# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Fritz Kuhn' 'Ghada Bassioni' 'Paul Baxter' 'M. Drees' 'Alev Gunyar' 'Eberhardt Herdtweck' 'Ming-Dong Zhou.' _publ_contact_author_name 'Fritz Kuhn' _publ_contact_author_email FRITZ.KUEHN@CH.TUM.DE _publ_section_title ; Studies on bis(halogeno) dioxomolybdenum(VI)-bipyridine complexes: Synthesis and catalytic activity ; # Attachment 'Compound_11.cif' # CIF-file generated for GUNC 6011-173 # Compound 11 #=================================================================== data_GUNC-6011-173 _database_code_depnum_ccdc_archive 'CCDC 730946' #=================================================================== _audit_creation_date 25-Sep-08 _audit_creation_method 'PLATON option' _audit_update_record ; 25-Sep-08 Updated by the Author E.H. Text writing by E.H. Checkcif OK 25-Sep-08 Updated by the Author E.H. 21-Apr-09 Updated by the Author E.H. ; #=================================================================== # 5. CHEMICAL DATA #=================================================================== _chemical_name_systematic ; ; _chemical_name_common ? _chemical_formula_moiety 'C16 H16 Cl2 Mo N2 O6' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C16 H16 Cl2 Mo N2 O6' _chemical_formula_weight 499.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=================================================================== # 6. CRYSTAL DATA #=================================================================== _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4974(3) _cell_length_b 10.5235(4) _cell_length_c 11.0314(4) _cell_angle_alpha 100.241(2) _cell_angle_beta 95.708(2) _cell_angle_gamma 101.873(2) _cell_volume 940.45(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(1) _cell_measurement_reflns_used 9869 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 25.35 _exptl_crystal_description fragment _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.763 _exptl_crystal_density_method none _exptl_crystal_F_000 500 _exptl_absorpt_coefficient_mu 1.017 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6592 _exptl_absorpt_correction_T_max 0.9017 _exptl_absorpt_process_details 'SAINT (Bruker, 2008b)' _exptl_special_details ; Diffractometer operator E. Herdtweck scanspeed 10s per frame dx 35 1850 frames measured in 9 data sets phi-scan with delta_phi = 1.0 omega-scans with delta_omega = 1.0 ; _publ_section_exptl_prep ; The crystal was fixed in a capillary with perfluorinated ether and transferred to the diffractometer. ; _publ_section_exptl_refinement ; Solution and refinements with the program WinGX; Farrugia (1999). Hydrogen atoms could not be located in the difference Fourier maps and were calculated in ideal positions (riding model). ; #=================================================================== # 7. EXPERIMENTAL DATA #=================================================================== _diffrn_ambient_temperature 173(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'rotating anode FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Bruker \k-CCD diffractometer' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_detector ' CCD plate ' _diffrn_detector_area_resol_mean 16 # 8 for binned mode _diffrn_standards_decay_% 0 # number of measured reflections (redundant set) _diffrn_reflns_number 28892 _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_sigmaI/netI 0.0333 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 25.35 _reflns_number_total 3340 _reflns_number_gt 3207 # number of observed reflections (> n sig(I)) _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX II Control Software (Bruker, 2008a)' _computing_cell_refinement 'SAINT (Bruker, 2008b)' _computing_data_reduction 'SAINT (Bruker, 2008b)' _computing_structure_solution 'SIR92 (Altomare, 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1998)' _computing_molecular_graphics 'PLATON (Spek, 2008)' _computing_publication_material 'PLATON (Spek, 2008)' #=================================================================== # 8. REFINEMENT DATA #=================================================================== _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or 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 sigma _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.6722P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 3340 _refine_ls_number_parameters 246 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0250 _refine_ls_wR_factor_ref 0.0652 _refine_ls_wR_factor_gt 0.0639 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_max 0.966 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 0.969 _refine_diff_density_min -0.365 _refine_diff_density_rms 0.103 #=================================================================== # 9. ATOMIC COORDINATES AND THERMAL 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 Mo1 Mo Uani 0.39987(2) 0.75487(2) 0.09407(1) 1.000 0.0159(1) . . Cl1 Cl Uani 0.43952(6) 0.97604(5) 0.20111(5) 1.000 0.0270(2) . . Cl2 Cl Uani 0.25508(7) 0.53821(6) -0.00036(5) 1.000 0.0296(2) . . O1 O Uani 0.53866(18) 0.71250(16) 0.19133(14) 1.000 0.0234(4) . . O2 O Uani 0.49268(18) 0.78812(17) -0.02917(14) 1.000 0.0270(5) . . O3 O Uani 0.0726(2) 0.64038(19) 0.61894(15) 1.000 0.0346(6) . . O4 O Uani 0.31965(19) 0.63397(17) 0.56507(14) 1.000 0.0285(5) . . O5 O Uani 0.1075(2) 0.9671(2) -0.30456(16) 1.000 0.0353(6) . . O6 O Uani -0.16093(18) 0.87787(16) -0.32840(13) 1.000 0.0234(4) . . N11 N Uani 0.2052(2) 0.72492(17) 0.22750(15) 1.000 0.0162(5) . . N21 N Uani 0.15819(19) 0.80072(17) 0.01263(15) 1.000 0.0164(5) . . C12 C Uani 0.2406(2) 0.6940(2) 0.33847(18) 1.000 0.0180(6) . . C13 C Uani 0.1260(3) 0.6732(2) 0.41832(19) 1.000 0.0192(6) . . C14 C Uani -0.0319(3) 0.6812(2) 0.3801(2) 1.000 0.0221(6) . . C15 C Uani -0.0694(3) 0.7131(2) 0.2665(2) 1.000 0.0217(6) . . C16 C Uani 0.0526(2) 0.7361(2) 0.19221(18) 1.000 0.0166(6) . . C17 C Uani 0.1678(3) 0.6470(2) 0.54513(19) 1.000 0.0223(6) . . C18 C Uani 0.3788(3) 0.6247(3) 0.6920(2) 1.000 0.0365(8) . . C19 C Uani 0.5291(4) 0.5743(3) 0.6886(3) 1.000 0.0440(10) . . C22 C Uani 0.1436(2) 0.8426(2) -0.09475(18) 1.000 0.0185(6) . . C23 C Uani -0.0036(2) 0.8589(2) -0.14982(18) 1.000 0.0185(6) . . C24 C Uani -0.1393(2) 0.8331(2) -0.09006(19) 1.000 0.0201(6) . . C25 C Uani -0.1239(2) 0.7934(2) 0.02249(19) 1.000 0.0195(6) . . C26 C Uani 0.0262(2) 0.7773(2) 0.07198(18) 1.000 0.0169(6) . . C27 C Uani -0.0095(3) 0.9073(2) -0.26914(19) 1.000 0.0208(6) . . C28 C Uani -0.1851(3) 0.9321(2) -0.4398(2) 1.000 0.0246(7) . . C29 C Uani -0.3531(3) 0.8660(3) -0.5062(2) 1.000 0.0320(7) . . H121 H Uiso 0.34790 0.68600 0.36310 1.000 0.0220 calc R H141 H Uiso -0.11350 0.66480 0.43190 1.000 0.0270 calc R H151 H Uiso -0.17670 0.71930 0.23930 1.000 0.0260 calc R H181 H Uiso 0.29550 0.56370 0.72390 1.000 0.0440 calc R H182 H Uiso 0.40180 0.71310 0.74780 1.000 0.0440 calc R H191 H Uiso 0.56940 0.56560 0.77240 1.000 0.0660 calc R H192 H Uiso 0.61170 0.63640 0.65900 1.000 0.0660 calc R H193 H Uiso 0.50550 0.48740 0.63220 1.000 0.0660 calc R H221 H Uiso 0.23710 0.86190 -0.13480 1.000 0.0220 calc R H241 H Uiso -0.24150 0.84250 -0.12610 1.000 0.0240 calc R H251 H Uiso -0.21490 0.77730 0.06570 1.000 0.0230 calc R H281 H Uiso -0.10300 0.91460 -0.49450 1.000 0.0300 calc R H282 H Uiso -0.17360 1.02920 -0.41680 1.000 0.0300 calc R H291 H Uiso -0.37290 0.90110 -0.58150 1.000 0.0480 calc R H292 H Uiso -0.43320 0.88380 -0.45120 1.000 0.0480 calc R H293 H Uiso -0.36280 0.77010 -0.52920 1.000 0.0480 calc R 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 Mo1 0.0115(1) 0.0223(1) 0.0166(1) 0.0074(1) 0.0032(1) 0.0062(1) Cl1 0.0244(3) 0.0210(3) 0.0342(3) 0.0055(2) 0.0011(2) 0.0037(2) Cl2 0.0304(3) 0.0233(3) 0.0323(3) 0.0001(2) 0.0018(2) 0.0062(2) O1 0.0181(7) 0.0313(9) 0.0238(7) 0.0089(6) 0.0025(6) 0.0101(6) O2 0.0200(8) 0.0410(10) 0.0236(8) 0.0123(7) 0.0066(6) 0.0085(7) O3 0.0359(9) 0.0509(12) 0.0253(8) 0.0179(8) 0.0137(7) 0.0155(8) O4 0.0275(8) 0.0437(11) 0.0187(7) 0.0141(7) 0.0019(6) 0.0120(7) O5 0.0228(8) 0.0525(12) 0.0329(9) 0.0265(8) 0.0016(7) -0.0003(8) O6 0.0197(7) 0.0341(9) 0.0194(7) 0.0132(6) 0.0013(6) 0.0072(6) N11 0.0149(8) 0.0175(9) 0.0182(8) 0.0065(6) 0.0034(6) 0.0050(6) N21 0.0131(8) 0.0191(9) 0.0186(8) 0.0064(6) 0.0034(6) 0.0044(6) C12 0.0169(9) 0.0200(11) 0.0188(9) 0.0063(8) 0.0010(7) 0.0065(8) C13 0.0225(10) 0.0170(11) 0.0197(10) 0.0060(8) 0.0040(8) 0.0059(8) C14 0.0215(10) 0.0244(12) 0.0239(10) 0.0100(8) 0.0092(8) 0.0062(8) C15 0.0158(10) 0.0266(12) 0.0255(11) 0.0090(9) 0.0049(8) 0.0069(8) C16 0.0150(9) 0.0155(11) 0.0199(10) 0.0053(7) 0.0024(7) 0.0036(7) C17 0.0271(11) 0.0214(12) 0.0209(10) 0.0076(8) 0.0049(8) 0.0078(8) C18 0.0382(14) 0.0563(18) 0.0180(11) 0.0152(11) -0.0012(10) 0.0134(12) C19 0.0557(18) 0.0480(18) 0.0337(14) 0.0130(12) -0.0060(12) 0.0262(14) C22 0.0159(9) 0.0230(11) 0.0184(9) 0.0074(8) 0.0036(7) 0.0053(8) C23 0.0175(10) 0.0190(11) 0.0197(10) 0.0058(8) 0.0017(8) 0.0046(8) C24 0.0149(9) 0.0242(12) 0.0233(10) 0.0084(8) 0.0008(8) 0.0069(8) C25 0.0139(9) 0.0246(12) 0.0225(10) 0.0089(8) 0.0045(8) 0.0056(8) C26 0.0159(9) 0.0164(11) 0.0193(9) 0.0046(8) 0.0032(8) 0.0043(7) C27 0.0202(10) 0.0226(12) 0.0215(10) 0.0074(8) 0.0019(8) 0.0070(8) C28 0.0280(11) 0.0266(13) 0.0212(10) 0.0110(9) -0.0005(9) 0.0071(9) C29 0.0300(12) 0.0418(15) 0.0247(11) 0.0093(10) -0.0025(9) 0.0099(11) #================================================================== # 10. MOLECULAR GEOMETRY #=================================================================== 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 Mo1 Cl1 2.3550(6) . . yes Mo1 Cl2 2.3545(6) . . yes Mo1 O1 1.6958(16) . . yes Mo1 O2 1.6916(16) . . yes Mo1 N11 2.3317(17) . . yes Mo1 N21 2.3350(17) . . yes O3 C17 1.204(3) . . yes O4 C17 1.326(3) . . yes O4 C18 1.467(3) . . yes O5 C27 1.202(3) . . yes O6 C27 1.333(3) . . yes O6 C28 1.458(3) . . yes N11 C12 1.343(3) . . yes N11 C16 1.351(2) . . yes N21 C22 1.339(3) . . yes N21 C26 1.355(2) . . yes C12 C13 1.387(3) . . no C13 C14 1.390(4) . . no C13 C17 1.496(3) . . no C14 C15 1.378(3) . . no C15 C16 1.393(3) . . no C16 C26 1.477(3) . . no C18 C19 1.482(4) . . no C22 C23 1.392(3) . . no C23 C24 1.387(3) . . no C23 C27 1.493(3) . . no C24 C25 1.381(3) . . no C25 C26 1.392(3) . . no C28 C29 1.504(4) . . no C12 H121 0.9500 . . no C14 H141 0.9500 . . no C15 H151 0.9500 . . no C18 H181 0.9900 . . no C18 H182 0.9900 . . no C19 H191 0.9800 . . no C19 H192 0.9800 . . no C19 H193 0.9800 . . no C22 H221 0.9500 . . no C24 H241 0.9500 . . no C25 H251 0.9500 . . no C28 H281 0.9900 . . no C28 H282 0.9900 . . no C29 H291 0.9800 . . no C29 H292 0.9800 . . no C29 H293 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 Cl1 Mo1 Cl2 157.29(2) . . . yes Cl1 Mo1 O1 96.21(6) . . . yes Cl1 Mo1 O2 96.99(6) . . . yes Cl1 Mo1 N11 80.96(5) . . . yes Cl1 Mo1 N21 80.98(4) . . . yes Cl2 Mo1 O1 97.28(6) . . . yes Cl2 Mo1 O2 96.70(6) . . . yes Cl2 Mo1 N11 80.44(5) . . . yes Cl2 Mo1 N21 80.33(5) . . . yes O1 Mo1 O2 106.12(8) . . . yes O1 Mo1 N11 91.82(7) . . . yes O1 Mo1 N21 161.06(7) . . . yes O2 Mo1 N11 162.06(7) . . . yes O2 Mo1 N21 92.82(7) . . . yes N11 Mo1 N21 69.24(6) . . . yes C17 O4 C18 116.15(17) . . . yes C27 O6 C28 116.17(17) . . . yes Mo1 N11 C12 121.30(13) . . . yes Mo1 N11 C16 119.77(13) . . . yes C12 N11 C16 118.93(17) . . . yes Mo1 N21 C22 121.84(12) . . . yes Mo1 N21 C26 119.15(13) . . . yes C22 N21 C26 118.91(16) . . . yes N11 C12 C13 122.32(18) . . . yes C12 C13 C14 118.52(19) . . . no C12 C13 C17 122.3(2) . . . no C14 C13 C17 119.1(2) . . . no C13 C14 C15 119.6(2) . . . no C14 C15 C16 118.9(2) . . . no N11 C16 C15 121.69(19) . . . yes N11 C16 C26 115.44(16) . . . yes C15 C16 C26 122.86(17) . . . no O3 C17 O4 125.3(2) . . . yes O3 C17 C13 122.6(2) . . . yes O4 C17 C13 112.0(2) . . . yes O4 C18 C19 108.2(2) . . . yes N21 C22 C23 122.35(17) . . . yes C22 C23 C24 118.76(18) . . . no C22 C23 C27 119.10(18) . . . no C24 C23 C27 122.11(18) . . . no C23 C24 C25 119.11(17) . . . no C24 C25 C26 119.38(17) . . . no N21 C26 C16 115.97(16) . . . yes N21 C26 C25 121.45(18) . . . yes C16 C26 C25 122.57(17) . . . no O5 C27 O6 125.2(2) . . . yes O5 C27 C23 123.8(2) . . . yes O6 C27 C23 111.02(19) . . . yes O6 C28 C29 107.73(19) . . . yes N11 C12 H121 119.00 . . . no C13 C12 H121 119.00 . . . no C13 C14 H141 120.00 . . . no C15 C14 H141 120.00 . . . no C14 C15 H151 121.00 . . . no C16 C15 H151 121.00 . . . no O4 C18 H181 110.00 . . . no O4 C18 H182 110.00 . . . no C19 C18 H181 110.00 . . . no C19 C18 H182 110.00 . . . no H181 C18 H182 108.00 . . . no C18 C19 H191 109.00 . . . no C18 C19 H192 110.00 . . . no C18 C19 H193 109.00 . . . no H191 C19 H192 109.00 . . . no H191 C19 H193 109.00 . . . no H192 C19 H193 109.00 . . . no N21 C22 H221 119.00 . . . no C23 C22 H221 119.00 . . . no C23 C24 H241 120.00 . . . no C25 C24 H241 120.00 . . . no C24 C25 H251 120.00 . . . no C26 C25 H251 120.00 . . . no O6 C28 H281 110.00 . . . no O6 C28 H282 110.00 . . . no C29 C28 H281 110.00 . . . no C29 C28 H282 110.00 . . . no H281 C28 H282 108.00 . . . no C28 C29 H291 109.00 . . . no C28 C29 H292 109.00 . . . no C28 C29 H293 110.00 . . . no H291 C29 H292 109.00 . . . no H291 C29 H293 109.00 . . . no H292 C29 H293 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 Cl1 Mo1 N11 C12 -92.25(15) . . . . no Cl1 Mo1 N11 C16 89.09(15) . . . . no Cl2 Mo1 N11 C12 100.83(16) . . . . no Cl2 Mo1 N11 C16 -77.83(15) . . . . no O1 Mo1 N11 C12 3.75(16) . . . . no O1 Mo1 N11 C16 -174.91(16) . . . . no N21 Mo1 N11 C12 -175.97(17) . . . . no N21 Mo1 N11 C16 5.37(15) . . . . no Cl1 Mo1 N21 C22 94.22(16) . . . . no Cl1 Mo1 N21 C26 -89.53(15) . . . . no Cl2 Mo1 N21 C22 -98.73(16) . . . . no Cl2 Mo1 N21 C26 77.52(15) . . . . no O2 Mo1 N21 C22 -2.42(17) . . . . no O2 Mo1 N21 C26 173.83(16) . . . . no N11 Mo1 N21 C22 177.90(17) . . . . no N11 Mo1 N21 C26 -5.85(14) . . . . no C18 O4 C17 O3 -6.7(3) . . . . no C18 O4 C17 C13 172.6(2) . . . . no C17 O4 C18 C19 164.6(2) . . . . no C28 O6 C27 O5 -4.8(3) . . . . no C28 O6 C27 C23 173.80(17) . . . . no C27 O6 C28 C29 168.66(19) . . . . no Mo1 N11 C12 C13 -178.73(15) . . . . no C16 N11 C12 C13 -0.1(3) . . . . no Mo1 N11 C16 C15 177.04(15) . . . . no Mo1 N11 C16 C26 -4.4(2) . . . . no C12 N11 C16 C15 -1.7(3) . . . . no C12 N11 C16 C26 176.88(18) . . . . no Mo1 N21 C22 C23 174.13(15) . . . . no C26 N21 C22 C23 -2.1(3) . . . . no Mo1 N21 C26 C16 5.8(2) . . . . no Mo1 N21 C26 C25 -175.10(15) . . . . no C22 N21 C26 C16 -177.82(18) . . . . no C22 N21 C26 C25 1.3(3) . . . . no N11 C12 C13 C14 1.8(3) . . . . no N11 C12 C13 C17 -176.15(19) . . . . no C12 C13 C14 C15 -1.9(3) . . . . no C17 C13 C14 C15 176.15(19) . . . . no C12 C13 C17 O3 173.3(2) . . . . no C12 C13 C17 O4 -6.0(3) . . . . no C14 C13 C17 O3 -4.6(3) . . . . no C14 C13 C17 O4 176.08(19) . . . . no C13 C14 C15 C16 0.3(3) . . . . no C14 C15 C16 N11 1.5(3) . . . . no C14 C15 C16 C26 -176.9(2) . . . . no N11 C16 C26 N21 -0.9(3) . . . . no N11 C16 C26 C25 -180.00(19) . . . . no C15 C16 C26 N21 177.59(19) . . . . no C15 C16 C26 C25 -1.5(3) . . . . no N21 C22 C23 C24 1.2(3) . . . . no N21 C22 C23 C27 179.42(19) . . . . no C22 C23 C24 C25 0.6(3) . . . . no C27 C23 C24 C25 -177.54(19) . . . . no C22 C23 C27 O5 -21.2(3) . . . . no C22 C23 C27 O6 160.17(19) . . . . no C24 C23 C27 O5 157.0(2) . . . . no C24 C23 C27 O6 -21.7(3) . . . . no C23 C24 C25 C26 -1.4(3) . . . . no C24 C25 C26 N21 0.5(3) . . . . no C24 C25 C26 C16 179.54(19) . . . . no # End of Crystallographic Information File