517 0.632527 0.186535 11.00000 -1.20000 AFIX 0 C30 1 0.656135 0.734619 0.262189 11.00000 0.03725 0.01606 = 0.02662 -0.00209 0.01464 -0.00776 AFIX 43 H30 2 0.662960 0.784190 0.226350 11.00000 -1.20000 AFIX 0 C31 1 0.688561 0.753424 0.337901 11.00000 0.03483 0.01865 = 0.03054 -0.01086 0.01251 -0.01088 AFIX 43 H31 2 0.716437 0.815940 0.354144 11.00000 -1.20000 AFIX 0 C32 1 0.679772 0.680024 0.389362 11.00000 0.02411 0.02626 = 0.02007 -0.00911 0.00304 -0.00347 AFIX 43 H32 2 0.702518 0.691845 0.441258 11.00000 -1.20000 AFIX 0 C33 1 0.637830 0.589026 0.365562 11.00000 0.01972 0.01852 = 0.01749 -0.00066 0.00308 -0.00098 AFIX 43 H33 2 0.633276 0.539016 0.401568 11.00000 -1.20000 AFIX 0 C34 1 1.000000 0.690271 0.250000 10.50000 0.02903 0.02607 = 0.04674 0.00000 -0.00152 0.00000 AFIX 43 H34 2 1.000000 0.619968 0.250001 10.50000 -1.20000 AFIX 0 C35 1 0.926316 0.740511 0.276724 11.00000 0.03820 0.03716 = 0.06093 0.01559 0.01611 0.00748 AFIX 43 H35 2 0.875216 0.705180 0.295161 11.00000 -1.20000 AFIX 0 C36 1 0.926206 0.842492 0.276902 11.00000 0.06142 0.03828 = 0.05826 0.01043 0.02489 0.01853 AFIX 43 H36 2 0.875109 0.877455 0.295625 11.00000 -1.20000 AFIX 0 C37 1 1.000000 0.893744 0.250000 10.50000 0.07356 0.02730 = 0.03867 0.00000 0.00953 0.00000 AFIX 43 H37 2 1.000001 0.964046 0.250000 10.50000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa11_0m_a.res in P2/c REM R1 = 0.0406 for 5435 Fo > 4sig(Fo) and 0.0460 for all 5992 data REM 395 parameters refined using 75 restraints END WGHT 0.0347 1.9097 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.291, deepest hole -0.279, 1-sigma level 0.038 Q1 1 0.5000 0.2624 0.2500 10.50000 0.05 0.29 Q2 1 0.6452 0.3180 0.3353 11.00000 0.05 0.26 Q3 1 0.7323 0.3959 0.1572 11.00000 0.05 0.25 Q4 1 0.8352 0.1726 0.0791 11.00000 0.05 0.25 Q5 1 0.7858 0.2454 0.4814 11.00000 0.05 0.24 Q6 1 0.5818 0.4156 0.2775 11.00000 0.05 0.23 Q7 1 0.5811 0.5198 0.2786 11.00000 0.05 0.23 Q8 1 0.6939 0.1411 0.2347 11.00000 0.05 0.21 Q9 1 0.6505 0.3072 0.2424 11.00000 0.05 0.21 Q10 1 0.7805 0.2395 0.0910 11.00000 0.05 0.20 ; _shelx_res_checksum 73957 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_weeca1_9_fine _database_code_depnum_ccdc_archive 'CCDC 1989171' loop_ _audit_author_name _audit_author_address 'Franziska Hanusch' ;TU Munich Germany ; _audit_update_record ; 2020-03-09 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C70 H104 Al2 N6' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C70 H104 Al2 N6' _chemical_formula_iupac ? _chemical_formula_weight 1083.55 _chemical_compound_source 'see text' 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' Al Al 0.0645 0.0514 ' 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' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6994(18) _cell_length_b 15.8898(18) _cell_length_c 20.777(2) _cell_angle_alpha 90 _cell_angle_beta 90.177(8) _cell_angle_gamma 90 _cell_volume 7163.9(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 9252 _cell_measurement_theta_min 2.5208 _cell_measurement_theta_max 25.1702 _cell_special_details ; ; _exptl_crystal_description fragment _exptl_crystal_colour 'clear red' _exptl_crystal_size_max 0.342 _exptl_crystal_size_mid 0.285 _exptl_crystal_size_min 0.267 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.005 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2368 _exptl_absorpt_coefficient_mu 0.081 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_absorpt_correction_T_min 0.7088 _exptl_absorpt_correction_T_max 0.7452 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; Diffractometer operator F. Hanusch scanspeed 8 s per frame dx 40 mm 9999 frames measured in 99 data sets phi-scans with delta_phi = 0.5 omega-scans with delta_omega = 0.5 ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'Triumph monochromator' _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Apex II CCD ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_detector ' CCD ' _diffrn_detector_area_resol_mean 16 # number of measured reflections (redundant set) _diffrn_reflns_number 101077 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_unetI/netI 0.0296 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 0.98 _diffrn_reflns_theta_max 25.36 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 6569 # number of observed reflections (> n sig(I)) _reflns_number_gt 5490 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX III Control Software (Bruker, 2016)' _computing_cell_refinement 'SAINT (Bruker, 2017)' _computing_data_reduction 'SAINT (Bruker, 2017)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)' _computing_molecular_graphics 'PLATON (Spek, 2011)' _computing_publication_material 'PLATON (Spek, 2011), enCIFer (Allen, 2014)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0554P)^2^+32.2092P] WHERE P=(FO^2^+2FC^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H-atom parameters # refxyz - refined H-atom coordinates only # refU - refined H-atom U only # noref - no refinement of H-atom parameters # constr - H-atom parameters constrained # hetero - H-atom parameters constrained for H on C, # all H-atom parameters refined for H on # heteroatoms # heteroxyz - H-atom parameters constrained for H on C, # refined H-atom coordinates only for H # on heteroatoms # heteroU - H-atom parameters constrained for H on C, # refined H-atom U's only for H on # heteroatoms # heteronoref - H-atom parameters constrained for H on C, # no refinement of H-atom parameters for # H on heteroatoms # hetero-mixed - H-atom parameters constrained for H on C # and some heteroatoms, all H-atom # parameters refined for H on remaining # heteroatoms. # heteroxyz-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # coordinates only for H on remaining # heteroatoms. # heteroU-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # U's only for H on remaining heteroatoms # heteronoref-mixed - H-atom parameters constrained for H on C # and some heteroatoms, no refinement of # H-atom parameters for H on remaining # heteroatoms # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 6569 _refine_ls_number_parameters 510 _refine_ls_number_restraints 552 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0884 _refine_ls_R_factor_gt 0.0747 _refine_ls_wR_factor_ref 0.1924 _refine_ls_wR_factor_gt 0.1843 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.404 _refine_diff_density_min -0.524 _refine_diff_density_rms 0.066 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al Uani 0.54440(4) 0.24619(5) 0.30382(4) 1.000 0.0179(2) d . . . N1 N Uani 0.64297(11) 0.11506(16) 0.35414(12) 1.000 0.0226(7) d . . . N2 N Uani 0.60811(12) 0.19389(18) 0.43013(12) 1.000 0.0274(8) d . . . N3 N Uani 0.59183(11) 0.17956(16) 0.17810(11) 1.000 0.0215(7) d . . . C1A C Uani 0.5739(2) 0.3655(4) 0.3235(8) 0.423(3) 0.0261(5) d DUP A 1 C1D C Uani 0.5702(2) 0.3645(3) 0.3288(6) 0.577(3) 0.0260(5) d DUP A 2 C2A C Uani 0.5385(2) 0.4360(3) 0.3439(3) 0.423(3) 0.0266(5) d DUP A 1 C2D C Uani 0.53273(18) 0.4240(3) 0.3617(3) 0.577(3) 0.0266(5) d DUP A 2 C3A C Uani 0.5671(2) 0.5117(3) 0.3612(4) 0.423(3) 0.0267(5) d DUP A 1 C3D C Uani 0.5571(2) 0.5007(3) 0.3830(3) 0.577(3) 0.0267(5) d DUP A 2 C4A C Uani 0.6296(2) 0.5244(3) 0.3546(4) 0.423(3) 0.0268(5) d DUP A 1 C4D C Uani 0.6185(2) 0.5209(3) 0.3766(3) 0.577(3) 0.0267(5) d DUP A 2 C5A C Uani 0.6638(2) 0.4590(3) 0.3292(4) 0.423(3) 0.0263(5) d DUP A 1 C5D C Uani 0.6556(2) 0.4636(3) 0.3451(3) 0.577(3) 0.0262(5) d DUP A 2 C6A C Uani 0.6374(2) 0.3812(3) 0.3140(5) 0.423(3) 0.0259(5) d DUP A 1 C6D C Uani 0.63288(19) 0.3872(3) 0.3216(4) 0.577(3) 0.0258(5) d DUP A 2 C7A C Uani 0.4688(2) 0.4331(4) 0.3504(3) 0.423(3) 0.0270(6) d DUP A 1 C7D C Uani 0.46421(19) 0.4109(3) 0.3728(3) 0.577(3) 0.0274(5) d DUP A 2 C8A C Uani 0.4485(3) 0.4409(5) 0.4211(3) 0.423(3) 0.0289(8) d DUP A 1 C8D C Uani 0.4484(2) 0.4127(4) 0.4451(3) 0.577(3) 0.0305(9) d DUP A 2 C9A C Uani 0.4374(3) 0.5009(4) 0.3102(4) 0.423(3) 0.0270(10) d DUP A 1 C9D C Uani 0.4256(2) 0.4761(4) 0.3373(3) 0.577(3) 0.0297(8) d DUP A 2 C10A C Uani 0.6622(2) 0.6045(3) 0.3767(2) 0.423(3) 0.0280(5) d DUP A 1 C10D C Uani 0.64483(18) 0.6057(3) 0.3978(2) 0.577(3) 0.0276(5) d DUP A 2 C11A C Uani 0.6191(3) 0.6773(4) 0.3871(4) 0.423(3) 0.0302(8) d DUP A 1 C11D C Uani 0.6479(3) 0.6688(3) 0.3440(3) 0.577(3) 0.0299(8) d DUP A 2 C12A C Uani 0.7001(4) 0.5896(4) 0.4382(4) 0.423(3) 0.0290(8) d DUP A 1 C12D C Uani 0.7091(3) 0.5961(3) 0.4281(3) 0.577(3) 0.0289(8) d DUP A 2 C13A C Uani 0.6808(2) 0.3151(3) 0.2858(4) 0.423(3) 0.0258(5) d DUP A 1 C13D C Uani 0.6801(2) 0.3275(3) 0.2921(3) 0.577(3) 0.0257(5) d DUP A 2 C14A C Uani 0.7272(4) 0.2854(5) 0.3361(4) 0.423(3) 0.0263(8) d DUP A 1 C14D C Uani 0.7275(3) 0.2999(4) 0.3422(3) 0.577(3) 0.0264(8) d DUP A 2 C15A C Uani 0.7152(4) 0.3461(5) 0.2266(4) 0.423(3) 0.0273(8) d DUP A 1 C15D C Uani 0.7134(3) 0.3653(4) 0.2346(3) 0.577(3) 0.0275(8) d DUP A 2 C16 C Uani 0.60035(13) 0.17528(19) 0.36681(14) 1.000 0.0221(9) d . . . C17 C Uani 0.67795(15) 0.0974(2) 0.40888(16) 1.000 0.0305(10) d . . . C18 C Uani 0.65594(15) 0.1462(2) 0.45651(16) 1.000 0.0352(11) d . . . C19 C Uani 0.64747(14) 0.07218(19) 0.29115(15) 1.000 0.0245(9) d . . . C20 C Uani 0.63556(16) -0.0219(2) 0.29749(19) 1.000 0.0354(10) d . . . C21 C Uani 0.70699(14) 0.0912(2) 0.25558(17) 1.000 0.0305(10) d . . . C22 C Uani 0.73161(16) 0.0373(3) 0.41178(19) 1.000 0.0419(11) d . . . C23 C Uani 0.67826(19) 0.1496(3) 0.52466(18) 1.000 0.0524(14) d . . . C24 C Uani 0.56966(16) 0.2563(2) 0.46416(16) 1.000 0.0352(10) d . . . C25 C Uani 0.53053(18) 0.2154(3) 0.51604(18) 1.000 0.0473(14) d . . . C26 C Uani 0.60730(19) 0.3309(3) 0.4886(2) 1.000 0.0490(14) d . . . C27 C Uani 0.54727(12) 0.21745(17) 0.20726(13) 1.000 0.0178(8) d . . . C28 C Uani 0.59034(13) 0.1469(2) 0.11494(14) 1.000 0.0255(9) d . . . C29 C Uani 0.56025(15) 0.0704(2) 0.10169(17) 1.000 0.0354(11) d . . . C30 C Uani 0.5674(2) 0.0348(3) 0.0411(2) 1.000 0.0557(16) d . . . C31 C Uani 0.6021(2) 0.0728(4) -0.0061(2) 1.000 0.071(2) d . . . C32 C Uani 0.63212(19) 0.1468(4) 0.00789(18) 1.000 0.0580(16) d . . . C33 C Uani 0.62811(15) 0.1844(3) 0.06795(16) 1.000 0.0365(10) d . . . C34 C Uani 0.52426(17) 0.0255(2) 0.1525(2) 1.000 0.0413(13) d . . . C35 C Uani 0.66564(17) 0.2594(3) 0.08497(18) 1.000 0.0438(13) d . . . H3A H Uiso 0.54261 0.55598 0.37817 0.423(3) 0.0320 c RUP A 1 H3D H Uiso 0.53031 0.54035 0.40264 0.577(3) 0.0320 c RUP A 2 H5A H Uiso 0.70654 0.46716 0.32197 0.423(3) 0.0320 c RUP A 1 H5D H Uiso 0.69800 0.47654 0.33932 0.577(3) 0.0310 c RUP A 2 H7A H Uiso 0.45450 0.37716 0.33407 0.423(3) 0.0320 c RUP A 1 H7D H Uiso 0.45292 0.35408 0.35572 0.577(3) 0.0330 c RUP A 2 H8A H Uiso 0.46340 0.49435 0.43886 0.423(3) 0.0430 c RUP A 1 H8B H Uiso 0.46575 0.39413 0.44608 0.423(3) 0.0430 c RUP A 1 H8C H Uiso 0.40340 0.43926 0.42347 0.423(3) 0.0430 c RUP A 1 H8D H Uiso 0.46104 0.46680 0.46352 0.577(3) 0.0460 c RUP A 2 H8E H Uiso 0.47023 0.36699 0.46720 0.577(3) 0.0460 c RUP A 2 H8F H Uiso 0.40388 0.40538 0.45061 0.577(3) 0.0460 c RUP A 2 H9A H Uiso 0.45296 0.49865 0.26601 0.423(3) 0.0400 c RUP A 1 H9B H Uiso 0.44626 0.55629 0.32877 0.423(3) 0.0400 c RUP A 1 H9C H Uiso 0.39279 0.49132 0.31000 0.423(3) 0.0400 c RUP A 1 H9D H Uiso 0.43453 0.47338 0.29118 0.577(3) 0.0450 c RUP A 2 H9E H Uiso 0.43565 0.53242 0.35357 0.577(3) 0.0450 c RUP A 2 H9F H Uiso 0.38177 0.46466 0.34441 0.577(3) 0.0450 c RUP A 2 H10A H Uiso 0.69159 0.62113 0.34197 0.423(3) 0.0340 c RUP A 1 H10D H Uiso 0.61683 0.62902 0.43149 0.577(3) 0.0330 c RUP A 2 H11A H Uiso 0.64312 0.72902 0.39283 0.423(3) 0.0450 c RUP A 1 H11B H Uiso 0.59426 0.66702 0.42554 0.423(3) 0.0450 c RUP A 1 H11C H Uiso 0.59199 0.68329 0.34956 0.423(3) 0.0450 c RUP A 1 H11D H Uiso 0.67873 0.65072 0.31249 0.577(3) 0.0450 c RUP A 2 H11E H Uiso 0.65951 0.72387 0.36142 0.577(3) 0.0450 c RUP A 2 H11F H Uiso 0.60752 0.67286 0.32300 0.577(3) 0.0450 c RUP A 2 H12A H Uiso 0.73373 0.55036 0.42896 0.423(3) 0.0430 c RUP A 1 H12B H Uiso 0.67346 0.56579 0.47156 0.423(3) 0.0430 c RUP A 1 H12C H Uiso 0.71719 0.64321 0.45324 0.423(3) 0.0430 c RUP A 1 H12D H Uiso 0.73802 0.57546 0.39565 0.577(3) 0.0430 c RUP A 2 H12E H Uiso 0.70706 0.55586 0.46384 0.577(3) 0.0430 c RUP A 2 H12F H Uiso 0.72310 0.65077 0.44431 0.577(3) 0.0430 c RUP A 2 H13A H Uiso 0.65530 0.26551 0.27269 0.423(3) 0.0310 c RUP A 1 H13D H Uiso 0.65771 0.27614 0.27694 0.577(3) 0.0310 c RUP A 2 H14A H Uiso 0.74894 0.23565 0.31996 0.423(3) 0.0390 c RUP A 1 H14B H Uiso 0.70558 0.27103 0.37594 0.423(3) 0.0390 c RUP A 1 H14C H Uiso 0.75700 0.33040 0.34470 0.423(3) 0.0390 c RUP A 1 H14D H Uiso 0.75541 0.25843 0.32309 0.577(3) 0.0400 c RUP A 2 H14E H Uiso 0.70628 0.27468 0.37901 0.577(3) 0.0400 c RUP A 2 H14F H Uiso 0.75122 0.34891 0.35662 0.577(3) 0.0400 c RUP A 2 H15A H Uiso 0.73821 0.29933 0.20758 0.423(3) 0.0410 c RUP A 1 H15B H Uiso 0.74383 0.39090 0.23912 0.423(3) 0.0410 c RUP A 1 H15C H Uiso 0.68557 0.36799 0.19508 0.423(3) 0.0410 c RUP A 1 H15D H Uiso 0.74449 0.32552 0.21897 0.577(3) 0.0410 c RUP A 2 H15E H Uiso 0.73359 0.41785 0.24752 0.577(3) 0.0410 c RUP A 2 H15F H Uiso 0.68362 0.37691 0.20015 0.577(3) 0.0410 c RUP A 2 H19 H Uiso 0.61332 0.09516 0.26392 1.000 0.0290 c RU . . H20A H Uiso 0.63173 -0.04688 0.25455 1.000 0.0530 c RU . . H20B H Uiso 0.59733 -0.03099 0.32147 1.000 0.0530 c RU . . H20C H Uiso 0.66997 -0.04828 0.32052 1.000 0.0530 c RU . . H21A H Uiso 0.70512 0.06657 0.21237 1.000 0.0460 c RU . . H21B H Uiso 0.74184 0.06695 0.27928 1.000 0.0460 c RU . . H21C H Uiso 0.71237 0.15224 0.25217 1.000 0.0460 c RU . . H22A H Uiso 0.71630 -0.02012 0.41825 1.000 0.0630 c RU . . H22B H Uiso 0.75877 0.05280 0.44764 1.000 0.0630 c RU . . H22C H Uiso 0.75466 0.04004 0.37134 1.000 0.0630 c RU . . H23A H Uiso 0.71284 0.11057 0.53016 1.000 0.0790 c RU . . H23B H Uiso 0.64472 0.13353 0.55364 1.000 0.0790 c RU . . H23C H Uiso 0.69185 0.20692 0.53481 1.000 0.0790 c RU . . H24 H Uiso 0.54025 0.27938 0.43149 1.000 0.0420 c RU . . H25A H Uiso 0.50795 0.16773 0.49762 1.000 0.0710 c RU . . H25B H Uiso 0.50120 0.25672 0.53297 1.000 0.0710 c RU . . H25C H Uiso 0.55723 0.19552 0.55099 1.000 0.0710 c RU . . H26A H Uiso 0.63128 0.35463 0.45307 1.000 0.0730 c RU . . H26B H Uiso 0.63533 0.31199 0.52274 1.000 0.0730 c RU . . H26C H Uiso 0.57948 0.37396 0.50569 1.000 0.0730 c RU . . H30 H Uiso 0.54786 -0.01729 0.03193 1.000 0.0670 c RU . . H31 H Uiso 0.60517 0.04830 -0.04772 1.000 0.0850 c RU . . H32 H Uiso 0.65631 0.17287 -0.02449 1.000 0.0700 c RU . . H34A H Uiso 0.50855 -0.02771 0.13510 1.000 0.0620 c RU . . H34B H Uiso 0.48961 0.06077 0.16606 1.000 0.0620 c RU . . H34C H Uiso 0.55102 0.01402 0.18952 1.000 0.0620 c RU . . H35A H Uiso 0.68539 0.28158 0.04614 1.000 0.0660 c RU . . H35B H Uiso 0.69734 0.24342 0.11636 1.000 0.0660 c RU . . H35C H Uiso 0.63895 0.30272 0.10361 1.000 0.0660 c RU . . 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 Al1 0.0166(4) 0.0174(4) 0.0196(4) -0.0020(3) -0.0022(3) -0.0020(3) N1 0.0192(12) 0.0242(13) 0.0245(13) 0.0065(10) -0.0041(10) -0.0011(10) N2 0.0271(14) 0.0362(15) 0.0188(13) 0.0007(11) -0.0030(11) -0.0044(12) N3 0.0191(12) 0.0251(13) 0.0202(13) 0.0012(10) 0.0003(10) 0.0015(10) C1A 0.0244(8) 0.0206(8) 0.0332(11) -0.0054(7) 0.0001(7) -0.0045(6) C1D 0.0243(7) 0.0207(7) 0.0331(11) -0.0054(7) 0.0000(7) -0.0045(6) C2A 0.0249(7) 0.0213(7) 0.0336(10) -0.0055(7) 0.0009(7) -0.0043(6) C2D 0.0249(7) 0.0213(7) 0.0336(10) -0.0055(7) 0.0009(7) -0.0044(6) C3A 0.0251(8) 0.0214(8) 0.0335(11) -0.0055(7) 0.0011(8) -0.0045(7) C3D 0.0250(8) 0.0215(8) 0.0335(11) -0.0056(7) 0.0013(8) -0.0045(7) C4A 0.0252(8) 0.0216(7) 0.0336(10) -0.0056(7) 0.0012(7) -0.0048(6) C4D 0.0252(8) 0.0216(7) 0.0334(10) -0.0057(7) 0.0014(7) -0.0048(6) C5A 0.0246(8) 0.0210(8) 0.0333(11) -0.0056(7) 0.0007(7) -0.0049(7) C5D 0.0245(8) 0.0210(7) 0.0331(11) -0.0056(7) 0.0008(7) -0.0049(6) C6A 0.0243(7) 0.0203(7) 0.0331(10) -0.0054(7) 0.0000(7) -0.0050(6) C6D 0.0242(7) 0.0202(7) 0.0330(10) -0.0053(7) 0.0000(7) -0.0049(6) C7A 0.0254(9) 0.0215(9) 0.0340(11) -0.0053(8) 0.0014(9) -0.0041(8) C7D 0.0256(8) 0.0220(9) 0.0347(11) -0.0061(8) 0.0017(8) -0.0040(8) C8A 0.0277(12) 0.0234(13) 0.0356(15) -0.0044(12) 0.0028(13) -0.0027(12) C8D 0.0288(15) 0.0251(16) 0.0377(18) -0.0060(14) 0.0057(15) -0.0033(14) C9A 0.0248(16) 0.0221(16) 0.0340(18) -0.0031(15) 0.0030(16) -0.0041(15) C9D 0.0270(12) 0.0249(13) 0.0373(15) -0.0059(12) 0.0017(12) -0.0030(11) C10A 0.0265(9) 0.0230(8) 0.0345(11) -0.0058(8) 0.0017(8) -0.0049(7) C10D 0.0260(9) 0.0227(8) 0.0340(11) -0.0058(8) 0.0024(8) -0.0050(7) C11A 0.0288(14) 0.0246(13) 0.0371(15) -0.0063(13) 0.0024(13) -0.0038(13) C11D 0.0294(13) 0.0235(13) 0.0368(15) -0.0053(12) 0.0028(12) -0.0043(12) C12A 0.0271(14) 0.0258(13) 0.0340(15) -0.0070(13) 0.0021(13) -0.0056(13) C12D 0.0272(14) 0.0261(13) 0.0335(15) -0.0064(12) 0.0027(13) -0.0057(12) C13A 0.0245(8) 0.0196(9) 0.0333(11) -0.0057(8) -0.0003(8) -0.0056(7) C13D 0.0244(8) 0.0195(9) 0.0332(11) -0.0058(8) -0.0003(8) -0.0058(7) C14A 0.0242(13) 0.0202(14) 0.0344(15) -0.0072(13) -0.0016(12) -0.0059(13) C14D 0.0243(12) 0.0204(14) 0.0346(15) -0.0073(13) -0.0020(12) -0.0054(12) C15A 0.0273(13) 0.0197(15) 0.0350(15) -0.0053(14) 0.0008(13) -0.0071(13) C15D 0.0278(12) 0.0195(14) 0.0351(15) -0.0060(13) 0.0016(12) -0.0069(12) C16 0.0203(15) 0.0239(15) 0.0221(15) 0.0016(12) -0.0039(12) -0.0069(12) C17 0.0252(16) 0.0361(18) 0.0302(18) 0.0133(14) -0.0094(14) -0.0059(14) C18 0.0267(17) 0.049(2) 0.0298(18) 0.0130(16) -0.0095(14) -0.0092(15) C19 0.0208(15) 0.0252(16) 0.0274(16) 0.0026(13) -0.0024(12) 0.0032(12) C20 0.0281(17) 0.0232(17) 0.055(2) -0.0006(16) -0.0042(16) 0.0023(14) C21 0.0260(17) 0.0253(16) 0.0402(19) 0.0031(14) 0.0041(14) 0.0057(13) C22 0.0277(18) 0.052(2) 0.046(2) 0.0153(18) -0.0121(16) 0.0059(16) C23 0.045(2) 0.080(3) 0.032(2) 0.010(2) -0.0141(17) -0.005(2) C24 0.0341(18) 0.049(2) 0.0225(16) -0.0095(15) -0.0009(14) -0.0057(16) C25 0.040(2) 0.072(3) 0.030(2) -0.0067(19) 0.0041(16) -0.009(2) C26 0.049(2) 0.056(3) 0.042(2) -0.0224(19) -0.0019(18) -0.010(2) C27 0.0167(14) 0.0159(13) 0.0208(14) 0.0018(11) 0.0004(11) -0.0013(11) C28 0.0182(15) 0.0375(18) 0.0209(15) -0.0029(13) -0.0023(12) 0.0100(13) C29 0.0261(17) 0.0379(19) 0.042(2) -0.0147(16) -0.0109(15) 0.0127(15) C30 0.044(2) 0.065(3) 0.058(3) -0.039(2) -0.018(2) 0.023(2) C31 0.053(3) 0.119(5) 0.040(3) -0.046(3) -0.013(2) 0.042(3) C32 0.036(2) 0.113(4) 0.0249(19) -0.011(2) 0.0034(16) 0.024(2) C33 0.0246(17) 0.062(2) 0.0228(17) -0.0003(16) 0.0017(13) 0.0147(17) C34 0.0336(19) 0.0271(18) 0.063(3) -0.0076(17) -0.0111(18) 0.0016(15) C35 0.0326(19) 0.065(3) 0.0338(19) 0.0183(19) 0.0097(15) 0.0004(18) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 C1D 2.029(6) . . yes Al1 C16 2.109(3) . . yes Al1 C27 2.059(3) . . yes Al1 C1A 2.042(7) . . yes Al1 C27 2.053(3) . 2_655 yes N1 C16 1.357(4) . . yes N1 C17 1.394(4) . . yes N1 C19 1.479(4) . . yes N2 C16 1.358(4) . . yes N2 C18 1.396(4) . . yes N2 C24 1.478(4) . . yes N3 C27 1.292(4) . . yes N3 C28 1.411(4) . . yes C1A C6A 1.415(7) . . no C1A C2A 1.424(9) . . no C1D C2D 1.423(9) . . no C1D C6D 1.416(6) . . no C2A C3A 1.400(7) . . no C2A C7A 1.520(6) . . no C2D C3D 1.400(7) . . no C2D C7D 1.520(6) . . no C3A C4A 1.378(6) . . no C3D C4D 1.377(6) . . no C4A C5A 1.383(8) . . no C4A C10A 1.526(7) . . no C4D C5D 1.382(7) . . no C4D C10D 1.528(7) . . no C5A C6A 1.398(7) . . no C5D C6D 1.398(7) . . no C6A C13A 1.529(8) . . no C6D C13D 1.526(7) . . no C7A C8A 1.540(9) . . no C7A C9A 1.523(9) . . no C7D C8D 1.542(9) . . no C7D C9D 1.522(8) . . no C10A C11A 1.504(8) . . no C10A C12A 1.536(9) . . no C10D C11D 1.503(7) . . no C10D C12D 1.536(8) . . no C13A C14A 1.524(11) . . no C13A C15A 1.523(11) . . no C13D C15D 1.522(8) . . no C13D C14D 1.526(8) . . no C17 C18 1.346(5) . . no C17 C22 1.507(5) . . no C18 C23 1.496(5) . . no C19 C20 1.523(4) . . no C19 C21 1.520(4) . . no C24 C25 1.520(5) . . no C24 C26 1.526(6) . . no C28 C29 1.407(4) . . no C28 C33 1.409(5) . . no C29 C30 1.389(6) . . no C29 C34 1.496(5) . . no C30 C31 1.378(6) . . no C31 C32 1.375(8) . . no C32 C33 1.387(6) . . no C33 C35 1.486(6) . . no C3A H3A 0.9500 . . no C3D H3D 0.9500 . . no C5A H5A 0.9500 . . no C5D H5D 0.9500 . . no C7A H7A 1.0000 . . no C7D H7D 1.0000 . . no C8A H8B 0.9800 . . no C8A H8C 0.9800 . . no C8A H8A 0.9800 . . no C8D H8F 0.9800 . . no C8D H8D 0.9800 . . no C8D H8E 0.9800 . . no C9A H9A 0.9800 . . no C9A H9B 0.9800 . . no C9A H9C 0.9800 . . no C9D H9E 0.9800 . . no C9D H9F 0.9800 . . no C9D H9D 0.9800 . . no C10A H10A 1.0000 . . no C10D H10D 1.0000 . . no C11A H11A 0.9800 . . no C11A H11C 0.9800 . . no C11A H11B 0.9800 . . no C11D H11E 0.9800 . . no C11D H11F 0.9800 . . no C11D H11D 0.9800 . . no C12A H12A 0.9800 . . no C12A H12B 0.9800 . . no C12A H12C 0.9800 . . no C12D H12D 0.9800 . . no C12D H12F 0.9800 . . no C12D H12E 0.9800 . . no C13A H13A 1.0000 . . no C13D H13D 1.0000 . . no C14A H14B 0.9800 . . no C14A H14A 0.9800 . . no C14A H14C 0.9800 . . no C14D H14F 0.9800 . . no C14D H14D 0.9800 . . no C14D H14E 0.9800 . . no C15A H15B 0.9800 . . no C15A H15A 0.9800 . . no C15A H15C 0.9800 . . no C15D H15D 0.9800 . . no C15D H15E 0.9800 . . no C15D H15F 0.9800 . . no C19 H19 1.0000 . . no C20 H20C 0.9800 . . no C20 H20A 0.9800 . . no C20 H20B 0.9800 . . no C21 H21B 0.9800 . . no C21 H21A 0.9800 . . no C21 H21C 0.9800 . . no C22 H22A 0.9800 . . no C22 H22B 0.9800 . . no C22 H22C 0.9800 . . no C23 H23A 0.9800 . . no C23 H23B 0.9800 . . no C23 H23C 0.9800 . . no C24 H24 1.0000 . . no C25 H25B 0.9800 . . no C25 H25A 0.9800 . . no C25 H25C 0.9800 . . no C26 H26C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C30 H30 0.9500 . . no C31 H31 0.9500 . . no C32 H32 0.9500 . . no C34 H34B 0.9800 . . no C34 H34C 0.9800 . . no C34 H34A 0.9800 . . no C35 H35B 0.9800 . . no C35 H35C 0.9800 . . no C35 H35A 0.9800 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1D Al1 C16 100.3(3) . . . yes C1D Al1 C27 116.5(4) . . . yes C1D Al1 C27 120.09(15) . . 2_655 yes C16 Al1 C27 117.85(12) . . . yes C1A Al1 C16 101.1(3) . . . yes C16 Al1 C27 120.43(12) . . 2_655 yes C1A Al1 C27 113.0(5) . . . yes C27 Al1 C27 82.74(11) . . 2_655 yes C1A Al1 C27 122.14(15) . . 2_655 yes C16 N1 C17 110.7(2) . . . yes C16 N1 C19 122.9(2) . . . yes C17 N1 C19 126.3(3) . . . yes C16 N2 C18 110.6(3) . . . yes C16 N2 C24 122.8(3) . . . yes C18 N2 C24 126.6(3) . . . yes C27 N3 C28 126.3(2) . . . yes Al1 C1A C2A 128.4(3) . . . yes Al1 C1A C6A 116.2(5) . . . yes C2A C1A C6A 115.4(5) . . . no C2D C1D C6D 115.6(5) . . . no Al1 C1D C2D 125.5(4) . . . yes Al1 C1D C6D 118.3(4) . . . yes C1A C2A C3A 120.9(4) . . . no C1A C2A C7A 122.7(5) . . . no C3A C2A C7A 116.4(4) . . . no C3D C2D C7D 116.1(4) . . . no C1D C2D C3D 121.0(4) . . . no C1D C2D C7D 122.9(4) . . . no C2A C3A C4A 122.4(5) . . . no C2D C3D C4D 122.5(4) . . . no C3A C4A C5A 117.2(5) . . . no C3A C4A C10A 123.2(5) . . . no C5A C4A C10A 119.5(4) . . . no C5D C4D C10D 120.0(4) . . . no C3D C4D C5D 117.2(5) . . . no C3D C4D C10D 122.6(4) . . . no C4A C5A C6A 122.1(4) . . . no C4D C5D C6D 122.2(4) . . . no C1A C6A C13A 122.3(5) . . . no C5A C6A C13A 116.2(4) . . . no C1A C6A C5A 121.5(6) . . . no C5D C6D C13D 116.3(4) . . . no C1D C6D C5D 121.5(5) . . . no C1D C6D C13D 122.0(5) . . . no C2A C7A C8A 111.7(5) . . . no C2A C7A C9A 111.9(5) . . . no C8A C7A C9A 109.7(5) . . . no C2D C7D C8D 111.5(4) . . . no C8D C7D C9D 109.6(4) . . . no C2D C7D C9D 111.8(4) . . . no C4A C10A C12A 111.6(5) . . . no C4A C10A C11A 113.4(4) . . . no C11A C10A C12A 109.3(5) . . . no C4D C10D C11D 113.0(4) . . . no C11D C10D C12D 109.2(4) . . . no C4D C10D C12D 111.6(4) . . . no C6A C13A C15A 113.1(5) . . . no C6A C13A C14A 110.9(7) . . . no C14A C13A C15A 109.3(5) . . . no C6D C13D C14D 110.9(5) . . . no C6D C13D C15D 113.0(5) . . . no C14D C13D C15D 109.2(4) . . . no Al1 C16 N2 123.7(2) . . . yes Al1 C16 N1 130.4(2) . . . yes N1 C16 N2 105.0(2) . . . yes C18 C17 C22 127.7(3) . . . no N1 C17 C18 106.9(3) . . . yes N1 C17 C22 125.4(3) . . . yes N2 C18 C17 106.8(3) . . . yes N2 C18 C23 126.2(3) . . . yes C17 C18 C23 127.0(3) . . . no N1 C19 C20 111.4(3) . . . yes N1 C19 C21 113.4(3) . . . yes C20 C19 C21 112.5(3) . . . no N2 C24 C25 111.7(3) . . . yes N2 C24 C26 112.2(3) . . . yes C25 C24 C26 113.3(3) . . . no Al1 C27 Al1 91.59(11) . . 2_655 yes Al1 C27 N3 125.8(2) . . . yes Al1 C27 N3 141.0(2) 2_655 . . yes C29 C28 C33 120.0(3) . . . no N3 C28 C29 120.6(3) . . . yes N3 C28 C33 118.5(3) . . . yes C28 C29 C34 121.1(3) . . . no C30 C29 C34 120.4(3) . . . no C28 C29 C30 118.4(3) . . . no C29 C30 C31 122.0(4) . . . no C30 C31 C32 119.0(4) . . . no C31 C32 C33 121.9(4) . . . no C28 C33 C35 119.6(3) . . . no C32 C33 C35 121.6(4) . . . no C28 C33 C32 118.7(4) . . . no C2A C3A H3A 119.00 . . . no C4A C3A H3A 119.00 . . . no C4D C3D H3D 119.00 . . . no C2D C3D H3D 119.00 . . . no C6A C5A H5A 119.00 . . . no C4A C5A H5A 119.00 . . . no C6D C5D H5D 119.00 . . . no C4D C5D H5D 119.00 . . . no C8A C7A H7A 108.00 . . . no C9A C7A H7A 108.00 . . . no C2A C7A H7A 108.00 . . . no C9D C7D H7D 108.00 . . . no C2D C7D H7D 108.00 . . . no C8D C7D H7D 108.00 . . . no C7A C8A H8A 109.00 . . . no C7A C8A H8B 110.00 . . . no C7A C8A H8C 110.00 . . . no H8A C8A H8B 109.00 . . . no H8A C8A H8C 109.00 . . . no H8B C8A H8C 109.00 . . . no H8E C8D H8F 109.00 . . . no C7D C8D H8F 110.00 . . . no C7D C8D H8D 110.00 . . . no C7D C8D H8E 110.00 . . . no H8D C8D H8E 109.00 . . . no H8D C8D H8F 109.00 . . . no C7A C9A H9B 109.00 . . . no C7A C9A H9A 109.00 . . . no H9A C9A H9B 110.00 . . . no H9A C9A H9C 109.00 . . . no C7A C9A H9C 109.00 . . . no H9B C9A H9C 109.00 . . . no C7D C9D H9D 110.00 . . . no C7D C9D H9E 109.00 . . . no H9E C9D H9F 109.00 . . . no H9D C9D H9F 110.00 . . . no C7D C9D H9F 110.00 . . . no H9D C9D H9E 109.00 . . . no C11A C10A H10A 107.00 . . . no C12A C10A H10A 107.00 . . . no C4A C10A H10A 107.00 . . . no C12D C10D H10D 108.00 . . . no C11D C10D H10D 108.00 . . . no C4D C10D H10D 108.00 . . . no C10A C11A H11B 109.00 . . . no C10A C11A H11A 109.00 . . . no C10A C11A H11C 109.00 . . . no H11A C11A H11B 110.00 . . . no H11A C11A H11C 109.00 . . . no H11B C11A H11C 110.00 . . . no H11E C11D H11F 110.00 . . . no C10D C11D H11E 109.00 . . . no C10D C11D H11F 109.00 . . . no C10D C11D H11D 109.00 . . . no H11D C11D H11F 109.00 . . . no H11D C11D H11E 109.00 . . . no C10A C12A H12C 109.00 . . . no C10A C12A H12B 109.00 . . . no C10A C12A H12A 109.00 . . . no H12A C12A H12B 110.00 . . . no H12A C12A H12C 110.00 . . . no H12B C12A H12C 109.00 . . . no C10D C12D H12D 110.00 . . . no C10D C12D H12E 109.00 . . . no C10D C12D H12F 109.00 . . . no H12E C12D H12F 109.00 . . . no H12D C12D H12E 109.00 . . . no H12D C12D H12F 110.00 . . . no C14A C13A H13A 108.00 . . . no C6A C13A H13A 108.00 . . . no C15A C13A H13A 108.00 . . . no C15D C13D H13D 108.00 . . . no C6D C13D H13D 108.00 . . . no C14D C13D H13D 108.00 . . . no C13A C14A H14B 110.00 . . . no C13A C14A H14A 109.00 . . . no H14A C14A H14C 109.00 . . . no C13A C14A H14C 109.00 . . . no H14A C14A H14B 109.00 . . . no H14B C14A H14C 109.00 . . . no C13D C14D H14D 109.00 . . . no H14E C14D H14F 110.00 . . . no C13D C14D H14F 109.00 . . . no H14D C14D H14E 110.00 . . . no C13D C14D H14E 109.00 . . . no H14D C14D H14F 109.00 . . . no C13A C15A H15B 109.00 . . . no C13A C15A H15C 109.00 . . . no C13A C15A H15A 109.00 . . . no H15A C15A H15B 110.00 . . . no H15A C15A H15C 110.00 . . . no H15B C15A H15C 109.00 . . . no C13D C15D H15D 110.00 . . . no C13D C15D H15E 110.00 . . . no C13D C15D H15F 110.00 . . . no H15D C15D H15F 109.00 . . . no H15E C15D H15F 109.00 . . . no H15D C15D H15E 109.00 . . . no N1 C19 H19 106.00 . . . no C20 C19 H19 106.00 . . . no C21 C19 H19 106.00 . . . no C19 C20 H20A 109.00 . . . no C19 C20 H20B 109.00 . . . no H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 110.00 . . . no C19 C20 H20C 109.00 . . . no C19 C21 H21B 109.00 . . . no C19 C21 H21C 109.00 . . . no C19 C21 H21A 109.00 . . . no H21B C21 H21C 109.00 . . . no H21A C21 H21C 110.00 . . . no H21A C21 H21B 109.00 . . . no C17 C22 H22B 110.00 . . . no C17 C22 H22C 110.00 . . . no H22A C22 H22C 109.00 . . . no H22B C22 H22C 109.00 . . . no H22A C22 H22B 109.00 . . . no C17 C22 H22A 109.00 . . . no C18 C23 H23C 109.00 . . . no H23A C23 H23B 109.00 . . . no H23A C23 H23C 109.00 . . . no H23B C23 H23C 109.00 . . . no C18 C23 H23A 109.00 . . . no C18 C23 H23B 109.00 . . . no N2 C24 H24 106.00 . . . no C26 C24 H24 106.00 . . . no C25 C24 H24 106.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no C24 C25 H25A 109.00 . . . no H25A C25 H25C 110.00 . . . no H25B C25 H25C 109.00 . . . no H25A C25 H25B 109.00 . . . no C24 C26 H26B 109.00 . . . no C24 C26 H26C 109.00 . . . no H26A C26 H26B 109.00 . . . no H26A C26 H26C 109.00 . . . no H26B C26 H26C 109.00 . . . no C24 C26 H26A 109.00 . . . no C29 C30 H30 119.00 . . . no C31 C30 H30 119.00 . . . no C30 C31 H31 121.00 . . . no C32 C31 H31 121.00 . . . no C31 C32 H32 119.00 . . . no C33 C32 H32 119.00 . . . no C29 C34 H34B 109.00 . . . no H34A C34 H34C 109.00 . . . no C29 C34 H34C 109.00 . . . no H34A C34 H34B 109.00 . . . no C29 C34 H34A 109.00 . . . no H34B C34 H34C 110.00 . . . no C33 C35 H35C 109.00 . . . no H35A C35 H35C 109.00 . . . no H35B C35 H35C 109.00 . . . no H35A C35 H35B 109.00 . . . no C33 C35 H35A 109.00 . . . no C33 C35 H35B 109.00 . . . no 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 C16 Al1 C1D C2D -110.6(8) . . . . no C16 Al1 C1D C6D 59.9(8) . . . . no C27 Al1 C1D C2D 121.0(8) . . . . no C27 Al1 C1D C6D -68.5(8) . . . . no C27 Al1 C1D C2D 23.8(10) 2_655 . . . no C27 Al1 C1D C6D -165.7(6) 2_655 . . . no C1D Al1 C16 N1 -122.2(4) . . . . no C1D Al1 C16 N2 44.7(4) . . . . no C27 Al1 C16 N1 5.2(3) . . . . no C27 Al1 C16 N2 172.2(2) . . . . no C27 Al1 C16 N1 103.6(3) 2_655 . . . no C27 Al1 C16 N2 -89.5(3) 2_655 . . . no C1D Al1 C27 N3 96.7(3) . . . . no C1D Al1 C27 Al1 -94.92(17) . . . 2_655 no C16 Al1 C27 N3 -22.6(3) . . . . no C16 Al1 C27 Al1 145.83(11) . . . 2_655 no C27 Al1 C27 N3 -143.2(3) 2_655 . . . no C27 Al1 C27 Al1 25.16(11) 2_655 . . 2_655 no C1D Al1 C27 Al1 91.4(4) . . 2_655 2_655 no C1D Al1 C27 N3 -103.7(5) . . 2_655 2_655 no C16 Al1 C27 Al1 -143.21(11) . . 2_655 2_655 no C16 Al1 C27 N3 21.8(4) . . 2_655 2_655 no C27 Al1 C27 Al1 -25.08(11) . . 2_655 2_655 no C27 Al1 C27 N3 139.9(3) . . 2_655 2_655 no C17 N1 C16 Al1 167.6(2) . . . . no C17 N1 C16 N2 -1.2(3) . . . . no C19 N1 C16 Al1 -15.8(4) . . . . no C19 N1 C16 N2 175.5(3) . . . . no C16 N1 C17 C18 1.2(4) . . . . no C16 N1 C17 C22 -176.6(3) . . . . no C19 N1 C17 C18 -175.3(3) . . . . no C19 N1 C17 C22 6.9(5) . . . . no C16 N1 C19 C20 -117.6(3) . . . . no C16 N1 C19 C21 114.4(3) . . . . no C17 N1 C19 C20 58.6(4) . . . . no C17 N1 C19 C21 -69.5(4) . . . . no C18 N2 C16 Al1 -169.0(2) . . . . no C18 N2 C16 N1 0.8(3) . . . . no C24 N2 C16 Al1 11.3(4) . . . . no C24 N2 C16 N1 -178.9(3) . . . . no C16 N2 C18 C17 -0.1(4) . . . . no C16 N2 C18 C23 179.6(3) . . . . no C24 N2 C18 C17 179.6(3) . . . . no C24 N2 C18 C23 -0.7(5) . . . . no C16 N2 C24 C25 114.6(3) . . . . no C16 N2 C24 C26 -116.8(3) . . . . no C18 N2 C24 C25 -65.0(4) . . . . no C18 N2 C24 C26 63.5(4) . . . . no C28 N3 C27 Al1 168.5(2) . . . . no C28 N3 C27 Al1 7.2(5) . . . 2_655 no C27 N3 C28 C29 -77.1(4) . . . . no C27 N3 C28 C33 113.6(4) . . . . no Al1 C1D C2D C3D 172.9(6) . . . . no Al1 C1D C2D C7D -10.4(12) . . . . no C6D C1D C2D C3D 2.1(12) . . . . no C6D C1D C2D C7D 178.9(7) . . . . no Al1 C1D C6D C5D -172.0(6) . . . . no Al1 C1D C6D C13D 3.8(12) . . . . no C2D C1D C6D C5D -0.5(13) . . . . no C2D C1D C6D C13D 175.2(7) . . . . no C1D C2D C3D C4D -3.6(10) . . . . no C7D C2D C3D C4D 179.5(6) . . . . no C1D C2D C7D C8D 121.7(7) . . . . no C1D C2D C7D C9D -115.3(7) . . . . no C3D C2D C7D C8D -61.4(6) . . . . no C3D C2D C7D C9D 61.7(7) . . . . no C2D C3D C4D C5D 3.0(9) . . . . no C2D C3D C4D C10D 178.0(5) . . . . no C3D C4D C5D C6D -1.3(9) . . . . no C10D C4D C5D C6D -176.4(6) . . . . no C3D C4D C10D C11D -94.6(6) . . . . no C3D C4D C10D C12D 141.9(6) . . . . no C5D C4D C10D C11D 80.2(6) . . . . no C5D C4D C10D C12D -43.4(7) . . . . no C4D C5D C6D C1D 0.1(11) . . . . no C4D C5D C6D C13D -175.8(6) . . . . no C1D C6D C13D C14D -113.2(8) . . . . no C1D C6D C13D C15D 123.9(8) . . . . no C5D C6D C13D C14D 62.8(7) . . . . no C5D C6D C13D C15D -60.2(8) . . . . no N1 C17 C18 N2 -0.6(4) . . . . no N1 C17 C18 C23 179.7(3) . . . . no C22 C17 C18 N2 177.1(3) . . . . no C22 C17 C18 C23 -2.7(6) . . . . no N3 C28 C29 C30 -171.0(3) . . . . no N3 C28 C29 C34 5.6(5) . . . . no C33 C28 C29 C30 -1.8(5) . . . . no C33 C28 C29 C34 174.7(3) . . . . no N3 C28 C33 C32 172.8(3) . . . . no N3 C28 C33 C35 -3.2(5) . . . . no C29 C28 C33 C32 3.4(5) . . . . no C29 C28 C33 C35 -172.6(3) . . . . no C28 C29 C30 C31 -1.0(6) . . . . no C34 C29 C30 C31 -177.6(4) . . . . no C29 C30 C31 C32 2.1(7) . . . . no C30 C31 C32 C33 -0.4(7) . . . . no C31 C32 C33 C28 -2.3(6) . . . . no C31 C32 C33 C35 173.6(4) . . . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C19 H19 N3 1.0000 2.2800 3.141(4) 144.00 . yes loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.240 0.750 198 61 ' ' 2 0.000 0.260 0.250 199 61 ' ' 3 1.000 0.740 0.750 198 61 ' ' 4 0.500 0.760 0.250 199 61 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ; The unit cell contains 1 disordered molecule of Hexane which were treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON. ; _shelx_res_file ; TITL WeeCa1_9_0ma_a.res in C2/c weeca1_9_0ma_sq.res created by SHELXL-2016/6 at 16:56:32 on 25-Oct-2019 CELL 0.71073 21.6994 15.8898 20.7765 90.000 90.177 90.000 ZERR 4.00 0.0018 0.0018 0.0021 0.000 0.008 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N AL UNIT 280 416 24 8 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.170 SIZE 0.267 0.285 0.342 L.S. 5 0 34 FMAP 2 PLAN 5 BOND $H ABIN HTAB CONF ACTA OMIT 2 0 0 ! affected by beamstop OMIT 0 0 2 ! affected by beamstop TWIN -1 0 -0.006 0 -1 0 0 0 1 WGHT 0.055400 32.209198 BASF 0.00375 FVAR 0.24160 0.42272 0.65490 AL1 4 0.544399 0.246191 0.303820 11.00000 0.01660 0.01742 = 0.01962 -0.00200 -0.00220 -0.00203 N1 3 0.642973 0.115061 0.354135 11.00000 0.01916 0.02417 = 0.02451 0.00654 -0.00412 -0.00110 N2 3 0.608115 0.193888 0.430133 11.00000 0.02711 0.03619 = 0.01878 0.00070 -0.00300 -0.00441 N3 3 0.591827 0.179556 0.178102 11.00000 0.01913 0.02509 = 0.02020 0.00115 0.00030 0.00153 PART 1 21.000 SIMU 0.001 C1D > C15D C1A > C15A DELU 0.1 C1D > C15D C1A > C15A SAME 0.001 C1D > C15D C1A > C15A C1A 1 0.573873 0.365451 0.323535 21.00000 0.02438 0.02065 = 0.03318 -0.00539 0.00011 -0.00448 C2A 1 0.538492 0.436042 0.343920 21.00000 0.02491 0.02126 = 0.03361 -0.00546 0.00085 -0.00435 C3A 1 0.567137 0.511742 0.361224 21.00000 0.02506 0.02143 = 0.03351 -0.00551 0.00113 -0.00455 AFIX 43 H3A 2 0.542615 0.555983 0.378172 21.00000 -1.20000 AFIX 0 C4A 1 0.629587 0.524351 0.354552 21.00000 0.02518 0.02164 = 0.03360 -0.00561 0.00124 -0.00483 C5A 1 0.663752 0.458986 0.329238 21.00000 0.02456 0.02097 = 0.03328 -0.00556 0.00066 -0.00486 AFIX 43 H5A 2 0.706537 0.467164 0.321968 21.00000 -1.20000 AFIX 0 C6A 1 0.637423 0.381159 0.313961 21.00000 0.02425 0.02026 = 0.03306 -0.00538 0.00003 -0.00498 C7A 1 0.468794 0.433093 0.350365 21.00000 0.02538 0.02150 = 0.03398 -0.00531 0.00142 -0.00405 AFIX 13 H7A 2 0.454497 0.377165 0.334068 21.00000 -1.20000 AFIX 0 C8A 1 0.448486 0.440922 0.421137 21.00000 0.02772 0.02343 = 0.03562 -0.00441 0.00276 -0.00274 AFIX 137 H8A 2 0.463399 0.494353 0.438861 21.00000 -1.50000 H8B 2 0.465746 0.394132 0.446081 21.00000 -1.50000 H8C 2 0.403402 0.439258 0.423467 21.00000 -1.50000 AFIX 0 C9A 1 0.437404 0.500873 0.310211 21.00000 0.02477 0.02209 = 0.03404 -0.00305 0.00301 -0.00410 AFIX 137 H9A 2 0.452956 0.498651 0.266010 21.00000 -1.50000 H9B 2 0.446258 0.556288 0.328766 21.00000 -1.50000 H9C 2 0.392786 0.491324 0.310002 21.00000 -1.50000 AFIX 0 C10A 1 0.662160 0.604533 0.376676 21.00000 0.02654 0.02302 = 0.03452 -0.00582 0.00171 -0.00488 AFIX 13 H10A 2 0.691585 0.621134 0.341972 21.00000 -1.20000 AFIX 0 C11A 1 0.619146 0.677282 0.387053 21.00000 0.02884 0.02459 = 0.03707 -0.00627 0.00241 -0.00378 AFIX 137 H11A 2 0.643120 0.729016 0.392832 21.00000 -1.50000 H11B 2 0.594258 0.667015 0.425542 21.00000 -1.50000 H11C 2 0.591989 0.683290 0.349558 21.00000 -1.50000 AFIX 0 C12A 1 0.700065 0.589626 0.438174 21.00000 0.02713 0.02577 = 0.03397 -0.00698 0.00212 -0.00562 AFIX 137 H12A 2 0.733730 0.550362 0.428961 21.00000 -1.50000 H12B 2 0.673460 0.565791 0.471561 21.00000 -1.50000 H12C 2 0.717192 0.643212 0.453240 21.00000 -1.50000 AFIX 0 C13A 1 0.680751 0.315131 0.285823 21.00000 0.02447 0.01964 = 0.03331 -0.00571 -0.00027 -0.00559 AFIX 13 H13A 2 0.655303 0.265515 0.272690 21.00000 -1.20000 AFIX 0 C14A 1 0.727217 0.285399 0.336098 21.00000 0.02416 0.02023 = 0.03436 -0.00721 -0.00164 -0.00586 AFIX 137 H14A 2 0.748939 0.235652 0.319962 21.00000 -1.50000 H14B 2 0.705576 0.271033 0.375944 21.00000 -1.50000 H14C 2 0.757004 0.330402 0.344705 21.00000 -1.50000 AFIX 0 C15A 1 0.715152 0.346096 0.226629 21.00000 0.02733 0.01969 = 0.03500 -0.00529 0.00080 -0.00709 AFIX 137 H15A 2 0.738210 0.299328 0.207584 21.00000 -1.50000 H15B 2 0.743826 0.390902 0.239123 21.00000 -1.50000 H15C 2 0.685567 0.367993 0.195075 21.00000 -1.50000 AFIX 0 PART 2 -21.000 C1D 1 0.570169 0.364476 0.328774 -21.00000 0.02435 0.02065 = 0.03313 -0.00536 0.00004 -0.00450 C2D 1 0.532729 0.424043 0.361677 -21.00000 0.02492 0.02128 = 0.03358 -0.00554 0.00093 -0.00439 C3D 1 0.557114 0.500732 0.383006 -21.00000 0.02502 0.02147 = 0.03345 -0.00563 0.00134 -0.00448 AFIX 43 H3D 2 0.530310 0.540351 0.402640 -21.00000 -1.20000 AFIX 0 C4D 1 0.618529 0.520875 0.376580 -21.00000 0.02521 0.02164 = 0.03341 -0.00565 0.00145 -0.00481 C5D 1 0.655636 0.463622 0.345138 -21.00000 0.02453 0.02102 = 0.03315 -0.00557 0.00083 -0.00493 AFIX 43 H5D 2 0.698000 0.476543 0.339319 -21.00000 -1.20000 AFIX 0 C6D 1 0.632876 0.387210 0.321572 -21.00000 0.02421 0.02022 = 0.03299 -0.00533 0.00001 -0.00489 C7D 1 0.464205 0.410861 0.372845 -21.00000 0.02557 0.02198 = 0.03472 -0.00608 0.00175 -0.00397 AFIX 13 H7D 2 0.452922 0.354083 0.355717 -21.00000 -1.20000 AFIX 0 C8D 1 0.448400 0.412672 0.445129 -21.00000 0.02876 0.02507 = 0.03767 -0.00599 0.00567 -0.00333 AFIX 137 H8D 2 0.461041 0.466803 0.463520 -21.00000 -1.50000 H8E 2 0.470234 0.366988 0.467203 -21.00000 -1.50000 H8F 2 0.403879 0.405378 0.450611 -21.00000 -1.50000 AFIX 0 C9D 1 0.425598 0.476145 0.337339 -21.00000 0.02704 0.02492 = 0.03726 -0.00590 0.00172 -0.00300 AFIX 137 H9D 2 0.434530 0.473376 0.291180 -21.00000 -1.50000 H9E 2 0.435648 0.532417 0.353575 -21.00000 -1.50000 H9F 2 0.381765 0.464662 0.344410 -21.00000 -1.50000 AFIX 0 C10D 1 0.644834 0.605679 0.397776 -21.00000 0.02596 0.02273 = 0.03402 -0.00584 0.00239 -0.00495 AFIX 13 H10D 2 0.616832 0.629025 0.431487 -21.00000 -1.20000 AFIX 0 C11D 1 0.647914 0.668771 0.343993 -21.00000 0.02935 0.02352 = 0.03678 -0.00530 0.00281 -0.00433 AFIX 137 H11D 2 0.678726 0.650719 0.312491 -21.00000 -1.50000 H11E 2 0.659505 0.723875 0.361416 -21.00000 -1.50000 H11F 2 0.607519 0.672859 0.323003 -21.00000 -1.50000 AFIX 0 C12D 1 0.709065 0.596071 0.428142 -21.00000 0.02719 0.02612 = 0.03352 -0.00642 0.00269 -0.00570 AFIX 137 H12D 2 0.738024 0.575456 0.395654 -21.00000 -1.50000 H12E 2 0.707060 0.555858 0.463837 -21.00000 -1.50000 H12F 2 0.723100 0.650770 0.444312 -21.00000 -1.50000 AFIX 0 C13D 1 0.680128 0.327474 0.292088 -21.00000 0.02441 0.01955 = 0.03322 -0.00576 -0.00030 -0.00577 AFIX 13 H13D 2 0.657711 0.276140 0.276945 -21.00000 -1.20000 AFIX 0 C14D 1 0.727489 0.299914 0.342175 -21.00000 0.02427 0.02045 = 0.03455 -0.00730 -0.00205 -0.00537 AFIX 137 H14D 2 0.755414 0.258431 0.323088 -21.00000 -1.50000 H14E 2 0.706279 0.274684 0.379010 -21.00000 -1.50000 H14F 2 0.751218 0.348909 0.356624 -21.00000 -1.50000 AFIX 0 C15D 1 0.713420 0.365309 0.234558 -21.00000 0.02776 0.01947 = 0.03507 -0.00601 0.00161 -0.00691 AFIX 137 H15D 2 0.744488 0.325523 0.218970 -21.00000 -1.50000 H15E 2 0.733588 0.417854 0.247518 -21.00000 -1.50000 H15F 2 0.683617 0.376907 0.200150 -21.00000 -1.50000 AFIX 0 PART 0 C16 1 0.600350 0.175279 0.366807 11.00000 0.02034 0.02388 = 0.02205 0.00158 -0.00388 -0.00687 C17 1 0.677946 0.097438 0.408875 11.00000 0.02524 0.03610 = 0.03016 0.01326 -0.00940 -0.00593 C18 1 0.655943 0.146238 0.456507 11.00000 0.02673 0.04876 = 0.02983 0.01300 -0.00955 -0.00923 C19 1 0.647473 0.072180 0.291151 11.00000 0.02076 0.02517 = 0.02740 0.00256 -0.00237 0.00316 AFIX 13 H19 2 0.613323 0.095157 0.263916 11.00000 -1.20000 AFIX 0 C20 1 0.635564 -0.021868 0.297486 11.00000 0.02809 0.02316 = 0.05465 -0.00058 -0.00422 0.00233 AFIX 137 H20A 2 0.631730 -0.046880 0.254545 11.00000 -1.50000 H20B 2 0.597325 -0.030987 0.321471 11.00000 -1.50000 H20C 2 0.669971 -0.048279 0.320522 11.00000 -1.50000 AFIX 0 C21 1 0.706986 0.091171 0.255584 11.00000 0.02603 0.02526 = 0.04018 0.00310 0.00407 0.00573 AFIX 137 H21A 2 0.705115 0.066568 0.212369 11.00000 -1.50000 H21B 2 0.741844 0.066947 0.279282 11.00000 -1.50000 H21C 2 0.712367 0.152242 0.252171 11.00000 -1.50000 AFIX 0 C22 1 0.731615 0.037278 0.411781 11.00000 0.02774 0.05215 = 0.04640 0.01532 -0.01205 0.00586 AFIX 137 H22A 2 0.716302 -0.020116 0.418247 11.00000 -1.50000 H22B 2 0.758767 0.052803 0.447642 11.00000 -1.50000 H22C 2 0.754658 0.040042 0.371344 11.00000 -1.50000 AFIX 0 C23 1 0.678262 0.149606 0.524656 11.00000 0.04486 0.08046 = 0.03199 0.00959 -0.01409 -0.00487 AFIX 137 H23A 2 0.712844 0.110570 0.530159 11.00000 -1.50000 H23B 2 0.644716 0.133535 0.553639 11.00000 -1.50000 H23C 2 0.691847 0.206918 0.534813 11.00000 -1.50000 AFIX 0 C24 1 0.569661 0.256317 0.464164 11.00000 0.03411 0.04884 = 0.02249 -0.00953 -0.00089 -0.00572 AFIX 13 H24 2 0.540246 0.279380 0.431486 11.00000 -1.20000 AFIX 0 C25 1 0.530535 0.215441 0.516043 11.00000 0.04030 0.07225 = 0.03030 -0.00671 0.00410 -0.00880 AFIX 137 H25A 2 0.507949 0.167728 0.497617 11.00000 -1.50000 H25B 2 0.501200 0.256718 0.532968 11.00000 -1.50000 H25C 2 0.557228 0.195522 0.550995 11.00000 -1.50000 AFIX 0 C26 1 0.607300 0.330891 0.488602 11.00000 0.04874 0.05631 = 0.04180 -0.02242 -0.00195 -0.01000 AFIX 137 H26A 2 0.631283 0.354629 0.453072 11.00000 -1.50000 H26B 2 0.635325 0.311994 0.522740 11.00000 -1.50000 H26C 2 0.579477 0.373964 0.505694 11.00000 -1.50000 AFIX 0 C27 1 0.547267 0.217451 0.207258 11.00000 0.01668 0.01594 = 0.02079 0.00184 0.00040 -0.00133 C28 1 0.590342 0.146900 0.114938 11.00000 0.01821 0.03751 = 0.02091 -0.00288 -0.00232 0.01004 C29 1 0.560253 0.070369 0.101687 11.00000 0.02607 0.03794 = 0.04229 -0.01475 -0.01088 0.01271 C30 1 0.567448 0.034840 0.041083 11.00000 0.04396 0.06470 = 0.05756 -0.03890 -0.01809 0.02283 AFIX 43 H30 2 0.547856 -0.017289 0.031933 11.00000 -1.20000 AFIX 0 C31 1 0.602083 0.072802 -0.006145 11.00000 0.05253 0.11853 = 0.04041 -0.04597 -0.01276 0.04175 AFIX 43 H31 2 0.605171 0.048298 -0.047718 11.00000 -1.20000 AFIX 0 C32 1 0.632116 0.146771 0.007891 11.00000 0.03597 0.11308 = 0.02489 -0.01117 0.00336 0.02445 AFIX 43 H32 2 0.656308 0.172873 -0.024494 11.00000 -1.20000 AFIX 0 C33 1 0.628114 0.184372 0.067954 11.00000 0.02463 0.06234 = 0.02278 -0.00028 0.00174 0.01474 C34 1 0.524259 0.025495 0.152469 11.00000 0.03364 0.02706 = 0.06330 -0.00759 -0.01113 0.00157 AFIX 137 H34A 2 0.508554 -0.027714 0.135101 11.00000 -1.50000 H34B 2 0.489613 0.060770 0.166059 11.00000 -1.50000 H34C 2 0.551023 0.014023 0.189522 11.00000 -1.50000 AFIX 0 C35 1 0.665644 0.259408 0.084966 11.00000 0.03262 0.06477 = 0.03383 0.01834 0.00966 0.00043 AFIX 137 H35A 2 0.685388 0.281577 0.046143 11.00000 -1.50000 H35B 2 0.697341 0.243419 0.116363 11.00000 -1.50000 H35C 2 0.638954 0.302715 0.103610 11.00000 -1.50000 REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa1_9_0ma_a.res in C2/c REM R1 = 0.0747 for 5490 Fo > 4sig(Fo) and 0.0884 for all 6569 data REM 510 parameters refined using 552 restraints END WGHT 0.0230 34.3990 REM Instructions for potential hydrogen bonds HTAB C19 N3 REM Highest difference peak 0.404, deepest hole -0.524, 1-sigma level 0.066 Q1 1 0.6522 0.6034 0.4146 11.00000 0.05 0.40 Q2 1 0.5000 -0.1844 0.2500 10.50000 0.05 0.33 Q3 1 0.5507 0.7877 0.2209 11.00000 0.05 0.32 Q4 1 0.5090 0.2344 0.1906 11.00000 0.05 0.30 Q5 1 0.6344 0.6669 0.3244 11.00000 0.05 0.29 ; _shelx_res_checksum 78654 _shelx_fab_file ; 1 1 0 -10.83 0.00 2 2 0 -85.58 0.00 3 3 0 35.57 0.00 4 4 0 -1.20 0.00 5 5 0 -8.33 0.00 6 6 0 2.97 0.00 7 7 0 -1.24 0.00 8 8 0 -0.46 0.00 9 9 0 0.45 0.00 10 10 0 0.59 0.00 11 11 0 -7.60 0.00 12 12 0 -0.49 0.00 13 13 0 3.05 0.00 14 14 0 -0.69 0.00 15 15 0 2.29 0.00 14 16 0 1.03 0.00 13 15 0 0.16 0.00 12 14 0 0.45 0.00 11 13 0 5.41 0.00 10 12 0 -0.97 0.00 9 11 0 -2.85 0.00 8 10 0 -1.62 0.00 7 9 0 2.77 0.00 6 8 0 2.34 0.00 5 7 0 -0.17 0.00 4 6 0 -2.68 0.00 3 5 0 -20.21 0.00 2 4 0 26.93 0.00 1 3 0 21.40 0.00 2 0 0 119.34 0.00 3 1 0 -21.07 0.00 4 2 0 10.21 0.00 5 3 0 10.28 0.00 6 4 0 -10.42 0.00 7 5 0 -0.32 0.00 8 6 0 5.65 0.00 9 7 0 3.79 0.00 10 8 0 -0.64 0.00 11 9 0 6.48 0.00 12 10 0 1.95 0.00 13 11 0 -6.10 0.00 14 12 0 -1.39 0.00 15 13 0 -2.57 0.00 16 14 0 1.11 0.00 12 16 0 -0.64 0.00 11 15 0 -0.53 0.00 10 14 0 -0.80 0.00 9 13 0 2.69 0.00 8 12 0 2.04 0.00 7 11 0 -2.68 0.00 6 10 0 -3.83 0.00 5 9 0 5.41 0.00 4 8 0 2.57 0.00 3 7 0 9.57 0.00 2 6 0 4.62 0.00 1 5 0 -19.07 0.00 0 4 0 42.83 0.00 4 0 0 -15.39 0.00 5 1 0 -4.21 0.00 6 2 0 6.74 0.00 7 3 0 -4.19 0.00 8 4 0 -6.04 0.00 9 5 0 -7.83 0.00 10 6 0 3.07 0.00 11 7 0 -0.05 0.00 12 8 0 -3.70 0.00 13 9 0 7.31 0.00 14 10 0 4.55 0.00 15 11 0 -0.71 0.00 16 12 0 -3.80 0.00 17 13 0 -1.93 0.00 11 17 0 -2.10 0.00 10 16 0 0.96 0.00 9 15 0 -1.41 0.00 8 14 0 -4.87 0.00 7 13 0 4.35 0.00 6 12 0 6.16 0.00 5 11 0 -7.36 0.00 4 10 0 -1.98 0.00 3 9 0 -3.04 0.00 2 8 0 -12.00 0.00 1 7 0 16.06 0.00 0 6 0 14.07 0.00 6 0 0 -0.43 0.00 7 1 0 3.92 0.00 8 2 0 0.76 0.00 9 3 0 9.97 0.00 10 4 0 -6.35 0.00 11 5 0 -9.71 0.00 12 6 0 4.57 0.00 13 7 0 -7.44 0.00 14 8 0 -9.35 0.00 15 9 0 3.52 0.00 16 10 0 6.35 0.00 17 11 0 0.37 0.00 18 12 0 -5.26 0.00 19 13 0 0.18 0.00 9 17 0 0.14 0.00 8 16 0 4.25 0.00 7 15 0 -3.50 0.00 6 14 0 -6.87 0.00 5 13 0 8.13 0.00 4 12 0 2.11 0.00 3 11 0 -4.38 0.00 2 10 0 10.85 0.00 1 9 0 -12.55 0.00 0 8 0 -24.33 0.00 8 0 0 2.44 0.00 9 1 0 -5.15 0.00 10 2 0 12.42 0.00 11 3 0 13.09 0.00 12 4 0 -7.41 0.00 13 5 0 3.39 0.00 14 6 0 10.80 0.00 15 7 0 -6.19 0.00 16 8 0 -7.83 0.00 17 9 0 1.34 0.00 18 10 0 4.31 0.00 19 11 0 0.85 0.00 20 12 0 -4.27 0.00 8 18 0 -0.43 0.00 7 17 0 1.33 0.00 6 16 0 4.68 0.00 5 15 0 -3.51 0.00 4 14 0 -3.48 0.00 3 13 0 5.07 0.00 2 12 0 -5.55 0.00 1 11 0 6.75 0.00 0 10 0 20.83 0.00 10 0 0 -16.57 0.00 11 1 0 -5.89 0.00 12 2 0 12.63 0.00 13 3 0 2.55 0.00 14 4 0 -6.69 0.00 15 5 0 8.61 0.00 16 6 0 8.23 0.00 17 7 0 -0.36 0.00 18 8 0 -2.36 0.00 19 9 0 -2.34 0.00 20 10 0 1.98 0.00 21 11 0 1.47 0.00 6 18 0 -1.86 0.00 5 17 0 -0.63 0.00 4 16 0 3.96 0.00 3 15 0 -1.13 0.00 2 14 0 -0.24 0.00 1 13 0 -2.34 0.00 0 12 0 -8.24 0.00 12 0 0 -15.39 0.00 13 1 0 -2.40 0.00 14 2 0 3.86 0.00 15 3 0 -6.43 0.00 16 4 0 -3.69 0.00 17 5 0 -0.23 0.00 18 6 0 0.55 0.00 19 7 0 2.37 0.00 20 8 0 -0.28 0.00 21 9 0 -3.21 0.00 22 10 0 0.16 0.00 4 18 0 -2.96 0.00 3 17 0 -1.13 0.00 2 16 0 3.84 0.00 1 15 0 1.22 0.00 0 14 0 -0.14 0.00 14 0 0 -3.97 0.00 15 1 0 1.90 0.00 16 2 0 -5.38 0.00 17 3 0 -1.18 0.00 18 4 0 1.50 0.00 19 5 0 -3.17 0.00 20 6 0 -1.53 0.00 21 7 0 2.19 0.00 22 8 0 2.01 0.00 23 9 0 -0.98 0.00 3 19 0 0.51 0.00 2 18 0 -4.11 0.00 1 17 0 -1.44 0.00 0 16 0 3.93 0.00 16 0 0 10.14 0.00 17 1 0 1.06 0.00 18 2 0 -4.68 0.00 19 3 0 5.50 0.00 20 4 0 3.57 0.00 21 5 0 -0.01 0.00 22 6 0 -2.84 0.00 23 7 0 1.48 0.00 1 19 0 1.20 0.00 0 18 0 -4.93 0.00 18 0 0 6.46 0.00 19 1 0 -3.20 0.00 20 2 0 -2.61 0.00 21 3 0 0.49 0.00 22 4 0 2.45 0.00 23 5 0 0.43 0.00 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0.00 -9 5 23 -0.60 0.00 9 5 23 -1.76 0.00 11 5 23 -1.26 0.00 13 5 23 0.44 0.00 -12 6 23 -0.60 0.00 -10 6 23 -1.65 0.00 -8 6 23 -3.22 0.00 8 6 23 -0.46 0.00 10 6 23 0.05 0.00 12 6 23 -0.74 0.00 -11 7 23 -0.31 0.00 -9 7 23 -1.07 0.00 -7 7 23 0.03 0.00 -5 7 23 -0.44 0.00 5 7 23 -0.18 0.00 7 7 23 0.26 0.00 9 7 23 1.33 0.00 11 7 23 0.26 0.00 -10 8 23 1.44 0.00 -8 8 23 1.65 0.00 -6 8 23 1.40 0.00 -4 8 23 1.74 0.00 -2 8 23 -0.11 0.00 0 8 23 -3.00 0.00 2 8 23 -1.19 0.00 4 8 23 1.41 0.00 6 8 23 1.14 0.00 8 8 23 0.56 0.00 10 8 23 0.29 0.00 -7 9 23 0.11 0.00 -5 9 23 -1.27 0.00 -3 9 23 0.02 0.00 -1 9 23 0.44 0.00 1 9 23 -0.51 0.00 3 9 23 -0.43 0.00 5 9 23 0.07 0.00 7 9 23 -0.83 0.00 -6 10 23 0.81 0.00 -4 10 23 0.21 0.00 -2 10 23 0.08 0.00 0 10 23 1.51 0.00 2 10 23 0.50 0.00 4 10 23 -0.15 0.00 6 10 23 0.91 0.00 -1 11 23 -0.41 0.00 1 11 23 -0.21 0.00 -12 0 24 -0.50 0.00 -10 0 24 -1.18 0.00 -8 0 24 -1.46 0.00 8 0 24 -2.23 0.00 10 0 24 -2.52 0.00 12 0 24 -0.66 0.00 -13 1 24 0.34 0.00 -11 1 24 0.35 0.00 -9 1 24 0.09 0.00 9 1 24 0.23 0.00 11 1 24 0.12 0.00 13 1 24 0.39 0.00 -12 2 24 -0.03 0.00 -10 2 24 0.91 0.00 -8 2 24 2.04 0.00 8 2 24 2.18 0.00 10 2 24 2.54 0.00 12 2 24 0.73 0.00 -11 3 24 -0.93 0.00 -9 3 24 -0.02 0.00 -7 3 24 4.86 0.00 7 3 24 -0.82 0.00 9 3 24 -0.40 0.00 11 3 24 -0.16 0.00 -12 4 24 0.38 0.00 -10 4 24 0.05 0.00 -8 4 24 -1.77 0.00 -6 4 24 -0.06 0.00 6 4 24 0.92 0.00 8 4 24 -1.00 0.00 10 4 24 -1.60 0.00 12 4 24 -0.73 0.00 -11 5 24 0.26 0.00 -9 5 24 -1.07 0.00 -7 5 24 -2.92 0.00 -5 5 24 -4.30 0.00 3 5 24 0.41 0.00 5 5 24 -0.90 0.00 7 5 24 -0.65 0.00 9 5 24 -0.01 0.00 11 5 24 -0.06 0.00 -10 6 24 -0.66 0.00 -8 6 24 0.09 0.00 -6 6 24 -0.17 0.00 -4 6 24 -2.31 0.00 -2 6 24 -2.48 0.00 0 6 24 -1.42 0.00 2 6 24 -0.78 0.00 4 6 24 -0.41 0.00 6 6 24 -0.47 0.00 8 6 24 -0.02 0.00 10 6 24 0.55 0.00 -9 7 24 1.72 0.00 -7 7 24 1.24 0.00 -5 7 24 1.27 0.00 -3 7 24 1.53 0.00 -1 7 24 -1.51 0.00 1 7 24 -3.24 0.00 3 7 24 -0.74 0.00 5 7 24 1.36 0.00 7 7 24 1.44 0.00 9 7 24 0.32 0.00 -6 8 24 0.00 0.00 -4 8 24 0.69 0.00 -2 8 24 1.40 0.00 0 8 24 0.30 0.00 2 8 24 -0.53 0.00 4 8 24 -0.31 0.00 6 8 24 0.33 0.00 -5 9 24 0.27 0.00 -3 9 24 -0.71 0.00 -1 9 24 0.10 0.00 1 9 24 1.46 0.00 3 9 24 0.36 0.00 -11 1 25 0.28 0.00 -9 1 25 0.54 0.00 -7 1 25 0.77 0.00 -5 1 25 -0.06 0.00 -3 1 25 -0.24 0.00 -1 1 25 1.28 0.00 1 1 25 0.95 0.00 3 1 25 -1.08 0.00 5 1 25 -1.61 0.00 7 1 25 -0.36 0.00 9 1 25 1.56 0.00 -10 2 25 -0.70 0.00 -8 2 25 0.09 0.00 -6 2 25 4.71 0.00 -4 2 25 5.47 0.00 -2 2 25 1.06 0.00 0 2 25 -1.19 0.00 2 2 25 -0.05 0.00 4 2 25 0.90 0.00 6 2 25 -0.46 0.00 8 2 25 -1.13 0.00 10 2 25 -0.01 0.00 -9 3 25 -0.73 0.00 -7 3 25 -1.52 0.00 -5 3 25 -0.11 0.00 -3 3 25 -0.05 0.00 -1 3 25 -0.83 0.00 1 3 25 -0.98 0.00 3 3 25 0.01 0.00 5 3 25 1.31 0.00 7 3 25 0.20 0.00 9 3 25 -1.42 0.00 -8 4 25 -0.18 0.00 -6 4 25 -3.26 0.00 -4 4 25 -4.11 0.00 -2 4 25 0.58 0.00 0 4 25 4.25 0.00 2 4 25 1.99 0.00 4 4 25 -0.23 0.00 6 4 25 0.45 0.00 8 4 25 0.37 0.00 -7 5 25 1.00 0.00 -5 5 25 -0.71 0.00 -3 5 25 -1.89 0.00 -1 5 25 -1.11 0.00 1 5 25 -0.47 0.00 3 5 25 -0.68 0.00 5 5 25 -0.82 0.00 7 5 25 -0.20 0.00 -6 6 25 0.58 0.00 -4 6 25 1.14 0.00 -2 6 25 -0.02 0.00 0 6 25 -3.09 0.00 2 6 25 -2.52 0.00 4 6 25 -0.43 0.00 6 6 25 0.58 0.00 -5 7 25 0.65 0.00 -3 7 25 2.09 0.00 -1 7 25 1.40 0.00 1 7 25 0.38 0.00 3 7 25 0.26 0.00 5 7 25 0.13 0.00 0 8 25 0.40 0.00 -8 0 26 -0.27 0.00 -6 0 26 0.14 0.00 -4 0 26 0.45 0.00 -2 0 26 0.42 0.00 0 0 26 0.28 0.00 2 0 26 -0.50 0.00 4 0 26 -0.61 0.00 6 0 26 -0.70 0.00 8 0 26 -0.59 0.00 -7 1 26 0.38 0.00 -5 1 26 2.58 0.00 -3 1 26 2.29 0.00 -1 1 26 0.50 0.00 1 1 26 -0.19 0.00 3 1 26 0.38 0.00 5 1 26 0.51 0.00 7 1 26 -0.52 0.00 -6 2 26 -0.62 0.00 -4 2 26 -0.64 0.00 -2 2 26 -0.74 0.00 0 2 26 -0.69 0.00 2 2 26 -0.59 0.00 4 2 26 0.12 0.00 6 2 26 0.84 0.00 -7 3 26 -0.11 0.00 -5 3 26 -3.64 0.00 -3 3 26 -3.23 0.00 -1 3 26 0.79 0.00 1 3 26 2.20 0.00 3 3 26 0.12 0.00 5 3 26 -0.34 0.00 7 3 26 1.01 0.00 -6 4 26 0.76 0.00 -4 4 26 -0.29 0.00 -2 4 26 -0.34 0.00 0 4 26 0.21 0.00 2 4 26 0.58 0.00 4 4 26 -0.44 0.00 6 4 26 -0.83 0.00 -3 5 26 1.03 0.00 -1 5 26 -1.62 0.00 1 5 26 -3.03 0.00 3 5 26 -1.07 0.00 0 6 26 0.47 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 270519) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.240 0.750 198 61 ' ' 2 0.000 0.260 0.250 199 61 ' ' 3 1.000 0.740 0.750 198 61 ' ' 4 0.500 0.760 0.250 199 61 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 2 0 2.564 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL WeeCa1_9_0ma_a.res in C2/c CELL 21.6994 15.8898 20.7770 90.00 90.18 90.00 SPGR C2/c # Solvent Accessible Volume = 797 # Electrons Found in S.A.V. = 242 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 1.000 0.312 0.247 ! 5.07 eA-3 C102 0.452 0.223 0.782 ! 4.48 eA-3 C103 0.937 0.204 0.295 ! 3.94 eA-3 C104 0.602 0.218 0.687 ! 3.86 eA-3 C105 0.131 0.187 0.184 ! 3.09 eA-3 Q106 0.576 0.168 0.769 ! 0.78 eA-3 C107 1.000 0.375 0.250 ! 0.77 eA-3 Q108 0.609 0.181 0.736 ! 0.73 eA-3 C109 0.471 0.137 0.783 ! 0.71 eA-3 C110 0.009 0.208 0.215 ! 0.64 eA-3 Q111 0.492 0.215 0.847 ! 0.63 eA-3 ) ; _shelx_fab_checksum 82266 #===END ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_weeca16_0m _database_code_depnum_ccdc_archive 'CCDC 1989169' loop_ _audit_author_name _audit_author_address 'Franziska Hanusch' ;TU Munich Germany ; _audit_update_record ; 2020-03-09 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H90 Al2 N4' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C54 H90 Al2 N4' _chemical_formula_iupac ? _chemical_formula_weight 849.26 _chemical_compound_source 'see text' 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' Al Al 0.0645 0.0514 ' 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' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 12.4062(10) _cell_length_b 18.1378(16) _cell_length_c 24.620(2) _cell_angle_alpha 90 _cell_angle_beta 101.846(3) _cell_angle_gamma 90 _cell_volume 5422.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 9773 _cell_measurement_theta_min 2.4012 _cell_measurement_theta_max 25.3407 _cell_special_details ; ; _exptl_crystal_description fragment _exptl_crystal_colour 'clear yellow' _exptl_crystal_size_max 0.338 _exptl_crystal_size_mid 0.285 _exptl_crystal_size_min 0.211 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.040 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1872 _exptl_absorpt_coefficient_mu 0.090 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_absorpt_correction_T_min 0.6590 _exptl_absorpt_correction_T_max 0.7452 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; Diffractometer operator F. Hanusch scanspeed 15 s per frame dx 50 mm 1110 frames measured in 6 data sets phi-scans with delta_phi = 0.5 omega-scans with delta_omega = 0.5 ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'IMS microsource' _diffrn_radiation_monochromator 'Helios optic' _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Bruker Photon CMOS ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_detector ' CMOS plate ' _diffrn_detector_area_resol_mean 16 # number of measured reflections (redundant set) _diffrn_reflns_number 73016 _diffrn_reflns_av_R_equivalents 0.0693 _diffrn_reflns_av_unetI/netI 0.0401 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 25.34 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 9874 # number of observed reflections (> n sig(I)) _reflns_number_gt 7057 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX III Control Software (Bruker, 2016)' _computing_cell_refinement 'SAINT (Bruker, 2017)' _computing_data_reduction 'SAINT (Bruker, 2017)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)' _computing_molecular_graphics 'PLATON (Spek, 2011)' _computing_publication_material 'PLATON (Spek, 2011), enCIFer (Allen, 2014)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0928P)^2^+5.7739P] WHERE P=(FO^2^+2FC^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H-atom parameters # refxyz - refined H-atom coordinates only # refU - refined H-atom U only # noref - no refinement of H-atom parameters # constr - H-atom parameters constrained # hetero - H-atom parameters constrained for H on C, # all H-atom parameters refined for H on # heteroatoms # heteroxyz - H-atom parameters constrained for H on C, # refined H-atom coordinates only for H # on heteroatoms # heteroU - H-atom parameters constrained for H on C, # refined H-atom U's only for H on # heteroatoms # heteronoref - H-atom parameters constrained for H on C, # no refinement of H-atom parameters for # H on heteroatoms # hetero-mixed - H-atom parameters constrained for H on C # and some heteroatoms, all H-atom # parameters refined for H on remaining # heteroatoms. # heteroxyz-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # coordinates only for H on remaining # heteroatoms. # heteroU-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # U's only for H on remaining heteroatoms # heteronoref-mixed - H-atom parameters constrained for H on C # and some heteroatoms, no refinement of # H-atom parameters for H on remaining # heteroatoms # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 9874 _refine_ls_number_parameters 581 _refine_ls_number_restraints 4 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0949 _refine_ls_R_factor_gt 0.0645 _refine_ls_wR_factor_ref 0.1923 _refine_ls_wR_factor_gt 0.1672 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.218 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.057 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al Uani 0.40063(7) 0.24678(5) 0.36926(3) 1.000 0.0299(3) d . . . Al2 Al Uani 0.60051(7) 0.25537(4) 0.35219(3) 1.000 0.0289(3) d . . . N1 N Uani 0.2979(2) 0.19767(13) 0.46520(9) 1.000 0.0346(8) d . . . N2 N Uani 0.42595(19) 0.27517(12) 0.49704(8) 1.000 0.0272(7) d . . . N3 N Uani 0.70848(19) 0.26103(12) 0.25158(9) 1.000 0.0312(7) d . . . N4 N Uani 0.59071(18) 0.34970(12) 0.24292(9) 1.000 0.0287(7) d . . . C1 C Uani 0.2641(2) 0.28721(14) 0.31601(10) 1.000 0.0262(8) d . . . C2 C Uani 0.2252(2) 0.35935(15) 0.32199(10) 1.000 0.0299(8) d . . . C3 C Uani 0.1465(2) 0.39277(15) 0.28088(11) 1.000 0.0320(9) d . . . C4 C Uani 0.1018(2) 0.35666(15) 0.23152(11) 1.000 0.0301(8) d . . . C5 C Uani 0.1366(2) 0.28492(15) 0.22579(11) 1.000 0.0284(8) d . . . C6 C Uani 0.2154(2) 0.25012(14) 0.26642(10) 1.000 0.0272(8) d . . . C7 C Uani 0.2693(3) 0.40355(15) 0.37477(11) 1.000 0.0368(10) d . . . C8 C Uani 0.1794(4) 0.4184(3) 0.40609(18) 1.000 0.091(2) d . . . C9 C Uani 0.3230(4) 0.4753(2) 0.36365(14) 1.000 0.0644(14) d . . . C10 C Uani 0.0215(2) 0.39410(16) 0.18505(12) 1.000 0.0367(9) d . . . C11 C Uani -0.0716(3) 0.4328(2) 0.20549(15) 1.000 0.0528(12) d . . . C12 C Uani 0.0806(3) 0.4479(2) 0.15354(14) 1.000 0.0517(11) d . . . C13 C Uani 0.2474(2) 0.17115(15) 0.25558(11) 1.000 0.0328(9) d . . . C14 C Uani 0.1535(3) 0.11749(17) 0.25634(13) 1.000 0.0454(10) d . . . C15 C Uani 0.2883(3) 0.16435(18) 0.20141(13) 1.000 0.0461(10) d . . . C16 C Uani 0.3699(2) 0.24492(14) 0.44915(10) 1.000 0.0271(8) d . . . C17 C Uani 0.3090(3) 0.19886(19) 0.52297(12) 1.000 0.0448(11) d . . . C18 C Uani 0.3897(3) 0.24631(17) 0.54237(11) 1.000 0.0374(10) d . . . C19 C Uani 0.2200(3) 0.15313(18) 0.42490(13) 1.000 0.0443(10) d . . . C20 C Uani 0.1018(3) 0.1776(3) 0.42186(18) 1.000 0.0748(16) d . . . C21 C Uani 0.2361(4) 0.0715(2) 0.43535(17) 1.000 0.0674(14) d . . . C22 C Uani 0.2407(4) 0.1541(3) 0.55538(15) 1.000 0.0738(15) d . . . C23 C Uani 0.4346(3) 0.2682(2) 0.60174(12) 1.000 0.0613(15) d . . . C24 C Uani 0.5084(3) 0.33315(18) 0.49745(12) 1.000 0.0423(10) d . . . C25 C Uani 0.4668(4) 0.4064(2) 0.51284(16) 1.000 0.0674(14) d . . . C26 C Uani 0.6197(3) 0.3158(2) 0.53317(14) 1.000 0.0599(13) d . . . C27 C Uani 0.7381(2) 0.27168(15) 0.41304(10) 1.000 0.0277(8) d . . . C28 C Uani 0.7843(2) 0.21667(15) 0.45204(11) 1.000 0.0321(9) d . . . C29 C Uani 0.8697(3) 0.23324(16) 0.49692(11) 1.000 0.0364(9) d . . . C30 C Uani 0.9144(2) 0.30269(17) 0.50594(11) 1.000 0.0362(9) d . . . C31 C Uani 0.8716(2) 0.35712(16) 0.46777(11) 1.000 0.0352(9) d . . . C32 C Uani 0.7857(2) 0.34311(15) 0.42277(10) 1.000 0.0293(8) d . . . C33 C Uani 0.7408(3) 0.13793(16) 0.44661(12) 1.000 0.0397(10) d . . . C34 C Uani 0.8258(3) 0.08442(19) 0.43268(17) 1.000 0.0612(13) d . . . C35 C Uani 0.6998(4) 0.1115(2) 0.49779(15) 1.000 0.0636(14) d . . . C36 C Uani 1.0048(3) 0.32054(19) 0.55591(13) 1.000 0.0474(11) d . . . C37 C Uani 0.9639(3) 0.3742(2) 0.59442(13) 1.000 0.0606(15) d . . . C38 C Uani 1.1074(3) 0.3495(2) 0.53879(15) 1.000 0.0615(14) d . . . C39 C Uani 0.7436(2) 0.40768(15) 0.38478(11) 1.000 0.0331(9) d . . . C40 C Uani 0.6969(3) 0.46927(17) 0.41549(13) 1.000 0.0478(10) d . . . C41 C Uani 0.8320(3) 0.4372(2) 0.35606(15) 1.000 0.0535(12) d . . . C42 C Uani 0.6360(2) 0.29469(14) 0.27790(10) 1.000 0.0275(8) d . . . C43 C Uani 0.7091(2) 0.29486(17) 0.20075(11) 1.000 0.0351(9) d . . . C44 C Uani 0.6358(2) 0.35032(17) 0.19522(11) 1.000 0.0365(9) d . . . C45 C Uani 0.7766(3) 0.19792(17) 0.27655(13) 1.000 0.0444(11) d . . . C46 C Uani 0.7568(4) 0.1305(2) 0.23938(18) 1.000 0.0788(18) d . . . C47 C Uani 0.8964(3) 0.2190(3) 0.29407(18) 1.000 0.0733(16) d . . . C48 C Uani 0.7797(3) 0.2707(2) 0.16108(13) 1.000 0.0493(11) d . . . C49 C Uani 0.6059(3) 0.4044(2) 0.14834(14) 1.000 0.0578(13) d . . . C50 C Uani 0.5055(2) 0.39956(15) 0.25614(11) 1.000 0.0324(9) d . . . C51 C Uani 0.3958(2) 0.38948(19) 0.21645(13) 1.000 0.0423(10) d . . . C52 C Uani 0.5431(3) 0.47966(17) 0.26063(14) 1.000 0.0443(11) d . . . C53 C Uani 0.4562(3) 0.14079(16) 0.36499(12) 1.000 0.0351(9) d D . . C54 C Uani 0.5459(3) 0.15160(16) 0.32932(12) 1.000 0.0359(9) d D . . H3 H Uiso 0.12279 0.44141 0.28667 1.000 0.0380 c RU . . H5 H Uiso 0.10567 0.25842 0.19300 1.000 0.0340 c RU . . H7 H Uiso 0.32654 0.37279 0.39911 1.000 0.0440 c RU . . H8A H Uiso 0.12233 0.44901 0.38334 1.000 0.1360 c RU . . H8B H Uiso 0.21031 0.44433 0.44072 1.000 0.1360 c RU . . H8C H Uiso 0.14709 0.37161 0.41462 1.000 0.1360 c RU . . H9A H Uiso 0.38305 0.46508 0.34431 1.000 0.0970 c RU . . H9B H Uiso 0.35263 0.50006 0.39892 1.000 0.0970 c RU . . H9C H Uiso 0.26831 0.50709 0.34051 1.000 0.0970 c RU . . H10 H Uiso -0.01228 0.35493 0.15833 1.000 0.0440 c RU . . H11A H Uiso -0.12619 0.45060 0.17360 1.000 0.0790 c RU . . H11B H Uiso -0.04190 0.47462 0.22905 1.000 0.0790 c RU . . H11C H Uiso -0.10676 0.39807 0.22695 1.000 0.0790 c RU . . H12A H Uiso 0.14035 0.42223 0.14080 1.000 0.0780 c RU . . H12B H Uiso 0.11110 0.48859 0.17811 1.000 0.0780 c RU . . H12C H Uiso 0.02823 0.46741 0.12146 1.000 0.0780 c RU . . H13 H Uiso 0.30971 0.15685 0.28642 1.000 0.0390 c RU . . H14A H Uiso 0.09093 0.13004 0.22651 1.000 0.0680 c RU . . H14B H Uiso 0.13112 0.12065 0.29219 1.000 0.0680 c RU . . H14C H Uiso 0.17809 0.06719 0.25081 1.000 0.0680 c RU . . H15A H Uiso 0.30702 0.11282 0.19572 1.000 0.0690 c RU . . H15B H Uiso 0.35376 0.19524 0.20330 1.000 0.0690 c RU . . H15C H Uiso 0.23033 0.18061 0.17044 1.000 0.0690 c RU . . H19 H Uiso 0.23702 0.16299 0.38759 1.000 0.0530 c RU . . H20A H Uiso 0.09336 0.22900 0.40935 1.000 0.1120 c RU . . H20B H Uiso 0.08377 0.17351 0.45868 1.000 0.1120 c RU . . H20C H Uiso 0.05202 0.14621 0.39560 1.000 0.1120 c RU . . H21A H Uiso 0.18933 0.04402 0.40517 1.000 0.1010 c RU . . H21B H Uiso 0.21588 0.05881 0.47065 1.000 0.1010 c RU . . H21C H Uiso 0.31343 0.05876 0.43703 1.000 0.1010 c RU . . H22A H Uiso 0.16247 0.15948 0.53833 1.000 0.1110 c RU . . H22B H Uiso 0.25373 0.17182 0.59378 1.000 0.1110 c RU . . H22C H Uiso 0.26168 0.10204 0.55502 1.000 0.1110 c RU . . H23A H Uiso 0.51242 0.25436 0.61213 1.000 0.0910 c RU . . H23B H Uiso 0.39307 0.24294 0.62605 1.000 0.0910 c RU . . H23C H Uiso 0.42735 0.32169 0.60564 1.000 0.0910 c RU . . H24 H Uiso 0.51944 0.33789 0.45850 1.000 0.0510 c RU . . H25A H Uiso 0.52195 0.44448 0.51110 1.000 0.1010 c RU . . H25B H Uiso 0.45308 0.40383 0.55061 1.000 0.1010 c RU . . H25C H Uiso 0.39810 0.41859 0.48685 1.000 0.1010 c RU . . H26A H Uiso 0.63880 0.26441 0.52742 1.000 0.0890 c RU . . H26B H Uiso 0.61713 0.32343 0.57230 1.000 0.0890 c RU . . H26C H Uiso 0.67531 0.34846 0.52298 1.000 0.0890 c RU . . H29 H Uiso 0.89793 0.19501 0.52224 1.000 0.0440 c RU . . H31 H Uiso 0.90192 0.40537 0.47252 1.000 0.0420 c RU . . H33 H Uiso 0.67626 0.13716 0.41471 1.000 0.0480 c RU . . H34A H Uiso 0.79323 0.03515 0.42646 1.000 0.0920 c RU . . H34B H Uiso 0.88972 0.08263 0.46359 1.000 0.0920 c RU . . H34C H Uiso 0.84929 0.10106 0.39905 1.000 0.0920 c RU . . H35A H Uiso 0.64230 0.14494 0.50503 1.000 0.0960 c RU . . H35B H Uiso 0.76123 0.11099 0.52996 1.000 0.0960 c RU . . H35C H Uiso 0.66953 0.06162 0.49119 1.000 0.0960 c RU . . H36 H Uiso 1.02497 0.27367 0.57692 1.000 0.0570 c RU . . H37A H Uiso 0.94295 0.42072 0.57481 1.000 0.0910 c RU . . H37B H Uiso 1.02260 0.38346 0.62696 1.000 0.0910 c RU . . H37C H Uiso 0.89984 0.35318 0.60637 1.000 0.0910 c RU . . H38A H Uiso 1.13461 0.31264 0.51576 1.000 0.0930 c RU . . H38B H Uiso 1.16424 0.35939 0.57198 1.000 0.0930 c RU . . H38C H Uiso 1.08982 0.39516 0.51755 1.000 0.0930 c RU . . H39 H Uiso 0.68205 0.38887 0.35526 1.000 0.0400 c RU . . H40A H Uiso 0.66949 0.50921 0.38950 1.000 0.0720 c RU . . H40B H Uiso 0.75493 0.48825 0.44537 1.000 0.0720 c RU . . H40C H Uiso 0.63632 0.44986 0.43130 1.000 0.0720 c RU . . H41A H Uiso 0.85707 0.39760 0.33453 1.000 0.0800 c RU . . H41B H Uiso 0.89435 0.45535 0.38397 1.000 0.0800 c RU . . H41C H Uiso 0.80168 0.47760 0.33116 1.000 0.0800 c RU . . H45 H Uiso 0.75096 0.18483 0.31127 1.000 0.0530 c RU . . H46A H Uiso 0.67744 0.12193 0.22772 1.000 0.1180 c RU . . H46B H Uiso 0.79154 0.08742 0.25982 1.000 0.1180 c RU . . H46C H Uiso 0.78868 0.13860 0.20659 1.000 0.1180 c RU . . H47A H Uiso 0.92394 0.23577 0.26160 1.000 0.1100 c RU . . H47B H Uiso 0.93905 0.17608 0.31045 1.000 0.1100 c RU . . H47C H Uiso 0.90401 0.25877 0.32152 1.000 0.1100 c RU . . H48A H Uiso 0.75584 0.22189 0.14626 1.000 0.0740 c RU . . H48B H Uiso 0.85680 0.26839 0.18064 1.000 0.0740 c RU . . H48C H Uiso 0.77232 0.30616 0.13049 1.000 0.0740 c RU . . H49A H Uiso 0.64426 0.39129 0.11865 1.000 0.0870 c RU . . H49B H Uiso 0.62767 0.45412 0.16183 1.000 0.0870 c RU . . H49C H Uiso 0.52616 0.40302 0.13397 1.000 0.0870 c RU . . H50 H Uiso 0.49405 0.38495 0.29371 1.000 0.0390 c RU . . H51A H Uiso 0.40102 0.40801 0.17969 1.000 0.0640 c RU . . H51B H Uiso 0.33875 0.41691 0.23016 1.000 0.0640 c RU . . H51C H Uiso 0.37666 0.33700 0.21383 1.000 0.0640 c RU . . H52A H Uiso 0.54216 0.49925 0.22344 1.000 0.0660 c RU . . H52B H Uiso 0.61805 0.48256 0.28300 1.000 0.0660 c RU . . H52C H Uiso 0.49328 0.50870 0.27835 1.000 0.0660 c RU . . H53A H Uiso 0.4023(19) 0.1003(12) 0.3550(15) 1.000 0.065(11) d D . . H53B H Uiso 0.493(3) 0.129(2) 0.4037(5) 1.000 0.065(11) d D . . H54A H Uiso 0.510(2) 0.1584(18) 0.2899(4) 1.000 0.047(9) d D . . H54B H Uiso 0.5972(18) 0.1100(10) 0.3287(14) 1.000 0.051(10) d 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 Al1 0.0394(5) 0.0314(5) 0.0204(4) -0.0013(3) 0.0095(3) -0.0025(4) Al2 0.0390(5) 0.0282(4) 0.0201(4) 0.0018(3) 0.0078(3) -0.0038(3) N1 0.0472(15) 0.0314(13) 0.0257(12) 0.0046(10) 0.0084(10) -0.0052(11) N2 0.0387(13) 0.0267(12) 0.0174(10) -0.0007(9) 0.0083(9) 0.0026(10) N3 0.0395(13) 0.0300(12) 0.0248(11) -0.0022(9) 0.0083(10) -0.0005(10) N4 0.0348(13) 0.0306(12) 0.0216(11) 0.0045(9) 0.0081(9) -0.0022(10) C1 0.0332(15) 0.0275(14) 0.0199(12) 0.0008(10) 0.0102(11) -0.0050(11) C2 0.0421(16) 0.0271(14) 0.0228(13) -0.0019(11) 0.0124(12) -0.0050(12) C3 0.0466(17) 0.0216(13) 0.0303(14) 0.0003(11) 0.0141(13) 0.0019(12) C4 0.0318(15) 0.0321(15) 0.0280(14) 0.0037(11) 0.0098(11) -0.0005(12) C5 0.0344(15) 0.0276(14) 0.0245(13) -0.0028(11) 0.0090(11) -0.0032(11) C6 0.0344(15) 0.0275(14) 0.0219(12) 0.0001(10) 0.0109(11) -0.0025(11) C7 0.058(2) 0.0275(15) 0.0252(14) -0.0043(11) 0.0094(13) -0.0016(13) C8 0.106(4) 0.121(4) 0.057(3) -0.054(3) 0.046(3) -0.040(3) C9 0.101(3) 0.052(2) 0.0384(19) -0.0091(16) 0.0103(19) -0.035(2) C10 0.0394(17) 0.0323(16) 0.0377(16) 0.0048(12) 0.0066(13) 0.0031(13) C11 0.049(2) 0.051(2) 0.057(2) -0.0011(17) 0.0076(16) 0.0144(16) C12 0.057(2) 0.049(2) 0.0475(19) 0.0208(16) 0.0071(16) 0.0022(17) C13 0.0484(18) 0.0289(15) 0.0219(13) 0.0000(11) 0.0089(12) 0.0045(13) C14 0.074(2) 0.0288(16) 0.0355(16) -0.0026(13) 0.0162(16) -0.0034(15) C15 0.069(2) 0.0380(17) 0.0352(16) -0.0024(13) 0.0200(15) 0.0126(16) C16 0.0348(15) 0.0257(14) 0.0215(12) 0.0012(10) 0.0074(11) 0.0037(11) C17 0.056(2) 0.055(2) 0.0249(15) 0.0093(13) 0.0117(14) -0.0106(16) C18 0.0494(18) 0.0475(18) 0.0166(13) 0.0056(12) 0.0098(12) 0.0001(15) C19 0.056(2) 0.0423(18) 0.0329(16) 0.0038(13) 0.0054(14) -0.0143(15) C20 0.056(2) 0.110(4) 0.056(2) -0.007(2) 0.0057(19) -0.017(2) C21 0.101(3) 0.047(2) 0.058(2) -0.0021(18) 0.025(2) -0.023(2) C22 0.096(3) 0.094(3) 0.0364(19) 0.012(2) 0.025(2) -0.032(3) C23 0.080(3) 0.087(3) 0.0190(15) -0.0043(16) 0.0151(16) -0.021(2) C24 0.057(2) 0.0438(18) 0.0264(14) -0.0037(13) 0.0090(13) -0.0146(15) C25 0.109(3) 0.038(2) 0.047(2) -0.0079(16) -0.003(2) -0.007(2) C26 0.049(2) 0.092(3) 0.0388(18) -0.0140(19) 0.0096(16) -0.013(2) C27 0.0356(15) 0.0295(14) 0.0198(12) 0.0016(10) 0.0102(11) 0.0004(11) C28 0.0470(17) 0.0269(14) 0.0240(13) 0.0004(11) 0.0113(12) 0.0004(12) C29 0.0497(18) 0.0323(16) 0.0265(14) 0.0046(12) 0.0062(13) 0.0062(13) C30 0.0408(17) 0.0388(17) 0.0271(14) 0.0021(12) 0.0027(12) -0.0002(13) C31 0.0463(17) 0.0300(15) 0.0279(14) -0.0011(11) 0.0046(12) -0.0045(13) C32 0.0400(16) 0.0259(14) 0.0227(13) -0.0006(10) 0.0081(11) -0.0025(11) C33 0.062(2) 0.0276(15) 0.0298(15) 0.0029(12) 0.0101(14) -0.0033(14) C34 0.087(3) 0.0305(18) 0.071(2) -0.0047(17) 0.028(2) 0.0004(18) C35 0.110(3) 0.040(2) 0.048(2) 0.0010(16) 0.033(2) -0.022(2) C36 0.057(2) 0.0473(19) 0.0316(16) 0.0068(14) -0.0056(14) -0.0039(16) C37 0.076(3) 0.073(3) 0.0272(16) -0.0072(16) -0.0023(16) -0.015(2) C38 0.054(2) 0.080(3) 0.043(2) 0.0081(18) -0.0075(17) -0.012(2) C39 0.0457(17) 0.0275(14) 0.0244(13) 0.0001(11) 0.0036(12) -0.0038(12) C40 0.071(2) 0.0324(17) 0.0388(17) 0.0028(13) 0.0082(16) 0.0073(16) C41 0.062(2) 0.051(2) 0.051(2) 0.0257(16) 0.0198(17) 0.0056(17) C42 0.0339(15) 0.0252(14) 0.0222(13) -0.0025(10) 0.0033(11) -0.0048(11) C43 0.0409(17) 0.0440(17) 0.0221(13) -0.0009(12) 0.0106(12) -0.0044(14) C44 0.0402(17) 0.0492(18) 0.0224(13) 0.0058(12) 0.0119(12) -0.0035(14) C45 0.056(2) 0.0397(18) 0.0404(17) 0.0047(14) 0.0169(15) 0.0118(15) C46 0.137(4) 0.041(2) 0.072(3) -0.0046(19) 0.053(3) 0.016(2) C47 0.057(2) 0.096(3) 0.070(3) 0.031(2) 0.020(2) 0.030(2) C48 0.056(2) 0.065(2) 0.0312(16) -0.0066(15) 0.0190(15) -0.0024(17) C49 0.061(2) 0.079(3) 0.0391(18) 0.0273(18) 0.0238(17) 0.011(2) C50 0.0373(16) 0.0318(15) 0.0299(14) 0.0060(11) 0.0110(12) 0.0010(12) C51 0.0391(17) 0.053(2) 0.0364(16) 0.0058(14) 0.0117(13) -0.0008(14) C52 0.052(2) 0.0339(17) 0.0457(18) 0.0083(14) 0.0073(15) 0.0022(14) C53 0.0476(18) 0.0274(15) 0.0319(15) -0.0003(12) 0.0119(13) -0.0020(13) C54 0.0462(18) 0.0304(15) 0.0318(15) -0.0036(12) 0.0096(13) -0.0004(13) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 Al2 2.6035(13) . . yes Al1 C1 2.053(3) . . yes Al1 C16 2.079(3) . . yes Al1 C53 2.052(3) . . yes Al2 C27 2.048(3) . . yes Al2 C42 2.093(3) . . yes Al2 C54 2.040(3) . . yes N1 C16 1.354(4) . . yes N1 C17 1.401(4) . . yes N1 C19 1.476(4) . . yes N2 C16 1.356(3) . . yes N2 C18 1.389(4) . . yes N2 C24 1.466(4) . . yes N3 C42 1.357(3) . . yes N3 C43 1.395(4) . . yes N3 C45 1.480(4) . . yes N4 C42 1.362(3) . . yes N4 C44 1.401(3) . . yes N4 C50 1.477(3) . . yes C1 C2 1.413(4) . . no C1 C6 1.416(3) . . no C2 C3 1.393(4) . . no C2 C7 1.529(4) . . no C3 C4 1.392(4) . . no C4 C5 1.387(4) . . no C4 C10 1.515(4) . . no C5 C6 1.398(4) . . no C6 C13 1.524(4) . . no C7 C8 1.505(6) . . no C7 C9 1.512(5) . . no C10 C11 1.523(5) . . no C10 C12 1.525(5) . . no C13 C14 1.521(4) . . no C13 C15 1.526(4) . . no C17 C18 1.332(5) . . no C17 C22 1.514(6) . . no C18 C23 1.507(4) . . no C19 C20 1.519(5) . . no C19 C21 1.509(5) . . no C24 C25 1.502(5) . . no C24 C26 1.510(5) . . no C27 C28 1.421(4) . . no C27 C32 1.424(4) . . no C28 C29 1.398(4) . . no C28 C33 1.523(4) . . no C29 C30 1.376(4) . . no C30 C31 1.391(4) . . no C30 C36 1.520(4) . . no C31 C32 1.394(4) . . no C32 C39 1.523(4) . . no C33 C34 1.523(5) . . no C33 C35 1.530(5) . . no C36 C37 1.517(5) . . no C36 C38 1.515(5) . . no C39 C40 1.528(4) . . no C39 C41 1.519(5) . . no C43 C44 1.344(4) . . no C43 C48 1.505(4) . . no C44 C49 1.502(5) . . no C45 C46 1.517(5) . . no C45 C47 1.509(5) . . no C50 C51 1.515(4) . . no C50 C52 1.523(4) . . no C53 C54 1.565(5) . . no C3 H3 0.9500 . . no C5 H5 0.9500 . . no C7 H7 1.0000 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10 1.0000 . . no C11 H11A 0.9800 . . no C11 H11B 0.9800 . . no C11 H11C 0.9800 . . no C12 H12A 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no C13 H13 1.0000 . . no C14 H14A 0.9800 . . no C14 H14B 0.9800 . . no C14 H14C 0.9800 . . no C15 H15A 0.9800 . . no C15 H15B 0.9800 . . no C15 H15C 0.9800 . . no C19 H19 1.0000 . . no C20 H20A 0.9800 . . no C20 H20B 0.9800 . . no C20 H20C 0.9800 . . no C21 H21A 0.9800 . . no C21 H21B 0.9800 . . no C21 H21C 0.9800 . . no C22 H22A 0.9800 . . no C22 H22B 0.9800 . . no C22 H22C 0.9800 . . no C23 H23A 0.9800 . . no C23 H23B 0.9800 . . no C23 H23C 0.9800 . . no C24 H24 1.0000 . . no C25 H25A 0.9800 . . no C25 H25B 0.9800 . . no C25 H25C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C26 H26C 0.9800 . . no C29 H29 0.9500 . . no C31 H31 0.9500 . . no C33 H33 1.0000 . . no C34 H34A 0.9800 . . no C34 H34B 0.9800 . . no C34 H34C 0.9800 . . no C35 H35A 0.9800 . . no C35 H35B 0.9800 . . no C35 H35C 0.9800 . . no C36 H36 1.0000 . . no C37 H37A 0.9800 . . no C37 H37B 0.9800 . . no C37 H37C 0.9800 . . no C38 H38A 0.9800 . . no C38 H38B 0.9800 . . no C38 H38C 0.9800 . . no C39 H39 1.0000 . . no C40 H40A 0.9800 . . no C40 H40B 0.9800 . . no C40 H40C 0.9800 . . no C41 H41A 0.9800 . . no C41 H41B 0.9800 . . no C41 H41C 0.9800 . . no C45 H45 1.0000 . . no C46 H46A 0.9800 . . no C46 H46B 0.9800 . . no C46 H46C 0.9800 . . no C47 H47A 0.9800 . . no C47 H47B 0.9800 . . no C47 H47C 0.9800 . . no C48 H48A 0.9800 . . no C48 H48B 0.9800 . . no C48 H48C 0.9800 . . no C49 H49A 0.9800 . . no C49 H49B 0.9800 . . no C49 H49C 0.9800 . . no C50 H50 1.0000 . . no C51 H51A 0.9800 . . no C51 H51B 0.9800 . . no C51 H51C 0.9800 . . no C52 H52A 0.9800 . . no C52 H52B 0.9800 . . no C52 H52C 0.9800 . . no C53 H53A 0.99(2) . . no C53 H53B 0.992(17) . . no C54 H54A 0.989(12) . . no C54 H54B 0.99(2) . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Al2 Al1 C1 124.33(8) . . . yes Al2 Al1 C16 121.29(8) . . . yes Al2 Al1 C53 72.94(11) . . . yes C1 Al1 C16 108.81(11) . . . yes C1 Al1 C53 122.94(12) . . . yes C16 Al1 C53 99.32(11) . . . yes Al1 Al2 C27 124.68(8) . . . yes Al1 Al2 C42 122.67(8) . . . yes Al1 Al2 C54 73.50(11) . . . yes C27 Al2 C42 107.27(11) . . . yes C27 Al2 C54 120.98(12) . . . yes C42 Al2 C54 101.00(11) . . . yes C16 N1 C17 110.7(2) . . . yes C16 N1 C19 122.0(2) . . . yes C17 N1 C19 127.3(3) . . . yes C16 N2 C18 110.7(2) . . . yes C16 N2 C24 121.9(2) . . . yes C18 N2 C24 127.3(2) . . . yes C42 N3 C43 110.9(2) . . . yes C42 N3 C45 121.9(2) . . . yes C43 N3 C45 127.2(2) . . . yes C42 N4 C44 110.6(2) . . . yes C42 N4 C50 122.0(2) . . . yes C44 N4 C50 127.4(2) . . . yes Al1 C1 C2 121.27(18) . . . yes Al1 C1 C6 122.07(19) . . . yes C2 C1 C6 115.8(2) . . . no C1 C2 C3 122.1(2) . . . no C1 C2 C7 120.3(2) . . . no C3 C2 C7 117.7(2) . . . no C2 C3 C4 121.6(2) . . . no C3 C4 C5 117.0(2) . . . no C3 C4 C10 122.1(2) . . . no C5 C4 C10 120.9(2) . . . no C4 C5 C6 122.5(2) . . . no C1 C6 C5 121.0(2) . . . no C1 C6 C13 121.1(2) . . . no C5 C6 C13 117.9(2) . . . no C2 C7 C8 110.8(3) . . . no C2 C7 C9 113.0(2) . . . no C8 C7 C9 109.8(3) . . . no C4 C10 C11 112.5(2) . . . no C4 C10 C12 111.2(2) . . . no C11 C10 C12 110.5(3) . . . no C6 C13 C14 111.8(2) . . . no C6 C13 C15 112.0(2) . . . no C14 C13 C15 110.6(2) . . . no Al1 C16 N1 123.12(18) . . . yes Al1 C16 N2 130.94(19) . . . yes N1 C16 N2 104.7(2) . . . yes N1 C17 C18 106.5(3) . . . yes N1 C17 C22 125.3(3) . . . yes C18 C17 C22 128.2(3) . . . no N2 C18 C17 107.4(2) . . . yes N2 C18 C23 124.4(3) . . . yes C17 C18 C23 128.2(3) . . . no N1 C19 C20 111.4(3) . . . yes N1 C19 C21 112.2(3) . . . yes C20 C19 C21 112.8(4) . . . no N2 C24 C25 111.2(3) . . . yes N2 C24 C26 114.1(3) . . . yes C25 C24 C26 111.0(3) . . . no Al2 C27 C28 123.55(19) . . . yes Al2 C27 C32 120.61(19) . . . yes C28 C27 C32 115.4(2) . . . no C27 C28 C29 121.2(2) . . . no C27 C28 C33 120.8(2) . . . no C29 C28 C33 117.9(2) . . . no C28 C29 C30 122.7(3) . . . no C29 C30 C31 117.1(2) . . . no C29 C30 C36 122.1(3) . . . no C31 C30 C36 120.8(3) . . . no C30 C31 C32 122.1(3) . . . no C27 C32 C31 121.5(2) . . . no C27 C32 C39 121.2(2) . . . no C31 C32 C39 117.3(2) . . . no C28 C33 C34 111.6(3) . . . no C28 C33 C35 113.2(2) . . . no C34 C33 C35 110.4(3) . . . no C30 C36 C37 110.9(3) . . . no C30 C36 C38 111.8(3) . . . no C37 C36 C38 111.1(3) . . . no C32 C39 C40 112.1(2) . . . no C32 C39 C41 111.6(2) . . . no C40 C39 C41 110.9(3) . . . no Al2 C42 N3 122.90(18) . . . yes Al2 C42 N4 131.99(19) . . . yes N3 C42 N4 104.8(2) . . . yes N3 C43 C44 107.0(2) . . . yes N3 C43 C48 124.4(3) . . . yes C44 C43 C48 128.6(3) . . . no N4 C44 C43 106.7(2) . . . yes N4 C44 C49 124.9(3) . . . yes C43 C44 C49 128.5(3) . . . no N3 C45 C46 111.4(3) . . . yes N3 C45 C47 111.6(3) . . . yes C46 C45 C47 113.9(4) . . . no N4 C50 C51 111.9(2) . . . yes N4 C50 C52 112.2(2) . . . yes C51 C50 C52 112.5(3) . . . no Al1 C53 C54 101.33(19) . . . yes Al2 C54 C53 101.23(19) . . . yes C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C4 C5 H5 119.00 . . . no C6 C5 H5 119.00 . . . no C2 C7 H7 108.00 . . . no C8 C7 H7 108.00 . . . no C9 C7 H7 108.00 . . . no C7 C8 H8A 109.00 . . . no C7 C8 H8B 109.00 . . . no C7 C8 H8C 109.00 . . . no H8A C8 H8B 109.00 . . . no H8A C8 H8C 110.00 . . . no H8B C8 H8C 109.00 . . . no C7 C9 H9A 109.00 . . . no C7 C9 H9B 109.00 . . . no C7 C9 H9C 109.00 . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 109.00 . . . no H9B C9 H9C 110.00 . . . no C4 C10 H10 107.00 . . . no C11 C10 H10 108.00 . . . no C12 C10 H10 107.00 . . . no C10 C11 H11A 109.00 . . . no C10 C11 H11B 110.00 . . . no C10 C11 H11C 109.00 . . . no H11A C11 H11B 109.00 . . . no H11A C11 H11C 109.00 . . . no H11B C11 H11C 109.00 . . . no C10 C12 H12A 109.00 . . . no C10 C12 H12B 109.00 . . . no C10 C12 H12C 109.00 . . . no H12A C12 H12B 110.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 109.00 . . . no C6 C13 H13 107.00 . . . no C14 C13 H13 107.00 . . . no C15 C13 H13 107.00 . . . no C13 C14 H14A 109.00 . . . no C13 C14 H14B 109.00 . . . no C13 C14 H14C 109.00 . . . no H14A C14 H14B 110.00 . . . no H14A C14 H14C 109.00 . . . no H14B C14 H14C 109.00 . . . no C13 C15 H15A 109.00 . . . no C13 C15 H15B 109.00 . . . no C13 C15 H15C 109.00 . . . no H15A C15 H15B 109.00 . . . no H15A C15 H15C 109.00 . . . no H15B C15 H15C 109.00 . . . no N1 C19 H19 107.00 . . . no C20 C19 H19 107.00 . . . no C21 C19 H19 107.00 . . . no C19 C20 H20A 109.00 . . . no C19 C20 H20B 109.00 . . . no C19 C20 H20C 110.00 . . . no H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 110.00 . . . no C19 C21 H21A 109.00 . . . no C19 C21 H21B 109.00 . . . no C19 C21 H21C 109.00 . . . no H21A C21 H21B 109.00 . . . no H21A C21 H21C 110.00 . . . no H21B C21 H21C 110.00 . . . no C17 C22 H22A 109.00 . . . no C17 C22 H22B 109.00 . . . no C17 C22 H22C 109.00 . . . no H22A C22 H22B 109.00 . . . no H22A C22 H22C 109.00 . . . no H22B C22 H22C 109.00 . . . no C18 C23 H23A 110.00 . . . no C18 C23 H23B 109.00 . . . no C18 C23 H23C 109.00 . . . no H23A C23 H23B 110.00 . . . no H23A C23 H23C 109.00 . . . no H23B C23 H23C 109.00 . . . no N2 C24 H24 107.00 . . . no C25 C24 H24 107.00 . . . no C26 C24 H24 107.00 . . . no C24 C25 H25A 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no H25A C25 H25B 110.00 . . . no H25A C25 H25C 110.00 . . . no H25B C25 H25C 109.00 . . . no C24 C26 H26A 109.00 . . . no C24 C26 H26B 109.00 . . . no C24 C26 H26C 109.00 . . . no H26A C26 H26B 110.00 . . . no H26A C26 H26C 110.00 . . . no H26B C26 H26C 109.00 . . . no C28 C29 H29 119.00 . . . no C30 C29 H29 119.00 . . . no C30 C31 H31 119.00 . . . no C32 C31 H31 119.00 . . . no C28 C33 H33 107.00 . . . no C34 C33 H33 107.00 . . . no C35 C33 H33 107.00 . . . no C33 C34 H34A 110.00 . . . no C33 C34 H34B 109.00 . . . no C33 C34 H34C 109.00 . . . no H34A C34 H34B 109.00 . . . no H34A C34 H34C 109.00 . . . no H34B C34 H34C 109.00 . . . no C33 C35 H35A 109.00 . . . no C33 C35 H35B 109.00 . . . no C33 C35 H35C 109.00 . . . no H35A C35 H35B 109.00 . . . no H35A C35 H35C 109.00 . . . no H35B C35 H35C 109.00 . . . no C30 C36 H36 108.00 . . . no C37 C36 H36 108.00 . . . no C38 C36 H36 108.00 . . . no C36 C37 H37A 109.00 . . . no C36 C37 H37B 109.00 . . . no C36 C37 H37C 110.00 . . . no H37A C37 H37B 109.00 . . . no H37A C37 H37C 109.00 . . . no H37B C37 H37C 109.00 . . . no C36 C38 H38A 109.00 . . . no C36 C38 H38B 109.00 . . . no C36 C38 H38C 110.00 . . . no H38A C38 H38B 109.00 . . . no H38A C38 H38C 109.00 . . . no H38B C38 H38C 109.00 . . . no C32 C39 H39 107.00 . . . no C40 C39 H39 107.00 . . . no C41 C39 H39 107.00 . . . no C39 C40 H40A 109.00 . . . no C39 C40 H40B 109.00 . . . no C39 C40 H40C 109.00 . . . no H40A C40 H40B 109.00 . . . no H40A C40 H40C 109.00 . . . no H40B C40 H40C 109.00 . . . no C39 C41 H41A 109.00 . . . no C39 C41 H41B 109.00 . . . no C39 C41 H41C 109.00 . . . no H41A C41 H41B 109.00 . . . no H41A C41 H41C 109.00 . . . no H41B C41 H41C 110.00 . . . no N3 C45 H45 107.00 . . . no C46 C45 H45 106.00 . . . no C47 C45 H45 106.00 . . . no C45 C46 H46A 109.00 . . . no C45 C46 H46B 109.00 . . . no C45 C46 H46C 109.00 . . . no H46A C46 H46B 109.00 . . . no H46A C46 H46C 109.00 . . . no H46B C46 H46C 109.00 . . . no C45 C47 H47A 109.00 . . . no C45 C47 H47B 109.00 . . . no C45 C47 H47C 109.00 . . . no H47A C47 H47B 109.00 . . . no H47A C47 H47C 109.00 . . . no H47B C47 H47C 109.00 . . . no C43 C48 H48A 109.00 . . . no C43 C48 H48B 109.00 . . . no C43 C48 H48C 109.00 . . . no H48A C48 H48B 110.00 . . . no H48A C48 H48C 109.00 . . . no H48B C48 H48C 109.00 . . . no C44 C49 H49A 109.00 . . . no C44 C49 H49B 109.00 . . . no C44 C49 H49C 109.00 . . . no H49A C49 H49B 110.00 . . . no H49A C49 H49C 109.00 . . . no H49B C49 H49C 109.00 . . . no N4 C50 H50 107.00 . . . no C51 C50 H50 107.00 . . . no C52 C50 H50 107.00 . . . no C50 C51 H51A 109.00 . . . no C50 C51 H51B 109.00 . . . no C50 C51 H51C 109.00 . . . no H51A C51 H51B 109.00 . . . no H51A C51 H51C 109.00 . . . no H51B C51 H51C 109.00 . . . no C50 C52 H52A 109.00 . . . no C50 C52 H52B 109.00 . . . no C50 C52 H52C 109.00 . . . no H52A C52 H52B 109.00 . . . no H52A C52 H52C 109.00 . . . no H52B C52 H52C 109.00 . . . no Al1 C53 H53A 119.4(14) . . . no Al1 C53 H53B 104(2) . . . no C54 C53 H53A 118.4(19) . . . no C54 C53 H53B 109(2) . . . no H53A C53 H53B 104(3) . . . no Al2 C54 H54A 102.3(19) . . . no Al2 C54 H54B 122.0(14) . . . no C53 C54 H54A 109.7(15) . . . no C53 C54 H54B 116.6(16) . . . no H54A C54 H54B 104(3) . . . no 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 C1 Al1 Al2 C27 143.96(13) . . . . no C1 Al1 Al2 C42 -6.77(14) . . . . no C1 Al1 Al2 C54 -99.43(13) . . . . no C16 Al1 Al2 C27 -6.73(14) . . . . no C16 Al1 Al2 C42 -157.46(12) . . . . no C16 Al1 Al2 C54 109.88(13) . . . . no C53 Al1 Al2 C27 -97.41(13) . . . . no C53 Al1 Al2 C42 111.86(12) . . . . no C53 Al1 Al2 C54 19.20(12) . . . . no Al2 Al1 C1 C2 -92.1(2) . . . . no Al2 Al1 C1 C6 76.9(2) . . . . no C16 Al1 C1 C2 61.7(2) . . . . no C16 Al1 C1 C6 -129.3(2) . . . . no C53 Al1 C1 C2 176.8(2) . . . . no C53 Al1 C1 C6 -14.2(3) . . . . no Al2 Al1 C16 N1 -135.27(19) . . . . no Al2 Al1 C16 N2 29.9(3) . . . . no C1 Al1 C16 N1 70.0(2) . . . . no C1 Al1 C16 N2 -124.8(2) . . . . no C53 Al1 C16 N1 -59.6(2) . . . . no C53 Al1 C16 N2 105.5(3) . . . . no Al2 Al1 C53 C54 -24.79(17) . . . . no C1 Al1 C53 C54 95.5(2) . . . . no C16 Al1 C53 C54 -144.80(19) . . . . no Al1 Al2 C27 C28 73.0(2) . . . . no Al1 Al2 C27 C32 -99.2(2) . . . . no C42 Al2 C27 C28 -132.5(2) . . . . no C42 Al2 C27 C32 55.2(2) . . . . no C54 Al2 C27 C28 -17.7(3) . . . . no C54 Al2 C27 C32 170.0(2) . . . . no Al1 Al2 C42 N3 -135.45(19) . . . . no Al1 Al2 C42 N4 37.2(3) . . . . no C27 Al2 C42 N3 69.5(2) . . . . no C27 Al2 C42 N4 -117.9(2) . . . . no C54 Al2 C42 N3 -58.1(2) . . . . no C54 Al2 C42 N4 114.6(3) . . . . no Al1 Al2 C54 C53 -24.86(17) . . . . no C27 Al2 C54 C53 96.1(2) . . . . no C42 Al2 C54 C53 -145.92(18) . . . . no C17 N1 C16 Al1 168.7(2) . . . . no C17 N1 C16 N2 0.3(3) . . . . no C19 N1 C16 Al1 -11.7(4) . . . . no C19 N1 C16 N2 179.8(2) . . . . no C16 N1 C17 C18 -1.0(4) . . . . no C16 N1 C17 C22 178.9(4) . . . . no C19 N1 C17 C18 179.5(3) . . . . no C19 N1 C17 C22 -0.6(6) . . . . no C16 N1 C19 C20 -111.9(3) . . . . no C16 N1 C19 C21 120.5(3) . . . . no C17 N1 C19 C20 67.5(4) . . . . no C17 N1 C19 C21 -60.0(4) . . . . no C18 N2 C16 Al1 -166.6(2) . . . . no C18 N2 C16 N1 0.6(3) . . . . no C24 N2 C16 Al1 16.4(4) . . . . no C24 N2 C16 N1 -176.4(3) . . . . no C16 N2 C18 C17 -1.3(4) . . . . no C16 N2 C18 C23 -179.9(3) . . . . no C24 N2 C18 C17 175.5(3) . . . . no C24 N2 C18 C23 -3.1(5) . . . . no C16 N2 C24 C25 108.0(3) . . . . no C16 N2 C24 C26 -125.6(3) . . . . no C18 N2 C24 C25 -68.4(4) . . . . no C18 N2 C24 C26 58.0(4) . . . . no C43 N3 C42 Al2 174.71(18) . . . . no C43 N3 C42 N4 0.3(3) . . . . no C45 N3 C42 Al2 -6.3(3) . . . . no C45 N3 C42 N4 179.3(2) . . . . no C42 N3 C43 C44 -0.1(3) . . . . no C42 N3 C43 C48 -179.6(3) . . . . no C45 N3 C43 C44 -179.0(3) . . . . no C45 N3 C43 C48 1.6(4) . . . . no C42 N3 C45 C46 121.8(3) . . . . no C42 N3 C45 C47 -109.7(3) . . . . no C43 N3 C45 C46 -59.4(4) . . . . no C43 N3 C45 C47 69.1(4) . . . . no C44 N4 C42 Al2 -174.1(2) . . . . no C44 N4 C42 N3 -0.4(3) . . . . no C50 N4 C42 Al2 5.6(4) . . . . no C50 N4 C42 N3 179.3(2) . . . . no C42 N4 C44 C43 0.4(3) . . . . no C42 N4 C44 C49 -179.1(3) . . . . no C50 N4 C44 C43 -179.3(2) . . . . no C50 N4 C44 C49 1.3(4) . . . . no C42 N4 C50 C51 -114.1(3) . . . . no C42 N4 C50 C52 118.3(3) . . . . no C44 N4 C50 C51 65.5(3) . . . . no C44 N4 C50 C52 -62.1(3) . . . . no Al1 C1 C2 C3 167.7(2) . . . . no Al1 C1 C2 C7 -12.4(3) . . . . no C6 C1 C2 C3 -2.0(4) . . . . no C6 C1 C2 C7 178.0(2) . . . . no Al1 C1 C6 C5 -167.5(2) . . . . no Al1 C1 C6 C13 12.3(3) . . . . no C2 C1 C6 C5 2.1(4) . . . . no C2 C1 C6 C13 -178.1(2) . . . . no C1 C2 C3 C4 0.0(4) . . . . no C7 C2 C3 C4 -180.0(3) . . . . no C1 C2 C7 C8 -115.3(3) . . . . no C1 C2 C7 C9 120.9(3) . . . . no C3 C2 C7 C8 64.7(4) . . . . no C3 C2 C7 C9 -59.1(4) . . . . no C2 C3 C4 C5 2.0(4) . . . . no C2 C3 C4 C10 -176.1(2) . . . . no C3 C4 C5 C6 -2.0(4) . . . . no C10 C4 C5 C6 176.2(2) . . . . no C3 C4 C10 C11 -48.8(4) . . . . no C3 C4 C10 C12 75.7(3) . . . . no C5 C4 C10 C11 133.2(3) . . . . no C5 C4 C10 C12 -102.3(3) . . . . no C4 C5 C6 C1 -0.1(4) . . . . no C4 C5 C6 C13 -179.9(2) . . . . no C1 C6 C13 C14 111.7(3) . . . . no C1 C6 C13 C15 -123.6(3) . . . . no C5 C6 C13 C14 -68.5(3) . . . . no C5 C6 C13 C15 56.3(3) . . . . no N1 C17 C18 N2 1.4(4) . . . . no N1 C17 C18 C23 179.9(3) . . . . no C22 C17 C18 N2 -178.6(4) . . . . no C22 C17 C18 C23 -0.1(7) . . . . no Al2 C27 C28 C29 -171.9(2) . . . . no Al2 C27 C28 C33 7.2(4) . . . . no C32 C27 C28 C29 0.8(4) . . . . no C32 C27 C28 C33 179.8(2) . . . . no Al2 C27 C32 C31 172.8(2) . . . . no Al2 C27 C32 C39 -6.4(3) . . . . no C28 C27 C32 C31 -0.1(4) . . . . no C28 C27 C32 C39 -179.2(2) . . . . no C27 C28 C29 C30 -0.4(5) . . . . no C33 C28 C29 C30 -179.5(3) . . . . no C27 C28 C33 C34 112.7(3) . . . . no C27 C28 C33 C35 -122.0(3) . . . . no C29 C28 C33 C34 -68.2(4) . . . . no C29 C28 C33 C35 57.0(4) . . . . no C28 C29 C30 C31 -0.6(4) . . . . no C28 C29 C30 C36 178.0(3) . . . . no C29 C30 C31 C32 1.3(4) . . . . no C36 C30 C31 C32 -177.4(3) . . . . no C29 C30 C36 C37 -114.1(3) . . . . no C29 C30 C36 C38 121.4(3) . . . . no C31 C30 C36 C37 64.5(4) . . . . no C31 C30 C36 C38 -60.1(4) . . . . no C30 C31 C32 C27 -0.9(4) . . . . no C30 C31 C32 C39 178.2(2) . . . . no C27 C32 C39 C40 117.6(3) . . . . no C27 C32 C39 C41 -117.4(3) . . . . no C31 C32 C39 C40 -61.5(3) . . . . no C31 C32 C39 C41 63.4(3) . . . . no N3 C43 C44 N4 -0.1(3) . . . . no N3 C43 C44 C49 179.3(3) . . . . no C48 C43 C44 N4 179.3(3) . . . . no C48 C43 C44 C49 -1.4(5) . . . . no Al1 C53 C54 Al2 31.43(19) . . . . no # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; _shelx_res_file ; TITL WeeCa16_0m_a.res in P2(1)/c WeeCa16_0m.res created by SHELXL-2016/6 at 19:43:27 on 17-Dec-2019 CELL 0.71073 12.4062 18.1378 24.6197 90.000 101.846 90.000 ZERR 4.00 0.0010 0.0016 0.0021 0.000 0.003 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N AL UNIT 216 360 16 8 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 ACTA L.S. 4 FMAP 2 PLAN 5 0 0.00 HTAB BOND $H CONF DFIX 0.990 0.001 C53 H53A C53 H53B C54 H54A C54 H54B WGHT 0.092800 5.773900 FVAR 0.34188 AL1 4 0.400631 0.246784 0.369263 11.00000 0.03940 0.03136 = 0.02036 -0.00132 0.00945 -0.00253 AL2 4 0.600514 0.255370 0.352189 11.00000 0.03898 0.02821 = 0.02015 0.00178 0.00776 -0.00377 N1 3 0.297946 0.197670 0.465197 11.00000 0.04724 0.03139 = 0.02571 0.00464 0.00838 -0.00521 N2 3 0.425949 0.275169 0.497038 11.00000 0.03872 0.02672 = 0.01735 -0.00070 0.00830 0.00257 N3 3 0.708477 0.261029 0.251579 11.00000 0.03955 0.03000 = 0.02480 -0.00222 0.00828 -0.00050 N4 3 0.590708 0.349696 0.242924 11.00000 0.03480 0.03060 = 0.02158 0.00452 0.00814 -0.00224 C1 1 0.264065 0.287212 0.316013 11.00000 0.03316 0.02746 = 0.01991 0.00081 0.01019 -0.00500 C2 1 0.225166 0.359347 0.321986 11.00000 0.04206 0.02712 = 0.02278 -0.00186 0.01240 -0.00500 C3 1 0.146525 0.392774 0.280880 11.00000 0.04664 0.02158 = 0.03033 0.00027 0.01413 0.00195 AFIX 43 H3 2 0.122794 0.441413 0.286667 11.00000 -1.20000 AFIX 0 C4 1 0.101837 0.356661 0.231515 11.00000 0.03185 0.03212 = 0.02803 0.00374 0.00976 -0.00055 C5 1 0.136608 0.284915 0.225789 11.00000 0.03436 0.02764 = 0.02454 -0.00275 0.00902 -0.00319 AFIX 43 H5 2 0.105669 0.258423 0.193004 11.00000 -1.20000 AFIX 0 C6 1 0.215439 0.250116 0.266425 11.00000 0.03443 0.02745 = 0.02195 0.00014 0.01086 -0.00249 C7 1 0.269287 0.403545 0.374773 11.00000 0.05839 0.02754 = 0.02523 -0.00429 0.00941 -0.00159 AFIX 13 H7 2 0.326539 0.372785 0.399108 11.00000 -1.20000 AFIX 0 C8 1 0.179424 0.418419 0.406093 11.00000 0.10551 0.12127 = 0.05682 -0.05357 0.04588 -0.03970 AFIX 137 H8A 2 0.122330 0.449011 0.383344 11.00000 -1.50000 H8B 2 0.210311 0.444329 0.440722 11.00000 -1.50000 H8C 2 0.147092 0.371607 0.414616 11.00000 -1.50000 AFIX 0 C9 1 0.323048 0.475253 0.363651 11.00000 0.10119 0.05220 = 0.03845 -0.00905 0.01030 -0.03456 AFIX 137 H9A 2 0.383047 0.465082 0.344308 11.00000 -1.50000 H9B 2 0.352635 0.500060 0.398923 11.00000 -1.50000 H9C 2 0.268307 0.507093 0.340512 11.00000 -1.50000 AFIX 0 C10 1 0.021530 0.394096 0.185050 11.00000 0.03938 0.03230 = 0.03766 0.00477 0.00658 0.00309 AFIX 13 H10 2 -0.012278 0.354930 0.158331 11.00000 -1.20000 AFIX 0 C11 1 -0.071640 0.432798 0.205486 11.00000 0.04863 0.05085 = 0.05660 -0.00113 0.00757 0.01444 AFIX 137 H11A 2 -0.126195 0.450598 0.173602 11.00000 -1.50000 H11B 2 -0.041904 0.474625 0.229053 11.00000 -1.50000 H11C 2 -0.106755 0.398068 0.226951 11.00000 -1.50000 AFIX 0 C12 1 0.080572 0.447881 0.153543 11.00000 0.05717 0.04945 = 0.04751 0.02077 0.00707 0.00224 AFIX 137 H12A 2 0.140345 0.422228 0.140798 11.00000 -1.50000 H12B 2 0.111104 0.488588 0.178112 11.00000 -1.50000 H12C 2 0.028229 0.467411 0.121463 11.00000 -1.50000 AFIX 0 C13 1 0.247428 0.171149 0.255580 11.00000 0.04841 0.02889 = 0.02194 0.00004 0.00886 0.00450 AFIX 13 H13 2 0.309713 0.156851 0.286421 11.00000 -1.20000 AFIX 0 C14 1 0.153545 0.117487 0.256338 11.00000 0.07354 0.02879 = 0.03552 -0.00260 0.01616 -0.00341 AFIX 137 H14A 2 0.090927 0.130043 0.226510 11.00000 -1.50000 H14B 2 0.131120 0.120645 0.292186 11.00000 -1.50000 H14C 2 0.178093 0.067195 0.250806 11.00000 -1.50000 AFIX 0 C15 1 0.288290 0.164346 0.201414 11.00000 0.06873 0.03799 = 0.03525 -0.00236 0.02000 0.01261 AFIX 137 H15A 2 0.307024 0.112823 0.195717 11.00000 -1.50000 H15B 2 0.353762 0.195237 0.203295 11.00000 -1.50000 H15C 2 0.230329 0.180608 0.170442 11.00000 -1.50000 AFIX 0 C16 1 0.369911 0.244924 0.449150 11.00000 0.03481 0.02567 = 0.02154 0.00118 0.00741 0.00374 C17 1 0.309013 0.198856 0.522975 11.00000 0.05553 0.05450 = 0.02488 0.00931 0.01170 -0.01058 C18 1 0.389721 0.246313 0.542374 11.00000 0.04941 0.04749 = 0.01662 0.00558 0.00981 0.00010 C19 1 0.219972 0.153133 0.424898 11.00000 0.05584 0.04231 = 0.03288 0.00377 0.00540 -0.01426 AFIX 13 H19 2 0.237024 0.162986 0.387593 11.00000 -1.20000 AFIX 0 C20 1 0.101794 0.177636 0.421861 11.00000 0.05583 0.10959 = 0.05609 -0.00678 0.00573 -0.01651 AFIX 137 H20A 2 0.093356 0.228997 0.409352 11.00000 -1.50000 H20B 2 0.083766 0.173508 0.458676 11.00000 -1.50000 H20C 2 0.052022 0.146210 0.395595 11.00000 -1.50000 AFIX 0 C21 1 0.236060 0.071534 0.435351 11.00000 0.10088 0.04707 = 0.05837 -0.00212 0.02467 -0.02294 AFIX 137 H21A 2 0.189331 0.044019 0.405171 11.00000 -1.50000 H21B 2 0.215876 0.058813 0.470647 11.00000 -1.50000 H21C 2 0.313426 0.058758 0.437027 11.00000 -1.50000 AFIX 0 C22 1 0.240700 0.154106 0.555384 11.00000 0.09554 0.09445 = 0.03635 0.01182 0.02515 -0.03207 AFIX 137 H22A 2 0.162469 0.159477 0.538334 11.00000 -1.50000 H22B 2 0.253730 0.171823 0.593784 11.00000 -1.50000 H22C 2 0.261676 0.102045 0.555017 11.00000 -1.50000 AFIX 0 C23 1 0.434559 0.268243 0.601737 11.00000 0.07952 0.08657 = 0.01902 -0.00432 0.01506 -0.02060 AFIX 137 H23A 2 0.512418 0.254364 0.612131 11.00000 -1.50000 H23B 2 0.393071 0.242944 0.626053 11.00000 -1.50000 H23C 2 0.427355 0.321687 0.605641 11.00000 -1.50000 AFIX 0 C24 1 0.508406 0.333146 0.497454 11.00000 0.05668 0.04379 = 0.02640 -0.00370 0.00900 -0.01464 AFIX 13 H24 2 0.519437 0.337888 0.458496 11.00000 -1.20000 AFIX 0 C25 1 0.466768 0.406371 0.512839 11.00000 0.10889 0.03845 = 0.04671 -0.00787 -0.00273 -0.00688 AFIX 137 H25A 2 0.521950 0.444483 0.511101 11.00000 -1.50000 H25B 2 0.453076 0.403828 0.550607 11.00000 -1.50000 H25C 2 0.398103 0.418592 0.486852 11.00000 -1.50000 AFIX 0 C26 1 0.619668 0.315844 0.533170 11.00000 0.04880 0.09157 = 0.03880 -0.01401 0.00958 -0.01328 AFIX 137 H26A 2 0.638800 0.264413 0.527417 11.00000 -1.50000 H26B 2 0.617128 0.323430 0.572299 11.00000 -1.50000 H26C 2 0.675309 0.348456 0.522982 11.00000 -1.50000 AFIX 0 C27 1 0.738113 0.271680 0.413040 11.00000 0.03561 0.02950 = 0.01980 0.00158 0.01017 0.00038 C28 1 0.784350 0.216671 0.452038 11.00000 0.04705 0.02687 = 0.02402 0.00040 0.01128 0.00042 C29 1 0.869667 0.233239 0.496919 11.00000 0.04969 0.03234 = 0.02647 0.00462 0.00617 0.00615 AFIX 43 H29 2 0.897928 0.195014 0.522240 11.00000 -1.20000 AFIX 0 C30 1 0.914444 0.302692 0.505943 11.00000 0.04075 0.03884 = 0.02708 0.00208 0.00269 -0.00015 C31 1 0.871637 0.357125 0.467773 11.00000 0.04629 0.03005 = 0.02793 -0.00105 0.00463 -0.00446 AFIX 43 H31 2 0.901915 0.405371 0.472518 11.00000 -1.20000 AFIX 0 C32 1 0.785689 0.343110 0.422765 11.00000 0.04003 0.02590 = 0.02274 -0.00056 0.00807 -0.00251 C33 1 0.740807 0.137927 0.446606 11.00000 0.06188 0.02757 = 0.02977 0.00288 0.01011 -0.00334 AFIX 13 H33 2 0.676259 0.137162 0.414708 11.00000 -1.20000 AFIX 0 C34 1 0.825844 0.084418 0.432684 11.00000 0.08653 0.03046 = 0.07093 -0.00475 0.02758 0.00038 AFIX 137 H34A 2 0.793226 0.035148 0.426458 11.00000 -1.50000 H34B 2 0.889717 0.082628 0.463590 11.00000 -1.50000 H34C 2 0.849293 0.101057 0.399047 11.00000 -1.50000 AFIX 0 C35 1 0.699782 0.111494 0.497795 11.00000 0.11012 0.04015 = 0.04827 0.00098 0.03268 -0.02184 AFIX 137 H35A 2 0.642299 0.144937 0.505030 11.00000 -1.50000 H35B 2 0.761232 0.110990 0.529956 11.00000 -1.50000 H35C 2 0.669535 0.061624 0.491188 11.00000 -1.50000 AFIX 0 C36 1 1.004761 0.320537 0.555908 11.00000 0.05719 0.04732 = 0.03159 0.00677 -0.00556 -0.00388 AFIX 13 H36 2 1.024970 0.273667 0.576923 11.00000 -1.20000 AFIX 0 C37 1 0.963925 0.374224 0.594420 11.00000 0.07624 0.07317 = 0.02725 -0.00716 -0.00229 -0.01469 AFIX 137 H37A 2 0.942952 0.420716 0.574805 11.00000 -1.50000 H37B 2 1.022603 0.383457 0.626962 11.00000 -1.50000 H37C 2 0.899840 0.353184 0.606372 11.00000 -1.50000 AFIX 0 C38 1 1.107425 0.349491 0.538788 11.00000 0.05445 0.08037 = 0.04324 0.00811 -0.00750 -0.01220 AFIX 137 H38A 2 1.134608 0.312644 0.515757 11.00000 -1.50000 H38B 2 1.164243 0.359388 0.571980 11.00000 -1.50000 H38C 2 1.089820 0.395165 0.517555 11.00000 -1.50000 AFIX 0 C39 1 0.743603 0.407677 0.384784 11.00000 0.04568 0.02749 = 0.02442 0.00014 0.00365 -0.00379 AFIX 13 H39 2 0.682048 0.388870 0.355260 11.00000 -1.20000 AFIX 0 C40 1 0.696898 0.469275 0.415492 11.00000 0.07124 0.03235 = 0.03878 0.00278 0.00817 0.00730 AFIX 137 H40A 2 0.669491 0.509211 0.389502 11.00000 -1.50000 H40B 2 0.754932 0.488255 0.445365 11.00000 -1.50000 H40C 2 0.636320 0.449859 0.431301 11.00000 -1.50000 AFIX 0 C41 1 0.832023 0.437174 0.356064 11.00000 0.06191 0.05107 = 0.05132 0.02574 0.01983 0.00559 AFIX 137 H41A 2 0.857074 0.397603 0.334532 11.00000 -1.50000 H41B 2 0.894348 0.455345 0.383970 11.00000 -1.50000 H41C 2 0.801684 0.477601 0.331165 11.00000 -1.50000 AFIX 0 C42 1 0.636010 0.294689 0.277904 11.00000 0.03390 0.02525 = 0.02225 -0.00246 0.00335 -0.00485 C43 1 0.709077 0.294859 0.200750 11.00000 0.04094 0.04402 = 0.02210 -0.00092 0.01059 -0.00442 C44 1 0.635839 0.350316 0.195215 11.00000 0.04018 0.04920 = 0.02242 0.00577 0.01185 -0.00350 C45 1 0.776641 0.197918 0.276553 11.00000 0.05593 0.03966 = 0.04042 0.00474 0.01688 0.01180 AFIX 13 H45 2 0.750965 0.184828 0.311266 11.00000 -1.20000 AFIX 0 C46 1 0.756822 0.130500 0.239379 11.00000 0.13736 0.04103 = 0.07177 -0.00464 0.05261 0.01644 AFIX 137 H46A 2 0.677440 0.121931 0.227715 11.00000 -1.50000 H46B 2 0.791543 0.087416 0.259815 11.00000 -1.50000 H46C 2 0.788678 0.138599 0.206591 11.00000 -1.50000 AFIX 0 C47 1 0.896401 0.218982 0.294068 11.00000 0.05742 0.09627 = 0.06998 0.03079 0.02035 0.02979 AFIX 137 H47A 2 0.923940 0.235774 0.261604 11.00000 -1.50000 H47B 2 0.939045 0.176084 0.310453 11.00000 -1.50000 H47C 2 0.904007 0.258769 0.321524 11.00000 -1.50000 AFIX 0 C48 1 0.779661 0.270721 0.161076 11.00000 0.05572 0.06543 = 0.03118 -0.00660 0.01902 -0.00238 AFIX 137 H48A 2 0.755841 0.221894 0.146262 11.00000 -1.50000 H48B 2 0.856802 0.268389 0.180638 11.00000 -1.50000 H48C 2 0.772316 0.306158 0.130487 11.00000 -1.50000 AFIX 0 C49 1 0.605881 0.404384 0.148345 11.00000 0.06129 0.07925 = 0.03908 0.02734 0.02384 0.01118 AFIX 137 H49A 2 0.644263 0.391286 0.118654 11.00000 -1.50000 H49B 2 0.627673 0.454125 0.161828 11.00000 -1.50000 H49C 2 0.526159 0.403023 0.133966 11.00000 -1.50000 AFIX 0 C50 1 0.505497 0.399565 0.256136 11.00000 0.03728 0.03184 = 0.02990 0.00604 0.01102 0.00104 AFIX 13 H50 2 0.494051 0.384948 0.293708 11.00000 -1.20000 AFIX 0 C51 1 0.395803 0.389479 0.216453 11.00000 0.03912 0.05329 = 0.03641 0.00584 0.01167 -0.00082 AFIX 137 H51A 2 0.401025 0.408007 0.179690 11.00000 -1.50000 H51B 2 0.338753 0.416907 0.230161 11.00000 -1.50000 H51C 2 0.376656 0.336998 0.213831 11.00000 -1.50000 AFIX 0 C52 1 0.543098 0.479657 0.260630 11.00000 0.05156 0.03387 = 0.04573 0.00826 0.00734 0.00219 AFIX 137 H52A 2 0.542164 0.499248 0.223440 11.00000 -1.50000 H52B 2 0.618048 0.482565 0.282996 11.00000 -1.50000 H52C 2 0.493279 0.508700 0.278346 11.00000 -1.50000 AFIX 0 C53 1 0.456213 0.140786 0.364985 11.00000 0.04765 0.02745 = 0.03190 -0.00032 0.01186 -0.00198 C54 1 0.545854 0.151604 0.329316 11.00000 0.04622 0.03044 = 0.03177 -0.00356 0.00955 -0.00043 H53A 2 0.402265 0.100299 0.354953 11.00000 0.06509 H53B 2 0.492534 0.129137 0.403712 11.00000 0.06490 H54A 2 0.509772 0.158410 0.289869 11.00000 0.04742 H54B 2 0.597238 0.109997 0.328673 11.00000 0.05087 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa16_0m_a.res in P2(1)/c REM R1 = 0.0645 for 7057 Fo > 4sig(Fo) and 0.0949 for all 9874 data REM 581 parameters refined using 4 restraints END WGHT 0.0928 5.7739 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.218, deepest hole -0.477, 1-sigma level 0.057 Q1 1 0.3972 0.3030 0.3713 11.00000 0.05 1.22 Q2 1 0.5011 0.3055 0.3666 11.00000 0.05 0.83 Q3 1 0.5779 0.3001 0.3604 11.00000 0.05 0.62 Q4 1 0.4966 0.2164 0.3565 11.00000 0.05 0.59 Q5 1 0.3367 0.0791 0.4029 11.00000 0.05 0.54 ; _shelx_res_checksum 12024 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_WeeCa9 _database_code_depnum_ccdc_archive 'CCDC 1989168' loop_ _audit_author_name _audit_author_address 'Franziska Hanusch' ;TU Munich Germany ; _audit_update_record ; 2020-03-09 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H86 Al2 N4, 0.5(C6 H14)' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C55 H93 Al2 N4' _chemical_formula_iupac ? _chemical_formula_weight 864.29 _chemical_compound_source 'see text' 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' Al Al 0.0645 0.0514 ' 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' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.126(3) _cell_length_b 15.4352(11) _cell_length_c 21.8147(17) _cell_angle_alpha 90 _cell_angle_beta 109.512(4) _cell_angle_gamma 90 _cell_volume 11148.2(15) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _cell_measurement_reflns_used 9205 _cell_measurement_theta_min 2.2154 _cell_measurement_theta_max 25.3759 _cell_special_details ; ; _exptl_crystal_description block _exptl_crystal_colour 'dark black' _exptl_crystal_size_max 0.173 _exptl_crystal_size_mid 0.133 _exptl_crystal_size_min 0.128 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.030 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 3816 _exptl_absorpt_coefficient_mu 0.088 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_absorpt_correction_T_min 0.7276 _exptl_absorpt_correction_T_max 0.7452 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; Diffractometer operator F. Hanusch scanspeed 10 s per frame dx 44 mm 9999 frames measured in 99 data sets phi-scans with delta_phi = 0.5 omega-scans with delta_omega = 0.5 ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'TXS rotating anode' _diffrn_radiation_monochromator 'Helios optic' _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Bruker Photon CMOS ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_detector ' CMOS plate ' _diffrn_detector_area_resol_mean 16 # number of measured reflections (redundant set) _diffrn_reflns_number 226432 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_unetI/netI 0.0118 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_full 25.24 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 10196 # number of observed reflections (> n sig(I)) _reflns_number_gt 8993 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX III Control Software (Bruker, 2016)' _computing_cell_refinement 'SAINT (Bruker, 2017)' _computing_data_reduction 'SAINT (Bruker, 2017)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)' _computing_molecular_graphics 'PLATON (Spek, 2011)' _computing_publication_material 'PLATON (Spek, 2011), enCIFer (Allen, 2014)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0680P)^2^+17.4610P] WHERE P=(FO^2^+2FC^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H-atom parameters # refxyz - refined H-atom coordinates only # refU - refined H-atom U only # noref - no refinement of H-atom parameters # constr - H-atom parameters constrained # hetero - H-atom parameters constrained for H on C, # all H-atom parameters refined for H on # heteroatoms # heteroxyz - H-atom parameters constrained for H on C, # refined H-atom coordinates only for H # on heteroatoms # heteroU - H-atom parameters constrained for H on C, # refined H-atom U's only for H on # heteroatoms # heteronoref - H-atom parameters constrained for H on C, # no refinement of H-atom parameters for # H on heteroatoms # hetero-mixed - H-atom parameters constrained for H on C # and some heteroatoms, all H-atom # parameters refined for H on remaining # heteroatoms. # heteroxyz-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # coordinates only for H on remaining # heteroatoms. # heteroU-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # U's only for H on remaining heteroatoms # heteronoref-mixed - H-atom parameters constrained for H on C # and some heteroatoms, no refinement of # H-atom parameters for H on remaining # heteroatoms # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 10196 _refine_ls_number_parameters 605 _refine_ls_number_restraints 93 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0536 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.1328 _refine_ls_wR_factor_gt 0.1268 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 1.489 _refine_diff_density_min -0.343 _refine_diff_density_rms 0.049 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al Uani 0.36361(2) 0.22514(3) 0.49834(2) 1.000 0.0182(1) d . . . Al2 Al Uani 0.37928(2) 0.26762(3) 0.40345(2) 1.000 0.0223(2) d . . . N3 N Uani 0.38462(4) 0.39232(9) 0.58320(7) 1.000 0.0216(4) d . . . N4 N Uani 0.33783(4) 0.31731(9) 0.60143(6) 1.000 0.0184(4) d . . . N5 N Uani 0.39498(4) 0.09524(9) 0.34640(7) 1.000 0.0197(4) d . . . N6 N Uani 0.34712(4) 0.16542(8) 0.27611(6) 1.000 0.0187(4) d . . . C1 C Uani 0.37669(5) 0.10662(10) 0.54039(7) 1.000 0.0152(4) d . . . C2 C Uani 0.35066(5) 0.03432(10) 0.51950(7) 1.000 0.0164(4) d . . . C3 C Uani 0.36232(5) -0.04789(10) 0.54590(8) 1.000 0.0184(4) d . . . C4 C Uani 0.39914(5) -0.06262(10) 0.59440(8) 1.000 0.0183(5) d . . . C5 C Uani 0.42487(5) 0.00761(10) 0.61520(8) 1.000 0.0183(4) d . . . C6 C Uani 0.41440(5) 0.09027(10) 0.58871(7) 1.000 0.0166(4) d . . . C7 C Uani 0.30908(5) 0.04376(11) 0.46759(8) 1.000 0.0208(5) d . . . C8 C Uani 0.30766(6) 0.00244(15) 0.40329(9) 1.000 0.0369(6) d . . . C9 C Uani 0.27568(5) 0.00823(13) 0.49053(10) 1.000 0.0327(6) d . . . C10 C Uani 0.40983(5) -0.15392(11) 0.62107(9) 1.000 0.0242(5) d . . . C11 C Uani 0.42341(6) -0.20873(12) 0.57402(10) 1.000 0.0345(6) d . . . C12 C Uani 0.44139(7) -0.15750(13) 0.68892(10) 1.000 0.0375(6) d . . . C13 C Uani 0.44491(5) 0.16303(10) 0.61402(8) 1.000 0.0197(5) d . . . C14 C Uani 0.48554(6) 0.14377(14) 0.60695(13) 1.000 0.0432(7) d . . . C15 C Uani 0.44912(7) 0.18673(16) 0.68327(10) 1.000 0.0469(8) d . . . C16 C Uani 0.36362(5) 0.31689(10) 0.56690(7) 1.000 0.0169(4) d . . . C17 C Uani 0.37204(6) 0.43907(11) 0.62772(8) 1.000 0.0267(5) d . . . C18 C Uani 0.34269(5) 0.39219(11) 0.63918(8) 1.000 0.0241(5) d . . . C19 C Uani 0.41710(6) 0.41649(11) 0.55725(9) 1.000 0.0272(5) d . . . C20 C Uani 0.40958(6) 0.50344(12) 0.52240(9) 1.000 0.0348(6) d . . . C21 C Uani 0.45855(6) 0.41081(13) 0.60902(10) 1.000 0.0358(6) d . . . C22 C Uani 0.38872(8) 0.52494(13) 0.65643(11) 1.000 0.0449(7) d . . . C23 C Uani 0.31917(6) 0.41413(14) 0.68273(9) 1.000 0.0348(6) d . . . C24 C Uani 0.31001(5) 0.24430(11) 0.59828(8) 1.000 0.0224(5) d . . . C25 C Uani 0.32587(6) 0.18667(13) 0.65789(10) 1.000 0.0352(6) d . . . C26 C Uani 0.26664(5) 0.27311(14) 0.58509(10) 1.000 0.0334(6) d . . . C27 C Uani 0.37876(5) 0.38646(10) 0.36462(7) 1.000 0.0174(4) d . . . C28 C Uani 0.34728(5) 0.44740(10) 0.35569(7) 1.000 0.0178(4) d . . . C29 C Uani 0.35390(5) 0.53561(10) 0.34799(7) 1.000 0.0187(5) d . . . C30 C Uani 0.39077(5) 0.56690(10) 0.34775(8) 1.000 0.0189(4) d . . . C31 C Uani 0.42130(5) 0.50673(10) 0.35273(8) 1.000 0.0207(5) d . . . C32 C Uani 0.41568(5) 0.41863(10) 0.36089(8) 1.000 0.0191(4) d . . . C33 C Uani 0.30527(5) 0.41978(11) 0.35383(8) 1.000 0.0222(5) d . . . C34 C Uani 0.27286(5) 0.44504(12) 0.28958(9) 1.000 0.0299(6) d . . . C35 C Uani 0.29453(6) 0.45498(12) 0.41157(10) 1.000 0.0307(6) d . . . C36 C Uani 0.39821(5) 0.66366(10) 0.34505(8) 1.000 0.0232(5) d . . . C37 C Uani 0.42371(7) 0.69713(12) 0.41223(10) 1.000 0.0367(6) d . . . C38 C Uani 0.41831(6) 0.68836(11) 0.29552(9) 1.000 0.0288(5) d . . . C39 C Uani 0.45115(5) 0.35787(11) 0.36796(9) 1.000 0.0240(5) d . . . C40 C Uani 0.48425(6) 0.36982(13) 0.43386(9) 1.000 0.0327(6) d . . . C41 C Uani 0.46816(6) 0.36611(12) 0.31217(10) 1.000 0.0324(6) d . . . C42 C Uani 0.37360(5) 0.17030(10) 0.33756(8) 1.000 0.0180(4) d . . . C43 C Uani 0.38209(5) 0.04429(11) 0.29030(8) 1.000 0.0221(5) d . . . C44 C Uani 0.35190(5) 0.08812(10) 0.24638(8) 1.000 0.0211(5) d . . . C45 C Uani 0.42893(5) 0.07754(11) 0.40700(9) 1.000 0.0253(5) d . . . C46 C Uani 0.42647(6) -0.01052(12) 0.43645(9) 1.000 0.0306(6) d . . . C47 C Uani 0.46902(6) 0.09351(13) 0.39660(11) 1.000 0.0351(6) d . . . C48 C Uani 0.39916(6) -0.04203(12) 0.28244(10) 1.000 0.0332(6) d . . . C49 C Uani 0.32684(6) 0.06092(12) 0.17926(9) 1.000 0.0287(5) d . . . C50 C Uani 0.31781(5) 0.23569(11) 0.24846(8) 1.000 0.0235(5) d . . . C51 C Uani 0.32855(7) 0.28491(13) 0.19611(10) 1.000 0.0376(7) d . . . C52 C Uani 0.27450(6) 0.20372(14) 0.22792(11) 1.000 0.0388(6) d . . . C53A C Uani 0.32074(10) 0.7094(2) 0.44519(16) 0.767(3) 0.0517(8) d DUP A 1 C54A C Uani 0.30187(10) 0.7088(2) 0.49627(17) 0.767(3) 0.0514(7) d DUP A 1 C55A C Uani 0.25987(9) 0.7451(2) 0.47455(17) 0.767(3) 0.0501(7) d DUP A 1 C53D C Uani 0.3297(2) 0.6520(6) 0.5119(5) 0.233(3) 0.0535(9) d DUP A 2 C54D C Uani 0.2897(2) 0.6886(7) 0.4753(4) 0.233(3) 0.0513(7) d DUP A 2 C55D C Uani 0.2705(3) 0.7365(6) 0.5172(5) 0.233(3) 0.0507(8) d DUP A 2 H3 H Uiso 0.34447 -0.09529 0.53016 1.000 0.0220 c RU . . H5 H Uiso 0.45026 -0.00067 0.64827 1.000 0.0220 c RU . . H7 H Uiso 0.30392 0.10714 0.45944 1.000 0.0250 c RU . . H8A H Uiso 0.31450 -0.05917 0.41018 1.000 0.0550 c RU . . H8B H Uiso 0.32713 0.03140 0.38684 1.000 0.0550 c RU . . H8C H Uiso 0.28043 0.00856 0.37156 1.000 0.0550 c RU . . H9A H Uiso 0.27741 0.03526 0.53203 1.000 0.0490 c RU . . H9B H Uiso 0.27880 -0.05464 0.49629 1.000 0.0490 c RU . . H9C H Uiso 0.24935 0.02122 0.45804 1.000 0.0490 c RU . . H10 H Uiso 0.38457 -0.18074 0.62396 1.000 0.0290 c RU . . H11A H Uiso 0.42746 -0.26872 0.58956 1.000 0.0520 c RU . . H11B H Uiso 0.44882 -0.18567 0.57142 1.000 0.0520 c RU . . H11C H Uiso 0.40268 -0.20703 0.53083 1.000 0.0520 c RU . . H12A H Uiso 0.44453 -0.21746 0.70459 1.000 0.0560 c RU . . H12B H Uiso 0.43263 -0.12119 0.71858 1.000 0.0560 c RU . . H12C H Uiso 0.46728 -0.13615 0.68718 1.000 0.0560 c RU . . H13 H Uiso 0.43380 0.21515 0.58666 1.000 0.0240 c RU . . H14A H Uiso 0.49818 0.09483 0.63498 1.000 0.0650 c RU . . H14B H Uiso 0.50297 0.19487 0.61971 1.000 0.0650 c RU . . H14C H Uiso 0.48176 0.12916 0.56157 1.000 0.0650 c RU . . H15A H Uiso 0.46800 0.23527 0.69759 1.000 0.0700 c RU . . H15B H Uiso 0.45940 0.13673 0.71167 1.000 0.0700 c RU . . H15C H Uiso 0.42269 0.20354 0.68541 1.000 0.0700 c RU . . H19 H Uiso 0.41665 0.37203 0.52368 1.000 0.0330 c RU . . H20A H Uiso 0.41622 0.55030 0.55456 1.000 0.0520 c RU . . H20B H Uiso 0.38109 0.50774 0.49527 1.000 0.0520 c RU . . H20C H Uiso 0.42658 0.50828 0.49493 1.000 0.0520 c RU . . H21A H Uiso 0.46182 0.35389 0.63004 1.000 0.0540 c RU . . H21B H Uiso 0.46119 0.45619 0.64161 1.000 0.0540 c RU . . H21C H Uiso 0.47939 0.41869 0.58882 1.000 0.0540 c RU . . H22A H Uiso 0.41825 0.52389 0.66924 1.000 0.0670 c RU . . H22B H Uiso 0.38084 0.53640 0.69473 1.000 0.0670 c RU . . H22C H Uiso 0.37798 0.57068 0.62410 1.000 0.0670 c RU . . H23A H Uiso 0.33228 0.46234 0.71121 1.000 0.0520 c RU . . H23B H Uiso 0.31812 0.36353 0.70925 1.000 0.0520 c RU . . H23C H Uiso 0.29167 0.43094 0.65635 1.000 0.0520 c RU . . H24 H Uiso 0.30996 0.20813 0.56022 1.000 0.0270 c RU . . H25A H Uiso 0.32754 0.22011 0.69690 1.000 0.0530 c RU . . H25B H Uiso 0.35277 0.16520 0.66142 1.000 0.0530 c RU . . H25C H Uiso 0.30751 0.13754 0.65381 1.000 0.0530 c RU . . H26A H Uiso 0.26397 0.29812 0.62476 1.000 0.0500 c RU . . H26B H Uiso 0.24859 0.22308 0.57157 1.000 0.0500 c RU . . H26C H Uiso 0.25937 0.31671 0.55045 1.000 0.0500 c RU . . H29 H Uiso 0.33237 0.57527 0.34276 1.000 0.0220 c RU . . H31 H Uiso 0.44646 0.52621 0.35051 1.000 0.0250 c RU . . H33 H Uiso 0.30530 0.35512 0.35676 1.000 0.0270 c RU . . H34A H Uiso 0.27064 0.50830 0.28656 1.000 0.0450 c RU . . H34B H Uiso 0.24684 0.42032 0.28794 1.000 0.0450 c RU . . H34C H Uiso 0.28037 0.42267 0.25315 1.000 0.0450 c RU . . H35A H Uiso 0.31329 0.43126 0.45209 1.000 0.0460 c RU . . H35B H Uiso 0.26687 0.43790 0.40720 1.000 0.0460 c RU . . H35C H Uiso 0.29654 0.51832 0.41241 1.000 0.0460 c RU . . H36 H Uiso 0.37143 0.69349 0.33239 1.000 0.0280 c RU . . H37A H Uiso 0.45058 0.67058 0.42513 1.000 0.0550 c RU . . H37B H Uiso 0.41057 0.68203 0.44397 1.000 0.0550 c RU . . H37C H Uiso 0.42632 0.76023 0.41063 1.000 0.0550 c RU . . H38A H Uiso 0.44533 0.66259 0.30816 1.000 0.0430 c RU . . H38B H Uiso 0.42052 0.75156 0.29403 1.000 0.0430 c RU . . H38C H Uiso 0.40200 0.66683 0.25249 1.000 0.0430 c RU . . H39 H Uiso 0.44077 0.29735 0.36678 1.000 0.0290 c RU . . H40A H Uiso 0.47320 0.35791 0.46873 1.000 0.0490 c RU . . H40B H Uiso 0.49428 0.42952 0.43774 1.000 0.0490 c RU . . H40C H Uiso 0.50650 0.32969 0.43735 1.000 0.0490 c RU . . H41A H Uiso 0.48913 0.32219 0.31714 1.000 0.0490 c RU . . H41B H Uiso 0.47984 0.42393 0.31300 1.000 0.0490 c RU . . H41C H Uiso 0.44641 0.35747 0.27062 1.000 0.0490 c RU . . H45 H Uiso 0.42698 0.12156 0.43946 1.000 0.0300 c RU . . H46A H Uiso 0.44477 -0.01188 0.48159 1.000 0.0460 c RU . . H46B H Uiso 0.43431 -0.05562 0.41137 1.000 0.0460 c RU . . H46C H Uiso 0.39873 -0.02091 0.43540 1.000 0.0460 c RU . . H47A H Uiso 0.49114 0.08568 0.43782 1.000 0.0530 c RU . . H47B H Uiso 0.46962 0.15279 0.38086 1.000 0.0530 c RU . . H47C H Uiso 0.47215 0.05237 0.36440 1.000 0.0530 c RU . . H48A H Uiso 0.38836 -0.08647 0.30423 1.000 0.0500 c RU . . H48B H Uiso 0.42865 -0.04034 0.30186 1.000 0.0500 c RU . . H48C H Uiso 0.39164 -0.05591 0.23607 1.000 0.0500 c RU . . H49A H Uiso 0.30084 0.03853 0.17981 1.000 0.0430 c RU . . H49B H Uiso 0.34102 0.01552 0.16402 1.000 0.0430 c RU . . H49C H Uiso 0.32221 0.11086 0.14994 1.000 0.0430 c RU . . H50 H Uiso 0.32090 0.27785 0.28461 1.000 0.0280 c RU . . H51A H Uiso 0.35647 0.30564 0.21384 1.000 0.0560 c RU . . H51B H Uiso 0.31029 0.33445 0.18157 1.000 0.0560 c RU . . H51C H Uiso 0.32580 0.24638 0.15917 1.000 0.0560 c RU . . H52A H Uiso 0.25605 0.25331 0.21614 1.000 0.0580 c RU . . H52B H Uiso 0.27019 0.17212 0.26401 1.000 0.0580 c RU . . H52C H Uiso 0.26930 0.16511 0.19035 1.000 0.0580 c RU . . H53A H Uiso 0.30392 0.67639 0.40749 0.767(3) 0.0780 c RUP A 1 H53B H Uiso 0.34760 0.68294 0.46204 0.767(3) 0.0780 c RUP A 1 H53C H Uiso 0.32325 0.76927 0.43208 0.767(3) 0.0780 c RUP A 1 H54A H Uiso 0.31892 0.74289 0.53387 0.767(3) 0.0620 c RUP A 1 H54B H Uiso 0.30108 0.64845 0.51116 0.767(3) 0.0620 c RUP A 1 H55A H Uiso 0.24254 0.70718 0.43975 0.767(3) 0.0600 c RUP A 1 H55B H Uiso 0.26051 0.80270 0.45501 0.767(3) 0.0600 c RUP A 1 H53D H Uiso 0.33984 0.61894 0.48226 0.233(3) 0.0800 c RUP A 2 H53E H Uiso 0.32718 0.61362 0.54616 0.233(3) 0.0800 c RUP A 2 H53F H Uiso 0.34847 0.69911 0.53154 0.233(3) 0.0800 c RUP A 2 H54D H Uiso 0.27154 0.64092 0.45276 0.233(3) 0.0620 c RUP A 2 H54E H Uiso 0.29265 0.72853 0.44169 0.233(3) 0.0620 c RUP A 2 H55D H Uiso 0.27062 0.69889 0.55399 0.233(3) 0.0610 c RUP A 2 H55E H Uiso 0.28697 0.78838 0.53545 0.233(3) 0.0610 c RUP A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Al1 0.0265(3) 0.0119(2) 0.0187(2) -0.0003(2) 0.0110(2) -0.0005(2) Al2 0.0387(3) 0.0114(2) 0.0212(3) -0.0003(2) 0.0157(2) -0.0003(2) N3 0.0303(8) 0.0159(7) 0.0193(7) -0.0031(5) 0.0091(6) -0.0010(6) N4 0.0211(7) 0.0184(7) 0.0155(6) 0.0015(5) 0.0059(5) 0.0055(5) N5 0.0216(7) 0.0163(7) 0.0226(7) -0.0043(5) 0.0093(6) -0.0008(5) N6 0.0228(7) 0.0153(6) 0.0214(7) -0.0022(5) 0.0119(6) -0.0015(5) C1 0.0170(7) 0.0138(7) 0.0174(7) -0.0003(6) 0.0094(6) 0.0008(6) C2 0.0168(7) 0.0163(7) 0.0184(7) 0.0006(6) 0.0088(6) 0.0007(6) C3 0.0196(8) 0.0150(7) 0.0223(8) 0.0001(6) 0.0092(6) -0.0023(6) C4 0.0217(8) 0.0159(8) 0.0208(8) 0.0028(6) 0.0117(6) 0.0029(6) C5 0.0173(7) 0.0200(8) 0.0174(8) 0.0016(6) 0.0057(6) 0.0026(6) C6 0.0188(8) 0.0162(7) 0.0177(7) -0.0024(6) 0.0098(6) 0.0007(6) C7 0.0170(8) 0.0182(8) 0.0255(8) 0.0024(6) 0.0049(7) -0.0008(6) C8 0.0255(9) 0.0579(13) 0.0225(9) -0.0016(9) 0.0017(7) 0.0045(9) C9 0.0183(8) 0.0408(11) 0.0384(11) 0.0083(9) 0.0086(8) -0.0018(8) C10 0.0238(8) 0.0179(8) 0.0322(9) 0.0069(7) 0.0111(7) 0.0017(7) C11 0.0401(11) 0.0190(9) 0.0434(11) -0.0010(8) 0.0125(9) 0.0070(8) C12 0.0490(12) 0.0273(10) 0.0331(10) 0.0129(8) 0.0097(9) 0.0131(9) C13 0.0181(8) 0.0168(8) 0.0232(8) -0.0018(6) 0.0054(6) -0.0004(6) C14 0.0301(10) 0.0303(10) 0.0776(16) -0.0166(10) 0.0290(11) -0.0109(8) C15 0.0573(14) 0.0522(14) 0.0337(11) -0.0209(10) 0.0187(10) -0.0315(11) C16 0.0199(8) 0.0143(7) 0.0157(7) 0.0019(6) 0.0048(6) 0.0034(6) C17 0.0406(10) 0.0189(8) 0.0187(8) -0.0044(7) 0.0075(7) 0.0047(7) C18 0.0324(9) 0.0233(9) 0.0150(8) -0.0012(6) 0.0057(7) 0.0100(7) C19 0.0346(10) 0.0215(9) 0.0276(9) -0.0075(7) 0.0131(8) -0.0110(7) C20 0.0459(11) 0.0288(10) 0.0268(10) 0.0001(8) 0.0085(8) -0.0142(8) C21 0.0351(10) 0.0249(9) 0.0449(12) -0.0022(8) 0.0100(9) -0.0084(8) C22 0.0703(15) 0.0283(11) 0.0387(12) -0.0177(9) 0.0217(11) -0.0078(10) C23 0.0408(11) 0.0427(11) 0.0226(9) -0.0039(8) 0.0127(8) 0.0144(9) C24 0.0208(8) 0.0243(8) 0.0240(8) 0.0031(7) 0.0099(7) 0.0031(7) C25 0.0314(10) 0.0354(11) 0.0388(11) 0.0156(9) 0.0117(8) 0.0027(8) C26 0.0228(9) 0.0432(11) 0.0344(10) -0.0012(9) 0.0100(8) 0.0070(8) C27 0.0248(8) 0.0136(7) 0.0141(7) -0.0008(6) 0.0068(6) -0.0015(6) C28 0.0243(8) 0.0159(7) 0.0146(7) -0.0010(6) 0.0084(6) -0.0014(6) C29 0.0237(8) 0.0160(8) 0.0173(8) 0.0005(6) 0.0080(6) 0.0027(6) C30 0.0253(8) 0.0144(8) 0.0170(7) 0.0015(6) 0.0072(6) -0.0010(6) C31 0.0213(8) 0.0178(8) 0.0237(8) 0.0005(6) 0.0084(7) -0.0021(6) C32 0.0228(8) 0.0160(8) 0.0171(7) -0.0007(6) 0.0050(6) 0.0004(6) C33 0.0256(9) 0.0171(8) 0.0276(9) -0.0013(7) 0.0140(7) -0.0017(6) C34 0.0234(9) 0.0312(10) 0.0359(10) 0.0005(8) 0.0110(8) -0.0015(7) C35 0.0355(10) 0.0278(9) 0.0379(10) -0.0048(8) 0.0244(9) -0.0041(8) C36 0.0283(9) 0.0135(8) 0.0285(9) 0.0020(7) 0.0103(7) -0.0009(6) C37 0.0611(13) 0.0203(9) 0.0310(10) -0.0048(8) 0.0185(10) -0.0106(9) C38 0.0403(10) 0.0188(8) 0.0275(9) 0.0031(7) 0.0117(8) -0.0083(7) C39 0.0234(8) 0.0167(8) 0.0311(9) -0.0005(7) 0.0081(7) 0.0015(7) C40 0.0258(9) 0.0330(10) 0.0353(10) 0.0004(8) 0.0048(8) 0.0075(8) C41 0.0343(10) 0.0285(10) 0.0380(10) -0.0036(8) 0.0167(8) 0.0058(8) C42 0.0214(8) 0.0145(7) 0.0215(8) -0.0008(6) 0.0119(6) -0.0016(6) C43 0.0260(9) 0.0172(8) 0.0266(9) -0.0077(7) 0.0133(7) -0.0032(7) C44 0.0252(8) 0.0186(8) 0.0238(8) -0.0067(7) 0.0138(7) -0.0049(6) C45 0.0248(9) 0.0224(9) 0.0260(9) -0.0051(7) 0.0049(7) 0.0046(7) C46 0.0339(10) 0.0289(10) 0.0304(10) 0.0025(8) 0.0128(8) 0.0099(8) C47 0.0236(9) 0.0267(10) 0.0509(12) -0.0022(9) 0.0072(8) 0.0023(7) C48 0.0373(10) 0.0238(9) 0.0376(11) -0.0119(8) 0.0112(9) 0.0044(8) C49 0.0338(10) 0.0264(9) 0.0260(9) -0.0081(7) 0.0102(8) -0.0033(7) C50 0.0270(9) 0.0210(8) 0.0224(8) -0.0013(7) 0.0081(7) 0.0034(7) C51 0.0530(13) 0.0290(10) 0.0338(11) 0.0084(8) 0.0186(9) 0.0084(9) C52 0.0278(10) 0.0372(11) 0.0482(12) -0.0028(9) 0.0084(9) 0.0049(8) C53A 0.0511(13) 0.0449(12) 0.0573(14) -0.0145(11) 0.0157(11) -0.0059(10) C54A 0.0516(12) 0.0441(11) 0.0550(13) -0.0099(10) 0.0132(10) -0.0070(9) C55A 0.0511(12) 0.0430(11) 0.0536(13) -0.0088(10) 0.0141(10) -0.0069(9) C53D 0.0527(15) 0.0454(15) 0.0577(16) -0.0123(14) 0.0124(14) -0.0057(13) C54D 0.0517(12) 0.0438(11) 0.0549(13) -0.0105(10) 0.0133(11) -0.0067(10) C55D 0.0514(13) 0.0435(12) 0.0542(14) -0.0101(11) 0.0135(11) -0.0070(10) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 Al2 2.4039(8) . . yes Al1 C1 2.0292(16) . . yes Al1 C16 2.0596(16) . . yes Al2 C27 2.0180(16) . . yes Al2 C42 2.0422(17) . . yes N3 C16 1.361(2) . . yes N3 C17 1.395(2) . . yes N3 C19 1.481(3) . . yes N4 C16 1.358(2) . . yes N4 C18 1.396(2) . . yes N4 C24 1.478(2) . . yes N5 C42 1.359(2) . . yes N5 C43 1.397(2) . . yes N5 C45 1.480(2) . . yes N6 C42 1.355(2) . . yes N6 C44 1.395(2) . . yes N6 C50 1.478(2) . . yes C1 C2 1.418(2) . . no C1 C6 1.413(2) . . no C2 C3 1.397(2) . . no C2 C7 1.527(2) . . no C3 C4 1.389(2) . . no C4 C5 1.387(2) . . no C4 C10 1.523(2) . . no C5 C6 1.398(2) . . no C6 C13 1.523(2) . . no C7 C8 1.526(3) . . no C7 C9 1.523(3) . . no C10 C11 1.524(3) . . no C10 C12 1.525(3) . . no C13 C14 1.515(3) . . no C13 C15 1.513(3) . . no C17 C18 1.350(3) . . no C17 C22 1.499(3) . . no C18 C23 1.491(3) . . no C19 C20 1.521(3) . . no C19 C21 1.518(3) . . no C24 C25 1.519(3) . . no C24 C26 1.519(3) . . no C27 C28 1.415(2) . . no C27 C32 1.416(3) . . no C28 C29 1.401(2) . . no C28 C33 1.524(3) . . no C29 C30 1.384(3) . . no C30 C31 1.395(2) . . no C30 C36 1.521(2) . . no C31 C32 1.394(2) . . no C32 C39 1.526(3) . . no C33 C34 1.532(3) . . no C33 C35 1.530(3) . . no C36 C37 1.530(3) . . no C36 C38 1.523(3) . . no C39 C40 1.528(3) . . no C39 C41 1.530(3) . . no C43 C44 1.350(2) . . no C43 C48 1.494(3) . . no C44 C49 1.495(3) . . no C45 C46 1.518(3) . . no C45 C47 1.519(3) . . no C50 C51 1.520(3) . . no C50 C52 1.518(3) . . no C3 H3 0.9500 . . no C5 H5 0.9500 . . no C7 H7 1.0000 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10 1.0000 . . no C11 H11A 0.9800 . . no C11 H11B 0.9800 . . no C11 H11C 0.9800 . . no C12 H12A 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no C13 H13 1.0000 . . no C14 H14A 0.9800 . . no C14 H14B 0.9800 . . no C14 H14C 0.9800 . . no C15 H15A 0.9800 . . no C15 H15B 0.9800 . . no C15 H15C 0.9800 . . no C19 H19 1.0000 . . no C20 H20A 0.9800 . . no C20 H20B 0.9800 . . no C20 H20C 0.9800 . . no C21 H21A 0.9800 . . no C21 H21B 0.9800 . . no C21 H21C 0.9800 . . no C22 H22A 0.9800 . . no C22 H22B 0.9800 . . no C22 H22C 0.9800 . . no C23 H23A 0.9800 . . no C23 H23B 0.9800 . . no C23 H23C 0.9800 . . no C24 H24 1.0000 . . no C25 H25A 0.9800 . . no C25 H25B 0.9800 . . no C25 H25C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C26 H26C 0.9800 . . no C29 H29 0.9500 . . no C31 H31 0.9500 . . no C33 H33 1.0000 . . no C34 H34A 0.9800 . . no C34 H34B 0.9800 . . no C34 H34C 0.9800 . . no C35 H35A 0.9800 . . no C35 H35B 0.9800 . . no C35 H35C 0.9800 . . no C36 H36 1.0000 . . no C37 H37A 0.9800 . . no C37 H37B 0.9800 . . no C37 H37C 0.9800 . . no C38 H38A 0.9800 . . no C38 H38B 0.9800 . . no C38 H38C 0.9800 . . no C39 H39 1.0000 . . no C40 H40A 0.9800 . . no C40 H40B 0.9800 . . no C40 H40C 0.9800 . . no C41 H41A 0.9800 . . no C41 H41B 0.9800 . . no C41 H41C 0.9800 . . no C45 H45 1.0000 . . no C46 H46A 0.9800 . . no C46 H46B 0.9800 . . no C46 H46C 0.9800 . . no C47 H47A 0.9800 . . no C47 H47B 0.9800 . . no C47 H47C 0.9800 . . no C48 H48A 0.9800 . . no C48 H48B 0.9800 . . no C48 H48C 0.9800 . . no C49 H49A 0.9800 . . no C49 H49B 0.9800 . . no C49 H49C 0.9800 . . no C50 H50 1.0000 . . no C51 H51A 0.9800 . . no C51 H51B 0.9800 . . no C51 H51C 0.9800 . . no C52 H52A 0.9800 . . no C52 H52B 0.9800 . . no C52 H52C 0.9800 . . no C53A C54A 1.475(5) . . no C54A C55A 1.499(5) . . no C55A C55A 1.500(5) . 7_566 no C53A H53A 0.9800 . . no C53A H53B 0.9800 . . no C53A H53C 0.9800 . . no C54A H54A 0.9900 . . no C54A H54B 0.9900 . . no C55A H55A 0.9900 . . no C55A H55B 0.9900 . . no C53D C54D 1.477(12) . . no C54D C55D 1.500(14) . . no C55D C55D 1.445(15) . 7_566 no C53D H53D 0.9800 . . no C53D H53E 0.9800 . . no C53D H53F 0.9800 . . no C54D H54D 0.9900 . . no C54D H54E 0.9900 . . no C55D H55D 0.9900 . . no C55D H55E 0.9900 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Al2 Al1 C1 123.56(5) . . . yes Al2 Al1 C16 119.55(5) . . . yes C1 Al1 C16 110.28(6) . . . yes Al1 Al2 C27 129.55(5) . . . yes Al1 Al2 C42 114.13(5) . . . yes C27 Al2 C42 112.84(7) . . . yes C16 N3 C17 110.76(15) . . . yes C16 N3 C19 122.37(14) . . . yes C17 N3 C19 126.84(15) . . . yes C16 N4 C18 111.00(14) . . . yes C16 N4 C24 121.59(13) . . . yes C18 N4 C24 127.39(14) . . . yes C42 N5 C43 110.71(14) . . . yes C42 N5 C45 121.75(14) . . . yes C43 N5 C45 127.39(14) . . . yes C42 N6 C44 110.99(13) . . . yes C42 N6 C50 121.16(13) . . . yes C44 N6 C50 127.85(13) . . . yes Al1 C1 C2 122.68(12) . . . yes Al1 C1 C6 120.83(12) . . . yes C2 C1 C6 116.25(14) . . . no C1 C2 C3 120.90(15) . . . no C1 C2 C7 121.17(14) . . . no C3 C2 C7 117.93(15) . . . no C2 C3 C4 122.19(15) . . . no C3 C4 C5 117.41(15) . . . no C3 C4 C10 119.37(15) . . . no C5 C4 C10 123.20(16) . . . no C4 C5 C6 121.68(16) . . . no C1 C6 C5 121.53(15) . . . no C1 C6 C13 120.63(14) . . . no C5 C6 C13 117.84(15) . . . no C2 C7 C8 111.79(15) . . . no C2 C7 C9 111.90(14) . . . no C8 C7 C9 111.05(16) . . . no C4 C10 C11 110.43(15) . . . no C4 C10 C12 114.25(15) . . . no C11 C10 C12 110.11(16) . . . no C6 C13 C14 113.02(15) . . . no C6 C13 C15 111.26(16) . . . no C14 C13 C15 111.58(18) . . . no Al1 C16 N3 130.30(13) . . . yes Al1 C16 N4 124.59(12) . . . yes N3 C16 N4 104.77(13) . . . yes N3 C17 C18 106.91(15) . . . yes N3 C17 C22 125.29(19) . . . yes C18 C17 C22 127.80(19) . . . no N4 C18 C17 106.56(15) . . . yes N4 C18 C23 125.39(16) . . . yes C17 C18 C23 128.05(17) . . . no N3 C19 C20 112.70(16) . . . yes N3 C19 C21 111.78(15) . . . yes C20 C19 C21 112.71(16) . . . no N4 C24 C25 111.03(14) . . . yes N4 C24 C26 113.03(15) . . . yes C25 C24 C26 113.03(16) . . . no Al2 C27 C28 124.00(13) . . . yes Al2 C27 C32 117.57(12) . . . yes C28 C27 C32 116.59(14) . . . no C27 C28 C29 120.62(16) . . . no C27 C28 C33 121.55(14) . . . no C29 C28 C33 117.83(15) . . . no C28 C29 C30 122.19(16) . . . no C29 C30 C31 117.60(15) . . . no C29 C30 C36 121.07(15) . . . no C31 C30 C36 121.28(16) . . . no C30 C31 C32 121.42(17) . . . no C27 C32 C31 121.39(16) . . . no C27 C32 C39 120.75(14) . . . no C31 C32 C39 117.83(16) . . . no C28 C33 C34 111.74(14) . . . no C28 C33 C35 112.44(14) . . . no C34 C33 C35 110.52(15) . . . no C30 C36 C37 110.35(14) . . . no C30 C36 C38 113.55(14) . . . no C37 C36 C38 109.46(16) . . . no C32 C39 C40 111.10(15) . . . no C32 C39 C41 113.03(15) . . . no C40 C39 C41 111.21(16) . . . no Al2 C42 N5 127.43(12) . . . yes Al2 C42 N6 127.65(12) . . . yes N5 C42 N6 104.91(13) . . . yes N5 C43 C44 106.72(15) . . . yes N5 C43 C48 125.27(16) . . . yes C44 C43 C48 128.01(16) . . . no N6 C44 C43 106.67(14) . . . yes N6 C44 C49 124.95(15) . . . yes C43 C44 C49 128.36(15) . . . no N5 C45 C46 113.60(15) . . . yes N5 C45 C47 110.31(15) . . . yes C46 C45 C47 113.27(16) . . . no N6 C50 C51 111.06(16) . . . yes N6 C50 C52 112.01(15) . . . yes C51 C50 C52 114.61(16) . . . no C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C4 C5 H5 119.00 . . . no C6 C5 H5 119.00 . . . no C2 C7 H7 107.00 . . . no C8 C7 H7 107.00 . . . no C9 C7 H7 107.00 . . . no C7 C8 H8A 109.00 . . . no C7 C8 H8B 109.00 . . . no C7 C8 H8C 109.00 . . . no H8A C8 H8B 109.00 . . . no H8A C8 H8C 109.00 . . . no H8B C8 H8C 109.00 . . . no C7 C9 H9A 109.00 . . . no C7 C9 H9B 109.00 . . . no C7 C9 H9C 109.00 . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 109.00 . . . no H9B C9 H9C 109.00 . . . no C4 C10 H10 107.00 . . . no C11 C10 H10 107.00 . . . no C12 C10 H10 107.00 . . . no C10 C11 H11A 109.00 . . . no C10 C11 H11B 109.00 . . . no C10 C11 H11C 109.00 . . . no H11A C11 H11B 109.00 . . . no H11A C11 H11C 109.00 . . . no H11B C11 H11C 109.00 . . . no C10 C12 H12A 109.00 . . . no C10 C12 H12B 109.00 . . . no C10 C12 H12C 109.00 . . . no H12A C12 H12B 109.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 109.00 . . . no C6 C13 H13 107.00 . . . no C14 C13 H13 107.00 . . . no C15 C13 H13 107.00 . . . no C13 C14 H14A 109.00 . . . no C13 C14 H14B 109.00 . . . no C13 C14 H14C 109.00 . . . no H14A C14 H14B 109.00 . . . no H14A C14 H14C 109.00 . . . no H14B C14 H14C 109.00 . . . no C13 C15 H15A 109.00 . . . no C13 C15 H15B 109.00 . . . no C13 C15 H15C 109.00 . . . no H15A C15 H15B 109.00 . . . no H15A C15 H15C 109.00 . . . no H15B C15 H15C 109.00 . . . no N3 C19 H19 106.00 . . . no C20 C19 H19 106.00 . . . no C21 C19 H19 106.00 . . . no C19 C20 H20A 109.00 . . . no C19 C20 H20B 109.00 . . . no C19 C20 H20C 109.00 . . . no H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 109.00 . . . no C19 C21 H21A 109.00 . . . no C19 C21 H21B 109.00 . . . no C19 C21 H21C 109.00 . . . no H21A C21 H21B 109.00 . . . no H21A C21 H21C 109.00 . . . no H21B C21 H21C 109.00 . . . no C17 C22 H22A 109.00 . . . no C17 C22 H22B 109.00 . . . no C17 C22 H22C 109.00 . . . no H22A C22 H22B 109.00 . . . no H22A C22 H22C 109.00 . . . no H22B C22 H22C 109.00 . . . no C18 C23 H23A 109.00 . . . no C18 C23 H23B 109.00 . . . no C18 C23 H23C 109.00 . . . no H23A C23 H23B 109.00 . . . no H23A C23 H23C 109.00 . . . no H23B C23 H23C 109.00 . . . no N4 C24 H24 106.00 . . . no C25 C24 H24 106.00 . . . no C26 C24 H24 106.00 . . . no C24 C25 H25A 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no H25A C25 H25B 109.00 . . . no H25A C25 H25C 109.00 . . . no H25B C25 H25C 109.00 . . . no C24 C26 H26A 109.00 . . . no C24 C26 H26B 109.00 . . . no C24 C26 H26C 109.00 . . . no H26A C26 H26B 109.00 . . . no H26A C26 H26C 109.00 . . . no H26B C26 H26C 109.00 . . . no C28 C29 H29 119.00 . . . no C30 C29 H29 119.00 . . . no C30 C31 H31 119.00 . . . no C32 C31 H31 119.00 . . . no C28 C33 H33 107.00 . . . no C34 C33 H33 107.00 . . . no C35 C33 H33 107.00 . . . no C33 C34 H34A 109.00 . . . no C33 C34 H34B 109.00 . . . no C33 C34 H34C 109.00 . . . no H34A C34 H34B 109.00 . . . no H34A C34 H34C 109.00 . . . no H34B C34 H34C 109.00 . . . no C33 C35 H35A 109.00 . . . no C33 C35 H35B 109.00 . . . no C33 C35 H35C 109.00 . . . no H35A C35 H35B 109.00 . . . no H35A C35 H35C 109.00 . . . no H35B C35 H35C 109.00 . . . no C30 C36 H36 108.00 . . . no C37 C36 H36 108.00 . . . no C38 C36 H36 108.00 . . . no C36 C37 H37A 109.00 . . . no C36 C37 H37B 109.00 . . . no C36 C37 H37C 109.00 . . . no H37A C37 H37B 109.00 . . . no H37A C37 H37C 109.00 . . . no H37B C37 H37C 109.00 . . . no C36 C38 H38A 109.00 . . . no C36 C38 H38B 109.00 . . . no C36 C38 H38C 109.00 . . . no H38A C38 H38B 109.00 . . . no H38A C38 H38C 109.00 . . . no H38B C38 H38C 109.00 . . . no C32 C39 H39 107.00 . . . no C40 C39 H39 107.00 . . . no C41 C39 H39 107.00 . . . no C39 C40 H40A 109.00 . . . no C39 C40 H40B 109.00 . . . no C39 C40 H40C 109.00 . . . no H40A C40 H40B 109.00 . . . no H40A C40 H40C 109.00 . . . no H40B C40 H40C 109.00 . . . no C39 C41 H41A 109.00 . . . no C39 C41 H41B 109.00 . . . no C39 C41 H41C 109.00 . . . no H41A C41 H41B 109.00 . . . no H41A C41 H41C 109.00 . . . no H41B C41 H41C 109.00 . . . no N5 C45 H45 106.00 . . . no C46 C45 H45 106.00 . . . no C47 C45 H45 106.00 . . . no C45 C46 H46A 109.00 . . . no C45 C46 H46B 109.00 . . . no C45 C46 H46C 109.00 . . . no H46A C46 H46B 109.00 . . . no H46A C46 H46C 109.00 . . . no H46B C46 H46C 109.00 . . . no C45 C47 H47A 109.00 . . . no C45 C47 H47B 109.00 . . . no C45 C47 H47C 109.00 . . . no H47A C47 H47B 109.00 . . . no H47A C47 H47C 109.00 . . . no H47B C47 H47C 109.00 . . . no C43 C48 H48A 109.00 . . . no C43 C48 H48B 109.00 . . . no C43 C48 H48C 109.00 . . . no H48A C48 H48B 109.00 . . . no H48A C48 H48C 109.00 . . . no H48B C48 H48C 109.00 . . . no C44 C49 H49A 109.00 . . . no C44 C49 H49B 109.00 . . . no C44 C49 H49C 109.00 . . . no H49A C49 H49B 109.00 . . . no H49A C49 H49C 109.00 . . . no H49B C49 H49C 109.00 . . . no N6 C50 H50 106.00 . . . no C51 C50 H50 106.00 . . . no C52 C50 H50 106.00 . . . no C50 C51 H51A 109.00 . . . no C50 C51 H51B 109.00 . . . no C50 C51 H51C 109.00 . . . no H51A C51 H51B 109.00 . . . no H51A C51 H51C 109.00 . . . no H51B C51 H51C 109.00 . . . no C50 C52 H52A 109.00 . . . no C50 C52 H52B 109.00 . . . no C50 C52 H52C 109.00 . . . no H52A C52 H52B 109.00 . . . no H52A C52 H52C 109.00 . . . no H52B C52 H52C 109.00 . . . no C53A C54A C55A 113.7(3) . . . no C54A C55A C55A 116.9(3) . . 7_566 no C54A C53A H53A 109.00 . . . no C54A C53A H53B 109.00 . . . no C54A C53A H53C 109.00 . . . no H53A C53A H53B 109.00 . . . no H53A C53A H53C 109.00 . . . no H53B C53A H53C 109.00 . . . no C53A C54A H54A 109.00 . . . no C53A C54A H54B 109.00 . . . no C55A C54A H54A 109.00 . . . no C55A C54A H54B 109.00 . . . no H54A C54A H54B 108.00 . . . no C54A C55A H55A 108.00 . . . no C54A C55A H55B 108.00 . . . no H55A C55A H55B 107.00 . . . no C55A C55A H55A 108.00 7_566 . . no C55A C55A H55B 108.00 7_566 . . no C53D C54D C55D 113.5(8) . . . no C54D C55D C55D 113.5(8) . . 7_566 no C54D C53D H53D 109.00 . . . no C54D C53D H53E 109.00 . . . no C54D C53D H53F 109.00 . . . no H53D C53D H53E 109.00 . . . no H53D C53D H53F 110.00 . . . no H53E C53D H53F 110.00 . . . no C53D C54D H54D 109.00 . . . no C53D C54D H54E 109.00 . . . no C55D C54D H54D 109.00 . . . no C55D C54D H54E 109.00 . . . no H54D C54D H54E 108.00 . . . no C54D C55D H55D 109.00 . . . no C54D C55D H55E 109.00 . . . no H55D C55D H55E 108.00 . . . no C55D C55D H55D 109.00 7_566 . . no C55D C55D H55E 109.00 7_566 . . no 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 C1 Al1 Al2 C27 -167.04(9) . . . . no C1 Al1 Al2 C42 35.81(9) . . . . no C16 Al1 Al2 C27 -18.39(10) . . . . no C16 Al1 Al2 C42 -175.54(8) . . . . no Al2 Al1 C1 C2 -85.75(15) . . . . no Al2 Al1 C1 C6 88.44(13) . . . . no C16 Al1 C1 C2 123.09(14) . . . . no C16 Al1 C1 C6 -62.71(15) . . . . no Al2 Al1 C16 N3 -27.69(18) . . . . no Al2 Al1 C16 N4 144.55(11) . . . . no C1 Al1 C16 N3 124.78(15) . . . . no C1 Al1 C16 N4 -62.97(15) . . . . no Al1 Al2 C27 C28 -45.32(15) . . . . no Al1 Al2 C27 C32 118.67(12) . . . . no C42 Al2 C27 C28 112.06(13) . . . . no C42 Al2 C27 C32 -83.95(13) . . . . no Al1 Al2 C42 N5 -63.04(17) . . . . no Al1 Al2 C42 N6 115.25(15) . . . . no C27 Al2 C42 N5 135.92(15) . . . . no C27 Al2 C42 N6 -45.79(18) . . . . no C19 N3 C16 N4 178.29(14) . . . . no C19 N3 C17 C22 1.8(3) . . . . no C16 N3 C19 C20 123.42(17) . . . . no C17 N3 C19 C20 -58.8(2) . . . . no C16 N3 C19 C21 -108.43(18) . . . . no C16 N3 C17 C18 -0.2(2) . . . . no C19 N3 C17 C18 -178.15(16) . . . . no C16 N3 C17 C22 179.75(18) . . . . no C17 N3 C16 N4 0.21(18) . . . . no C17 N3 C16 Al1 173.62(13) . . . . no C19 N3 C16 Al1 -8.3(2) . . . . no C17 N3 C19 C21 69.3(2) . . . . no C18 N4 C24 C26 51.9(2) . . . . no C24 N4 C16 N3 -178.52(14) . . . . no C24 N4 C16 Al1 7.6(2) . . . . no C18 N4 C16 Al1 -174.06(11) . . . . no C24 N4 C18 C23 -2.2(3) . . . . no C18 N4 C16 N3 -0.17(17) . . . . no C16 N4 C24 C25 101.77(18) . . . . no C18 N4 C24 C25 -76.3(2) . . . . no C16 N4 C24 C26 -130.00(16) . . . . no C16 N4 C18 C23 179.62(16) . . . . no C16 N4 C18 C17 0.1(2) . . . . no C24 N4 C18 C17 178.30(15) . . . . no C43 N5 C45 C46 -54.4(2) . . . . no C42 N5 C45 C47 -101.11(19) . . . . no C42 N5 C45 C46 130.47(17) . . . . no C43 N5 C42 N6 0.64(19) . . . . no C45 N5 C42 N6 176.53(15) . . . . no C45 N5 C43 C48 3.8(3) . . . . no C42 N5 C43 C44 -0.8(2) . . . . no C45 N5 C43 C44 -176.38(16) . . . . no C42 N5 C43 C48 179.40(17) . . . . no C43 N5 C45 C47 74.0(2) . . . . no C43 N5 C42 Al2 179.24(13) . . . . no C45 N5 C42 Al2 -4.9(2) . . . . no C44 N6 C42 N5 -0.27(19) . . . . no C44 N6 C50 C52 58.7(2) . . . . no C42 N6 C50 C52 -120.75(18) . . . . no C50 N6 C42 Al2 0.6(2) . . . . no C44 N6 C42 Al2 -178.87(13) . . . . no C44 N6 C50 C51 -70.9(2) . . . . no C42 N6 C44 C49 178.27(17) . . . . no C50 N6 C44 C49 -1.2(3) . . . . no C42 N6 C44 C43 -0.2(2) . . . . no C50 N6 C44 C43 -179.65(16) . . . . no C42 N6 C50 C51 109.68(18) . . . . no C50 N6 C42 N5 179.22(14) . . . . no Al1 C1 C6 C5 -175.89(13) . . . . no C6 C1 C2 C3 0.0(2) . . . . no C2 C1 C6 C13 179.18(15) . . . . no Al1 C1 C6 C13 4.6(2) . . . . no Al1 C1 C2 C7 -5.6(2) . . . . no C6 C1 C2 C7 179.93(15) . . . . no C2 C1 C6 C5 -1.3(2) . . . . no Al1 C1 C2 C3 174.40(13) . . . . no C3 C2 C7 C9 53.7(2) . . . . no C3 C2 C7 C8 -71.6(2) . . . . no C7 C2 C3 C4 -178.49(16) . . . . no C1 C2 C7 C9 -126.26(17) . . . . no C1 C2 C7 C8 108.47(18) . . . . no C1 C2 C3 C4 1.5(3) . . . . no C2 C3 C4 C10 179.83(16) . . . . no C2 C3 C4 C5 -1.5(3) . . . . no C5 C4 C10 C11 -100.8(2) . . . . no C10 C4 C5 C6 178.70(16) . . . . no C3 C4 C10 C12 -157.40(18) . . . . no C3 C4 C10 C11 77.8(2) . . . . no C5 C4 C10 C12 24.0(3) . . . . no C3 C4 C5 C6 0.1(3) . . . . no C4 C5 C6 C13 -179.13(16) . . . . no C4 C5 C6 C1 1.4(3) . . . . no C5 C6 C13 C15 -69.7(2) . . . . no C1 C6 C13 C14 -123.75(19) . . . . no C5 C6 C13 C14 56.8(2) . . . . no C1 C6 C13 C15 109.80(18) . . . . no C22 C17 C18 C23 0.6(3) . . . . no N3 C17 C18 N4 0.07(19) . . . . no N3 C17 C18 C23 -179.47(17) . . . . no C22 C17 C18 N4 -179.86(18) . . . . no Al2 C27 C28 C33 -20.2(2) . . . . no C32 C27 C28 C29 -4.1(2) . . . . no Al2 C27 C28 C29 160.01(11) . . . . no C28 C27 C32 C39 -178.31(14) . . . . no C28 C27 C32 C31 3.7(2) . . . . no Al2 C27 C32 C31 -161.46(13) . . . . no C32 C27 C28 C33 175.63(14) . . . . no Al2 C27 C32 C39 16.5(2) . . . . no C27 C28 C33 C35 113.91(17) . . . . no C29 C28 C33 C34 58.63(19) . . . . no C27 C28 C33 C34 -121.13(16) . . . . no C27 C28 C29 C30 1.0(2) . . . . no C33 C28 C29 C30 -178.78(14) . . . . no C29 C28 C33 C35 -66.33(19) . . . . no C28 C29 C30 C36 -174.77(14) . . . . no C28 C29 C30 C31 2.7(2) . . . . no C36 C30 C31 C32 174.36(15) . . . . no C29 C30 C36 C38 -133.43(17) . . . . no C29 C30 C31 C32 -3.1(2) . . . . no C31 C30 C36 C38 49.2(2) . . . . no C29 C30 C36 C37 103.25(19) . . . . no C31 C30 C36 C37 -74.1(2) . . . . no C30 C31 C32 C39 -178.17(15) . . . . no C30 C31 C32 C27 -0.1(3) . . . . no C31 C32 C39 C41 -54.3(2) . . . . no C31 C32 C39 C40 71.5(2) . . . . no C27 C32 C39 C41 127.67(17) . . . . no C27 C32 C39 C40 -106.50(18) . . . . no C48 C43 C44 N6 -179.61(18) . . . . no C48 C43 C44 C49 2.0(3) . . . . no N5 C43 C44 C49 -177.83(18) . . . . no N5 C43 C44 N6 0.58(19) . . . . no C53A C54A C55A C55A -174.1(3) . . . 7_566 no C54A C55A C55A C54A -180.0(3) . . 7_566 7_566 no # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; _shelx_res_file ; TITL WeeCa9_0ma_a.res in C2/c WeeCa9_0ma.res created by SHELXL-2016/6 at 17:22:50 on 25-Oct-2019 CELL 0.71073 35.1261 15.4352 21.8147 90.000 109.512 90.000 ZERR 8.00 0.0032 0.0011 0.0017 0.000 0.004 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N AL UNIT 440 744 32 16 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.140 SIZE 0.128 0.133 0.173 L.S. 2 FMAP 2 ACTA HTAB CONF OMIT 0 0 2 ! affected by beamstop OMIT -3 1 1 ! affected by beamstop OMIT 14 0 0 ! affected by beamstop OMIT 12 0 0 ! affected by beamstop PLAN 5 BOND $H WGHT 0.068000 17.460999 FVAR 0.25214 0.76651 0.26515 AL1 4 0.363610 0.225138 0.498337 11.00000 0.02654 0.01194 = 0.01873 -0.00029 0.01096 -0.00046 C1 1 0.376692 0.106618 0.540392 11.00000 0.01695 0.01383 = 0.01740 -0.00031 0.00939 0.00079 AL2 4 0.379283 0.267620 0.403454 11.00000 0.03874 0.01142 = 0.02123 -0.00034 0.01571 -0.00032 C2 1 0.350663 0.034322 0.519497 11.00000 0.01681 0.01635 = 0.01836 0.00061 0.00877 0.00067 N3 3 0.384617 0.392325 0.583198 11.00000 0.03032 0.01594 = 0.01935 -0.00306 0.00908 -0.00097 C3 1 0.362317 -0.047893 0.545901 11.00000 0.01959 0.01501 = 0.02231 0.00007 0.00915 -0.00234 AFIX 43 H3 2 0.344467 -0.095295 0.530164 11.00000 -1.20000 AFIX 0 N4 3 0.337834 0.317306 0.601433 11.00000 0.02114 0.01843 = 0.01546 0.00145 0.00587 0.00554 C4 1 0.399137 -0.062620 0.594398 11.00000 0.02175 0.01591 = 0.02081 0.00279 0.01170 0.00292 N5 3 0.394979 0.095242 0.346400 11.00000 0.02165 0.01628 = 0.02263 -0.00426 0.00925 -0.00078 C5 1 0.424874 0.007607 0.615196 11.00000 0.01730 0.01996 = 0.01739 0.00158 0.00575 0.00256 AFIX 43 H5 2 0.450264 -0.000670 0.648273 11.00000 -1.20000 AFIX 0 C6 1 0.414397 0.090275 0.588713 11.00000 0.01881 0.01622 = 0.01765 -0.00244 0.00979 0.00072 N6 3 0.347125 0.165420 0.276106 11.00000 0.02281 0.01532 = 0.02136 -0.00218 0.01191 -0.00154 C8 1 0.307661 0.002440 0.403286 11.00000 0.02552 0.05792 = 0.02250 -0.00159 0.00172 0.00446 AFIX 137 H8A 2 0.314503 -0.059165 0.410176 11.00000 -1.50000 H8B 2 0.327135 0.031400 0.386838 11.00000 -1.50000 H8C 2 0.280434 0.008561 0.371561 11.00000 -1.50000 AFIX 0 C7 1 0.309082 0.043758 0.467594 11.00000 0.01704 0.01818 = 0.02549 0.00239 0.00490 -0.00077 AFIX 13 H7 2 0.303921 0.107138 0.459439 11.00000 -1.20000 AFIX 0 C9 1 0.275681 0.008233 0.490532 11.00000 0.01827 0.04079 = 0.03842 0.00834 0.00860 -0.00178 AFIX 137 H9A 2 0.277411 0.035258 0.532028 11.00000 -1.50000 H9B 2 0.278796 -0.054642 0.496288 11.00000 -1.50000 H9C 2 0.249345 0.021224 0.458038 11.00000 -1.50000 AFIX 0 C20 1 0.409577 0.503439 0.522404 11.00000 0.04588 0.02881 = 0.02678 0.00006 0.00847 -0.01423 AFIX 137 H20A 2 0.416221 0.550302 0.554560 11.00000 -1.50000 H20B 2 0.381090 0.507737 0.495271 11.00000 -1.50000 H20C 2 0.426578 0.508285 0.494932 11.00000 -1.50000 AFIX 0 C21 1 0.458548 0.410810 0.609018 11.00000 0.03512 0.02490 = 0.04492 -0.00223 0.00996 -0.00836 AFIX 137 H21A 2 0.461819 0.353886 0.630045 11.00000 -1.50000 H21B 2 0.461194 0.456186 0.641606 11.00000 -1.50000 H21C 2 0.479391 0.418693 0.588821 11.00000 -1.50000 AFIX 0 C22 1 0.388722 0.524943 0.656431 11.00000 0.07030 0.02834 = 0.03869 -0.01772 0.02171 -0.00775 AFIX 137 H22A 2 0.418248 0.523894 0.669237 11.00000 -1.50000 H22B 2 0.380842 0.536395 0.694731 11.00000 -1.50000 H22C 2 0.377984 0.570676 0.624095 11.00000 -1.50000 AFIX 0 C23 1 0.319171 0.414132 0.682731 11.00000 0.04080 0.04271 = 0.02261 -0.00387 0.01275 0.01441 AFIX 137 H23A 2 0.332275 0.462342 0.711205 11.00000 -1.50000 H23B 2 0.318116 0.363532 0.709251 11.00000 -1.50000 H23C 2 0.291667 0.430940 0.656354 11.00000 -1.50000 AFIX 0 C24 1 0.310014 0.244302 0.598282 11.00000 0.02082 0.02432 = 0.02397 0.00312 0.00990 0.00312 AFIX 13 H24 2 0.309955 0.208129 0.560221 11.00000 -1.20000 AFIX 0 C25 1 0.325867 0.186672 0.657893 11.00000 0.03143 0.03538 = 0.03877 0.01562 0.01175 0.00269 AFIX 137 H25A 2 0.327541 0.220109 0.696898 11.00000 -1.50000 H25B 2 0.352772 0.165196 0.661419 11.00000 -1.50000 H25C 2 0.307511 0.137540 0.653810 11.00000 -1.50000 AFIX 0 C26 1 0.266635 0.273108 0.585091 11.00000 0.02279 0.04321 = 0.03437 -0.00120 0.00997 0.00698 AFIX 137 H26A 2 0.263975 0.298116 0.624755 11.00000 -1.50000 H26B 2 0.248587 0.223075 0.571566 11.00000 -1.50000 H26C 2 0.259369 0.316709 0.550446 11.00000 -1.50000 AFIX 0 C27 1 0.378764 0.386464 0.364621 11.00000 0.02483 0.01355 = 0.01405 -0.00075 0.00676 -0.00154 C28 1 0.347285 0.447395 0.355690 11.00000 0.02425 0.01590 = 0.01456 -0.00102 0.00837 -0.00140 C29 1 0.353903 0.535609 0.347991 11.00000 0.02372 0.01597 = 0.01728 0.00052 0.00800 0.00270 AFIX 43 H29 2 0.332365 0.575271 0.342764 11.00000 -1.20000 AFIX 0 C30 1 0.390772 0.566899 0.347747 11.00000 0.02527 0.01437 = 0.01702 0.00149 0.00716 -0.00096 C31 1 0.421302 0.506730 0.352728 11.00000 0.02132 0.01782 = 0.02365 0.00052 0.00843 -0.00213 AFIX 43 H31 2 0.446463 0.526214 0.350508 11.00000 -1.20000 AFIX 0 C32 1 0.415677 0.418633 0.360895 11.00000 0.02283 0.01600 = 0.01705 -0.00067 0.00504 0.00045 C33 1 0.305272 0.419779 0.353829 11.00000 0.02558 0.01713 = 0.02756 -0.00132 0.01400 -0.00170 AFIX 13 H33 2 0.305303 0.355123 0.356756 11.00000 -1.20000 AFIX 0 C34 1 0.272863 0.445043 0.289583 11.00000 0.02338 0.03119 = 0.03592 0.00045 0.01100 -0.00147 AFIX 137 H34A 2 0.270645 0.508303 0.286556 11.00000 -1.50000 H34B 2 0.246843 0.420320 0.287941 11.00000 -1.50000 H34C 2 0.280367 0.422669 0.253148 11.00000 -1.50000 AFIX 0 C35 1 0.294529 0.454983 0.411574 11.00000 0.03545 0.02777 = 0.03790 -0.00476 0.02444 -0.00409 AFIX 137 H35A 2 0.313289 0.431263 0.452090 11.00000 -1.50000 H35B 2 0.266873 0.437903 0.407203 11.00000 -1.50000 H35C 2 0.296545 0.518325 0.412407 11.00000 -1.50000 AFIX 0 C36 1 0.398213 0.663656 0.345050 11.00000 0.02834 0.01349 = 0.02847 0.00196 0.01032 -0.00093 AFIX 13 H36 2 0.371426 0.693488 0.332387 11.00000 -1.20000 AFIX 0 C37 1 0.423709 0.697131 0.412235 11.00000 0.06107 0.02027 = 0.03104 -0.00476 0.01847 -0.01057 AFIX 137 H37A 2 0.450577 0.670579 0.425135 11.00000 -1.50000 H37B 2 0.410567 0.682027 0.443974 11.00000 -1.50000 H37C 2 0.426318 0.760233 0.410634 11.00000 -1.50000 AFIX 0 C38 1 0.418306 0.688362 0.295515 11.00000 0.04026 0.01884 = 0.02752 0.00310 0.01166 -0.00827 AFIX 137 H38A 2 0.445329 0.662590 0.308163 11.00000 -1.50000 H38B 2 0.420518 0.751562 0.294026 11.00000 -1.50000 H38C 2 0.401998 0.666827 0.252491 11.00000 -1.50000 AFIX 0 C39 1 0.451147 0.357873 0.367957 11.00000 0.02342 0.01668 = 0.03112 -0.00053 0.00806 0.00152 AFIX 13 H39 2 0.440767 0.297353 0.366781 11.00000 -1.20000 AFIX 0 C40 1 0.484251 0.369821 0.433856 11.00000 0.02576 0.03303 = 0.03528 0.00035 0.00481 0.00752 AFIX 137 H40A 2 0.473201 0.357914 0.468728 11.00000 -1.50000 H40B 2 0.494279 0.429520 0.437740 11.00000 -1.50000 H40C 2 0.506499 0.329690 0.437352 11.00000 -1.50000 AFIX 0 C41 1 0.468161 0.366107 0.312166 11.00000 0.03431 0.02853 = 0.03798 -0.00364 0.01669 0.00581 AFIX 137 H41A 2 0.489129 0.322190 0.317139 11.00000 -1.50000 H41B 2 0.479844 0.423933 0.313000 11.00000 -1.50000 H41C 2 0.446408 0.357474 0.270620 11.00000 -1.50000 AFIX 0 C42 1 0.373599 0.170302 0.337561 11.00000 0.02145 0.01453 = 0.02148 -0.00085 0.01194 -0.00158 C43 1 0.382090 0.044287 0.290299 11.00000 0.02597 0.01718 = 0.02661 -0.00772 0.01331 -0.00317 C44 1 0.351904 0.088122 0.246385 11.00000 0.02525 0.01857 = 0.02376 -0.00672 0.01378 -0.00487 C45 1 0.428932 0.077540 0.407002 11.00000 0.02484 0.02237 = 0.02603 -0.00514 0.00487 0.00463 AFIX 13 H45 2 0.426982 0.121557 0.439459 11.00000 -1.20000 AFIX 0 C46 1 0.426466 -0.010523 0.436450 11.00000 0.03393 0.02885 = 0.03036 0.00246 0.01278 0.00987 AFIX 137 H46A 2 0.444765 -0.011881 0.481589 11.00000 -1.50000 H46B 2 0.434311 -0.055621 0.411374 11.00000 -1.50000 H46C 2 0.398731 -0.020912 0.435396 11.00000 -1.50000 AFIX 0 C47 1 0.469017 0.093512 0.396598 11.00000 0.02357 0.02666 = 0.05088 -0.00215 0.00721 0.00234 AFIX 137 H47A 2 0.491141 0.085676 0.437821 11.00000 -1.50000 H47B 2 0.469619 0.152794 0.380864 11.00000 -1.50000 H47C 2 0.472146 0.052366 0.364398 11.00000 -1.50000 AFIX 0 C48 1 0.399156 -0.042034 0.282437 11.00000 0.03730 0.02383 = 0.03762 -0.01194 0.01117 0.00441 AFIX 137 H48A 2 0.388364 -0.086465 0.304230 11.00000 -1.50000 H48B 2 0.428652 -0.040340 0.301858 11.00000 -1.50000 H48C 2 0.391644 -0.055911 0.236068 11.00000 -1.50000 AFIX 0 C49 1 0.326836 0.060915 0.179258 11.00000 0.03379 0.02638 = 0.02603 -0.00809 0.01025 -0.00328 AFIX 137 H49A 2 0.300845 0.038532 0.179811 11.00000 -1.50000 H49B 2 0.341019 0.015516 0.164018 11.00000 -1.50000 H49C 2 0.322212 0.110862 0.149939 11.00000 -1.50000 AFIX 0 C50 1 0.317812 0.235693 0.248458 11.00000 0.02696 0.02099 = 0.02235 -0.00133 0.00808 0.00336 AFIX 13 H50 2 0.320900 0.277854 0.284608 11.00000 -1.20000 AFIX 0 C51 1 0.328547 0.284913 0.196108 11.00000 0.05297 0.02896 = 0.03384 0.00842 0.01861 0.00838 AFIX 137 H51A 2 0.356468 0.305640 0.213836 11.00000 -1.50000 H51B 2 0.310294 0.334448 0.181572 11.00000 -1.50000 H51C 2 0.325800 0.246380 0.159171 11.00000 -1.50000 AFIX 0 C52 1 0.274503 0.203725 0.227921 11.00000 0.02781 0.03719 = 0.04825 -0.00282 0.00838 0.00491 AFIX 137 H52A 2 0.256054 0.253306 0.216141 11.00000 -1.50000 H52B 2 0.270192 0.172119 0.264011 11.00000 -1.50000 H52C 2 0.269295 0.165106 0.190349 11.00000 -1.50000 AFIX 0 Part 1 21.000 SIMU 0.001 C53A > C55A C53D > C55D DELU 0.005 C53A > C55A C53D > C55D RIGU 0.01 C53A > C55A C53D > C55D SAME 0.001 C53D C54D C55D C53A C54A C55A C53A 1 0.320745 0.709403 0.445185 21.00000 0.05105 0.04489 = 0.05732 -0.01454 0.01567 -0.00593 AFIX 137 H53A 2 0.303917 0.676390 0.407495 21.00000 -1.50000 H53B 2 0.347604 0.682941 0.462037 21.00000 -1.50000 H53C 2 0.323254 0.769274 0.432076 21.00000 -1.50000 AFIX 0 C54A 1 0.301871 0.708806 0.496274 21.00000 0.05162 0.04410 = 0.05504 -0.00988 0.01322 -0.00704 AFIX 23 H54A 2 0.318919 0.742893 0.533874 21.00000 -1.20000 H54B 2 0.301084 0.648449 0.511159 21.00000 -1.20000 AFIX 0 C55A 1 0.259866 0.745062 0.474553 21.00000 0.05113 0.04305 = 0.05355 -0.00875 0.01408 -0.00694 AFIX 23 H55A 2 0.242539 0.707184 0.439745 21.00000 -1.20000 H55B 2 0.260507 0.802698 0.455010 21.00000 -1.20000 AFIX 0 Part 2 -21.000 C53D 1 0.329650 0.651992 0.511890 -21.00000 0.05270 0.04537 = 0.05772 -0.01229 0.01235 -0.00575 AFIX 137 H53D 2 0.339836 0.618944 0.482262 -21.00000 -1.50000 H53E 2 0.327184 0.613623 0.546161 -21.00000 -1.50000 H53F 2 0.348468 0.699113 0.531542 -21.00000 -1.50000 AFIX 0 C54D 1 0.289703 0.688563 0.475318 -21.00000 0.05170 0.04382 = 0.05493 -0.01051 0.01333 -0.00674 AFIX 23 H54D 2 0.271542 0.640922 0.452762 -21.00000 -1.20000 H54E 2 0.292651 0.728532 0.441693 -21.00000 -1.20000 AFIX 0 C55D 1 0.270499 0.736528 0.517176 -21.00000 0.05137 0.04350 = 0.05419 -0.01006 0.01350 -0.00697 AFIX 23 H55D 2 0.270624 0.698887 0.553988 -21.00000 -1.20000 H55E 2 0.286967 0.788383 0.535450 -21.00000 -1.20000 AFIX 0 Part 0 C10 1 0.409829 -0.153916 0.621069 11.00000 0.02378 0.01787 = 0.03224 0.00694 0.01114 0.00175 AFIX 13 H10 2 0.384569 -0.180741 0.623956 11.00000 -1.20000 AFIX 0 C11 1 0.423410 -0.208728 0.574020 11.00000 0.04013 0.01901 = 0.04342 -0.00096 0.01252 0.00699 AFIX 137 H11A 2 0.427459 -0.268719 0.589563 11.00000 -1.50000 H11B 2 0.448822 -0.185675 0.571423 11.00000 -1.50000 H11C 2 0.402680 -0.207027 0.530828 11.00000 -1.50000 AFIX 0 C12 1 0.441387 -0.157499 0.688921 11.00000 0.04903 0.02731 = 0.03306 0.01285 0.00969 0.01311 AFIX 137 H12A 2 0.444525 -0.217460 0.704591 11.00000 -1.50000 H12B 2 0.432630 -0.121188 0.718582 11.00000 -1.50000 H12C 2 0.467282 -0.136152 0.687182 11.00000 -1.50000 AFIX 0 C13 1 0.444908 0.163027 0.614020 11.00000 0.01808 0.01676 = 0.02321 -0.00181 0.00545 -0.00045 AFIX 13 H13 2 0.433804 0.215149 0.586665 11.00000 -1.20000 AFIX 0 C14 1 0.485542 0.143773 0.606945 11.00000 0.03005 0.03032 = 0.07764 -0.01662 0.02895 -0.01093 AFIX 137 H14A 2 0.498180 0.094831 0.634980 11.00000 -1.50000 H14B 2 0.502967 0.194872 0.619710 11.00000 -1.50000 H14C 2 0.481757 0.129165 0.561570 11.00000 -1.50000 AFIX 0 C15 1 0.449123 0.186730 0.683270 11.00000 0.05729 0.05220 = 0.03368 -0.02088 0.01869 -0.03152 AFIX 137 H15A 2 0.468004 0.235271 0.697591 11.00000 -1.50000 H15B 2 0.459403 0.136729 0.711669 11.00000 -1.50000 H15C 2 0.422693 0.203544 0.685411 11.00000 -1.50000 AFIX 0 C16 1 0.363618 0.316892 0.566898 11.00000 0.01987 0.01435 = 0.01572 0.00195 0.00475 0.00337 C17 1 0.372036 0.439072 0.627718 11.00000 0.04060 0.01888 = 0.01865 -0.00437 0.00754 0.00471 C19 1 0.417097 0.416490 0.557252 11.00000 0.03458 0.02151 = 0.02757 -0.00751 0.01308 -0.01100 AFIX 13 H19 2 0.416653 0.372034 0.523675 11.00000 -1.20000 AFIX 0 C18 1 0.342692 0.392192 0.639181 11.00000 0.03242 0.02332 = 0.01503 -0.00124 0.00574 0.01000 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa9_0ma_a.res in C2/c REM R1 = 0.0471 for 8993 Fo > 4sig(Fo) and 0.0536 for all 10196 data REM 605 parameters refined using 93 restraints END WGHT 0.0680 17.4605 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.489, deepest hole -0.343, 1-sigma level 0.049 Q1 1 0.3331 0.2420 0.4293 11.00000 0.05 1.49 Q2 1 0.4085 0.2492 0.4711 11.00000 0.05 1.42 Q3 1 0.3096 0.7673 0.4104 11.00000 0.05 0.31 Q4 1 0.3914 0.2200 0.5267 11.00000 0.05 0.29 Q5 1 0.3296 0.0409 0.4915 11.00000 0.05 0.26 ; _shelx_res_checksum 69028