# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_CCDC899491 #TrackingRef '17732_web_deposit_cif_file_0_YanmeiChen_1360830966.1 (CCDC899491).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H19 Eu N3 O17 Sr, C3 H5 N2, H2 O' _chemical_formula_sum 'C24 H26 Eu N5 O18 Sr' _chemical_formula_weight 912.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.8421(13) _cell_length_b 9.9106(8) _cell_length_c 20.5688(18) _cell_angle_alpha 90.00 _cell_angle_beta 107.095(2) _cell_angle_gamma 90.00 _cell_volume 3086.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4609 _cell_measurement_theta_min 2.301 _cell_measurement_theta_max 27.639 _exptl_crystal_description polyhedron _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.963 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1800 _exptl_absorpt_coefficient_mu 3.833 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3644 _exptl_absorpt_correction_T_max 0.4475 _exptl_absorpt_process_details 'SADABS (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20844 _diffrn_reflns_av_R_equivalents 0.0384 _diffrn_reflns_av_sigmaI/netI 0.0483 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 28.30 _reflns_number_total 7625 _reflns_number_gt 5614 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX-II (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. During the refinement, the command 'omit' was used to omit the weak reflections. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.6449P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7625 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0543 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0632 _refine_ls_wR_factor_gt 0.0554 _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_restrained_S_all 0.996 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.245345(10) 0.362471(15) 0.005973(8) 0.01819(5) Uani 1 1 d . . . O1 O 0.28552(14) 0.1881(2) 0.09373(12) 0.0257(5) Uani 1 1 d . . . N1 N 0.11967(16) 0.2519(3) 0.03936(13) 0.0208(6) Uani 1 1 d . . . C1 C 0.1366(2) 0.1580(3) 0.08816(17) 0.0251(7) Uani 1 1 d . . . Sr2 Sr 0.394418(19) 0.12714(3) 0.282733(15) 0.02480(8) Uani 1 1 d . . . O2 O 0.25555(15) 0.0722(2) 0.17764(12) 0.0288(5) Uani 1 1 d . . . N2 N 0.35245(17) 0.2295(2) -0.03857(13) 0.0215(6) Uani 1 1 d . . . C2 C 0.0698(2) 0.0893(4) 0.1046(2) 0.0436(11) Uani 1 1 d . . . H2 H 0.0827 0.0241 0.1386 0.052 Uiso 1 1 calc R . . O3 O 0.09601(15) 0.4439(2) -0.05179(12) 0.0284(5) Uani 1 1 d . . . N3 N 0.25717(16) 0.6156(2) 0.00825(13) 0.0199(6) Uani 1 1 d . . . C3 C -0.0165(3) 0.1194(5) 0.0694(3) 0.0580(14) Uani 1 1 d . . . H3 H -0.0626 0.0736 0.0790 0.070 Uiso 1 1 calc R . . N4 N 0.0679(2) 0.9488(3) 0.67334(16) 0.0391(8) Uani 1 1 d . . . H4A H 0.0634 1.0081 0.6420 0.047 Uiso 1 1 calc R . . C4 C -0.0337(2) 0.2177(4) 0.0202(2) 0.0479(12) Uani 1 1 d . . . H4 H -0.0916 0.2406 -0.0032 0.057 Uiso 1 1 calc R . . O4 O -0.04912(15) 0.4085(3) -0.08794(12) 0.0342(6) Uani 1 1 d . . . O5 O 0.18160(14) 0.1919(2) -0.08054(12) 0.0287(6) Uani 1 1 d . . . C5 C 0.0361(2) 0.2819(3) 0.00589(18) 0.0264(8) Uani 1 1 d . . . N5 N 0.1220(2) 0.8040(3) 0.75078(16) 0.0388(8) Uani 1 1 d . . . H5 H 0.1593 0.7532 0.7790 0.047 Uiso 1 1 calc R . . C6 C 0.2337(2) 0.1364(3) 0.12334(16) 0.0211(7) Uani 1 1 d . . . O6 O 0.18941(17) 0.0783(3) -0.17202(13) 0.0428(7) Uani 1 1 d . . . O7 O 0.40144(15) 0.4034(2) 0.06146(12) 0.0302(6) Uani 1 1 d . . . C7 C 0.0256(2) 0.3872(3) -0.04900(16) 0.0245(8) Uani 1 1 d . . . C8 C 0.3227(2) 0.1487(3) -0.09253(17) 0.0235(7) Uani 1 1 d . . . O8 O 0.54403(15) 0.3722(3) 0.07150(15) 0.0498(8) Uani 1 1 d . . . O9 O 0.25636(15) 0.4678(2) -0.09792(11) 0.0272(5) Uani 1 1 d . . . C9 C 0.3786(2) 0.0853(4) -0.1235(2) 0.0349(9) Uani 1 1 d . . . H9 H 0.3563 0.0293 -0.1609 0.042 Uiso 1 1 calc R . . O10 O 0.25097(16) 0.6476(2) -0.16357(12) 0.0319(6) Uani 1 1 d . . . C10 C 0.4688(3) 0.1073(4) -0.0972(2) 0.0491(12) Uani 1 1 d . . . H10 H 0.5084 0.0645 -0.1160 0.059 Uiso 1 1 calc R . . O11 O 0.24718(15) 0.4740(2) 0.11347(11) 0.0267(5) Uani 1 1 d . . . C11 C 0.4985(2) 0.1932(4) -0.0432(2) 0.0448(11) Uani 1 1 d . . . H11 H 0.5585 0.2112 -0.0258 0.054 Uiso 1 1 calc R . . C12 C 0.4391(2) 0.2532(3) -0.01433(18) 0.0265(8) Uani 1 1 d . . . O12 O 0.24394(15) 0.6575(2) 0.17508(12) 0.0315(6) Uani 1 1 d . . . C13 C 0.2236(2) 0.1377(3) -0.11790(17) 0.0258(7) Uani 1 1 d . . . O13 O 0.45309(17) 0.1568(3) 0.18132(14) 0.0595(9) Uani 1 1 d . . . H13A H 0.5039 0.1924 0.1965 0.089 Uiso 1 1 d R . . H13B H 0.4082 0.1491 0.1466 0.089 Uiso 1 1 d R . . O14 O 0.33111(17) 0.3710(2) 0.24442(14) 0.0444(7) Uani 1 1 d . . . H14A H 0.2935 0.4145 0.2584 0.053 Uiso 1 1 d R . . H14B H 0.3129 0.4208 0.2094 0.053 Uiso 1 1 d R . . C14 C 0.4644(2) 0.3509(3) 0.04439(18) 0.0277(8) Uani 1 1 d . . . C15 C 0.2593(2) 0.6821(3) -0.04787(17) 0.0211(7) Uani 1 1 d . . . O15 O 0.50840(16) 0.3184(3) 0.33177(14) 0.0436(7) Uani 1 1 d . . . H15A H 0.5128 0.3810 0.3047 0.065 Uiso 1 1 d R . . H15B H 0.5607 0.3240 0.3584 0.065 Uiso 1 1 d R . . O16 O 0.55083(16) 0.0076(3) 0.30762(14) 0.0472(8) Uani 1 1 d . . . H16A H 0.5972 0.0367 0.2996 0.057 Uiso 1 1 d R . . H16B H 0.5722 0.0241 0.3498 0.057 Uiso 1 1 d R . . C16 C 0.2648(2) 0.8207(3) -0.04925(19) 0.0311(8) Uani 1 1 d . . . H16 H 0.2645 0.8656 -0.0890 0.037 Uiso 1 1 calc R . . C17 C 0.2707(3) 0.8916(3) 0.0098(2) 0.0366(9) Uani 1 1 d . . . H17 H 0.2762 0.9851 0.0104 0.044 Uiso 1 1 calc R . . O17 O 0.3677(2) -0.1340(3) 0.28292(19) 0.0674(10) Uani 1 1 d . . . H17A H 0.3519 -0.1709 0.2439 0.101 Uiso 1 1 d R . . H17B H 0.3369 -0.1692 0.3061 0.101 Uiso 1 1 d R . . O18 O 0.13279(18) 0.2817(3) 0.72318(14) 0.0519(8) Uani 1 1 d . . . H18A H 0.1396 0.2248 0.7552 0.062 Uiso 1 1 d R . . H18B H 0.1529 0.2318 0.6976 0.062 Uiso 1 1 d R . . C18 C 0.2685(2) 0.8238(3) 0.06742(19) 0.0301(8) Uani 1 1 d . . . H18 H 0.2723 0.8703 0.1074 0.036 Uiso 1 1 calc R . . C19 C 0.2603(2) 0.6845(3) 0.06477(17) 0.0213(7) Uani 1 1 d . . . C20 C 0.2557(2) 0.5934(3) -0.10808(16) 0.0224(7) Uani 1 1 d . . . C21 C 0.2497(2) 0.5998(3) 0.12292(16) 0.0212(7) Uani 1 1 d . . . C22 C 0.1412(3) 0.8888(4) 0.70817(19) 0.0346(9) Uani 1 1 d . . . H22 H 0.1970 0.9038 0.7035 0.042 Uiso 1 1 calc R . . C23 C 0.0338(3) 0.8089(5) 0.7433(2) 0.0533(12) Uani 1 1 d . . . H23 H 0.0030 0.7583 0.7669 0.064 Uiso 1 1 calc R . . C24 C 0.0005(3) 0.9015(5) 0.6952(3) 0.0547(12) Uani 1 1 d . . . H24 H -0.0582 0.9286 0.6795 0.066 Uiso 1 1 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 Eu1 0.01972(8) 0.01762(8) 0.01569(8) 0.00013(7) 0.00281(6) 0.00089(7) O1 0.0226(12) 0.0271(12) 0.0258(13) 0.0051(10) 0.0045(10) 0.0013(10) N1 0.0180(13) 0.0234(14) 0.0183(14) 0.0006(11) 0.0014(11) 0.0034(11) C1 0.0258(17) 0.0278(19) 0.0198(17) 0.0016(14) 0.0039(14) 0.0001(14) Sr2 0.02076(16) 0.03261(18) 0.01886(16) -0.00153(14) 0.00245(13) 0.00252(14) O2 0.0339(14) 0.0301(13) 0.0184(13) 0.0045(10) 0.0013(10) 0.0006(11) N2 0.0235(15) 0.0201(14) 0.0188(15) -0.0009(11) 0.0031(12) -0.0008(11) C2 0.032(2) 0.050(2) 0.046(3) 0.023(2) 0.0072(19) -0.0028(19) O3 0.0241(13) 0.0330(14) 0.0249(14) 0.0052(10) 0.0025(10) 0.0031(11) N3 0.0216(14) 0.0194(14) 0.0182(14) 0.0014(11) 0.0051(11) 0.0029(11) C3 0.028(2) 0.075(3) 0.071(3) 0.033(3) 0.014(2) -0.007(2) N4 0.0412(19) 0.0374(19) 0.0341(19) 0.0115(15) 0.0040(16) 0.0033(15) C4 0.0187(19) 0.063(3) 0.058(3) 0.021(2) 0.0047(19) 0.0015(19) O4 0.0242(13) 0.0505(16) 0.0227(13) 0.0062(11) -0.0010(11) 0.0120(11) O5 0.0228(12) 0.0315(13) 0.0293(14) -0.0094(11) 0.0038(11) -0.0019(10) C5 0.0229(18) 0.0310(19) 0.0234(19) -0.0005(15) 0.0038(15) 0.0045(15) N5 0.045(2) 0.0371(18) 0.0302(19) 0.0084(15) 0.0052(16) 0.0072(16) C6 0.0252(16) 0.0172(15) 0.0176(16) -0.0042(14) 0.0012(13) -0.0004(14) O6 0.0419(16) 0.0491(17) 0.0296(15) -0.0199(13) -0.0018(12) -0.0018(13) O7 0.0247(13) 0.0358(14) 0.0274(14) -0.0112(11) 0.0035(11) -0.0028(11) C7 0.0250(17) 0.0280(19) 0.0183(17) -0.0041(14) 0.0030(14) 0.0079(15) C8 0.0294(18) 0.0167(16) 0.0243(17) 0.0007(14) 0.0078(14) -0.0002(14) O8 0.0198(13) 0.072(2) 0.0514(19) -0.0287(16) 0.0007(12) -0.0040(13) O9 0.0411(14) 0.0226(12) 0.0194(13) -0.0004(10) 0.0111(11) 0.0024(11) C9 0.040(2) 0.031(2) 0.036(2) -0.0116(17) 0.0151(18) -0.0010(17) O10 0.0380(14) 0.0366(14) 0.0223(13) 0.0084(11) 0.0105(11) 0.0035(12) C10 0.036(2) 0.059(3) 0.056(3) -0.023(2) 0.020(2) 0.007(2) O11 0.0387(14) 0.0243(13) 0.0174(12) 0.0022(10) 0.0087(11) 0.0028(11) C11 0.023(2) 0.056(3) 0.054(3) -0.014(2) 0.0114(19) 0.0009(18) C12 0.0199(17) 0.0314(19) 0.0261(19) -0.0034(15) 0.0036(15) -0.0009(15) O12 0.0362(14) 0.0372(15) 0.0246(13) -0.0072(11) 0.0145(11) -0.0015(11) C13 0.0323(18) 0.0200(16) 0.0207(17) -0.0018(15) 0.0010(14) -0.0015(16) O13 0.0274(14) 0.115(3) 0.0325(16) 0.0168(17) 0.0036(12) 0.0066(16) O14 0.0493(17) 0.0400(16) 0.0395(16) 0.0133(13) 0.0063(13) 0.0118(13) C14 0.0235(17) 0.0306(19) 0.0261(18) -0.0005(16) 0.0028(15) -0.0010(16) C15 0.0204(16) 0.0219(16) 0.0201(17) 0.0017(13) 0.0044(14) 0.0020(13) O15 0.0312(15) 0.0415(16) 0.0519(19) 0.0008(13) 0.0023(13) -0.0037(12) O16 0.0305(15) 0.0666(19) 0.0377(17) -0.0158(14) -0.0006(12) 0.0088(14) C16 0.038(2) 0.0285(19) 0.029(2) 0.0073(15) 0.0141(17) 0.0037(16) C17 0.053(2) 0.0184(18) 0.042(2) 0.0020(15) 0.020(2) 0.0032(16) O17 0.0510(19) 0.0451(18) 0.109(3) 0.0274(19) 0.0277(19) 0.0061(15) O18 0.0528(18) 0.062(2) 0.0460(19) -0.0030(15) 0.0224(15) 0.0153(15) C18 0.034(2) 0.0257(18) 0.032(2) -0.0068(15) 0.0120(17) 0.0022(15) C19 0.0196(16) 0.0258(17) 0.0180(17) 0.0002(13) 0.0048(13) 0.0034(13) C20 0.0203(16) 0.0285(18) 0.0171(17) 0.0056(14) 0.0034(13) 0.0033(14) C21 0.0150(15) 0.0290(19) 0.0186(17) -0.0029(13) 0.0031(13) 0.0014(13) C22 0.037(2) 0.036(2) 0.030(2) 0.0027(16) 0.0083(17) -0.0020(17) C23 0.052(3) 0.062(3) 0.052(3) 0.017(2) 0.025(2) -0.002(2) C24 0.034(2) 0.063(3) 0.065(3) 0.012(2) 0.010(2) 0.003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 O9 2.430(2) . ? Eu1 O7 2.434(2) . ? Eu1 O1 2.444(2) . ? Eu1 O5 2.447(2) . ? Eu1 O3 2.451(2) . ? Eu1 O11 2.465(2) . ? Eu1 N3 2.515(2) . ? Eu1 N2 2.524(3) . ? Eu1 N1 2.538(3) . ? O1 C6 1.266(4) . ? N1 C5 1.334(4) . ? N1 C1 1.337(4) . ? C1 C2 1.381(5) . ? C1 C6 1.510(4) . ? Sr2 O13 2.538(3) . ? Sr2 O4 2.569(2) 4_666 ? Sr2 O12 2.601(2) 2_545 ? Sr2 O15 2.607(2) . ? Sr2 O17 2.623(3) . ? Sr2 O14 2.647(2) . ? Sr2 O2 2.648(2) . ? Sr2 O16 2.657(2) . ? Sr2 C21 3.415(3) 2_545 ? Sr2 H13A 2.8953 . ? Sr2 H13B 2.8802 . ? Sr2 H16B 2.9318 . ? O2 C6 1.242(4) . ? N2 C12 1.336(4) . ? N2 C8 1.337(4) . ? C2 C3 1.378(5) . ? C2 H2 0.9300 . ? O3 C7 1.265(4) . ? N3 C19 1.336(4) . ? N3 C15 1.338(4) . ? C3 C4 1.374(5) . ? C3 H3 0.9300 . ? N4 C22 1.314(4) . ? N4 C24 1.357(5) . ? N4 H4A 0.8600 . ? C4 C5 1.380(5) . ? C4 H4 0.9300 . ? O4 C7 1.237(4) . ? O4 Sr2 2.569(2) 4_565 ? O5 C13 1.274(4) . ? C5 C7 1.510(5) . ? N5 C22 1.313(5) . ? N5 C23 1.360(5) . ? N5 H5 0.8600 . ? O6 C13 1.235(4) . ? O7 C14 1.263(4) . ? C8 C9 1.384(5) . ? C8 C13 1.505(5) . ? O8 C14 1.238(4) . ? O9 C20 1.262(4) . ? C9 C10 1.389(5) . ? C9 H9 0.9300 . ? O10 C20 1.244(4) . ? C10 C11 1.369(5) . ? C10 H10 0.9300 . ? O11 C21 1.261(4) . ? C11 C12 1.385(5) . ? C11 H11 0.9300 . ? C12 C14 1.507(5) . ? O12 C21 1.243(4) . ? O12 Sr2 2.601(2) 2 ? O13 H13A 0.8500 . ? O13 H13B 0.8500 . ? O14 H14A 0.8500 . ? O14 H14B 0.8500 . ? C15 C16 1.377(4) . ? C15 C20 1.506(5) . ? O15 H15A 0.8502 . ? O15 H15B 0.8500 . ? O16 H16A 0.8500 . ? O16 H16B 0.8502 . ? C16 C17 1.382(5) . ? C16 H16 0.9300 . ? C17 C18 1.372(5) . ? C17 H17 0.9300 . ? O17 H17A 0.8500 . ? O17 H17B 0.8500 . ? O18 H18A 0.8500 . ? O18 H18B 0.8500 . ? C18 C19 1.386(4) . ? C18 H18 0.9300 . ? C19 C21 1.510(4) . ? C21 Sr2 3.415(3) 2 ? C22 H22 0.9300 . ? C23 C24 1.340(6) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O9 Eu1 O7 90.87(8) . . ? O9 Eu1 O1 151.97(8) . . ? O7 Eu1 O1 76.31(8) . . ? O9 Eu1 O5 77.18(8) . . ? O7 Eu1 O5 126.97(8) . . ? O1 Eu1 O5 90.64(8) . . ? O9 Eu1 O3 74.98(8) . . ? O7 Eu1 O3 151.09(8) . . ? O1 Eu1 O3 126.55(8) . . ? O5 Eu1 O3 75.03(8) . . ? O9 Eu1 O11 127.68(7) . . ? O7 Eu1 O11 76.24(8) . . ? O1 Eu1 O11 73.90(7) . . ? O5 Eu1 O11 148.85(8) . . ? O3 Eu1 O11 92.42(8) . . ? O9 Eu1 N3 64.13(8) . . ? O7 Eu1 N3 76.42(8) . . ? O1 Eu1 N3 133.59(8) . . ? O5 Eu1 N3 135.65(8) . . ? O3 Eu1 N3 74.72(8) . . ? O11 Eu1 N3 63.56(8) . . ? O9 Eu1 N2 71.06(8) . . ? O7 Eu1 N2 63.79(8) . . ? O1 Eu1 N2 80.91(8) . . ? O5 Eu1 N2 63.46(8) . . ? O3 Eu1 N2 130.71(8) . . ? O11 Eu1 N2 136.72(8) . . ? N3 Eu1 N2 118.25(8) . . ? O9 Eu1 N1 133.49(8) . . ? O7 Eu1 N1 135.63(8) . . ? O1 Eu1 N1 63.23(8) . . ? O5 Eu1 N1 73.12(8) . . ? O3 Eu1 N1 63.33(8) . . ? O11 Eu1 N1 75.77(8) . . ? N3 Eu1 N1 119.06(8) . . ? N2 Eu1 N1 122.51(8) . . ? C6 O1 Eu1 125.2(2) . . ? C5 N1 C1 119.5(3) . . ? C5 N1 Eu1 120.2(2) . . ? C1 N1 Eu1 120.2(2) . . ? N1 C1 C2 121.9(3) . . ? N1 C1 C6 114.2(3) . . ? C2 C1 C6 124.0(3) . . ? O13 Sr2 O4 140.05(8) . 4_666 ? O13 Sr2 O12 143.98(8) . 2_545 ? O4 Sr2 O12 75.02(7) 4_666 2_545 ? O13 Sr2 O15 81.62(10) . . ? O4 Sr2 O15 73.05(8) 4_666 . ? O12 Sr2 O15 110.03(8) 2_545 . ? O13 Sr2 O17 102.36(11) . . ? O4 Sr2 O17 82.54(10) 4_666 . ? O12 Sr2 O17 87.79(9) 2_545 . ? O15 Sr2 O17 144.14(9) . . ? O13 Sr2 O14 81.24(9) . . ? O4 Sr2 O14 114.82(8) 4_666 . ? O12 Sr2 O14 73.20(8) 2_545 . ? O15 Sr2 O14 67.06(8) . . ? O17 Sr2 O14 148.70(9) . . ? O13 Sr2 O2 76.70(8) . . ? O4 Sr2 O2 140.34(7) 4_666 . ? O12 Sr2 O2 73.55(7) 2_545 . ? O15 Sr2 O2 141.24(8) . . ? O17 Sr2 O2 72.71(9) . . ? O14 Sr2 O2 78.07(7) . . ? O13 Sr2 O16 70.36(9) . . ? O4 Sr2 O16 73.63(8) 4_666 . ? O12 Sr2 O16 144.77(8) 2_545 . ? O15 Sr2 O16 75.46(8) . . ? O17 Sr2 O16 72.64(9) . . ? O14 Sr2 O16 135.64(9) . . ? O2 Sr2 O16 124.72(8) . . ? O13 Sr2 C21 160.73(8) . 2_545 ? O4 Sr2 C21 59.21(7) 4_666 2_545 ? O12 Sr2 C21 18.14(7) 2_545 2_545 ? O15 Sr2 C21 109.91(8) . 2_545 ? O17 Sr2 C21 77.62(9) . 2_545 ? O14 Sr2 C21 89.05(8) . 2_545 ? O2 Sr2 C21 85.05(7) . 2_545 ? O16 Sr2 C21 126.64(8) . 2_545 ? O13 Sr2 H13A 16.4 . . ? O4 Sr2 H13A 125.2 4_666 . ? O12 Sr2 H13A 153.4 2_545 . ? O15 Sr2 H13A 66.6 . . ? O17 Sr2 H13A 110.3 . . ? O14 Sr2 H13A 81.7 . . ? O2 Sr2 H13A 92.8 . . ? O16 Sr2 H13A 61.6 . . ? C21 Sr2 H13A 170.8 2_545 . ? O13 Sr2 H13B 16.5 . . ? O4 Sr2 H13B 156.1 4_666 . ? O12 Sr2 H13B 128.9 2_545 . ? O15 Sr2 H13B 94.5 . . ? O17 Sr2 H13B 97.7 . . ? O14 Sr2 H13B 76.8 . . ? O2 Sr2 H13B 60.3 . . ? O16 Sr2 H13B 83.6 . . ? C21 Sr2 H13B 144.4 2_545 . ? H13A Sr2 H13B 32.6 . . ? O13 Sr2 H16B 83.9 . . ? O4 Sr2 H16B 58.1 4_666 . ? O12 Sr2 H16B 132.1 2_545 . ? O15 Sr2 H16B 67.1 . . ? O17 Sr2 H16B 77.8 . . ? O14 Sr2 H16B 133.3 . . ? O2 Sr2 H16B 139.9 . . ? O16 Sr2 H16B 16.6 . . ? C21 Sr2 H16B 114.5 2_545 . ? H13A Sr2 H16B 72.6 . . ? H13B Sr2 H16B 98.5 . . ? C6 O2 Sr2 125.0(2) . . ? C12 N2 C8 119.2(3) . . ? C12 N2 Eu1 120.0(2) . . ? C8 N2 Eu1 120.2(2) . . ? C3 C2 C1 118.5(4) . . ? C3 C2 H2 120.7 . . ? C1 C2 H2 120.7 . . ? C7 O3 Eu1 124.7(2) . . ? C19 N3 C15 119.7(3) . . ? C19 N3 Eu1 120.6(2) . . ? C15 N3 Eu1 119.7(2) . . ? C4 C3 C2 119.5(4) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C22 N4 C24 108.5(3) . . ? C22 N4 H4A 125.7 . . ? C24 N4 H4A 125.7 . . ? C3 C4 C5 119.1(3) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? C7 O4 Sr2 128.5(2) . 4_565 ? C13 O5 Eu1 123.6(2) . . ? N1 C5 C4 121.5(3) . . ? N1 C5 C7 114.5(3) . . ? C4 C5 C7 124.0(3) . . ? C22 N5 C23 109.5(3) . . ? C22 N5 H5 125.3 . . ? C23 N5 H5 125.3 . . ? O2 C6 O1 126.2(3) . . ? O2 C6 C1 118.6(3) . . ? O1 C6 C1 115.2(3) . . ? C14 O7 Eu1 125.3(2) . . ? O4 C7 O3 125.7(3) . . ? O4 C7 C5 118.4(3) . . ? O3 C7 C5 115.9(3) . . ? N2 C8 C9 122.5(3) . . ? N2 C8 C13 114.1(3) . . ? C9 C8 C13 123.4(3) . . ? C20 O9 Eu1 124.8(2) . . ? C8 C9 C10 118.3(3) . . ? C8 C9 H9 120.8 . . ? C10 C9 H9 120.8 . . ? C11 C10 C9 118.8(4) . . ? C11 C10 H10 120.6 . . ? C9 C10 H10 120.6 . . ? C21 O11 Eu1 125.0(2) . . ? C10 C11 C12 120.0(4) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? N2 C12 C11 121.2(3) . . ? N2 C12 C14 114.4(3) . . ? C11 C12 C14 124.4(3) . . ? C21 O12 Sr2 121.2(2) . 2 ? O6 C13 O5 125.2(3) . . ? O6 C13 C8 118.9(3) . . ? O5 C13 C8 115.9(3) . . ? Sr2 O13 H13A 106.4 . . ? Sr2 O13 H13B 105.2 . . ? H13A O13 H13B 144.5 . . ? Sr2 O14 H14A 127.1 . . ? Sr2 O14 H14B 141.9 . . ? H14A O14 H14B 83.9 . . ? O8 C14 O7 126.0(3) . . ? O8 C14 C12 117.8(3) . . ? O7 C14 C12 116.2(3) . . ? N3 C15 C16 121.8(3) . . ? N3 C15 C20 114.7(3) . . ? C16 C15 C20 123.5(3) . . ? Sr2 O15 H15A 117.3 . . ? Sr2 O15 H15B 136.9 . . ? H15A O15 H15B 97.0 . . ? Sr2 O16 H16A 128.5 . . ? Sr2 O16 H16B 100.4 . . ? H16A O16 H16B 91.5 . . ? C15 C16 C17 118.5(3) . . ? C15 C16 H16 120.7 . . ? C17 C16 H16 120.7 . . ? C18 C17 C16 119.8(3) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? Sr2 O17 H17A 115.2 . . ? Sr2 O17 H17B 121.7 . . ? H17A O17 H17B 107.2 . . ? H18A O18 H18B 96.3 . . ? C17 C18 C19 118.7(3) . . ? C17 C18 H18 120.7 . . ? C19 C18 H18 120.7 . . ? N3 C19 C18 121.5(3) . . ? N3 C19 C21 114.9(3) . . ? C18 C19 C21 123.6(3) . . ? O10 C20 O9 125.0(3) . . ? O10 C20 C15 118.7(3) . . ? O9 C20 C15 116.3(3) . . ? O12 C21 O11 125.5(3) . . ? O12 C21 C19 118.8(3) . . ? O11 C21 C19 115.7(3) . . ? O12 C21 Sr2 40.67(16) . 2 ? O11 C21 Sr2 99.8(2) . 2 ? C19 C21 Sr2 130.9(2) . 2 ? N5 C22 N4 108.2(3) . . ? N5 C22 H22 125.9 . . ? N4 C22 H22 125.9 . . ? C24 C23 N5 106.0(4) . . ? C24 C23 H23 127.0 . . ? N5 C23 H23 127.0 . . ? C23 C24 N4 107.7(4) . . ? C23 C24 H24 126.2 . . ? N4 C24 H24 126.2 . . ? 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 O9 Eu1 O1 C6 -144.4(2) . . . . ? O7 Eu1 O1 C6 150.7(3) . . . . ? O5 Eu1 O1 C6 -81.3(2) . . . . ? O3 Eu1 O1 C6 -9.5(3) . . . . ? O11 Eu1 O1 C6 71.3(2) . . . . ? N3 Eu1 O1 C6 95.1(3) . . . . ? N2 Eu1 O1 C6 -144.2(3) . . . . ? N1 Eu1 O1 C6 -10.6(2) . . . . ? O9 Eu1 N1 C5 -22.7(3) . . . . ? O7 Eu1 N1 C5 158.6(2) . . . . ? O1 Eu1 N1 C5 -174.9(3) . . . . ? O5 Eu1 N1 C5 -75.3(2) . . . . ? O3 Eu1 N1 C5 6.1(2) . . . . ? O11 Eu1 N1 C5 106.2(2) . . . . ? N3 Eu1 N1 C5 58.0(3) . . . . ? N2 Eu1 N1 C5 -117.0(2) . . . . ? O9 Eu1 N1 C1 153.8(2) . . . . ? O7 Eu1 N1 C1 -24.9(3) . . . . ? O1 Eu1 N1 C1 1.6(2) . . . . ? O5 Eu1 N1 C1 101.2(2) . . . . ? O3 Eu1 N1 C1 -177.4(3) . . . . ? O11 Eu1 N1 C1 -77.3(2) . . . . ? N3 Eu1 N1 C1 -125.5(2) . . . . ? N2 Eu1 N1 C1 59.5(3) . . . . ? C5 N1 C1 C2 0.8(5) . . . . ? Eu1 N1 C1 C2 -175.7(3) . . . . ? C5 N1 C1 C6 -178.4(3) . . . . ? Eu1 N1 C1 C6 5.1(4) . . . . ? O13 Sr2 O2 C6 -41.9(3) . . . . ? O4 Sr2 O2 C6 156.5(2) 4_666 . . . ? O12 Sr2 O2 C6 117.6(3) 2_545 . . . ? O15 Sr2 O2 C6 15.9(3) . . . . ? O17 Sr2 O2 C6 -149.6(3) . . . . ? O14 Sr2 O2 C6 41.8(3) . . . . ? O16 Sr2 O2 C6 -96.2(3) . . . . ? C21 Sr2 O2 C6 131.9(3) 2_545 . . . ? O9 Eu1 N2 C12 95.8(2) . . . . ? O7 Eu1 N2 C12 -4.9(2) . . . . ? O1 Eu1 N2 C12 -84.1(2) . . . . ? O5 Eu1 N2 C12 -179.4(3) . . . . ? O3 Eu1 N2 C12 144.8(2) . . . . ? O11 Eu1 N2 C12 -29.5(3) . . . . ? N3 Eu1 N2 C12 50.9(3) . . . . ? N1 Eu1 N2 C12 -134.1(2) . . . . ? O9 Eu1 N2 C8 -75.1(2) . . . . ? O7 Eu1 N2 C8 -175.9(3) . . . . ? O1 Eu1 N2 C8 105.0(2) . . . . ? O5 Eu1 N2 C8 9.7(2) . . . . ? O3 Eu1 N2 C8 -26.1(3) . . . . ? O11 Eu1 N2 C8 159.6(2) . . . . ? N3 Eu1 N2 C8 -120.0(2) . . . . ? N1 Eu1 N2 C8 55.0(3) . . . . ? N1 C1 C2 C3 -0.1(6) . . . . ? C6 C1 C2 C3 179.0(4) . . . . ? O9 Eu1 O3 C7 147.6(3) . . . . ? O7 Eu1 O3 C7 -149.3(2) . . . . ? O1 Eu1 O3 C7 -12.2(3) . . . . ? O5 Eu1 O3 C7 67.2(3) . . . . ? O11 Eu1 O3 C7 -83.9(3) . . . . ? N3 Eu1 O3 C7 -145.6(3) . . . . ? N2 Eu1 O3 C7 100.0(3) . . . . ? N1 Eu1 O3 C7 -11.1(2) . . . . ? O9 Eu1 N3 C19 -177.6(2) . . . . ? O7 Eu1 N3 C19 -79.9(2) . . . . ? O1 Eu1 N3 C19 -24.4(3) . . . . ? O5 Eu1 N3 C19 150.4(2) . . . . ? O3 Eu1 N3 C19 101.9(2) . . . . ? O11 Eu1 N3 C19 1.3(2) . . . . ? N2 Eu1 N3 C19 -129.7(2) . . . . ? N1 Eu1 N3 C19 55.1(2) . . . . ? O9 Eu1 N3 C15 3.1(2) . . . . ? O7 Eu1 N3 C15 100.8(2) . . . . ? O1 Eu1 N3 C15 156.4(2) . . . . ? O5 Eu1 N3 C15 -28.8(3) . . . . ? O3 Eu1 N3 C15 -77.3(2) . . . . ? O11 Eu1 N3 C15 -178.0(3) . . . . ? N2 Eu1 N3 C15 51.0(2) . . . . ? N1 Eu1 N3 C15 -124.2(2) . . . . ? C1 C2 C3 C4 -1.1(7) . . . . ? C2 C3 C4 C5 1.5(7) . . . . ? O9 Eu1 O5 C13 59.5(3) . . . . ? O7 Eu1 O5 C13 -21.7(3) . . . . ? O1 Eu1 O5 C13 -95.0(3) . . . . ? O3 Eu1 O5 C13 137.2(3) . . . . ? O11 Eu1 O5 C13 -153.8(2) . . . . ? N3 Eu1 O5 C13 88.8(3) . . . . ? N2 Eu1 O5 C13 -15.5(2) . . . . ? N1 Eu1 O5 C13 -156.7(3) . . . . ? C1 N1 C5 C4 -0.4(5) . . . . ? Eu1 N1 C5 C4 176.1(3) . . . . ? C1 N1 C5 C7 -178.7(3) . . . . ? Eu1 N1 C5 C7 -2.2(4) . . . . ? C3 C4 C5 N1 -0.8(7) . . . . ? C3 C4 C5 C7 177.3(4) . . . . ? Sr2 O2 C6 O1 36.6(5) . . . . ? Sr2 O2 C6 C1 -142.7(2) . . . . ? Eu1 O1 C6 O2 -162.3(2) . . . . ? Eu1 O1 C6 C1 17.0(4) . . . . ? N1 C1 C6 O2 165.7(3) . . . . ? C2 C1 C6 O2 -13.5(5) . . . . ? N1 C1 C6 O1 -13.7(4) . . . . ? C2 C1 C6 O1 167.2(3) . . . . ? O9 Eu1 O7 C14 -65.2(3) . . . . ? O1 Eu1 O7 C14 89.7(3) . . . . ? O5 Eu1 O7 C14 9.4(3) . . . . ? O3 Eu1 O7 C14 -124.6(3) . . . . ? O11 Eu1 O7 C14 166.1(3) . . . . ? N3 Eu1 O7 C14 -128.3(3) . . . . ? N2 Eu1 O7 C14 3.2(3) . . . . ? N1 Eu1 O7 C14 113.9(3) . . . . ? Sr2 O4 C7 O3 61.2(4) 4_565 . . . ? Sr2 O4 C7 C5 -116.9(3) 4_565 . . . ? Eu1 O3 C7 O4 -163.9(2) . . . . ? Eu1 O3 C7 C5 14.3(4) . . . . ? N1 C5 C7 O4 171.1(3) . . . . ? C4 C5 C7 O4 -7.2(5) . . . . ? N1 C5 C7 O3 -7.2(4) . . . . ? C4 C5 C7 O3 174.5(4) . . . . ? C12 N2 C8 C9 1.7(5) . . . . ? Eu1 N2 C8 C9 172.7(3) . . . . ? C12 N2 C8 C13 -176.0(3) . . . . ? Eu1 N2 C8 C13 -5.0(4) . . . . ? O7 Eu1 O9 C20 -80.4(2) . . . . ? O1 Eu1 O9 C20 -142.0(2) . . . . ? O5 Eu1 O9 C20 151.8(3) . . . . ? O3 Eu1 O9 C20 74.1(2) . . . . ? O11 Eu1 O9 C20 -7.1(3) . . . . ? N3 Eu1 O9 C20 -5.9(2) . . . . ? N2 Eu1 O9 C20 -142.2(3) . . . . ? N1 Eu1 O9 C20 100.6(3) . . . . ? N2 C8 C9 C10 -0.2(6) . . . . ? C13 C8 C9 C10 177.3(4) . . . . ? C8 C9 C10 C11 -1.6(6) . . . . ? O9 Eu1 O11 C21 3.8(3) . . . . ? O7 Eu1 O11 C21 84.0(2) . . . . ? O1 Eu1 O11 C21 163.5(3) . . . . ? O5 Eu1 O11 C21 -133.6(2) . . . . ? O3 Eu1 O11 C21 -69.0(2) . . . . ? N3 Eu1 O11 C21 2.6(2) . . . . ? N2 Eu1 O11 C21 106.6(2) . . . . ? N1 Eu1 O11 C21 -130.7(3) . . . . ? C9 C10 C11 C12 1.9(7) . . . . ? C8 N2 C12 C11 -1.5(5) . . . . ? Eu1 N2 C12 C11 -172.5(3) . . . . ? C8 N2 C12 C14 177.2(3) . . . . ? Eu1 N2 C12 C14 6.2(4) . . . . ? C10 C11 C12 N2 -0.4(6) . . . . ? C10 C11 C12 C14 -178.9(4) . . . . ? Eu1 O5 C13 O6 -161.1(3) . . . . ? Eu1 O5 C13 C8 18.9(4) . . . . ? N2 C8 C13 O6 171.7(3) . . . . ? C9 C8 C13 O6 -6.0(5) . . . . ? N2 C8 C13 O5 -8.4(4) . . . . ? C9 C8 C13 O5 174.0(3) . . . . ? Eu1 O7 C14 O8 178.9(3) . . . . ? Eu1 O7 C14 C12 -1.3(4) . . . . ? N2 C12 C14 O8 176.5(3) . . . . ? C11 C12 C14 O8 -4.9(6) . . . . ? N2 C12 C14 O7 -3.3(5) . . . . ? C11 C12 C14 O7 175.3(4) . . . . ? C19 N3 C15 C16 0.0(5) . . . . ? Eu1 N3 C15 C16 179.3(2) . . . . ? C19 N3 C15 C20 179.8(3) . . . . ? Eu1 N3 C15 C20 -1.0(3) . . . . ? N3 C15 C16 C17 1.9(5) . . . . ? C20 C15 C16 C17 -177.9(3) . . . . ? C15 C16 C17 C18 -1.9(5) . . . . ? C16 C17 C18 C19 0.1(5) . . . . ? C15 N3 C19 C18 -1.9(4) . . . . ? Eu1 N3 C19 C18 178.8(2) . . . . ? C15 N3 C19 C21 175.1(3) . . . . ? Eu1 N3 C19 C21 -4.2(3) . . . . ? C17 C18 C19 N3 1.9(5) . . . . ? C17 C18 C19 C21 -174.9(3) . . . . ? Eu1 O9 C20 O10 -171.2(2) . . . . ? Eu1 O9 C20 C15 7.6(4) . . . . ? N3 C15 C20 O10 174.9(3) . . . . ? C16 C15 C20 O10 -5.4(5) . . . . ? N3 C15 C20 O9 -4.0(4) . . . . ? C16 C15 C20 O9 175.7(3) . . . . ? Sr2 O12 C21 O11 -59.3(4) 2 . . . ? Sr2 O12 C21 C19 120.4(3) 2 . . . ? Eu1 O11 C21 O12 174.2(2) . . . . ? Eu1 O11 C21 C19 -5.5(4) . . . . ? Eu1 O11 C21 Sr2 139.58(14) . . . 2 ? N3 C19 C21 O12 -173.6(3) . . . . ? C18 C19 C21 O12 3.3(5) . . . . ? N3 C19 C21 O11 6.1(4) . . . . ? C18 C19 C21 O11 -176.9(3) . . . . ? N3 C19 C21 Sr2 -125.6(3) . . . 2 ? C18 C19 C21 Sr2 51.3(4) . . . 2 ? C23 N5 C22 N4 0.1(5) . . . . ? C24 N4 C22 N5 0.7(5) . . . . ? C22 N5 C23 C24 -0.9(5) . . . . ? N5 C23 C24 N4 1.3(5) . . . . ? C22 N4 C24 C23 -1.2(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N4 H4A O8 0.86 1.83 2.685(4) 174.9 4_576 N5 H5 O10 0.86 1.89 2.750(4) 173.6 1_556 O13 H13A O18 0.85 1.97 2.789(4) 161.7 4_665 O13 H13B O1 0.85 1.97 2.753(3) 153.3 . O14 H14A O2 0.85 2.32 3.119(4) 156.6 2 O14 H14A O17 0.85 2.49 3.032(4) 122.5 2 O14 H14B O11 0.85 2.01 2.821(3) 158.7 . O14 H14B O12 0.85 2.60 3.293(3) 140.0 . O15 H15B O5 0.85 1.96 2.808(3) 171.6 4_666 O15 H15B O6 0.85 2.50 3.067(4) 125.3 4_666 O16 H16A O18 0.85 2.56 3.223(4) 135.9 4_665 O16 H16B O3 0.85 1.97 2.809(4) 167.9 4_666 O17 H17A O12 0.85 2.53 3.237(4) 141.3 1_545 O17 H17B O14 0.85 2.59 3.032(4) 113.8 2_545 O18 H18A O6 0.85 2.07 2.894(4) 164.1 1_556 O18 H18B O10 0.85 2.03 2.826(3) 155.2 2_545 C18 H18 O2 0.93 2.53 3.394(4) 155.2 1_565 C22 H22 O9 0.93 2.57 3.249(4) 130.2 2 C23 H23 O17 0.93 2.58 3.444(5) 155.5 4_566 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.615 _refine_diff_density_min -0.491 _refine_diff_density_rms 0.110 _database_code_depnum_ccdc_archive 'CCDC 899491' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_CCDC773509 #TrackingRef '17733_web_deposit_cif_file_0_YanmeiChen_1360831066.2 (CCDC773509).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H19 Gd N3 O17 Sr, C3 H5 N2, H2 O' _chemical_formula_sum 'C24 H26 Gd N5 O18 Sr' _chemical_formula_weight 917.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.786(3) _cell_length_b 9.866(2) _cell_length_c 20.468(4) _cell_angle_alpha 90.00 _cell_angle_beta 106.93(3) _cell_angle_gamma 90.00 _cell_volume 3049.6(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5086 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 26.0 _exptl_crystal_description polyhedron _exptl_crystal_colour colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.998 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1804 _exptl_absorpt_coefficient_mu 3.997 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4600 _exptl_absorpt_correction_T_max 0.5020 _exptl_absorpt_process_details 'SADABS (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25144 _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_sigmaI/netI 0.0283 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5988 _reflns_number_gt 5086 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX-II (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. During the refinement, the command 'omit -2 52' was used to omit the weak reflections above 52 degree. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+2.7294P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5988 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0328 _refine_ls_R_factor_gt 0.0233 _refine_ls_wR_factor_ref 0.0565 _refine_ls_wR_factor_gt 0.0531 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.245192(9) 0.639034(14) 0.005727(7) 0.01417(5) Uani 1 1 d . . . O1 O 0.24582(14) 0.5288(2) 0.11340(10) 0.0208(5) Uani 1 1 d . . . N1 N 0.25717(15) 0.3866(2) 0.00804(12) 0.0159(5) Uani 1 1 d . . . C1 C 0.26050(19) 0.3169(3) 0.06475(14) 0.0161(6) Uani 1 1 d . . . Sr2 Sr 0.105006(19) 0.37405(3) 0.217718(14) 0.01922(8) Uani 1 1 d . . . O2 O 0.24441(14) 0.3435(2) 0.17564(10) 0.0235(5) Uani 1 1 d . . . N2 N 0.35256(16) 0.7718(2) -0.03885(12) 0.0165(5) Uani 1 1 d . . . C2 C 0.2690(2) 0.1777(3) 0.06770(16) 0.0227(7) Uani 1 1 d . . . H2 H 0.2734 0.1314 0.1081 0.027 Uiso 1 1 calc R . . O3 O 0.25656(14) 0.5352(2) -0.09850(10) 0.0209(5) Uani 1 1 d . . . N3 N 0.11985(16) 0.7494(2) 0.03928(12) 0.0171(5) Uani 1 1 d . . . C3 C 0.2708(2) 0.1082(3) 0.00944(17) 0.0273(8) Uani 1 1 d . . . H3 H 0.2760 0.0143 0.0100 0.033 Uiso 1 1 calc R . . O4 O 0.25173(15) 0.3542(2) -0.16444(10) 0.0240(5) Uani 1 1 d . . . C24 C 0.6407(2) 0.3859(3) 0.20798(16) 0.0273(8) Uani 1 1 d . . . H24 H 0.6967 0.3996 0.2030 0.033 Uiso 1 1 calc R . . C4 C 0.2649(2) 0.1805(3) -0.04977(16) 0.0232(7) Uani 1 1 d . . . H4A H 0.2644 0.1359 -0.0899 0.028 Uiso 1 1 calc R . . O5 O 0.40074(14) 0.5967(2) 0.06160(10) 0.0224(5) Uani 1 1 d . . . C5 C 0.25970(19) 0.3198(3) -0.04811(14) 0.0166(6) Uani 1 1 d . . . C22 C 0.4987(3) 0.4015(4) 0.1955(2) 0.0416(9) Uani 1 1 d . . . H22 H 0.4399 0.4292 0.1794 0.050 Uiso 1 1 calc R . . O6 O 0.54427(15) 0.6259(2) 0.07118(13) 0.0371(6) Uani 1 1 d . . . C6 C 0.24979(19) 0.4018(3) 0.12309(14) 0.0169(6) Uani 1 1 d . . . O7 O 0.18132(14) 0.8094(2) -0.08053(10) 0.0222(5) Uani 1 1 d . . . C7 C 0.25617(19) 0.4092(3) -0.10867(14) 0.0171(6) Uani 1 1 d . . . C8 C 0.4393(2) 0.7458(3) -0.01476(15) 0.0213(7) Uani 1 1 d . . . O8 O 0.18912(15) 0.9249(2) -0.17228(11) 0.0323(6) Uani 1 1 d . . . O9 O 0.28568(13) 0.8133(2) 0.09331(10) 0.0197(4) Uani 1 1 d . . . C9 C 0.4995(2) 0.8047(4) -0.04400(18) 0.0331(8) Uani 1 1 d . . . H9 H 0.5596 0.7856 -0.0270 0.040 Uiso 1 1 calc R . . C10 C 0.4690(3) 0.8917(4) -0.09854(19) 0.0372(9) Uani 1 1 d . . . H10 H 0.5086 0.9340 -0.1178 0.045 Uiso 1 1 calc R . . O10 O 0.25596(14) 0.9303(2) 0.17750(10) 0.0225(5) Uani 1 1 d . . . O11 O 0.09673(13) 0.5561(2) -0.05231(10) 0.0210(5) Uani 1 1 d . . . C11 C 0.3790(2) 0.9157(3) -0.12432(16) 0.0275(7) Uani 1 1 d . . . H11 H 0.3568 0.9724 -0.1617 0.033 Uiso 1 1 calc R . . C12 C 0.3231(2) 0.8525(3) -0.09263(15) 0.0187(6) Uani 1 1 d . . . O12 O -0.04972(14) 0.5894(2) -0.08809(10) 0.0254(5) Uani 1 1 d . . . C13 C 0.4645(2) 0.6482(3) 0.04402(16) 0.0226(7) Uani 1 1 d . . . O13 O -0.05156(15) 0.4919(2) 0.19293(11) 0.0353(6) Uani 1 1 d . . . H13A H -0.0741 0.4814 0.1502 0.042 Uiso 1 1 d R . . H13B H -0.0968 0.4735 0.2059 0.042 Uiso 1 1 d R . . C14 C 0.2232(2) 0.8650(3) -0.11821(15) 0.0199(7) Uani 1 1 d . . . O14 O -0.00837(15) 0.1810(2) 0.16854(12) 0.0323(5) Uani 1 1 d . . . H14A H -0.0491 0.1362 0.1782 0.039 Uiso 1 1 d R . . H14B H -0.0311 0.2124 0.1286 0.039 Uiso 1 1 d R . . O15 O 0.13262(18) 0.6353(2) 0.21525(16) 0.0507(8) Uani 1 1 d . . . H15A H 0.1626 0.6451 0.1871 0.061 Uiso 1 1 d R . . H15B H 0.1448 0.7038 0.2415 0.061 Uiso 1 1 d R . . C15 C 0.1362(2) 0.8442(3) 0.08774(15) 0.0183(6) Uani 1 1 d . . . O16 O 0.16796(16) 0.1288(2) 0.25567(12) 0.0336(6) Uani 1 1 d . . . H16A H 0.1910 0.0943 0.2949 0.050 Uiso 1 1 d R . . H16B H 0.1946 0.0950 0.2289 0.050 Uiso 1 1 d R . . C16 C 0.0692(2) 0.9140(4) 0.10408(18) 0.0324(8) Uani 1 1 d . . . H16 H 0.0822 0.9803 0.1379 0.039 Uiso 1 1 calc R . . O17 O 0.04622(16) 0.3420(3) 0.31944(12) 0.0419(7) Uani 1 1 d . . . H17A H 0.0875 0.3133 0.3533 0.050 Uiso 1 1 d R . . H17B H 0.0006 0.3916 0.3046 0.050 Uiso 1 1 d R . . C17 C -0.0180(2) 0.8827(4) 0.0687(2) 0.0451(11) Uani 1 1 d . . . H17 H -0.0647 0.9287 0.0780 0.054 Uiso 1 1 calc R . . C18 C -0.0343(2) 0.7830(4) 0.01990(18) 0.0358(9) Uani 1 1 d . . . H18 H -0.0922 0.7592 -0.0034 0.043 Uiso 1 1 calc R . . O18 O 0.63180(16) 0.7776(2) 0.22348(11) 0.0365(6) Uani 1 1 d . . . H18A H 0.6368 0.7794 0.2660 0.044 Uiso 1 1 d R . . H18B H 0.6779 0.7389 0.2190 0.044 Uiso 1 1 d R . . C19 C 0.0356(2) 0.7182(3) 0.00542(15) 0.0205(7) Uani 1 1 d . . . C20 C 0.2336(2) 0.8661(3) 0.12303(14) 0.0164(6) Uani 1 1 d . . . C21 C 0.0258(2) 0.6123(3) -0.04905(15) 0.0201(7) Uani 1 1 d . . . N4 N 0.56766(19) 0.4477(3) 0.17377(14) 0.0313(7) Uani 1 1 d . . . H4 H 0.5638 0.5077 0.1426 0.038 Uiso 1 1 calc R . . C23 C 0.5319(3) 0.3086(4) 0.24443(19) 0.0402(9) Uani 1 1 d . . . H23 H 0.5009 0.2598 0.2689 0.048 Uiso 1 1 calc R . . N5 N 0.62007(19) 0.3003(3) 0.25100(14) 0.0308(7) Uani 1 1 d . . . H5 H 0.6569 0.2475 0.2788 0.037 Uiso 1 1 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 Gd1 0.01495(9) 0.01464(8) 0.01164(8) -0.00010(6) 0.00185(6) -0.00067(6) O1 0.0281(13) 0.0192(11) 0.0149(11) -0.0023(9) 0.0060(9) -0.0019(9) N1 0.0136(13) 0.0175(13) 0.0161(13) -0.0005(10) 0.0038(10) -0.0015(10) C1 0.0122(15) 0.0194(15) 0.0161(15) 0.0000(12) 0.0032(12) -0.0023(12) Sr2 0.01589(16) 0.02612(16) 0.01405(15) -0.00121(12) 0.00186(11) 0.00218(12) O2 0.0268(13) 0.0281(12) 0.0176(11) 0.0054(9) 0.0095(9) 0.0004(10) N2 0.0198(14) 0.0150(12) 0.0132(13) -0.0002(10) 0.0026(10) 0.0009(10) C2 0.0269(19) 0.0198(15) 0.0223(17) 0.0064(13) 0.0085(14) -0.0008(14) O3 0.0287(13) 0.0185(11) 0.0156(11) 0.0001(9) 0.0067(9) -0.0001(9) N3 0.0163(14) 0.0197(13) 0.0131(13) 0.0013(10) 0.0007(10) -0.0013(11) C3 0.035(2) 0.0174(16) 0.031(2) -0.0017(13) 0.0116(16) -0.0014(14) O4 0.0289(13) 0.0274(12) 0.0160(11) -0.0060(9) 0.0071(9) -0.0017(10) C24 0.029(2) 0.0282(18) 0.0225(18) -0.0013(14) 0.0042(15) 0.0001(15) C4 0.0270(19) 0.0217(16) 0.0227(17) -0.0056(13) 0.0099(14) -0.0019(14) O5 0.0191(12) 0.0254(11) 0.0216(12) 0.0071(9) 0.0043(9) 0.0005(9) C5 0.0143(16) 0.0186(15) 0.0159(15) -0.0029(12) 0.0027(12) -0.0023(12) C22 0.027(2) 0.051(2) 0.045(2) 0.0071(19) 0.0077(17) 0.0006(18) O6 0.0162(13) 0.0533(16) 0.0374(15) 0.0205(12) 0.0008(11) 0.0040(11) C6 0.0106(15) 0.0237(16) 0.0147(15) -0.0007(12) 0.0009(12) -0.0020(12) O7 0.0209(12) 0.0229(11) 0.0206(12) 0.0045(9) 0.0027(9) 0.0011(9) C7 0.0115(15) 0.0241(16) 0.0155(15) -0.0012(13) 0.0036(12) -0.0016(13) C8 0.0198(18) 0.0249(16) 0.0171(16) -0.0003(13) 0.0019(13) -0.0022(13) O8 0.0347(14) 0.0333(13) 0.0223(13) 0.0139(11) -0.0019(10) 0.0013(11) O9 0.0157(11) 0.0203(10) 0.0210(11) -0.0027(9) 0.0021(9) 0.0002(9) C9 0.022(2) 0.041(2) 0.036(2) 0.0108(17) 0.0083(16) -0.0010(16) C10 0.033(2) 0.043(2) 0.040(2) 0.0103(18) 0.0183(18) -0.0065(17) O10 0.0246(12) 0.0253(11) 0.0145(11) -0.0033(9) 0.0011(9) 0.0000(10) O11 0.0178(12) 0.0239(11) 0.0193(11) -0.0036(9) 0.0021(9) -0.0022(9) C11 0.033(2) 0.0268(17) 0.0239(18) 0.0056(14) 0.0111(15) -0.0012(16) C12 0.0254(18) 0.0145(14) 0.0151(15) -0.0018(12) 0.0044(13) -0.0007(13) O12 0.0178(12) 0.0388(13) 0.0164(11) -0.0015(10) -0.0001(9) -0.0082(10) C13 0.0217(18) 0.0250(17) 0.0197(16) -0.0001(13) 0.0036(13) 0.0030(14) O13 0.0224(13) 0.0534(16) 0.0257(13) -0.0109(11) 0.0000(10) 0.0062(12) C14 0.0233(17) 0.0167(15) 0.0171(16) -0.0026(13) 0.0018(13) 0.0007(13) O14 0.0252(13) 0.0367(13) 0.0311(13) 0.0015(11) 0.0021(10) -0.0058(11) O15 0.0392(17) 0.0343(15) 0.080(2) 0.0193(14) 0.0204(15) 0.0042(12) C15 0.0174(16) 0.0217(16) 0.0140(15) -0.0007(12) 0.0018(12) -0.0013(13) O16 0.0403(15) 0.0339(14) 0.0231(13) 0.0078(10) 0.0035(11) 0.0088(11) C16 0.026(2) 0.037(2) 0.030(2) -0.0150(16) 0.0026(15) 0.0006(16) O17 0.0256(14) 0.077(2) 0.0196(13) 0.0148(13) 0.0009(10) 0.0163(13) C17 0.022(2) 0.061(3) 0.050(3) -0.026(2) 0.0077(18) 0.0073(19) C18 0.0127(18) 0.051(2) 0.039(2) -0.0146(18) -0.0003(15) -0.0024(16) O18 0.0343(15) 0.0502(16) 0.0275(14) -0.0027(12) 0.0128(11) 0.0119(12) C19 0.0205(18) 0.0229(16) 0.0158(16) 0.0005(13) 0.0018(13) -0.0009(13) C20 0.0191(16) 0.0144(14) 0.0127(15) 0.0045(12) 0.0000(12) 0.0003(13) C21 0.0239(19) 0.0214(16) 0.0134(15) 0.0039(12) 0.0032(13) -0.0068(14) N4 0.0353(18) 0.0288(15) 0.0263(16) 0.0057(13) 0.0038(13) -0.0002(14) C23 0.039(2) 0.047(2) 0.038(2) 0.0058(19) 0.0164(18) -0.0063(19) N5 0.0367(19) 0.0293(15) 0.0226(16) 0.0066(12) 0.0028(13) 0.0049(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Gd1 O3 2.4197(19) . ? Gd1 O5 2.424(2) . ? Gd1 O9 2.431(2) . ? Gd1 O7 2.434(2) . ? Gd1 O11 2.440(2) . ? Gd1 O1 2.455(2) . ? Gd1 N1 2.497(2) . ? Gd1 N2 2.514(2) . ? Gd1 N3 2.523(2) . ? O1 C6 1.268(3) . ? N1 C5 1.336(4) . ? N1 C1 1.337(4) . ? C1 C2 1.379(4) . ? C1 C6 1.508(4) . ? Sr2 O17 2.534(2) . ? Sr2 O12 2.566(2) 3_565 ? Sr2 O2 2.604(2) . ? Sr2 O14 2.607(2) . ? Sr2 O15 2.617(2) . ? Sr2 O10 2.643(2) 2_545 ? Sr2 O13 2.643(2) . ? Sr2 O16 2.645(2) . ? Sr2 H13A 2.9580 . ? Sr2 H14B 2.8642 . ? Sr2 H15A 2.9496 . ? Sr2 H17A 2.9299 . ? Sr2 H17B 2.7588 . ? O2 C6 1.244(3) . ? N2 C12 1.328(4) . ? N2 C8 1.339(4) . ? C2 C3 1.383(4) . ? C2 H2 0.9300 . ? O3 C7 1.260(3) . ? N3 C15 1.332(4) . ? N3 C19 1.345(4) . ? C3 C4 1.386(4) . ? C3 H3 0.9300 . ? O4 C7 1.247(3) . ? C24 N4 1.311(4) . ? C24 N5 1.327(4) . ? C24 H24 0.9300 . ? C4 C5 1.377(4) . ? C4 H4A 0.9300 . ? O5 C13 1.269(4) . ? C5 C7 1.509(4) . ? C22 C23 1.347(5) . ? C22 N4 1.368(4) . ? C22 H22 0.9300 . ? O6 C13 1.239(4) . ? O7 C14 1.277(3) . ? C8 C9 1.388(4) . ? C8 C13 1.502(4) . ? O8 C14 1.232(4) . ? O9 C20 1.268(3) . ? C9 C10 1.379(5) . ? C9 H9 0.9300 . ? C10 C11 1.384(5) . ? C10 H10 0.9300 . ? O10 C20 1.241(3) . ? O10 Sr2 2.643(2) 2 ? O11 C21 1.268(4) . ? C11 C12 1.387(4) . ? C11 H11 0.9300 . ? C12 C14 1.514(4) . ? O12 C21 1.248(4) . ? O12 Sr2 2.566(2) 3_565 ? O13 H13A 0.8499 . ? O13 H13B 0.8500 . ? O14 H14A 0.8500 . ? O14 H14B 0.8500 . ? O15 H15A 0.8501 . ? O15 H15B 0.8501 . ? C15 C16 1.382(4) . ? C15 C20 1.513(4) . ? O16 H16A 0.8501 . ? O16 H16B 0.8500 . ? C16 C17 1.392(5) . ? C16 H16 0.9300 . ? O17 H17A 0.8499 . ? O17 H17B 0.8500 . ? C17 C18 1.371(5) . ? C17 H17 0.9300 . ? C18 C19 1.380(4) . ? C18 H18 0.9300 . ? O18 H18A 0.8500 . ? O18 H18B 0.8500 . ? C19 C21 1.503(4) . ? N4 H4 0.8600 . ? C23 N5 1.361(4) . ? C23 H23 0.9300 . ? N5 H5 0.8600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Gd1 O5 91.03(7) . . ? O3 Gd1 O9 151.44(7) . . ? O5 Gd1 O9 76.19(7) . . ? O3 Gd1 O7 76.94(7) . . ? O5 Gd1 O7 127.59(7) . . ? O9 Gd1 O7 90.64(7) . . ? O3 Gd1 O11 74.70(7) . . ? O5 Gd1 O11 150.39(7) . . ? O9 Gd1 O11 127.25(7) . . ? O7 Gd1 O11 75.05(7) . . ? O3 Gd1 O1 128.48(7) . . ? O5 Gd1 O1 76.20(7) . . ? O9 Gd1 O1 73.72(7) . . ? O7 Gd1 O1 148.18(7) . . ? O11 Gd1 O1 92.34(7) . . ? O3 Gd1 N1 64.53(7) . . ? O5 Gd1 N1 76.03(7) . . ? O9 Gd1 N1 133.56(7) . . ? O7 Gd1 N1 135.70(7) . . ? O11 Gd1 N1 74.42(7) . . ? O1 Gd1 N1 63.95(7) . . ? O3 Gd1 N2 70.71(7) . . ? O5 Gd1 N2 64.14(7) . . ? O9 Gd1 N2 80.73(7) . . ? O7 Gd1 N2 63.74(7) . . ? O11 Gd1 N2 130.66(7) . . ? O1 Gd1 N2 136.85(8) . . ? N1 Gd1 N2 118.12(7) . . ? O3 Gd1 N3 133.48(8) . . ? O5 Gd1 N3 135.48(7) . . ? O9 Gd1 N3 63.42(7) . . ? O7 Gd1 N3 72.97(7) . . ? O11 Gd1 N3 63.83(7) . . ? O1 Gd1 N3 75.24(7) . . ? N1 Gd1 N3 119.11(7) . . ? N2 Gd1 N3 122.60(8) . . ? C6 O1 Gd1 124.43(17) . . ? C5 N1 C1 119.3(3) . . ? C5 N1 Gd1 119.82(18) . . ? C1 N1 Gd1 120.86(18) . . ? N1 C1 C2 121.9(3) . . ? N1 C1 C6 114.6(2) . . ? C2 C1 C6 123.4(3) . . ? O17 Sr2 O12 140.49(7) . 3_565 ? O17 Sr2 O2 143.55(7) . . ? O12 Sr2 O2 74.93(7) 3_565 . ? O17 Sr2 O14 81.46(8) . . ? O12 Sr2 O14 73.43(7) 3_565 . ? O2 Sr2 O14 109.83(7) . . ? O17 Sr2 O15 103.99(9) . . ? O12 Sr2 O15 81.37(9) 3_565 . ? O2 Sr2 O15 86.90(8) . . ? O14 Sr2 O15 144.25(8) . . ? O17 Sr2 O10 77.04(7) . 2_545 ? O12 Sr2 O10 139.62(7) 3_565 2_545 ? O2 Sr2 O10 73.17(7) . 2_545 ? O14 Sr2 O10 141.40(7) . 2_545 ? O15 Sr2 O10 72.85(8) . 2_545 ? O17 Sr2 O13 70.55(8) . . ? O12 Sr2 O13 73.87(7) 3_565 . ? O2 Sr2 O13 145.14(7) . . ? O14 Sr2 O13 75.44(7) . . ? O15 Sr2 O13 73.44(8) . . ? O10 Sr2 O13 124.93(7) 2_545 . ? O17 Sr2 O16 80.83(8) . . ? O12 Sr2 O16 114.71(7) 3_565 . ? O2 Sr2 O16 73.14(7) . . ? O14 Sr2 O16 66.55(8) . . ? O15 Sr2 O16 148.89(8) . . ? O10 Sr2 O16 78.55(7) 2_545 . ? O13 Sr2 O16 135.15(8) . . ? O17 Sr2 H13A 84.3 . . ? O12 Sr2 H13A 58.3 3_565 . ? O2 Sr2 H13A 132.2 . . ? O14 Sr2 H13A 68.0 . . ? O15 Sr2 H13A 77.3 . . ? O10 Sr2 H13A 139.4 2_545 . ? O13 Sr2 H13A 16.2 . . ? O16 Sr2 H13A 133.7 . . ? O17 Sr2 H14B 93.9 . . ? O12 Sr2 H14B 56.9 3_565 . ? O2 Sr2 H14B 105.9 . . ? O14 Sr2 H14B 17.0 . . ? O15 Sr2 H14B 129.4 . . ? O10 Sr2 H14B 157.7 2_545 . ? O13 Sr2 H14B 68.7 . . ? O16 Sr2 H14B 80.0 . . ? H13A Sr2 H14B 57.6 . . ? O17 Sr2 H15A 119.8 . . ? O12 Sr2 H15A 71.7 3_565 . ? O2 Sr2 H15A 72.1 . . ? O14 Sr2 H15A 143.1 . . ? O15 Sr2 H15A 16.2 . . ? O10 Sr2 H15A 75.4 2_545 . ? O13 Sr2 H15A 83.6 . . ? O16 Sr2 H15A 141.2 . . ? H13A Sr2 H15A 83.5 . . ? H14B Sr2 H15A 126.1 . . ? O17 Sr2 H17A 15.9 . . ? O12 Sr2 H17A 155.6 3_565 . ? O2 Sr2 H17A 127.7 . . ? O14 Sr2 H17A 88.4 . . ? O15 Sr2 H17A 106.4 . . ? O10 Sr2 H17A 63.8 2_545 . ? O13 Sr2 H17A 86.0 . . ? O16 Sr2 H17A 70.5 . . ? H13A Sr2 H17A 100.1 . . ? H14B Sr2 H17A 103.3 . . ? H15A Sr2 H17A 120.4 . . ? O17 Sr2 H17B 17.8 . . ? O12 Sr2 H17B 124.8 3_565 . ? O2 Sr2 H17B 160.3 . . ? O14 Sr2 H17B 79.8 . . ? O15 Sr2 H17B 94.9 . . ? O10 Sr2 H17B 88.5 2_545 . ? O13 Sr2 H17B 52.8 . . ? O16 Sr2 H17B 96.4 . . ? H13A Sr2 H17B 67.1 . . ? H14B Sr2 H17B 88.2 . . ? H15A Sr2 H17B 111.0 . . ? H17A Sr2 H17B 33.2 . . ? C6 O2 Sr2 120.64(19) . . ? C12 N2 C8 119.6(3) . . ? C12 N2 Gd1 120.17(19) . . ? C8 N2 Gd1 119.47(19) . . ? C1 C2 C3 118.8(3) . . ? C1 C2 H2 120.6 . . ? C3 C2 H2 120.6 . . ? C7 O3 Gd1 124.40(17) . . ? C15 N3 C19 119.5(3) . . ? C15 N3 Gd1 120.58(19) . . ? C19 N3 Gd1 119.83(19) . . ? C2 C3 C4 119.1(3) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? N4 C24 N5 107.6(3) . . ? N4 C24 H24 126.2 . . ? N5 C24 H24 126.2 . . ? C5 C4 C3 118.8(3) . . ? C5 C4 H4A 120.6 . . ? C3 C4 H4A 120.6 . . ? C13 O5 Gd1 125.12(19) . . ? N1 C5 C4 122.1(3) . . ? N1 C5 C7 114.5(2) . . ? C4 C5 C7 123.4(3) . . ? C23 C22 N4 107.0(3) . . ? C23 C22 H22 126.5 . . ? N4 C22 H22 126.5 . . ? O2 C6 O1 125.4(3) . . ? O2 C6 C1 118.7(3) . . ? O1 C6 C1 115.9(2) . . ? C14 O7 Gd1 123.82(19) . . ? O4 C7 O3 125.2(3) . . ? O4 C7 C5 118.4(3) . . ? O3 C7 C5 116.4(2) . . ? N2 C8 C9 121.0(3) . . ? N2 C8 C13 115.0(3) . . ? C9 C8 C13 124.0(3) . . ? C20 O9 Gd1 125.21(18) . . ? C10 C9 C8 119.2(3) . . ? C10 C9 H9 120.4 . . ? C8 C9 H9 120.4 . . ? C9 C10 C11 119.5(3) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? C20 O10 Sr2 124.98(18) . 2 ? C21 O11 Gd1 124.42(18) . . ? C10 C11 C12 117.9(3) . . ? C10 C11 H11 121.1 . . ? C12 C11 H11 121.1 . . ? N2 C12 C11 122.7(3) . . ? N2 C12 C14 114.4(3) . . ? C11 C12 C14 122.8(3) . . ? C21 O12 Sr2 127.63(18) . 3_565 ? O6 C13 O5 126.0(3) . . ? O6 C13 C8 118.1(3) . . ? O5 C13 C8 115.9(3) . . ? Sr2 O13 H13A 103.4 . . ? Sr2 O13 H13B 132.1 . . ? H13A O13 H13B 99.1 . . ? O8 C14 O7 125.5(3) . . ? O8 C14 C12 119.3(3) . . ? O7 C14 C12 115.2(3) . . ? Sr2 O14 H14A 140.4 . . ? Sr2 O14 H14B 98.9 . . ? H14A O14 H14B 106.2 . . ? Sr2 O15 H15A 104.7 . . ? Sr2 O15 H15B 141.1 . . ? H15A O15 H15B 105.7 . . ? N3 C15 C16 122.3(3) . . ? N3 C15 C20 113.9(3) . . ? C16 C15 C20 123.8(3) . . ? Sr2 O16 H16A 131.7 . . ? Sr2 O16 H16B 112.6 . . ? H16A O16 H16B 107.1 . . ? C15 C16 C17 118.3(3) . . ? C15 C16 H16 120.9 . . ? C17 C16 H16 120.9 . . ? Sr2 O17 H17A 109.5 . . ? Sr2 O17 H17B 96.2 . . ? H17A O17 H17B 148.4 . . ? C18 C17 C16 119.0(3) . . ? C18 C17 H17 120.5 . . ? C16 C17 H17 120.5 . . ? C17 C18 C19 119.8(3) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? H18A O18 H18B 107.0 . . ? N3 C19 C18 121.0(3) . . ? N3 C19 C21 114.4(3) . . ? C18 C19 C21 124.5(3) . . ? O10 C20 O9 125.9(3) . . ? O10 C20 C15 119.0(3) . . ? O9 C20 C15 115.0(2) . . ? O12 C21 O11 125.5(3) . . ? O12 C21 C19 118.2(3) . . ? O11 C21 C19 116.2(3) . . ? C24 N4 C22 109.3(3) . . ? C24 N4 H4 125.3 . . ? C22 N4 H4 125.3 . . ? C22 C23 N5 106.3(3) . . ? C22 C23 H23 126.9 . . ? N5 C23 H23 126.9 . . ? C24 N5 C23 109.7(3) . . ? C24 N5 H5 125.2 . . ? C23 N5 H5 125.2 . . ? 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 O3 Gd1 O1 C6 -2.2(3) . . . . ? O5 Gd1 O1 C6 -82.4(2) . . . . ? O9 Gd1 O1 C6 -161.7(2) . . . . ? O7 Gd1 O1 C6 134.9(2) . . . . ? O11 Gd1 O1 C6 70.0(2) . . . . ? N1 Gd1 O1 C6 -1.4(2) . . . . ? N2 Gd1 O1 C6 -105.6(2) . . . . ? N3 Gd1 O1 C6 132.2(2) . . . . ? O3 Gd1 N1 C5 -3.0(2) . . . . ? O5 Gd1 N1 C5 -101.0(2) . . . . ? O9 Gd1 N1 C5 -155.85(19) . . . . ? O7 Gd1 N1 C5 29.2(3) . . . . ? O11 Gd1 N1 C5 77.1(2) . . . . ? O1 Gd1 N1 C5 177.7(2) . . . . ? N2 Gd1 N1 C5 -51.0(2) . . . . ? N3 Gd1 N1 C5 124.4(2) . . . . ? O3 Gd1 N1 C1 177.4(2) . . . . ? O5 Gd1 N1 C1 79.4(2) . . . . ? O9 Gd1 N1 C1 24.6(3) . . . . ? O7 Gd1 N1 C1 -150.39(19) . . . . ? O11 Gd1 N1 C1 -102.4(2) . . . . ? O1 Gd1 N1 C1 -1.8(2) . . . . ? N2 Gd1 N1 C1 129.4(2) . . . . ? N3 Gd1 N1 C1 -55.2(2) . . . . ? C5 N1 C1 C2 1.9(4) . . . . ? Gd1 N1 C1 C2 -178.6(2) . . . . ? C5 N1 C1 C6 -175.3(3) . . . . ? Gd1 N1 C1 C6 4.2(3) . . . . ? O17 Sr2 O2 C6 -164.1(2) . . . . ? O12 Sr2 O2 C6 27.3(2) 3_565 . . . ? O14 Sr2 O2 C6 93.0(2) . . . . ? O15 Sr2 O2 C6 -54.6(2) . . . . ? O10 Sr2 O2 C6 -127.6(2) 2_545 . . . ? O13 Sr2 O2 C6 0.2(3) . . . . ? O16 Sr2 O2 C6 149.6(2) . . . . ? O3 Gd1 N2 C12 74.8(2) . . . . ? O5 Gd1 N2 C12 175.8(2) . . . . ? O9 Gd1 N2 C12 -105.1(2) . . . . ? O7 Gd1 N2 C12 -9.76(19) . . . . ? O11 Gd1 N2 C12 26.8(2) . . . . ? O1 Gd1 N2 C12 -158.98(18) . . . . ? N1 Gd1 N2 C12 120.1(2) . . . . ? N3 Gd1 N2 C12 -55.1(2) . . . . ? O3 Gd1 N2 C8 -95.3(2) . . . . ? O5 Gd1 N2 C8 5.7(2) . . . . ? O9 Gd1 N2 C8 84.8(2) . . . . ? O7 Gd1 N2 C8 -179.9(2) . . . . ? O11 Gd1 N2 C8 -143.3(2) . . . . ? O1 Gd1 N2 C8 30.9(2) . . . . ? N1 Gd1 N2 C8 -50.0(2) . . . . ? N3 Gd1 N2 C8 134.8(2) . . . . ? N1 C1 C2 C3 -2.4(5) . . . . ? C6 C1 C2 C3 174.5(3) . . . . ? O5 Gd1 O3 C7 79.8(2) . . . . ? O9 Gd1 O3 C7 142.0(2) . . . . ? O7 Gd1 O3 C7 -151.8(2) . . . . ? O11 Gd1 O3 C7 -74.0(2) . . . . ? O1 Gd1 O3 C7 6.6(3) . . . . ? N1 Gd1 O3 C7 5.8(2) . . . . ? N2 Gd1 O3 C7 141.8(2) . . . . ? N3 Gd1 O3 C7 -101.1(2) . . . . ? O3 Gd1 N3 C15 -152.75(19) . . . . ? O5 Gd1 N3 C15 26.0(3) . . . . ? O9 Gd1 N3 C15 -1.22(19) . . . . ? O7 Gd1 N3 C15 -100.8(2) . . . . ? O11 Gd1 N3 C15 177.8(2) . . . . ? O1 Gd1 N3 C15 77.7(2) . . . . ? N1 Gd1 N3 C15 125.9(2) . . . . ? N2 Gd1 N3 C15 -59.0(2) . . . . ? O3 Gd1 N3 C19 23.5(2) . . . . ? O5 Gd1 N3 C19 -157.81(19) . . . . ? O9 Gd1 N3 C19 175.0(2) . . . . ? O7 Gd1 N3 C19 75.4(2) . . . . ? O11 Gd1 N3 C19 -5.94(19) . . . . ? O1 Gd1 N3 C19 -106.1(2) . . . . ? N1 Gd1 N3 C19 -57.9(2) . . . . ? N2 Gd1 N3 C19 117.3(2) . . . . ? C1 C2 C3 C4 0.6(5) . . . . ? C2 C3 C4 C5 1.7(5) . . . . ? O3 Gd1 O5 C13 63.9(2) . . . . ? O9 Gd1 O5 C13 -90.3(2) . . . . ? O7 Gd1 O5 C13 -10.3(3) . . . . ? O11 Gd1 O5 C13 123.8(2) . . . . ? O1 Gd1 O5 C13 -166.6(2) . . . . ? N1 Gd1 O5 C13 127.3(2) . . . . ? N2 Gd1 O5 C13 -4.0(2) . . . . ? N3 Gd1 O5 C13 -115.2(2) . . . . ? C1 N1 C5 C4 0.6(4) . . . . ? Gd1 N1 C5 C4 -179.0(2) . . . . ? C1 N1 C5 C7 -179.6(2) . . . . ? Gd1 N1 C5 C7 0.9(3) . . . . ? C3 C4 C5 N1 -2.3(5) . . . . ? C3 C4 C5 C7 177.8(3) . . . . ? Sr2 O2 C6 O1 58.6(4) . . . . ? Sr2 O2 C6 C1 -120.4(2) . . . . ? Gd1 O1 C6 O2 -175.0(2) . . . . ? Gd1 O1 C6 C1 3.9(4) . . . . ? N1 C1 C6 O2 173.9(3) . . . . ? C2 C1 C6 O2 -3.3(4) . . . . ? N1 C1 C6 O1 -5.2(4) . . . . ? C2 C1 C6 O1 177.7(3) . . . . ? O3 Gd1 O7 C14 -59.6(2) . . . . ? O5 Gd1 O7 C14 21.5(2) . . . . ? O9 Gd1 O7 C14 94.5(2) . . . . ? O11 Gd1 O7 C14 -137.0(2) . . . . ? O1 Gd1 O7 C14 153.5(2) . . . . ? N1 Gd1 O7 C14 -89.2(2) . . . . ? N2 Gd1 O7 C14 15.1(2) . . . . ? N3 Gd1 O7 C14 156.3(2) . . . . ? Gd1 O3 C7 O4 171.3(2) . . . . ? Gd1 O3 C7 C5 -7.5(4) . . . . ? N1 C5 C7 O4 -174.9(3) . . . . ? C4 C5 C7 O4 5.0(4) . . . . ? N1 C5 C7 O3 4.0(4) . . . . ? C4 C5 C7 O3 -176.1(3) . . . . ? C12 N2 C8 C9 1.7(4) . . . . ? Gd1 N2 C8 C9 171.9(2) . . . . ? C12 N2 C8 C13 -177.2(2) . . . . ? Gd1 N2 C8 C13 -7.0(3) . . . . ? O3 Gd1 O9 C20 143.8(2) . . . . ? O5 Gd1 O9 C20 -150.6(2) . . . . ? O7 Gd1 O9 C20 80.7(2) . . . . ? O11 Gd1 O9 C20 9.1(2) . . . . ? O1 Gd1 O9 C20 -71.2(2) . . . . ? N1 Gd1 O9 C20 -95.8(2) . . . . ? N2 Gd1 O9 C20 144.0(2) . . . . ? N3 Gd1 O9 C20 10.2(2) . . . . ? N2 C8 C9 C10 0.3(5) . . . . ? C13 C8 C9 C10 179.1(3) . . . . ? C8 C9 C10 C11 -1.8(6) . . . . ? O3 Gd1 O11 C21 -147.9(2) . . . . ? O5 Gd1 O11 C21 148.5(2) . . . . ? O9 Gd1 O11 C21 11.5(2) . . . . ? O7 Gd1 O11 C21 -67.6(2) . . . . ? O1 Gd1 O11 C21 82.8(2) . . . . ? N1 Gd1 O11 C21 144.9(2) . . . . ? N2 Gd1 O11 C21 -101.2(2) . . . . ? N3 Gd1 O11 C21 10.5(2) . . . . ? C9 C10 C11 C12 1.4(5) . . . . ? C8 N2 C12 C11 -2.2(4) . . . . ? Gd1 N2 C12 C11 -172.3(2) . . . . ? C8 N2 C12 C14 175.4(2) . . . . ? Gd1 N2 C12 C14 5.3(3) . . . . ? C10 C11 C12 N2 0.6(5) . . . . ? C10 C11 C12 C14 -176.8(3) . . . . ? Gd1 O5 C13 O6 -178.7(2) . . . . ? Gd1 O5 C13 C8 2.0(4) . . . . ? N2 C8 C13 O6 -175.9(3) . . . . ? C9 C8 C13 O6 5.2(5) . . . . ? N2 C8 C13 O5 3.5(4) . . . . ? C9 C8 C13 O5 -175.4(3) . . . . ? Gd1 O7 C14 O8 161.3(2) . . . . ? Gd1 O7 C14 C12 -18.1(3) . . . . ? N2 C12 C14 O8 -171.9(3) . . . . ? C11 C12 C14 O8 5.7(4) . . . . ? N2 C12 C14 O7 7.6(4) . . . . ? C11 C12 C14 O7 -174.8(3) . . . . ? C19 N3 C15 C16 -1.1(4) . . . . ? Gd1 N3 C15 C16 175.1(2) . . . . ? C19 N3 C15 C20 178.3(2) . . . . ? Gd1 N3 C15 C20 -5.5(3) . . . . ? N3 C15 C16 C17 0.5(5) . . . . ? C20 C15 C16 C17 -178.8(3) . . . . ? C15 C16 C17 C18 0.9(6) . . . . ? C16 C17 C18 C19 -1.7(6) . . . . ? C15 N3 C19 C18 0.2(4) . . . . ? Gd1 N3 C19 C18 -176.0(2) . . . . ? C15 N3 C19 C21 178.6(2) . . . . ? Gd1 N3 C19 C21 2.4(3) . . . . ? C17 C18 C19 N3 1.2(5) . . . . ? C17 C18 C19 C21 -177.1(3) . . . . ? Sr2 O10 C20 O9 -36.3(4) 2 . . . ? Sr2 O10 C20 C15 142.5(2) 2 . . . ? Gd1 O9 C20 O10 162.3(2) . . . . ? Gd1 O9 C20 C15 -16.5(3) . . . . ? N3 C15 C20 O10 -165.3(2) . . . . ? C16 C15 C20 O10 14.1(4) . . . . ? N3 C15 C20 O9 13.6(4) . . . . ? C16 C15 C20 O9 -167.1(3) . . . . ? Sr2 O12 C21 O11 -61.5(4) 3_565 . . . ? Sr2 O12 C21 C19 116.5(3) 3_565 . . . ? Gd1 O11 C21 O12 164.7(2) . . . . ? Gd1 O11 C21 C19 -13.2(3) . . . . ? N3 C19 C21 O12 -171.6(3) . . . . ? C18 C19 C21 O12 6.7(5) . . . . ? N3 C19 C21 O11 6.5(4) . . . . ? C18 C19 C21 O11 -175.1(3) . . . . ? N5 C24 N4 C22 0.4(4) . . . . ? C23 C22 N4 C24 -0.1(4) . . . . ? N4 C22 C23 N5 -0.2(4) . . . . ? N4 C24 N5 C23 -0.5(4) . . . . ? C22 C23 N5 C24 0.5(4) . . . . ? 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 O13 H13A O11 0.85 1.96 2.797(3) 166.1 3_565 O14 H14A O8 0.85 2.26 3.061(3) 157.0 3_565 O14 H14B O7 0.85 2.30 2.801(3) 118.1 3_565 O14 H14B O12 0.85 2.60 3.092(3) 118.2 3_565 O13 H13B O18 0.85 2.57 3.204(3) 132.3 2_545 O15 H15A O1 0.85 2.54 3.288(4) 146.7 . O15 H15A O16 0.85 2.59 3.030(4) 113.0 2 O15 H15B O2 0.85 2.47 3.233(4) 149.6 2 O15 H15B O2 0.85 2.47 3.233(4) 149.6 2 O16 H16A O1 0.85 1.96 2.808(3) 174.0 2_545 O16 H16B O10 0.85 2.30 3.102(3) 157.9 1_545 O17 H17A O9 0.85 1.98 2.748(3) 149.5 2_545 O17 H17B O18 0.85 2.30 2.763(3) 114.9 2_545 O17 H17B O13 0.85 2.40 2.991(3) 126.7 . O18 H18A O8 0.85 2.39 2.870(3) 115.9 4_676 O18 H18B O4 0.85 2.01 2.797(3) 153.4 3_665 N4 H4 O6 0.86 1.82 2.681(4) 173.7 . N5 H5 O4 0.86 1.89 2.747(4) 171.0 4_666 C2 H2 O10 0.93 2.50 3.365(4) 154.5 1_545 C3 H3 O9 0.93 2.59 3.352(4) 139.4 1_545 C23 H23 O15 0.93 2.54 3.406(5) 154.9 2_545 C24 H24 O3 0.93 2.54 3.221(4) 130.4 3_665 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.122 _refine_diff_density_min -0.674 _refine_diff_density_rms 0.093 _database_code_depnum_ccdc_archive 'CCDC 773509' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_CCDC899495 #TrackingRef '17737_web_deposit_cif_file_0_YanmeiChen_1360833181.3 (CCDC899495).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H19 N3 O17 Sr Tb, C3 H5 N2, H2 O' _chemical_formula_sum 'C24 H26 N5 O18 Sr Tb' _chemical_formula_weight 919.04 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.8140(17) _cell_length_b 9.9086(11) _cell_length_c 20.500(2) _cell_angle_alpha 90.00 _cell_angle_beta 106.963(2) _cell_angle_gamma 90.00 _cell_volume 3072.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6202 _cell_measurement_theta_min 2.303 _cell_measurement_theta_max 28.208 _exptl_crystal_description polyhedron _exptl_crystal_colour colourless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.987 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1808 _exptl_absorpt_coefficient_mu 4.111 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3354 _exptl_absorpt_correction_T_max 0.4264 _exptl_absorpt_process_details 'SADABS (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20993 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0441 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 28.25 _reflns_number_total 7585 _reflns_number_gt 5923 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX-II (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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 'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7585 _refine_ls_number_parameters 443 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0524 _refine_ls_R_factor_gt 0.0362 _refine_ls_wR_factor_ref 0.0946 _refine_ls_wR_factor_gt 0.0870 _refine_ls_goodness_of_fit_ref 0.981 _refine_ls_restrained_S_all 0.981 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Tb1 Tb 0.245491(11) 0.361523(16) 0.005557(8) 0.02771(7) Uani 1 1 d . . . Sr1 Sr 0.10448(2) 0.62673(4) 0.217488(18) 0.03444(10) Uani 1 1 d . . . O1 O 0.18147(17) 0.1923(3) -0.08001(13) 0.0373(6) Uani 1 1 d . . . C1 C 0.3234(3) 0.1483(3) -0.0913(2) 0.0336(8) Uani 1 1 d . . . N1 N 0.3523(2) 0.2292(3) -0.03791(15) 0.0309(6) Uani 1 1 d . . . N2 N 0.25668(19) 0.6115(3) 0.00812(15) 0.0301(7) Uani 1 1 d . . . O2 O 0.1896(2) 0.0756(3) -0.17069(15) 0.0531(8) Uani 1 1 d . . . C2 C 0.3793(3) 0.0840(4) -0.1223(2) 0.0454(10) Uani 1 1 d . . . H2 H 0.3573 0.0265 -0.1593 0.054 Uiso 1 1 calc R . . O3 O 0.39967(17) 0.4060(3) 0.06083(14) 0.0390(6) Uani 1 1 d . . . N3 N -0.12134(19) 0.7483(3) -0.03899(14) 0.0308(6) Uani 1 1 d . . . C3 C 0.4686(3) 0.1083(5) -0.0964(3) 0.0589(13) Uani 1 1 d . . . H3 H 0.5084 0.0666 -0.1156 0.071 Uiso 1 1 calc R . . N4 N 0.1207(3) 0.8001(4) 0.75091(18) 0.0510(9) Uani 1 1 d . . . H4A H 0.1580 0.7486 0.7789 0.061 Uiso 1 1 calc R . . O4 O 0.5433(2) 0.3752(3) 0.07206(19) 0.0609(10) Uani 1 1 d . . . C4 C 0.4989(3) 0.1948(5) -0.0418(3) 0.0555(12) Uani 1 1 d . . . H4 H 0.5590 0.2123 -0.0239 0.067 Uiso 1 1 calc R . . O5 O 0.25720(18) 0.4642(3) -0.09772(12) 0.0364(6) Uani 1 1 d . . . N5 N 0.0672(3) 0.9458(4) 0.67374(19) 0.0529(9) Uani 1 1 d . . . H5 H 0.0628 1.0056 0.6425 0.063 Uiso 1 1 calc R . . C5 C 0.4389(2) 0.2548(4) -0.0141(2) 0.0373(9) Uani 1 1 d . . . O6 O 0.2514(2) 0.6440(3) -0.16425(14) 0.0413(7) Uani 1 1 d . . . C6 C 0.2234(3) 0.1362(3) -0.1169(2) 0.0364(9) Uani 1 1 d . . . O7 O 0.24547(18) 0.4695(3) 0.11254(12) 0.0353(6) Uani 1 1 d . . . C7 C 0.4641(3) 0.3540(4) 0.0451(2) 0.0389(9) Uani 1 1 d . . . C8 C 0.2587(2) 0.6793(4) -0.04799(18) 0.0298(7) Uani 1 1 d . . . O8 O 0.24314(19) 0.6531(3) 0.17499(14) 0.0397(6) Uani 1 1 d . . . O9 O 0.04827(18) 0.5895(3) 0.08801(14) 0.0429(7) Uani 1 1 d . . . C9 C 0.2642(3) 0.8169(4) -0.0495(2) 0.0386(9) Uani 1 1 d . . . H9 H 0.2647 0.8612 -0.0893 0.046 Uiso 1 1 calc R . . C10 C 0.2690(3) 0.8898(4) 0.0097(2) 0.0445(10) Uani 1 1 d . . . H10 H 0.2736 0.9834 0.0103 0.053 Uiso 1 1 calc R . . O10 O -0.09806(17) 0.5557(3) 0.05216(13) 0.0365(6) Uani 1 1 d . . . C11 C 0.2667(3) 0.8192(4) 0.0676(2) 0.0404(9) Uani 1 1 d . . . H11 H 0.2703 0.8649 0.1079 0.048 Uiso 1 1 calc R . . O11 O -0.28693(17) 0.8126(3) -0.09217(13) 0.0358(6) Uani 1 1 d . . . C12 C 0.2591(2) 0.6812(4) 0.06457(18) 0.0307(7) Uani 1 1 d . . . O12 O -0.25819(18) 0.9285(3) -0.17644(13) 0.0386(6) Uani 1 1 d . . . C13 C 0.2556(2) 0.5893(4) -0.10862(18) 0.0311(7) Uani 1 1 d . . . O13 O -0.0089(2) 0.8199(3) 0.16843(17) 0.0551(8) Uani 1 1 d . . . H13A H -0.0431 0.8819 0.1744 0.066 Uiso 1 1 d R . . H13B H -0.0360 0.7809 0.1313 0.066 Uiso 1 1 d R . . C14 C 0.2484(2) 0.5961(4) 0.12260(19) 0.0312(8) Uani 1 1 d . . . O14 O -0.0517(2) 0.5101(3) 0.19311(16) 0.0577(9) Uani 1 1 d . . . H14A H -0.0855 0.5016 0.1526 0.069 Uiso 1 1 d R . . H14B H -0.0968 0.5229 0.2069 0.069 Uiso 1 1 d R . . C15 C -0.0377(3) 0.7174(4) -0.00566(19) 0.0352(8) Uani 1 1 d . . . O15 O 0.0466(2) 0.6584(4) 0.31923(17) 0.0707(11) Uani 1 1 d . . . H15A H -0.0063 0.6731 0.3193 0.085 Uiso 1 1 d R . . H15B H 0.0905 0.6823 0.3523 0.085 Uiso 1 1 d R . . O16 O 0.1698(2) 0.8698(3) 0.25555(17) 0.0564(9) Uani 1 1 d . . . H16A H 0.1893 0.9342 0.2366 0.068 Uiso 1 1 d R . . H16B H 0.1865 0.8965 0.2967 0.068 Uiso 1 1 d R . . C16 C 0.0326(3) 0.7815(5) -0.0201(2) 0.0539(12) Uani 1 1 d . . . H16 H 0.0904 0.7582 0.0034 0.065 Uiso 1 1 calc R . . O17 O 0.1323(3) 0.3649(3) 0.2164(3) 0.0834(14) Uani 1 1 d . . . H17A H 0.1197 0.3091 0.1834 0.100 Uiso 1 1 d R . . H17B H 0.1867 0.3503 0.2362 0.100 Uiso 1 1 d R . . C17 C 0.0158(3) 0.8803(6) -0.0698(3) 0.0699(17) Uani 1 1 d . . . H17 H 0.0621 0.9254 -0.0798 0.084 Uiso 1 1 calc R . . O18 O 0.1331(2) 0.2783(4) 0.72363(16) 0.0623(9) Uani 1 1 d . . . H18A H 0.1575 0.2548 0.6935 0.075 Uiso 1 1 d R . . H18B H 0.1382 0.2111 0.7502 0.075 Uiso 1 1 d R . . C18 C -0.0713(3) 0.9112(5) -0.1044(2) 0.0518(11) Uani 1 1 d . . . H18 H -0.0846 0.9771 -0.1382 0.062 Uiso 1 1 calc R . . C19 C -0.1383(3) 0.8422(4) -0.08766(19) 0.0344(8) Uani 1 1 d . . . C20 C -0.0274(3) 0.6111(4) 0.04891(19) 0.0338(8) Uani 1 1 d . . . C21 C -0.2353(3) 0.8649(3) -0.12255(19) 0.0313(8) Uani 1 1 d . . . C22 C 0.1405(3) 0.8865(4) 0.7079(2) 0.0463(11) Uani 1 1 d . . . H22 H 0.1964 0.9018 0.7031 0.056 Uiso 1 1 calc R . . C23 C -0.0019(4) 0.8983(6) 0.6952(3) 0.0656(14) Uani 1 1 d . . . H23 H -0.0608 0.9244 0.6794 0.079 Uiso 1 1 calc R . . C24 C 0.0336(4) 0.8053(6) 0.7441(3) 0.0659(14) Uani 1 1 d . . . H24 H 0.0034 0.7548 0.7684 0.079 Uiso 1 1 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 Tb1 0.02865(11) 0.02265(9) 0.02990(10) 0.00015(6) 0.00550(7) 0.00093(7) Sr1 0.02929(19) 0.0390(2) 0.03307(19) 0.00117(14) 0.00602(15) -0.00192(15) O1 0.0352(15) 0.0351(14) 0.0402(15) -0.0087(12) 0.0090(12) -0.0025(12) C1 0.038(2) 0.0262(18) 0.0355(19) 0.0007(14) 0.0097(16) 0.0000(15) N1 0.0328(17) 0.0251(15) 0.0331(15) -0.0007(12) 0.0069(13) 0.0006(13) N2 0.0298(17) 0.0237(15) 0.0367(17) -0.0001(11) 0.0093(14) 0.0025(12) O2 0.0533(19) 0.0542(19) 0.0445(17) -0.0194(14) 0.0032(14) -0.0054(16) C2 0.053(3) 0.036(2) 0.050(2) -0.0121(19) 0.019(2) 0.001(2) O3 0.0327(14) 0.0392(15) 0.0433(15) -0.0098(12) 0.0082(12) -0.0008(12) N3 0.0292(16) 0.0289(15) 0.0312(15) -0.0011(12) 0.0041(13) 0.0009(13) C3 0.044(3) 0.065(3) 0.073(3) -0.018(3) 0.025(3) 0.008(2) N4 0.064(3) 0.041(2) 0.044(2) 0.0102(16) 0.0090(18) 0.0053(19) O4 0.0299(16) 0.079(3) 0.068(2) -0.0305(17) 0.0041(15) -0.0065(15) C4 0.038(2) 0.060(3) 0.070(3) -0.020(2) 0.018(2) 0.001(2) O5 0.0490(16) 0.0277(13) 0.0340(13) -0.0002(10) 0.0145(12) 0.0012(12) N5 0.056(2) 0.046(2) 0.051(2) 0.0127(17) 0.0064(18) 0.0040(19) C5 0.032(2) 0.036(2) 0.044(2) -0.0014(16) 0.0099(17) 0.0031(16) O6 0.0471(17) 0.0417(16) 0.0360(15) 0.0090(12) 0.0137(13) 0.0009(13) C6 0.044(2) 0.0234(18) 0.037(2) 0.0002(15) 0.0050(17) -0.0010(16) O7 0.0438(16) 0.0280(13) 0.0347(13) 0.0029(10) 0.0125(12) 0.0030(12) C7 0.033(2) 0.037(2) 0.045(2) -0.0051(17) 0.0085(18) -0.0039(17) C8 0.0279(18) 0.0275(17) 0.0351(19) 0.0019(14) 0.0108(15) 0.0013(14) O8 0.0423(16) 0.0407(16) 0.0393(15) -0.0069(12) 0.0170(13) -0.0029(12) O9 0.0320(15) 0.0552(18) 0.0368(15) 0.0054(13) 0.0027(12) 0.0091(14) C9 0.046(2) 0.0316(19) 0.041(2) 0.0058(16) 0.0174(18) 0.0017(18) C10 0.058(3) 0.0231(19) 0.055(3) -0.0007(16) 0.021(2) -0.0050(17) O10 0.0339(15) 0.0327(14) 0.0401(14) 0.0040(11) 0.0066(12) 0.0029(11) C11 0.044(2) 0.032(2) 0.044(2) -0.0076(17) 0.0116(18) 0.0014(18) O11 0.0305(14) 0.0323(14) 0.0418(15) 0.0060(11) 0.0063(12) 0.0037(11) C12 0.0301(19) 0.0278(17) 0.0340(19) -0.0019(14) 0.0089(15) 0.0003(15) O12 0.0415(16) 0.0362(15) 0.0323(14) 0.0051(11) 0.0017(12) 0.0010(13) C13 0.0302(19) 0.0314(18) 0.0319(18) 0.0033(15) 0.0095(15) 0.0014(16) O13 0.0457(18) 0.0482(18) 0.064(2) -0.0038(15) 0.0048(15) 0.0084(15) C14 0.0265(18) 0.0323(19) 0.0332(19) -0.0023(15) 0.0063(15) 0.0018(15) O14 0.0404(17) 0.072(2) 0.0540(19) 0.0121(16) 0.0036(14) -0.0127(16) C15 0.033(2) 0.035(2) 0.0366(19) 0.0022(15) 0.0093(16) 0.0035(16) O15 0.0366(18) 0.130(4) 0.0430(18) -0.0220(19) 0.0076(15) -0.0115(19) O16 0.069(2) 0.0434(18) 0.0498(19) -0.0086(13) 0.0067(17) -0.0118(15) C16 0.027(2) 0.064(3) 0.067(3) 0.018(2) 0.008(2) 0.002(2) O17 0.055(2) 0.055(2) 0.140(4) -0.041(2) 0.027(3) -0.0103(17) C17 0.038(3) 0.082(4) 0.089(4) 0.037(3) 0.016(3) -0.005(3) O18 0.069(2) 0.065(2) 0.059(2) 0.0011(17) 0.0295(18) 0.0135(19) C18 0.039(2) 0.056(3) 0.055(3) 0.019(2) 0.005(2) -0.003(2) C19 0.035(2) 0.032(2) 0.0350(19) 0.0019(15) 0.0075(16) -0.0009(16) C20 0.032(2) 0.035(2) 0.0316(19) -0.0064(15) 0.0055(16) 0.0070(16) C21 0.035(2) 0.0245(17) 0.0306(18) -0.0019(14) 0.0036(15) 0.0017(15) C22 0.047(3) 0.044(2) 0.047(2) 0.0019(18) 0.012(2) 0.001(2) C23 0.050(3) 0.074(4) 0.072(4) 0.012(3) 0.017(3) 0.005(3) C24 0.060(3) 0.069(3) 0.073(4) 0.014(3) 0.026(3) -0.007(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Tb1 O5 2.404(2) . ? Tb1 O3 2.411(3) . ? Tb1 O11 2.425(3) 3_565 ? Tb1 O1 2.424(3) . ? Tb1 O10 2.429(3) 3_565 ? Tb1 O7 2.440(2) . ? Tb1 N2 2.483(3) . ? Tb1 N1 2.499(3) . ? Tb1 N3 2.509(3) 3_565 ? Sr1 O15 2.530(3) . ? Sr1 O9 2.568(3) . ? Sr1 O8 2.598(3) . ? Sr1 O13 2.615(3) . ? Sr1 O17 2.632(3) . ? Sr1 O14 2.639(3) . ? Sr1 O12 2.644(3) 4_676 ? Sr1 O16 2.647(3) . ? Sr1 C14 3.412(4) . ? Sr1 H13B 2.8464 . ? Sr1 H15B 2.8885 . ? O1 C6 1.270(5) . ? C1 N1 1.326(5) . ? C1 C2 1.385(5) . ? C1 C6 1.518(6) . ? N1 C5 1.336(5) . ? N2 C12 1.338(5) . ? N2 C8 1.341(5) . ? O2 C6 1.233(5) . ? C2 C3 1.378(6) . ? C2 H2 0.9300 . ? O3 C7 1.264(5) . ? N3 C19 1.333(5) . ? N3 C15 1.335(5) . ? N3 Tb1 2.509(3) 3_565 ? C3 C4 1.381(7) . ? C3 H3 0.9300 . ? N4 C22 1.330(6) . ? N4 C24 1.345(6) . ? N4 H4A 0.8600 . ? O4 C7 1.231(5) . ? C4 C5 1.375(6) . ? C4 H4 0.9300 . ? O5 C13 1.259(4) . ? N5 C22 1.307(6) . ? N5 C23 1.374(6) . ? N5 H5 0.8600 . ? C5 C7 1.522(5) . ? O6 C13 1.247(4) . ? O7 C14 1.270(4) . ? C8 C9 1.366(5) . ? C8 C13 1.519(5) . ? O8 C14 1.238(4) . ? O9 C20 1.250(5) . ? C9 C10 1.395(6) . ? C9 H9 0.9300 . ? C10 C11 1.386(6) . ? C10 H10 0.9300 . ? O10 C20 1.264(5) . ? O10 Tb1 2.429(3) 3_565 ? C11 C12 1.373(5) . ? C11 H11 0.9300 . ? O11 C21 1.272(5) . ? O11 Tb1 2.425(3) 3_565 ? C12 C14 1.507(5) . ? O12 C21 1.231(4) . ? O12 Sr1 2.644(3) 4_575 ? O13 H13A 0.8500 . ? O13 H13B 0.8500 . ? O14 H14A 0.8500 . ? O14 H14B 0.8499 . ? C15 C16 1.385(5) . ? C15 C20 1.510(5) . ? O15 H15A 0.8500 . ? O15 H15B 0.8500 . ? O16 H16A 0.8500 . ? O16 H16B 0.8499 . ? C16 C17 1.382(7) . ? C16 H16 0.9300 . ? O17 H17A 0.8500 . ? O17 H17B 0.8500 . ? C17 C18 1.388(7) . ? C17 H17 0.9300 . ? O18 H18A 0.8500 . ? O18 H18B 0.8500 . ? C18 C19 1.384(6) . ? C18 H18 0.9300 . ? C19 C21 1.510(5) . ? C22 H22 0.9300 . ? C23 C24 1.357(7) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Tb1 O3 90.54(9) . . ? O5 Tb1 O11 150.70(9) . 3_565 ? O3 Tb1 O11 76.45(9) . 3_565 ? O5 Tb1 O1 77.20(9) . . ? O3 Tb1 O1 128.19(9) . . ? O11 Tb1 O1 90.25(10) 3_565 . ? O5 Tb1 O10 74.79(9) . 3_565 ? O3 Tb1 O10 149.62(10) . 3_565 ? O11 Tb1 O10 127.81(9) 3_565 3_565 ? O1 Tb1 O10 75.06(9) . 3_565 ? O5 Tb1 O7 128.78(9) . . ? O3 Tb1 O7 76.27(9) . . ? O11 Tb1 O7 74.01(9) 3_565 . ? O1 Tb1 O7 147.56(9) . . ? O10 Tb1 O7 92.17(9) 3_565 . ? O5 Tb1 N2 64.74(9) . . ? O3 Tb1 N2 75.61(9) . . ? O11 Tb1 N2 133.79(9) 3_565 . ? O1 Tb1 N2 135.84(9) . . ? O10 Tb1 N2 74.07(9) 3_565 . ? O7 Tb1 N2 64.05(9) . . ? O5 Tb1 N1 70.99(9) . . ? O3 Tb1 N1 64.36(9) . . ? O11 Tb1 N1 79.71(9) 3_565 . ? O1 Tb1 N1 64.04(9) . . ? O10 Tb1 N1 131.01(9) 3_565 . ? O7 Tb1 N1 136.70(9) . . ? N2 Tb1 N1 118.66(10) . . ? O5 Tb1 N3 133.75(9) . 3_565 ? O3 Tb1 N3 135.70(9) . 3_565 ? O11 Tb1 N3 63.72(9) 3_565 3_565 ? O1 Tb1 N3 72.71(9) . 3_565 ? O10 Tb1 N3 64.09(9) 3_565 3_565 ? O7 Tb1 N3 74.88(9) . 3_565 ? N2 Tb1 N3 118.92(10) . 3_565 ? N1 Tb1 N3 122.29(10) . 3_565 ? O15 Sr1 O9 140.41(10) . . ? O15 Sr1 O8 143.87(10) . . ? O9 Sr1 O8 74.89(9) . . ? O15 Sr1 O13 81.61(12) . . ? O9 Sr1 O13 73.50(10) . . ? O8 Sr1 O13 110.41(10) . . ? O15 Sr1 O17 103.34(14) . . ? O9 Sr1 O17 81.81(13) . . ? O8 Sr1 O17 86.37(11) . . ? O13 Sr1 O17 144.62(12) . . ? O15 Sr1 O14 70.54(11) . . ? O9 Sr1 O14 73.66(10) . . ? O8 Sr1 O14 144.62(10) . . ? O13 Sr1 O14 75.44(10) . . ? O17 Sr1 O14 73.52(12) . . ? O15 Sr1 O12 75.84(10) . 4_676 ? O9 Sr1 O12 140.71(9) . 4_676 ? O8 Sr1 O12 74.06(9) . 4_676 ? O13 Sr1 O12 140.76(9) . 4_676 ? O17 Sr1 O12 72.78(12) . 4_676 ? O14 Sr1 O12 124.33(9) . 4_676 ? O15 Sr1 O16 81.26(12) . . ? O9 Sr1 O16 115.03(10) . . ? O8 Sr1 O16 73.30(10) . . ? O13 Sr1 O16 67.18(10) . . ? O17 Sr1 O16 147.95(12) . . ? O14 Sr1 O16 135.83(11) . . ? O12 Sr1 O16 77.86(9) 4_676 . ? O15 Sr1 C14 160.56(10) . . ? O9 Sr1 C14 59.02(9) . . ? O8 Sr1 C14 18.01(9) . . ? O13 Sr1 C14 110.04(10) . . ? O17 Sr1 C14 76.50(12) . . ? O14 Sr1 C14 126.61(10) . . ? O12 Sr1 C14 85.75(9) 4_676 . ? O16 Sr1 C14 88.92(10) . . ? O15 Sr1 H13B 92.4 . . ? O9 Sr1 H13B 57.5 . . ? O8 Sr1 H13B 108.7 . . ? O13 Sr1 H13B 17.2 . . ? O17 Sr1 H13B 128.7 . . ? O14 Sr1 H13B 66.4 . . ? O12 Sr1 H13B 158.0 4_676 . ? O16 Sr1 H13B 82.0 . . ? C14 Sr1 H13B 102.9 . . ? O15 Sr1 H15B 16.4 . . ? O9 Sr1 H15B 156.4 . . ? O8 Sr1 H15B 127.5 . . ? O13 Sr1 H15B 89.6 . . ? O17 Sr1 H15B 104.8 . . ? O14 Sr1 H15B 86.3 . . ? O12 Sr1 H15B 61.7 4_676 . ? O16 Sr1 H15B 71.1 . . ? C14 Sr1 H15B 144.3 . . ? H13B Sr1 H15B 103.2 . . ? C6 O1 Tb1 123.6(2) . . ? N1 C1 C2 122.9(4) . . ? N1 C1 C6 114.0(3) . . ? C2 C1 C6 123.1(4) . . ? C1 N1 C5 119.1(3) . . ? C1 N1 Tb1 120.3(2) . . ? C5 N1 Tb1 119.8(2) . . ? C12 N2 C8 118.8(3) . . ? C12 N2 Tb1 121.1(2) . . ? C8 N2 Tb1 120.1(2) . . ? C3 C2 C1 117.6(4) . . ? C3 C2 H2 121.2 . . ? C1 C2 H2 121.2 . . ? C7 O3 Tb1 125.8(2) . . ? C19 N3 C15 119.7(3) . . ? C19 N3 Tb1 120.3(2) . 3_565 ? C15 N3 Tb1 119.9(2) . 3_565 ? C2 C3 C4 119.7(4) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C22 N4 C24 109.8(4) . . ? C22 N4 H4A 125.1 . . ? C24 N4 H4A 125.1 . . ? C5 C4 C3 119.0(4) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? C13 O5 Tb1 124.8(2) . . ? C22 N5 C23 109.8(4) . . ? C22 N5 H5 125.1 . . ? C23 N5 H5 125.1 . . ? N1 C5 C4 121.6(4) . . ? N1 C5 C7 114.6(3) . . ? C4 C5 C7 123.8(4) . . ? O2 C6 O1 125.5(4) . . ? O2 C6 C1 118.9(4) . . ? O1 C6 C1 115.6(3) . . ? C14 O7 Tb1 124.7(2) . . ? O4 C7 O3 127.3(4) . . ? O4 C7 C5 117.6(4) . . ? O3 C7 C5 115.1(3) . . ? N2 C8 C9 122.4(3) . . ? N2 C8 C13 113.9(3) . . ? C9 C8 C13 123.7(3) . . ? C14 O8 Sr1 121.5(2) . . ? C20 O9 Sr1 128.0(2) . . ? C8 C9 C10 119.0(4) . . ? C8 C9 H9 120.5 . . ? C10 C9 H9 120.5 . . ? C11 C10 C9 118.3(4) . . ? C11 C10 H10 120.8 . . ? C9 C10 H10 120.8 . . ? C20 O10 Tb1 124.4(2) . 3_565 ? C12 C11 C10 119.2(4) . . ? C12 C11 H11 120.4 . . ? C10 C11 H11 120.4 . . ? C21 O11 Tb1 125.0(2) . 3_565 ? N2 C12 C11 122.2(4) . . ? N2 C12 C14 114.3(3) . . ? C11 C12 C14 123.4(3) . . ? C21 O12 Sr1 126.0(2) . 4_575 ? O6 C13 O5 125.7(4) . . ? O6 C13 C8 118.3(3) . . ? O5 C13 C8 116.0(3) . . ? Sr1 O13 H13A 150.1 . . ? Sr1 O13 H13B 97.0 . . ? H13A O13 H13B 106.4 . . ? O8 C14 O7 125.6(4) . . ? O8 C14 C12 118.8(3) . . ? O7 C14 C12 115.6(3) . . ? O8 C14 Sr1 40.47(19) . . ? O7 C14 Sr1 100.4(2) . . ? C12 C14 Sr1 130.3(2) . . ? Sr1 O14 H14A 121.0 . . ? Sr1 O14 H14B 134.6 . . ? H14A O14 H14B 89.4 . . ? N3 C15 C16 121.5(4) . . ? N3 C15 C20 114.6(3) . . ? C16 C15 C20 123.9(4) . . ? Sr1 O15 H15A 128.0 . . ? Sr1 O15 H15B 106.5 . . ? H15A O15 H15B 121.7 . . ? Sr1 O16 H16A 135.3 . . ? Sr1 O16 H16B 123.9 . . ? H16A O16 H16B 99.8 . . ? C17 C16 C15 119.3(4) . . ? C17 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? Sr1 O17 H17A 130.3 . . ? Sr1 O17 H17B 108.2 . . ? H17A O17 H17B 103.8 . . ? C16 C17 C18 118.8(4) . . ? C16 C17 H17 120.6 . . ? C18 C17 H17 120.6 . . ? H18A O18 H18B 105.9 . . ? C19 C18 C17 118.8(4) . . ? C19 C18 H18 120.6 . . ? C17 C18 H18 120.6 . . ? N3 C19 C18 122.0(4) . . ? N3 C19 C21 114.4(3) . . ? C18 C19 C21 123.7(4) . . ? O9 C20 O10 126.0(4) . . ? O9 C20 C15 118.1(4) . . ? O10 C20 C15 115.9(3) . . ? O12 C21 O11 125.9(4) . . ? O12 C21 C19 119.5(4) . . ? O11 C21 C19 114.6(3) . . ? N5 C22 N4 107.5(4) . . ? N5 C22 H22 126.2 . . ? N4 C22 H22 126.2 . . ? C24 C23 N5 105.9(5) . . ? C24 C23 H23 127.1 . . ? N5 C23 H23 127.1 . . ? N4 C24 C23 107.0(5) . . ? N4 C24 H24 126.5 . . ? C23 C24 H24 126.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O5 Tb1 O1 C6 60.2(3) . . . . ? O3 Tb1 O1 C6 -20.3(3) . . . . ? O11 Tb1 O1 C6 -93.1(3) 3_565 . . . ? O10 Tb1 O1 C6 137.6(3) 3_565 . . . ? O7 Tb1 O1 C6 -152.7(3) . . . . ? N2 Tb1 O1 C6 90.6(3) . . . . ? N1 Tb1 O1 C6 -14.7(3) . . . . ? N3 Tb1 O1 C6 -155.4(3) 3_565 . . . ? C2 C1 N1 C5 2.7(6) . . . . ? C6 C1 N1 C5 -175.4(3) . . . . ? C2 C1 N1 Tb1 172.7(3) . . . . ? C6 C1 N1 Tb1 -5.4(4) . . . . ? O5 Tb1 N1 C1 -75.1(3) . . . . ? O3 Tb1 N1 C1 -175.2(3) . . . . ? O11 Tb1 N1 C1 105.0(3) 3_565 . . . ? O1 Tb1 N1 C1 9.6(2) . . . . ? O10 Tb1 N1 C1 -26.9(3) 3_565 . . . ? O7 Tb1 N1 C1 158.0(2) . . . . ? N2 Tb1 N1 C1 -120.4(3) . . . . ? N3 Tb1 N1 C1 55.3(3) 3_565 . . . ? O5 Tb1 N1 C5 94.9(3) . . . . ? O3 Tb1 N1 C5 -5.3(3) . . . . ? O11 Tb1 N1 C5 -85.1(3) 3_565 . . . ? O1 Tb1 N1 C5 179.5(3) . . . . ? O10 Tb1 N1 C5 143.0(3) 3_565 . . . ? O7 Tb1 N1 C5 -32.0(3) . . . . ? N2 Tb1 N1 C5 49.5(3) . . . . ? N3 Tb1 N1 C5 -134.8(3) 3_565 . . . ? O5 Tb1 N2 C12 -177.7(3) . . . . ? O3 Tb1 N2 C12 -80.1(3) . . . . ? O11 Tb1 N2 C12 -25.6(3) 3_565 . . . ? O1 Tb1 N2 C12 149.2(2) . . . . ? O10 Tb1 N2 C12 102.0(3) 3_565 . . . ? O7 Tb1 N2 C12 1.4(2) . . . . ? N1 Tb1 N2 C12 -129.6(3) . . . . ? N3 Tb1 N2 C12 54.5(3) 3_565 . . . ? O5 Tb1 N2 C8 3.6(2) . . . . ? O3 Tb1 N2 C8 101.1(3) . . . . ? O11 Tb1 N2 C8 155.6(2) 3_565 . . . ? O1 Tb1 N2 C8 -29.6(3) . . . . ? O10 Tb1 N2 C8 -76.8(3) 3_565 . . . ? O7 Tb1 N2 C8 -177.4(3) . . . . ? N1 Tb1 N2 C8 51.6(3) . . . . ? N3 Tb1 N2 C8 -124.2(3) 3_565 . . . ? N1 C1 C2 C3 -1.1(7) . . . . ? C6 C1 C2 C3 176.8(4) . . . . ? O5 Tb1 O3 C7 -65.8(3) . . . . ? O11 Tb1 O3 C7 87.7(3) 3_565 . . . ? O1 Tb1 O3 C7 8.3(4) . . . . ? O10 Tb1 O3 C7 -125.6(3) 3_565 . . . ? O7 Tb1 O3 C7 164.2(3) . . . . ? N2 Tb1 O3 C7 -129.5(3) . . . . ? N1 Tb1 O3 C7 2.8(3) . . . . ? N3 Tb1 O3 C7 113.6(3) 3_565 . . . ? C1 C2 C3 C4 -0.4(8) . . . . ? C2 C3 C4 C5 0.2(8) . . . . ? O3 Tb1 O5 C13 -80.4(3) . . . . ? O11 Tb1 O5 C13 -142.9(3) 3_565 . . . ? O1 Tb1 O5 C13 150.4(3) . . . . ? O10 Tb1 O5 C13 72.7(3) 3_565 . . . ? O7 Tb1 O5 C13 -7.6(3) . . . . ? N2 Tb1 O5 C13 -6.6(3) . . . . ? N1 Tb1 O5 C13 -142.9(3) . . . . ? N3 Tb1 O5 C13 100.2(3) 3_565 . . . ? C1 N1 C5 C4 -2.8(6) . . . . ? Tb1 N1 C5 C4 -172.9(4) . . . . ? C1 N1 C5 C7 177.2(3) . . . . ? Tb1 N1 C5 C7 7.2(4) . . . . ? C3 C4 C5 N1 1.4(8) . . . . ? C3 C4 C5 C7 -178.7(5) . . . . ? Tb1 O1 C6 O2 -161.7(3) . . . . ? Tb1 O1 C6 C1 17.6(4) . . . . ? N1 C1 C6 O2 172.1(4) . . . . ? C2 C1 C6 O2 -6.0(6) . . . . ? N1 C1 C6 O1 -7.3(5) . . . . ? C2 C1 C6 O1 174.7(4) . . . . ? O5 Tb1 O7 C14 2.9(3) . . . . ? O3 Tb1 O7 C14 82.4(3) . . . . ? O11 Tb1 O7 C14 161.9(3) 3_565 . . . ? O1 Tb1 O7 C14 -134.3(3) . . . . ? O10 Tb1 O7 C14 -69.2(3) 3_565 . . . ? N2 Tb1 O7 C14 1.9(3) . . . . ? N1 Tb1 O7 C14 107.0(3) . . . . ? N3 Tb1 O7 C14 -131.6(3) 3_565 . . . ? Tb1 O3 C7 O4 179.6(4) . . . . ? Tb1 O3 C7 C5 -0.3(5) . . . . ? N1 C5 C7 O4 175.5(4) . . . . ? C4 C5 C7 O4 -4.4(7) . . . . ? N1 C5 C7 O3 -4.6(5) . . . . ? C4 C5 C7 O3 175.4(4) . . . . ? C12 N2 C8 C9 0.7(5) . . . . ? Tb1 N2 C8 C9 179.5(3) . . . . ? C12 N2 C8 C13 180.0(3) . . . . ? Tb1 N2 C8 C13 -1.2(4) . . . . ? O15 Sr1 O8 C14 163.6(3) . . . . ? O9 Sr1 O8 C14 -26.7(3) . . . . ? O13 Sr1 O8 C14 -92.2(3) . . . . ? O17 Sr1 O8 C14 55.8(3) . . . . ? O14 Sr1 O8 C14 1.3(4) . . . . ? O12 Sr1 O8 C14 129.0(3) 4_676 . . . ? O16 Sr1 O8 C14 -149.2(3) . . . . ? O15 Sr1 O9 C20 18.3(4) . . . . ? O8 Sr1 O9 C20 -152.2(4) . . . . ? O13 Sr1 O9 C20 -35.0(3) . . . . ? O17 Sr1 O9 C20 119.4(4) . . . . ? O14 Sr1 O9 C20 44.2(3) . . . . ? O12 Sr1 O9 C20 169.0(3) 4_676 . . . ? O16 Sr1 O9 C20 -89.2(3) . . . . ? C14 Sr1 O9 C20 -161.5(4) . . . . ? N2 C8 C9 C10 0.9(6) . . . . ? C13 C8 C9 C10 -178.3(4) . . . . ? C8 C9 C10 C11 -0.9(6) . . . . ? C9 C10 C11 C12 -0.5(6) . . . . ? C8 N2 C12 C11 -2.2(5) . . . . ? Tb1 N2 C12 C11 179.0(3) . . . . ? C8 N2 C12 C14 174.9(3) . . . . ? Tb1 N2 C12 C14 -3.9(4) . . . . ? C10 C11 C12 N2 2.2(6) . . . . ? C10 C11 C12 C14 -174.7(4) . . . . ? Tb1 O5 C13 O6 -171.3(3) . . . . ? Tb1 O5 C13 C8 8.4(5) . . . . ? N2 C8 C13 O6 175.4(3) . . . . ? C9 C8 C13 O6 -5.4(6) . . . . ? N2 C8 C13 O5 -4.3(5) . . . . ? C9 C8 C13 O5 175.0(4) . . . . ? Sr1 O8 C14 O7 -60.2(5) . . . . ? Sr1 O8 C14 C12 119.6(3) . . . . ? Tb1 O7 C14 O8 175.4(3) . . . . ? Tb1 O7 C14 C12 -4.5(4) . . . . ? Tb1 O7 C14 Sr1 140.43(16) . . . . ? N2 C12 C14 O8 -174.6(3) . . . . ? C11 C12 C14 O8 2.5(6) . . . . ? N2 C12 C14 O7 5.3(5) . . . . ? C11 C12 C14 O7 -177.6(4) . . . . ? N2 C12 C14 Sr1 -126.8(3) . . . . ? C11 C12 C14 Sr1 50.3(5) . . . . ? O15 Sr1 C14 O8 -30.0(5) . . . . ? O9 Sr1 C14 O8 149.7(3) . . . . ? O13 Sr1 C14 O8 94.5(3) . . . . ? O17 Sr1 C14 O8 -121.9(3) . . . . ? O14 Sr1 C14 O8 -179.1(3) . . . . ? O12 Sr1 C14 O8 -48.6(3) 4_676 . . . ? O16 Sr1 C14 O8 29.3(3) . . . . ? O15 Sr1 C14 O7 104.2(4) . . . . ? O9 Sr1 C14 O7 -76.2(2) . . . . ? O8 Sr1 C14 O7 134.2(4) . . . . ? O13 Sr1 C14 O7 -131.3(2) . . . . ? O17 Sr1 C14 O7 12.3(2) . . . . ? O14 Sr1 C14 O7 -44.9(3) . . . . ? O12 Sr1 C14 O7 85.6(2) 4_676 . . . ? O16 Sr1 C14 O7 163.5(2) . . . . ? O15 Sr1 C14 C12 -118.7(4) . . . . ? O9 Sr1 C14 C12 60.9(3) . . . . ? O8 Sr1 C14 C12 -88.7(4) . . . . ? O13 Sr1 C14 C12 5.8(3) . . . . ? O17 Sr1 C14 C12 149.4(3) . . . . ? O14 Sr1 C14 C12 92.2(3) . . . . ? O12 Sr1 C14 C12 -137.3(3) 4_676 . . . ? O16 Sr1 C14 C12 -59.4(3) . . . . ? C19 N3 C15 C16 0.4(6) . . . . ? Tb1 N3 C15 C16 -176.3(3) 3_565 . . . ? C19 N3 C15 C20 179.1(3) . . . . ? Tb1 N3 C15 C20 2.4(4) 3_565 . . . ? N3 C15 C16 C17 0.5(7) . . . . ? C20 C15 C16 C17 -178.1(5) . . . . ? C15 C16 C17 C18 -0.8(9) . . . . ? C16 C17 C18 C19 0.3(9) . . . . ? C15 N3 C19 C18 -1.0(6) . . . . ? Tb1 N3 C19 C18 175.7(3) 3_565 . . . ? C15 N3 C19 C21 178.5(3) . . . . ? Tb1 N3 C19 C21 -4.8(4) 3_565 . . . ? C17 C18 C19 N3 0.7(7) . . . . ? C17 C18 C19 C21 -178.8(5) . . . . ? Sr1 O9 C20 O10 -60.9(5) . . . . ? Sr1 O9 C20 C15 116.1(3) . . . . ? Tb1 O10 C20 O9 164.1(3) 3_565 . . . ? Tb1 O10 C20 C15 -12.9(4) 3_565 . . . ? N3 C15 C20 O9 -171.0(3) . . . . ? C16 C15 C20 O9 7.7(6) . . . . ? N3 C15 C20 O10 6.3(5) . . . . ? C16 C15 C20 O10 -175.0(4) . . . . ? Sr1 O12 C21 O11 -38.1(5) 4_575 . . . ? Sr1 O12 C21 C19 141.0(3) 4_575 . . . ? Tb1 O11 C21 O12 162.0(3) 3_565 . . . ? Tb1 O11 C21 C19 -17.2(4) 3_565 . . . ? N3 C19 C21 O12 -165.7(3) . . . . ? C18 C19 C21 O12 13.8(6) . . . . ? N3 C19 C21 O11 13.5(5) . . . . ? C18 C19 C21 O11 -167.0(4) . . . . ? C23 N5 C22 N4 0.6(6) . . . . ? C24 N4 C22 N5 -0.4(6) . . . . ? C22 N5 C23 C24 -0.5(6) . . . . ? C22 N4 C24 C23 0.0(7) . . . . ? N5 C23 C24 N4 0.3(7) . . . . ? 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 N4 H4A O6 0.86 1.90 2.755(5) 172.7 1_556 N5 H5 O4 0.86 1.82 2.678(5) 174.4 4_576 O13 H13A O2 0.85 2.33 3.052(4) 142.4 3_565 O13 H13B O1 0.85 2.25 2.803(4) 122.9 3_565 O14 H14A O10 0.85 2.08 2.803(4) 142.4 . O14 H14B O18 0.85 2.59 3.201(5) 129.6 3_566 O15 H15A O18 0.85 2.00 2.791(5) 154.4 3_566 O15 H15A O18 0.85 2.00 2.791(5) 154.4 3_566 O15 H15A O18 0.85 2.00 2.791(5) 154.4 3_566 O15 H15B O11 0.85 1.94 2.742(4) 156.6 4_676 O16 H16A O12 0.85 2.31 3.146(4) 167.3 3_575 O16 H16B O7 0.85 1.99 2.823(4) 165.2 2 O17 H17B O16 0.85 2.23 3.014(5) 152.3 2_545 O18 H18A O6 0.85 2.04 2.808(4) 150.6 2_545 O18 H18B O2 0.85 2.08 2.898(5) 161.5 1_556 C10 H10 O11 0.93 2.60 3.370(5) 141.0 3_575 C11 H11 O12 0.93 2.52 3.380(5) 153.6 3_575 C22 H22 O5 0.93 2.55 3.232(5) 130.3 2 C24 H24 O17 0.93 2.55 3.408(7) 153.9 3_566 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.082 _refine_diff_density_min -0.534 _refine_diff_density_rms 0.138 _database_code_depnum_ccdc_archive 'CCDC 899495' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_ccdc899492 #TrackingRef '17738_web_deposit_cif_file_0_YanmeiChen_1360833442.4 (ccdc899492).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H28 Eu2 N6 O29 Sr, 4(C3 H5 N2), C2 H6 O, 5(H2 O)' _chemical_formula_sum 'C56 H64 Eu2 N14 O35 Sr' _chemical_formula_weight 1884.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4001(12) _cell_length_b 11.0984(14) _cell_length_c 30.433(4) _cell_angle_alpha 88.442(2) _cell_angle_beta 87.604(2) _cell_angle_gamma 79.857(2) _cell_volume 3454.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 299(2) _cell_measurement_reflns_used 6465 _cell_measurement_theta_min 2.284 _cell_measurement_theta_max 28.197 _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.812 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1884 _exptl_absorpt_coefficient_mu 2.669 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5220 _exptl_absorpt_correction_T_max 0.6173 _exptl_absorpt_process_details 'SADABS (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 299(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21799 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0618 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 27.00 _reflns_number_total 14993 _reflns_number_gt 11486 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX-II (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. During the refinement, the command 'omit' was used to omit the weak reflections. DFIX restraints were used for reasonable bond distances between H27A, H35B. Thermal motion of C38, C39 are restrained by commond 'SIMU'. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+3.8438P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14993 _refine_ls_number_parameters 975 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0638 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.0884 _refine_ls_wR_factor_gt 0.0815 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.043 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu -0.05595(2) 0.34522(2) 0.873128(7) 0.01879(6) Uani 1 1 d . . . O1 O 0.0353(3) 0.4915(3) 0.82496(10) 0.0265(7) Uani 1 1 d . . . N1 N 0.1803(3) 0.3626(3) 0.88390(11) 0.0200(8) Uani 1 1 d . . . Sr1 Sr 0.22977(4) 0.57090(4) 0.714931(13) 0.02412(10) Uani 1 1 d . . . C1 C 0.2366(4) 0.4429(4) 0.85984(14) 0.0217(10) Uani 1 1 d . . . Eu2 Eu 0.37490(2) 1.04530(2) 0.649199(7) 0.02061(6) Uani 1 1 d . . . O2 O 0.2004(3) 0.5832(3) 0.79992(10) 0.0312(8) Uani 1 1 d . . . N2 N -0.2030(4) 0.3407(3) 0.94144(11) 0.0222(8) Uani 1 1 d . . . C2 C 0.3633(5) 0.4568(5) 0.86530(15) 0.0291(11) Uani 1 1 d . . . H2 H 0.3995 0.5151 0.8488 0.035 Uiso 1 1 calc R . . O3 O 0.0625(3) 0.2023(3) 0.92692(10) 0.0282(7) Uani 1 1 d . . . C3 C 0.4360(5) 0.3831(5) 0.89558(17) 0.0350(12) Uani 1 1 d . . . H3 H 0.5221 0.3911 0.8998 0.042 Uiso 1 1 calc R . . N3 N -0.1333(3) 0.3293(3) 0.79600(12) 0.0222(8) Uani 1 1 d . . . C4 C 0.3802(5) 0.2977(5) 0.91949(15) 0.0323(12) Uani 1 1 d . . . H4 H 0.4284 0.2458 0.9397 0.039 Uiso 1 1 calc R . . O4 O 0.2411(4) 0.1230(3) 0.96202(11) 0.0407(9) Uani 1 1 d . . . N4 N 0.1370(4) 1.0278(3) 0.64727(11) 0.0217(8) Uani 1 1 d . . . N5 N 0.5295(4) 1.0179(4) 0.58208(12) 0.0241(8) Uani 1 1 d . . . O5 O -0.0638(3) 0.5131(3) 0.92326(10) 0.0314(8) Uani 1 1 d . . . C5 C 0.2512(4) 0.2901(4) 0.91296(14) 0.0227(10) Uani 1 1 d . . . C6 C 0.1511(5) 0.5130(4) 0.82540(14) 0.0235(10) Uani 1 1 d . . . N6 N 0.4670(4) 1.0885(4) 0.72052(12) 0.0272(9) Uani 1 1 d . . . O6 O -0.1360(4) 0.6116(4) 0.98461(12) 0.0524(12) Uani 1 1 d . . . C7 C 0.1806(5) 0.1977(4) 0.93673(14) 0.0258(10) Uani 1 1 d . . . O7 O -0.1826(3) 0.1770(3) 0.87986(10) 0.0281(7) Uani 1 1 d . . . N7 N 0.3379(5) 0.5514(4) 0.54253(16) 0.0507(13) Uani 1 1 d . . . H7 H 0.3844 0.5997 0.5532 0.061 Uiso 1 1 calc R . . O8 O -0.3194(4) 0.0733(3) 0.91623(12) 0.0432(10) Uani 1 1 d . . . C8 C -0.2080(5) 0.4272(4) 0.97120(15) 0.0275(11) Uani 1 1 d . . . N8 N 0.2199(6) 0.4144(5) 0.53725(16) 0.0582(15) Uani 1 1 d . . . H8 H 0.1745 0.3585 0.5441 0.070 Uiso 1 1 calc R . . C9 C -0.2804(6) 0.4244(5) 1.01031(16) 0.0424(14) Uani 1 1 d . . . H9 H -0.2834 0.4857 1.0308 0.051 Uiso 1 1 calc R . . O9 O -0.2599(3) 0.4802(3) 0.85326(10) 0.0312(8) Uani 1 1 d . . . N9 N 0.8745(4) 0.9457(4) 0.84128(13) 0.0343(10) Uani 1 1 d . . . H9A H 0.8667 1.0185 0.8512 0.041 Uiso 1 1 calc R . . C10 C -0.3478(6) 0.3294(6) 1.01845(17) 0.0482(16) Uani 1 1 d . . . H10 H -0.3979 0.3263 1.0444 0.058 Uiso 1 1 calc R . . O10 O -0.4051(3) 0.5669(3) 0.80507(11) 0.0374(9) Uani 1 1 d . . . N10 N 0.9390(5) 0.7895(5) 0.80274(15) 0.0485(13) Uani 1 1 d . . . H10A H 0.9803 0.7417 0.7830 0.058 Uiso 1 1 calc R . . O11 O 0.0737(3) 0.1891(3) 0.82795(10) 0.0311(8) Uani 1 1 d . . . C11 C -0.3406(5) 0.2395(5) 0.98811(15) 0.0336(12) Uani 1 1 d . . . H11 H -0.3831 0.1732 0.9935 0.040 Uiso 1 1 calc R . . N11 N 0.4433(5) 0.8176(6) 0.8442(2) 0.0698(18) Uani 1 1 d . . . H11A H 0.4915 0.7485 0.8503 0.084 Uiso 1 1 calc R . . O12 O 0.1204(3) 0.0903(3) 0.76525(10) 0.0318(8) Uani 1 1 d . . . C12 C -0.2684(4) 0.2492(4) 0.94910(14) 0.0229(10) Uani 1 1 d . . . N12 N 0.3100(4) 0.9539(4) 0.81234(14) 0.0398(11) Uani 1 1 d . . . H12 H 0.2545 0.9901 0.7940 0.048 Uiso 1 1 calc R . . C13 C -0.1295(5) 0.5258(4) 0.95903(15) 0.0279(11) Uani 1 1 d . . . O13 O 0.2989(3) 0.9030(3) 0.70220(10) 0.0270(7) Uani 1 1 d . . . N13 N 0.0395(5) 0.9554(5) 0.93416(18) 0.0615(16) Uani 1 1 d . . . H13 H 0.0424 1.0324 0.9337 0.074 Uiso 1 1 calc R . . N14 N -0.0140(5) 0.7811(5) 0.95075(15) 0.0504(13) Uani 1 1 d . . . H14 H -0.0493 0.7253 0.9642 0.061 Uiso 1 1 calc R . . C14 C -0.2573(4) 0.1578(4) 0.91267(15) 0.0255(10) Uani 1 1 d . . . O14 O 0.1470(3) 0.8027(3) 0.73111(10) 0.0312(8) Uani 1 1 d . . . C15 C -0.0608(4) 0.2520(4) 0.76806(14) 0.0248(10) Uani 1 1 d . . . O15 O 0.2510(3) 1.1619(3) 0.59141(10) 0.0307(8) Uani 1 1 d . . . C16 C -0.0930(6) 0.2457(5) 0.72492(16) 0.0418(14) Uani 1 1 d . . . H16 H -0.0405 0.1921 0.7059 0.050 Uiso 1 1 calc R . . O16 O 0.0642(4) 1.2457(4) 0.56187(12) 0.0477(10) Uani 1 1 d . . . C17 C -0.2029(6) 0.3192(6) 0.71028(19) 0.0546(17) Uani 1 1 d . . . H17 H -0.2267 0.3158 0.6813 0.066 Uiso 1 1 calc R . . O17 O 0.3748(3) 0.8612(3) 0.60488(11) 0.0333(8) Uani 1 1 d . . . C18 C -0.2783(5) 0.3986(5) 0.73913(17) 0.0427(14) Uani 1 1 d . . . H18 H -0.3542 0.4485 0.7299 0.051 Uiso 1 1 calc R . . O18 O 0.4892(4) 0.7181(4) 0.56180(13) 0.0516(11) Uani 1 1 d . . . C19 C -0.2398(4) 0.4032(4) 0.78190(15) 0.0242(10) Uani 1 1 d . . . O19 O 0.5012(3) 1.2105(3) 0.63204(10) 0.0323(8) Uani 1 1 d . . . C20 C 0.0551(4) 0.1711(4) 0.78848(14) 0.0231(10) Uani 1 1 d . . . O20 O 0.6329(4) 1.3011(4) 0.58810(12) 0.0470(10) Uani 1 1 d . . . C21 C -0.3090(4) 0.4913(4) 0.81545(15) 0.0252(10) Uani 1 1 d . . . O21 O 0.5693(3) 0.9059(3) 0.67022(12) 0.0395(9) Uani 1 1 d . . . C22 C 0.0859(4) 0.9536(4) 0.67549(14) 0.0248(10) Uani 1 1 d . . . O22 O 0.7083(4) 0.8257(4) 0.72086(14) 0.0618(13) Uani 1 1 d . . . C23 C -0.0441(5) 0.9434(5) 0.67601(16) 0.0347(12) Uani 1 1 d . . . H23 H -0.0771 0.8893 0.6955 0.042 Uiso 1 1 calc R . . O23 O 0.2589(3) 1.2231(3) 0.68873(10) 0.0292(8) Uani 1 1 d . . . C24 C -0.1243(5) 1.0153(6) 0.64698(17) 0.0420(14) Uani 1 1 d . . . H24 H -0.2127 1.0107 0.6468 0.050 Uiso 1 1 calc R . . O24 O 0.2396(4) 1.3546(3) 0.74405(11) 0.0403(9) Uani 1 1 d . . . O25 O 0.4452(4) 0.6568(4) 0.72658(14) 0.0539(11) Uani 1 1 d . . . H25A H 0.4204 0.7278 0.7155 0.065 Uiso 1 1 d R . . H25B H 0.4815 0.6310 0.7504 0.065 Uiso 1 1 d R . . C25 C -0.0730(5) 1.0937(5) 0.61836(16) 0.0342(12) Uani 1 1 d . . . H25 H -0.1261 1.1441 0.5990 0.041 Uiso 1 1 calc R . . O26 O 0.2394(4) 0.6813(3) 0.64013(10) 0.0409(9) Uani 1 1 d . . . H26A H 0.2745 0.7441 0.6350 0.049 Uiso 1 1 d R . . H26B H 0.1717 0.6939 0.6248 0.049 Uiso 1 1 d R . . C26 C 0.0605(4) 1.0961(4) 0.61888(14) 0.0252(10) Uani 1 1 d . . . O27 O 0.4293(4) 0.4371(3) 0.67502(12) 0.0472(10) Uani 1 1 d . . . H27A H 0.4793 0.4813 0.6623 0.057 Uiso 1 1 d RD . . H27B H 0.4370 0.3650 0.6654 0.057 Uiso 1 1 d R . . C27 C 0.1840(5) 0.8802(4) 0.70554(14) 0.0230(10) Uani 1 1 d . . . O28 O 0.1212(4) 0.4464(4) 0.65761(12) 0.0466(10) Uani 1 1 d . . . H28A H 0.1740 0.3845 0.6481 0.056 Uiso 1 1 d R . . H28B H 0.1061 0.4975 0.6363 0.056 Uiso 1 1 d R . . C28 C 0.1299(5) 1.1744(5) 0.58826(15) 0.0294(11) Uani 1 1 d . . . O29 O -0.0167(3) 0.5898(3) 0.73892(12) 0.0417(9) Uani 1 1 d . . . H29A H -0.0162 0.5568 0.7645 0.050 Uiso 1 1 d R . . H29B H -0.0732 0.6128 0.7196 0.050 Uiso 1 1 d R . . C29 C 0.5453(5) 0.9146(4) 0.55955(15) 0.0272(10) Uani 1 1 d . . . C30 C 0.6306(5) 0.8956(5) 0.52310(16) 0.0353(12) Uani 1 1 d . . . H30 H 0.6418 0.8226 0.5080 0.042 Uiso 1 1 calc R . . O30 O 0.6174(5) 0.8606(5) 0.96161(14) 0.0741(15) Uani 1 1 d . . . H30A H 0.6250 0.9316 0.9519 0.089 Uiso 1 1 d R . . H30B H 0.6372 0.8547 0.9885 0.089 Uiso 1 1 d R . . C31 C 0.6983(5) 0.9868(5) 0.50983(17) 0.0386(13) Uani 1 1 d . . . H31 H 0.7540 0.9772 0.4850 0.046 Uiso 1 1 calc R . . O31 O 0.5919(4) 0.6613(4) 0.90466(13) 0.0584(12) Uani 1 1 d . . . H31A H 0.6179 0.7080 0.9227 0.070 Uiso 1 1 d R . . H31B H 0.6593 0.6069 0.9001 0.070 Uiso 1 1 d R . . C32 C 0.6833(5) 1.0914(5) 0.53332(15) 0.0329(12) Uani 1 1 d . . . H32 H 0.7297 1.1533 0.5250 0.039 Uiso 1 1 calc R . . O32 O 0.8165(5) 0.6396(5) 0.66786(17) 0.0817(16) Uani 1 1 d . . . H32A H 0.7575 0.6910 0.6807 0.098 Uiso 1 1 d R . . H32B H 0.7890 0.5718 0.6692 0.098 Uiso 1 1 d R . . C33 C 0.5980(4) 1.1044(4) 0.56968(14) 0.0248(10) Uani 1 1 d . . . O33 O 0.9071(9) 0.4435(8) 0.6014(2) 0.171(4) Uani 1 1 d . . . H33A H 0.8362 0.4520 0.5878 0.206 Uiso 1 1 d R . . H33B H 0.9482 0.3704 0.5997 0.206 Uiso 1 1 d R . . C34 C 0.4631(5) 0.8228(5) 0.57673(16) 0.0326(12) Uani 1 1 d . . . O34 O 1.0039(6) 0.6942(8) 0.6013(3) 0.130(3) Uani 1 1 d . . . H34 H 0.9424 0.6906 0.6187 0.195 Uiso 1 1 calc R . . O35 O 0.6324(5) 0.5291(5) 0.61993(15) 0.0772(15) Uani 1 1 d . . . H35A H 0.6064 0.6020 0.6108 0.093 Uiso 1 1 d R . . H35B H 0.6093 0.4712 0.6062 0.093 Uiso 1 1 d RD . . C35 C 0.5752(5) 1.2154(5) 0.59863(15) 0.0280(11) Uani 1 1 d . . . C36 C 0.5722(5) 1.0152(5) 0.73515(16) 0.0341(12) Uani 1 1 d . . . C37 C 0.6319(6) 1.0405(7) 0.7725(2) 0.0556(18) Uani 1 1 d . . . H37 H 0.7058 0.9885 0.7822 0.067 Uiso 1 1 calc R . . C38 C 0.5797(7) 1.1446(8) 0.7951(2) 0.067(2) Uani 1 1 d U . . H38 H 0.6189 1.1639 0.8203 0.081 Uiso 1 1 calc R . . C39 C 0.4704(6) 1.2199(6) 0.78068(18) 0.0519(16) Uani 1 1 d U . . H39 H 0.4349 1.2909 0.7956 0.062 Uiso 1 1 calc R . . C40 C 0.4143(5) 1.1879(5) 0.74359(15) 0.0298(11) Uani 1 1 d . . . C41 C 0.6205(5) 0.9059(5) 0.70678(18) 0.0373(13) Uani 1 1 d . . . C42 C 0.2933(5) 1.2621(4) 0.72421(15) 0.0281(11) Uani 1 1 d . . . C43 C 0.9606(10) 0.7531(11) 0.5654(3) 0.121(4) Uani 1 1 d . . . H43A H 0.8788 0.8063 0.5730 0.145 Uiso 1 1 calc R . . H43B H 0.9413 0.6935 0.5451 0.145 Uiso 1 1 calc R . . C44 C 1.0472(9) 0.8279(8) 0.5420(3) 0.093(3) Uani 1 1 d . . . H44A H 1.0278 0.8344 0.5114 0.140 Uiso 1 1 calc R . . H44B H 1.1367 0.7898 0.5451 0.140 Uiso 1 1 calc R . . H44C H 1.0332 0.9082 0.5542 0.140 Uiso 1 1 calc R . . C45 C 0.2856(7) 0.4681(6) 0.5650(2) 0.0584(18) Uani 1 1 d . . . H45 H 0.2934 0.4501 0.5949 0.070 Uiso 1 1 calc R . . C46 C 0.3064(8) 0.5483(6) 0.4999(2) 0.063(2) Uani 1 1 d . . . H46 H 0.3303 0.5982 0.4770 0.076 Uiso 1 1 calc R . . C47 C 0.2358(8) 0.4617(7) 0.4969(2) 0.074(2) Uani 1 1 d . . . H47 H 0.2028 0.4376 0.4712 0.089 Uiso 1 1 calc R . . C48 C 0.9520(5) 0.9017(5) 0.80845(18) 0.0416(13) Uani 1 1 d . . . H48 H 1.0074 0.9441 0.7919 0.050 Uiso 1 1 calc R . . C49 C 0.8087(5) 0.8585(6) 0.85708(17) 0.0412(14) Uani 1 1 d . . . H49 H 0.7469 0.8662 0.8803 0.049 Uiso 1 1 calc R . . C50 C 0.8490(6) 0.7592(6) 0.8331(2) 0.0511(16) Uani 1 1 d . . . H50 H 0.8213 0.6841 0.8365 0.061 Uiso 1 1 calc R . . C51 C 0.3683(6) 0.8403(6) 0.8105(2) 0.0533(16) Uani 1 1 d . . . H51 H 0.3582 0.7849 0.7891 0.064 Uiso 1 1 calc R . . C52 C 0.4330(7) 0.9198(9) 0.8677(2) 0.069(2) Uani 1 1 d . . . H52 H 0.4758 0.9285 0.8934 0.082 Uiso 1 1 calc R . . C53 C 0.3502(6) 1.0058(6) 0.8475(2) 0.0530(17) Uani 1 1 d . . . H53 H 0.3248 1.0867 0.8559 0.064 Uiso 1 1 calc R . . C54 C -0.0380(7) 0.8995(6) 0.95982(19) 0.0538(17) Uani 1 1 d . . . H54 H -0.0991 0.9366 0.9807 0.065 Uiso 1 1 calc R . . C55 C 0.1155(7) 0.8677(7) 0.9080(2) 0.0618(19) Uani 1 1 d . . . H55 H 0.1823 0.8800 0.8880 0.074 Uiso 1 1 calc R . . C56 C 0.0745(6) 0.7627(6) 0.9172(2) 0.0544(16) Uani 1 1 d . . . H56 H 0.1022 0.6893 0.9028 0.065 Uiso 1 1 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 Eu1 0.02085(12) 0.01926(13) 0.01656(11) 0.00308(8) 0.00179(9) -0.00543(9) O1 0.0284(17) 0.0271(19) 0.0255(17) 0.0120(13) -0.0019(14) -0.0109(15) N1 0.0213(19) 0.020(2) 0.0187(19) 0.0014(15) 0.0004(15) -0.0054(16) Sr1 0.0317(2) 0.0213(2) 0.0193(2) 0.00425(16) 0.00302(17) -0.00608(19) C1 0.027(2) 0.020(2) 0.018(2) 0.0029(17) 0.0049(18) -0.007(2) Eu2 0.02350(12) 0.01956(13) 0.01945(12) 0.00228(9) 0.00230(9) -0.00681(10) O2 0.047(2) 0.031(2) 0.0189(16) 0.0082(14) 0.0077(15) -0.0192(17) N2 0.027(2) 0.020(2) 0.0201(19) 0.0015(15) 0.0031(15) -0.0073(17) C2 0.032(3) 0.028(3) 0.028(3) 0.004(2) 0.007(2) -0.011(2) O3 0.0305(18) 0.030(2) 0.0272(18) 0.0081(14) -0.0034(14) -0.0136(15) C3 0.025(3) 0.039(3) 0.043(3) 0.006(2) -0.005(2) -0.012(2) N3 0.0198(19) 0.024(2) 0.0226(19) 0.0061(16) 0.0003(15) -0.0048(16) C4 0.033(3) 0.039(3) 0.025(3) 0.013(2) -0.006(2) -0.008(2) O4 0.047(2) 0.038(2) 0.038(2) 0.0231(17) -0.0121(17) -0.0113(18) N4 0.026(2) 0.020(2) 0.0194(19) 0.0018(15) 0.0003(16) -0.0069(17) N5 0.026(2) 0.025(2) 0.023(2) 0.0014(16) 0.0000(16) -0.0074(17) O5 0.046(2) 0.027(2) 0.0245(18) -0.0038(14) 0.0077(15) -0.0183(17) C5 0.028(2) 0.025(3) 0.016(2) 0.0036(18) -0.0020(18) -0.009(2) C6 0.032(3) 0.023(3) 0.017(2) 0.0013(18) 0.0040(19) -0.007(2) N6 0.028(2) 0.030(2) 0.027(2) 0.0092(17) -0.0029(17) -0.0120(18) O6 0.091(3) 0.036(2) 0.036(2) -0.0141(18) 0.025(2) -0.034(2) C7 0.033(3) 0.025(3) 0.018(2) 0.0028(19) -0.002(2) -0.004(2) O7 0.0335(18) 0.028(2) 0.0260(17) -0.0026(14) 0.0051(14) -0.0139(15) N7 0.069(4) 0.035(3) 0.053(3) -0.006(2) 0.009(3) -0.025(3) O8 0.056(2) 0.038(2) 0.043(2) -0.0061(17) 0.0138(18) -0.032(2) C8 0.037(3) 0.023(3) 0.023(2) -0.0018(19) 0.003(2) -0.008(2) N8 0.089(4) 0.047(3) 0.047(3) 0.003(2) 0.018(3) -0.039(3) C9 0.060(4) 0.043(4) 0.027(3) -0.009(2) 0.016(3) -0.017(3) O9 0.0268(18) 0.033(2) 0.0308(19) -0.0010(15) -0.0019(15) 0.0030(15) N9 0.045(3) 0.028(3) 0.030(2) -0.0020(18) -0.008(2) -0.005(2) C10 0.059(4) 0.059(4) 0.029(3) -0.004(3) 0.025(3) -0.025(3) O10 0.0250(18) 0.042(2) 0.040(2) 0.0049(17) -0.0031(15) 0.0085(17) N10 0.059(3) 0.039(3) 0.043(3) -0.008(2) 0.020(2) 0.000(3) O11 0.0328(19) 0.037(2) 0.0201(17) -0.0020(14) -0.0002(14) 0.0029(16) C11 0.037(3) 0.041(3) 0.027(3) 0.002(2) 0.005(2) -0.022(3) N11 0.040(3) 0.062(4) 0.102(5) 0.043(4) -0.013(3) 0.000(3) O12 0.039(2) 0.025(2) 0.0269(18) 0.0021(14) 0.0047(15) 0.0045(16) C12 0.022(2) 0.026(3) 0.020(2) 0.0038(18) 0.0041(18) -0.006(2) N12 0.038(3) 0.047(3) 0.032(2) 0.008(2) -0.003(2) -0.004(2) C13 0.042(3) 0.022(3) 0.022(2) -0.0025(19) 0.005(2) -0.010(2) O13 0.0273(17) 0.0275(19) 0.0263(17) 0.0094(14) 0.0027(14) -0.0073(15) N13 0.076(4) 0.056(4) 0.063(4) 0.013(3) 0.000(3) -0.043(3) N14 0.079(4) 0.039(3) 0.041(3) 0.000(2) 0.005(3) -0.034(3) C14 0.026(2) 0.027(3) 0.025(2) -0.0007(19) 0.000(2) -0.009(2) O14 0.040(2) 0.0232(19) 0.0296(18) 0.0090(14) 0.0092(15) -0.0075(16) C15 0.027(2) 0.027(3) 0.019(2) 0.0019(18) 0.0023(19) -0.001(2) O15 0.0332(19) 0.038(2) 0.0231(17) 0.0112(14) -0.0023(14) -0.0132(16) C16 0.052(3) 0.045(4) 0.024(3) -0.008(2) -0.004(2) 0.006(3) O16 0.047(2) 0.052(3) 0.046(2) 0.0298(19) -0.0143(19) -0.017(2) C17 0.073(4) 0.052(4) 0.032(3) -0.006(3) -0.019(3) 0.012(3) O17 0.039(2) 0.028(2) 0.036(2) -0.0046(15) 0.0132(16) -0.0149(16) C18 0.041(3) 0.047(4) 0.036(3) -0.001(3) -0.016(2) 0.007(3) O18 0.065(3) 0.030(2) 0.064(3) -0.0167(19) 0.017(2) -0.019(2) C19 0.025(2) 0.022(3) 0.027(2) 0.0032(19) -0.0040(19) -0.006(2) O19 0.042(2) 0.031(2) 0.0262(18) -0.0036(14) 0.0110(15) -0.0163(17) C20 0.025(2) 0.020(3) 0.023(2) 0.0025(18) 0.0065(19) -0.005(2) O20 0.068(3) 0.036(2) 0.043(2) -0.0040(17) 0.023(2) -0.031(2) C21 0.020(2) 0.026(3) 0.030(3) 0.006(2) -0.0010(19) -0.006(2) O21 0.035(2) 0.044(2) 0.036(2) 0.0031(17) -0.0014(16) 0.0032(18) C22 0.031(3) 0.022(3) 0.024(2) 0.0003(18) 0.0021(19) -0.010(2) O22 0.046(2) 0.063(3) 0.067(3) 0.020(2) -0.009(2) 0.015(2) C23 0.032(3) 0.039(3) 0.037(3) 0.007(2) 0.002(2) -0.017(2) O23 0.0349(19) 0.027(2) 0.0250(17) 0.0017(14) 0.0018(14) -0.0052(15) C24 0.025(3) 0.062(4) 0.042(3) 0.009(3) -0.001(2) -0.017(3) O24 0.068(3) 0.023(2) 0.0289(19) -0.0007(15) 0.0126(18) -0.0082(19) O25 0.046(2) 0.046(3) 0.072(3) -0.007(2) -0.007(2) -0.012(2) C25 0.031(3) 0.047(4) 0.026(3) 0.010(2) -0.008(2) -0.011(2) O26 0.063(3) 0.040(2) 0.0246(18) 0.0071(16) -0.0029(17) -0.023(2) C26 0.028(2) 0.027(3) 0.021(2) 0.0023(19) -0.0009(19) -0.006(2) O27 0.051(2) 0.030(2) 0.062(3) -0.0094(18) 0.022(2) -0.0137(19) C27 0.034(3) 0.016(2) 0.019(2) -0.0003(17) 0.0059(19) -0.007(2) O28 0.068(3) 0.037(2) 0.036(2) 0.0060(17) -0.0118(19) -0.010(2) C28 0.042(3) 0.027(3) 0.021(2) 0.000(2) -0.006(2) -0.010(2) O29 0.041(2) 0.046(3) 0.039(2) 0.0100(17) -0.0025(17) -0.0103(19) C29 0.029(3) 0.024(3) 0.028(3) -0.003(2) 0.002(2) -0.004(2) C30 0.038(3) 0.037(3) 0.031(3) -0.008(2) 0.005(2) -0.004(2) O30 0.095(4) 0.082(4) 0.058(3) 0.025(3) -0.033(3) -0.047(3) C31 0.034(3) 0.052(4) 0.031(3) -0.007(2) 0.013(2) -0.012(3) O31 0.048(2) 0.061(3) 0.059(3) -0.004(2) 0.004(2) 0.010(2) C32 0.037(3) 0.039(3) 0.024(3) 0.005(2) 0.005(2) -0.014(2) O32 0.071(3) 0.067(4) 0.109(4) -0.006(3) -0.019(3) -0.015(3) C33 0.024(2) 0.027(3) 0.024(2) -0.0012(19) 0.0007(19) -0.006(2) O33 0.192(8) 0.156(8) 0.149(7) -0.026(6) -0.046(6) 0.030(7) C34 0.039(3) 0.026(3) 0.034(3) -0.001(2) -0.001(2) -0.011(2) O34 0.077(4) 0.162(7) 0.157(7) 0.099(6) -0.042(4) -0.044(5) O35 0.083(4) 0.070(4) 0.086(4) 0.011(3) -0.017(3) -0.035(3) C35 0.030(3) 0.028(3) 0.027(3) 0.002(2) 0.000(2) -0.008(2) C36 0.030(3) 0.043(3) 0.032(3) 0.013(2) -0.007(2) -0.013(2) C37 0.040(3) 0.081(5) 0.046(4) 0.011(3) -0.021(3) -0.009(3) C38 0.081(5) 0.089(5) 0.038(3) -0.007(3) -0.025(3) -0.025(4) C39 0.070(4) 0.062(4) 0.031(3) -0.006(3) -0.012(3) -0.026(3) C40 0.044(3) 0.028(3) 0.021(2) 0.008(2) -0.002(2) -0.017(2) C41 0.023(3) 0.041(4) 0.046(3) 0.011(3) 0.004(2) -0.006(2) C42 0.044(3) 0.020(3) 0.022(2) 0.0071(19) 0.007(2) -0.012(2) C43 0.120(8) 0.135(10) 0.126(9) 0.036(7) -0.065(7) -0.064(8) C44 0.091(6) 0.087(7) 0.101(7) 0.005(5) -0.002(5) -0.018(6) C45 0.088(5) 0.056(4) 0.034(3) 0.010(3) 0.008(3) -0.026(4) C46 0.116(6) 0.043(4) 0.037(3) 0.004(3) 0.018(4) -0.037(4) C47 0.137(7) 0.066(5) 0.031(3) -0.003(3) 0.004(4) -0.051(5) C48 0.039(3) 0.041(4) 0.044(3) 0.008(3) 0.007(3) -0.011(3) C49 0.034(3) 0.051(4) 0.037(3) 0.008(3) 0.009(2) -0.005(3) C50 0.065(4) 0.032(4) 0.060(4) 0.004(3) 0.004(3) -0.019(3) C51 0.057(4) 0.044(4) 0.058(4) -0.010(3) -0.004(3) -0.005(3) C52 0.053(4) 0.110(7) 0.051(4) 0.020(4) -0.026(3) -0.035(5) C53 0.058(4) 0.054(4) 0.051(4) -0.012(3) 0.012(3) -0.024(4) C54 0.079(5) 0.046(4) 0.043(3) -0.004(3) 0.011(3) -0.031(4) C55 0.055(4) 0.076(6) 0.057(4) 0.005(4) 0.016(3) -0.024(4) C56 0.058(4) 0.047(4) 0.053(4) 0.002(3) 0.002(3) 0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 O11 2.421(3) . ? Eu1 O5 2.428(3) . ? Eu1 O1 2.446(3) . ? Eu1 O9 2.459(3) . ? Eu1 O3 2.460(3) . ? Eu1 O7 2.467(3) . ? Eu1 N1 2.533(3) . ? Eu1 N3 2.534(4) . ? Eu1 N2 2.534(3) . ? O1 C6 1.268(5) . ? N1 C5 1.334(6) . ? N1 C1 1.337(5) . ? Sr1 O24 2.523(4) 1_545 ? Sr1 O26 2.562(3) . ? Sr1 O2 2.596(3) . ? Sr1 O27 2.605(4) . ? Sr1 O29 2.610(4) . ? Sr1 O14 2.618(3) . ? Sr1 O25 2.625(4) . ? Sr1 O28 2.659(4) . ? Sr1 C42 3.381(5) 1_545 ? Sr1 C27 3.387(5) . ? Sr1 H25A 2.8609 . ? Sr1 H28B 2.9613 . ? Sr1 H29A 2.9405 . ? C1 C2 1.370(6) . ? C1 C6 1.512(6) . ? Eu2 O21 2.417(4) . ? Eu2 O15 2.430(3) . ? Eu2 O13 2.432(3) . ? Eu2 O23 2.442(3) . ? Eu2 O19 2.469(3) . ? Eu2 O17 2.479(3) . ? Eu2 N6 2.500(4) . ? Eu2 N4 2.519(4) . ? Eu2 N5 2.537(4) . ? O2 C6 1.243(5) . ? N2 C12 1.328(6) . ? N2 C8 1.331(6) . ? C2 C3 1.374(7) . ? C2 H2 0.9300 . ? O3 C7 1.268(5) . ? C3 C4 1.373(7) . ? C3 H3 0.9300 . ? N3 C19 1.336(6) . ? N3 C15 1.336(6) . ? C4 C5 1.383(6) . ? C4 H4 0.9300 . ? O4 C7 1.224(6) . ? N4 C26 1.328(6) . ? N4 C22 1.333(6) . ? N5 C33 1.331(6) . ? N5 C29 1.333(6) . ? O5 C13 1.259(5) . ? C5 C7 1.515(6) . ? N6 C36 1.328(6) . ? N6 C40 1.345(6) . ? O6 C13 1.237(5) . ? O7 C14 1.276(5) . ? N7 C45 1.315(7) . ? N7 C46 1.354(7) . ? N7 H7 0.8600 . ? O8 C14 1.229(5) . ? C8 C9 1.384(6) . ? C8 C13 1.507(6) . ? N8 C45 1.324(8) . ? N8 C47 1.339(7) . ? N8 H8 0.8600 . ? C9 C10 1.378(8) . ? C9 H9 0.9300 . ? O9 C21 1.272(5) . ? N9 C48 1.306(7) . ? N9 C49 1.347(7) . ? N9 H9A 0.8600 . ? C10 C11 1.368(7) . ? C10 H10 0.9300 . ? O10 C21 1.232(6) . ? N10 C48 1.294(7) . ? N10 C50 1.366(7) . ? N10 H10A 0.8600 . ? O11 C20 1.252(5) . ? C11 C12 1.390(6) . ? C11 H11 0.9300 . ? N11 C51 1.305(8) . ? N11 C52 1.344(9) . ? N11 H11A 0.8600 . ? O12 C20 1.243(5) . ? C12 C14 1.510(6) . ? N12 C51 1.301(7) . ? N12 C53 1.343(7) . ? N12 H12 0.8600 . ? O13 C27 1.264(5) . ? N13 C54 1.320(7) . ? N13 C55 1.386(9) . ? N13 H13 0.8600 . ? N14 C54 1.328(8) . ? N14 C56 1.341(7) . ? N14 H14 0.8600 . ? O14 C27 1.244(5) . ? C15 C16 1.375(6) . ? C15 C20 1.515(6) . ? O15 C28 1.250(6) . ? C16 C17 1.366(8) . ? C16 H16 0.9300 . ? O16 C28 1.248(6) . ? C17 C18 1.379(8) . ? C17 H17 0.9300 . ? O17 C34 1.255(6) . ? C18 C19 1.383(6) . ? C18 H18 0.9300 . ? O18 C34 1.240(6) . ? C19 C21 1.504(7) . ? O19 C35 1.255(5) . ? O20 C35 1.239(6) . ? O21 C41 1.254(6) . ? C22 C23 1.376(6) . ? C22 C27 1.512(6) . ? O22 C41 1.239(6) . ? C23 C24 1.379(7) . ? C23 H23 0.9300 . ? O23 C42 1.262(5) . ? C24 C25 1.373(7) . ? C24 H24 0.9300 . ? O24 C42 1.238(6) . ? O24 Sr1 2.523(4) 1_565 ? O25 H25A 0.8500 . ? O25 H25B 0.8500 . ? C25 C26 1.394(6) . ? C25 H25 0.9300 . ? O26 H26A 0.8500 . ? O26 H26B 0.8500 . ? C26 C28 1.505(7) . ? O27 H27A 0.8500 . ? O27 H27B 0.8500 . ? O28 H28A 0.8500 . ? O28 H28B 0.8501 . ? O29 H29A 0.8501 . ? O29 H29B 0.8500 . ? C29 C30 1.388(6) . ? C29 C34 1.511(7) . ? C30 C31 1.374(7) . ? C30 H30 0.9300 . ? O30 H30A 0.8500 . ? O30 H30B 0.8498 . ? C31 C32 1.362(7) . ? C31 H31 0.9300 . ? O31 H31A 0.8500 . ? O31 H31B 0.8500 . ? C32 C33 1.383(6) . ? C32 H32 0.9300 . ? O32 H32A 0.8500 . ? O32 H32B 0.8500 . ? C33 C35 1.513(7) . ? O33 H33A 0.8500 . ? O33 H33B 0.8500 . ? O34 C43 1.312(10) . ? O34 H34 0.8200 . ? O35 H35A 0.8499 . ? O35 H35B 0.8500 . ? C36 C37 1.376(7) . ? C36 C41 1.508(8) . ? C37 C38 1.376(9) . ? C37 H37 0.9300 . ? C38 C39 1.368(10) . ? C38 H38 0.9300 . ? C39 C40 1.375(7) . ? C39 H39 0.9300 . ? C40 C42 1.510(7) . ? C42 Sr1 3.381(5) 1_565 ? C43 C44 1.478(11) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 H45 0.9300 . ? C46 C47 1.316(9) . ? C46 H46 0.9300 . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C50 1.333(8) . ? C49 H49 0.9300 . ? C50 H50 0.9300 . ? C51 H51 0.9300 . ? C52 C53 1.325(10) . ? C52 H52 0.9300 . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C56 1.329(9) . ? C55 H55 0.9300 . ? C56 H56 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O11 Eu1 O5 148.61(11) . . ? O11 Eu1 O1 85.64(11) . . ? O5 Eu1 O1 79.75(11) . . ? O11 Eu1 O9 126.73(11) . . ? O5 Eu1 O9 78.20(11) . . ? O1 Eu1 O9 80.75(11) . . ? O11 Eu1 O3 76.31(11) . . ? O5 Eu1 O3 90.38(11) . . ? O1 Eu1 O3 126.66(10) . . ? O9 Eu1 O3 148.25(11) . . ? O11 Eu1 O7 77.60(11) . . ? O5 Eu1 O7 127.13(10) . . ? O1 Eu1 O7 147.66(10) . . ? O9 Eu1 O7 87.37(11) . . ? O3 Eu1 O7 76.03(10) . . ? O11 Eu1 N1 74.11(11) . . ? O5 Eu1 N1 74.51(11) . . ? O1 Eu1 N1 63.46(11) . . ? O9 Eu1 N1 137.94(12) . . ? O3 Eu1 N1 63.38(11) . . ? O7 Eu1 N1 134.68(12) . . ? O11 Eu1 N3 64.06(11) . . ? O5 Eu1 N3 134.04(12) . . ? O1 Eu1 N3 71.27(11) . . ? O9 Eu1 N3 62.77(11) . . ? O3 Eu1 N3 135.55(12) . . ? O7 Eu1 N3 76.53(11) . . ? N1 Eu1 N3 119.39(11) . . ? O11 Eu1 N2 134.10(12) . . ? O5 Eu1 N2 63.98(11) . . ? O1 Eu1 N2 140.15(12) . . ? O9 Eu1 N2 76.38(11) . . ? O3 Eu1 N2 72.01(11) . . ? O7 Eu1 N2 63.22(11) . . ? N1 Eu1 N2 117.44(11) . . ? N3 Eu1 N2 123.16(12) . . ? C6 O1 Eu1 125.8(3) . . ? C5 N1 C1 119.0(4) . . ? C5 N1 Eu1 120.6(3) . . ? C1 N1 Eu1 120.4(3) . . ? O24 Sr1 O26 137.89(11) 1_545 . ? O24 Sr1 O2 73.14(11) 1_545 . ? O26 Sr1 O2 148.93(11) . . ? O24 Sr1 O27 73.09(12) 1_545 . ? O26 Sr1 O27 77.67(12) . . ? O2 Sr1 O27 123.33(12) . . ? O24 Sr1 O29 82.72(12) 1_545 . ? O26 Sr1 O29 106.99(12) . . ? O2 Sr1 O29 69.64(11) . . ? O27 Sr1 O29 145.65(12) . . ? O24 Sr1 O14 145.10(10) 1_545 . ? O26 Sr1 O14 74.92(11) . . ? O2 Sr1 O14 74.55(10) . . ? O27 Sr1 O14 137.85(11) . . ? O29 Sr1 O14 73.97(11) . . ? O24 Sr1 O25 113.02(14) 1_545 . ? O26 Sr1 O25 82.94(13) . . ? O2 Sr1 O25 84.35(12) . . ? O27 Sr1 O25 69.12(12) . . ? O29 Sr1 O25 144.56(12) . . ? O14 Sr1 O25 76.21(12) . . ? O24 Sr1 O28 71.40(12) 1_545 . ? O26 Sr1 O28 72.71(11) . . ? O2 Sr1 O28 130.80(11) . . ? O27 Sr1 O28 76.31(12) . . ? O29 Sr1 O28 73.01(12) . . ? O14 Sr1 O28 123.51(12) . . ? O25 Sr1 O28 141.17(12) . . ? O24 Sr1 C42 17.59(10) 1_545 1_545 ? O26 Sr1 C42 121.56(11) . 1_545 ? O2 Sr1 C42 89.41(11) . 1_545 ? O27 Sr1 C42 57.11(11) . 1_545 ? O29 Sr1 C42 94.62(12) . 1_545 ? O14 Sr1 C42 162.69(10) . 1_545 ? O25 Sr1 C42 109.19(13) . 1_545 ? O28 Sr1 C42 62.81(12) . 1_545 ? O24 Sr1 C27 163.58(10) 1_545 . ? O26 Sr1 C27 58.09(11) . . ? O2 Sr1 C27 90.85(10) . . ? O27 Sr1 C27 120.36(11) . . ? O29 Sr1 C27 88.40(11) . . ? O14 Sr1 C27 18.90(10) . . ? O25 Sr1 C27 67.74(12) . . ? O28 Sr1 C27 119.07(11) . . ? C42 Sr1 C27 176.87(12) 1_545 . ? O24 Sr1 H25A 130.2 1_545 . ? O26 Sr1 H25A 70.4 . . ? O2 Sr1 H25A 90.2 . . ? O27 Sr1 H25A 78.6 . . ? O29 Sr1 H25A 135.5 . . ? O14 Sr1 H25A 62.3 . . ? O25 Sr1 H25A 17.1 . . ? O28 Sr1 H25A 138.9 . . ? C42 Sr1 H25A 125.5 1_545 . ? C27 Sr1 H25A 51.4 . . ? O24 Sr1 H28B 87.6 1_545 . ? O26 Sr1 H28B 57.2 . . ? O2 Sr1 H28B 142.1 . . ? O27 Sr1 H28B 79.1 . . ? O29 Sr1 H28B 75.9 . . ? O14 Sr1 H28B 110.7 . . ? O25 Sr1 H28B 133.5 . . ? O28 Sr1 H28B 16.3 . . ? C42 Sr1 H28B 78.0 1_545 . ? C27 Sr1 H28B 103.6 . . ? H25A Sr1 H28B 126.2 . . ? O24 Sr1 H29A 71.6 1_545 . ? O26 Sr1 H29A 123.2 . . ? O2 Sr1 H29A 55.7 . . ? O27 Sr1 H29A 142.7 . . ? O29 Sr1 H29A 16.2 . . ? O14 Sr1 H29A 79.5 . . ? O25 Sr1 H29A 137.6 . . ? O28 Sr1 H29A 81.2 . . ? C42 Sr1 H29A 86.2 1_545 . ? C27 Sr1 H29A 96.6 . . ? H25A Sr1 H29A 135.1 . . ? H28B Sr1 H29A 87.6 . . ? N1 C1 C2 122.2(4) . . ? N1 C1 C6 114.6(4) . . ? C2 C1 C6 123.2(4) . . ? O21 Eu2 O15 148.47(11) . . ? O21 Eu2 O13 74.71(11) . . ? O15 Eu2 O13 127.27(11) . . ? O21 Eu2 O23 128.03(12) . . ? O15 Eu2 O23 77.94(11) . . ? O13 Eu2 O23 92.39(11) . . ? O21 Eu2 O19 91.69(13) . . ? O15 Eu2 O19 77.43(11) . . ? O13 Eu2 O19 149.75(11) . . ? O23 Eu2 O19 74.65(11) . . ? O21 Eu2 O17 75.73(12) . . ? O15 Eu2 O17 86.99(12) . . ? O13 Eu2 O17 77.07(11) . . ? O23 Eu2 O17 150.92(11) . . ? O19 Eu2 O17 126.35(10) . . ? O21 Eu2 N6 64.31(13) . . ? O15 Eu2 N6 137.17(13) . . ? O13 Eu2 N6 75.01(11) . . ? O23 Eu2 N6 63.72(12) . . ? O19 Eu2 N6 74.74(11) . . ? O17 Eu2 N6 135.82(13) . . ? O21 Eu2 N4 133.69(12) . . ? O15 Eu2 N4 63.69(11) . . ? O13 Eu2 N4 63.72(11) . . ? O23 Eu2 N4 75.11(11) . . ? O19 Eu2 N4 134.62(12) . . ? O17 Eu2 N4 75.93(11) . . ? N6 Eu2 N4 119.20(12) . . ? O21 Eu2 N5 72.75(12) . . ? O15 Eu2 N5 75.95(12) . . ? O13 Eu2 N5 133.40(12) . . ? O23 Eu2 N5 134.06(12) . . ? O19 Eu2 N5 63.20(11) . . ? O17 Eu2 N5 63.25(11) . . ? N6 Eu2 N5 117.56(12) . . ? N4 Eu2 N5 123.24(11) . . ? C6 O2 Sr1 127.6(3) . . ? C12 N2 C8 119.8(4) . . ? C12 N2 Eu1 120.8(3) . . ? C8 N2 Eu1 119.2(3) . . ? C1 C2 C3 118.9(4) . . ? C1 C2 H2 120.6 . . ? C3 C2 H2 120.6 . . ? C7 O3 Eu1 125.5(3) . . ? C2 C3 C4 119.4(4) . . ? C2 C3 H3 120.3 . . ? C4 C3 H3 120.3 . . ? C19 N3 C15 119.6(4) . . ? C19 N3 Eu1 121.0(3) . . ? C15 N3 Eu1 119.2(3) . . ? C3 C4 C5 118.8(5) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C26 N4 C22 119.5(4) . . ? C26 N4 Eu2 119.8(3) . . ? C22 N4 Eu2 120.7(3) . . ? C33 N5 C29 119.3(4) . . ? C33 N5 Eu2 120.6(3) . . ? C29 N5 Eu2 120.0(3) . . ? C13 O5 Eu1 125.3(3) . . ? N1 C5 C4 121.8(4) . . ? N1 C5 C7 114.9(4) . . ? C4 C5 C7 123.3(4) . . ? O2 C6 O1 126.4(4) . . ? O2 C6 C1 117.9(4) . . ? O1 C6 C1 115.7(4) . . ? C36 N6 C40 119.3(4) . . ? C36 N6 Eu2 119.9(3) . . ? C40 N6 Eu2 120.8(3) . . ? O4 C7 O3 125.4(5) . . ? O4 C7 C5 118.9(4) . . ? O3 C7 C5 115.6(4) . . ? C14 O7 Eu1 125.2(3) . . ? C45 N7 C46 108.6(5) . . ? C45 N7 H7 125.7 . . ? C46 N7 H7 125.7 . . ? N2 C8 C9 121.4(5) . . ? N2 C8 C13 115.1(4) . . ? C9 C8 C13 123.5(4) . . ? C45 N8 C47 108.7(5) . . ? C45 N8 H8 125.6 . . ? C47 N8 H8 125.6 . . ? C10 C9 C8 118.9(5) . . ? C10 C9 H9 120.5 . . ? C8 C9 H9 120.5 . . ? C21 O9 Eu1 126.2(3) . . ? C48 N9 C49 109.0(5) . . ? C48 N9 H9A 125.5 . . ? C49 N9 H9A 125.5 . . ? C11 C10 C9 119.5(5) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C48 N10 C50 108.8(5) . . ? C48 N10 H10A 125.6 . . ? C50 N10 H10A 125.6 . . ? C20 O11 Eu1 125.4(3) . . ? C10 C11 C12 118.6(5) . . ? C10 C11 H11 120.7 . . ? C12 C11 H11 120.7 . . ? C51 N11 C52 109.0(6) . . ? C51 N11 H11A 125.5 . . ? C52 N11 H11A 125.5 . . ? N2 C12 C11 121.7(4) . . ? N2 C12 C14 115.1(4) . . ? C11 C12 C14 123.2(4) . . ? C51 N12 C53 109.2(5) . . ? C51 N12 H12 125.4 . . ? C53 N12 H12 125.4 . . ? O6 C13 O5 126.1(5) . . ? O6 C13 C8 117.6(4) . . ? O5 C13 C8 116.3(4) . . ? C27 O13 Eu2 125.3(3) . . ? C54 N13 C55 107.7(6) . . ? C54 N13 H13 126.1 . . ? C55 N13 H13 126.1 . . ? C54 N14 C56 108.8(5) . . ? C54 N14 H14 125.6 . . ? C56 N14 H14 125.6 . . ? O8 C14 O7 125.3(4) . . ? O8 C14 C12 119.3(4) . . ? O7 C14 C12 115.4(4) . . ? C27 O14 Sr1 118.1(3) . . ? N3 C15 C16 121.8(4) . . ? N3 C15 C20 114.3(4) . . ? C16 C15 C20 123.9(4) . . ? C28 O15 Eu2 125.0(3) . . ? C17 C16 C15 119.2(5) . . ? C17 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? C16 C17 C18 119.1(5) . . ? C16 C17 H17 120.5 . . ? C18 C17 H17 120.5 . . ? C34 O17 Eu2 123.3(3) . . ? C17 C18 C19 119.3(5) . . ? C17 C18 H18 120.3 . . ? C19 C18 H18 120.3 . . ? N3 C19 C18 121.0(4) . . ? N3 C19 C21 114.8(4) . . ? C18 C19 C21 124.2(4) . . ? C35 O19 Eu2 125.0(3) . . ? O12 C20 O11 125.7(4) . . ? O12 C20 C15 117.5(4) . . ? O11 C20 C15 116.7(4) . . ? O10 C21 O9 125.4(5) . . ? O10 C21 C19 119.8(4) . . ? O9 C21 C19 114.9(4) . . ? C41 O21 Eu2 124.2(3) . . ? N4 C22 C23 122.3(4) . . ? N4 C22 C27 114.0(4) . . ? C23 C22 C27 123.7(4) . . ? C22 C23 C24 118.4(5) . . ? C22 C23 H23 120.8 . . ? C24 C23 H23 120.8 . . ? C42 O23 Eu2 125.5(3) . . ? C25 C24 C23 119.6(5) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C42 O24 Sr1 124.4(3) . 1_565 ? Sr1 O25 H25A 97.4 . . ? Sr1 O25 H25B 112.9 . . ? H25A O25 H25B 133.4 . . ? C24 C25 C26 118.6(5) . . ? C24 C25 H25 120.7 . . ? C26 C25 H25 120.7 . . ? Sr1 O26 H26A 125.2 . . ? Sr1 O26 H26B 119.0 . . ? H26A O26 H26B 104.1 . . ? N4 C26 C25 121.5(4) . . ? N4 C26 C28 114.5(4) . . ? C25 C26 C28 124.0(4) . . ? Sr1 O27 H27A 111.3 . . ? Sr1 O27 H27B 129.5 . . ? H27A O27 H27B 115.1 . . ? O14 C27 O13 125.2(4) . . ? O14 C27 C22 118.6(4) . . ? O13 C27 C22 116.2(4) . . ? O14 C27 Sr1 43.0(2) . . ? O13 C27 Sr1 103.6(3) . . ? C22 C27 Sr1 123.1(3) . . ? Sr1 O28 H28A 112.2 . . ? Sr1 O28 H28B 102.5 . . ? H28A O28 H28B 107.8 . . ? O16 C28 O15 125.0(5) . . ? O16 C28 C26 118.7(4) . . ? O15 C28 C26 116.3(4) . . ? Sr1 O29 H29A 104.5 . . ? Sr1 O29 H29B 118.0 . . ? H29A O29 H29B 136.3 . . ? N5 C29 C30 121.6(5) . . ? N5 C29 C34 114.7(4) . . ? C30 C29 C34 123.7(5) . . ? C31 C30 C29 118.7(5) . . ? C31 C30 H30 120.7 . . ? C29 C30 H30 120.7 . . ? H30A O30 H30B 108.6 . . ? C32 C31 C30 119.6(5) . . ? C32 C31 H31 120.2 . . ? C30 C31 H31 120.2 . . ? H31A O31 H31B 102.9 . . ? C31 C32 C33 119.1(5) . . ? C31 C32 H32 120.5 . . ? C33 C32 H32 120.5 . . ? H32A O32 H32B 106.0 . . ? N5 C33 C32 121.7(4) . . ? N5 C33 C35 114.5(4) . . ? C32 C33 C35 123.7(4) . . ? H33A O33 H33B 110.7 . . ? O18 C34 O17 126.7(5) . . ? O18 C34 C29 117.3(5) . . ? O17 C34 C29 116.0(4) . . ? C43 O34 H34 109.5 . . ? H35A O35 H35B 117.9 . . ? O20 C35 O19 125.9(5) . . ? O20 C35 C33 117.8(4) . . ? O19 C35 C33 116.3(4) . . ? N6 C36 C37 121.8(6) . . ? N6 C36 C41 114.2(4) . . ? C37 C36 C41 124.0(5) . . ? C38 C37 C36 118.4(6) . . ? C38 C37 H37 120.8 . . ? C36 C37 H37 120.8 . . ? C39 C38 C37 120.3(6) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C38 C39 C40 118.2(6) . . ? C38 C39 H39 120.9 . . ? C40 C39 H39 120.9 . . ? N6 C40 C39 121.9(5) . . ? N6 C40 C42 114.3(4) . . ? C39 C40 C42 123.8(5) . . ? O22 C41 O21 125.6(6) . . ? O22 C41 C36 118.0(5) . . ? O21 C41 C36 116.4(5) . . ? O24 C42 O23 127.0(5) . . ? O24 C42 C40 117.4(4) . . ? O23 C42 C40 115.6(4) . . ? O24 C42 Sr1 38.0(2) . 1_565 ? O23 C42 Sr1 105.9(3) . 1_565 ? C40 C42 Sr1 125.1(3) . 1_565 ? O34 C43 C44 117.2(8) . . ? O34 C43 H43A 108.0 . . ? C44 C43 H43A 108.0 . . ? O34 C43 H43B 108.0 . . ? C44 C43 H43B 108.0 . . ? H43A C43 H43B 107.2 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N7 C45 N8 107.5(5) . . ? N7 C45 H45 126.2 . . ? N8 C45 H45 126.2 . . ? C47 C46 N7 107.3(5) . . ? C47 C46 H46 126.4 . . ? N7 C46 H46 126.4 . . ? C46 C47 N8 107.8(6) . . ? C46 C47 H47 126.1 . . ? N8 C47 H47 126.1 . . ? N10 C48 N9 108.8(5) . . ? N10 C48 H48 125.6 . . ? N9 C48 H48 125.6 . . ? C50 C49 N9 107.0(5) . . ? C50 C49 H49 126.5 . . ? N9 C49 H49 126.5 . . ? C49 C50 N10 106.4(5) . . ? C49 C50 H50 126.8 . . ? N10 C50 H50 126.8 . . ? N12 C51 N11 107.9(6) . . ? N12 C51 H51 126.0 . . ? N11 C51 H51 126.0 . . ? C53 C52 N11 107.0(6) . . ? C53 C52 H52 126.5 . . ? N11 C52 H52 126.5 . . ? C52 C53 N12 106.9(6) . . ? C52 C53 H53 126.5 . . ? N12 C53 H53 126.5 . . ? N13 C54 N14 108.3(6) . . ? N13 C54 H54 125.8 . . ? N14 C54 H54 125.8 . . ? C56 C55 N13 106.6(6) . . ? C56 C55 H55 126.7 . . ? N13 C55 H55 126.7 . . ? C55 C56 N14 108.1(6) . . ? C55 C56 H56 126.0 . . ? N14 C56 H56 126.0 . . ? 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 O11 Eu1 O1 C6 -74.5(4) . . . . ? O5 Eu1 O1 C6 77.6(4) . . . . ? O9 Eu1 O1 C6 157.2(4) . . . . ? O3 Eu1 O1 C6 -5.1(4) . . . . ? O7 Eu1 O1 C6 -132.9(3) . . . . ? N1 Eu1 O1 C6 -0.1(3) . . . . ? N3 Eu1 O1 C6 -138.5(4) . . . . ? N2 Eu1 O1 C6 101.8(4) . . . . ? O11 Eu1 N1 C5 -83.5(3) . . . . ? O5 Eu1 N1 C5 97.3(3) . . . . ? O1 Eu1 N1 C5 -176.6(4) . . . . ? O9 Eu1 N1 C5 148.7(3) . . . . ? O3 Eu1 N1 C5 -1.2(3) . . . . ? O7 Eu1 N1 C5 -30.1(4) . . . . ? N3 Eu1 N1 C5 -130.5(3) . . . . ? N2 Eu1 N1 C5 48.3(4) . . . . ? O11 Eu1 N1 C1 95.1(3) . . . . ? O5 Eu1 N1 C1 -84.1(3) . . . . ? O1 Eu1 N1 C1 2.0(3) . . . . ? O9 Eu1 N1 C1 -32.7(4) . . . . ? O3 Eu1 N1 C1 177.4(4) . . . . ? O7 Eu1 N1 C1 148.5(3) . . . . ? N3 Eu1 N1 C1 48.1(4) . . . . ? N2 Eu1 N1 C1 -133.1(3) . . . . ? C5 N1 C1 C2 -2.7(7) . . . . ? Eu1 N1 C1 C2 178.7(3) . . . . ? C5 N1 C1 C6 175.2(4) . . . . ? Eu1 N1 C1 C6 -3.4(5) . . . . ? O24 Sr1 O2 C6 -29.7(4) 1_545 . . . ? O26 Sr1 O2 C6 148.0(4) . . . . ? O27 Sr1 O2 C6 -85.4(4) . . . . ? O29 Sr1 O2 C6 58.7(4) . . . . ? O14 Sr1 O2 C6 137.0(4) . . . . ? O25 Sr1 O2 C6 -145.8(4) . . . . ? O28 Sr1 O2 C6 15.8(5) . . . . ? C42 Sr1 O2 C6 -36.5(4) 1_545 . . . ? C27 Sr1 O2 C6 146.7(4) . . . . ? O11 Eu1 N2 C12 -30.2(4) . . . . ? O5 Eu1 N2 C12 -178.4(4) . . . . ? O1 Eu1 N2 C12 155.0(3) . . . . ? O9 Eu1 N2 C12 98.2(3) . . . . ? O3 Eu1 N2 C12 -78.8(3) . . . . ? O7 Eu1 N2 C12 4.3(3) . . . . ? N1 Eu1 N2 C12 -124.5(3) . . . . ? N3 Eu1 N2 C12 54.4(4) . . . . ? O11 Eu1 N2 C8 145.5(3) . . . . ? O5 Eu1 N2 C8 -2.6(3) . . . . ? O1 Eu1 N2 C8 -29.3(4) . . . . ? O9 Eu1 N2 C8 -86.0(4) . . . . ? O3 Eu1 N2 C8 96.9(4) . . . . ? O7 Eu1 N2 C8 -180.0(4) . . . . ? N1 Eu1 N2 C8 51.3(4) . . . . ? N3 Eu1 N2 C8 -129.9(3) . . . . ? N1 C1 C2 C3 2.0(7) . . . . ? C6 C1 C2 C3 -175.8(5) . . . . ? O11 Eu1 O3 C7 79.1(4) . . . . ? O5 Eu1 O3 C7 -72.2(4) . . . . ? O1 Eu1 O3 C7 5.3(4) . . . . ? O9 Eu1 O3 C7 -140.0(3) . . . . ? O7 Eu1 O3 C7 159.5(4) . . . . ? N1 Eu1 O3 C7 0.2(3) . . . . ? N3 Eu1 O3 C7 106.1(4) . . . . ? N2 Eu1 O3 C7 -134.6(4) . . . . ? C1 C2 C3 C4 0.1(8) . . . . ? O11 Eu1 N3 C19 179.7(4) . . . . ? O5 Eu1 N3 C19 -32.0(4) . . . . ? O1 Eu1 N3 C19 -85.9(3) . . . . ? O9 Eu1 N3 C19 3.1(3) . . . . ? O3 Eu1 N3 C19 150.4(3) . . . . ? O7 Eu1 N3 C19 97.2(3) . . . . ? N1 Eu1 N3 C19 -128.8(3) . . . . ? N2 Eu1 N3 C19 52.4(4) . . . . ? O11 Eu1 N3 C15 -5.3(3) . . . . ? O5 Eu1 N3 C15 142.9(3) . . . . ? O1 Eu1 N3 C15 89.0(3) . . . . ? O9 Eu1 N3 C15 178.1(4) . . . . ? O3 Eu1 N3 C15 -34.7(4) . . . . ? O7 Eu1 N3 C15 -87.9(3) . . . . ? N1 Eu1 N3 C15 46.1(4) . . . . ? N2 Eu1 N3 C15 -132.7(3) . . . . ? C2 C3 C4 C5 -1.3(8) . . . . ? O21 Eu2 N4 C26 -152.7(3) . . . . ? O15 Eu2 N4 C26 -5.3(3) . . . . ? O13 Eu2 N4 C26 178.7(4) . . . . ? O23 Eu2 N4 C26 78.4(3) . . . . ? O19 Eu2 N4 C26 28.7(4) . . . . ? O17 Eu2 N4 C26 -98.9(3) . . . . ? N6 Eu2 N4 C26 126.1(3) . . . . ? N5 Eu2 N4 C26 -54.9(4) . . . . ? O21 Eu2 N4 C22 29.5(4) . . . . ? O15 Eu2 N4 C22 177.0(4) . . . . ? O13 Eu2 N4 C22 1.0(3) . . . . ? O23 Eu2 N4 C22 -99.3(3) . . . . ? O19 Eu2 N4 C22 -149.0(3) . . . . ? O17 Eu2 N4 C22 83.3(3) . . . . ? N6 Eu2 N4 C22 -51.7(4) . . . . ? N5 Eu2 N4 C22 127.3(3) . . . . ? O21 Eu2 N5 C33 -103.3(3) . . . . ? O15 Eu2 N5 C33 80.6(3) . . . . ? O13 Eu2 N5 C33 -150.9(3) . . . . ? O23 Eu2 N5 C33 23.4(4) . . . . ? O19 Eu2 N5 C33 -2.2(3) . . . . ? O17 Eu2 N5 C33 174.4(4) . . . . ? N6 Eu2 N5 C33 -55.6(4) . . . . ? N4 Eu2 N5 C33 125.3(3) . . . . ? O21 Eu2 N5 C29 74.9(4) . . . . ? O15 Eu2 N5 C29 -101.2(4) . . . . ? O13 Eu2 N5 C29 27.3(4) . . . . ? O23 Eu2 N5 C29 -158.4(3) . . . . ? O19 Eu2 N5 C29 176.0(4) . . . . ? O17 Eu2 N5 C29 -7.4(3) . . . . ? N6 Eu2 N5 C29 122.6(3) . . . . ? N4 Eu2 N5 C29 -56.5(4) . . . . ? O11 Eu1 O5 C13 -132.4(4) . . . . ? O1 Eu1 O5 C13 164.1(4) . . . . ? O9 Eu1 O5 C13 81.5(4) . . . . ? O3 Eu1 O5 C13 -68.7(4) . . . . ? O7 Eu1 O5 C13 4.0(4) . . . . ? N1 Eu1 O5 C13 -130.9(4) . . . . ? N3 Eu1 O5 C13 113.0(4) . . . . ? N2 Eu1 O5 C13 1.0(4) . . . . ? C1 N1 C5 C4 1.4(7) . . . . ? Eu1 N1 C5 C4 180.0(3) . . . . ? C1 N1 C5 C7 -176.8(4) . . . . ? Eu1 N1 C5 C7 1.8(5) . . . . ? C3 C4 C5 N1 0.6(8) . . . . ? C3 C4 C5 C7 178.6(5) . . . . ? Sr1 O2 C6 O1 -59.8(6) . . . . ? Sr1 O2 C6 C1 118.4(4) . . . . ? Eu1 O1 C6 O2 176.7(3) . . . . ? Eu1 O1 C6 C1 -1.6(6) . . . . ? N1 C1 C6 O2 -175.2(4) . . . . ? C2 C1 C6 O2 2.7(7) . . . . ? N1 C1 C6 O1 3.2(6) . . . . ? C2 C1 C6 O1 -178.9(4) . . . . ? O21 Eu2 N6 C36 -1.4(3) . . . . ? O15 Eu2 N6 C36 -152.1(3) . . . . ? O13 Eu2 N6 C36 78.6(3) . . . . ? O23 Eu2 N6 C36 179.0(4) . . . . ? O19 Eu2 N6 C36 -100.9(4) . . . . ? O17 Eu2 N6 C36 26.1(4) . . . . ? N4 Eu2 N6 C36 126.2(3) . . . . ? N5 Eu2 N6 C36 -52.9(4) . . . . ? O21 Eu2 N6 C40 176.1(4) . . . . ? O15 Eu2 N6 C40 25.4(4) . . . . ? O13 Eu2 N6 C40 -103.9(3) . . . . ? O23 Eu2 N6 C40 -3.5(3) . . . . ? O19 Eu2 N6 C40 76.6(3) . . . . ? O17 Eu2 N6 C40 -156.4(3) . . . . ? N4 Eu2 N6 C40 -56.3(4) . . . . ? N5 Eu2 N6 C40 124.6(3) . . . . ? Eu1 O3 C7 O4 -176.5(4) . . . . ? Eu1 O3 C7 C5 0.6(6) . . . . ? N1 C5 C7 O4 175.7(4) . . . . ? C4 C5 C7 O4 -2.4(7) . . . . ? N1 C5 C7 O3 -1.6(6) . . . . ? C4 C5 C7 O3 -179.7(4) . . . . ? O11 Eu1 O7 C14 152.6(4) . . . . ? O5 Eu1 O7 C14 -5.9(4) . . . . ? O1 Eu1 O7 C14 -147.0(3) . . . . ? O9 Eu1 O7 C14 -78.9(4) . . . . ? O3 Eu1 O7 C14 73.8(4) . . . . ? N1 Eu1 O7 C14 100.3(4) . . . . ? N3 Eu1 O7 C14 -141.5(4) . . . . ? N2 Eu1 O7 C14 -2.8(3) . . . . ? C12 N2 C8 C9 -0.1(7) . . . . ? Eu1 N2 C8 C9 -175.9(4) . . . . ? C12 N2 C8 C13 179.7(4) . . . . ? Eu1 N2 C8 C13 3.9(6) . . . . ? N2 C8 C9 C10 0.4(9) . . . . ? C13 C8 C9 C10 -179.3(5) . . . . ? O11 Eu1 O9 C21 -9.0(4) . . . . ? O5 Eu1 O9 C21 149.8(4) . . . . ? O1 Eu1 O9 C21 68.4(4) . . . . ? O3 Eu1 O9 C21 -139.2(3) . . . . ? O7 Eu1 O9 C21 -81.4(4) . . . . ? N1 Eu1 O9 C21 99.5(4) . . . . ? N3 Eu1 O9 C21 -5.2(3) . . . . ? N2 Eu1 O9 C21 -144.5(4) . . . . ? C8 C9 C10 C11 0.8(9) . . . . ? O5 Eu1 O11 C20 -129.7(3) . . . . ? O1 Eu1 O11 C20 -67.6(4) . . . . ? O9 Eu1 O11 C20 7.4(4) . . . . ? O3 Eu1 O11 C20 163.0(4) . . . . ? O7 Eu1 O11 C20 84.6(4) . . . . ? N1 Eu1 O11 C20 -131.2(4) . . . . ? N3 Eu1 O11 C20 3.7(3) . . . . ? N2 Eu1 O11 C20 115.7(4) . . . . ? C9 C10 C11 C12 -2.2(9) . . . . ? C8 N2 C12 C11 -1.4(7) . . . . ? Eu1 N2 C12 C11 174.4(4) . . . . ? C8 N2 C12 C14 179.0(4) . . . . ? Eu1 N2 C12 C14 -5.3(5) . . . . ? C10 C11 C12 N2 2.5(8) . . . . ? C10 C11 C12 C14 -177.9(5) . . . . ? Eu1 O5 C13 O6 -178.9(4) . . . . ? Eu1 O5 C13 C8 0.5(6) . . . . ? N2 C8 C13 O6 176.5(5) . . . . ? C9 C8 C13 O6 -3.8(8) . . . . ? N2 C8 C13 O5 -2.9(7) . . . . ? C9 C8 C13 O5 176.8(5) . . . . ? O21 Eu2 O13 C27 -157.4(4) . . . . ? O15 Eu2 O13 C27 -3.0(4) . . . . ? O23 Eu2 O13 C27 73.7(3) . . . . ? O19 Eu2 O13 C27 136.6(3) . . . . ? O17 Eu2 O13 C27 -78.9(3) . . . . ? N6 Eu2 O13 C27 135.6(4) . . . . ? N4 Eu2 O13 C27 1.6(3) . . . . ? N5 Eu2 O13 C27 -110.4(3) . . . . ? Eu1 O7 C14 O8 -179.2(4) . . . . ? Eu1 O7 C14 C12 1.4(6) . . . . ? N2 C12 C14 O8 -176.8(4) . . . . ? C11 C12 C14 O8 3.5(7) . . . . ? N2 C12 C14 O7 2.7(6) . . . . ? C11 C12 C14 O7 -177.0(5) . . . . ? O24 Sr1 O14 C27 171.4(3) 1_545 . . . ? O26 Sr1 O14 C27 -25.4(3) . . . . ? O2 Sr1 O14 C27 148.7(4) . . . . ? O27 Sr1 O14 C27 25.7(4) . . . . ? O29 Sr1 O14 C27 -138.5(4) . . . . ? O25 Sr1 O14 C27 60.8(3) . . . . ? O28 Sr1 O14 C27 -82.3(4) . . . . ? C42 Sr1 O14 C27 171.3(4) 1_545 . . . ? C19 N3 C15 C16 -0.3(7) . . . . ? Eu1 N3 C15 C16 -175.3(4) . . . . ? C19 N3 C15 C20 -178.5(4) . . . . ? Eu1 N3 C15 C20 6.5(5) . . . . ? O21 Eu2 O15 C28 139.8(4) . . . . ? O13 Eu2 O15 C28 12.5(4) . . . . ? O23 Eu2 O15 C28 -71.2(4) . . . . ? O19 Eu2 O15 C28 -148.0(4) . . . . ? O17 Eu2 O15 C28 83.7(4) . . . . ? N6 Eu2 O15 C28 -97.5(4) . . . . ? N4 Eu2 O15 C28 8.0(4) . . . . ? N5 Eu2 O15 C28 146.9(4) . . . . ? N3 C15 C16 C17 -0.9(8) . . . . ? C20 C15 C16 C17 177.2(5) . . . . ? C15 C16 C17 C18 0.5(10) . . . . ? O21 Eu2 O17 C34 -62.5(4) . . . . ? O15 Eu2 O17 C34 90.9(4) . . . . ? O13 Eu2 O17 C34 -139.7(4) . . . . ? O23 Eu2 O17 C34 149.2(4) . . . . ? O19 Eu2 O17 C34 18.9(4) . . . . ? N6 Eu2 O17 C34 -87.8(4) . . . . ? N4 Eu2 O17 C34 154.5(4) . . . . ? N5 Eu2 O17 C34 15.2(4) . . . . ? C16 C17 C18 C19 1.0(10) . . . . ? C15 N3 C19 C18 1.8(7) . . . . ? Eu1 N3 C19 C18 176.8(4) . . . . ? C15 N3 C19 C21 -176.5(4) . . . . ? Eu1 N3 C19 C21 -1.6(5) . . . . ? C17 C18 C19 N3 -2.2(8) . . . . ? C17 C18 C19 C21 176.0(5) . . . . ? O21 Eu2 O19 C35 74.6(4) . . . . ? O15 Eu2 O19 C35 -75.5(4) . . . . ? O13 Eu2 O19 C35 136.4(4) . . . . ? O23 Eu2 O19 C35 -156.3(4) . . . . ? O17 Eu2 O19 C35 1.1(4) . . . . ? N6 Eu2 O19 C35 137.4(4) . . . . ? N4 Eu2 O19 C35 -106.4(4) . . . . ? N5 Eu2 O19 C35 4.9(4) . . . . ? Eu1 O11 C20 O12 -179.2(3) . . . . ? Eu1 O11 C20 C15 -1.9(6) . . . . ? N3 C15 C20 O12 174.3(4) . . . . ? C16 C15 C20 O12 -3.9(7) . . . . ? N3 C15 C20 O11 -3.3(6) . . . . ? C16 C15 C20 O11 178.5(5) . . . . ? Eu1 O9 C21 O10 -173.3(4) . . . . ? Eu1 O9 C21 C19 6.3(5) . . . . ? N3 C19 C21 O10 176.9(4) . . . . ? C18 C19 C21 O10 -1.3(7) . . . . ? N3 C19 C21 O9 -2.8(6) . . . . ? C18 C19 C21 O9 179.0(5) . . . . ? O15 Eu2 O21 C41 148.3(4) . . . . ? O13 Eu2 O21 C41 -72.7(4) . . . . ? O23 Eu2 O21 C41 8.1(4) . . . . ? O19 Eu2 O21 C41 79.9(4) . . . . ? O17 Eu2 O21 C41 -152.9(4) . . . . ? N6 Eu2 O21 C41 7.7(4) . . . . ? N4 Eu2 O21 C41 -99.1(4) . . . . ? N5 Eu2 O21 C41 141.1(4) . . . . ? C26 N4 C22 C23 0.9(7) . . . . ? Eu2 N4 C22 C23 178.7(4) . . . . ? C26 N4 C22 C27 179.4(4) . . . . ? Eu2 N4 C22 C27 -2.9(5) . . . . ? N4 C22 C23 C24 -1.8(8) . . . . ? C27 C22 C23 C24 180.0(5) . . . . ? O21 Eu2 O23 C42 2.5(4) . . . . ? O15 Eu2 O23 C42 -157.5(4) . . . . ? O13 Eu2 O23 C42 74.9(3) . . . . ? O19 Eu2 O23 C42 -77.4(3) . . . . ? O17 Eu2 O23 C42 142.2(3) . . . . ? N6 Eu2 O23 C42 2.9(3) . . . . ? N4 Eu2 O23 C42 136.8(4) . . . . ? N5 Eu2 O23 C42 -101.0(4) . . . . ? C22 C23 C24 C25 0.5(8) . . . . ? C23 C24 C25 C26 1.4(8) . . . . ? C22 N4 C26 C25 1.1(7) . . . . ? Eu2 N4 C26 C25 -176.6(4) . . . . ? C22 N4 C26 C28 -179.0(4) . . . . ? Eu2 N4 C26 C28 3.2(5) . . . . ? C24 C25 C26 N4 -2.3(8) . . . . ? C24 C25 C26 C28 177.8(5) . . . . ? Sr1 O14 C27 O13 -70.4(5) . . . . ? Sr1 O14 C27 C22 109.1(4) . . . . ? Eu2 O13 C27 O14 176.0(3) . . . . ? Eu2 O13 C27 C22 -3.6(5) . . . . ? Eu2 O13 C27 Sr1 134.6(2) . . . . ? N4 C22 C27 O14 -175.5(4) . . . . ? C23 C22 C27 O14 2.9(7) . . . . ? N4 C22 C27 O13 4.1(6) . . . . ? C23 C22 C27 O13 -177.5(4) . . . . ? N4 C22 C27 Sr1 -125.3(3) . . . . ? C23 C22 C27 Sr1 53.1(6) . . . . ? O24 Sr1 C27 O14 -17.5(6) 1_545 . . . ? O26 Sr1 C27 O14 150.7(4) . . . . ? O2 Sr1 C27 O14 -30.1(3) . . . . ? O27 Sr1 C27 O14 -160.3(3) . . . . ? O29 Sr1 C27 O14 39.5(3) . . . . ? O25 Sr1 C27 O14 -113.6(4) . . . . ? O28 Sr1 C27 O14 109.0(3) . . . . ? C42 Sr1 C27 O14 -124.7(19) 1_545 . . . ? O24 Sr1 C27 O13 110.1(4) 1_545 . . . ? O26 Sr1 C27 O13 -81.6(3) . . . . ? O2 Sr1 C27 O13 97.6(3) . . . . ? O27 Sr1 C27 O13 -32.7(3) . . . . ? O29 Sr1 C27 O13 167.2(3) . . . . ? O14 Sr1 C27 O13 127.6(5) . . . . ? O25 Sr1 C27 O13 14.0(3) . . . . ? O28 Sr1 C27 O13 -123.3(3) . . . . ? C42 Sr1 C27 O13 3(2) 1_545 . . . ? O24 Sr1 C27 C22 -115.5(5) 1_545 . . . ? O26 Sr1 C27 C22 52.8(3) . . . . ? O2 Sr1 C27 C22 -128.0(3) . . . . ? O27 Sr1 C27 C22 101.8(3) . . . . ? O29 Sr1 C27 C22 -58.4(3) . . . . ? O14 Sr1 C27 C22 -98.0(5) . . . . ? O25 Sr1 C27 C22 148.4(4) . . . . ? O28 Sr1 C27 C22 11.1(4) . . . . ? C42 Sr1 C27 C22 137.3(19) 1_545 . . . ? Eu2 O15 C28 O16 171.0(4) . . . . ? Eu2 O15 C28 C26 -9.3(6) . . . . ? N4 C26 C28 O16 -176.8(5) . . . . ? C25 C26 C28 O16 3.1(7) . . . . ? N4 C26 C28 O15 3.5(6) . . . . ? C25 C26 C28 O15 -176.6(5) . . . . ? C33 N5 C29 C30 -0.7(7) . . . . ? Eu2 N5 C29 C30 -178.9(4) . . . . ? C33 N5 C29 C34 179.7(4) . . . . ? Eu2 N5 C29 C34 1.5(5) . . . . ? N5 C29 C30 C31 -1.0(8) . . . . ? C34 C29 C30 C31 178.5(5) . . . . ? C29 C30 C31 C32 1.9(8) . . . . ? C30 C31 C32 C33 -1.2(8) . . . . ? C29 N5 C33 C32 1.5(7) . . . . ? Eu2 N5 C33 C32 179.7(4) . . . . ? C29 N5 C33 C35 -178.0(4) . . . . ? Eu2 N5 C33 C35 0.2(5) . . . . ? C31 C32 C33 N5 -0.6(8) . . . . ? C31 C32 C33 C35 178.9(5) . . . . ? Eu2 O17 C34 O18 159.9(4) . . . . ? Eu2 O17 C34 C29 -20.2(6) . . . . ? N5 C29 C34 O18 -168.4(5) . . . . ? C30 C29 C34 O18 12.0(8) . . . . ? N5 C29 C34 O17 11.6(7) . . . . ? C30 C29 C34 O17 -168.0(5) . . . . ? Eu2 O19 C35 O20 175.2(4) . . . . ? Eu2 O19 C35 C33 -6.7(6) . . . . ? N5 C33 C35 O20 -177.8(4) . . . . ? C32 C33 C35 O20 2.7(7) . . . . ? N5 C33 C35 O19 4.0(6) . . . . ? C32 C33 C35 O19 -175.6(5) . . . . ? C40 N6 C36 C37 -2.5(7) . . . . ? Eu2 N6 C36 C37 175.1(4) . . . . ? C40 N6 C36 C41 179.0(4) . . . . ? Eu2 N6 C36 C41 -3.4(5) . . . . ? N6 C36 C37 C38 0.4(9) . . . . ? C41 C36 C37 C38 178.7(6) . . . . ? C36 C37 C38 C39 0.5(10) . . . . ? C37 C38 C39 C40 0.6(10) . . . . ? C36 N6 C40 C39 3.7(7) . . . . ? Eu2 N6 C40 C39 -173.8(4) . . . . ? C36 N6 C40 C42 -178.5(4) . . . . ? Eu2 N6 C40 C42 3.9(5) . . . . ? C38 C39 C40 N6 -2.8(9) . . . . ? C38 C39 C40 C42 179.7(5) . . . . ? Eu2 O21 C41 O22 169.2(4) . . . . ? Eu2 O21 C41 C36 -12.3(6) . . . . ? N6 C36 C41 O22 -171.5(5) . . . . ? C37 C36 C41 O22 10.0(8) . . . . ? N6 C36 C41 O21 9.9(6) . . . . ? C37 C36 C41 O21 -168.6(5) . . . . ? Sr1 O24 C42 O23 -66.1(6) 1_565 . . . ? Sr1 O24 C42 C40 112.8(4) 1_565 . . . ? Eu2 O23 C42 O24 176.8(3) . . . . ? Eu2 O23 C42 C40 -2.0(5) . . . . ? Eu2 O23 C42 Sr1 141.0(2) . . . 1_565 ? N6 C40 C42 O24 179.7(4) . . . . ? C39 C40 C42 O24 -2.7(7) . . . . ? N6 C40 C42 O23 -1.4(6) . . . . ? C39 C40 C42 O23 176.3(5) . . . . ? N6 C40 C42 Sr1 -136.4(3) . . . 1_565 ? C39 C40 C42 Sr1 41.3(6) . . . 1_565 ? C46 N7 C45 N8 -1.1(8) . . . . ? C47 N8 C45 N7 2.4(8) . . . . ? C45 N7 C46 C47 -0.6(9) . . . . ? N7 C46 C47 N8 2.0(9) . . . . ? C45 N8 C47 C46 -2.8(9) . . . . ? C50 N10 C48 N9 0.1(7) . . . . ? C49 N9 C48 N10 -0.4(6) . . . . ? C48 N9 C49 C50 0.5(6) . . . . ? N9 C49 C50 N10 -0.4(7) . . . . ? C48 N10 C50 C49 0.2(7) . . . . ? C53 N12 C51 N11 1.0(7) . . . . ? C52 N11 C51 N12 -0.4(8) . . . . ? C51 N11 C52 C53 -0.4(8) . . . . ? N11 C52 C53 N12 1.0(7) . . . . ? C51 N12 C53 C52 -1.3(7) . . . . ? C55 N13 C54 N14 -0.2(7) . . . . ? C56 N14 C54 N13 -3.6(8) . . . . ? C54 N13 C55 C56 3.9(8) . . . . ? N13 C55 C56 N14 -6.1(8) . . . . ? C54 N14 C56 C55 6.1(8) . . . . ? 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 C2 H2 O10 0.93 2.53 3.347(6) 147.5 1_655 C10 H10 O31 0.93 2.48 3.369(7) 160.2 2_567 C23 H23 O22 0.93 2.54 3.316(7) 141.0 1_455 C37 H37 N9 0.93 2.54 3.353(7) 146.0 . C45 H45 O28 0.93 2.57 3.261(7) 131.8 . C46 H46 O20 0.93 2.30 3.217(7) 168.5 2_676 C48 H48 O12 0.93 2.28 3.182(6) 163.7 1_665 C49 H49 O8 0.93 2.54 3.100(7) 118.8 1_665 N7 H7 O18 0.86 1.88 2.721(6) 165.8 . N8 H8 O16 0.86 1.90 2.754(6) 174.9 1_545 N9 H9A O7 0.86 1.96 2.809(5) 168.6 1_665 N10 H10A O29 0.86 2.18 2.949(6) 148.8 1_655 N10 H10A O14 0.86 2.47 3.025(5) 123.2 1_655 N11 H11A O31 0.86 2.11 2.812(7) 138.0 . N11 H11A O10 0.86 2.52 3.182(8) 133.9 1_655 N12 H12 O12 0.86 1.86 2.702(6) 166.8 1_565 N13 H13 O3 0.86 1.94 2.795(6) 173.4 1_565 N14 H14 O6 0.86 1.76 2.615(6) 171.2 . O25 H25A O13 0.85 2.16 2.976(5) 160.0 . O25 H25B O10 0.85 2.12 2.960(5) 172.6 1_655 O26 H26A O17 0.85 1.99 2.805(5) 161.1 . O26 H26B O34 0.85 1.91 2.743(7) 165.2 1_455 O27 H27A O35 0.85 2.14 2.947(5) 159.0 . O27 H27B O19 0.85 2.01 2.834(5) 162.4 1_545 O28 H28A O23 0.85 2.22 2.797(5) 125.2 1_545 O28 H28B O34 0.85 2.49 3.275(7) 154.6 1_455 O29 H29A O1 0.85 2.02 2.845(5) 163.9 . O29 H29B O32 0.85 1.97 2.811(6) 168.5 1_455 O30 H30B O4 0.85 2.05 2.829(5) 151.1 2_667 O31 H31A O30 0.85 2.09 2.902(6) 159.4 . O31 H31B O9 0.85 2.08 2.782(5) 140.2 1_655 O32 H32A O22 0.85 1.94 2.710(7) 149.8 . O32 H32B O35 0.85 2.37 2.908(6) 121.3 . O33 H33A O35 0.85 2.33 2.884(10) 123.5 . O33 H33B O16 0.85 2.02 2.766(9) 146.2 1_645 O34 H34 O32 0.82 2.08 2.880(8) 165.3 . O35 H35A O18 0.85 2.21 2.944(7) 145.3 . O35 H35B O20 0.85 1.95 2.733(6) 152.3 1_545 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.128 _refine_diff_density_min -1.496 _refine_diff_density_rms 0.113 _database_code_depnum_ccdc_archive 'CCDC 899492' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_ccdc899489 #TrackingRef '17739_web_deposit_cif_file_0_YanmeiChen_1360833512.5 CCDC899489.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H28 Gd2 N6 O29 Sr, 4(C3 H5 N2), C2 H6 O, 4(H2 O)' _chemical_formula_sum 'C56 H62 Gd2 N14 O34 Sr' _chemical_formula_weight 1877.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3910(13) _cell_length_b 11.0500(14) _cell_length_c 30.378(4) _cell_angle_alpha 88.423(3) _cell_angle_beta 87.529(3) _cell_angle_gamma 79.069(2) _cell_volume 3420.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5634 _cell_measurement_theta_min 2.329 _cell_measurement_theta_max 28.095 _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.823 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1868 _exptl_absorpt_coefficient_mu 2.798 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4409 _exptl_absorpt_correction_T_max 0.6789 _exptl_absorpt_process_details 'SADABS (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22434 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0650 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 27.00 _reflns_number_total 14861 _reflns_number_gt 11110 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX-II (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. During the refinement, the command 'omit -3 54' was used to omit the weak reflections above 54 degree. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14861 _refine_ls_number_parameters 966 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0587 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.0892 _refine_ls_wR_factor_gt 0.0808 _refine_ls_goodness_of_fit_ref 0.972 _refine_ls_restrained_S_all 0.972 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 1.05821(2) 1.155247(18) 0.127028(7) 0.02401(6) Uani 1 1 d . . . O1 O 0.9703(3) 1.0090(3) 0.17580(10) 0.0319(7) Uani 1 1 d . . . N1 N 0.8219(3) 1.1400(3) 0.11716(11) 0.0250(8) Uani 1 1 d . . . C1 C 0.7671(4) 1.0592(4) 0.14154(14) 0.0271(9) Uani 1 1 d . . . C1A C 0.6497(6) 0.4997(6) 0.1531(2) 0.0623(16) Uani 1 1 d . . . H1A H 0.6753 0.4188 0.1438 0.075 Uiso 1 1 calc R . . C1D C 0.1496(6) 0.7410(5) 0.1666(2) 0.0617(17) Uani 1 1 d . . . H1D H 0.1748 0.8171 0.1628 0.074 Uiso 1 1 calc R . . C1C C 0.0492(5) 0.5998(5) 0.19193(19) 0.0505(14) Uani 1 1 d . . . H1C H -0.0067 0.5585 0.2086 0.061 Uiso 1 1 calc R . . Gd2 Gd 0.63137(2) 0.458775(18) 0.352961(7) 0.02523(6) Uani 1 1 d . . . O2 O 0.8071(3) 0.9181(3) 0.20149(10) 0.0349(7) Uani 1 1 d . . . N2 N 1.2040(3) 1.1585(3) 0.05861(12) 0.0273(8) Uani 1 1 d . . . C2 C 0.6393(4) 1.0460(4) 0.13666(16) 0.0377(11) Uani 1 1 d . . . H2 H 0.6030 0.9890 0.1538 0.045 Uiso 1 1 calc R . . Sr3 Sr 0.77390(4) 0.93226(4) 0.286530(14) 0.03065(10) Uani 1 1 d . . . C3 C 0.5659(5) 1.1201(5) 0.10548(16) 0.0422(12) Uani 1 1 d . . . H3 H 0.4804 1.1113 0.1007 0.051 Uiso 1 1 calc R . . N3 N 1.1372(3) 1.1701(3) 0.20363(12) 0.0262(8) Uani 1 1 d . . . O3 O 0.9386(3) 1.2985(3) 0.07339(10) 0.0323(7) Uani 1 1 d . . . C4 C 0.6207(5) 1.2058(4) 0.08194(15) 0.0368(11) Uani 1 1 d . . . H4 H 0.5715 1.2593 0.0621 0.044 Uiso 1 1 calc R . . N4 N 0.8698(3) 0.4709(3) 0.35381(11) 0.0261(8) Uani 1 1 d . . . O4 O 0.7582(3) 1.3788(3) 0.03814(11) 0.0453(9) Uani 1 1 d . . . N5 N 0.4767(3) 0.4887(3) 0.41966(12) 0.0285(8) Uani 1 1 d . . . C5 C 0.7495(4) 1.2119(4) 0.08794(13) 0.0272(9) Uani 1 1 d . . . O5 O 1.0644(3) 0.9873(3) 0.07711(10) 0.0374(8) Uani 1 1 d . . . C6 C 0.8539(4) 0.9891(4) 0.17591(14) 0.0294(10) Uani 1 1 d . . . N6 N 0.5351(4) 0.4212(3) 0.28176(12) 0.0305(8) Uani 1 1 d . . . O6 O 1.1366(4) 0.8879(3) 0.01536(12) 0.0555(10) Uani 1 1 d . . . C7 C 0.8199(4) 1.3037(4) 0.06365(14) 0.0303(10) Uani 1 1 d . . . C8 C 0.0410(6) 0.5997(5) 0.04043(18) 0.0533(15) Uani 1 1 d . . . H8 H 0.1033 0.5616 0.0198 0.064 Uiso 1 1 calc R . . O7 O 1.1847(3) 1.3216(3) 0.12017(10) 0.0337(7) Uani 1 1 d . . . C9 C 1.2083(4) 1.0715(4) 0.02855(15) 0.0322(10) Uani 1 1 d . . . C10 C -0.0741(6) 0.7395(5) 0.0826(2) 0.0603(16) Uani 1 1 d . . . H10 H -0.1027 0.8141 0.0966 0.072 Uiso 1 1 calc R . . O8 O 1.3215(3) 1.4243(3) 0.08404(12) 0.0480(9) Uani 1 1 d . . . C11 C 1.2806(5) 1.0739(5) -0.01073(17) 0.0490(14) Uani 1 1 d . . . H11 H 1.2825 1.0130 -0.0314 0.059 Uiso 1 1 calc R . . O9 O 1.2622(3) 1.0178(3) 0.14617(11) 0.0359(7) Uani 1 1 d . . . C12 C 1.3500(5) 1.1677(5) -0.01902(17) 0.0524(15) Uani 1 1 d . . . H12 H 1.4010 1.1697 -0.0449 0.063 Uiso 1 1 calc R . . O10 O 1.4093(3) 0.9293(3) 0.19438(12) 0.0439(8) Uani 1 1 d . . . C13 C 1.3419(5) 1.2585(4) 0.01194(15) 0.0394(12) Uani 1 1 d . . . H13 H 1.3850 1.3242 0.0067 0.047 Uiso 1 1 calc R . . O11 O 0.9284(3) 1.3117(3) 0.17201(10) 0.0345(7) Uani 1 1 d . . . O12 O 0.8812(3) 1.4112(3) 0.23538(10) 0.0371(8) Uani 1 1 d . . . C14 C 1.2694(4) 1.2505(4) 0.05055(15) 0.0294(10) Uani 1 1 d . . . C15 C 1.1302(5) 0.9740(4) 0.04109(16) 0.0361(11) Uani 1 1 d . . . O13 O 0.7064(3) 0.6007(3) 0.29973(10) 0.0317(7) Uani 1 1 d . . . N13 N 0.7999(5) 0.0803(4) 0.46651(15) 0.0517(12) Uani 1 1 d . . . H13A H 0.8449 0.1364 0.4597 0.062 Uiso 1 1 calc R . . C16 C 1.2597(4) 1.3407(4) 0.08746(15) 0.0304(10) Uani 1 1 d . . . N14 N 0.6758(5) -0.0509(4) 0.46154(17) 0.0589(13) Uani 1 1 d . . . H14 H 0.6261 -0.0960 0.4510 0.071 Uiso 1 1 calc R . . O14 O 0.8585(3) 0.6994(3) 0.27035(10) 0.0350(8) Uani 1 1 d . . . C17 C 1.2442(4) 1.0945(4) 0.21779(15) 0.0302(10) Uani 1 1 d . . . O15 O 0.7568(3) 0.3349(3) 0.40925(10) 0.0334(7) Uani 1 1 d . . . C18 C 1.2821(5) 1.0974(5) 0.26103(18) 0.0490(14) Uani 1 1 d . . . H18 H 1.3572 1.0452 0.2705 0.059 Uiso 1 1 calc R . . O16 O 0.9465(3) 0.2468(3) 0.43754(12) 0.0530(10) Uani 1 1 d . . . C19 C 1.2074(6) 1.1783(5) 0.28929(19) 0.0616(17) Uani 1 1 d . . . H19 H 1.2322 1.1823 0.3182 0.074 Uiso 1 1 calc R . . O17 O 0.6348(3) 0.6414(3) 0.39736(10) 0.0355(7) Uani 1 1 d . . . O18 O 0.5202(4) 0.7882(3) 0.44025(13) 0.0527(10) Uani 1 1 d . . . C1B C 1.0953(5) 1.2538(4) 0.27517(16) 0.0456(13) Uani 1 1 d . . . H1B H 1.0419 1.3073 0.2944 0.055 Uiso 1 1 calc R . . O19 O 0.5042(3) 0.2962(3) 0.36917(10) 0.0338(7) Uani 1 1 d . . . C1E C 1.0645(4) 1.2480(4) 0.23189(14) 0.0313(10) Uani 1 1 d . . . C20 C 1.3128(4) 1.0065(4) 0.18366(16) 0.0318(10) Uani 1 1 d . . . O20 O 0.3718(3) 0.2053(3) 0.41307(11) 0.0474(9) Uani 1 1 d . . . C21 C 0.9474(4) 1.3302(4) 0.21203(15) 0.0282(10) Uani 1 1 d . . . O21 O 0.7452(3) 0.2799(3) 0.31232(10) 0.0349(7) Uani 1 1 d . . . C22 C 0.9207(4) 0.5465(4) 0.32553(14) 0.0269(9) Uani 1 1 d . . . O22 O 0.7600(4) 0.1496(3) 0.25659(11) 0.0464(9) Uani 1 1 d . . . C23 C 1.0520(4) 0.5529(4) 0.32501(16) 0.0384(12) Uani 1 1 d . . . H23 H 1.0856 0.6073 0.3058 0.046 Uiso 1 1 calc R . . O23 O 0.4364(3) 0.6050(3) 0.33355(11) 0.0408(8) Uani 1 1 d . . . O24 O 0.2925(4) 0.6889(3) 0.28376(13) 0.0594(11) Uani 1 1 d . . . C24 C 1.1329(5) 0.4774(5) 0.35348(17) 0.0476(14) Uani 1 1 d . . . H24 H 1.2217 0.4805 0.3537 0.057 Uiso 1 1 calc R . . O25 O 1.0233(3) 0.9115(3) 0.26265(12) 0.0552(10) Uani 1 1 d . . . H25A H 1.0596 0.9050 0.2874 0.066 Uiso 1 1 d R . . H25B H 1.0147 0.9605 0.2405 0.066 Uiso 1 1 d R . . C25 C 1.0810(5) 0.3978(5) 0.38145(16) 0.0415(12) Uani 1 1 d . . . H25 H 1.1344 0.3440 0.4001 0.050 Uiso 1 1 calc R . . C26 C 0.9489(4) 0.3990(4) 0.38136(14) 0.0296(10) Uani 1 1 d . . . O26 O 0.5741(3) 1.0670(3) 0.32761(12) 0.0541(10) Uani 1 1 d . . . H26A H 0.5783 1.1396 0.3352 0.065 Uiso 1 1 d R . . H26B H 0.5191 1.0235 0.3370 0.065 Uiso 1 1 d R . . C27 C 0.8216(4) 0.6211(4) 0.29582(14) 0.0276(9) Uani 1 1 d . . . O27 O 0.8868(4) 1.0573(3) 0.34339(12) 0.0598(11) Uani 1 1 d . . . H27A H 0.8534 1.1332 0.3462 0.072 Uiso 1 1 d R . . H27B H 0.8897 1.0029 0.3638 0.072 Uiso 1 1 d R . . C28 C 0.8783(5) 0.3200(4) 0.41209(15) 0.0326(10) Uani 1 1 d . . . O28 O 0.7691(4) 0.8208(3) 0.36162(11) 0.0506(10) Uani 1 1 d . . . H28B H 0.7424 0.7542 0.3682 0.061 Uiso 1 1 d R . . H28A H 0.8135 0.8370 0.3828 0.061 Uiso 1 1 d R . . C29 C 0.4597(4) 0.5923(4) 0.44196(14) 0.0288(10) Uani 1 1 d . . . O29 O 0.5619(4) 0.8447(3) 0.27571(14) 0.0634(11) Uani 1 1 d . . . H29A H 0.5657 0.7698 0.2836 0.076 Uiso 1 1 d R . . H29B H 0.4920 0.8675 0.2617 0.076 Uiso 1 1 d R . . C30 C 0.3730(4) 0.6137(4) 0.47778(16) 0.0370(11) Uani 1 1 d . . . H30 H 0.3622 0.6873 0.4929 0.044 Uiso 1 1 calc R . . O30 O 0.3784(4) 0.9747(4) 0.38024(14) 0.0676(12) Uani 1 1 d . . . H30A H 0.4273 0.9205 0.3956 0.081 Uiso 1 1 d R . . H30B H 0.3203 1.0149 0.3976 0.081 Uiso 1 1 d R . . O31 O 0.1839(4) 0.8745(4) 0.33913(17) 0.0876(15) Uani 1 1 d . . . H31A H 0.2282 0.9228 0.3500 0.105 Uiso 1 1 d R . . H31B H 0.2292 0.8055 0.3314 0.105 Uiso 1 1 d R . . C31 C 0.3024(5) 0.5239(5) 0.49082(16) 0.0398(12) Uani 1 1 d . . . H31 H 0.2440 0.5355 0.5151 0.048 Uiso 1 1 calc R . . C32 C 0.3198(4) 0.4186(4) 0.46758(15) 0.0358(11) Uani 1 1 d . . . H32 H 0.2732 0.3572 0.4759 0.043 Uiso 1 1 calc R . . O32 O 0.4080(4) 0.8377(4) 0.09326(15) 0.0795(13) Uani 1 1 d . . . H32A H 0.3610 0.7962 0.0800 0.095 Uiso 1 1 d R . . H32B H 0.3599 0.8784 0.1132 0.095 Uiso 1 1 d R . . C33 C 0.4065(4) 0.4023(4) 0.43159(14) 0.0285(10) Uani 1 1 d . . . O33 O 0.3872(4) 0.6370(4) 0.03799(14) 0.0838(15) Uani 1 1 d . . . H33A H 0.3596 0.6331 0.0122 0.101 Uiso 1 1 d R . . H33B H 0.3600 0.5820 0.0539 0.101 Uiso 1 1 d R . . C34 C 0.5450(5) 0.6823(4) 0.42531(16) 0.0346(11) Uani 1 1 d . . . O34 O -0.0005(5) 0.8197(6) 0.4041(2) 0.111(2) Uani 1 1 d . . . H34 H 0.0583 0.8465 0.3905 0.166 Uiso 1 1 calc R . . C35 C 0.4293(4) 0.2911(4) 0.40263(15) 0.0293(10) Uani 1 1 d . . . C36 C 0.5843(5) 0.3213(4) 0.25867(15) 0.0343(11) Uani 1 1 d . . . C37 C 0.5267(6) 0.2926(5) 0.22128(18) 0.0535(14) Uani 1 1 d . . . H37 H 0.5619 0.2218 0.2058 0.064 Uiso 1 1 calc R . . C38 C 0.4159(6) 0.3712(6) 0.2074(2) 0.0667(18) Uani 1 1 d . . . H38 H 0.3746 0.3536 0.1824 0.080 Uiso 1 1 calc R . . C39 C 0.3674(6) 0.4752(6) 0.23061(19) 0.0591(16) Uani 1 1 d . . . H39 H 0.2939 0.5301 0.2213 0.071 Uiso 1 1 calc R . . C40 C 0.4287(5) 0.4980(4) 0.26815(16) 0.0383(11) Uani 1 1 d . . . C41 C 0.7069(5) 0.2431(4) 0.27675(15) 0.0332(11) Uani 1 1 d . . . C42 C 0.3817(4) 0.6063(4) 0.29709(17) 0.0380(12) Uani 1 1 d . . . C43 C 0.0525(8) 0.7339(7) 0.4345(3) 0.104(3) Uani 1 1 d . . . H43A H 0.0936 0.7743 0.4565 0.125 Uiso 1 1 calc R . . H43B H 0.1204 0.6742 0.4200 0.125 Uiso 1 1 calc R . . C44 C -0.0444(8) 0.6676(7) 0.4571(3) 0.095(3) Uani 1 1 d . . . H44A H -0.0864 0.6280 0.4356 0.143 Uiso 1 1 calc R . . H44B H -0.1092 0.7253 0.4730 0.143 Uiso 1 1 calc R . . H44C H -0.0002 0.6067 0.4772 0.143 Uiso 1 1 calc R . . N45 N 0.0153(5) 0.7189(4) 0.04946(14) 0.0518(12) Uani 1 1 d . . . H45 H 0.0510 0.7745 0.0360 0.062 Uiso 1 1 calc R . . C46 C -0.1152(6) 0.6344(6) 0.0920(2) 0.0676(18) Uani 1 1 d . . . H46 H -0.1824 0.6233 0.1120 0.081 Uiso 1 1 calc R . . N47 N -0.0381(5) 0.5446(5) 0.06610(17) 0.0662(15) Uani 1 1 d . . . H47 H -0.0410 0.4673 0.0666 0.079 Uiso 1 1 calc R . . N48 N 0.0621(5) 0.7098(4) 0.19723(16) 0.0621(14) Uani 1 1 d . . . H48A H 0.0215 0.7578 0.2173 0.075 Uiso 1 1 calc R . . N49 N 0.1267(4) 0.5537(4) 0.15942(14) 0.0428(10) Uani 1 1 d . . . H49 H 0.1345 0.4799 0.1500 0.051 Uiso 1 1 calc R . . C50 C 0.1926(5) 0.6394(5) 0.14282(18) 0.0475(13) Uani 1 1 d . . . H50 H 0.2551 0.6303 0.1197 0.057 Uiso 1 1 calc R . . N51 N 0.6908(4) 0.5474(4) 0.18814(15) 0.0462(11) Uani 1 1 d . . . H51 H 0.7463 0.5091 0.2064 0.055 Uiso 1 1 calc R . . C52 C 0.5651(7) 0.5881(8) 0.1334(2) 0.081(2) Uani 1 1 d . . . H52 H 0.5215 0.5816 0.1077 0.097 Uiso 1 1 calc R . . C48 C 0.6337(6) 0.6609(5) 0.1903(2) 0.0604(16) Uani 1 1 d . . . H48 H 0.6466 0.7151 0.2118 0.072 Uiso 1 1 calc R . . N53 N 0.5555(5) 0.6886(5) 0.1580(2) 0.0744(18) Uani 1 1 d . . . H53 H 0.5060 0.7590 0.1532 0.089 Uiso 1 1 calc R . . C54 C 0.7273(6) 0.0346(5) 0.4396(2) 0.0569(15) Uani 1 1 d . . . H54 H 0.7143 0.0580 0.4102 0.068 Uiso 1 1 calc R . . C55 C 0.7145(7) -0.0549(5) 0.5029(2) 0.073(2) Uani 1 1 d . . . H55 H 0.6906 -0.1057 0.5255 0.087 Uiso 1 1 calc R . . C56 C 0.7931(7) 0.0261(5) 0.5065(2) 0.074(2) Uani 1 1 d . . . H56 H 0.8349 0.0420 0.5315 0.088 Uiso 1 1 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 Gd1 0.02562(11) 0.02214(11) 0.02418(12) 0.00203(8) 0.00378(9) -0.00572(8) O1 0.0315(17) 0.0304(16) 0.0344(18) 0.0090(13) 0.0003(14) -0.0089(14) N1 0.0285(19) 0.0243(18) 0.0212(19) 0.0036(14) 0.0025(15) -0.0040(15) C1 0.030(2) 0.025(2) 0.026(2) 0.0019(17) 0.0048(19) -0.0070(18) C1A 0.059(4) 0.070(4) 0.062(4) -0.017(3) 0.009(3) -0.022(3) C1D 0.075(4) 0.038(3) 0.077(5) 0.005(3) 0.003(4) -0.027(3) C1C 0.049(3) 0.051(3) 0.051(4) 0.006(3) 0.006(3) -0.010(3) Gd2 0.02823(12) 0.02305(11) 0.02515(12) 0.00095(8) 0.00309(9) -0.00783(9) O2 0.0464(19) 0.0330(17) 0.0275(17) 0.0101(14) 0.0036(15) -0.0159(15) N2 0.0285(19) 0.0250(18) 0.029(2) 0.0032(15) 0.0036(16) -0.0068(15) C2 0.033(3) 0.040(3) 0.042(3) 0.007(2) 0.006(2) -0.014(2) Sr3 0.0402(2) 0.0248(2) 0.0267(2) 0.00255(16) 0.00542(18) -0.00739(18) C3 0.036(3) 0.052(3) 0.040(3) 0.001(2) -0.004(2) -0.014(2) N3 0.0277(19) 0.0204(17) 0.031(2) 0.0000(15) 0.0007(16) -0.0067(15) O3 0.0341(17) 0.0324(16) 0.0326(18) 0.0107(13) -0.0032(14) -0.0129(14) C4 0.038(3) 0.039(3) 0.033(3) 0.008(2) -0.006(2) -0.006(2) N4 0.033(2) 0.0227(17) 0.0233(19) 0.0023(14) 0.0001(16) -0.0064(15) O4 0.047(2) 0.0414(19) 0.048(2) 0.0214(17) -0.0090(17) -0.0098(16) N5 0.0277(19) 0.0291(19) 0.027(2) 0.0033(16) 0.0005(16) -0.0029(15) C5 0.031(2) 0.030(2) 0.021(2) 0.0033(18) 0.0010(18) -0.0077(19) O5 0.048(2) 0.0327(17) 0.0349(19) -0.0020(14) 0.0098(16) -0.0194(15) C6 0.038(3) 0.023(2) 0.026(2) -0.0018(18) 0.009(2) -0.0047(19) N6 0.036(2) 0.032(2) 0.026(2) 0.0052(16) 0.0006(17) -0.0141(17) O6 0.093(3) 0.0372(19) 0.043(2) -0.0161(16) 0.023(2) -0.033(2) C7 0.037(3) 0.026(2) 0.028(2) 0.0044(19) 0.001(2) -0.0083(19) C8 0.069(4) 0.054(3) 0.044(3) -0.004(3) 0.007(3) -0.032(3) O7 0.0367(18) 0.0311(16) 0.0343(18) -0.0042(13) 0.0072(14) -0.0101(14) C9 0.038(3) 0.030(2) 0.029(3) -0.0032(19) 0.003(2) -0.009(2) C10 0.062(4) 0.053(4) 0.063(4) 0.001(3) -0.002(3) -0.002(3) O8 0.057(2) 0.0388(19) 0.055(2) -0.0063(17) 0.0134(18) -0.0282(17) C11 0.062(4) 0.047(3) 0.040(3) -0.011(2) 0.018(3) -0.017(3) O9 0.0322(17) 0.0323(17) 0.040(2) -0.0035(14) 0.0061(15) 0.0020(14) C12 0.059(4) 0.067(4) 0.036(3) -0.004(3) 0.023(3) -0.027(3) O10 0.0320(18) 0.0423(19) 0.051(2) 0.0036(16) -0.0025(16) 0.0075(15) C13 0.048(3) 0.044(3) 0.031(3) 0.001(2) 0.009(2) -0.023(2) O11 0.0346(18) 0.0344(17) 0.0294(18) -0.0014(13) -0.0037(14) 0.0073(14) O12 0.0443(19) 0.0290(16) 0.0328(19) -0.0055(14) 0.0093(15) 0.0046(14) C14 0.027(2) 0.029(2) 0.033(3) 0.0023(19) 0.0022(19) -0.0080(18) C15 0.043(3) 0.028(2) 0.038(3) 0.000(2) 0.000(2) -0.008(2) O13 0.0311(17) 0.0312(16) 0.0325(18) 0.0077(13) 0.0016(14) -0.0069(13) N13 0.074(3) 0.035(2) 0.050(3) 0.006(2) 0.007(2) -0.024(2) C16 0.032(2) 0.029(2) 0.030(3) 0.0022(19) 0.004(2) -0.0071(19) N14 0.076(3) 0.043(3) 0.062(3) -0.006(2) 0.014(3) -0.025(2) O14 0.0409(18) 0.0259(16) 0.0370(19) 0.0091(14) 0.0097(15) -0.0072(14) C17 0.025(2) 0.028(2) 0.037(3) 0.0040(19) -0.001(2) -0.0059(18) O15 0.0352(18) 0.0380(17) 0.0276(17) 0.0076(14) 0.0033(14) -0.0106(14) C18 0.045(3) 0.051(3) 0.048(3) 0.001(3) -0.019(3) 0.003(3) O16 0.047(2) 0.057(2) 0.057(2) 0.032(2) -0.0131(19) -0.0167(18) C19 0.074(4) 0.062(4) 0.042(3) -0.011(3) -0.023(3) 0.009(3) O17 0.0428(19) 0.0291(16) 0.0377(19) -0.0052(14) 0.0084(15) -0.0161(14) O18 0.063(2) 0.0298(18) 0.066(3) -0.0150(17) 0.010(2) -0.0126(17) C1B 0.057(3) 0.041(3) 0.034(3) -0.011(2) -0.002(3) 0.004(2) O19 0.0423(18) 0.0304(16) 0.0315(18) -0.0071(13) 0.0130(15) -0.0160(14) C1E 0.039(3) 0.028(2) 0.026(2) 0.0012(18) 0.002(2) -0.007(2) C20 0.028(2) 0.029(2) 0.039(3) 0.006(2) 0.003(2) -0.0086(19) O20 0.060(2) 0.0360(18) 0.050(2) -0.0022(16) 0.0187(18) -0.0227(17) C21 0.031(2) 0.021(2) 0.031(3) 0.0017(18) 0.006(2) -0.0051(18) O21 0.0462(19) 0.0292(16) 0.0290(18) -0.0007(13) 0.0030(15) -0.0075(14) C22 0.028(2) 0.025(2) 0.028(2) 0.0012(18) 0.0054(18) -0.0071(18) O22 0.073(3) 0.0280(17) 0.037(2) -0.0022(15) 0.0143(18) -0.0094(17) C23 0.037(3) 0.043(3) 0.038(3) 0.010(2) 0.002(2) -0.019(2) O23 0.0368(19) 0.0423(19) 0.039(2) -0.0012(15) -0.0052(16) 0.0032(15) O24 0.046(2) 0.061(2) 0.066(3) 0.012(2) -0.015(2) 0.0051(19) C24 0.030(3) 0.064(4) 0.051(3) 0.013(3) -0.003(2) -0.017(3) O25 0.057(2) 0.060(2) 0.052(2) 0.0048(19) 0.0034(19) -0.0219(19) C25 0.037(3) 0.053(3) 0.036(3) 0.010(2) -0.010(2) -0.013(2) C26 0.037(3) 0.030(2) 0.023(2) 0.0021(18) -0.0023(19) -0.0087(19) O26 0.060(2) 0.0352(19) 0.069(3) -0.0108(18) 0.024(2) -0.0174(17) C27 0.037(3) 0.023(2) 0.023(2) -0.0015(17) 0.0043(19) -0.0062(19) O27 0.087(3) 0.044(2) 0.051(2) 0.0076(18) -0.013(2) -0.017(2) C28 0.039(3) 0.032(2) 0.028(3) 0.0042(19) -0.002(2) -0.011(2) O28 0.081(3) 0.045(2) 0.033(2) 0.0073(16) 0.0008(19) -0.0314(19) C29 0.029(2) 0.026(2) 0.030(2) -0.0001(18) -0.0004(19) -0.0013(18) O29 0.050(2) 0.046(2) 0.096(3) -0.010(2) -0.002(2) -0.0113(18) C30 0.039(3) 0.031(2) 0.040(3) -0.009(2) 0.003(2) -0.002(2) O30 0.072(3) 0.059(3) 0.071(3) -0.002(2) 0.002(2) -0.012(2) O31 0.067(3) 0.071(3) 0.129(5) -0.001(3) -0.015(3) -0.021(2) C31 0.036(3) 0.051(3) 0.032(3) -0.008(2) 0.013(2) -0.007(2) C32 0.030(2) 0.043(3) 0.035(3) 0.002(2) 0.003(2) -0.010(2) O32 0.072(3) 0.083(3) 0.074(3) -0.013(2) 0.006(2) 0.008(2) C33 0.026(2) 0.033(2) 0.027(2) 0.0075(19) -0.0010(18) -0.0067(19) O33 0.107(4) 0.102(4) 0.058(3) 0.028(3) -0.024(3) -0.056(3) C34 0.043(3) 0.027(2) 0.034(3) 0.000(2) -0.002(2) -0.007(2) O34 0.069(3) 0.122(5) 0.140(6) 0.063(4) -0.023(4) -0.018(3) C35 0.031(2) 0.028(2) 0.029(3) 0.0015(19) 0.000(2) -0.0086(19) C36 0.044(3) 0.032(2) 0.030(3) 0.000(2) 0.007(2) -0.019(2) C37 0.071(4) 0.054(3) 0.039(3) -0.015(3) -0.004(3) -0.017(3) C38 0.072(4) 0.088(5) 0.045(4) -0.013(3) -0.016(3) -0.021(4) C39 0.053(4) 0.075(4) 0.047(4) 0.001(3) -0.020(3) -0.002(3) C40 0.038(3) 0.046(3) 0.034(3) 0.010(2) -0.003(2) -0.015(2) C41 0.045(3) 0.026(2) 0.030(3) -0.0006(19) 0.012(2) -0.014(2) C42 0.027(2) 0.040(3) 0.047(3) 0.010(2) -0.001(2) -0.009(2) C43 0.103(6) 0.104(6) 0.114(7) 0.023(5) -0.052(6) -0.034(5) C44 0.102(6) 0.087(6) 0.098(6) 0.007(5) 0.008(5) -0.024(5) N45 0.077(3) 0.042(3) 0.044(3) 0.003(2) 0.004(2) -0.032(2) C46 0.062(4) 0.074(4) 0.071(5) 0.001(4) 0.018(3) -0.026(4) N47 0.089(4) 0.055(3) 0.066(4) 0.011(3) 0.000(3) -0.044(3) N48 0.066(3) 0.047(3) 0.066(3) -0.012(2) 0.027(3) 0.003(2) N49 0.053(3) 0.029(2) 0.046(3) -0.0023(19) -0.009(2) -0.0063(19) C50 0.038(3) 0.061(4) 0.044(3) 0.004(3) 0.007(2) -0.011(3) N51 0.042(3) 0.042(2) 0.050(3) 0.007(2) -0.001(2) 0.001(2) C52 0.070(5) 0.134(7) 0.051(4) 0.011(5) -0.017(4) -0.052(5) C48 0.065(4) 0.047(3) 0.068(4) -0.010(3) -0.003(3) -0.007(3) N53 0.045(3) 0.063(3) 0.111(5) 0.042(4) -0.020(3) -0.003(3) C54 0.081(4) 0.048(3) 0.044(3) 0.004(3) -0.001(3) -0.020(3) C55 0.121(6) 0.050(4) 0.052(4) 0.002(3) 0.027(4) -0.037(4) C56 0.131(6) 0.056(4) 0.043(4) 0.004(3) -0.005(4) -0.043(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Gd1 O11 2.400(3) . ? Gd1 O5 2.418(3) . ? Gd1 O1 2.440(3) . ? Gd1 O9 2.444(3) . ? Gd1 O3 2.448(3) . ? Gd1 O7 2.454(3) . ? Gd1 N3 2.520(4) . ? Gd1 N2 2.522(3) . ? Gd1 N1 2.525(3) . ? O1 C6 1.270(5) . ? N1 C5 1.333(5) . ? N1 C1 1.337(5) . ? C1 C2 1.378(6) . ? C1 C6 1.509(6) . ? C1A N51 1.324(7) . ? C1A C52 1.331(9) . ? C1A H1A 0.9300 . ? C1D C50 1.345(8) . ? C1D N48 1.356(7) . ? C1D H1D 0.9300 . ? C1C N48 1.264(7) . ? C1C N49 1.299(7) . ? C1C H1C 0.9300 . ? Gd2 O23 2.423(3) . ? Gd2 O15 2.425(3) . ? Gd2 O13 2.429(3) . ? Gd2 O21 2.440(3) . ? Gd2 O19 2.452(3) . ? Gd2 O17 2.465(3) . ? Gd2 N6 2.499(4) . ? Gd2 N4 2.508(3) . ? Gd2 N5 2.521(3) . ? O2 C6 1.238(5) . ? O2 Sr3 2.596(3) . ? N2 C9 1.337(6) . ? N2 C14 1.338(5) . ? C2 C3 1.390(6) . ? C2 H2 0.9300 . ? Sr3 O22 2.524(3) 1_565 ? Sr3 O28 2.566(3) . ? Sr3 O29 2.605(4) . ? Sr3 O26 2.606(3) . ? Sr3 O14 2.610(3) . ? Sr3 O25 2.630(3) . ? Sr3 O27 2.681(4) . ? Sr3 C41 3.380(4) 1_565 ? Sr3 C27 3.385(4) . ? Sr3 H25A 2.9281 . ? Sr3 H25B 2.8782 . ? Sr3 H27B 2.8765 . ? C3 C4 1.366(6) . ? C3 H3 0.9300 . ? N3 C1E 1.337(5) . ? N3 C17 1.338(5) . ? O3 C7 1.271(5) . ? C4 C5 1.372(6) . ? C4 H4 0.9300 . ? N4 C26 1.335(5) . ? N4 C22 1.343(5) . ? O4 C7 1.227(5) . ? N5 C29 1.325(5) . ? N5 C33 1.340(5) . ? C5 C7 1.518(5) . ? O5 C15 1.262(5) . ? N6 C36 1.330(6) . ? N6 C40 1.333(6) . ? O6 C15 1.238(6) . ? C8 N45 1.328(7) . ? C8 N47 1.328(6) . ? C8 H8 0.9300 . ? O7 C16 1.274(5) . ? C9 C11 1.385(6) . ? C9 C15 1.499(6) . ? C10 C46 1.331(7) . ? C10 N45 1.333(7) . ? C10 H10 0.9300 . ? O8 C16 1.220(5) . ? C11 C12 1.382(7) . ? C11 H11 0.9300 . ? O9 C20 1.268(5) . ? C12 C13 1.382(7) . ? C12 H12 0.9300 . ? O10 C20 1.236(5) . ? C13 C14 1.377(6) . ? C13 H13 0.9300 . ? O11 C21 1.268(5) . ? O12 C21 1.240(5) . ? C14 C16 1.509(6) . ? O13 C27 1.259(5) . ? N13 C54 1.309(7) . ? N13 C56 1.344(7) . ? N13 H13A 0.8600 . ? N14 C54 1.322(6) . ? N14 C55 1.333(7) . ? N14 H14 0.8600 . ? O14 C27 1.248(5) . ? C17 C18 1.391(7) . ? C17 C20 1.502(6) . ? O15 C28 1.248(5) . ? C18 C19 1.364(8) . ? C18 H18 0.9300 . ? O16 C28 1.245(5) . ? C19 C1B 1.375(7) . ? C19 H19 0.9300 . ? O17 C34 1.261(5) . ? O18 C34 1.243(5) . ? C1B C1E 1.372(6) . ? C1B H1B 0.9300 . ? O19 C35 1.260(5) . ? C1E C21 1.511(6) . ? O20 C35 1.240(5) . ? O21 C41 1.271(5) . ? C22 C23 1.380(6) . ? C22 C27 1.507(6) . ? O22 C41 1.240(5) . ? O22 Sr3 2.524(3) 1_545 ? C23 C24 1.381(6) . ? C23 H23 0.9300 . ? O23 C42 1.265(6) . ? O24 C42 1.244(5) . ? C24 C25 1.374(6) . ? C24 H24 0.9300 . ? O25 H25A 0.8500 . ? O25 H25B 0.8500 . ? C25 C26 1.370(6) . ? C25 H25 0.9300 . ? C26 C28 1.521(6) . ? O26 H26A 0.8499 . ? O26 H26B 0.8500 . ? O27 H27A 0.8499 . ? O27 H27B 0.8501 . ? O28 H28B 0.8500 . ? O28 H28A 0.8500 . ? C29 C30 1.379(6) . ? C29 C34 1.516(6) . ? O29 H29A 0.8499 . ? O29 H29B 0.8500 . ? C30 C31 1.382(6) . ? C30 H30 0.9300 . ? O30 H30A 0.8500 . ? O30 H30B 0.8501 . ? O31 H31A 0.8500 . ? O31 H31B 0.8500 . ? C31 C32 1.356(7) . ? C31 H31 0.9300 . ? C32 C33 1.380(6) . ? C32 H32 0.9300 . ? O32 H32A 0.8500 . ? O32 H32B 0.8498 . ? C33 C35 1.507(6) . ? O33 H33A 0.8501 . ? O33 H33B 0.8500 . ? O34 C43 1.360(7) . ? O34 H34 0.8200 . ? C36 C37 1.378(7) . ? C36 C41 1.512(7) . ? C37 C38 1.379(8) . ? C37 H37 0.9300 . ? C38 C39 1.367(8) . ? C38 H38 0.9300 . ? C39 C40 1.382(7) . ? C39 H39 0.9300 . ? C40 C42 1.498(7) . ? C41 Sr3 3.380(4) 1_545 ? C43 C44 1.488(9) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? N45 H45 0.8600 . ? C46 N47 1.390(8) . ? C46 H46 0.9300 . ? N47 H47 0.8600 . ? N48 H48A 0.8600 . ? N49 C50 1.346(6) . ? N49 H49 0.8600 . ? C50 H50 0.9300 . ? N51 C48 1.283(7) . ? N51 H51 0.8600 . ? C52 N53 1.342(9) . ? C52 H52 0.9300 . ? C48 N53 1.293(7) . ? C48 H48 0.9300 . ? N53 H53 0.8600 . ? C54 H54 0.9300 . ? C55 C56 1.330(8) . ? C55 H55 0.9300 . ? C56 H56 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O11 Gd1 O5 147.97(11) . . ? O11 Gd1 O1 85.62(10) . . ? O5 Gd1 O1 79.75(10) . . ? O11 Gd1 O9 127.17(11) . . ? O5 Gd1 O9 78.24(11) . . ? O1 Gd1 O9 80.18(10) . . ? O11 Gd1 O3 76.44(10) . . ? O5 Gd1 O3 89.95(11) . . ? O1 Gd1 O3 127.16(9) . . ? O9 Gd1 O3 148.09(10) . . ? O11 Gd1 O7 77.95(10) . . ? O5 Gd1 O7 127.38(10) . . ? O1 Gd1 O7 147.06(10) . . ? O9 Gd1 O7 87.27(10) . . ? O3 Gd1 O7 76.49(10) . . ? O11 Gd1 N3 64.40(10) . . ? O5 Gd1 N3 134.09(10) . . ? O1 Gd1 N3 70.87(10) . . ? O9 Gd1 N3 62.84(11) . . ? O3 Gd1 N3 135.93(10) . . ? O7 Gd1 N3 76.29(10) . . ? O11 Gd1 N2 134.22(10) . . ? O5 Gd1 N2 64.24(10) . . ? O1 Gd1 N2 140.08(11) . . ? O9 Gd1 N2 76.29(10) . . ? O3 Gd1 N2 71.89(10) . . ? O7 Gd1 N2 63.21(11) . . ? N3 Gd1 N2 123.00(11) . . ? O11 Gd1 N1 73.69(11) . . ? O5 Gd1 N1 74.28(11) . . ? O1 Gd1 N1 63.84(10) . . ? O9 Gd1 N1 137.69(10) . . ? O3 Gd1 N1 63.48(9) . . ? O7 Gd1 N1 135.04(10) . . ? N3 Gd1 N1 119.30(11) . . ? N2 Gd1 N1 117.69(11) . . ? C6 O1 Gd1 125.3(2) . . ? C5 N1 C1 118.9(4) . . ? C5 N1 Gd1 121.0(2) . . ? C1 N1 Gd1 120.1(3) . . ? N1 C1 C2 122.1(4) . . ? N1 C1 C6 114.7(4) . . ? C2 C1 C6 123.1(4) . . ? N51 C1A C52 107.8(6) . . ? N51 C1A H1A 126.1 . . ? C52 C1A H1A 126.1 . . ? C50 C1D N48 106.0(5) . . ? C50 C1D H1D 127.0 . . ? N48 C1D H1D 127.0 . . ? N48 C1C N49 109.0(5) . . ? N48 C1C H1C 125.5 . . ? N49 C1C H1C 125.5 . . ? O23 Gd2 O15 148.65(11) . . ? O23 Gd2 O13 74.53(10) . . ? O15 Gd2 O13 127.79(10) . . ? O23 Gd2 O21 128.57(11) . . ? O15 Gd2 O21 77.19(10) . . ? O13 Gd2 O21 92.05(10) . . ? O23 Gd2 O19 91.83(11) . . ? O15 Gd2 O19 77.33(10) . . ? O13 Gd2 O19 148.79(10) . . ? O21 Gd2 O19 74.47(10) . . ? O23 Gd2 O17 75.08(11) . . ? O15 Gd2 O17 88.05(10) . . ? O13 Gd2 O17 77.14(10) . . ? O21 Gd2 O17 150.78(10) . . ? O19 Gd2 O17 127.05(10) . . ? O23 Gd2 N6 64.48(12) . . ? O15 Gd2 N6 136.69(11) . . ? O13 Gd2 N6 74.42(10) . . ? O21 Gd2 N6 64.09(11) . . ? O19 Gd2 N6 74.37(10) . . ? O17 Gd2 N6 135.24(11) . . ? O23 Gd2 N4 133.40(11) . . ? O15 Gd2 N4 63.98(10) . . ? O13 Gd2 N4 63.89(10) . . ? O21 Gd2 N4 74.86(11) . . ? O19 Gd2 N4 134.76(10) . . ? O17 Gd2 N4 76.01(11) . . ? N6 Gd2 N4 119.13(11) . . ? O23 Gd2 N5 71.64(11) . . ? O15 Gd2 N5 77.23(10) . . ? O13 Gd2 N5 133.17(11) . . ? O21 Gd2 N5 134.52(10) . . ? O19 Gd2 N5 63.59(11) . . ? O17 Gd2 N5 63.58(10) . . ? N6 Gd2 N5 116.68(11) . . ? N4 Gd2 N5 124.16(11) . . ? C6 O2 Sr3 127.8(3) . . ? C9 N2 C14 119.6(4) . . ? C9 N2 Gd1 119.2(3) . . ? C14 N2 Gd1 121.0(3) . . ? C1 C2 C3 118.3(4) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? O22 Sr3 O28 138.43(11) 1_565 . ? O22 Sr3 O2 72.95(10) 1_565 . ? O28 Sr3 O2 148.49(10) . . ? O22 Sr3 O29 113.21(12) 1_565 . ? O28 Sr3 O29 83.04(12) . . ? O2 Sr3 O29 85.30(11) . . ? O22 Sr3 O26 73.45(11) 1_565 . ? O28 Sr3 O26 77.65(12) . . ? O2 Sr3 O26 124.93(11) . . ? O29 Sr3 O26 69.79(12) . . ? O22 Sr3 O14 144.86(10) 1_565 . ? O28 Sr3 O14 74.70(10) . . ? O2 Sr3 O14 74.07(9) . . ? O29 Sr3 O14 75.52(11) . . ? O26 Sr3 O14 137.66(9) . . ? O22 Sr3 O25 83.26(11) 1_565 . ? O28 Sr3 O25 105.80(12) . . ? O2 Sr3 O25 69.14(11) . . ? O29 Sr3 O25 144.45(12) . . ? O26 Sr3 O25 145.36(11) . . ? O14 Sr3 O25 73.97(10) . . ? O22 Sr3 O27 71.97(11) 1_565 . ? O28 Sr3 O27 72.81(11) . . ? O2 Sr3 O27 129.51(10) . . ? O29 Sr3 O27 142.22(13) . . ? O26 Sr3 O27 76.83(12) . . ? O14 Sr3 O27 123.03(11) . . ? O25 Sr3 O27 71.69(12) . . ? O22 Sr3 C41 17.67(11) 1_565 1_565 ? O28 Sr3 C41 121.93(11) . 1_565 ? O2 Sr3 C41 89.56(10) . 1_565 ? O29 Sr3 C41 109.80(12) . 1_565 ? O26 Sr3 C41 57.47(10) . 1_565 ? O14 Sr3 C41 162.53(10) . 1_565 ? O25 Sr3 C41 94.77(11) . 1_565 ? O27 Sr3 C41 63.24(11) . 1_565 ? O22 Sr3 C27 163.19(10) 1_565 . ? O28 Sr3 C27 58.06(11) . . ? O2 Sr3 C27 90.45(9) . . ? O29 Sr3 C27 66.77(11) . . ? O26 Sr3 C27 119.98(10) . . ? O14 Sr3 C27 18.94(9) . . ? O25 Sr3 C27 88.45(11) . . ? O27 Sr3 C27 119.12(11) . . ? C41 Sr3 C27 176.56(11) 1_565 . ? O22 Sr3 H25A 89.4 1_565 . ? O28 Sr3 H25A 91.1 . . ? O2 Sr3 H25A 85.6 . . ? O29 Sr3 H25A 151.8 . . ? O26 Sr3 H25A 135.8 . . ? O14 Sr3 H25A 76.3 . . ? O25 Sr3 H25A 16.5 . . ? O27 Sr3 H25A 59.1 . . ? C41 Sr3 H25A 96.8 1_565 . ? C27 Sr3 H25A 86.6 . . ? O22 Sr3 H25B 69.0 1_565 . ? O28 Sr3 H25B 122.5 . . ? O2 Sr3 H25B 57.1 . . ? O29 Sr3 H25B 140.8 . . ? O26 Sr3 H25B 139.2 . . ? O14 Sr3 H25B 83.1 . . ? O25 Sr3 H25B 17.0 . . ? O27 Sr3 H25B 76.9 . . ? C41 Sr3 H25B 82.9 1_565 . ? C27 Sr3 H25B 100.0 . . ? H25A Sr3 H25B 31.7 . . ? O22 Sr3 H27B 88.7 1_565 . ? O28 Sr3 H27B 56.0 . . ? O2 Sr3 H27B 142.5 . . ? O29 Sr3 H27B 132.2 . . ? O26 Sr3 H27B 77.6 . . ? O14 Sr3 H27B 110.9 . . ? O25 Sr3 H27B 76.5 . . ? O27 Sr3 H27B 17.1 . . ? C41 Sr3 H27B 78.4 1_565 . ? C27 Sr3 H27B 103.6 . . ? H25A Sr3 H27B 61.2 . . ? H25B Sr3 H27B 86.0 . . ? C4 C3 C2 119.3(4) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C1E N3 C17 119.2(4) . . ? C1E N3 Gd1 119.2(3) . . ? C17 N3 Gd1 121.4(3) . . ? C7 O3 Gd1 125.6(2) . . ? C3 C4 C5 119.0(4) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? C26 N4 C22 119.1(4) . . ? C26 N4 Gd2 120.3(3) . . ? C22 N4 Gd2 120.5(3) . . ? C29 N5 C33 119.5(4) . . ? C29 N5 Gd2 120.2(3) . . ? C33 N5 Gd2 120.2(3) . . ? N1 C5 C4 122.3(4) . . ? N1 C5 C7 114.3(4) . . ? C4 C5 C7 123.4(4) . . ? C15 O5 Gd1 125.0(3) . . ? O2 C6 O1 125.8(4) . . ? O2 C6 C1 118.3(4) . . ? O1 C6 C1 115.9(3) . . ? C36 N6 C40 119.7(4) . . ? C36 N6 Gd2 120.5(3) . . ? C40 N6 Gd2 119.7(3) . . ? O4 C7 O3 125.6(4) . . ? O4 C7 C5 118.7(4) . . ? O3 C7 C5 115.6(4) . . ? N45 C8 N47 107.8(5) . . ? N45 C8 H8 126.1 . . ? N47 C8 H8 126.1 . . ? C16 O7 Gd1 125.8(3) . . ? N2 C9 C11 121.2(4) . . ? N2 C9 C15 114.8(4) . . ? C11 C9 C15 124.0(4) . . ? C46 C10 N45 108.0(6) . . ? C46 C10 H10 126.0 . . ? N45 C10 H10 126.0 . . ? C12 C11 C9 119.5(5) . . ? C12 C11 H11 120.3 . . ? C9 C11 H11 120.3 . . ? C20 O9 Gd1 126.2(3) . . ? C13 C12 C11 118.5(5) . . ? C13 C12 H12 120.7 . . ? C11 C12 H12 120.7 . . ? C14 C13 C12 119.3(4) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C21 O11 Gd1 125.5(3) . . ? N2 C14 C13 121.8(4) . . ? N2 C14 C16 114.6(4) . . ? C13 C14 C16 123.6(4) . . ? O6 C15 O5 126.1(4) . . ? O6 C15 C9 117.2(4) . . ? O5 C15 C9 116.7(4) . . ? C27 O13 Gd2 125.2(2) . . ? C54 N13 C56 109.4(5) . . ? C54 N13 H13A 125.3 . . ? C56 N13 H13A 125.3 . . ? O8 C16 O7 125.5(4) . . ? O8 C16 C14 119.3(4) . . ? O7 C16 C14 115.2(4) . . ? C54 N14 C55 108.0(5) . . ? C54 N14 H14 126.0 . . ? C55 N14 H14 126.0 . . ? C27 O14 Sr3 118.3(3) . . ? N3 C17 C18 121.1(4) . . ? N3 C17 C20 114.0(4) . . ? C18 C17 C20 124.9(4) . . ? C28 O15 Gd2 125.0(3) . . ? C19 C18 C17 118.9(5) . . ? C19 C18 H18 120.6 . . ? C17 C18 H18 120.6 . . ? C18 C19 C1B 120.2(5) . . ? C18 C19 H19 119.9 . . ? C1B C19 H19 119.9 . . ? C34 O17 Gd2 122.7(3) . . ? C1E C1B C19 118.1(5) . . ? C1E C1B H1B 121.0 . . ? C19 C1B H1B 121.0 . . ? C35 O19 Gd2 125.3(3) . . ? N3 C1E C1B 122.6(4) . . ? N3 C1E C21 114.4(4) . . ? C1B C1E C21 123.0(4) . . ? O10 C20 O9 126.1(5) . . ? O10 C20 C17 118.5(4) . . ? O9 C20 C17 115.3(4) . . ? O12 C21 O11 125.8(4) . . ? O12 C21 C1E 118.0(4) . . ? O11 C21 C1E 116.1(4) . . ? C41 O21 Gd2 124.7(3) . . ? N4 C22 C23 121.4(4) . . ? N4 C22 C27 113.8(3) . . ? C23 C22 C27 124.8(4) . . ? C41 O22 Sr3 124.1(3) . 1_545 ? C22 C23 C24 118.9(4) . . ? C22 C23 H23 120.5 . . ? C24 C23 H23 120.5 . . ? C42 O23 Gd2 123.9(3) . . ? C25 C24 C23 119.4(4) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? Sr3 O25 H25A 102.0 . . ? Sr3 O25 H25B 98.3 . . ? H25A O25 H25B 138.3 . . ? C26 C25 C24 118.7(4) . . ? C26 C25 H25 120.7 . . ? C24 C25 H25 120.7 . . ? N4 C26 C25 122.4(4) . . ? N4 C26 C28 113.6(4) . . ? C25 C26 C28 123.9(4) . . ? Sr3 O26 H26A 120.0 . . ? Sr3 O26 H26B 111.0 . . ? H26A O26 H26B 127.2 . . ? O14 C27 O13 125.3(4) . . ? O14 C27 C22 118.2(4) . . ? O13 C27 C22 116.5(3) . . ? O14 C27 Sr3 42.7(2) . . ? O13 C27 Sr3 102.9(3) . . ? C22 C27 Sr3 123.2(3) . . ? Sr3 O27 H27A 116.5 . . ? Sr3 O27 H27B 94.6 . . ? H27A O27 H27B 124.9 . . ? O16 C28 O15 126.3(4) . . ? O16 C28 C26 117.3(4) . . ? O15 C28 C26 116.5(4) . . ? Sr3 O28 H28B 128.9 . . ? Sr3 O28 H28A 121.8 . . ? H28B O28 H28A 107.7 . . ? N5 C29 C30 122.0(4) . . ? N5 C29 C34 114.5(4) . . ? C30 C29 C34 123.6(4) . . ? Sr3 O29 H29A 115.5 . . ? Sr3 O29 H29B 135.7 . . ? H29A O29 H29B 107.7 . . ? C29 C30 C31 118.8(4) . . ? C29 C30 H30 120.6 . . ? C31 C30 H30 120.6 . . ? H30A O30 H30B 107.7 . . ? H31A O31 H31B 114.1 . . ? C32 C31 C30 118.8(4) . . ? C32 C31 H31 120.6 . . ? C30 C31 H31 120.6 . . ? C31 C32 C33 120.2(4) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.9 . . ? H32A O32 H32B 107.7 . . ? N5 C33 C32 120.7(4) . . ? N5 C33 C35 114.9(4) . . ? C32 C33 C35 124.4(4) . . ? H33A O33 H33B 107.7 . . ? O18 C34 O17 126.4(4) . . ? O18 C34 C29 117.6(4) . . ? O17 C34 C29 116.0(4) . . ? C43 O34 H34 109.5 . . ? O20 C35 O19 126.2(4) . . ? O20 C35 C33 118.1(4) . . ? O19 C35 C33 115.7(4) . . ? N6 C36 C37 121.9(5) . . ? N6 C36 C41 114.8(4) . . ? C37 C36 C41 123.3(5) . . ? C36 C37 C38 118.5(5) . . ? C36 C37 H37 120.7 . . ? C38 C37 H37 120.7 . . ? C39 C38 C37 119.4(5) . . ? C39 C38 H38 120.3 . . ? C37 C38 H38 120.3 . . ? C38 C39 C40 119.3(5) . . ? C38 C39 H39 120.4 . . ? C40 C39 H39 120.4 . . ? N6 C40 C39 121.2(5) . . ? N6 C40 C42 114.8(4) . . ? C39 C40 C42 124.0(5) . . ? O22 C41 O21 125.7(5) . . ? O22 C41 C36 118.6(4) . . ? O21 C41 C36 115.6(4) . . ? O22 C41 Sr3 38.2(2) . 1_545 ? O21 C41 Sr3 104.4(3) . 1_545 ? C36 C41 Sr3 126.6(3) . 1_545 ? O24 C42 O23 125.5(5) . . ? O24 C42 C40 118.1(5) . . ? O23 C42 C40 116.4(4) . . ? O34 C43 C44 113.8(6) . . ? O34 C43 H43A 108.8 . . ? C44 C43 H43A 108.8 . . ? O34 C43 H43B 108.8 . . ? C44 C43 H43B 108.8 . . ? H43A C43 H43B 107.7 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C8 N45 C10 109.6(5) . . ? C8 N45 H45 125.2 . . ? C10 N45 H45 125.2 . . ? C10 C46 N47 106.7(5) . . ? C10 C46 H46 126.7 . . ? N47 C46 H46 126.7 . . ? C8 N47 C46 107.6(5) . . ? C8 N47 H47 126.2 . . ? C46 N47 H47 126.2 . . ? C1C N48 C1D 109.8(5) . . ? C1C N48 H48A 125.1 . . ? C1D N48 H48A 125.1 . . ? C1C N49 C50 109.4(4) . . ? C1C N49 H49 125.3 . . ? C50 N49 H49 125.3 . . ? C1D C50 N49 105.8(5) . . ? C1D C50 H50 127.1 . . ? N49 C50 H50 127.1 . . ? C48 N51 C1A 108.2(5) . . ? C48 N51 H51 125.9 . . ? C1A N51 H51 125.9 . . ? C1A C52 N53 106.2(6) . . ? C1A C52 H52 126.9 . . ? N53 C52 H52 126.9 . . ? N51 C48 N53 109.9(6) . . ? N51 C48 H48 125.1 . . ? N53 C48 H48 125.1 . . ? C48 N53 C52 108.0(5) . . ? C48 N53 H53 126.0 . . ? C52 N53 H53 126.0 . . ? N13 C54 N14 107.9(5) . . ? N13 C54 H54 126.1 . . ? N14 C54 H54 126.1 . . ? C56 C55 N14 108.5(5) . . ? C56 C55 H55 125.8 . . ? N14 C55 H55 125.8 . . ? C55 C56 N13 106.2(6) . . ? C55 C56 H56 126.9 . . ? N13 C56 H56 126.9 . . ? 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 O11 Gd1 O1 C6 73.6(3) . . . . ? O5 Gd1 O1 C6 -77.8(3) . . . . ? O9 Gd1 O1 C6 -157.5(4) . . . . ? O3 Gd1 O1 C6 4.3(4) . . . . ? O7 Gd1 O1 C6 133.4(3) . . . . ? N3 Gd1 O1 C6 138.0(4) . . . . ? N2 Gd1 O1 C6 -103.1(3) . . . . ? N1 Gd1 O1 C6 -0.4(3) . . . . ? O11 Gd1 N1 C5 84.4(3) . . . . ? O5 Gd1 N1 C5 -96.3(3) . . . . ? O1 Gd1 N1 C5 177.5(4) . . . . ? O9 Gd1 N1 C5 -147.8(3) . . . . ? O3 Gd1 N1 C5 1.7(3) . . . . ? O7 Gd1 N1 C5 31.3(4) . . . . ? N3 Gd1 N1 C5 131.5(3) . . . . ? N2 Gd1 N1 C5 -47.5(3) . . . . ? O11 Gd1 N1 C1 -95.3(3) . . . . ? O5 Gd1 N1 C1 83.9(3) . . . . ? O1 Gd1 N1 C1 -2.2(3) . . . . ? O9 Gd1 N1 C1 32.5(4) . . . . ? O3 Gd1 N1 C1 -178.0(3) . . . . ? O7 Gd1 N1 C1 -148.4(3) . . . . ? N3 Gd1 N1 C1 -48.2(3) . . . . ? N2 Gd1 N1 C1 132.8(3) . . . . ? C5 N1 C1 C2 1.6(7) . . . . ? Gd1 N1 C1 C2 -178.7(3) . . . . ? C5 N1 C1 C6 -175.6(4) . . . . ? Gd1 N1 C1 C6 4.1(5) . . . . ? O11 Gd1 N2 C9 -144.8(3) . . . . ? O5 Gd1 N2 C9 2.8(3) . . . . ? O1 Gd1 N2 C9 30.6(4) . . . . ? O9 Gd1 N2 C9 86.2(3) . . . . ? O3 Gd1 N2 C9 -96.2(3) . . . . ? O7 Gd1 N2 C9 -179.9(3) . . . . ? N3 Gd1 N2 C9 130.2(3) . . . . ? N1 Gd1 N2 C9 -50.9(3) . . . . ? O11 Gd1 N2 C14 30.4(4) . . . . ? O5 Gd1 N2 C14 177.9(3) . . . . ? O1 Gd1 N2 C14 -154.3(3) . . . . ? O9 Gd1 N2 C14 -98.7(3) . . . . ? O3 Gd1 N2 C14 78.9(3) . . . . ? O7 Gd1 N2 C14 -4.8(3) . . . . ? N3 Gd1 N2 C14 -54.6(3) . . . . ? N1 Gd1 N2 C14 124.3(3) . . . . ? N1 C1 C2 C3 -0.4(7) . . . . ? C6 C1 C2 C3 176.6(4) . . . . ? C6 O2 Sr3 O22 28.7(4) . . . 1_565 ? C6 O2 Sr3 O28 -146.8(3) . . . . ? C6 O2 Sr3 O29 144.7(4) . . . . ? C6 O2 Sr3 O26 83.4(4) . . . . ? C6 O2 Sr3 O14 -139.0(4) . . . . ? C6 O2 Sr3 O25 -60.5(4) . . . . ? C6 O2 Sr3 O27 -19.0(4) . . . . ? C6 O2 Sr3 C41 34.8(4) . . . 1_565 ? C6 O2 Sr3 C27 -148.6(4) . . . . ? C1 C2 C3 C4 -2.2(8) . . . . ? O11 Gd1 N3 C1E 5.4(3) . . . . ? O5 Gd1 N3 C1E -142.2(3) . . . . ? O1 Gd1 N3 C1E -89.0(3) . . . . ? O9 Gd1 N3 C1E -177.5(3) . . . . ? O3 Gd1 N3 C1E 35.1(3) . . . . ? O7 Gd1 N3 C1E 88.4(3) . . . . ? N2 Gd1 N3 C1E 133.1(3) . . . . ? N1 Gd1 N3 C1E -45.9(3) . . . . ? O11 Gd1 N3 C17 179.6(3) . . . . ? O5 Gd1 N3 C17 31.9(3) . . . . ? O1 Gd1 N3 C17 85.2(3) . . . . ? O9 Gd1 N3 C17 -3.4(3) . . . . ? O3 Gd1 N3 C17 -150.7(3) . . . . ? O7 Gd1 N3 C17 -97.4(3) . . . . ? N2 Gd1 N3 C17 -52.8(3) . . . . ? N1 Gd1 N3 C17 128.3(3) . . . . ? O11 Gd1 O3 C7 -79.1(4) . . . . ? O5 Gd1 O3 C7 71.7(4) . . . . ? O1 Gd1 O3 C7 -5.4(4) . . . . ? O9 Gd1 O3 C7 138.9(3) . . . . ? O7 Gd1 O3 C7 -159.7(4) . . . . ? N3 Gd1 O3 C7 -106.5(4) . . . . ? N2 Gd1 O3 C7 134.5(4) . . . . ? N1 Gd1 O3 C7 -0.8(3) . . . . ? C2 C3 C4 C5 3.6(8) . . . . ? O23 Gd2 N4 C26 152.9(3) . . . . ? O15 Gd2 N4 C26 5.1(3) . . . . ? O13 Gd2 N4 C26 -177.8(4) . . . . ? O21 Gd2 N4 C26 -77.8(3) . . . . ? O19 Gd2 N4 C26 -29.0(4) . . . . ? O17 Gd2 N4 C26 99.9(3) . . . . ? N6 Gd2 N4 C26 -125.8(3) . . . . ? N5 Gd2 N4 C26 56.2(3) . . . . ? O23 Gd2 N4 C22 -29.5(4) . . . . ? O15 Gd2 N4 C22 -177.3(4) . . . . ? O13 Gd2 N4 C22 -0.2(3) . . . . ? O21 Gd2 N4 C22 99.8(3) . . . . ? O19 Gd2 N4 C22 148.6(3) . . . . ? O17 Gd2 N4 C22 -82.6(3) . . . . ? N6 Gd2 N4 C22 51.8(3) . . . . ? N5 Gd2 N4 C22 -126.2(3) . . . . ? O23 Gd2 N5 C29 -73.2(3) . . . . ? O15 Gd2 N5 C29 103.1(3) . . . . ? O13 Gd2 N5 C29 -27.3(4) . . . . ? O21 Gd2 N5 C29 160.3(3) . . . . ? O19 Gd2 N5 C29 -174.9(3) . . . . ? O17 Gd2 N5 C29 8.9(3) . . . . ? N6 Gd2 N5 C29 -120.7(3) . . . . ? N4 Gd2 N5 C29 57.3(3) . . . . ? O23 Gd2 N5 C33 103.7(3) . . . . ? O15 Gd2 N5 C33 -80.0(3) . . . . ? O13 Gd2 N5 C33 149.6(3) . . . . ? O21 Gd2 N5 C33 -22.8(4) . . . . ? O19 Gd2 N5 C33 2.0(3) . . . . ? O17 Gd2 N5 C33 -174.2(3) . . . . ? N6 Gd2 N5 C33 56.2(3) . . . . ? N4 Gd2 N5 C33 -125.8(3) . . . . ? C1 N1 C5 C4 -0.1(6) . . . . ? Gd1 N1 C5 C4 -179.9(3) . . . . ? C1 N1 C5 C7 177.4(4) . . . . ? Gd1 N1 C5 C7 -2.3(5) . . . . ? C3 C4 C5 N1 -2.5(7) . . . . ? C3 C4 C5 C7 -179.8(4) . . . . ? O11 Gd1 O5 C15 132.7(3) . . . . ? O1 Gd1 O5 C15 -163.1(4) . . . . ? O9 Gd1 O5 C15 -81.2(4) . . . . ? O3 Gd1 O5 C15 69.0(4) . . . . ? O7 Gd1 O5 C15 -3.9(4) . . . . ? N3 Gd1 O5 C15 -112.8(4) . . . . ? N2 Gd1 O5 C15 -0.9(3) . . . . ? N1 Gd1 O5 C15 131.4(4) . . . . ? Sr3 O2 C6 O1 62.9(6) . . . . ? Sr3 O2 C6 C1 -117.0(4) . . . . ? Gd1 O1 C6 O2 -177.4(3) . . . . ? Gd1 O1 C6 C1 2.5(5) . . . . ? N1 C1 C6 O2 175.7(4) . . . . ? C2 C1 C6 O2 -1.5(7) . . . . ? N1 C1 C6 O1 -4.2(6) . . . . ? C2 C1 C6 O1 178.6(4) . . . . ? O23 Gd2 N6 C36 -175.1(3) . . . . ? O15 Gd2 N6 C36 -24.2(4) . . . . ? O13 Gd2 N6 C36 104.9(3) . . . . ? O21 Gd2 N6 C36 4.8(3) . . . . ? O19 Gd2 N6 C36 -75.3(3) . . . . ? O17 Gd2 N6 C36 157.4(3) . . . . ? N4 Gd2 N6 C36 57.7(3) . . . . ? N5 Gd2 N6 C36 -124.2(3) . . . . ? O23 Gd2 N6 C40 0.9(3) . . . . ? O15 Gd2 N6 C40 151.7(3) . . . . ? O13 Gd2 N6 C40 -79.1(3) . . . . ? O21 Gd2 N6 C40 -179.3(3) . . . . ? O19 Gd2 N6 C40 100.7(3) . . . . ? O17 Gd2 N6 C40 -26.6(4) . . . . ? N4 Gd2 N6 C40 -126.4(3) . . . . ? N5 Gd2 N6 C40 51.8(3) . . . . ? Gd1 O3 C7 O4 176.8(4) . . . . ? Gd1 O3 C7 C5 -0.1(6) . . . . ? N1 C5 C7 O4 -175.5(4) . . . . ? C4 C5 C7 O4 2.0(7) . . . . ? N1 C5 C7 O3 1.6(6) . . . . ? C4 C5 C7 O3 179.1(4) . . . . ? O11 Gd1 O7 C16 -152.5(3) . . . . ? O5 Gd1 O7 C16 5.6(4) . . . . ? O1 Gd1 O7 C16 145.8(3) . . . . ? O9 Gd1 O7 C16 78.6(3) . . . . ? O3 Gd1 O7 C16 -73.7(3) . . . . ? N3 Gd1 O7 C16 141.3(3) . . . . ? N2 Gd1 O7 C16 2.6(3) . . . . ? N1 Gd1 O7 C16 -100.8(3) . . . . ? C14 N2 C9 C11 0.8(7) . . . . ? Gd1 N2 C9 C11 176.0(4) . . . . ? C14 N2 C9 C15 -179.4(4) . . . . ? Gd1 N2 C9 C15 -4.2(5) . . . . ? N2 C9 C11 C12 0.2(8) . . . . ? C15 C9 C11 C12 -179.6(5) . . . . ? O11 Gd1 O9 C20 8.0(4) . . . . ? O5 Gd1 O9 C20 -150.2(3) . . . . ? O1 Gd1 O9 C20 -68.8(3) . . . . ? O3 Gd1 O9 C20 139.4(3) . . . . ? O7 Gd1 O9 C20 80.7(3) . . . . ? N3 Gd1 O9 C20 4.7(3) . . . . ? N2 Gd1 O9 C20 143.7(3) . . . . ? N1 Gd1 O9 C20 -100.0(3) . . . . ? C9 C11 C12 C13 -1.7(8) . . . . ? C11 C12 C13 C14 2.3(8) . . . . ? O5 Gd1 O11 C21 129.8(3) . . . . ? O1 Gd1 O11 C21 67.1(3) . . . . ? O9 Gd1 O11 C21 -7.0(4) . . . . ? O3 Gd1 O11 C21 -163.0(3) . . . . ? O7 Gd1 O11 C21 -84.2(3) . . . . ? N3 Gd1 O11 C21 -3.7(3) . . . . ? N2 Gd1 O11 C21 -115.9(3) . . . . ? N1 Gd1 O11 C21 131.1(3) . . . . ? C9 N2 C14 C13 -0.2(6) . . . . ? Gd1 N2 C14 C13 -175.3(3) . . . . ? C9 N2 C14 C16 -178.5(4) . . . . ? Gd1 N2 C14 C16 6.4(5) . . . . ? C12 C13 C14 N2 -1.4(7) . . . . ? C12 C13 C14 C16 176.8(5) . . . . ? Gd1 O5 C15 O6 178.8(4) . . . . ? Gd1 O5 C15 C9 -0.9(6) . . . . ? N2 C9 C15 O6 -176.3(4) . . . . ? C11 C9 C15 O6 3.5(7) . . . . ? N2 C9 C15 O5 3.4(6) . . . . ? C11 C9 C15 O5 -176.8(5) . . . . ? O23 Gd2 O13 C27 156.9(4) . . . . ? O15 Gd2 O13 C27 1.8(4) . . . . ? O21 Gd2 O13 C27 -73.5(3) . . . . ? O19 Gd2 O13 C27 -136.3(3) . . . . ? O17 Gd2 O13 C27 79.1(3) . . . . ? N6 Gd2 O13 C27 -135.9(4) . . . . ? N4 Gd2 O13 C27 -1.5(3) . . . . ? N5 Gd2 O13 C27 111.9(3) . . . . ? Gd1 O7 C16 O8 179.3(3) . . . . ? Gd1 O7 C16 C14 -0.4(5) . . . . ? N2 C14 C16 O8 176.3(4) . . . . ? C13 C14 C16 O8 -2.0(7) . . . . ? N2 C14 C16 O7 -3.9(6) . . . . ? C13 C14 C16 O7 177.8(4) . . . . ? O22 Sr3 O14 C27 -169.7(3) 1_565 . . . ? O28 Sr3 O14 C27 26.8(3) . . . . ? O2 Sr3 O14 C27 -149.0(3) . . . . ? O29 Sr3 O14 C27 -59.8(3) . . . . ? O26 Sr3 O14 C27 -24.2(4) . . . . ? O25 Sr3 O14 C27 138.7(3) . . . . ? O27 Sr3 O14 C27 83.9(3) . . . . ? C41 Sr3 O14 C27 -170.0(4) 1_565 . . . ? C1E N3 C17 C18 -1.3(6) . . . . ? Gd1 N3 C17 C18 -175.5(3) . . . . ? C1E N3 C17 C20 176.5(3) . . . . ? Gd1 N3 C17 C20 2.4(4) . . . . ? O23 Gd2 O15 C28 -139.2(3) . . . . ? O13 Gd2 O15 C28 -10.6(4) . . . . ? O21 Gd2 O15 C28 72.0(4) . . . . ? O19 Gd2 O15 C28 148.7(4) . . . . ? O17 Gd2 O15 C28 -82.6(4) . . . . ? N6 Gd2 O15 C28 98.5(4) . . . . ? N4 Gd2 O15 C28 -7.3(3) . . . . ? N5 Gd2 O15 C28 -146.0(4) . . . . ? N3 C17 C18 C19 0.7(7) . . . . ? C20 C17 C18 C19 -176.9(5) . . . . ? C17 C18 C19 C1B 1.1(9) . . . . ? O23 Gd2 O17 C34 60.7(3) . . . . ? O15 Gd2 O17 C34 -92.6(3) . . . . ? O13 Gd2 O17 C34 137.8(3) . . . . ? O21 Gd2 O17 C34 -151.6(3) . . . . ? O19 Gd2 O17 C34 -20.1(4) . . . . ? N6 Gd2 O17 C34 86.3(3) . . . . ? N4 Gd2 O17 C34 -156.3(3) . . . . ? N5 Gd2 O17 C34 -15.9(3) . . . . ? C18 C19 C1B C1E -2.2(8) . . . . ? O23 Gd2 O19 C35 -73.7(3) . . . . ? O15 Gd2 O19 C35 76.6(3) . . . . ? O13 Gd2 O19 C35 -136.1(3) . . . . ? O21 Gd2 O19 C35 156.7(4) . . . . ? O17 Gd2 O19 C35 -1.0(4) . . . . ? N6 Gd2 O19 C35 -136.5(4) . . . . ? N4 Gd2 O19 C35 107.8(3) . . . . ? N5 Gd2 O19 C35 -5.2(3) . . . . ? C17 N3 C1E C1B 0.1(6) . . . . ? Gd1 N3 C1E C1B 174.4(3) . . . . ? C17 N3 C1E C21 179.1(3) . . . . ? Gd1 N3 C1E C21 -6.6(4) . . . . ? C19 C1B C1E N3 1.7(7) . . . . ? C19 C1B C1E C21 -177.3(5) . . . . ? Gd1 O9 C20 O10 173.0(3) . . . . ? Gd1 O9 C20 C17 -5.2(5) . . . . ? N3 C17 C20 O10 -176.8(4) . . . . ? C18 C17 C20 O10 1.0(6) . . . . ? N3 C17 C20 O9 1.6(5) . . . . ? C18 C17 C20 O9 179.4(4) . . . . ? Gd1 O11 C21 O12 179.6(3) . . . . ? Gd1 O11 C21 C1E 1.9(5) . . . . ? N3 C1E C21 O12 -174.6(4) . . . . ? C1B C1E C21 O12 4.5(6) . . . . ? N3 C1E C21 O11 3.3(5) . . . . ? C1B C1E C21 O11 -177.7(4) . . . . ? O23 Gd2 O21 C41 -3.5(4) . . . . ? O15 Gd2 O21 C41 156.4(3) . . . . ? O13 Gd2 O21 C41 -75.3(3) . . . . ? O19 Gd2 O21 C41 76.2(3) . . . . ? O17 Gd2 O21 C41 -142.2(3) . . . . ? N6 Gd2 O21 C41 -3.7(3) . . . . ? N4 Gd2 O21 C41 -137.5(3) . . . . ? N5 Gd2 O21 C41 99.2(3) . . . . ? C26 N4 C22 C23 -1.3(7) . . . . ? Gd2 N4 C22 C23 -178.9(3) . . . . ? C26 N4 C22 C27 179.1(4) . . . . ? Gd2 N4 C22 C27 1.5(5) . . . . ? N4 C22 C23 C24 1.8(7) . . . . ? C27 C22 C23 C24 -178.7(5) . . . . ? O15 Gd2 O23 C42 -146.4(3) . . . . ? O13 Gd2 O23 C42 73.5(3) . . . . ? O21 Gd2 O23 C42 -6.6(4) . . . . ? O19 Gd2 O23 C42 -78.1(3) . . . . ? O17 Gd2 O23 C42 153.9(3) . . . . ? N6 Gd2 O23 C42 -6.4(3) . . . . ? N4 Gd2 O23 C42 100.6(3) . . . . ? N5 Gd2 O23 C42 -139.4(4) . . . . ? C22 C23 C24 C25 0.2(8) . . . . ? C23 C24 C25 C26 -2.4(8) . . . . ? C22 N4 C26 C25 -1.1(7) . . . . ? Gd2 N4 C26 C25 176.5(4) . . . . ? C22 N4 C26 C28 178.9(4) . . . . ? Gd2 N4 C26 C28 -3.4(5) . . . . ? C24 C25 C26 N4 2.9(8) . . . . ? C24 C25 C26 C28 -177.1(5) . . . . ? Sr3 O14 C27 O13 68.6(5) . . . . ? Sr3 O14 C27 C22 -109.6(4) . . . . ? Gd2 O13 C27 O14 -175.4(3) . . . . ? Gd2 O13 C27 C22 2.8(5) . . . . ? Gd2 O13 C27 Sr3 -134.99(19) . . . . ? N4 C22 C27 O14 175.6(4) . . . . ? C23 C22 C27 O14 -3.9(7) . . . . ? N4 C22 C27 O13 -2.7(6) . . . . ? C23 C22 C27 O13 177.8(4) . . . . ? N4 C22 C27 Sr3 125.8(3) . . . . ? C23 C22 C27 Sr3 -53.7(6) . . . . ? O22 Sr3 C27 O14 20.8(6) 1_565 . . . ? O28 Sr3 C27 O14 -149.2(4) . . . . ? O2 Sr3 C27 O14 29.7(3) . . . . ? O29 Sr3 C27 O14 114.4(3) . . . . ? O26 Sr3 C27 O14 161.4(3) . . . . ? O25 Sr3 C27 O14 -39.4(3) . . . . ? O27 Sr3 C27 O14 -107.4(3) . . . . ? C41 Sr3 C27 O14 119.9(17) 1_565 . . . ? O22 Sr3 C27 O13 -108.0(4) 1_565 . . . ? O28 Sr3 C27 O13 82.0(3) . . . . ? O2 Sr3 C27 O13 -99.1(3) . . . . ? O29 Sr3 C27 O13 -14.5(3) . . . . ? O26 Sr3 C27 O13 32.6(3) . . . . ? O14 Sr3 C27 O13 -128.8(5) . . . . ? O25 Sr3 C27 O13 -168.3(3) . . . . ? O27 Sr3 C27 O13 123.7(3) . . . . ? C41 Sr3 C27 O13 -8.9(19) 1_565 . . . ? O22 Sr3 C27 C22 117.9(4) 1_565 . . . ? O28 Sr3 C27 C22 -52.1(3) . . . . ? O2 Sr3 C27 C22 126.8(3) . . . . ? O29 Sr3 C27 C22 -148.5(3) . . . . ? O26 Sr3 C27 C22 -101.5(3) . . . . ? O14 Sr3 C27 C22 97.1(5) . . . . ? O25 Sr3 C27 C22 57.7(3) . . . . ? O27 Sr3 C27 C22 -10.3(3) . . . . ? C41 Sr3 C27 C22 -143.0(17) 1_565 . . . ? Gd2 O15 C28 O16 -171.7(4) . . . . ? Gd2 O15 C28 C26 8.3(6) . . . . ? N4 C26 C28 O16 177.2(4) . . . . ? C25 C26 C28 O16 -2.8(7) . . . . ? N4 C26 C28 O15 -2.7(6) . . . . ? C25 C26 C28 O15 177.3(5) . . . . ? C33 N5 C29 C30 1.0(6) . . . . ? Gd2 N5 C29 C30 178.0(3) . . . . ? C33 N5 C29 C34 179.9(4) . . . . ? Gd2 N5 C29 C34 -3.2(5) . . . . ? N5 C29 C30 C31 0.3(7) . . . . ? C34 C29 C30 C31 -178.4(4) . . . . ? C29 C30 C31 C32 -0.8(7) . . . . ? C30 C31 C32 C33 -0.1(7) . . . . ? C29 N5 C33 C32 -1.9(6) . . . . ? Gd2 N5 C33 C32 -178.8(3) . . . . ? C29 N5 C33 C35 177.3(4) . . . . ? Gd2 N5 C33 C35 0.3(5) . . . . ? C31 C32 C33 N5 1.5(7) . . . . ? C31 C32 C33 C35 -177.6(4) . . . . ? Gd2 O17 C34 O18 -159.6(4) . . . . ? Gd2 O17 C34 C29 20.4(5) . . . . ? N5 C29 C34 O18 169.3(4) . . . . ? C30 C29 C34 O18 -11.8(7) . . . . ? N5 C29 C34 O17 -10.6(6) . . . . ? C30 C29 C34 O17 168.2(4) . . . . ? Gd2 O19 C35 O20 -174.3(3) . . . . ? Gd2 O19 C35 C33 7.3(5) . . . . ? N5 C33 C35 O20 176.8(4) . . . . ? C32 C33 C35 O20 -4.0(7) . . . . ? N5 C33 C35 O19 -4.7(6) . . . . ? C32 C33 C35 O19 174.5(4) . . . . ? C40 N6 C36 C37 -1.5(6) . . . . ? Gd2 N6 C36 C37 174.4(4) . . . . ? C40 N6 C36 C41 178.6(3) . . . . ? Gd2 N6 C36 C41 -5.5(5) . . . . ? N6 C36 C37 C38 0.9(8) . . . . ? C41 C36 C37 C38 -179.3(5) . . . . ? C36 C37 C38 C39 0.7(9) . . . . ? C37 C38 C39 C40 -1.4(9) . . . . ? C36 N6 C40 C39 0.7(7) . . . . ? Gd2 N6 C40 C39 -175.3(4) . . . . ? C36 N6 C40 C42 179.3(4) . . . . ? Gd2 N6 C40 C42 3.4(5) . . . . ? C38 C39 C40 N6 0.8(8) . . . . ? C38 C39 C40 C42 -177.7(5) . . . . ? Sr3 O22 C41 O21 65.1(6) 1_545 . . . ? Sr3 O22 C41 C36 -113.9(4) 1_545 . . . ? Gd2 O21 C41 O22 -176.7(3) . . . . ? Gd2 O21 C41 C36 2.4(5) . . . . ? Gd2 O21 C41 Sr3 -141.33(17) . . . 1_545 ? N6 C36 C41 O22 -178.7(4) . . . . ? C37 C36 C41 O22 1.4(7) . . . . ? N6 C36 C41 O21 2.2(5) . . . . ? C37 C36 C41 O21 -177.7(4) . . . . ? N6 C36 C41 Sr3 136.6(3) . . . 1_545 ? C37 C36 C41 Sr3 -43.3(6) . . . 1_545 ? Gd2 O23 C42 O24 -170.1(3) . . . . ? Gd2 O23 C42 C40 10.4(5) . . . . ? N6 C40 C42 O24 171.8(4) . . . . ? C39 C40 C42 O24 -9.6(7) . . . . ? N6 C40 C42 O23 -8.7(6) . . . . ? C39 C40 C42 O23 169.9(5) . . . . ? N47 C8 N45 C10 3.7(7) . . . . ? C46 C10 N45 C8 -5.9(7) . . . . ? N45 C10 C46 N47 5.6(7) . . . . ? N45 C8 N47 C46 -0.1(7) . . . . ? C10 C46 N47 C8 -3.4(7) . . . . ? N49 C1C N48 C1D 1.3(7) . . . . ? C50 C1D N48 C1C -1.8(7) . . . . ? N48 C1C N49 C50 -0.2(6) . . . . ? N48 C1D C50 N49 1.6(6) . . . . ? C1C N49 C50 C1D -0.9(6) . . . . ? C52 C1A N51 C48 0.3(7) . . . . ? N51 C1A C52 N53 -1.0(7) . . . . ? C1A N51 C48 N53 0.7(7) . . . . ? N51 C48 N53 C52 -1.3(7) . . . . ? C1A C52 N53 C48 1.4(8) . . . . ? C56 N13 C54 N14 -1.4(7) . . . . ? C55 N14 C54 N13 1.8(7) . . . . ? C54 N14 C55 C56 -1.6(8) . . . . ? N14 C55 C56 N13 0.7(8) . . . . ? C54 N13 C56 C55 0.4(8) . . . . ? 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 N13 H13A O16 0.86 1.85 2.709(5) 172.1 . N14 H14 O18 0.86 1.88 2.728(6) 167.3 1_545 O25 H25A O31 0.85 2.06 2.894(6) 167.5 1_655 O25 H25B O1 0.85 2.07 2.858(5) 153.9 . O26 H26A O19 0.85 2.04 2.817(5) 150.9 1_565 O26 H26A O21 0.85 2.60 3.219(4) 130.8 1_565 O26 H26B O30 0.85 2.06 2.855(5) 155.2 . O27 H27A O21 0.85 2.07 2.780(5) 141.1 1_565 O26 H26B O30 0.85 2.06 2.855(5) 155.2 . O27 H27A O21 0.85 2.07 2.780(5) 141.1 1_565 O28 H28B O17 0.85 1.99 2.803(4) 159.1 . O29 H29A O13 0.85 2.20 2.916(5) 141.8 . O28 H28A O34 0.85 2.04 2.766(6) 143.3 1_655 O29 H29B O10 0.85 2.29 3.023(5) 144.6 1_455 O30 H30A O18 0.85 2.09 2.935(5) 170.5 . O30 H30B O20 0.85 2.33 2.750(5) 110.7 1_565 O31 H31A O30 0.85 2.02 2.830(6) 158.0 . O31 H31B O24 0.85 1.97 2.730(6) 148.2 . O32 H32A O33 0.85 2.17 2.863(7) 138.6 . O32 H32B O9 0.85 1.95 2.769(5) 160.5 1_455 O33 H33A O4 0.85 2.02 2.844(5) 162.2 2_675 O33 H33B O8 0.85 2.04 2.880(5) 167.8 1_445 O34 H34 O31 0.82 2.05 2.826(7) 158.7 . N45 H45 O6 0.86 1.76 2.611(5) 171.8 1_455 N47 H47 O3 0.86 1.92 2.778(5) 173.5 1_445 N48 H48A O25 0.86 2.22 2.985(6) 148.1 1_455 N48 H48A O14 0.86 2.45 3.016(5) 123.9 1_455 N49 H49 O7 0.86 1.96 2.807(5) 167.2 1_445 N51 H51 O12 0.86 1.84 2.690(5) 168.5 1_545 N53 H53 O32 0.86 2.20 2.839(6) 130.7 . N53 H53 O10 0.86 2.33 3.014(7) 137.0 1_455 C1C H1C O12 0.93 2.29 3.188(6) 162.8 1_445 C1D H1D O9 0.93 2.58 3.507(6) 174.0 1_455 C2 H2 O10 0.93 2.50 3.336(5) 149.7 1_455 C8 H8 O4 0.93 2.38 3.136(6) 137.9 2_675 C12 H12 O32 0.93 2.41 3.297(7) 160.0 2_775 C23 H23 O24 0.93 2.54 3.335(6) 143.3 1_655 C39 H39 N49 0.93 2.59 3.350(7) 139.5 . C48 H48 O29 0.93 2.47 3.311(7) 149.9 . C50 H50 O8 0.93 2.51 3.074(7) 119.3 1_445 C52 H52 O33 0.93 2.58 3.479(8) 162.2 . C55 H55 O20 0.93 2.27 3.196(6) 171.6 2_656 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.088 _refine_diff_density_min -1.008 _refine_diff_density_rms 0.112 _database_code_depnum_ccdc_archive 'CCDC 899489' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_ccdc899484 #TrackingRef '17740_web_deposit_cif_file_0_YanmeiChen_1360833606.6 (CCDC899484).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H17 Gd N3 O16 Sr, C3 H5 N2, 3(H2 O)' _chemical_formula_sum 'C24 H28 Gd N5 O19 Sr' _chemical_formula_weight 935.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.041(2) _cell_length_b 10.319(2) _cell_length_c 16.084(3) _cell_angle_alpha 81.35(3) _cell_angle_beta 71.99(3) _cell_angle_gamma 88.95(3) _cell_volume 1566.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 292(2) _cell_measurement_reflns_used 5481 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 24.5 _exptl_crystal_description flack _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.984 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 922 _exptl_absorpt_coefficient_mu 3.896 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3878 _exptl_absorpt_correction_T_max 0.4549 _exptl_absorpt_process_details 'SADABS (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 292(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19783 _diffrn_reflns_av_R_equivalents 0.0732 _diffrn_reflns_av_sigmaI/netI 0.0606 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5481 _reflns_number_gt 4575 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX-II (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. During the refinement, the command 'omit -2 50' was used to omit the weak reflections above 50 degree. Hydrogen atoms of the disordered water molecule O16 and O16' were not observed nor calculated. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5481 _refine_ls_number_parameters 460 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0744 _refine_ls_R_factor_gt 0.0661 _refine_ls_wR_factor_ref 0.2036 _refine_ls_wR_factor_gt 0.1964 _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_restrained_S_all 1.173 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 1.01003(4) 0.66001(4) 0.23389(2) 0.0490(2) Uani 1 1 d . . . O1 O 0.7907(6) 0.5595(6) 0.2340(4) 0.0586(14) Uani 1 1 d . A . C1 C 0.8758(8) 0.3493(8) 0.2672(5) 0.0481(18) Uani 1 1 d . A . N1 N 0.9930(6) 0.4141(7) 0.2643(4) 0.0479(16) Uani 1 1 d . . . Sr2 Sr 0.55168(9) 0.40501(11) 0.11879(6) 0.0682(3) Uani 1 1 d . . . O2 O 0.6537(6) 0.3861(6) 0.2457(4) 0.0583(15) Uani 1 1 d . A . N2 N 0.9476(8) 0.7739(7) 0.1025(4) 0.0578(18) Uani 1 1 d . . . C2 C 0.8624(9) 0.2152(9) 0.2849(5) 0.059(2) Uani 1 1 d . . . H2 H 0.7784 0.1726 0.2907 0.071 Uiso 1 1 calc R . . O3 O 1.2170(6) 0.5514(6) 0.2508(4) 0.0634(16) Uani 1 1 d . . . N3 N 1.1003(7) 0.7808(7) 0.3300(5) 0.0545(17) Uani 1 1 d . . . C3 C 0.9765(11) 0.1452(10) 0.2937(7) 0.070(3) Uani 1 1 d . . . H3 H 0.9714 0.0540 0.3044 0.084 Uiso 1 1 calc R . . C4 C 1.0998(9) 0.2122(9) 0.2865(6) 0.059(2) Uani 1 1 d . . . H4 H 1.1783 0.1663 0.2915 0.071 Uiso 1 1 calc R . . N4 N 0.5329(13) 0.3179(13) 0.5205(9) 0.115(4) Uani 1 1 d . . . H4A H 0.5008 0.2714 0.4904 0.139 Uiso 1 1 calc R . . O4 O 1.3429(6) 0.3739(7) 0.2571(5) 0.0712(18) Uani 1 1 d . . . O5 O 0.8542(7) 0.8386(6) 0.2611(4) 0.0623(15) Uani 1 1 d . . . C5 C 1.1037(9) 0.3452(9) 0.2722(5) 0.053(2) Uani 1 1 d . . . N5 N 0.6562(11) 0.4484(11) 0.5572(8) 0.095(3) Uani 1 1 d . . . H5 H 0.7217 0.5027 0.5547 0.114 Uiso 1 1 calc R . . C6 C 0.7634(8) 0.4376(9) 0.2477(5) 0.050(2) Uani 1 1 d . . . O6 O 0.7124(9) 0.9895(8) 0.2222(5) 0.086(2) Uani 1 1 d . . . O7 O 1.1212(6) 0.5791(6) 0.0933(4) 0.0609(15) Uani 1 1 d . . . C7 C 1.2319(8) 0.4301(10) 0.2597(6) 0.058(2) Uani 1 1 d . . . C8 C 0.8549(11) 0.8713(9) 0.1130(6) 0.067(3) Uani 1 1 d . . . O8 O 1.1802(7) 0.6045(8) -0.0535(4) 0.077(2) Uani 1 1 d . . . O9 O 0.8920(7) 0.6061(6) 0.3901(4) 0.0631(16) Uani 1 1 d . . . C9 C 0.8189(17) 0.9304(12) 0.0413(8) 0.109(5) Uani 1 1 d . . . H9 H 0.7568 0.9989 0.0482 0.131 Uiso 1 1 calc R . . O10 O 0.8535(10) 0.6384(11) 0.5296(5) 0.115(4) Uani 1 1 d . . . C10 C 0.870(2) 0.8930(14) -0.0388(8) 0.129(6) Uani 1 1 d . . . H10 H 0.8413 0.9323 -0.0861 0.154 Uiso 1 1 calc R . . O11 O 1.1990(7) 0.8215(6) 0.1588(4) 0.0668(17) Uani 1 1 d . . . C11 C 0.9678(15) 0.7932(13) -0.0492(7) 0.096(4) Uani 1 1 d . . . H11 H 1.0071 0.7658 -0.1039 0.115 Uiso 1 1 calc R . . C12 C 1.0037(10) 0.7376(9) 0.0227(5) 0.061(2) Uani 1 1 d . . . O12 O 1.3578(8) 0.9683(9) 0.1582(5) 0.091(2) Uani 1 1 d . . . C13 C 0.8025(11) 0.9037(10) 0.2045(7) 0.066(3) Uani 1 1 d . . . O13 O 0.6070(10) 0.6424(8) 0.1405(6) 0.107(3) Uani 1 1 d . A . H13A H 0.5973 0.7075 0.1038 0.128 Uiso 1 1 d R . . H13B H 0.6802 0.6126 0.1516 0.128 Uiso 1 1 d R . . C14 C 1.1100(10) 0.6303(10) 0.0185(6) 0.062(2) Uani 1 1 d . . . O14 O 0.3319(10) 0.4049(15) 0.0612(7) 0.172(7) Uani 1 1 d . . . H14A H 0.2462 0.4245 0.0725 0.207 Uiso 1 1 d R . . H14B H 0.3454 0.3503 0.0250 0.207 Uiso 1 1 d R . . O15 O 0.5429(9) 0.1577(8) 0.1629(7) 0.104(3) Uani 1 1 d . A . H15A H 0.4944 0.0927 0.1602 0.125 Uiso 1 1 d R . . H15B H 0.5870 0.1302 0.1992 0.125 Uiso 1 1 d R . . C15 C 1.0419(10) 0.7550(10) 0.4171(6) 0.068(2) Uani 1 1 d . . . C16 C 1.0949(13) 0.8157(13) 0.4736(7) 0.087(3) Uani 1 1 d . . . H16 H 1.0521 0.8000 0.5345 0.105 Uiso 1 1 calc R . . O16 O 0.5855(15) 0.2545(19) -0.0131(10) 0.092(5) Uani 0.50 1 d P A 1 O16' O 0.5822(13) 0.3704(16) -0.0454(8) 0.063(3) Uani 0.50 1 d P . 2 C17 C 1.2109(13) 0.8987(11) 0.4373(7) 0.081(3) Uani 1 1 d . . . H17 H 1.2497 0.9376 0.4734 0.097 Uiso 1 1 calc R . . O17 O 0.6244(17) -0.0262(14) 0.4161(7) 0.216(9) Uani 1 1 d . . . H17A H 0.6170 0.0522 0.4269 0.260 Uiso 1 1 d R . . H17B H 0.6068 -0.0250 0.3676 0.260 Uiso 1 1 d R . . O18 O 0.4335(12) 0.2094(11) 0.3962(6) 0.136(4) Uani 1 1 d . . . H18A H 0.4465 0.2768 0.3568 0.163 Uiso 1 1 d R . . H18B H 0.3527 0.2168 0.4325 0.163 Uiso 1 1 d R . . C18 C 1.2677(11) 0.9229(9) 0.3481(7) 0.068(2) Uani 1 1 d . . . H18 H 1.3450 0.9799 0.3225 0.081 Uiso 1 1 calc R . . C19 C 1.2108(9) 0.8629(8) 0.2956(6) 0.055(2) Uani 1 1 d . . . O19 O 0.452(2) 0.1189(17) -0.0230(11) 0.248(9) Uani 1 1 d . . . H19A H 0.5319 0.1444 -0.0591 0.297 Uiso 1 1 d R . . H19B H 0.4505 0.1454 0.0249 0.297 Uiso 1 1 d R . . C20 C 0.9196(11) 0.6592(12) 0.4489(6) 0.077(3) Uani 1 1 d . . . C21 C 1.2618(9) 0.8858(9) 0.1968(6) 0.058(2) Uani 1 1 d . . . C22 C 0.6447(13) 0.4068(13) 0.4899(7) 0.089(3) Uani 1 1 d . . . H22 H 0.7001 0.4311 0.4316 0.107 Uiso 1 1 calc R . . C23 C 0.5599(13) 0.4018(15) 0.6314(8) 0.096(4) Uani 1 1 d . . . H23 H 0.5478 0.4225 0.6875 0.115 Uiso 1 1 calc R . . C24 C 0.4853(15) 0.3205(14) 0.6089(9) 0.102(4) Uani 1 1 d . . . H24 H 0.4093 0.2705 0.6481 0.123 Uiso 1 1 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 Gd1 0.0391(3) 0.0625(3) 0.0453(3) -0.0133(2) -0.00951(19) -0.0142(2) O1 0.045(3) 0.069(4) 0.064(4) -0.013(3) -0.017(3) -0.013(3) C1 0.040(4) 0.058(5) 0.043(4) -0.015(3) -0.003(3) -0.015(4) N1 0.028(3) 0.066(4) 0.047(4) -0.011(3) -0.005(3) -0.015(3) Sr2 0.0433(5) 0.1132(8) 0.0491(5) -0.0125(5) -0.0142(4) -0.0229(5) O2 0.040(3) 0.085(4) 0.052(3) -0.013(3) -0.015(2) -0.022(3) N2 0.056(4) 0.065(4) 0.044(4) -0.012(3) -0.002(3) -0.019(4) C2 0.047(5) 0.080(6) 0.050(5) -0.017(4) -0.009(4) -0.023(4) O3 0.048(3) 0.065(4) 0.081(4) -0.013(3) -0.024(3) -0.016(3) N3 0.052(4) 0.063(4) 0.052(4) -0.011(3) -0.020(3) -0.011(3) C3 0.067(7) 0.070(6) 0.068(6) -0.014(5) -0.014(5) -0.009(5) C4 0.051(5) 0.065(5) 0.061(5) -0.013(4) -0.014(4) -0.006(4) N4 0.102(9) 0.141(10) 0.135(10) -0.084(9) -0.054(8) 0.009(8) O4 0.037(3) 0.093(5) 0.081(4) -0.016(4) -0.011(3) -0.006(3) O5 0.065(4) 0.073(4) 0.052(3) -0.018(3) -0.019(3) 0.001(3) C5 0.037(4) 0.072(5) 0.050(4) -0.018(4) -0.010(3) -0.011(4) N5 0.082(7) 0.102(7) 0.107(8) -0.016(6) -0.035(6) -0.022(6) C6 0.040(4) 0.073(5) 0.035(4) -0.013(4) -0.005(3) -0.018(4) O6 0.098(6) 0.090(5) 0.083(5) -0.032(4) -0.036(4) 0.015(5) O7 0.047(3) 0.079(4) 0.054(3) -0.025(3) -0.005(3) -0.007(3) C7 0.031(4) 0.089(7) 0.051(5) -0.012(5) -0.008(3) -0.010(4) C8 0.077(7) 0.065(6) 0.052(5) -0.005(4) -0.010(5) -0.012(5) O8 0.051(4) 0.120(6) 0.056(4) -0.037(4) 0.001(3) -0.005(4) O9 0.063(4) 0.074(4) 0.050(3) -0.012(3) -0.012(3) -0.020(3) C9 0.167(14) 0.079(8) 0.079(8) -0.006(7) -0.039(9) 0.039(9) O10 0.105(7) 0.178(9) 0.051(4) -0.021(5) 0.000(4) -0.070(6) C10 0.229(19) 0.107(10) 0.052(7) -0.005(7) -0.052(9) 0.038(12) O11 0.064(4) 0.079(4) 0.053(3) -0.010(3) -0.010(3) -0.033(3) C11 0.137(11) 0.099(8) 0.041(5) -0.014(5) -0.014(6) 0.021(8) C12 0.063(6) 0.070(5) 0.042(5) -0.013(4) -0.002(4) -0.018(5) O12 0.074(5) 0.116(6) 0.077(5) -0.014(4) -0.012(4) -0.055(5) C13 0.066(6) 0.060(5) 0.074(6) -0.027(5) -0.016(5) -0.012(5) O13 0.124(7) 0.082(5) 0.117(7) -0.001(5) -0.049(6) 0.004(5) C14 0.052(5) 0.082(6) 0.048(5) -0.016(4) -0.003(4) -0.022(5) O14 0.096(7) 0.335(18) 0.150(9) -0.166(11) -0.076(7) 0.112(10) O15 0.075(5) 0.100(6) 0.166(9) -0.059(6) -0.060(6) 0.004(4) C15 0.061(6) 0.084(6) 0.061(6) -0.010(5) -0.023(5) -0.023(5) C16 0.092(8) 0.115(9) 0.062(6) -0.030(6) -0.024(6) -0.020(7) O16 0.066(9) 0.131(14) 0.072(9) -0.058(10) 0.013(7) -0.027(9) O16' 0.049(7) 0.093(10) 0.047(7) -0.009(7) -0.017(5) -0.018(7) C17 0.091(8) 0.086(7) 0.076(7) -0.026(6) -0.034(6) -0.022(6) O17 0.289(19) 0.213(14) 0.102(8) -0.047(9) 0.026(9) -0.173(14) O18 0.168(10) 0.162(10) 0.076(6) 0.011(6) -0.046(6) -0.045(8) C18 0.069(6) 0.069(6) 0.076(6) -0.017(5) -0.034(5) -0.016(5) C19 0.044(5) 0.061(5) 0.063(5) -0.011(4) -0.020(4) -0.008(4) O19 0.30(2) 0.255(18) 0.194(16) -0.026(15) -0.089(15) -0.096(18) C20 0.064(6) 0.113(9) 0.050(5) 0.001(6) -0.017(5) -0.025(6) C21 0.049(5) 0.070(5) 0.057(5) -0.016(4) -0.014(4) -0.021(4) C22 0.078(8) 0.124(10) 0.058(6) -0.011(6) -0.012(5) 0.009(7) C23 0.077(8) 0.134(11) 0.075(7) -0.038(8) -0.008(6) -0.023(8) C24 0.099(10) 0.108(9) 0.084(8) -0.011(7) -0.003(7) -0.035(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Gd1 O5 2.398(6) . ? Gd1 O9 2.406(6) . ? Gd1 O3 2.413(6) . ? Gd1 O11 2.435(6) . ? Gd1 O1 2.452(6) . ? Gd1 O7 2.456(6) . ? Gd1 N3 2.500(7) . ? Gd1 N2 2.506(8) . ? Gd1 N1 2.510(7) . ? O1 C6 1.263(10) . ? C1 N1 1.349(10) . ? C1 C2 1.371(12) . ? C1 C6 1.516(13) . ? N1 C5 1.338(11) . ? Sr2 O4 2.524(7) 1_455 ? Sr2 O2 2.533(6) . ? Sr2 O15 2.540(9) . ? Sr2 O8 2.575(7) 2_765 ? Sr2 O13 2.618(9) . ? Sr2 O16' 2.642(12) . ? Sr2 O14 2.644(9) . ? Sr2 O16 2.748(13) . ? Sr2 O16' 2.935(15) 2_665 ? Sr2 O14 3.143(15) 2_665 ? O2 C6 1.243(9) . ? N2 C12 1.340(11) . ? N2 C8 1.351(13) . ? C2 C3 1.377(14) . ? C2 H2 0.9300 . ? O3 C7 1.250(11) . ? N3 C15 1.328(11) . ? N3 C19 1.330(11) . ? C3 C4 1.394(13) . ? C3 H3 0.9300 . ? C4 C5 1.356(13) . ? C4 H4 0.9300 . ? N4 C24 1.357(16) . ? N4 C22 1.380(17) . ? N4 H4A 0.8600 . ? O4 C7 1.239(11) . ? O4 Sr2 2.524(7) 1_655 ? O5 C13 1.283(12) . ? C5 C7 1.514(12) . ? N5 C22 1.260(14) . ? N5 C23 1.312(15) . ? N5 H5 0.8600 . ? O6 C13 1.253(12) . ? O7 C14 1.277(11) . ? C7 Sr2 3.341(8) 1_655 ? C8 C9 1.368(15) . ? C8 C13 1.490(13) . ? O8 C14 1.221(11) . ? O8 Sr2 2.575(7) 2_765 ? O9 C20 1.264(12) . ? C9 C10 1.343(17) . ? C9 H9 0.9300 . ? O10 C20 1.249(12) . ? C10 C11 1.402(18) . ? C10 H10 0.9300 . ? O11 C21 1.261(10) . ? C11 C12 1.359(14) . ? C11 H11 0.9300 . ? C12 C14 1.518(14) . ? O12 C21 1.241(11) . ? O13 H13A 0.8500 . ? O13 H13B 0.8500 . ? O14 Sr2 3.143(15) 2_665 ? O14 H14A 0.8500 . ? O14 H14B 0.8500 . ? O15 H15A 0.8500 . ? O15 H15B 0.8500 . ? C15 C16 1.408(14) . ? C15 C20 1.500(14) . ? C16 C17 1.378(16) . ? C16 H16 0.9300 . ? O16' Sr2 2.935(15) 2_665 ? C17 C18 1.355(15) . ? C17 H17 0.9300 . ? O17 H17A 0.8500 . ? O17 H17B 0.8500 . ? O18 H18A 0.8500 . ? O18 H18B 0.8501 . ? C18 C19 1.375(13) . ? C18 H18 0.9300 . ? C19 C21 1.493(12) . ? O19 H19A 0.8500 . ? O19 H19B 0.8500 . ? C22 H22 0.9300 . ? C23 C24 1.296(18) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Gd1 O9 78.1(2) . . ? O5 Gd1 O3 148.7(2) . . ? O9 Gd1 O3 90.8(2) . . ? O5 Gd1 O11 88.0(2) . . ? O9 Gd1 O11 128.2(2) . . ? O3 Gd1 O11 76.0(2) . . ? O5 Gd1 O1 79.0(2) . . ? O9 Gd1 O1 78.9(2) . . ? O3 Gd1 O1 127.9(2) . . ? O11 Gd1 O1 146.9(2) . . ? O5 Gd1 O7 128.3(2) . . ? O9 Gd1 O7 147.1(2) . . ? O3 Gd1 O7 74.6(2) . . ? O11 Gd1 O7 77.4(2) . . ? O1 Gd1 O7 87.0(2) . . ? O5 Gd1 N3 76.2(2) . . ? O9 Gd1 N3 64.8(2) . . ? O3 Gd1 N3 72.7(2) . . ? O11 Gd1 N3 63.4(2) . . ? O1 Gd1 N3 139.3(2) . . ? O7 Gd1 N3 133.6(2) . . ? O5 Gd1 N2 64.4(2) . . ? O9 Gd1 N2 135.9(2) . . ? O3 Gd1 N2 133.2(2) . . ? O11 Gd1 N2 74.9(2) . . ? O1 Gd1 N2 72.1(2) . . ? O7 Gd1 N2 63.9(2) . . ? N3 Gd1 N2 122.6(2) . . ? O5 Gd1 N1 137.2(2) . . ? O9 Gd1 N1 74.7(2) . . ? O3 Gd1 N1 64.1(2) . . ? O11 Gd1 N1 134.8(2) . . ? O1 Gd1 N1 63.9(2) . . ? O7 Gd1 N1 72.4(2) . . ? N3 Gd1 N1 119.1(2) . . ? N2 Gd1 N1 118.2(2) . . ? C6 O1 Gd1 125.1(5) . . ? N1 C1 C2 122.2(8) . . ? N1 C1 C6 114.1(7) . . ? C2 C1 C6 123.8(8) . . ? C5 N1 C1 119.0(7) . . ? C5 N1 Gd1 120.2(5) . . ? C1 N1 Gd1 120.7(5) . . ? O4 Sr2 O2 74.8(2) 1_455 . ? O4 Sr2 O15 78.6(3) 1_455 . ? O2 Sr2 O15 79.5(2) . . ? O4 Sr2 O8 146.3(2) 1_455 2_765 ? O2 Sr2 O8 72.2(2) . 2_765 ? O15 Sr2 O8 88.6(3) . 2_765 ? O4 Sr2 O13 92.7(3) 1_455 . ? O2 Sr2 O13 72.0(2) . . ? O15 Sr2 O13 151.5(3) . . ? O8 Sr2 O13 83.8(3) 2_765 . ? O4 Sr2 O16' 132.0(3) 1_455 . ? O2 Sr2 O16' 148.2(3) . . ? O15 Sr2 O16' 89.0(4) . . ? O8 Sr2 O16' 78.0(3) 2_765 . ? O13 Sr2 O16' 116.0(4) . . ? O4 Sr2 O14 75.2(3) 1_455 . ? O2 Sr2 O14 150.0(3) . . ? O15 Sr2 O14 93.9(4) . . ? O8 Sr2 O14 137.3(3) 2_765 . ? O13 Sr2 O14 110.2(4) . . ? O16' Sr2 O14 59.5(3) . . ? O4 Sr2 O16 122.1(4) 1_455 . ? O2 Sr2 O16 131.1(5) . . ? O15 Sr2 O16 62.7(5) . . ? O8 Sr2 O16 76.8(4) 2_765 . ? O13 Sr2 O16 140.4(4) . . ? O16' Sr2 O16 26.4(4) . . ? O14 Sr2 O16 66.9(4) . . ? O4 Sr2 O16' 89.7(3) 1_455 2_665 ? O2 Sr2 O16' 128.9(3) . 2_665 ? O15 Sr2 O16' 145.4(3) . 2_665 ? O8 Sr2 O16' 116.6(3) 2_765 2_665 ? O13 Sr2 O16' 60.2(3) . 2_665 ? O16' Sr2 O16' 74.9(5) . 2_665 ? O14 Sr2 O16' 51.5(4) . 2_665 ? O16 Sr2 O16' 98.6(5) . 2_665 ? O4 Sr2 O14 140.5(2) 1_455 2_665 ? O2 Sr2 O14 124.9(2) . 2_665 ? O15 Sr2 O14 134.2(3) . 2_665 ? O8 Sr2 O14 68.0(2) 2_765 2_665 ? O13 Sr2 O14 67.3(3) . 2_665 ? O16' Sr2 O14 48.9(4) . 2_665 ? O14 Sr2 O14 80.4(4) . 2_665 ? O16 Sr2 O14 73.5(5) . 2_665 ? O16' Sr2 O14 51.0(3) 2_665 2_665 ? C6 O2 Sr2 128.6(5) . . ? C12 N2 C8 119.9(8) . . ? C12 N2 Gd1 120.6(6) . . ? C8 N2 Gd1 119.4(6) . . ? C1 C2 C3 118.3(8) . . ? C1 C2 H2 120.9 . . ? C3 C2 H2 120.9 . . ? C7 O3 Gd1 125.0(5) . . ? C15 N3 C19 120.0(7) . . ? C15 N3 Gd1 118.8(6) . . ? C19 N3 Gd1 121.0(6) . . ? C2 C3 C4 119.4(9) . . ? C2 C3 H3 120.3 . . ? C4 C3 H3 120.3 . . ? C5 C4 C3 119.1(9) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? C24 N4 C22 104.2(10) . . ? C24 N4 H4A 127.9 . . ? C22 N4 H4A 127.9 . . ? C7 O4 Sr2 121.4(6) . 1_655 ? C13 O5 Gd1 125.3(6) . . ? N1 C5 C4 122.0(8) . . ? N1 C5 C7 113.3(8) . . ? C4 C5 C7 124.6(8) . . ? C22 N5 C23 114.4(12) . . ? C22 N5 H5 122.8 . . ? C23 N5 H5 122.8 . . ? O2 C6 O1 125.3(8) . . ? O2 C6 C1 118.5(8) . . ? O1 C6 C1 116.2(7) . . ? C14 O7 Gd1 125.0(6) . . ? O4 C7 O3 125.6(8) . . ? O4 C7 C5 117.4(9) . . ? O3 C7 C5 116.9(8) . . ? O4 C7 Sr2 40.2(4) . 1_655 ? O3 C7 Sr2 101.9(5) . 1_655 ? C5 C7 Sr2 126.6(6) . 1_655 ? N2 C8 C9 118.9(10) . . ? N2 C8 C13 114.6(9) . . ? C9 C8 C13 126.5(11) . . ? C14 O8 Sr2 129.3(6) . 2_765 ? C20 O9 Gd1 124.5(6) . . ? C10 C9 C8 122.4(13) . . ? C10 C9 H9 118.8 . . ? C8 C9 H9 118.8 . . ? C9 C10 C11 118.2(12) . . ? C9 C10 H10 120.9 . . ? C11 C10 H10 120.9 . . ? C21 O11 Gd1 125.0(5) . . ? C12 C11 C10 118.2(10) . . ? C12 C11 H11 120.9 . . ? C10 C11 H11 120.9 . . ? N2 C12 C11 122.3(10) . . ? N2 C12 C14 115.2(8) . . ? C11 C12 C14 122.5(9) . . ? O6 C13 O5 124.1(9) . . ? O6 C13 C8 119.8(10) . . ? O5 C13 C8 116.0(9) . . ? Sr2 O13 H13A 119.5 . . ? Sr2 O13 H13B 87.6 . . ? H13A O13 H13B 130.3 . . ? O8 C14 O7 125.9(10) . . ? O8 C14 C12 119.2(9) . . ? O7 C14 C12 114.8(8) . . ? Sr2 O14 Sr2 99.6(4) . 2_665 ? Sr2 O14 H14A 144.0 . . ? Sr2 O14 H14A 97.7 2_665 . ? Sr2 O14 H14B 108.2 . . ? Sr2 O14 H14B 79.8 2_665 . ? H14A O14 H14B 105.8 . . ? Sr2 O15 H15A 137.3 . . ? Sr2 O15 H15B 114.8 . . ? H15A O15 H15B 106.5 . . ? N3 C15 C16 120.5(9) . . ? N3 C15 C20 115.6(8) . . ? C16 C15 C20 123.9(9) . . ? C17 C16 C15 119.0(10) . . ? C17 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? Sr2 O16' Sr2 105.1(5) . 2_665 ? C18 C17 C16 118.9(10) . . ? C18 C17 H17 120.6 . . ? C16 C17 H17 120.6 . . ? H17A O17 H17B 106.3 . . ? H18A O18 H18B 105.8 . . ? C17 C18 C19 119.9(9) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? N3 C19 C18 121.7(9) . . ? N3 C19 C21 113.9(7) . . ? C18 C19 C21 124.4(8) . . ? H19A O19 H19B 104.8 . . ? O10 C20 O9 125.2(10) . . ? O10 C20 C15 118.8(10) . . ? O9 C20 C15 116.0(8) . . ? O12 C21 O11 124.8(8) . . ? O12 C21 C19 118.9(8) . . ? O11 C21 C19 116.3(7) . . ? N5 C22 N4 106.0(10) . . ? N5 C22 H22 127.0 . . ? N4 C22 H22 127.0 . . ? C24 C23 N5 104.5(12) . . ? C24 C23 H23 127.8 . . ? N5 C23 H23 127.8 . . ? C23 C24 N4 111.0(12) . . ? C23 C24 H24 124.5 . . ? N4 C24 H24 124.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O5 Gd1 O1 C6 -158.4(6) . . . . ? O9 Gd1 O1 C6 -78.6(6) . . . . ? O3 Gd1 O1 C6 3.8(7) . . . . ? O11 Gd1 O1 C6 133.0(6) . . . . ? O7 Gd1 O1 C6 71.6(6) . . . . ? N3 Gd1 O1 C6 -105.4(6) . . . . ? N2 Gd1 O1 C6 135.1(7) . . . . ? N1 Gd1 O1 C6 -0.2(6) . . . . ? C2 C1 N1 C5 5.2(11) . . . . ? C6 C1 N1 C5 -173.8(7) . . . . ? C2 C1 N1 Gd1 -179.1(6) . . . . ? C6 C1 N1 Gd1 2.0(8) . . . . ? O5 Gd1 N1 C5 -152.9(5) . . . . ? O9 Gd1 N1 C5 -100.4(6) . . . . ? O3 Gd1 N1 C5 -1.8(6) . . . . ? O11 Gd1 N1 C5 28.8(7) . . . . ? O1 Gd1 N1 C5 174.7(7) . . . . ? O7 Gd1 N1 C5 79.2(6) . . . . ? N3 Gd1 N1 C5 -51.4(6) . . . . ? N2 Gd1 N1 C5 125.3(6) . . . . ? O5 Gd1 N1 C1 31.4(7) . . . . ? O9 Gd1 N1 C1 83.9(6) . . . . ? O3 Gd1 N1 C1 -177.6(6) . . . . ? O11 Gd1 N1 C1 -147.0(5) . . . . ? O1 Gd1 N1 C1 -1.1(5) . . . . ? O7 Gd1 N1 C1 -96.5(6) . . . . ? N3 Gd1 N1 C1 132.9(5) . . . . ? N2 Gd1 N1 C1 -50.4(6) . . . . ? O4 Sr2 O2 C6 -149.2(8) 1_455 . . . ? O15 Sr2 O2 C6 129.9(8) . . . . ? O8 Sr2 O2 C6 38.0(7) 2_765 . . . ? O13 Sr2 O2 C6 -51.2(7) . . . . ? O16' Sr2 O2 C6 59.3(10) . . . . ? O14 Sr2 O2 C6 -150.6(9) . . . . ? O16 Sr2 O2 C6 91.2(8) . . . . ? O16' Sr2 O2 C6 -72.3(8) 2_665 . . . ? O14 Sr2 O2 C6 -7.4(8) 2_665 . . . ? C7 Sr2 O2 C6 -138.5(7) 1_455 . . . ? Sr2 Sr2 O2 C6 -34.9(10) 2_665 . . . ? O5 Gd1 N2 C12 177.7(7) . . . . ? O9 Gd1 N2 C12 -147.6(6) . . . . ? O3 Gd1 N2 C12 29.5(8) . . . . ? O11 Gd1 N2 C12 82.6(6) . . . . ? O1 Gd1 N2 C12 -96.2(6) . . . . ? O7 Gd1 N2 C12 -0.5(6) . . . . ? N3 Gd1 N2 C12 126.2(6) . . . . ? N1 Gd1 N2 C12 -50.4(7) . . . . ? O5 Gd1 N2 C8 -3.3(6) . . . . ? O9 Gd1 N2 C8 31.4(8) . . . . ? O3 Gd1 N2 C8 -151.5(6) . . . . ? O11 Gd1 N2 C8 -98.4(7) . . . . ? O1 Gd1 N2 C8 82.8(7) . . . . ? O7 Gd1 N2 C8 178.5(7) . . . . ? N3 Gd1 N2 C8 -54.8(7) . . . . ? N1 Gd1 N2 C8 128.6(6) . . . . ? N1 C1 C2 C3 -4.6(12) . . . . ? C6 C1 C2 C3 174.2(8) . . . . ? O5 Gd1 O3 C7 146.2(6) . . . . ? O9 Gd1 O3 C7 78.0(7) . . . . ? O11 Gd1 O3 C7 -152.7(7) . . . . ? O1 Gd1 O3 C7 1.5(8) . . . . ? O7 Gd1 O3 C7 -72.1(7) . . . . ? N3 Gd1 O3 C7 141.3(7) . . . . ? N2 Gd1 O3 C7 -99.9(7) . . . . ? N1 Gd1 O3 C7 5.5(7) . . . . ? O5 Gd1 N3 C15 84.2(7) . . . . ? O9 Gd1 N3 C15 1.0(7) . . . . ? O3 Gd1 N3 C15 -98.4(7) . . . . ? O11 Gd1 N3 C15 178.9(8) . . . . ? O1 Gd1 N3 C15 30.3(9) . . . . ? O7 Gd1 N3 C15 -145.5(7) . . . . ? N2 Gd1 N3 C15 130.9(7) . . . . ? N1 Gd1 N3 C15 -52.6(8) . . . . ? O5 Gd1 N3 C19 -100.4(7) . . . . ? O9 Gd1 N3 C19 176.5(7) . . . . ? O3 Gd1 N3 C19 77.1(7) . . . . ? O11 Gd1 N3 C19 -5.6(6) . . . . ? O1 Gd1 N3 C19 -154.3(6) . . . . ? O7 Gd1 N3 C19 29.9(8) . . . . ? N2 Gd1 N3 C19 -53.7(7) . . . . ? N1 Gd1 N3 C19 122.9(6) . . . . ? C1 C2 C3 C4 1.4(13) . . . . ? C2 C3 C4 C5 1.0(14) . . . . ? O9 Gd1 O5 C13 -151.3(8) . . . . ? O3 Gd1 O5 C13 137.2(7) . . . . ? O11 Gd1 O5 C13 79.0(7) . . . . ? O1 Gd1 O5 C13 -70.5(7) . . . . ? O7 Gd1 O5 C13 6.8(8) . . . . ? N3 Gd1 O5 C13 142.0(8) . . . . ? N2 Gd1 O5 C13 4.8(7) . . . . ? N1 Gd1 O5 C13 -99.9(8) . . . . ? C1 N1 C5 C4 -2.6(12) . . . . ? Gd1 N1 C5 C4 -178.4(6) . . . . ? C1 N1 C5 C7 174.9(7) . . . . ? Gd1 N1 C5 C7 -0.9(9) . . . . ? C3 C4 C5 N1 -0.4(13) . . . . ? C3 C4 C5 C7 -177.6(8) . . . . ? Sr2 O2 C6 O1 59.1(11) . . . . ? Sr2 O2 C6 C1 -120.3(7) . . . . ? Gd1 O1 C6 O2 -178.1(5) . . . . ? Gd1 O1 C6 C1 1.3(9) . . . . ? N1 C1 C6 O2 177.4(7) . . . . ? C2 C1 C6 O2 -1.5(12) . . . . ? N1 C1 C6 O1 -2.1(10) . . . . ? C2 C1 C6 O1 179.0(7) . . . . ? O5 Gd1 O7 C14 3.2(7) . . . . ? O9 Gd1 O7 C14 140.9(6) . . . . ? O3 Gd1 O7 C14 -152.6(7) . . . . ? O11 Gd1 O7 C14 -74.0(7) . . . . ? O1 Gd1 O7 C14 76.6(7) . . . . ? N3 Gd1 O7 C14 -106.1(7) . . . . ? N2 Gd1 O7 C14 5.2(6) . . . . ? N1 Gd1 O7 C14 140.2(7) . . . . ? Sr2 O4 C7 O3 -63.0(12) 1_655 . . . ? Sr2 O4 C7 C5 115.2(7) 1_655 . . . ? Gd1 O3 C7 O4 170.1(7) . . . . ? Gd1 O3 C7 C5 -8.0(11) . . . . ? Gd1 O3 C7 Sr2 134.2(4) . . . 1_655 ? N1 C5 C7 O4 -172.8(8) . . . . ? C4 C5 C7 O4 4.6(13) . . . . ? N1 C5 C7 O3 5.4(11) . . . . ? C4 C5 C7 O3 -177.1(9) . . . . ? N1 C5 C7 Sr2 -126.2(7) . . . 1_655 ? C4 C5 C7 Sr2 51.2(11) . . . 1_655 ? C12 N2 C8 C9 0.7(15) . . . . ? Gd1 N2 C8 C9 -178.3(9) . . . . ? C12 N2 C8 C13 -178.9(8) . . . . ? Gd1 N2 C8 C13 2.1(11) . . . . ? O5 Gd1 O9 C20 -78.0(9) . . . . ? O3 Gd1 O9 C20 72.5(9) . . . . ? O11 Gd1 O9 C20 -0.2(10) . . . . ? O1 Gd1 O9 C20 -158.9(9) . . . . ? O7 Gd1 O9 C20 134.7(8) . . . . ? N3 Gd1 O9 C20 2.1(8) . . . . ? N2 Gd1 O9 C20 -109.7(9) . . . . ? N1 Gd1 O9 C20 135.4(9) . . . . ? N2 C8 C9 C10 2(2) . . . . ? C13 C8 C9 C10 -178.9(15) . . . . ? C8 C9 C10 C11 -3(3) . . . . ? O5 Gd1 O11 C21 79.6(8) . . . . ? O9 Gd1 O11 C21 6.4(9) . . . . ? O3 Gd1 O11 C21 -73.3(8) . . . . ? O1 Gd1 O11 C21 145.7(7) . . . . ? O7 Gd1 O11 C21 -150.4(8) . . . . ? N3 Gd1 O11 C21 4.1(7) . . . . ? N2 Gd1 O11 C21 143.6(8) . . . . ? N1 Gd1 O11 C21 -101.5(8) . . . . ? C9 C10 C11 C12 1(2) . . . . ? C8 N2 C12 C11 -1.9(14) . . . . ? Gd1 N2 C12 C11 177.1(9) . . . . ? C8 N2 C12 C14 178.0(8) . . . . ? Gd1 N2 C12 C14 -3.0(10) . . . . ? C10 C11 C12 N2 0.9(19) . . . . ? C10 C11 C12 C14 -179.1(12) . . . . ? Gd1 O5 C13 O6 173.9(7) . . . . ? Gd1 O5 C13 C8 -5.6(12) . . . . ? N2 C8 C13 O6 -177.5(9) . . . . ? C9 C8 C13 O6 2.9(17) . . . . ? N2 C8 C13 O5 2.0(13) . . . . ? C9 C8 C13 O5 -177.6(12) . . . . ? Sr2 O8 C14 O7 -50.2(14) 2_765 . . . ? Sr2 O8 C14 C12 126.3(8) 2_765 . . . ? Gd1 O7 C14 O8 168.2(7) . . . . ? Gd1 O7 C14 C12 -8.4(10) . . . . ? N2 C12 C14 O8 -169.8(8) . . . . ? C11 C12 C14 O8 10.1(15) . . . . ? N2 C12 C14 O7 7.1(11) . . . . ? C11 C12 C14 O7 -173.0(10) . . . . ? O4 Sr2 O14 Sr2 148.7(4) 1_455 . . 2_665 ? O2 Sr2 O14 Sr2 150.1(5) . . . 2_665 ? O15 Sr2 O14 Sr2 -134.2(3) . . . 2_665 ? O8 Sr2 O14 Sr2 -41.9(6) 2_765 . . 2_665 ? O13 Sr2 O14 Sr2 61.3(3) . . . 2_665 ? O16' Sr2 O14 Sr2 -47.6(4) . . . 2_665 ? O16 Sr2 O14 Sr2 -76.1(5) . . . 2_665 ? O16' Sr2 O14 Sr2 47.0(4) 2_665 . . 2_665 ? O14 Sr2 O14 Sr2 0.0 2_665 . . 2_665 ? C7 Sr2 O14 Sr2 136.2(4) 1_455 . . 2_665 ? C19 N3 C15 C16 1.0(16) . . . . ? Gd1 N3 C15 C16 176.5(9) . . . . ? C19 N3 C15 C20 -178.9(9) . . . . ? Gd1 N3 C15 C20 -3.4(12) . . . . ? N3 C15 C16 C17 -2.2(19) . . . . ? C20 C15 C16 C17 177.7(12) . . . . ? O4 Sr2 O16' Sr2 75.4(6) 1_455 . . 2_665 ? O2 Sr2 O16' Sr2 -142.9(4) . . . 2_665 ? O15 Sr2 O16' Sr2 149.0(4) . . . 2_665 ? O8 Sr2 O16' Sr2 -122.1(4) 2_765 . . 2_665 ? O13 Sr2 O16' Sr2 -45.2(5) . . . 2_665 ? O14 Sr2 O16' Sr2 53.9(5) . . . 2_665 ? O16 Sr2 O16' Sr2 153.5(11) . . . 2_665 ? O16' Sr2 O16' Sr2 0.0 2_665 . . 2_665 ? O14 Sr2 O16' Sr2 -51.0(4) 2_665 . . 2_665 ? C7 Sr2 O16' Sr2 57.8(5) 1_455 . . 2_665 ? C15 C16 C17 C18 2.2(19) . . . . ? C16 C17 C18 C19 -1.2(18) . . . . ? C15 N3 C19 C18 0.1(14) . . . . ? Gd1 N3 C19 C18 -175.3(7) . . . . ? C15 N3 C19 C21 -178.0(8) . . . . ? Gd1 N3 C19 C21 6.6(10) . . . . ? C17 C18 C19 N3 0.0(15) . . . . ? C17 C18 C19 C21 177.8(10) . . . . ? Gd1 O9 C20 O10 175.1(10) . . . . ? Gd1 O9 C20 C15 -4.6(14) . . . . ? N3 C15 C20 O10 -174.6(11) . . . . ? C16 C15 C20 O10 5.5(19) . . . . ? N3 C15 C20 O9 5.1(16) . . . . ? C16 C15 C20 O9 -174.8(11) . . . . ? Gd1 O11 C21 O12 -179.8(8) . . . . ? Gd1 O11 C21 C19 -2.4(12) . . . . ? N3 C19 C21 O12 174.7(9) . . . . ? C18 C19 C21 O12 -3.3(15) . . . . ? N3 C19 C21 O11 -2.9(12) . . . . ? C18 C19 C21 O11 179.1(9) . . . . ? C23 N5 C22 N4 -2.9(16) . . . . ? C24 N4 C22 N5 1.9(15) . . . . ? C22 N5 C23 C24 2.6(18) . . . . ? N5 C23 C24 N4 -1.2(19) . . . . ? C22 N4 C24 C23 -0.4(18) . . . . ? 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 N4 H4A O18 0.86 2.03 2.862(14) 164.1 . N5 H5 O10 0.86 1.85 2.702(13) 168.2 . O13 H13A O19 0.85 2.19 3.04(2) 172.5 2_665 O13 H13B O1 0.85 1.99 2.769(11) 152.0 . O13 H13B O2 0.85 2.56 3.029(11) 116.2 . O14 H14A O7 0.85 2.01 2.727(11) 140.8 1_455 O14 H14B O13 0.85 2.54 3.220(13) 137.3 2_665 O15 H15A O12 0.85 1.91 2.747(10) 169.5 1_445 O15 H15B O6 0.85 1.97 2.686(11) 140.9 1_545 O17 H17A O18 0.85 2.55 3.11(2) 124.5 . O17 H17B O6 0.85 2.23 2.946(14) 141.7 1_545 O18 H18A O4 0.85 2.27 2.963(12) 138.3 1_455 O18 H18A O2 0.85 2.44 3.096(12) 134.0 . O18 H18B O10 0.85 2.50 3.235(17) 144.6 2_666 O19 H19A O12 0.85 2.13 2.67(2) 121.2 2_765 O19 H19B O12 0.85 2.54 2.965(19) 111.9 1_445 C2 H2 O6 0.93 2.52 3.238(11) 134.2 1_545 C22 H22 O9 0.93 2.53 3.115(15) 121.4 . _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 2.287 _refine_diff_density_min -1.586 _refine_diff_density_rms 0.179 _database_code_depnum_ccdc_archive 'CCDC 899484' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_ccdc899496 #TrackingRef '17741_web_deposit_cif_file_0_YanmeiChen_1360833805.7 (CCDC899496).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H17 N3 O16 Sr Tb, C3 H5 N2, 3(H2 O)' _chemical_formula_sum 'C24 H28 N5 O19 Sr Tb' _chemical_formula_weight 937.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.992(3) _cell_length_b 10.253(3) _cell_length_c 16.044(4) _cell_angle_alpha 81.491(4) _cell_angle_beta 71.916(4) _cell_angle_gamma 88.873(5) _cell_volume 1544.7(7) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 3086 _cell_measurement_theta_min 2.583 _cell_measurement_theta_max 25.888 _exptl_crystal_description flack _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.015 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 924 _exptl_absorpt_coefficient_mu 4.093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3542 _exptl_absorpt_correction_T_max 0.4277 _exptl_absorpt_process_details 'SADABS (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9002 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_sigmaI/netI 0.0608 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 26.00 _reflns_number_total 6049 _reflns_number_gt 5009 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX-II (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. During the refinement, the command 'omit -2 52' was used to omit the weak reflections above 52 degree. Hydrogen atoms of the disordered water molecule O15, o17 o15' and O17' were not observed nor calculated. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6049 _refine_ls_number_parameters 477 _refine_ls_number_restraints 32 _refine_ls_R_factor_all 0.0709 _refine_ls_R_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.1617 _refine_ls_wR_factor_gt 0.1504 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Tb1 Tb 0.51065(3) 0.16034(3) 0.23352(2) 0.02896(15) Uani 1 1 d . . . O1 O 0.2938(5) 0.0606(5) 0.2327(3) 0.0364(11) Uani 1 1 d . . . C1 C 0.3771(7) -0.1493(7) 0.2672(4) 0.0289(14) Uani 1 1 d . . . N1 N 0.4938(6) -0.0840(6) 0.2634(4) 0.0294(12) Uani 1 1 d . . . Sr2 Sr 0.05198(8) -0.09400(10) 0.11875(5) 0.0477(2) Uani 1 1 d D . . O2 O 0.1563(5) -0.1131(5) 0.2454(3) 0.0365(11) Uani 1 1 d . . . N2 N 0.5999(6) 0.2804(6) 0.3291(4) 0.0341(13) Uani 1 1 d . . . C2 C 0.3653(8) -0.2837(7) 0.2841(5) 0.0369(17) Uani 1 1 d . . . H2 H 0.2816 -0.3269 0.2889 0.044 Uiso 1 1 calc R . . O3 O 0.7162(5) 0.0542(6) 0.2513(4) 0.0429(13) Uani 1 1 d . . . N3 N 0.4498(7) 0.2746(6) 0.1029(4) 0.0359(14) Uani 1 1 d . A . C3 C 0.4798(9) -0.3545(8) 0.2938(6) 0.047(2) Uani 1 1 d . . . H3 H 0.4750 -0.4462 0.3047 0.057 Uiso 1 1 calc R . . C4 C 0.5999(8) -0.2878(8) 0.2873(5) 0.0416(18) Uani 1 1 d . . . H4 H 0.6785 -0.3337 0.2930 0.050 Uiso 1 1 calc R . . C23 C 0.9416(12) 0.0992(13) 0.3694(7) 0.076(3) Uani 1 1 d . . . H23 H 0.9546 0.0771 0.3132 0.092 Uiso 1 1 calc R . . O4 O 0.8444(5) -0.1236(6) 0.2570(4) 0.0483(14) Uani 1 1 d . . . C5 C 0.6044(8) -0.1518(8) 0.2722(5) 0.0351(16) Uani 1 1 d . . . O5 O 0.3929(6) 0.1058(6) 0.3893(3) 0.0453(14) Uani 1 1 d . . . C22 C 0.8586(13) 0.0984(14) 0.5079(7) 0.080(4) Uani 1 1 d . . . H22 H 0.8041 0.0744 0.5667 0.096 Uiso 1 1 calc R . . C6 C 0.2656(7) -0.0619(7) 0.2473(4) 0.0310(15) Uani 1 1 d . . . O6 O 0.3539(9) 0.1384(10) 0.5282(4) 0.093(3) Uani 1 1 d . . . O7 O 0.6984(6) 0.3201(5) 0.1582(3) 0.0412(13) Uani 1 1 d . . . C7 C 0.7318(7) -0.0674(8) 0.2600(5) 0.0374(17) Uani 1 1 d . . . C8 C 0.5426(9) 0.2561(8) 0.4164(5) 0.0439(19) Uani 1 1 d . . . O8 O 0.8587(7) 0.4675(7) 0.1574(4) 0.0646(19) Uani 1 1 d . . . O9 O 0.3553(6) 0.3392(5) 0.2605(3) 0.0422(13) Uani 1 1 d . . . C9 C 0.5964(12) 0.3148(11) 0.4716(6) 0.065(3) Uani 1 1 d . . . H9 H 0.5543 0.2975 0.5327 0.078 Uiso 1 1 calc R . . O10 O 0.2148(7) 0.4877(6) 0.2226(5) 0.0613(18) Uani 1 1 d . . . C10 C 0.7096(11) 0.3969(10) 0.4371(6) 0.060(3) Uani 1 1 d . . . H10 H 0.7475 0.4354 0.4740 0.072 Uiso 1 1 calc R . . O11 O 0.6218(5) 0.0784(5) 0.0949(3) 0.0389(12) Uani 1 1 d . . . C11 C 0.7683(10) 0.4230(8) 0.3473(6) 0.048(2) Uani 1 1 d . . . H11 H 0.8462 0.4801 0.3220 0.058 Uiso 1 1 calc R . . C12 C 0.7097(8) 0.3631(7) 0.2945(5) 0.0332(15) Uani 1 1 d . . . O12 O 0.6807(6) 0.1045(7) -0.0532(4) 0.0549(16) Uani 1 1 d . . . C13 C 0.4200(10) 0.1576(10) 0.4485(5) 0.053(2) Uani 1 1 d . . . O13 O 0.1079(10) 0.1420(7) 0.1387(6) 0.083(2) Uani 1 1 d D . . H13A H 0.140(11) 0.1414(18) 0.182(5) 0.100 Uiso 1 1 d D . . H13B H 0.158(10) 0.199(10) 0.097(4) 0.100 Uiso 1 1 d D . . C14 C 0.7621(8) 0.3853(8) 0.1952(5) 0.0431(18) Uani 1 1 d . . . O14 O -0.0475(18) -0.3835(17) -0.0207(11) 0.216(8) Uani 1 1 d . . . H14A H 0.0176 -0.3403 -0.0647 0.259 Uiso 1 1 d R . . H14B H -0.0760 -0.3257 0.0164 0.259 Uiso 1 1 d R . . C15 C 0.3572(9) 0.3703(7) 0.1118(5) 0.0431(19) Uani 1 1 d D . . O15 O -0.1537(11) -0.0663(12) 0.0492(7) 0.039(2) Uani 0.50 1 d P . 1 O15' O -0.1916(15) -0.1414(15) 0.0817(10) 0.059(3) Uiso 0.50 1 d P . 2 O16 O 0.0448(7) -0.3413(7) 0.1617(6) 0.079(2) Uani 1 1 d . . . H16A H -0.0185 -0.3989 0.1670 0.095 Uiso 1 1 d R . . H16B H 0.0955 -0.3960 0.1826 0.095 Uiso 1 1 d R . . O17 O 0.0823(11) -0.1317(12) -0.0460(6) 0.042(3) Uani 0.50 1 d P . 1 O17' O 0.0867(15) -0.2492(14) -0.0124(9) 0.064(3) Uiso 0.50 1 d P . 2 C16' C 0.293(2) 0.4201(18) 0.0483(9) 0.047(5) Uani 0.50 1 d PD A 1 H16' H 0.2228 0.4814 0.0604 0.056 Uiso 0.50 1 calc PR A 1 C17' C 0.3378(19) 0.3761(18) -0.0331(12) 0.051(5) Uiso 0.50 1 d PD A 1 H17' H 0.2995 0.4055 -0.0782 0.061 Uiso 0.50 1 calc PR A 1 C18' C 0.4437(18) 0.2849(18) -0.0423(10) 0.043(6) Uiso 0.50 1 d PD A 1 H18' H 0.4774 0.2541 -0.0965 0.052 Uiso 0.50 1 calc PR A 1 C16 C 0.345(2) 0.4481(19) 0.0369(8) 0.056(8) Uiso 0.50 1 d PD A 2 H16 H 0.2988 0.5277 0.0402 0.067 Uiso 0.50 1 calc PR A 2 C17 C 0.404(2) 0.4033(16) -0.0432(10) 0.052(5) Uani 0.50 1 d PD A 2 H17 H 0.3792 0.4447 -0.0917 0.062 Uiso 0.50 1 calc PR A 2 C18 C 0.496(2) 0.3013(17) -0.0561(8) 0.053(5) Uani 0.50 1 d PD A 2 H18 H 0.5470 0.2799 -0.1114 0.063 Uiso 0.50 1 calc PR A 2 O18 O 0.1258(17) 0.4757(14) 0.4184(7) 0.219(10) Uani 1 1 d . . . H18A H 0.1830 0.4299 0.3806 0.262 Uiso 1 1 d R . . H18B H 0.0809 0.5230 0.3884 0.262 Uiso 1 1 d R . . O19 O 0.9310(11) 0.7139(9) 0.3955(6) 0.101(3) Uani 1 1 d . . . H19A H 0.9659 0.7660 0.3473 0.122 Uiso 1 1 d R . . H19B H 0.8424 0.7094 0.4056 0.122 Uiso 1 1 d R . . C19 C 0.5037(9) 0.2357(7) 0.0231(4) 0.0409(18) Uani 1 1 d D . . C20 C 0.3030(9) 0.4030(7) 0.2045(5) 0.0418(18) Uani 1 1 d . A . C21 C 0.6106(8) 0.1320(9) 0.0202(5) 0.0413(19) Uani 1 1 d . A . N22 N 0.8431(10) 0.0554(9) 0.4418(6) 0.072(2) Uani 1 1 d . . . H22A H 0.7750 0.0031 0.4445 0.086 Uiso 1 1 calc R . . N23 N 0.9694(11) 0.1861(11) 0.4778(7) 0.087(3) Uani 1 1 d . . . H23A H 1.0004 0.2341 0.5079 0.104 Uiso 1 1 calc R . . C24 C 1.0189(13) 0.1809(12) 0.3915(8) 0.080(3) Uani 1 1 d . . . H24 H 1.0973 0.2286 0.3524 0.096 Uiso 1 1 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 Tb1 0.0288(2) 0.0351(2) 0.0240(2) -0.00699(13) -0.00829(14) -0.00227(14) O1 0.033(3) 0.042(3) 0.035(3) -0.004(2) -0.013(2) -0.001(2) C1 0.028(3) 0.040(4) 0.017(3) -0.007(3) -0.003(3) -0.003(3) N1 0.026(3) 0.033(3) 0.029(3) -0.008(2) -0.006(2) 0.000(2) Sr2 0.0331(4) 0.0855(6) 0.0265(4) -0.0054(4) -0.0128(3) -0.0119(4) O2 0.032(3) 0.049(3) 0.032(3) -0.004(2) -0.015(2) -0.010(2) N2 0.038(3) 0.042(3) 0.026(3) -0.006(3) -0.015(3) 0.000(3) C2 0.038(4) 0.041(4) 0.030(4) -0.007(3) -0.007(3) -0.007(3) O3 0.034(3) 0.048(3) 0.052(3) -0.006(3) -0.021(3) -0.001(2) N3 0.050(4) 0.033(3) 0.022(3) 0.000(2) -0.009(3) -0.004(3) C3 0.053(5) 0.037(4) 0.047(5) -0.004(3) -0.011(4) -0.001(4) C4 0.044(4) 0.044(4) 0.039(4) -0.008(3) -0.016(4) 0.006(4) C23 0.072(7) 0.102(9) 0.056(6) -0.024(6) -0.015(6) -0.017(7) O4 0.026(3) 0.061(4) 0.058(4) -0.011(3) -0.013(3) 0.010(2) C5 0.032(4) 0.045(4) 0.029(4) -0.008(3) -0.009(3) 0.006(3) O5 0.047(3) 0.063(4) 0.024(3) -0.005(2) -0.006(2) -0.017(3) C22 0.081(8) 0.113(10) 0.032(5) 0.002(6) -0.004(5) 0.023(7) C6 0.036(4) 0.041(4) 0.015(3) -0.002(3) -0.008(3) -0.003(3) O6 0.100(6) 0.141(8) 0.030(3) -0.005(4) -0.009(4) -0.067(6) O7 0.045(3) 0.051(3) 0.029(3) -0.010(2) -0.011(2) -0.014(3) C7 0.029(4) 0.052(5) 0.032(4) -0.013(3) -0.008(3) 0.002(3) C8 0.053(5) 0.049(5) 0.032(4) -0.002(3) -0.019(4) -0.006(4) O8 0.062(4) 0.075(5) 0.052(4) -0.005(3) -0.010(3) -0.037(4) O9 0.055(3) 0.050(3) 0.029(3) -0.016(2) -0.019(2) 0.012(3) C9 0.082(7) 0.086(7) 0.035(5) -0.010(5) -0.029(5) -0.021(6) O10 0.074(4) 0.058(4) 0.067(4) -0.031(3) -0.035(4) 0.037(3) C10 0.077(7) 0.066(6) 0.050(5) -0.012(4) -0.034(5) -0.014(5) O11 0.035(3) 0.058(3) 0.025(3) -0.014(2) -0.007(2) 0.004(2) C11 0.059(5) 0.039(4) 0.056(5) -0.005(4) -0.032(4) -0.008(4) C12 0.035(4) 0.033(4) 0.035(4) -0.004(3) -0.017(3) 0.002(3) O12 0.040(3) 0.089(5) 0.036(3) -0.028(3) -0.004(3) 0.002(3) C13 0.062(6) 0.071(6) 0.027(4) 0.001(4) -0.017(4) -0.019(5) O13 0.113(7) 0.053(4) 0.086(6) 0.013(4) -0.044(5) 0.008(4) C14 0.043(4) 0.047(4) 0.041(4) -0.012(4) -0.012(4) 0.000(4) O14 0.215(17) 0.253(19) 0.192(16) -0.090(16) -0.053(13) -0.040(16) C15 0.068(5) 0.031(4) 0.031(4) -0.003(3) -0.018(4) 0.007(4) O15 0.037(5) 0.054(7) 0.027(5) -0.002(5) -0.015(4) 0.016(5) O16 0.065(4) 0.067(5) 0.136(7) -0.049(5) -0.060(5) 0.017(4) O17 0.038(6) 0.069(8) 0.022(5) -0.014(5) -0.010(4) 0.002(5) C16' 0.076(16) 0.037(9) 0.027(8) 0.006(7) -0.021(9) 0.018(11) C17 0.066(12) 0.057(12) 0.028(8) 0.022(8) -0.020(8) -0.022(10) C18 0.054(12) 0.068(13) 0.019(8) 0.016(7) 0.002(8) -0.016(11) O18 0.32(2) 0.207(14) 0.076(7) -0.049(8) 0.033(10) -0.187(15) O19 0.135(8) 0.106(7) 0.068(5) 0.010(5) -0.045(5) -0.018(6) C19 0.052(5) 0.041(4) 0.024(4) -0.001(3) -0.005(3) -0.005(4) C20 0.057(5) 0.031(4) 0.040(4) -0.011(3) -0.015(4) -0.005(4) C21 0.038(4) 0.062(5) 0.021(3) -0.015(3) 0.000(3) -0.013(4) N22 0.076(6) 0.076(6) 0.065(6) -0.009(5) -0.025(5) -0.017(5) N23 0.092(7) 0.102(8) 0.095(8) -0.057(7) -0.051(7) 0.021(6) C24 0.078(8) 0.080(8) 0.066(7) -0.006(6) -0.002(6) -0.023(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Tb1 O9 2.380(5) . ? Tb1 O3 2.380(5) . ? Tb1 O5 2.394(5) . ? Tb1 O7 2.406(5) . ? Tb1 O1 2.419(5) . ? Tb1 O11 2.423(5) . ? Tb1 N2 2.472(6) . ? Tb1 N1 2.479(6) . ? Tb1 N3 2.484(6) . ? O1 C6 1.263(9) . ? C1 N1 1.336(9) . ? C1 C2 1.365(10) . ? C1 C6 1.498(10) . ? N1 C5 1.328(9) . ? Sr2 O4 2.507(6) 1_455 ? Sr2 O16 2.523(8) . ? Sr2 O2 2.538(5) . ? Sr2 O12 2.556(6) 2_655 ? Sr2 O13 2.581(8) . ? Sr2 O15 2.619(10) . ? Sr2 O17 2.651(10) . ? Sr2 O15' 2.746(14) . ? Sr2 O17' 2.756(14) . ? Sr2 O15 2.837(11) 2 ? Sr2 O17 2.927(12) 2 ? Sr2 C7 3.330(7) 1_455 ? O2 C6 1.231(8) . ? N2 C12 1.323(9) . ? N2 C8 1.325(9) . ? C2 C3 1.381(12) . ? C2 H2 0.9300 . ? O3 C7 1.246(10) . ? N3 C15 1.327(10) . ? N3 C19 1.343(9) . ? C3 C4 1.360(12) . ? C3 H3 0.9300 . ? C4 C5 1.378(11) . ? C4 H4 0.9300 . ? C23 N22 1.294(13) . ? C23 C24 1.308(15) . ? C23 H23 0.9300 . ? O4 C7 1.245(9) . ? O4 Sr2 2.507(6) 1_655 ? C5 C7 1.499(10) . ? O5 C13 1.253(10) . ? C22 N22 1.259(14) . ? C22 N23 1.359(15) . ? C22 H22 0.9300 . ? O6 C13 1.232(10) . ? O7 C14 1.255(9) . ? C7 Sr2 3.330(7) 1_655 ? C8 C9 1.379(11) . ? C8 C13 1.514(12) . ? O8 C14 1.236(10) . ? O9 C20 1.270(10) . ? C9 C10 1.344(14) . ? C9 H9 0.9300 . ? O10 C20 1.224(10) . ? C10 C11 1.363(13) . ? C10 H10 0.9300 . ? O11 C21 1.279(9) . ? C11 C12 1.383(11) . ? C11 H11 0.9300 . ? C12 C14 1.498(11) . ? O12 C21 1.238(9) . ? O12 Sr2 2.556(6) 2_655 ? O13 H13A 0.850(10) . ? O13 H13B 0.852(10) . ? O14 H14A 0.8667 . ? O14 H14B 0.8834 . ? C15 C16 1.379(9) . ? C15 C16' 1.394(9) . ? C15 C20 1.503(11) . ? O15 Sr2 2.837(11) 2 ? O16 H16A 0.8500 . ? O16 H16B 0.8499 . ? O17 Sr2 2.927(12) 2 ? C16' C17' 1.383(9) . ? C16' H16' 0.9300 . ? C17' C18' 1.387(9) . ? C17' H17' 0.9300 . ? C18' C19 1.391(9) . ? C18' H18' 0.9300 . ? C16 C17 1.379(9) . ? C16 H16 0.9300 . ? C17 C18 1.377(9) . ? C17 H17 0.9300 . ? C18 C19 1.370(9) . ? C18 H18 0.9300 . ? O18 H18A 0.8795 . ? O18 H18B 0.8503 . ? O19 H19A 0.8500 . ? O19 H19B 0.8499 . ? C19 C21 1.488(12) . ? N22 H22A 0.8600 . ? N23 C24 1.326(14) . ? N23 H23A 0.8600 . ? C24 H24 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O9 Tb1 O3 148.00(19) . . ? O9 Tb1 O5 78.5(2) . . ? O3 Tb1 O5 90.3(2) . . ? O9 Tb1 O7 88.0(2) . . ? O3 Tb1 O7 75.73(19) . . ? O5 Tb1 O7 128.67(17) . . ? O9 Tb1 O1 79.19(18) . . ? O3 Tb1 O1 128.41(18) . . ? O5 Tb1 O1 79.24(17) . . ? O7 Tb1 O1 146.39(18) . . ? O9 Tb1 O11 128.62(18) . . ? O3 Tb1 O11 74.86(18) . . ? O5 Tb1 O11 146.6(2) . . ? O7 Tb1 O11 77.10(17) . . ? O1 Tb1 O11 86.83(17) . . ? O9 Tb1 N2 76.14(19) . . ? O3 Tb1 N2 72.0(2) . . ? O5 Tb1 N2 64.82(18) . . ? O7 Tb1 N2 63.87(18) . . ? O1 Tb1 N2 139.57(18) . . ? O11 Tb1 N2 133.52(18) . . ? O9 Tb1 N1 137.33(19) . . ? O3 Tb1 N1 64.65(18) . . ? O5 Tb1 N1 74.51(19) . . ? O7 Tb1 N1 134.62(19) . . ? O1 Tb1 N1 63.86(18) . . ? O11 Tb1 N1 72.12(19) . . ? N2 Tb1 N1 119.04(19) . . ? O9 Tb1 N3 64.35(19) . . ? O3 Tb1 N3 133.4(2) . . ? O5 Tb1 N3 136.3(2) . . ? O7 Tb1 N3 74.2(2) . . ? O1 Tb1 N3 72.20(19) . . ? O11 Tb1 N3 64.30(19) . . ? N2 Tb1 N3 122.4(2) . . ? N1 Tb1 N3 118.44(19) . . ? C6 O1 Tb1 125.2(5) . . ? N1 C1 C2 122.1(7) . . ? N1 C1 C6 113.8(6) . . ? C2 C1 C6 124.0(6) . . ? C5 N1 C1 119.2(6) . . ? C5 N1 Tb1 119.6(5) . . ? C1 N1 Tb1 121.2(5) . . ? O4 Sr2 O16 79.1(2) 1_455 . ? O4 Sr2 O2 74.87(17) 1_455 . ? O16 Sr2 O2 79.5(2) . . ? O4 Sr2 O12 146.22(19) 1_455 2_655 ? O16 Sr2 O12 88.2(2) . 2_655 ? O2 Sr2 O12 72.07(18) . 2_655 ? O4 Sr2 O13 92.9(3) 1_455 . ? O16 Sr2 O13 151.9(2) . . ? O2 Sr2 O13 72.4(2) . . ? O12 Sr2 O13 83.7(3) 2_655 . ? O4 Sr2 O15 79.9(3) 1_455 . ? O16 Sr2 O15 100.5(3) . . ? O2 Sr2 O15 154.3(2) . . ? O12 Sr2 O15 133.5(3) 2_655 . ? O13 Sr2 O15 104.6(3) . . ? O4 Sr2 O17 132.1(3) 1_455 . ? O16 Sr2 O17 88.3(3) . . ? O2 Sr2 O17 147.8(3) . . ? O12 Sr2 O17 77.9(3) 2_655 . ? O13 Sr2 O17 115.9(3) . . ? O15 Sr2 O17 57.1(3) . . ? O4 Sr2 O15' 68.8(3) 1_455 . ? O16 Sr2 O15' 83.5(4) . . ? O2 Sr2 O15' 142.2(3) . . ? O12 Sr2 O15' 141.0(3) 2_655 . ? O13 Sr2 O15' 118.9(4) . . ? O15 Sr2 O15' 18.7(3) . . ? O17 Sr2 O15' 63.9(4) . . ? O4 Sr2 O17' 122.1(3) 1_455 . ? O16 Sr2 O17' 61.7(3) . . ? O2 Sr2 O17' 130.2(3) . . ? O12 Sr2 O17' 76.5(3) 2_655 . ? O13 Sr2 O17' 140.5(4) . . ? O15 Sr2 O17' 68.5(4) . . ? O17 Sr2 O17' 26.7(4) . . ? O15' Sr2 O17' 66.1(4) . . ? O4 Sr2 O15 141.4(2) 1_455 2 ? O16 Sr2 O15 131.0(3) . 2 ? O2 Sr2 O15 127.3(2) . 2 ? O12 Sr2 O15 68.3(3) 2_655 2 ? O13 Sr2 O15 70.1(3) . 2 ? O15 Sr2 O15 71.9(4) . 2 ? O17 Sr2 O15 46.0(3) . 2 ? O15' Sr2 O15 89.0(4) . 2 ? O17' Sr2 O15 70.9(4) . 2 ? O4 Sr2 O17 89.6(2) 1_455 2 ? O16 Sr2 O17 145.6(3) . 2 ? O2 Sr2 O17 128.9(2) . 2 ? O12 Sr2 O17 116.6(3) 2_655 2 ? O13 Sr2 O17 59.9(3) . 2 ? O15 Sr2 O17 45.3(3) . 2 ? O17 Sr2 O17 75.4(4) . 2 ? O15' Sr2 O17 62.2(4) . 2 ? O17' Sr2 O17 99.5(4) . 2 ? O15 Sr2 O17 51.8(3) 2 2 ? O4 Sr2 C7 18.60(19) 1_455 1_455 ? O16 Sr2 C7 92.0(2) . 1_455 ? O2 Sr2 C7 90.23(17) . 1_455 ? O12 Sr2 C7 161.96(18) 2_655 1_455 ? O13 Sr2 C7 87.7(3) . 1_455 ? O15 Sr2 C7 64.1(3) . 1_455 ? O17 Sr2 C7 120.2(3) . 1_455 ? O15' Sr2 C7 56.7(3) . 1_455 ? O17' Sr2 C7 119.3(3) . 1_455 ? O15 Sr2 C7 123.2(2) 2 1_455 ? O17 Sr2 C7 71.6(2) 2 1_455 ? C6 O2 Sr2 128.8(4) . . ? C12 N2 C8 119.3(6) . . ? C12 N2 Tb1 120.8(5) . . ? C8 N2 Tb1 119.8(5) . . ? C1 C2 C3 118.8(7) . . ? C1 C2 H2 120.6 . . ? C3 C2 H2 120.6 . . ? C7 O3 Tb1 124.8(5) . . ? C15 N3 C19 118.8(7) . . ? C15 N3 Tb1 120.5(5) . . ? C19 N3 Tb1 120.6(5) . . ? C4 C3 C2 118.9(7) . . ? C4 C3 H3 120.6 . . ? C2 C3 H3 120.6 . . ? C3 C4 C5 119.7(8) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? N22 C23 C24 105.6(10) . . ? N22 C23 H23 127.2 . . ? C24 C23 H23 127.2 . . ? C7 O4 Sr2 121.5(5) . 1_655 ? N1 C5 C4 121.3(7) . . ? N1 C5 C7 113.9(7) . . ? C4 C5 C7 124.8(7) . . ? C13 O5 Tb1 125.1(5) . . ? N22 C22 N23 107.7(9) . . ? N22 C22 H22 126.1 . . ? N23 C22 H22 126.1 . . ? O2 C6 O1 125.3(7) . . ? O2 C6 C1 118.8(6) . . ? O1 C6 C1 115.9(6) . . ? C14 O7 Tb1 125.4(5) . . ? O4 C7 O3 125.6(7) . . ? O4 C7 C5 117.8(7) . . ? O3 C7 C5 116.6(7) . . ? O4 C7 Sr2 39.9(4) . 1_655 ? O3 C7 Sr2 102.3(5) . 1_655 ? C5 C7 Sr2 126.3(5) . 1_655 ? N2 C8 C9 121.1(8) . . ? N2 C8 C13 114.8(7) . . ? C9 C8 C13 124.1(7) . . ? C20 O9 Tb1 125.2(5) . . ? C10 C9 C8 120.0(9) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 119.2(8) . . ? C9 C10 H10 120.4 . . ? C11 C10 H10 120.4 . . ? C21 O11 Tb1 123.9(5) . . ? C10 C11 C12 118.7(8) . . ? C10 C11 H11 120.6 . . ? C12 C11 H11 120.6 . . ? N2 C12 C11 121.7(7) . . ? N2 C12 C14 114.2(6) . . ? C11 C12 C14 124.1(7) . . ? C21 O12 Sr2 128.7(5) . 2_655 ? O6 C13 O5 126.1(8) . . ? O6 C13 C8 118.4(8) . . ? O5 C13 C8 115.4(7) . . ? Sr2 O13 H13A 111.4(12) . . ? Sr2 O13 H13B 124(8) . . ? H13A O13 H13B 106.1(17) . . ? O8 C14 O7 126.1(8) . . ? O8 C14 C12 118.4(7) . . ? O7 C14 C12 115.4(7) . . ? H14A O14 H14B 103.3 . . ? N3 C15 C16 119.1(11) . . ? N3 C15 C16' 124.6(9) . . ? C16 C15 C16' 23.3(13) . . ? N3 C15 C20 113.6(6) . . ? C16 C15 C20 125.4(11) . . ? C16' C15 C20 120.7(9) . . ? Sr2 O15 Sr2 108.1(4) . 2 ? Sr2 O16 H16A 130.9 . . ? Sr2 O16 H16B 134.8 . . ? H16A O16 H16B 93.8 . . ? Sr2 O17 Sr2 104.6(4) . 2 ? C17' C16' C15 118.4(14) . . ? C17' C16' H16' 120.8 . . ? C15 C16' H16' 120.8 . . ? C16' C17' C18' 114.9(16) . . ? C16' C17' H17' 122.6 . . ? C18' C17' H17' 122.6 . . ? C17' C18' C19 125.2(15) . . ? C17' C18' H18' 117.4 . . ? C19 C18' H18' 117.4 . . ? C15 C16 C17 117.4(15) . . ? C15 C16 H16 121.3 . . ? C17 C16 H16 121.3 . . ? C18 C17 C16 124.5(16) . . ? C18 C17 H17 117.7 . . ? C16 C17 H17 117.7 . . ? C19 C18 C17 111.1(13) . . ? C19 C18 H18 124.5 . . ? C17 C18 H18 124.5 . . ? H18A O18 H18B 105.0 . . ? H19A O19 H19B 107.7 . . ? N3 C19 C18 126.4(10) . . ? N3 C19 C18' 117.4(10) . . ? C18 C19 C18' 21.8(10) . . ? N3 C19 C21 114.0(6) . . ? C18 C19 C21 117.6(10) . . ? C18' C19 C21 128.3(10) . . ? O10 C20 O9 123.6(8) . . ? O10 C20 C15 120.5(8) . . ? O9 C20 C15 115.9(7) . . ? O12 C21 O11 125.5(8) . . ? O12 C21 C19 118.1(8) . . ? O11 C21 C19 116.3(6) . . ? C22 N22 C23 111.9(10) . . ? C22 N22 H22A 124.0 . . ? C23 N22 H22A 124.0 . . ? C24 N23 C22 104.3(9) . . ? C24 N23 H23A 127.9 . . ? C22 N23 H23A 127.9 . . ? C23 C24 N23 110.2(11) . . ? C23 C24 H24 124.9 . . ? N23 C24 H24 124.9 . . ? 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 O9 Tb1 O1 C6 -157.4(5) . . . . ? O3 Tb1 O1 C6 4.5(6) . . . . ? O5 Tb1 O1 C6 -77.2(5) . . . . ? O7 Tb1 O1 C6 133.1(5) . . . . ? O11 Tb1 O1 C6 72.3(5) . . . . ? N2 Tb1 O1 C6 -104.2(6) . . . . ? N1 Tb1 O1 C6 0.7(5) . . . . ? N3 Tb1 O1 C6 136.3(6) . . . . ? C2 C1 N1 C5 3.3(9) . . . . ? C6 C1 N1 C5 -174.1(6) . . . . ? C2 C1 N1 Tb1 -179.6(5) . . . . ? C6 C1 N1 Tb1 3.0(7) . . . . ? O9 Tb1 N1 C5 -152.1(5) . . . . ? O3 Tb1 N1 C5 -1.6(5) . . . . ? O5 Tb1 N1 C5 -99.5(5) . . . . ? O7 Tb1 N1 C5 30.1(6) . . . . ? O1 Tb1 N1 C5 175.1(6) . . . . ? O11 Tb1 N1 C5 79.7(5) . . . . ? N2 Tb1 N1 C5 -50.7(6) . . . . ? N3 Tb1 N1 C5 125.8(5) . . . . ? O9 Tb1 N1 C1 30.8(6) . . . . ? O3 Tb1 N1 C1 -178.7(5) . . . . ? O5 Tb1 N1 C1 83.4(5) . . . . ? O7 Tb1 N1 C1 -147.0(4) . . . . ? O1 Tb1 N1 C1 -2.0(4) . . . . ? O11 Tb1 N1 C1 -97.4(5) . . . . ? N2 Tb1 N1 C1 132.2(5) . . . . ? N3 Tb1 N1 C1 -51.3(5) . . . . ? O4 Sr2 O2 C6 -148.8(6) 1_455 . . . ? O16 Sr2 O2 C6 129.7(6) . . . . ? O12 Sr2 O2 C6 38.2(6) 2_655 . . . ? O13 Sr2 O2 C6 -50.7(6) . . . . ? O15 Sr2 O2 C6 -137.8(8) . . . . ? O17 Sr2 O2 C6 60.2(8) . . . . ? O15' Sr2 O2 C6 -165.5(7) . . . . ? O17' Sr2 O2 C6 91.6(7) . . . . ? O15 Sr2 O2 C6 -4.5(7) 2 . . . ? O17 Sr2 O2 C6 -71.9(7) 2 . . . ? C7 Sr2 O2 C6 -138.2(6) 1_455 . . . ? O9 Tb1 N2 C12 -99.7(6) . . . . ? O3 Tb1 N2 C12 77.6(5) . . . . ? O5 Tb1 N2 C12 176.7(6) . . . . ? O7 Tb1 N2 C12 -5.0(5) . . . . ? O1 Tb1 N2 C12 -153.7(5) . . . . ? O11 Tb1 N2 C12 31.0(7) . . . . ? N1 Tb1 N2 C12 123.5(5) . . . . ? N3 Tb1 N2 C12 -52.9(6) . . . . ? O9 Tb1 N2 C8 84.3(6) . . . . ? O3 Tb1 N2 C8 -98.4(6) . . . . ? O5 Tb1 N2 C8 0.7(6) . . . . ? O7 Tb1 N2 C8 179.0(7) . . . . ? O1 Tb1 N2 C8 30.3(7) . . . . ? O11 Tb1 N2 C8 -145.0(6) . . . . ? N1 Tb1 N2 C8 -52.5(6) . . . . ? N3 Tb1 N2 C8 131.1(6) . . . . ? N1 C1 C2 C3 -2.8(11) . . . . ? C6 C1 C2 C3 174.3(7) . . . . ? O9 Tb1 O3 C7 146.7(6) . . . . ? O5 Tb1 O3 C7 78.4(6) . . . . ? O7 Tb1 O3 C7 -151.6(6) . . . . ? O1 Tb1 O3 C7 1.9(7) . . . . ? O11 Tb1 O3 C7 -71.4(6) . . . . ? N2 Tb1 O3 C7 141.7(6) . . . . ? N1 Tb1 O3 C7 5.7(6) . . . . ? N3 Tb1 O3 C7 -100.4(6) . . . . ? O9 Tb1 N3 C15 -4.2(6) . . . . ? O3 Tb1 N3 C15 -151.4(5) . . . . ? O5 Tb1 N3 C15 30.4(7) . . . . ? O7 Tb1 N3 C15 -99.7(6) . . . . ? O1 Tb1 N3 C15 82.1(6) . . . . ? O11 Tb1 N3 C15 177.3(6) . . . . ? N2 Tb1 N3 C15 -55.9(6) . . . . ? N1 Tb1 N3 C15 127.7(6) . . . . ? O9 Tb1 N3 C19 179.7(6) . . . . ? O3 Tb1 N3 C19 32.4(7) . . . . ? O5 Tb1 N3 C19 -145.8(5) . . . . ? O7 Tb1 N3 C19 84.1(6) . . . . ? O1 Tb1 N3 C19 -94.0(6) . . . . ? O11 Tb1 N3 C19 1.1(5) . . . . ? N2 Tb1 N3 C19 128.0(5) . . . . ? N1 Tb1 N3 C19 -48.5(6) . . . . ? C1 C2 C3 C4 0.7(12) . . . . ? C2 C3 C4 C5 0.7(12) . . . . ? C1 N1 C5 C4 -1.7(10) . . . . ? Tb1 N1 C5 C4 -178.9(5) . . . . ? C1 N1 C5 C7 175.7(6) . . . . ? Tb1 N1 C5 C7 -1.5(8) . . . . ? C3 C4 C5 N1 -0.3(12) . . . . ? C3 C4 C5 C7 -177.4(7) . . . . ? O9 Tb1 O5 C13 -78.3(8) . . . . ? O3 Tb1 O5 C13 71.6(8) . . . . ? O7 Tb1 O5 C13 -0.3(9) . . . . ? O1 Tb1 O5 C13 -159.3(8) . . . . ? O11 Tb1 O5 C13 133.7(7) . . . . ? N2 Tb1 O5 C13 1.7(7) . . . . ? N1 Tb1 O5 C13 135.1(8) . . . . ? N3 Tb1 O5 C13 -109.8(8) . . . . ? Sr2 O2 C6 O1 58.0(9) . . . . ? Sr2 O2 C6 C1 -121.1(6) . . . . ? Tb1 O1 C6 O2 -178.7(5) . . . . ? Tb1 O1 C6 C1 0.5(8) . . . . ? N1 C1 C6 O2 177.0(6) . . . . ? C2 C1 C6 O2 -0.4(10) . . . . ? N1 C1 C6 O1 -2.3(8) . . . . ? C2 C1 C6 O1 -179.6(6) . . . . ? O9 Tb1 O7 C14 79.5(6) . . . . ? O3 Tb1 O7 C14 -72.7(6) . . . . ? O5 Tb1 O7 C14 6.0(7) . . . . ? O1 Tb1 O7 C14 146.5(6) . . . . ? O11 Tb1 O7 C14 -150.1(7) . . . . ? N2 Tb1 O7 C14 4.0(6) . . . . ? N1 Tb1 O7 C14 -102.0(6) . . . . ? N3 Tb1 O7 C14 143.3(7) . . . . ? Sr2 O4 C7 O3 -63.6(10) 1_655 . . . ? Sr2 O4 C7 C5 114.4(6) 1_655 . . . ? Tb1 O3 C7 O4 169.4(6) . . . . ? Tb1 O3 C7 C5 -8.6(9) . . . . ? Tb1 O3 C7 Sr2 133.4(4) . . . 1_655 ? N1 C5 C7 O4 -171.9(7) . . . . ? C4 C5 C7 O4 5.3(11) . . . . ? N1 C5 C7 O3 6.2(10) . . . . ? C4 C5 C7 O3 -176.5(7) . . . . ? N1 C5 C7 Sr2 -125.4(6) . . . 1_655 ? C4 C5 C7 Sr2 51.8(10) . . . 1_655 ? C12 N2 C8 C9 -0.5(13) . . . . ? Tb1 N2 C8 C9 175.5(8) . . . . ? C12 N2 C8 C13 -178.6(7) . . . . ? Tb1 N2 C8 C13 -2.5(10) . . . . ? O3 Tb1 O9 C20 138.0(6) . . . . ? O5 Tb1 O9 C20 -150.5(7) . . . . ? O7 Tb1 O9 C20 79.3(6) . . . . ? O1 Tb1 O9 C20 -69.4(6) . . . . ? O11 Tb1 O9 C20 7.6(7) . . . . ? N2 Tb1 O9 C20 142.9(6) . . . . ? N1 Tb1 O9 C20 -99.1(7) . . . . ? N3 Tb1 O9 C20 5.9(6) . . . . ? N2 C8 C9 C10 -0.8(16) . . . . ? C13 C8 C9 C10 177.1(10) . . . . ? C8 C9 C10 C11 1.3(17) . . . . ? O9 Tb1 O11 C21 3.8(6) . . . . ? O3 Tb1 O11 C21 -151.5(6) . . . . ? O5 Tb1 O11 C21 142.1(5) . . . . ? O7 Tb1 O11 C21 -73.0(6) . . . . ? O1 Tb1 O11 C21 77.2(6) . . . . ? N2 Tb1 O11 C21 -105.9(6) . . . . ? N1 Tb1 O11 C21 140.7(6) . . . . ? N3 Tb1 O11 C21 5.5(5) . . . . ? C9 C10 C11 C12 -0.5(15) . . . . ? C8 N2 C12 C11 1.3(11) . . . . ? Tb1 N2 C12 C11 -174.7(6) . . . . ? C8 N2 C12 C14 -178.3(7) . . . . ? Tb1 N2 C12 C14 5.7(9) . . . . ? C10 C11 C12 N2 -0.8(13) . . . . ? C10 C11 C12 C14 178.8(9) . . . . ? Tb1 O5 C13 O6 174.1(9) . . . . ? Tb1 O5 C13 C8 -3.5(12) . . . . ? N2 C8 C13 O6 -173.9(10) . . . . ? C9 C8 C13 O6 8.1(16) . . . . ? N2 C8 C13 O5 3.8(13) . . . . ? C9 C8 C13 O5 -174.1(10) . . . . ? Tb1 O7 C14 O8 179.9(7) . . . . ? Tb1 O7 C14 C12 -2.6(10) . . . . ? N2 C12 C14 O8 175.5(8) . . . . ? C11 C12 C14 O8 -4.1(13) . . . . ? N2 C12 C14 O7 -2.2(10) . . . . ? C11 C12 C14 O7 178.2(7) . . . . ? C19 N3 C15 C16 -15.8(15) . . . . ? Tb1 N3 C15 C16 168.0(12) . . . . ? C19 N3 C15 C16' 10.9(17) . . . . ? Tb1 N3 C15 C16' -165.3(13) . . . . ? C19 N3 C15 C20 179.0(7) . . . . ? Tb1 N3 C15 C20 2.8(9) . . . . ? O4 Sr2 O15 Sr2 153.3(4) 1_455 . . 2 ? O16 Sr2 O15 Sr2 -129.9(3) . . . 2 ? O2 Sr2 O15 Sr2 142.5(4) . . . 2 ? O12 Sr2 O15 Sr2 -32.2(6) 2_655 . . 2 ? O13 Sr2 O15 Sr2 62.9(4) . . . 2 ? O17 Sr2 O15 Sr2 -48.8(4) . . . 2 ? O15' Sr2 O15 Sr2 -154.9(14) . . . 2 ? O17' Sr2 O15 Sr2 -76.1(4) . . . 2 ? O15 Sr2 O15 Sr2 0.0 2 . . 2 ? O17 Sr2 O15 Sr2 53.7(4) 2 . . 2 ? C7 Sr2 O15 Sr2 143.0(4) 1_455 . . 2 ? O4 Sr2 O17 Sr2 75.8(5) 1_455 . . 2 ? O16 Sr2 O17 Sr2 149.5(3) . . . 2 ? O2 Sr2 O17 Sr2 -143.4(3) . . . 2 ? O12 Sr2 O17 Sr2 -122.0(4) 2_655 . . 2 ? O13 Sr2 O17 Sr2 -45.3(4) . . . 2 ? O15 Sr2 O17 Sr2 45.8(4) . . . 2 ? O15' Sr2 O17 Sr2 65.9(4) . . . 2 ? O17' Sr2 O17 Sr2 154.1(10) . . . 2 ? O15 Sr2 O17 Sr2 -50.5(4) 2 . . 2 ? O17 Sr2 O17 Sr2 0.0 2 . . 2 ? C7 Sr2 O17 Sr2 58.1(4) 1_455 . . 2 ? N3 C15 C16' C17' -6(3) . . . . ? C16 C15 C16' C17' 78(3) . . . . ? C20 C15 C16' C17' -173.4(16) . . . . ? C15 C16' C17' C18' 0(3) . . . . ? C16' C17' C18' C19 1(3) . . . . ? N3 C15 C16 C17 15(3) . . . . ? C16' C15 C16 C17 -95(4) . . . . ? C20 C15 C16 C17 178.7(15) . . . . ? C15 C16 C17 C18 -13(3) . . . . ? C16 C17 C18 C19 10(3) . . . . ? C15 N3 C19 C18 14.3(17) . . . . ? Tb1 N3 C19 C18 -169.5(13) . . . . ? C15 N3 C19 C18' -9.2(14) . . . . ? Tb1 N3 C19 C18' 167.1(10) . . . . ? C15 N3 C19 C21 177.6(7) . . . . ? Tb1 N3 C19 C21 -6.2(9) . . . . ? C17 C18 C19 N3 -11(2) . . . . ? C17 C18 C19 C18' 61(3) . . . . ? C17 C18 C19 C21 -173.5(13) . . . . ? C17' C18' C19 N3 4(2) . . . . ? C17' C18' C19 C18 -117(4) . . . . ? C17' C18' C19 C21 175.7(15) . . . . ? Tb1 O9 C20 O10 174.0(6) . . . . ? Tb1 O9 C20 C15 -6.7(10) . . . . ? N3 C15 C20 O10 -178.5(8) . . . . ? C16 C15 C20 O10 17.3(17) . . . . ? C16' C15 C20 O10 -9.9(16) . . . . ? N3 C15 C20 O9 2.2(11) . . . . ? C16 C15 C20 O9 -161.9(14) . . . . ? C16' C15 C20 O9 170.8(13) . . . . ? Sr2 O12 C21 O11 -52.0(12) 2_655 . . . ? Sr2 O12 C21 C19 128.2(7) 2_655 . . . ? Tb1 O11 C21 O12 169.4(6) . . . . ? Tb1 O11 C21 C19 -10.7(9) . . . . ? N3 C19 C21 O12 -169.4(7) . . . . ? C18 C19 C21 O12 -4.7(15) . . . . ? C18' C19 C21 O12 18.1(16) . . . . ? N3 C19 C21 O11 10.7(10) . . . . ? C18 C19 C21 O11 175.5(12) . . . . ? C18' C19 C21 O11 -161.8(12) . . . . ? N23 C22 N22 C23 5.1(15) . . . . ? C24 C23 N22 C22 -3.8(16) . . . . ? N22 C22 N23 C24 -4.2(14) . . . . ? N22 C23 C24 N23 0.9(17) . . . . ? C22 N23 C24 C23 1.9(15) . . . . ? 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 O13 H13A O1 0.850(10) 2.06(6) 2.779(9) 142(9) . O13 H13B O14 0.852(10) 2.53(10) 3.06(2) 121(10) 2 O14 H14A O8 0.87 2.19 2.653(18) 112.8 2_655 O14 H14A O17 0.87 2.33 2.83(2) 116.7 . O14 H14A O17' 0.87 1.63 1.99(2) 100.9 . O14 H14B O15' 0.88 2.40 3.25(2) 160.9 . O16 H16A O8 0.85 1.91 2.751(9) 169.5 1_445 O16 H16B O10 0.85 1.86 2.706(9) 176.7 1_545 O18 H18A O9 0.88 2.44 3.309(15) 170.3 . O18 H18A O10 0.88 2.44 2.973(13) 119.6 . O18 H18B O19 0.85 2.44 3.14(2) 141.0 1_455 O19 H19A O2 0.85 2.32 3.089(10) 150.3 1_665 O19 H19A O4 0.85 2.33 2.916(10) 126.9 1_565 O19 H19B O6 0.85 2.55 3.179(15) 132.0 2_666 N22 H22A O6 0.86 1.87 2.708(11) 164.8 2_656 N23 H23A O19 0.86 2.02 2.843(12) 160.3 2_766 C2 H2 O10 0.93 2.51 3.236(10) 135.4 1_545 C22 H22 O5 0.93 2.58 3.167(14) 121.1 2_656 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 3.161 _refine_diff_density_min -2.488 _refine_diff_density_rms 0.226 _database_code_depnum_ccdc_archive 'CCDC 899496' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_ccdc899485 #TrackingRef '17742_web_deposit_cif_file_0_YanmeiChen_1360833953.8 (CCDC899485).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H19 Gd N3 O17 Sr, C3 H5 N2, C2 H6 O, 3(H2 O)' _chemical_formula_sum 'C26 H36 Gd N5 O21 Sr' _chemical_formula_weight 999.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.209(2) _cell_length_b 11.125(2) _cell_length_c 17.304(4) _cell_angle_alpha 71.36(3) _cell_angle_beta 74.96(3) _cell_angle_gamma 78.85(3) _cell_volume 1785.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2549 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 27.50 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.859 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 994 _exptl_absorpt_coefficient_mu 3.428 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4261 _exptl_absorpt_correction_T_max 0.5774 _exptl_absorpt_process_details 'SADABS (Bruker, 2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30379 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 27.00 _reflns_number_total 7770 _reflns_number_gt 7034 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX-II (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. During the refinement, the command 'omit -2 54' was used to omit the weak reflections above 54 degree. Hydrogen atoms of the water molecule o17 was not observed nor calculated. Thermal motion of C11 and C10 are restrained by commond 'SIMU'. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+2.1426P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7770 _refine_ls_number_parameters 494 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0300 _refine_ls_R_factor_gt 0.0257 _refine_ls_wR_factor_ref 0.0668 _refine_ls_wR_factor_gt 0.0648 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.793082(14) 0.919417(12) 0.291831(8) 0.02261(5) Uani 1 1 d . . . O1 O 0.6796(2) 0.73990(19) 0.38920(13) 0.0298(5) Uani 1 1 d . . . N1 N 0.5546(2) 0.9111(2) 0.27981(14) 0.0243(5) Uani 1 1 d . . . C1 C 0.4840(3) 0.8167(3) 0.33158(18) 0.0255(6) Uani 1 1 d . . . C1A C 1.0538(3) 1.0412(3) 0.13736(18) 0.0274(6) Uani 1 1 d . . . O2 O 0.5032(2) 0.62648(19) 0.44176(12) 0.0303(5) Uani 1 1 d . . . Sr2 Sr 0.41396(3) 0.59923(3) 0.598187(17) 0.03017(7) Uani 1 1 d . . . N2 N 0.8265(3) 0.8990(2) 0.43429(16) 0.0299(5) Uani 1 1 d . . . C2 C 0.3527(3) 0.8088(3) 0.3283(2) 0.0380(8) Uani 1 1 d . . . H2 H 0.3065 0.7408 0.3641 0.046 Uiso 1 1 calc R . . O3 O 0.7061(2) 1.0856(2) 0.17869(13) 0.0333(5) Uani 1 1 d . . . N3 N 0.9824(2) 0.9418(2) 0.16323(15) 0.0260(5) Uani 1 1 d . . . C3 C 0.2911(4) 0.9042(4) 0.2704(2) 0.0470(9) Uani 1 1 d . . . H3 H 0.2024 0.9016 0.2669 0.056 Uiso 1 1 calc R . . O4 O 0.5384(3) 1.1932(2) 0.11509(15) 0.0456(6) Uani 1 1 d . . . C4 C 0.3630(4) 1.0036(3) 0.2179(2) 0.0407(8) Uani 1 1 d . . . H4 H 0.3228 1.0698 0.1795 0.049 Uiso 1 1 calc R . . N4 N 0.8050(4) 1.5223(3) 0.0744(2) 0.0567(9) Uani 1 1 d . . . H4A H 0.8438 1.5632 0.0951 0.068 Uiso 1 1 calc R . . O5 O 0.9829(2) 0.7657(2) 0.33756(14) 0.0362(5) Uani 1 1 d . . . C5 C 0.4955(3) 1.0026(3) 0.22377(18) 0.0283(6) Uani 1 1 d . . . C6 C 0.7304(6) 1.4659(4) -0.0132(3) 0.0708(14) Uani 1 1 d . . . H6 H 0.7104 1.4624 -0.0619 0.085 Uiso 1 1 calc R . . O6 O 1.0892(3) 0.6425(2) 0.43790(16) 0.0497(6) Uani 1 1 d . . . C7 C 0.5608(3) 0.7199(3) 0.39282(17) 0.0246(6) Uani 1 1 d . . . O7 O 0.6429(2) 1.0656(2) 0.36402(13) 0.0316(5) Uani 1 1 d . . . C8 C 0.5869(3) 1.1023(3) 0.16787(18) 0.0285(6) Uani 1 1 d . . . O8 O 0.5845(3) 1.1572(2) 0.46786(14) 0.0416(6) Uani 1 1 d . . . C9 C 0.9177(4) 0.8076(3) 0.4682(2) 0.0403(8) Uani 1 1 d . . . O9 O 0.8185(2) 0.7656(2) 0.21162(14) 0.0366(5) Uani 1 1 d . . . C10 C 0.9294(6) 0.7857(6) 0.5492(3) 0.0920(19) Uani 1 1 d U . . H10 H 0.9941 0.7219 0.5715 0.110 Uiso 1 1 calc R . . O10 O 0.9430(3) 0.6676(3) 0.11754(18) 0.0533(7) Uani 1 1 d . . . C11 C 0.8449(7) 0.8590(6) 0.5961(3) 0.116(2) Uani 1 1 d U . . H11 H 0.8518 0.8464 0.6508 0.140 Uiso 1 1 calc R . . O11 O 0.9299(2) 1.0922(2) 0.26022(13) 0.0326(5) Uani 1 1 d . . . C12 C 0.7484(6) 0.9527(5) 0.5615(3) 0.090(2) Uani 1 1 d . . . H12 H 0.6879 1.0020 0.5930 0.108 Uiso 1 1 calc R . . O12 O 1.0748(3) 1.2254(2) 0.17017(17) 0.0518(7) Uani 1 1 d . . . C13 C 0.7440(4) 0.9711(3) 0.4801(2) 0.0398(8) Uani 1 1 d . . . O13 O 0.6711(3) 0.5533(4) 0.5978(3) 0.0950(13) Uani 1 1 d . . . H13A H 0.6905 0.5335 0.6455 0.114 Uiso 1 1 d R . . H13B H 0.7213 0.4881 0.5864 0.114 Uiso 1 1 d R . . C14 C 1.0039(3) 0.7310(3) 0.4112(2) 0.0334(7) Uani 1 1 d . . . O14 O 0.1863(3) 0.7053(3) 0.66872(19) 0.0576(8) Uani 1 1 d . . . H14A H 0.1229 0.6575 0.6857 0.069 Uiso 1 1 d R . . H14B H 0.1471 0.7625 0.6927 0.069 Uiso 1 1 d R . . C15 C 0.6478(3) 1.0735(3) 0.43468(19) 0.0319(7) Uani 1 1 d . . . O15 O 0.4690(4) 0.6901(3) 0.70873(19) 0.0549(8) Uani 1 1 d . . . H15A H 0.447(5) 0.767(5) 0.693(3) 0.082 Uiso 1 1 d . . . H15B H 0.542(6) 0.699(5) 0.716(3) 0.082 Uiso 1 1 d . . . C16 C 1.0086(3) 0.8581(3) 0.11865(19) 0.0295(6) Uani 1 1 d . . . O16 O 0.2020(3) 0.5215(2) 0.57769(17) 0.0509(7) Uani 1 1 d . . . H16A H 0.1577 0.5428 0.5390 0.061 Uiso 1 1 d R . . H16B H 0.2135 0.4430 0.5794 0.061 Uiso 1 1 d R . . C17 C 1.1106(3) 0.8702(3) 0.0467(2) 0.0380(7) Uani 1 1 d . . . H17 H 1.1290 0.8101 0.0171 0.046 Uiso 1 1 calc R . . O17 O 0.3558(3) 0.4247(2) 0.73611(14) 0.0428(6) Uani 1 1 d . . . C18 C 1.1841(4) 0.9731(4) 0.0200(2) 0.0423(8) Uani 1 1 d . . . H18 H 1.2526 0.9835 -0.0282 0.051 Uiso 1 1 calc R . . O18 O 0.4465(4) 0.6235(5) 0.1709(3) 0.1117(16) Uani 1 1 d . . . H18D H 0.4581 0.6186 0.2188 0.168 Uiso 1 1 d R . . C19 C 1.1557(3) 1.0606(3) 0.0654(2) 0.0355(7) Uani 1 1 d . . . H19 H 1.2037 1.1310 0.0480 0.043 Uiso 1 1 calc R . . O19 O 0.0433(4) 0.4300(3) 0.2280(2) 0.0874(11) Uani 1 1 d . . . H19A H 0.0062 0.4953 0.1960 0.105 Uiso 1 1 d R . . H19C H 0.0535 0.3592 0.2170 0.105 Uiso 1 1 d R . . C20 C 0.9166(3) 0.7548(3) 0.1515(2) 0.0337(7) Uani 1 1 d . . . O20 O 0.1837(4) 0.5854(5) 0.2664(3) 0.132(2) Uani 1 1 d . . . H20A H 0.1359 0.6400 0.2905 0.159 Uiso 1 1 d R . . H20B H 0.2373 0.6245 0.2230 0.159 Uiso 1 1 d R . . C21 C 1.0168(3) 1.1283(3) 0.19309(19) 0.0309(6) Uani 1 1 d . . . O21 O 0.6628(8) 0.6412(8) 0.8047(5) 0.235(4) Uani 1 1 d . . . H21A H 0.6856 0.6922 0.8251 0.282 Uiso 1 1 d R . . H21B H 0.7342 0.5961 0.7866 0.282 Uiso 1 1 d R . . C22 C 0.8002(6) 1.5505(4) -0.0063(3) 0.0716(15) Uani 1 1 d . . . H22 H 0.8385 1.6169 -0.0495 0.086 Uiso 1 1 calc R . . N23 N 0.6945(4) 1.3860(3) 0.0646(2) 0.0519(8) Uani 1 1 d . . . H23 H 0.6490 1.3223 0.0776 0.062 Uiso 1 1 calc R . . C24 C 0.7405(5) 1.4221(4) 0.1164(3) 0.0569(11) Uani 1 1 d . . . H24 H 0.7295 1.3832 0.1736 0.068 Uiso 1 1 calc R . . C25 C 0.4428(11) 0.7157(12) 0.1045(7) 0.189(5) Uani 1 1 d . . . H25A H 0.3522 0.7615 0.1158 0.227 Uiso 1 1 calc R . . H25B H 0.4406 0.6743 0.0633 0.227 Uiso 1 1 calc R . . C26 C 0.5366(6) 0.8254(8) 0.0536(6) 0.148(4) Uani 1 1 d . . . H26A H 0.6105 0.8168 0.0805 0.222 Uiso 1 1 calc R . . H26B H 0.4834 0.9072 0.0515 0.222 Uiso 1 1 calc R . . H26C H 0.5728 0.8188 -0.0022 0.222 Uiso 1 1 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 Gd1 0.02407(8) 0.02020(8) 0.02274(8) -0.00581(5) -0.00215(5) -0.00514(5) O1 0.0313(11) 0.0237(10) 0.0300(11) 0.0002(8) -0.0063(9) -0.0069(8) N1 0.0265(12) 0.0212(11) 0.0236(12) -0.0043(9) -0.0032(9) -0.0059(9) C1 0.0292(14) 0.0204(13) 0.0261(14) -0.0078(11) -0.0012(11) -0.0055(11) C1A 0.0259(14) 0.0284(15) 0.0268(14) -0.0061(12) -0.0047(11) -0.0048(11) O2 0.0383(12) 0.0224(10) 0.0252(10) -0.0028(8) 0.0015(9) -0.0105(9) Sr2 0.04129(17) 0.02327(14) 0.02321(14) -0.00563(11) -0.00227(12) -0.00543(12) N2 0.0333(13) 0.0264(13) 0.0301(13) -0.0085(10) -0.0078(11) -0.0018(10) C2 0.0331(17) 0.0364(18) 0.0407(18) -0.0025(14) -0.0046(14) -0.0140(14) O3 0.0334(12) 0.0306(11) 0.0306(11) 0.0014(9) -0.0055(9) -0.0107(9) N3 0.0258(12) 0.0272(12) 0.0251(12) -0.0087(10) -0.0036(10) -0.0034(10) C3 0.0347(18) 0.050(2) 0.054(2) -0.0001(17) -0.0161(16) -0.0157(16) O4 0.0534(15) 0.0347(13) 0.0444(14) 0.0110(10) -0.0237(12) -0.0155(11) C4 0.0396(18) 0.0384(18) 0.0422(19) 0.0003(15) -0.0172(15) -0.0088(15) N4 0.070(2) 0.049(2) 0.059(2) -0.0255(17) -0.0010(18) -0.0265(17) O5 0.0332(12) 0.0383(12) 0.0344(12) -0.0120(10) -0.0051(9) 0.0021(9) C5 0.0315(15) 0.0276(15) 0.0256(14) -0.0050(12) -0.0079(12) -0.0051(12) C6 0.122(4) 0.055(3) 0.042(2) -0.0115(19) -0.007(2) -0.043(3) O6 0.0449(14) 0.0464(15) 0.0512(15) -0.0113(12) -0.0165(12) 0.0137(12) C7 0.0309(15) 0.0204(13) 0.0214(13) -0.0079(11) 0.0005(11) -0.0053(11) O7 0.0377(12) 0.0269(11) 0.0298(11) -0.0112(9) -0.0059(9) 0.0009(9) C8 0.0383(17) 0.0245(14) 0.0233(14) -0.0039(11) -0.0082(12) -0.0078(12) O8 0.0606(16) 0.0265(11) 0.0308(12) -0.0119(9) 0.0002(11) 0.0034(10) C9 0.047(2) 0.0367(18) 0.0384(18) -0.0116(14) -0.0169(15) 0.0053(15) O9 0.0392(12) 0.0347(12) 0.0390(12) -0.0177(10) 0.0020(10) -0.0133(10) C10 0.120(4) 0.101(4) 0.060(3) -0.045(3) -0.059(3) 0.066(3) O10 0.0617(17) 0.0470(15) 0.0619(17) -0.0375(14) 0.0048(13) -0.0183(13) C11 0.164(5) 0.128(5) 0.060(3) -0.056(3) -0.067(3) 0.084(4) O11 0.0360(12) 0.0319(11) 0.0318(11) -0.0144(9) 0.0024(9) -0.0121(9) C12 0.127(5) 0.094(4) 0.051(3) -0.045(3) -0.044(3) 0.059(4) O12 0.0628(17) 0.0364(14) 0.0558(16) -0.0192(12) 0.0132(13) -0.0295(12) C13 0.052(2) 0.0350(18) 0.0323(17) -0.0149(14) -0.0102(15) 0.0060(15) O13 0.0523(19) 0.144(4) 0.121(3) -0.097(3) -0.008(2) 0.000(2) C14 0.0279(15) 0.0318(16) 0.0392(17) -0.0085(13) -0.0070(13) -0.0039(13) O14 0.0477(15) 0.0490(16) 0.079(2) -0.0394(15) 0.0111(14) -0.0105(12) C15 0.0394(17) 0.0230(15) 0.0291(15) -0.0066(12) 0.0003(13) -0.0056(13) O15 0.081(2) 0.0386(14) 0.0514(16) -0.0153(13) -0.0287(16) 0.0025(15) C16 0.0297(15) 0.0304(16) 0.0297(15) -0.0126(12) -0.0053(12) -0.0010(12) O16 0.0571(16) 0.0358(14) 0.0669(18) -0.0162(12) -0.0291(14) 0.0020(12) C17 0.0357(17) 0.0444(19) 0.0368(17) -0.0216(15) -0.0016(14) -0.0025(14) O17 0.0597(16) 0.0359(13) 0.0300(12) -0.0041(10) -0.0028(11) -0.0175(11) C18 0.0368(18) 0.053(2) 0.0336(17) -0.0163(16) 0.0076(14) -0.0105(16) O18 0.089(3) 0.140(4) 0.091(3) 0.016(3) -0.041(2) -0.030(3) C19 0.0327(16) 0.0388(18) 0.0318(16) -0.0086(14) 0.0011(13) -0.0101(14) O19 0.102(3) 0.062(2) 0.103(3) -0.024(2) -0.022(2) -0.020(2) C20 0.0396(17) 0.0322(16) 0.0330(16) -0.0139(13) -0.0075(14) -0.0055(13) O20 0.075(3) 0.185(5) 0.178(5) -0.136(4) 0.024(3) -0.035(3) C21 0.0305(15) 0.0275(15) 0.0328(16) -0.0061(12) -0.0048(12) -0.0063(12) O21 0.244(9) 0.272(10) 0.223(8) -0.113(8) -0.133(7) 0.076(8) C22 0.109(4) 0.051(3) 0.050(3) -0.016(2) 0.015(2) -0.040(3) N23 0.070(2) 0.0369(17) 0.0472(18) -0.0078(14) -0.0011(16) -0.0247(16) C24 0.078(3) 0.050(2) 0.043(2) -0.0142(18) -0.003(2) -0.020(2) C25 0.183(10) 0.228(13) 0.186(11) -0.042(10) -0.123(9) -0.010(9) C26 0.061(4) 0.155(7) 0.278(12) -0.145(8) -0.003(5) -0.034(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Gd1 O7 2.429(2) . ? Gd1 O1 2.429(2) . ? Gd1 O11 2.433(2) . ? Gd1 O5 2.440(2) . ? Gd1 O3 2.448(2) . ? Gd1 O9 2.467(2) . ? Gd1 N2 2.509(3) . ? Gd1 N1 2.518(2) . ? Gd1 N3 2.520(3) . ? O1 C7 1.257(3) . ? N1 C5 1.332(4) . ? N1 C1 1.334(4) . ? C1 C2 1.377(4) . ? C1 C7 1.507(4) . ? C1A N3 1.334(4) . ? C1A C19 1.387(4) . ? C1A C21 1.509(4) . ? O2 C7 1.248(3) . ? O2 Sr2 2.560(2) . ? O2 Sr2 2.736(2) 2_666 ? Sr2 O17 2.563(2) . ? Sr2 O13 2.574(3) . ? Sr2 O14 2.583(3) . ? Sr2 O8 2.584(2) 2_676 ? Sr2 O16 2.622(3) . ? Sr2 O15 2.648(3) . ? Sr2 O2 2.736(2) 2_666 ? Sr2 C7 3.412(3) . ? N2 C13 1.334(4) . ? N2 C9 1.335(4) . ? C2 C3 1.384(5) . ? C2 H2 0.9300 . ? O3 C8 1.248(4) . ? N3 C16 1.337(4) . ? C3 C4 1.383(5) . ? C3 H3 0.9300 . ? O4 C8 1.247(4) . ? C4 C5 1.381(4) . ? C4 H4 0.9300 . ? N4 C24 1.313(5) . ? N4 C22 1.341(6) . ? N4 H4A 0.8600 . ? O5 C14 1.270(4) . ? C5 C8 1.511(4) . ? C6 C22 1.335(6) . ? C6 N23 1.358(5) . ? C6 H6 0.9300 . ? O6 C14 1.236(4) . ? O7 C15 1.268(4) . ? O8 C15 1.237(4) . ? O8 Sr2 2.584(2) 2_676 ? C9 C10 1.376(5) . ? C9 C14 1.507(5) . ? O9 C20 1.261(4) . ? C10 C11 1.363(7) . ? C10 H10 0.9300 . ? O10 C20 1.241(4) . ? C11 C12 1.388(6) . ? C11 H11 0.9300 . ? O11 C21 1.265(4) . ? C12 C13 1.368(5) . ? C12 H12 0.9300 . ? O12 C21 1.236(4) . ? C13 C15 1.509(5) . ? O13 H13A 0.8499 . ? O13 H13B 0.8502 . ? O14 H14A 0.8500 . ? O14 H14B 0.8501 . ? O15 H15A 0.82(5) . ? O15 H15B 0.81(5) . ? C16 C17 1.388(4) . ? C16 C20 1.501(4) . ? O16 H16A 0.8500 . ? O16 H16B 0.8499 . ? C17 C18 1.379(5) . ? C17 H17 0.9300 . ? C18 C19 1.382(5) . ? C18 H18 0.9300 . ? O18 C25 1.276(11) . ? O18 H18D 0.8500 . ? C19 H19 0.9300 . ? O19 H19A 0.8500 . ? O19 H19C 0.8499 . ? O20 H20A 0.8500 . ? O20 H20B 0.8499 . ? O21 H21A 0.8502 . ? O21 H21B 0.8498 . ? C22 H22 0.9300 . ? N23 C24 1.307(5) . ? N23 H23 0.8600 . ? C24 H24 0.9300 . ? C25 C26 1.585(13) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O7 Gd1 O1 91.04(8) . . ? O7 Gd1 O11 77.04(7) . . ? O1 Gd1 O11 151.46(7) . . ? O7 Gd1 O5 127.48(8) . . ? O1 Gd1 O5 77.13(8) . . ? O11 Gd1 O5 89.59(8) . . ? O7 Gd1 O3 77.29(8) . . ? O1 Gd1 O3 127.10(7) . . ? O11 Gd1 O3 75.96(8) . . ? O5 Gd1 O3 148.15(8) . . ? O7 Gd1 O9 148.28(8) . . ? O1 Gd1 O9 74.93(7) . . ? O11 Gd1 O9 127.21(7) . . ? O5 Gd1 O9 77.67(8) . . ? O3 Gd1 O9 88.60(8) . . ? O7 Gd1 N2 63.88(8) . . ? O1 Gd1 N2 72.40(8) . . ? O11 Gd1 N2 79.07(8) . . ? O5 Gd1 N2 63.76(8) . . ? O3 Gd1 N2 137.53(8) . . ? O9 Gd1 N2 133.69(8) . . ? O7 Gd1 N1 73.53(8) . . ? O1 Gd1 N1 63.83(8) . . ? O11 Gd1 N1 133.76(8) . . ? O5 Gd1 N1 136.65(8) . . ? O3 Gd1 N1 63.37(8) . . ? O9 Gd1 N1 74.75(8) . . ? N2 Gd1 N1 116.87(8) . . ? O7 Gd1 N3 135.30(8) . . ? O1 Gd1 N3 133.58(8) . . ? O11 Gd1 N3 63.97(8) . . ? O5 Gd1 N3 75.20(8) . . ? O3 Gd1 N3 72.95(8) . . ? O9 Gd1 N3 63.25(8) . . ? N2 Gd1 N3 124.21(8) . . ? N1 Gd1 N3 118.90(8) . . ? C7 O1 Gd1 125.30(18) . . ? C5 N1 C1 119.1(3) . . ? C5 N1 Gd1 120.70(18) . . ? C1 N1 Gd1 120.17(19) . . ? N1 C1 C2 122.4(3) . . ? N1 C1 C7 114.3(2) . . ? C2 C1 C7 123.3(3) . . ? N3 C1A C19 122.0(3) . . ? N3 C1A C21 114.9(2) . . ? C19 C1A C21 123.1(3) . . ? C7 O2 Sr2 123.56(19) . . ? C7 O2 Sr2 115.77(18) . 2_666 ? Sr2 O2 Sr2 113.89(8) . 2_666 ? O2 Sr2 O17 140.68(7) . . ? O2 Sr2 O13 82.01(11) . . ? O17 Sr2 O13 92.34(12) . . ? O2 Sr2 O14 126.95(9) . . ? O17 Sr2 O14 79.07(9) . . ? O13 Sr2 O14 142.15(10) . . ? O2 Sr2 O8 75.36(7) . 2_676 ? O17 Sr2 O8 143.95(8) . 2_676 ? O13 Sr2 O8 94.82(12) . 2_676 ? O14 Sr2 O8 73.71(9) . 2_676 ? O2 Sr2 O16 84.90(8) . . ? O17 Sr2 O16 78.80(9) . . ? O13 Sr2 O16 146.67(10) . . ? O14 Sr2 O16 68.09(9) . . ? O8 Sr2 O16 111.29(9) 2_676 . ? O2 Sr2 O15 134.85(9) . . ? O17 Sr2 O15 76.55(9) . . ? O13 Sr2 O15 69.48(11) . . ? O14 Sr2 O15 72.67(10) . . ? O8 Sr2 O15 73.10(9) 2_676 . ? O16 Sr2 O15 136.73(10) . . ? O2 Sr2 O2 66.11(8) . 2_666 ? O17 Sr2 O2 74.80(7) . 2_666 ? O13 Sr2 O2 75.23(10) . 2_666 ? O14 Sr2 O2 135.12(8) . 2_666 ? O8 Sr2 O2 141.09(7) 2_676 2_666 ? O16 Sr2 O2 71.44(8) . 2_666 ? O15 Sr2 O2 132.94(8) . 2_666 ? O2 Sr2 C7 17.75(7) . . ? O17 Sr2 C7 156.04(7) . . ? O13 Sr2 C7 77.10(11) . . ? O14 Sr2 C7 122.20(9) . . ? O8 Sr2 C7 59.41(7) 2_676 . ? O16 Sr2 C7 98.16(8) . . ? O15 Sr2 C7 118.14(9) . . ? O2 Sr2 C7 81.68(7) 2_666 . ? C13 N2 C9 119.2(3) . . ? C13 N2 Gd1 120.2(2) . . ? C9 N2 Gd1 120.3(2) . . ? C1 C2 C3 118.5(3) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C8 O3 Gd1 125.12(18) . . ? C1A N3 C16 119.5(3) . . ? C1A N3 Gd1 119.60(19) . . ? C16 N3 Gd1 120.81(19) . . ? C4 C3 C2 119.2(3) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C5 C4 C3 118.7(3) . . ? C5 C4 H4 120.7 . . ? C3 C4 H4 120.7 . . ? C24 N4 C22 108.6(4) . . ? C24 N4 H4A 125.7 . . ? C22 N4 H4A 125.7 . . ? C14 O5 Gd1 124.6(2) . . ? N1 C5 C4 122.1(3) . . ? N1 C5 C8 113.9(3) . . ? C4 C5 C8 123.9(3) . . ? C22 C6 N23 106.5(4) . . ? C22 C6 H6 126.7 . . ? N23 C6 H6 126.7 . . ? O2 C7 O1 125.4(3) . . ? O2 C7 C1 118.2(3) . . ? O1 C7 C1 116.4(2) . . ? O2 C7 Sr2 38.69(14) . . ? O1 C7 Sr2 107.59(18) . . ? C1 C7 Sr2 122.70(17) . . ? C15 O7 Gd1 125.38(19) . . ? O4 C8 O3 125.5(3) . . ? O4 C8 C5 118.0(3) . . ? O3 C8 C5 116.4(2) . . ? C15 O8 Sr2 125.8(2) . 2_676 ? N2 C9 C10 121.8(3) . . ? N2 C9 C14 114.6(3) . . ? C10 C9 C14 123.5(3) . . ? C20 O9 Gd1 124.5(2) . . ? C11 C10 C9 119.0(4) . . ? C11 C10 H10 120.5 . . ? C9 C10 H10 120.5 . . ? C10 C11 C12 119.2(4) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? C21 O11 Gd1 124.7(2) . . ? C13 C12 C11 118.7(4) . . ? C13 C12 H12 120.6 . . ? C11 C12 H12 120.6 . . ? N2 C13 C12 122.0(3) . . ? N2 C13 C15 114.5(3) . . ? C12 C13 C15 123.5(3) . . ? Sr2 O13 H13A 115.0 . . ? Sr2 O13 H13B 123.1 . . ? H13A O13 H13B 92.3 . . ? O6 C14 O5 125.2(3) . . ? O6 C14 C9 119.1(3) . . ? O5 C14 C9 115.7(3) . . ? Sr2 O14 H14A 112.8 . . ? Sr2 O14 H14B 146.9 . . ? H14A O14 H14B 98.5 . . ? O8 C15 O7 126.4(3) . . ? O8 C15 C13 118.3(3) . . ? O7 C15 C13 115.2(3) . . ? Sr2 O15 H15A 105(4) . . ? Sr2 O15 H15B 130(4) . . ? H15A O15 H15B 93(5) . . ? N3 C16 C17 121.7(3) . . ? N3 C16 C20 114.5(3) . . ? C17 C16 C20 123.8(3) . . ? Sr2 O16 H16A 134.5 . . ? Sr2 O16 H16B 113.9 . . ? H16A O16 H16B 92.6 . . ? C18 C17 C16 118.6(3) . . ? C18 C17 H17 120.7 . . ? C16 C17 H17 120.7 . . ? C17 C18 C19 119.7(3) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C25 O18 H18D 133.1 . . ? C18 C19 C1A 118.5(3) . . ? C18 C19 H19 120.8 . . ? C1A C19 H19 120.8 . . ? H19A O19 H19C 117.6 . . ? O10 C20 O9 126.2(3) . . ? O10 C20 C16 117.7(3) . . ? O9 C20 C16 116.1(3) . . ? H20A O20 H20B 108.2 . . ? O12 C21 O11 126.4(3) . . ? O12 C21 C1A 117.8(3) . . ? O11 C21 C1A 115.8(3) . . ? H21A O21 H21B 108.9 . . ? C6 C22 N4 107.6(4) . . ? C6 C22 H22 126.2 . . ? N4 C22 H22 126.2 . . ? C24 N23 C6 108.6(3) . . ? C24 N23 H23 125.7 . . ? C6 N23 H23 125.7 . . ? N23 C24 N4 108.6(4) . . ? N23 C24 H24 125.7 . . ? N4 C24 H24 125.7 . . ? O18 C25 C26 133.6(8) . . ? O18 C25 H25A 103.8 . . ? C26 C25 H25A 103.8 . . ? O18 C25 H25B 103.8 . . ? C26 C25 H25B 103.8 . . ? H25A C25 H25B 105.4 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O7 Gd1 O1 C7 70.8(2) . . . . ? O11 Gd1 O1 C7 134.9(2) . . . . ? O5 Gd1 O1 C7 -160.9(2) . . . . ? O3 Gd1 O1 C7 -4.0(3) . . . . ? O9 Gd1 O1 C7 -80.4(2) . . . . ? N2 Gd1 O1 C7 132.9(2) . . . . ? N1 Gd1 O1 C7 -0.2(2) . . . . ? N3 Gd1 O1 C7 -106.3(2) . . . . ? O7 Gd1 N1 C5 79.1(2) . . . . ? O1 Gd1 N1 C5 178.7(2) . . . . ? O11 Gd1 N1 C5 26.5(3) . . . . ? O5 Gd1 N1 C5 -153.2(2) . . . . ? O3 Gd1 N1 C5 -4.6(2) . . . . ? O9 Gd1 N1 C5 -100.9(2) . . . . ? N2 Gd1 N1 C5 127.5(2) . . . . ? N3 Gd1 N1 C5 -54.0(2) . . . . ? O7 Gd1 N1 C1 -98.6(2) . . . . ? O1 Gd1 N1 C1 0.9(2) . . . . ? O11 Gd1 N1 C1 -151.28(19) . . . . ? O5 Gd1 N1 C1 29.0(3) . . . . ? O3 Gd1 N1 C1 177.6(2) . . . . ? O9 Gd1 N1 C1 81.4(2) . . . . ? N2 Gd1 N1 C1 -50.3(2) . . . . ? N3 Gd1 N1 C1 128.2(2) . . . . ? C5 N1 C1 C2 1.3(4) . . . . ? Gd1 N1 C1 C2 179.2(2) . . . . ? C5 N1 C1 C7 -179.2(2) . . . . ? Gd1 N1 C1 C7 -1.4(3) . . . . ? C7 O2 Sr2 O17 -156.4(2) . . . . ? Sr2 O2 Sr2 O17 -6.57(16) 2_666 . . . ? C7 O2 Sr2 O13 -72.5(2) . . . . ? Sr2 O2 Sr2 O13 77.33(12) 2_666 . . . ? C7 O2 Sr2 O14 80.7(2) . . . . ? Sr2 O2 Sr2 O14 -129.53(10) 2_666 . . . ? C7 O2 Sr2 O8 24.7(2) . . . 2_676 ? Sr2 O2 Sr2 O8 174.47(11) 2_666 . . 2_676 ? C7 O2 Sr2 O16 138.2(2) . . . . ? Sr2 O2 Sr2 O16 -71.94(9) 2_666 . . . ? C7 O2 Sr2 O15 -22.2(3) . . . . ? Sr2 O2 Sr2 O15 127.61(11) 2_666 . . . ? C7 O2 Sr2 O2 -149.8(3) . . . 2_666 ? Sr2 O2 Sr2 O2 0.0 2_666 . . 2_666 ? Sr2 O2 Sr2 C7 149.8(3) 2_666 . . . ? C7 O2 Sr2 Sr2 -149.8(3) . . . 2_666 ? O7 Gd1 N2 C13 3.3(2) . . . . ? O1 Gd1 N2 C13 -96.8(3) . . . . ? O11 Gd1 N2 C13 84.2(3) . . . . ? O5 Gd1 N2 C13 179.2(3) . . . . ? O3 Gd1 N2 C13 29.4(3) . . . . ? O9 Gd1 N2 C13 -144.0(2) . . . . ? N1 Gd1 N2 C13 -49.6(3) . . . . ? N3 Gd1 N2 C13 132.0(2) . . . . ? O7 Gd1 N2 C9 176.7(3) . . . . ? O1 Gd1 N2 C9 76.5(3) . . . . ? O11 Gd1 N2 C9 -102.5(3) . . . . ? O5 Gd1 N2 C9 -7.5(2) . . . . ? O3 Gd1 N2 C9 -157.3(2) . . . . ? O9 Gd1 N2 C9 29.3(3) . . . . ? N1 Gd1 N2 C9 123.7(2) . . . . ? N3 Gd1 N2 C9 -54.7(3) . . . . ? N1 C1 C2 C3 -1.7(5) . . . . ? C7 C1 C2 C3 178.9(3) . . . . ? O7 Gd1 O3 C8 -71.4(2) . . . . ? O1 Gd1 O3 C8 10.1(3) . . . . ? O11 Gd1 O3 C8 -151.0(3) . . . . ? O5 Gd1 O3 C8 143.6(2) . . . . ? O9 Gd1 O3 C8 79.9(2) . . . . ? N2 Gd1 O3 C8 -95.3(3) . . . . ? N1 Gd1 O3 C8 6.3(2) . . . . ? N3 Gd1 O3 C8 142.3(3) . . . . ? C19 C1A N3 C16 -0.3(4) . . . . ? C21 C1A N3 C16 -179.3(3) . . . . ? C19 C1A N3 Gd1 -177.6(2) . . . . ? C21 C1A N3 Gd1 3.4(3) . . . . ? O7 Gd1 N3 C1A 25.8(3) . . . . ? O1 Gd1 N3 C1A -158.41(19) . . . . ? O11 Gd1 N3 C1A -6.2(2) . . . . ? O5 Gd1 N3 C1A -103.1(2) . . . . ? O3 Gd1 N3 C1A 76.2(2) . . . . ? O9 Gd1 N3 C1A 173.4(2) . . . . ? N2 Gd1 N3 C1A -60.2(2) . . . . ? N1 Gd1 N3 C1A 121.4(2) . . . . ? O7 Gd1 N3 C16 -151.5(2) . . . . ? O1 Gd1 N3 C16 24.3(3) . . . . ? O11 Gd1 N3 C16 176.6(2) . . . . ? O5 Gd1 N3 C16 79.6(2) . . . . ? O3 Gd1 N3 C16 -101.1(2) . . . . ? O9 Gd1 N3 C16 -3.8(2) . . . . ? N2 Gd1 N3 C16 122.5(2) . . . . ? N1 Gd1 N3 C16 -55.9(2) . . . . ? C1 C2 C3 C4 0.2(6) . . . . ? C2 C3 C4 C5 1.5(6) . . . . ? O7 Gd1 O5 C14 14.4(3) . . . . ? O1 Gd1 O5 C14 -66.9(2) . . . . ? O11 Gd1 O5 C14 87.6(2) . . . . ? O3 Gd1 O5 C14 149.5(2) . . . . ? O9 Gd1 O5 C14 -144.0(3) . . . . ? N2 Gd1 O5 C14 9.6(2) . . . . ? N1 Gd1 O5 C14 -92.6(3) . . . . ? N3 Gd1 O5 C14 150.8(3) . . . . ? C1 N1 C5 C4 0.5(5) . . . . ? Gd1 N1 C5 C4 -177.3(2) . . . . ? C1 N1 C5 C8 -178.9(3) . . . . ? Gd1 N1 C5 C8 3.3(3) . . . . ? C3 C4 C5 N1 -2.0(5) . . . . ? C3 C4 C5 C8 177.4(3) . . . . ? Sr2 O2 C7 O1 72.9(3) . . . . ? Sr2 O2 C7 O1 -76.4(3) 2_666 . . . ? Sr2 O2 C7 C1 -108.1(3) . . . . ? Sr2 O2 C7 C1 102.5(2) 2_666 . . . ? Sr2 O2 C7 Sr2 -149.3(3) 2_666 . . . ? Gd1 O1 C7 O2 178.6(2) . . . . ? Gd1 O1 C7 C1 -0.4(3) . . . . ? Gd1 O1 C7 Sr2 -142.60(12) . . . . ? N1 C1 C7 O2 -177.9(2) . . . . ? C2 C1 C7 O2 1.6(4) . . . . ? N1 C1 C7 O1 1.2(4) . . . . ? C2 C1 C7 O1 -179.4(3) . . . . ? N1 C1 C7 Sr2 137.2(2) . . . . ? C2 C1 C7 Sr2 -43.3(4) . . . . ? O17 Sr2 C7 O2 38.7(3) . . . . ? O13 Sr2 C7 O2 104.3(2) . . . . ? O14 Sr2 C7 O2 -111.3(2) . . . . ? O8 Sr2 C7 O2 -152.0(3) 2_676 . . . ? O16 Sr2 C7 O2 -42.1(2) . . . . ? O15 Sr2 C7 O2 162.3(2) . . . . ? O2 Sr2 C7 O2 27.7(3) 2_666 . . . ? Sr2 Sr2 C7 O2 21.6(2) 2_666 . . . ? O2 Sr2 C7 O1 -125.2(3) . . . . ? O17 Sr2 C7 O1 -86.5(3) . . . . ? O13 Sr2 C7 O1 -20.83(19) . . . . ? O14 Sr2 C7 O1 123.57(18) . . . . ? O8 Sr2 C7 O1 82.80(19) 2_676 . . . ? O16 Sr2 C7 O1 -167.24(18) . . . . ? O15 Sr2 C7 O1 37.1(2) . . . . ? O2 Sr2 C7 O1 -97.48(19) 2_666 . . . ? Sr2 Sr2 C7 O1 -103.57(19) 2_666 . . . ? O2 Sr2 C7 C1 95.5(3) . . . . ? O17 Sr2 C7 C1 134.2(2) . . . . ? O13 Sr2 C7 C1 -160.1(2) . . . . ? O14 Sr2 C7 C1 -15.7(2) . . . . ? O8 Sr2 C7 C1 -56.5(2) 2_676 . . . ? O16 Sr2 C7 C1 53.4(2) . . . . ? O15 Sr2 C7 C1 -102.2(2) . . . . ? O2 Sr2 C7 C1 123.2(2) 2_666 . . . ? Sr2 Sr2 C7 C1 117.1(2) 2_666 . . . ? O1 Gd1 O7 C15 72.8(2) . . . . ? O11 Gd1 O7 C15 -81.0(2) . . . . ? O5 Gd1 O7 C15 -1.7(3) . . . . ? O3 Gd1 O7 C15 -159.3(2) . . . . ? O9 Gd1 O7 C15 135.1(2) . . . . ? N2 Gd1 O7 C15 3.1(2) . . . . ? N1 Gd1 O7 C15 135.1(2) . . . . ? N3 Gd1 O7 C15 -110.2(2) . . . . ? Gd1 O3 C8 O4 173.2(2) . . . . ? Gd1 O3 C8 C5 -7.1(4) . . . . ? N1 C5 C8 O4 -178.2(3) . . . . ? C4 C5 C8 O4 2.4(5) . . . . ? N1 C5 C8 O3 2.1(4) . . . . ? C4 C5 C8 O3 -177.3(3) . . . . ? C13 N2 C9 C10 -0.2(6) . . . . ? Gd1 N2 C9 C10 -173.6(4) . . . . ? C13 N2 C9 C14 179.2(3) . . . . ? Gd1 N2 C9 C14 5.8(4) . . . . ? O7 Gd1 O9 C20 142.5(2) . . . . ? O1 Gd1 O9 C20 -151.1(3) . . . . ? O11 Gd1 O9 C20 8.6(3) . . . . ? O5 Gd1 O9 C20 -71.3(3) . . . . ? O3 Gd1 O9 C20 79.8(3) . . . . ? N2 Gd1 O9 C20 -104.7(3) . . . . ? N1 Gd1 O9 C20 142.5(3) . . . . ? N3 Gd1 O9 C20 8.2(2) . . . . ? N2 C9 C10 C11 0.4(10) . . . . ? C14 C9 C10 C11 -178.9(6) . . . . ? C9 C10 C11 C12 0.7(12) . . . . ? O7 Gd1 O11 C21 -147.8(2) . . . . ? O1 Gd1 O11 C21 144.8(2) . . . . ? O5 Gd1 O11 C21 83.4(2) . . . . ? O3 Gd1 O11 C21 -67.9(2) . . . . ? O9 Gd1 O11 C21 9.3(3) . . . . ? N2 Gd1 O11 C21 146.7(2) . . . . ? N1 Gd1 O11 C21 -96.4(2) . . . . ? N3 Gd1 O11 C21 9.7(2) . . . . ? C10 C11 C12 C13 -2.0(12) . . . . ? C9 N2 C13 C12 -1.2(6) . . . . ? Gd1 N2 C13 C12 172.2(4) . . . . ? C9 N2 C13 C15 178.5(3) . . . . ? Gd1 N2 C13 C15 -8.1(4) . . . . ? C11 C12 C13 N2 2.3(9) . . . . ? C11 C12 C13 C15 -177.3(6) . . . . ? Gd1 O5 C14 O6 170.7(3) . . . . ? Gd1 O5 C14 C9 -10.4(4) . . . . ? N2 C9 C14 O6 -178.5(3) . . . . ? C10 C9 C14 O6 0.9(6) . . . . ? N2 C9 C14 O5 2.5(4) . . . . ? C10 C9 C14 O5 -178.1(5) . . . . ? Sr2 O8 C15 O7 -54.0(4) 2_676 . . . ? Sr2 O8 C15 C13 124.3(3) 2_676 . . . ? Gd1 O7 C15 O8 170.2(2) . . . . ? Gd1 O7 C15 C13 -8.1(4) . . . . ? N2 C13 C15 O8 -168.2(3) . . . . ? C12 C13 C15 O8 11.4(6) . . . . ? N2 C13 C15 O7 10.3(4) . . . . ? C12 C13 C15 O7 -170.1(5) . . . . ? C1A N3 C16 C17 1.4(4) . . . . ? Gd1 N3 C16 C17 178.7(2) . . . . ? C1A N3 C16 C20 -176.8(3) . . . . ? Gd1 N3 C16 C20 0.5(3) . . . . ? N3 C16 C17 C18 -1.5(5) . . . . ? C20 C16 C17 C18 176.6(3) . . . . ? C16 C17 C18 C19 0.4(5) . . . . ? C17 C18 C19 C1A 0.6(5) . . . . ? N3 C1A C19 C18 -0.7(5) . . . . ? C21 C1A C19 C18 178.2(3) . . . . ? Gd1 O9 C20 O10 169.1(3) . . . . ? Gd1 O9 C20 C16 -11.1(4) . . . . ? N3 C16 C20 O10 -173.7(3) . . . . ? C17 C16 C20 O10 8.1(5) . . . . ? N3 C16 C20 O9 6.5(4) . . . . ? C17 C16 C20 O9 -171.7(3) . . . . ? Gd1 O11 C21 O12 169.8(3) . . . . ? Gd1 O11 C21 C1A -11.6(4) . . . . ? N3 C1A C21 O12 -176.5(3) . . . . ? C19 C1A C21 O12 4.6(5) . . . . ? N3 C1A C21 O11 4.8(4) . . . . ? C19 C1A C21 O11 -174.2(3) . . . . ? N23 C6 C22 N4 -0.5(6) . . . . ? C24 N4 C22 C6 0.4(6) . . . . ? C22 C6 N23 C24 0.3(6) . . . . ? C6 N23 C24 N4 -0.1(5) . . . . ? C22 N4 C24 N23 -0.2(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N4 H4A O10 0.86 1.86 2.712(4) 168.4 1_565 O13 H13A O20 0.85 2.19 2.951(7) 149.1 2_666 O13 H13B O6 0.85 2.22 3.022(4) 157.9 2_766 O14 H14A O19 0.85 2.11 2.903(5) 155.1 2_566 O14 H14B O11 0.85 1.98 2.824(3) 173.9 2_676 O15 H15A O7 0.82(5) 1.98(5) 2.762(4) 161(5) 2_676 O15 H15B O21 0.81(5) 2.09(5) 2.772(8) 142(5) . O16 H16A O6 0.85 1.97 2.785(4) 160.6 1_455 O16 H16B O1 0.85 2.09 2.860(3) 150.3 2_666 O18 H18D O17 0.85 2.15 2.769(5) 129.3 2_666 O19 H19A O10 0.85 2.06 2.902(5) 170.6 1_455 O19 H19C O12 0.85 1.86 2.700(4) 168.0 1_445 O20 H20A O5 0.85 2.07 2.902(5) 166.2 1_455 O20 H20A O6 0.85 2.48 3.102(5) 130.9 1_455 O20 H20B O18 0.85 2.09 2.793(6) 139.6 . N23 H23 O4 0.86 1.85 2.703(4) 173.4 . O21 H21B O19 0.85 2.19 2.905(9) 141.4 2_666 O21 H21B O20 0.85 2.40 3.127(9) 144.3 2_666 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.708 _refine_diff_density_min -0.719 _refine_diff_density_rms 0.083 _database_code_depnum_ccdc_archive 'CCDC 899485'