# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2136 data_ComplexI _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H100 N10 O36 Sr' _chemical_formula_weight 1841.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.0449(18) _cell_length_b 16.769(3) _cell_length_c 18.527(2) _cell_angle_alpha 101.115(12) _cell_angle_beta 111.009(10) _cell_angle_gamma 104.356(13) _cell_volume 4284.0(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.427 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1928 _exptl_absorpt_coefficient_mu 0.725 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11188 _diffrn_reflns_av_R_equivalents 0.0409 _diffrn_reflns_av_sigmaI/netI 0.1244 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 24.97 _reflns_number_total 10595 _reflns_number_gt 6002 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.0485P)^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 10595 _refine_ls_number_parameters 1136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1175 _refine_ls_R_factor_gt 0.0526 _refine_ls_wR_factor_ref 0.1088 _refine_ls_wR_factor_gt 0.0958 _refine_ls_goodness_of_fit_ref 0.938 _refine_ls_restrained_S_all 0.938 _refine_ls_shift/su_max 0.008 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.65094(4) 0.78934(3) 0.73431(3) 0.02212(17) Uani 1 d . . . C4A C 0.2391(5) 0.5624(3) 0.6716(3) 0.0254(12) Uani 1 d . . . C3A C 0.2783(4) 0.6479(3) 0.7204(3) 0.0244(15) Uani 1 d . . . H3A H 0.2386 0.6769 0.7294 0.029 Uiso 1 calc R . . C2A C 0.3758(4) 0.6911(3) 0.7562(3) 0.0161(15) Uani 1 d . . . C1A C 0.4339(4) 0.6467(3) 0.7432(3) 0.0150(15) Uani 1 d . . . C6A C 0.3958(5) 0.5591(3) 0.6945(3) 0.0197(16) Uani 1 d . . . C5A C 0.2984(5) 0.5195(3) 0.6603(3) 0.0230(16) Uani 1 d . . . H5A H 0.2717 0.4617 0.6283 0.028 Uiso 1 calc R . . C7A C 0.4152(4) 0.7864(3) 0.8075(3) 0.0227(14) Uani 1 d . . . H7A1 H 0.3884 0.7933 0.8466 0.027 Uiso 1 calc R . . H7A2 H 0.4837 0.8043 0.8374 0.027 Uiso 1 calc R . . C8A C 0.0842(5) 0.5679(5) 0.6119(5) 0.096(3) Uani 1 d . . . H8A1 H 0.1085 0.6048 0.5850 0.143 Uiso 1 calc R . . H8A2 H 0.0837 0.6027 0.6593 0.143 Uiso 1 calc R . . H8A3 H 0.0206 0.5297 0.5755 0.143 Uiso 1 calc R . . C12A C 0.5752(4) 0.6817(3) 0.8589(3) 0.0264(17) Uani 1 d . . . H12E H 0.5424 0.6256 0.8605 0.032 Uiso 1 calc R . . H12F H 0.5702 0.7261 0.8976 0.032 Uiso 1 calc R . . C13A C 0.6787(5) 0.6933(3) 0.8810(3) 0.0211(16) Uani 1 d . . . C14A C 0.8316(5) 0.7074(4) 0.9844(4) 0.051(2) Uani 1 d . . . H14E H 0.8563 0.7489 0.9606 0.061 Uiso 1 calc R . . H14F H 0.8615 0.7340 1.0430 0.061 Uiso 1 calc R . . C15A C 0.8561(5) 0.6291(4) 0.9640(4) 0.072(2) Uani 1 d . . . H15E H 0.8267 0.6027 0.9060 0.108 Uiso 1 calc R . . H15F H 0.8336 0.5888 0.9890 0.108 Uiso 1 calc R . . H15G H 0.9239 0.6451 0.9838 0.108 Uiso 1 calc R . . C16A C 0.6813(4) 0.6573(3) 1.0045(3) 0.0373(16) Uani 1 d . . . H16E H 0.6333 0.6836 1.0022 0.045 Uiso 1 calc R . . H16F H 0.7287 0.6777 1.0606 0.045 Uiso 1 calc R . . C17A C 0.6350(4) 0.5599(3) 0.9797(3) 0.0483(18) Uani 1 d . . . H17E H 0.6819 0.5332 0.9819 0.072 Uiso 1 calc R . . H17F H 0.5856 0.5393 0.9252 0.072 Uiso 1 calc R . . H17G H 0.6080 0.5455 1.0161 0.072 Uiso 1 calc R . . N1A N 0.7268(4) 0.6862(3) 0.9538(2) 0.0317(13) Uani 1 d . . . O3A O 0.1428(3) 0.5185(2) 0.6353(2) 0.0435(12) Uani 1 d . . . O1A O 0.5324(3) 0.68794(19) 0.77867(18) 0.0219(10) Uani 1 d . . . O2A O 0.7153(3) 0.70950(19) 0.8347(2) 0.0240(10) Uani 1 d . . . C4B C 0.2802(5) 0.8990(3) 0.6727(3) 0.0254(12) Uani 1 d . . . C3B C 0.3469(5) 0.9391(3) 0.6494(3) 0.0196(17) Uani 1 d . . . H3B H 0.3304 0.9695 0.6126 0.023 Uiso 1 calc R . . C2B C 0.4378(4) 0.9359(3) 0.6785(3) 0.0166(15) Uani 1 d . . . C1B C 0.4604(4) 0.8899(3) 0.7342(3) 0.0131(14) Uani 1 d . . . C6B C 0.3918(4) 0.8440(3) 0.7548(3) 0.0180(15) Uani 1 d . . . C5B C 0.3012(4) 0.8496(3) 0.7249(3) 0.0211(15) Uani 1 d . . . H5B H 0.2553 0.8208 0.7394 0.025 Uiso 1 calc R . . C7B C 0.5087(4) 0.9782(3) 0.6496(3) 0.0190(14) Uani 1 d . . . H7B1 H 0.5725 0.9918 0.6908 0.023 Uiso 1 calc R . . H7B2 H 0.5010 1.0322 0.6426 0.023 Uiso 1 calc R . . C8B C 0.1221(5) 0.8685(4) 0.6630(4) 0.068(2) Uani 1 d . . . H8B1 H 0.1065 0.8070 0.6432 0.101 Uiso 1 calc R . . H8B2 H 0.0668 0.8833 0.6380 0.101 Uiso 1 calc R . . H8B3 H 0.1434 0.8865 0.7209 0.101 Uiso 1 calc R . . C12B C 0.6074(4) 0.9619(3) 0.8462(3) 0.0262(15) Uani 1 d . . . H12H H 0.5652 0.9738 0.8700 0.031 Uiso 1 calc R . . H12I H 0.6375 1.0139 0.8365 0.031 Uiso 1 calc R . . C13B C 0.6819(4) 0.9363(3) 0.9034(3) 0.0264(14) Uani 1 d . . . C14B C 0.8261(6) 0.9750(4) 1.0306(4) 0.081(3) Uani 1 d . . . H14H H 0.8492 0.9433 0.9971 0.097 Uiso 1 calc R . . H14I H 0.8773 1.0285 1.0672 0.097 Uiso 1 calc R . . C15B C 0.7950(7) 0.9245(6) 1.0757(5) 0.123(3) Uani 1 d . . . H15H H 0.7763 0.9580 1.1112 0.185 Uiso 1 calc R . . H15I H 0.8460 0.9079 1.1073 0.185 Uiso 1 calc R . . H15L H 0.7417 0.8735 1.0388 0.185 Uiso 1 calc R . . C16B C 0.7282(5) 1.0761(3) 1.0070(3) 0.051(2) Uani 1 d . . . H16H H 0.6970 1.0941 0.9609 0.062 Uiso 1 calc R . . H16I H 0.7903 1.1202 1.0406 0.062 Uiso 1 calc R . . C17B C 0.6718(6) 1.0704(4) 1.0547(4) 0.081(3) Uani 1 d . . . H17H H 0.6096 1.0278 1.0215 0.121 Uiso 1 calc R . . H17I H 0.6662 1.1257 1.0724 0.121 Uiso 1 calc R . . H17L H 0.7030 1.0540 1.1013 0.121 Uiso 1 calc R . . N1B N 0.7406(3) 0.9944(3) 0.9773(2) 0.0462(15) Uani 1 d . . . O3B O 0.1951(3) 0.9110(2) 0.6436(2) 0.0353(12) Uani 1 d . . . O1B O 0.5543(3) 0.89247(18) 0.77110(18) 0.0197(9) Uani 1 d . . . O2B O 0.6894(2) 0.86488(19) 0.88212(18) 0.0286(10) Uani 1 d . . . C4C C 0.4048(4) 0.8518(3) 0.4257(3) 0.0243(10) Uani 1 d . . . C3C C 0.4722(4) 0.8146(3) 0.4232(3) 0.0227(14) Uani 1 d . . . H3C H 0.4629 0.7783 0.3741 0.027 Uiso 1 calc R . . C2C C 0.5531(4) 0.8308(3) 0.4926(3) 0.0183(14) Uani 1 d . . . C1C C 0.5641(4) 0.8839(3) 0.5661(3) 0.0181(14) Uani 1 d . . . C6C C 0.4975(4) 0.9214(3) 0.5701(3) 0.0179(14) Uani 1 d . . . C5C C 0.4174(4) 0.9043(3) 0.4985(3) 0.0239(14) Uani 1 d . . . H5C H 0.3717 0.9288 0.4999 0.029 Uiso 1 calc R . . C7C C 0.6308(4) 0.7951(3) 0.4931(3) 0.0276(15) Uani 1 d . . . H7C1 H 0.6882 0.8432 0.5075 0.033 Uiso 1 calc R . . H7C2 H 0.6441 0.7677 0.5356 0.033 Uiso 1 calc R . . C8C C 0.3078(4) 0.7873(3) 0.2822(3) 0.0475(18) Uani 1 d . . . H8C1 H 0.3599 0.8104 0.2694 0.071 Uiso 1 calc R . . H8C2 H 0.2497 0.7856 0.2409 0.071 Uiso 1 calc R . . H8C3 H 0.3031 0.7298 0.2846 0.071 Uiso 1 calc R . . C12C C 0.7246(3) 0.9684(3) 0.6567(3) 0.0240(15) Uani 1 d . . . H12M H 0.7056 1.0162 0.6434 0.029 Uiso 1 calc R . . H12N H 0.7591 0.9531 0.6258 0.029 Uiso 1 calc R . . C13C C 0.7868(4) 0.9939(3) 0.7468(3) 0.0220(14) Uani 1 d . . . C14C C 0.8938(5) 1.1193(3) 0.7334(3) 0.0334(17) Uani 1 d . . . H14M H 0.9085 1.1797 0.7613 0.040 Uiso 1 calc R . . H14N H 0.8414 1.1038 0.6803 0.040 Uiso 1 calc R . . C15C C 0.9790(5) 1.1085(3) 0.7225(3) 0.048(2) Uani 1 d . . . H15M H 1.0325 1.1282 0.7747 0.073 Uiso 1 calc R . . H15N H 0.9935 1.1419 0.6891 0.073 Uiso 1 calc R . . H15O H 0.9657 1.0485 0.6968 0.073 Uiso 1 calc R . . C16C C 0.9238(4) 1.0927(3) 0.8671(3) 0.0386(17) Uani 1 d . . . H16M H 0.9896 1.1182 0.8769 0.046 Uiso 1 calc R . . H16N H 0.9181 1.0422 0.8857 0.046 Uiso 1 calc R . . C17C C 0.8978(5) 1.1574(4) 0.9156(4) 0.074(2) Uani 1 d . . . H17M H 0.9059 1.2085 0.8990 0.111 Uiso 1 calc R . . H17N H 0.9384 1.1723 0.9724 0.111 Uiso 1 calc R . . H17O H 0.8327 1.1324 0.9061 0.111 Uiso 1 calc R . . N1C N 0.8638(3) 1.0656(2) 0.7801(2) 0.0280(12) Uani 1 d . . . O3C O 0.3238(2) 0.8409(2) 0.35883(18) 0.0323(10) Uani 1 d . . . O1C O 0.6424(2) 0.89541(17) 0.63740(17) 0.0183(9) Uani 1 d . . . O2C O 0.7647(2) 0.94894(19) 0.78759(18) 0.0275(10) Uani 1 d . . . C4D C 0.5882(4) 0.6985(3) 0.2752(3) 0.0243(10) Uani 1 d . . . C3D C 0.5681(4) 0.6114(3) 0.2681(3) 0.0266(15) Uani 1 d . . . H3D H 0.5547 0.5721 0.2190 0.032 Uiso 1 calc R . . C2D C 0.5674(4) 0.5819(3) 0.3328(3) 0.0215(14) Uani 1 d . . . C1D C 0.5879(4) 0.6418(3) 0.4058(3) 0.0226(14) Uani 1 d . . . C6D C 0.6101(4) 0.7306(3) 0.4147(3) 0.0228(14) Uani 1 d . . . C5D C 0.6096(4) 0.7567(3) 0.3486(3) 0.0237(14) Uani 1 d . . . H5D H 0.6241 0.8153 0.3534 0.028 Uiso 1 calc R . . C7D C 0.5375(4) 0.4846(3) 0.3200(3) 0.0271(16) Uani 1 d . . . H7D1 H 0.5299 0.4746 0.3675 0.033 Uiso 1 calc R . . H7D2 H 0.4757 0.4567 0.2739 0.033 Uiso 1 calc R . . C8D C 0.5545(4) 0.6730(3) 0.1350(3) 0.0477(18) Uani 1 d . . . H8D1 H 0.5886 0.6332 0.1367 0.072 Uiso 1 calc R . . H8D2 H 0.5628 0.7043 0.0984 0.072 Uiso 1 calc R . . H8D3 H 0.4881 0.6414 0.1164 0.072 Uiso 1 calc R . . C1DC C 0.6688(4) 0.6033(3) 0.5188(3) 0.0300(15) Uani 1 d . . . H12T H 0.7236 0.6510 0.5274 0.036 Uiso 1 calc R . . H12U H 0.6726 0.5498 0.4913 0.036 Uiso 1 calc R . . C13D C 0.6670(5) 0.6004(3) 0.5997(3) 0.0266(17) Uani 1 d . . . C14D C 0.7997(5) 0.5419(4) 0.6237(3) 0.047(2) Uani 1 d . . . H14T H 0.7927 0.5481 0.5711 0.056 Uiso 1 calc R . . H14U H 0.7906 0.4817 0.6201 0.056 Uiso 1 calc R . . C15D C 0.8984(5) 0.5973(5) 0.6865(4) 0.077(2) Uani 1 d . . . H15T H 0.9071 0.6572 0.6914 0.115 Uiso 1 calc R . . H15U H 0.9442 0.5817 0.6703 0.115 Uiso 1 calc R . . H15V H 0.9070 0.5884 0.7380 0.115 Uiso 1 calc R . . C16D C 0.7224(5) 0.5524(4) 0.7178(3) 0.0477(18) Uani 1 d . . . H16T H 0.6779 0.5769 0.7290 0.057 Uiso 1 calc R . . H16U H 0.7847 0.5832 0.7627 0.057 Uiso 1 calc R . . C17D C 0.6926(5) 0.4578(4) 0.7132(4) 0.080(2) Uani 1 d . . . H17T H 0.6341 0.4257 0.6655 0.121 Uiso 1 calc R . . H17U H 0.6836 0.4523 0.7608 0.121 Uiso 1 calc R . . H17V H 0.7412 0.4353 0.7103 0.121 Uiso 1 calc R . . N1D N 0.7259(4) 0.5656(3) 0.6432(2) 0.0306(14) Uani 1 d . . . O3D O 0.5902(3) 0.7324(2) 0.2146(2) 0.0357(10) Uani 1 d . . . O1D O 0.5836(3) 0.6146(2) 0.47130(19) 0.0285(10) Uani 1 d . . . O2D O 0.6132(3) 0.6291(2) 0.6217(2) 0.0322(11) Uani 1 d . . . C1P C 0.7600(5) 0.3596(3) 0.1106(3) 0.0280(17) Uani 1 d . . . C2P C 0.7390(5) 0.4394(3) 0.1235(3) 0.0233(16) Uani 1 d . . . C3P C 0.8049(6) 0.5198(3) 0.1483(3) 0.035(2) Uani 1 d . . . H3P H 0.7874 0.5686 0.1560 0.043 Uiso 1 calc R . . C4P C 0.8967(6) 0.5289(3) 0.1619(3) 0.0366(19) Uani 1 d . . . C5P C 0.9259(4) 0.4580(4) 0.1563(3) 0.0404(17) Uani 1 d . . . H5P H 0.9887 0.4644 0.1666 0.048 Uiso 1 calc R . . C6P C 0.8587(5) 0.3772(3) 0.1350(3) 0.0337(18) Uani 1 d . . . N1P N 0.6435(5) 0.4335(3) 0.1089(3) 0.0337(15) Uani 1 d . . . N2P N 0.9671(5) 0.6146(3) 0.1832(3) 0.0508(19) Uani 1 d . . . N3P N 0.8954(5) 0.3049(3) 0.1337(3) 0.0513(19) Uani 1 d . . . O1P O 0.7009(3) 0.2838(2) 0.0835(2) 0.0350(10) Uani 1 d . . . O2P O 0.5755(3) 0.3687(3) 0.0598(2) 0.0478(12) Uani 1 d . . . O3P O 0.6313(3) 0.4959(2) 0.1469(2) 0.0476(12) Uani 1 d . . . O4P O 0.9359(3) 0.6741(3) 0.1753(3) 0.0648(14) Uani 1 d . . . O5P O 1.0511(4) 0.6219(3) 0.2070(3) 0.0724(18) Uani 1 d . . . O6P O 0.9516(4) 0.3017(3) 0.1035(3) 0.0757(19) Uani 1 d . . . O7P O 0.8678(3) 0.2528(3) 0.1657(3) 0.0681(15) Uani 1 d . . . C1Q C 0.8710(4) 0.8723(3) 0.5120(3) 0.0320(15) Uani 1 d . . . C2Q C 0.8538(4) 0.9258(3) 0.4599(3) 0.0276(15) Uani 1 d . . . C3Q C 0.8327(4) 0.9033(3) 0.3798(3) 0.0358(16) Uani 1 d . . . H3Q H 0.8232 0.9421 0.3505 0.043 Uiso 1 calc R . . C4Q C 0.8256(4) 0.8193(3) 0.3425(3) 0.0345(16) Uani 1 d . . . C5Q C 0.8429(4) 0.7635(3) 0.3861(3) 0.0374(16) Uani 1 d . . . H5Q H 0.8393 0.7085 0.3605 0.045 Uiso 1 calc R . . C6Q C 0.8657(4) 0.7887(3) 0.4676(3) 0.0329(16) Uani 1 d . . . N1Q N 0.8609(4) 1.0138(3) 0.5015(3) 0.0309(16) Uani 1 d . . . N2Q N 0.7976(4) 0.7911(4) 0.2553(3) 0.0462(14) Uani 1 d . . . N3Q N 0.8842(4) 0.7269(3) 0.5115(3) 0.0443(14) Uani 1 d . . . O1Q O 0.8895(3) 0.9015(2) 0.5859(2) 0.0369(10) Uani 1 d . . . O2Q O 0.7949(4) 1.0200(2) 0.5181(2) 0.0424(14) Uani 1 d . . . O3Q O 0.9319(3) 1.0738(3) 0.5163(2) 0.0505(13) Uani 1 d . . . O4Q O 0.7858(3) 0.8439(3) 0.2182(2) 0.0528(12) Uani 1 d . . . O5Q O 0.7868(3) 0.7160(3) 0.2227(2) 0.0669(15) Uani 1 d . . . O6Q O 0.8775(4) 0.6573(3) 0.4733(3) 0.0895(18) Uani 1 d . . . O7Q O 0.8989(3) 0.7438(3) 0.5822(3) 0.0680(15) Uani 1 d . . . C1X C 0.9193(4) 0.8287(4) 0.8310(3) 0.0489(18) Uani 1 d . . . H1X1 H 0.9307 0.8837 0.8671 0.073 Uiso 1 calc R . . H1X2 H 0.9782 0.8182 0.8429 0.073 Uiso 1 calc R . . H1X3 H 0.8756 0.7837 0.8381 0.073 Uiso 1 calc R . . C2X C 0.8777(5) 0.8295(3) 0.7447(3) 0.0297(17) Uani 1 d . . . O1X O 0.7932(3) 0.7950(2) 0.6996(2) 0.0358(11) Uani 1 d . . . O2X O 0.9417(3) 0.8715(3) 0.7245(2) 0.0436(12) Uani 1 d . . . H2X1 H 0.9173 0.8661 0.6759 0.065 Uiso 1 calc R . . C1Y C 1.1160(5) 0.7428(4) 0.4044(4) 0.076(2) Uani 1 d . . . H1Y1 H 1.1155 0.7870 0.4456 0.114 Uiso 1 calc R . . H1Y2 H 1.0889 0.7517 0.3526 0.114 Uiso 1 calc R . . H1Y3 H 1.1803 0.7455 0.4170 0.114 Uiso 1 calc R . . C2Y C 1.0601(6) 0.6579(5) 0.4013(5) 0.074(3) Uani 1 d . . . O1Y O 1.0899(4) 0.6118(4) 0.4350(5) 0.165(4) Uani 1 d . . . O2Y O 0.9681(4) 0.6338(3) 0.3551(3) 0.0749(15) Uani 1 d . . . H2Y1 H 0.9386 0.6001 0.3714 0.112 Uiso 1 calc R . . C1Z C 0.3243(4) 0.6872(3) 0.5353(3) 0.0398(18) Uani 1 d . . . H1Z1 H 0.2856 0.6425 0.5469 0.060 Uiso 1 calc R . . H1Z2 H 0.2986 0.6774 0.4776 0.060 Uiso 1 calc R . . H1Z3 H 0.3249 0.7425 0.5621 0.060 Uiso 1 calc R . . C2Z C 0.4225(5) 0.6858(3) 0.5649(3) 0.0264(16) Uani 1 d . . . O1Z O 0.4887(2) 0.7382(2) 0.62556(19) 0.0288(10) Uani 1 d . . . O2Z O 0.4311(3) 0.6212(2) 0.5181(2) 0.0415(11) Uani 1 d . . . H2Z1 H 0.4872 0.6253 0.5349 0.062 Uiso 1 calc R . . C1V C 0.8736(6) 0.4046(5) -0.0611(4) 0.083(3) Uani 1 d . . . H1V1 H 0.8795 0.3838 -0.1104 0.124 Uiso 1 calc R . . H1V2 H 0.9186 0.3933 -0.0174 0.124 Uiso 1 calc R . . H1V3 H 0.8858 0.4658 -0.0485 0.124 Uiso 1 calc R . . C2V C 0.7748(7) 0.3592(5) -0.0721(4) 0.059(3) Uani 1 d . . . O1V O 0.7154(5) 0.3911(4) -0.0783(4) 0.110(2) Uani 1 d . . . O2V O 0.7584(3) 0.2783(3) -0.0730(3) 0.0723(14) Uani 1 d . . . H2V1 H 0.7010 0.2531 -0.0906 0.108 Uiso 1 calc R . . C1W C 0.4198(4) 0.0959(3) -0.1543(3) 0.0523(19) Uani 1 d . . . H1W1 H 0.4051 0.1032 -0.2070 0.078 Uiso 1 calc R . . H1W2 H 0.3747 0.1085 -0.1352 0.078 Uiso 1 calc R . . H1W3 H 0.4166 0.0373 -0.1578 0.078 Uiso 1 calc R . . C2W C 0.5181(6) 0.1566(3) -0.0960(4) 0.042(2) Uani 1 d . . . O1W O 0.5849(4) 0.1685(3) -0.1141(3) 0.0592(16) Uani 1 d . . . O2W O 0.5231(3) 0.1926(3) -0.0252(2) 0.0547(13) Uani 1 d . . . H2W1 H 0.5773 0.2267 0.0042 0.082 Uiso 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 Sr1 0.0255(4) 0.0175(3) 0.0235(3) 0.0078(2) 0.0100(2) 0.0071(2) C4A 0.012(4) 0.032(2) 0.036(2) 0.0113(18) 0.012(2) 0.011(2) C3A 0.015(5) 0.028(3) 0.043(3) 0.020(3) 0.018(3) 0.015(3) C2A 0.010(5) 0.022(3) 0.024(3) 0.010(2) 0.011(3) 0.010(3) C1A 0.002(5) 0.028(3) 0.024(3) 0.012(2) 0.009(3) 0.009(3) C6A 0.020(5) 0.017(3) 0.031(3) 0.010(2) 0.017(3) 0.010(3) C5A 0.015(5) 0.021(3) 0.032(3) 0.007(2) 0.012(3) 0.002(3) C7A 0.028(4) 0.024(3) 0.020(3) 0.009(2) 0.013(3) 0.012(3) C8A 0.032(6) 0.084(6) 0.124(7) 0.007(5) -0.001(5) 0.015(5) C12A 0.036(5) 0.025(3) 0.025(3) 0.013(2) 0.016(3) 0.013(3) C13A 0.016(5) 0.016(3) 0.028(3) 0.004(2) 0.007(3) 0.005(2) C14A 0.055(6) 0.063(4) 0.051(4) 0.038(3) 0.024(4) 0.032(4) C15A 0.071(6) 0.088(6) 0.057(4) 0.024(4) 0.027(4) 0.029(5) C16A 0.040(5) 0.053(4) 0.030(3) 0.021(3) 0.017(3) 0.024(3) C17A 0.061(5) 0.050(4) 0.048(4) 0.031(3) 0.027(3) 0.024(3) N1A 0.019(4) 0.049(3) 0.034(3) 0.022(2) 0.012(3) 0.014(2) O3A 0.015(3) 0.036(2) 0.066(3) 0.010(2) 0.010(2) 0.002(2) O1A 0.020(3) 0.0211(18) 0.0230(18) 0.0081(15) 0.0064(18) 0.0077(18) O2A 0.025(3) 0.0269(19) 0.032(2) 0.0149(16) 0.0181(19) 0.0149(17) C4B 0.012(4) 0.032(2) 0.036(2) 0.0113(18) 0.012(2) 0.011(2) C3B 0.015(5) 0.023(3) 0.027(3) 0.010(2) 0.013(3) 0.007(3) C2B 0.013(5) 0.016(3) 0.024(3) 0.000(2) 0.016(3) 0.005(3) C1B 0.004(5) 0.012(2) 0.023(3) -0.003(2) 0.009(3) 0.004(2) C6B 0.013(5) 0.018(3) 0.023(3) 0.000(2) 0.012(3) 0.003(3) C5B 0.010(5) 0.024(3) 0.034(3) 0.011(2) 0.014(3) 0.005(3) C7B 0.019(4) 0.016(3) 0.029(3) 0.006(2) 0.016(3) 0.009(2) C8B 0.031(6) 0.097(6) 0.118(6) 0.070(5) 0.048(5) 0.041(4) C12B 0.031(4) 0.017(3) 0.023(3) 0.002(2) 0.006(3) 0.005(3) C13B 0.032(4) 0.025(3) 0.020(3) 0.010(2) 0.007(3) 0.009(3) C14B 0.130(7) 0.042(4) 0.038(4) 0.012(3) 0.003(4) 0.027(4) C15B 0.156(10) 0.135(8) 0.104(7) 0.040(7) 0.060(7) 0.081(8) C16B 0.079(6) 0.028(3) 0.031(3) -0.001(3) 0.006(3) 0.026(3) C17B 0.159(9) 0.060(5) 0.066(5) 0.027(4) 0.071(6) 0.066(5) N1B 0.064(4) 0.029(3) 0.026(3) 0.000(2) -0.004(3) 0.026(3) O3B 0.015(3) 0.053(3) 0.058(3) 0.032(2) 0.024(2) 0.022(2) O1B 0.014(3) 0.0196(18) 0.0228(18) 0.0033(14) 0.0061(18) 0.0070(17) O2B 0.038(3) 0.0192(19) 0.0281(19) 0.0073(15) 0.0108(18) 0.0148(18) C4C 0.029(3) 0.025(2) 0.025(2) 0.0117(16) 0.0139(19) 0.0145(19) C3C 0.025(4) 0.022(3) 0.021(3) 0.005(2) 0.011(3) 0.005(3) C2C 0.022(4) 0.016(3) 0.020(3) 0.008(2) 0.010(3) 0.010(3) C1C 0.017(4) 0.017(3) 0.020(3) 0.010(2) 0.007(3) 0.004(3) C6C 0.022(4) 0.015(3) 0.025(3) 0.011(2) 0.016(3) 0.006(3) C5C 0.028(4) 0.024(3) 0.031(3) 0.013(2) 0.019(3) 0.014(3) C7C 0.022(5) 0.029(3) 0.027(3) 0.002(2) 0.008(3) 0.010(3) C8C 0.050(5) 0.046(4) 0.031(3) 0.003(3) 0.003(3) 0.021(3) C12C 0.019(4) 0.019(3) 0.028(3) 0.006(2) 0.006(3) 0.004(3) C13C 0.020(4) 0.017(3) 0.033(3) 0.005(2) 0.016(3) 0.010(3) C14C 0.031(5) 0.024(3) 0.039(3) 0.011(2) 0.014(3) 0.001(3) C15C 0.049(6) 0.039(4) 0.061(4) 0.018(3) 0.031(4) 0.009(3) C16C 0.033(5) 0.028(3) 0.030(3) -0.001(2) 0.003(3) -0.006(3) C17C 0.078(6) 0.076(5) 0.047(4) -0.008(4) 0.018(4) 0.026(4) N1C 0.029(3) 0.020(2) 0.027(2) 0.0037(19) 0.009(2) 0.000(2) O3C 0.033(3) 0.040(2) 0.0222(19) 0.0075(16) 0.0061(18) 0.0198(19) O1C 0.019(3) 0.0133(17) 0.0221(18) 0.0064(14) 0.0097(17) 0.0026(16) O2C 0.032(3) 0.0223(19) 0.0268(19) 0.0100(15) 0.0136(18) 0.0042(17) C4D 0.029(3) 0.025(2) 0.025(2) 0.0117(16) 0.0139(19) 0.0145(19) C3D 0.033(4) 0.030(3) 0.023(3) 0.006(2) 0.017(3) 0.014(3) C2D 0.021(4) 0.020(3) 0.027(3) 0.008(2) 0.012(3) 0.009(2) C1D 0.017(4) 0.026(3) 0.020(3) 0.004(2) 0.004(2) 0.008(2) C6D 0.020(4) 0.022(3) 0.024(3) 0.002(2) 0.007(3) 0.009(2) C5D 0.023(4) 0.016(3) 0.033(3) 0.007(2) 0.015(3) 0.005(2) C7D 0.023(5) 0.021(3) 0.038(3) 0.007(2) 0.015(3) 0.008(3) C8D 0.075(6) 0.049(4) 0.035(3) 0.024(3) 0.030(3) 0.029(4) C1DC 0.030(5) 0.036(3) 0.037(3) 0.014(3) 0.023(3) 0.017(3) C13D 0.019(5) 0.020(3) 0.036(3) 0.008(3) 0.010(3) 0.002(3) C14D 0.046(6) 0.052(4) 0.044(4) 0.015(3) 0.015(4) 0.025(4) C15D 0.051(6) 0.111(6) 0.073(5) 0.028(5) 0.024(5) 0.040(5) C16D 0.066(6) 0.063(4) 0.030(3) 0.023(3) 0.022(3) 0.041(4) C17D 0.124(8) 0.064(5) 0.094(6) 0.053(4) 0.061(5) 0.056(5) N1D 0.030(4) 0.036(3) 0.027(3) 0.004(2) 0.013(2) 0.016(3) O3D 0.056(3) 0.031(2) 0.033(2) 0.0145(17) 0.027(2) 0.0219(19) O1D 0.030(3) 0.035(2) 0.0263(19) 0.0125(16) 0.0136(19) 0.0150(18) O2D 0.037(4) 0.037(2) 0.036(2) 0.0140(18) 0.023(2) 0.021(2) C1P 0.029(5) 0.029(3) 0.021(3) 0.005(2) 0.009(3) 0.006(3) C2P 0.021(5) 0.032(3) 0.028(3) 0.013(2) 0.014(3) 0.017(3) C3P 0.057(6) 0.027(3) 0.029(3) 0.011(2) 0.022(3) 0.018(4) C4P 0.036(6) 0.031(4) 0.039(3) 0.009(3) 0.015(3) 0.008(3) C5P 0.028(5) 0.054(4) 0.040(3) 0.010(3) 0.013(3) 0.022(4) C6P 0.033(5) 0.031(3) 0.029(3) 0.004(2) 0.006(3) 0.014(3) N1P 0.051(5) 0.031(3) 0.033(3) 0.016(2) 0.027(3) 0.019(3) N2P 0.060(6) 0.035(3) 0.048(3) 0.004(3) 0.026(4) 0.005(4) N3P 0.051(6) 0.040(3) 0.042(4) 0.002(3) -0.003(3) 0.026(3) O1P 0.039(3) 0.023(2) 0.039(2) 0.0081(17) 0.014(2) 0.0098(19) O2P 0.038(3) 0.044(3) 0.052(3) 0.006(2) 0.015(2) 0.009(2) O3P 0.057(4) 0.047(3) 0.060(3) 0.018(2) 0.040(3) 0.030(2) O4P 0.076(4) 0.032(2) 0.075(3) 0.015(2) 0.030(3) 0.007(2) O5P 0.046(4) 0.057(3) 0.091(4) 0.004(3) 0.028(3) -0.003(3) O6P 0.083(6) 0.083(4) 0.070(4) 0.008(3) 0.029(3) 0.061(3) O7P 0.068(4) 0.039(3) 0.080(3) 0.018(2) 0.005(3) 0.030(3) C1Q 0.028(5) 0.030(3) 0.036(3) 0.009(3) 0.013(3) 0.008(3) C2Q 0.020(4) 0.029(3) 0.035(3) 0.006(3) 0.016(3) 0.007(3) C3Q 0.029(5) 0.038(3) 0.041(4) 0.014(3) 0.015(3) 0.010(3) C4Q 0.027(5) 0.046(4) 0.027(3) 0.002(3) 0.015(3) 0.011(3) C5Q 0.034(5) 0.037(3) 0.039(4) 0.006(3) 0.016(3) 0.013(3) C6Q 0.024(4) 0.032(3) 0.042(4) 0.010(3) 0.013(3) 0.011(3) N1Q 0.023(5) 0.034(3) 0.028(3) 0.011(2) 0.005(3) 0.007(3) N2Q 0.038(4) 0.060(4) 0.043(3) 0.011(3) 0.020(3) 0.020(3) N3Q 0.054(4) 0.024(3) 0.045(3) 0.004(2) 0.016(3) 0.011(3) O1Q 0.047(3) 0.033(2) 0.029(2) 0.0087(17) 0.016(2) 0.0130(19) O2Q 0.041(4) 0.054(3) 0.051(3) 0.022(2) 0.029(3) 0.028(3) O3Q 0.034(3) 0.034(3) 0.070(3) 0.010(2) 0.018(2) 0.003(2) O4Q 0.058(4) 0.070(3) 0.041(2) 0.027(2) 0.024(2) 0.027(3) O5Q 0.083(4) 0.069(3) 0.043(3) -0.001(2) 0.020(3) 0.042(3) O6Q 0.168(6) 0.046(3) 0.064(3) 0.018(2) 0.048(3) 0.052(3) O7Q 0.116(5) 0.049(3) 0.046(3) 0.023(2) 0.035(3) 0.032(3) C1X 0.044(5) 0.049(4) 0.047(4) 0.019(3) 0.013(3) 0.011(3) C2X 0.030(6) 0.023(3) 0.043(4) 0.008(3) 0.019(4) 0.017(3) O1X 0.023(3) 0.038(2) 0.041(2) 0.0082(19) 0.011(2) 0.009(2) O2X 0.036(3) 0.049(3) 0.042(2) 0.021(2) 0.016(2) 0.004(2) C1Y 0.081(6) 0.044(4) 0.100(6) 0.036(4) 0.034(5) 0.014(4) C2Y 0.034(6) 0.074(6) 0.085(6) 0.034(4) -0.006(4) 0.011(4) O1Y 0.069(5) 0.134(6) 0.271(9) 0.152(6) 0.013(5) 0.020(4) O2Y 0.075(5) 0.068(4) 0.091(4) 0.043(3) 0.035(3) 0.026(3) C1Z 0.018(5) 0.050(4) 0.044(4) 0.006(3) 0.008(3) 0.014(3) C2Z 0.031(5) 0.020(3) 0.032(3) 0.009(3) 0.017(3) 0.007(3) O1Z 0.027(3) 0.0207(19) 0.029(2) 0.0079(16) 0.0051(19) 0.0010(18) O2Z 0.031(3) 0.037(2) 0.046(2) -0.0015(19) 0.016(2) 0.007(2) C1V 0.077(8) 0.078(6) 0.100(6) 0.024(5) 0.057(5) 0.014(5) C2V 0.077(9) 0.054(5) 0.050(4) 0.018(3) 0.027(4) 0.031(5) O1V 0.103(6) 0.085(4) 0.184(6) 0.064(4) 0.074(5) 0.062(4) O2V 0.072(4) 0.060(3) 0.090(4) 0.021(3) 0.039(4) 0.029(3) C1W 0.056(5) 0.029(3) 0.056(4) 0.006(3) 0.010(4) 0.016(3) C2W 0.052(8) 0.023(3) 0.044(4) 0.009(3) 0.009(4) 0.018(4) O1W 0.052(5) 0.061(3) 0.064(3) 0.012(2) 0.025(3) 0.023(3) O2W 0.057(4) 0.042(3) 0.046(3) 0.009(2) 0.011(2) 0.010(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 Sr1 O1Z 2.457(3) . ? Sr1 O2B 2.559(3) . ? Sr1 O2A 2.566(3) . ? Sr1 O1X 2.569(4) . ? Sr1 O2C 2.596(3) . ? Sr1 O1A 2.691(3) . ? Sr1 O1B 2.737(3) . ? Sr1 O1C 2.754(3) . ? Sr1 O2D 2.840(4) . ? Sr1 C13A 3.370(5) . ? Sr1 C13B 3.382(5) . ? C4A O3A 1.371(6) . ? C4A C5A 1.375(7) . ? C4A C3A 1.384(7) . ? C3A C2A 1.386(7) . ? C2A C1A 1.384(6) . ? C2A C7A 1.530(6) . ? C1A O1A 1.395(6) . ? C1A C6A 1.413(6) . ? C6A C5A 1.379(7) . ? C6A C7D 1.507(7) 2_666 ? C7A C6B 1.518(6) . ? C8A O3A 1.409(7) . ? C12A O1A 1.433(5) . ? C12A C13A 1.511(7) . ? C13A O2A 1.237(6) . ? C13A N1A 1.336(6) . ? C14A C15A 1.480(8) . ? C14A N1A 1.490(7) . ? C16A N1A 1.465(6) . ? C16A C17A 1.515(7) . ? C4B O3B 1.360(6) . ? C4B C3B 1.367(7) . ? C4B C5B 1.396(7) . ? C3B C2B 1.381(6) . ? C2B C1B 1.404(7) . ? C2B C7B 1.506(7) . ? C1B C6B 1.395(7) . ? C1B O1B 1.399(6) . ? C6B C5B 1.392(7) . ? C7B C6C 1.514(6) . ? C8B O3B 1.412(6) . ? C12B O1B 1.432(5) . ? C12B C13B 1.501(6) . ? C13B O2B 1.237(5) . ? C13B N1B 1.347(6) . ? C14B C15B 1.423(10) . ? C14B N1B 1.529(7) . ? C16B N1B 1.464(6) . ? C16B C17B 1.473(8) . ? C4C O3C 1.377(6) . ? C4C C5C 1.376(6) . ? C4C C3C 1.386(7) . ? C3C C2C 1.380(6) . ? C2C C1C 1.400(6) . ? C2C C7C 1.510(7) . ? C1C C6C 1.385(6) . ? C1C O1C 1.396(5) . ? C6C C5C 1.394(6) . ? C7C C6D 1.504(6) . ? C8C O3C 1.422(5) . ? C12C O1C 1.434(5) . ? C12C C13C 1.512(6) . ? C13C O2C 1.242(5) . ? C13C N1C 1.336(6) . ? C14C N1C 1.475(6) . ? C14C C15C 1.501(7) . ? C16C N1C 1.456(6) . ? C16C C17C 1.507(7) . ? C4D O3D 1.360(5) . ? C4D C5D 1.381(6) . ? C4D C3D 1.383(6) . ? C3D C2D 1.386(6) . ? C2D C1D 1.393(6) . ? C2D C7D 1.527(6) . ? C1D O1D 1.395(5) . ? C1D C6D 1.403(6) . ? C6D C5D 1.376(6) . ? C7D C6A 1.507(7) 2_666 ? C8D O3D 1.429(5) . ? C1DC O1D 1.416(6) . ? C1DC C13D 1.520(7) . ? C13D O2D 1.234(6) . ? C13D N1D 1.339(6) . ? C14D N1D 1.475(7) . ? C14D C15D 1.503(8) . ? C16D N1D 1.459(6) . ? C16D C17D 1.515(7) . ? C1P O1P 1.257(6) . ? C1P C6P 1.415(7) . ? C1P C2P 1.455(7) . ? C2P C3P 1.361(7) . ? C2P N1P 1.431(7) . ? C3P C4P 1.365(7) . ? C4P C5P 1.381(8) . ? C4P N2P 1.467(7) . ? C5P C6P 1.385(7) . ? C6P N3P 1.474(7) . ? N1P O2P 1.232(5) . ? N1P O3P 1.244(5) . ? N2P O5P 1.223(6) . ? N2P O4P 1.233(6) . ? N3P O6P 1.226(6) . ? N3P O7P 1.229(6) . ? C1Q O1Q 1.255(5) . ? C1Q C2Q 1.442(7) . ? C1Q C6Q 1.448(7) . ? C2Q C3Q 1.349(7) . ? C2Q N1Q 1.483(6) . ? C3Q C4Q 1.402(7) . ? C4Q C5Q 1.366(7) . ? C4Q N2Q 1.454(6) . ? C5Q C6Q 1.369(7) . ? C6Q N3Q 1.459(6) . ? N1Q O3Q 1.220(5) . ? N1Q O2Q 1.226(5) . ? N2Q O5Q 1.226(6) . ? N2Q O4Q 1.232(5) . ? N3Q O6Q 1.200(5) . ? N3Q O7Q 1.206(5) . ? C1X C2X 1.499(7) . ? C2X O1X 1.218(6) . ? C2X O2X 1.307(6) . ? C1Y C2Y 1.460(9) . ? C2Y O1Y 1.172(8) . ? C2Y O2Y 1.319(7) . ? C1Z C2Z 1.480(7) . ? C2Z O1Z 1.210(6) . ? C2Z O2Z 1.320(6) . ? C1V C2V 1.498(10) . ? C2V O1V 1.187(8) . ? C2V O2V 1.312(8) . ? C1W C2W 1.500(8) . ? C2W O1W 1.216(7) . ? C2W O2W 1.300(7) . ? 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 O1Z Sr1 O2B 121.84(12) . . ? O1Z Sr1 O2A 125.52(11) . . ? O2B Sr1 O2A 65.32(10) . . ? O1Z Sr1 O1X 120.45(12) . . ? O2B Sr1 O1X 116.72(12) . . ? O2A Sr1 O1X 87.55(12) . . ? O1Z Sr1 O2C 123.04(10) . . ? O2B Sr1 O2C 67.21(10) . . ? O2A Sr1 O2C 109.55(10) . . ? O1X Sr1 O2C 71.15(11) . . ? O1Z Sr1 O1A 71.31(10) . . ? O2B Sr1 O1A 71.70(10) . . ? O2A Sr1 O1A 60.20(11) . . ? O1X Sr1 O1A 140.84(10) . . ? O2C Sr1 O1A 137.46(10) . . ? O1Z Sr1 O1B 70.31(10) . . ? O2B Sr1 O1B 58.94(10) . . ? O2A Sr1 O1B 117.73(10) . . ? O1X Sr1 O1B 141.04(11) . . ? O2C Sr1 O1B 72.48(10) . . ? O1A Sr1 O1B 77.45(10) . . ? O1Z Sr1 O1C 71.12(10) . . ? O2B Sr1 O1C 114.71(9) . . ? O2A Sr1 O1C 161.68(11) . . ? O1X Sr1 O1C 76.11(10) . . ? O2C Sr1 O1C 57.54(9) . . ? O1A Sr1 O1C 138.08(10) . . ? O1B Sr1 O1C 72.96(9) . . ? O1Z Sr1 O2D 69.47(11) . . ? O2B Sr1 O2D 144.35(9) . . ? O2A Sr1 O2D 80.68(10) . . ? O1X Sr1 O2D 69.84(12) . . ? O2C Sr1 O2D 139.08(11) . . ? O1A Sr1 O2D 82.63(10) . . ? O1B Sr1 O2D 139.01(11) . . ? O1C Sr1 O2D 100.92(9) . . ? O1Z Sr1 C13A 115.15(13) . . ? O2B Sr1 C13A 55.11(10) . . ? O2A Sr1 C13A 18.38(13) . . ? O1X Sr1 C13A 105.79(15) . . ? O2C Sr1 C13A 112.98(11) . . ? O1A Sr1 C13A 44.90(13) . . ? O1B Sr1 C13A 100.78(12) . . ? O1C Sr1 C13A 169.60(10) . . ? O2D Sr1 C13A 89.25(10) . . ? O1Z Sr1 C13B 113.12(12) . . ? O2B Sr1 C13B 18.05(10) . . ? O2A Sr1 C13B 83.34(11) . . ? O1X Sr1 C13B 119.35(13) . . ? O2C Sr1 C13B 56.56(11) . . ? O1A Sr1 C13B 80.91(11) . . ? O1B Sr1 C13B 44.38(11) . . ? O1C Sr1 C13B 97.35(10) . . ? O2D Sr1 C13B 161.22(10) . . ? C13A Sr1 C13B 72.70(11) . . ? O3A C4A C5A 118.9(5) . . ? O3A C4A C3A 122.0(6) . . ? C5A C4A C3A 119.2(6) . . ? C4A C3A C2A 120.9(5) . . ? C1A C2A C3A 118.8(5) . . ? C1A C2A C7A 122.4(5) . . ? C3A C2A C7A 118.8(5) . . ? C2A C1A O1A 120.3(5) . . ? C2A C1A C6A 121.4(5) . . ? O1A C1A C6A 118.2(5) . . ? C5A C6A C1A 117.2(5) . . ? C5A C6A C7D 123.8(5) . 2_666 ? C1A C6A C7D 118.9(5) . 2_666 ? C4A C5A C6A 122.4(5) . . ? C6B C7A C2A 111.5(3) . . ? O1A C12A C13A 109.1(4) . . ? O2A C13A N1A 123.3(6) . . ? O2A C13A C12A 121.3(5) . . ? N1A C13A C12A 115.4(5) . . ? O2A C13A Sr1 40.9(3) . . ? N1A C13A Sr1 153.5(4) . . ? C12A C13A Sr1 84.1(3) . . ? C15A C14A N1A 111.6(6) . . ? N1A C16A C17A 113.9(4) . . ? C13A N1A C16A 123.2(5) . . ? C13A N1A C14A 118.6(5) . . ? C16A N1A C14A 118.2(4) . . ? C4A O3A C8A 116.4(5) . . ? C1A O1A C12A 111.2(4) . . ? C1A O1A Sr1 133.1(2) . . ? C12A O1A Sr1 115.3(3) . . ? C13A O2A Sr1 120.8(4) . . ? O3B C4B C3B 116.8(6) . . ? O3B C4B C5B 122.9(6) . . ? C3B C4B C5B 120.4(6) . . ? C4B C3B C2B 122.2(6) . . ? C3B C2B C1B 117.5(5) . . ? C3B C2B C7B 121.0(5) . . ? C1B C2B C7B 121.5(5) . . ? C6B C1B O1B 119.8(5) . . ? C6B C1B C2B 121.2(6) . . ? O1B C1B C2B 119.0(5) . . ? C1B C6B C5B 119.5(5) . . ? C1B C6B C7A 120.0(5) . . ? C5B C6B C7A 120.5(5) . . ? C6B C5B C4B 119.1(5) . . ? C2B C7B C6C 112.6(4) . . ? O1B C12B C13B 108.9(4) . . ? O2B C13B N1B 121.7(4) . . ? O2B C13B C12B 120.5(4) . . ? N1B C13B C12B 117.7(4) . . ? O2B C13B Sr1 39.9(2) . . ? N1B C13B Sr1 149.3(4) . . ? C12B C13B Sr1 85.4(3) . . ? C15B C14B N1B 107.2(7) . . ? N1B C16B C17B 113.5(5) . . ? C13B N1B C16B 123.0(4) . . ? C13B N1B C14B 118.0(4) . . ? C16B N1B C14B 118.9(4) . . ? C4B O3B C8B 119.4(5) . . ? C1B O1B C12B 110.9(3) . . ? C1B O1B Sr1 133.7(2) . . ? C12B O1B Sr1 115.2(3) . . ? C13B O2B Sr1 122.1(3) . . ? O3C C4C C5C 115.8(5) . . ? O3C C4C C3C 124.4(4) . . ? C5C C4C C3C 119.8(5) . . ? C2C C3C C4C 120.9(4) . . ? C3C C2C C1C 118.4(5) . . ? C3C C2C C7C 123.4(4) . . ? C1C C2C C7C 118.3(4) . . ? C6C C1C O1C 119.7(4) . . ? C6C C1C C2C 121.7(4) . . ? O1C C1C C2C 118.5(5) . . ? C1C C6C C5C 118.1(4) . . ? C1C C6C C7B 121.9(4) . . ? C5C C6C C7B 120.0(5) . . ? C4C C5C C6C 121.1(5) . . ? C6D C7C C2C 115.8(4) . . ? O1C C12C C13C 107.6(4) . . ? O2C C13C N1C 122.2(4) . . ? O2C C13C C12C 119.7(4) . . ? N1C C13C C12C 118.1(4) . . ? N1C C14C C15C 112.5(5) . . ? N1C C16C C17C 112.6(5) . . ? C13C N1C C16C 119.2(4) . . ? C13C N1C C14C 123.8(4) . . ? C16C N1C C14C 117.0(4) . . ? C4C O3C C8C 117.8(4) . . ? C1C O1C C12C 113.9(3) . . ? C1C O1C Sr1 126.0(2) . . ? C12C O1C Sr1 120.1(2) . . ? C13C O2C Sr1 127.4(3) . . ? O3D C4D C5D 116.2(4) . . ? O3D C4D C3D 124.5(4) . . ? C5D C4D C3D 119.2(4) . . ? C4D C3D C2D 121.0(4) . . ? C3D C2D C1D 118.6(4) . . ? C3D C2D C7D 119.0(4) . . ? C1D C2D C7D 122.3(4) . . ? C2D C1D O1D 120.5(4) . . ? C2D C1D C6D 121.3(4) . . ? O1D C1D C6D 118.2(4) . . ? C5D C6D C1D 118.0(4) . . ? C5D C6D C7C 120.8(4) . . ? C1D C6D C7C 121.2(4) . . ? C6D C5D C4D 121.9(4) . . ? C6A C7D C2D 116.2(4) 2_666 . ? O1D C1DC C13D 107.3(5) . . ? O2D C13D N1D 124.0(5) . . ? O2D C13D C1DC 120.0(5) . . ? N1D C13D C1DC 116.0(6) . . ? N1D C14D C15D 112.1(5) . . ? N1D C16D C17D 113.1(5) . . ? C13D N1D C16D 119.8(5) . . ? C13D N1D C14D 124.8(5) . . ? C16D N1D C14D 115.4(4) . . ? C4D O3D C8D 117.3(4) . . ? C1D O1D C1DC 112.7(4) . . ? C13D O2D Sr1 130.5(4) . . ? O1P C1P C6P 122.5(5) . . ? O1P C1P C2P 126.3(6) . . ? C6P C1P C2P 111.1(5) . . ? C3P C2P N1P 117.7(5) . . ? C3P C2P C1P 123.9(7) . . ? N1P C2P C1P 118.4(5) . . ? C2P C3P C4P 120.0(6) . . ? C3P C4P C5P 121.1(6) . . ? C3P C4P N2P 120.7(6) . . ? C5P C4P N2P 118.2(7) . . ? C4P C5P C6P 117.9(6) . . ? C5P C6P C1P 125.4(5) . . ? C5P C6P N3P 115.1(6) . . ? C1P C6P N3P 119.3(5) . . ? O2P N1P O3P 121.0(6) . . ? O2P N1P C2P 121.0(5) . . ? O3P N1P C2P 118.0(5) . . ? O5P N2P O4P 125.0(6) . . ? O5P N2P C4P 118.6(6) . . ? O4P N2P C4P 116.4(7) . . ? O6P N3P O7P 125.0(6) . . ? O6P N3P C6P 119.3(6) . . ? O7P N3P C6P 115.7(6) . . ? O1Q C1Q C2Q 120.0(5) . . ? O1Q C1Q C6Q 129.1(5) . . ? C2Q C1Q C6Q 110.9(5) . . ? C3Q C2Q C1Q 126.7(5) . . ? C3Q C2Q N1Q 119.1(4) . . ? C1Q C2Q N1Q 114.3(4) . . ? C2Q C3Q C4Q 117.3(5) . . ? C5Q C4Q C3Q 121.3(5) . . ? C5Q C4Q N2Q 119.7(5) . . ? C3Q C4Q N2Q 118.9(5) . . ? C4Q C5Q C6Q 119.9(5) . . ? C5Q C6Q C1Q 123.8(5) . . ? C5Q C6Q N3Q 117.7(5) . . ? C1Q C6Q N3Q 118.5(5) . . ? O3Q N1Q O2Q 125.6(5) . . ? O3Q N1Q C2Q 117.2(6) . . ? O2Q N1Q C2Q 117.3(5) . . ? O5Q N2Q O4Q 123.6(5) . . ? O5Q N2Q C4Q 118.3(5) . . ? O4Q N2Q C4Q 118.2(5) . . ? O6Q N3Q O7Q 121.9(5) . . ? O6Q N3Q C6Q 117.4(5) . . ? O7Q N3Q C6Q 120.4(5) . . ? O1X C2X O2X 124.6(5) . . ? O1X C2X C1X 122.8(6) . . ? O2X C2X C1X 112.5(6) . . ? C2X O1X Sr1 128.2(4) . . ? O1Y C2Y O2Y 119.6(7) . . ? O1Y C2Y C1Y 126.1(8) . . ? O2Y C2Y C1Y 114.3(6) . . ? O1Z C2Z O2Z 123.0(6) . . ? O1Z C2Z C1Z 124.0(5) . . ? O2Z C2Z C1Z 113.0(5) . . ? C2Z O1Z Sr1 152.9(4) . . ? O1V C2V O2V 121.2(9) . . ? O1V C2V C1V 125.3(8) . . ? O2V C2V C1V 113.6(7) . . ? O1W C2W O2W 124.9(6) . . ? O1W C2W C1W 122.6(6) . . ? O2W C2W C1W 112.4(7) . . ? 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 O3A C4A C3A C2A -179.6(4) . . . . ? C5A C4A C3A C2A 1.5(7) . . . . ? C4A C3A C2A C1A -1.0(7) . . . . ? C4A C3A C2A C7A 178.2(4) . . . . ? C3A C2A C1A O1A -179.6(4) . . . . ? C7A C2A C1A O1A 1.3(6) . . . . ? C3A C2A C1A C6A 0.2(6) . . . . ? C7A C2A C1A C6A -178.9(4) . . . . ? C2A C1A C6A C5A 0.0(6) . . . . ? O1A C1A C6A C5A 179.8(4) . . . . ? C2A C1A C6A C7D 177.5(4) . . . 2_666 ? O1A C1A C6A C7D -2.6(6) . . . 2_666 ? O3A C4A C5A C6A 179.8(4) . . . . ? C3A C4A C5A C6A -1.3(7) . . . . ? C1A C6A C5A C4A 0.5(7) . . . . ? C7D C6A C5A C4A -176.9(5) 2_666 . . . ? C1A C2A C7A C6B 108.3(5) . . . . ? C3A C2A C7A C6B -70.8(6) . . . . ? O1A C12A C13A O2A 3.1(6) . . . . ? O1A C12A C13A N1A -178.0(4) . . . . ? O1A C12A C13A Sr1 20.8(3) . . . . ? O1Z Sr1 C13A O2A 128.5(3) . . . . ? O2B Sr1 C13A O2A -119.0(4) . . . . ? O1X Sr1 C13A O2A -7.1(4) . . . . ? O2C Sr1 C13A O2A -82.9(3) . . . . ? O1A Sr1 C13A O2A 142.0(4) . . . . ? O1B Sr1 C13A O2A -158.3(3) . . . . ? O1C Sr1 C13A O2A -106.2(7) . . . . ? O2D Sr1 C13A O2A 61.7(3) . . . . ? C13B Sr1 C13A O2A -123.5(4) . . . . ? O1Z Sr1 C13A N1A -167.4(9) . . . . ? O2B Sr1 C13A N1A -54.9(9) . . . . ? O2A Sr1 C13A N1A 64.1(10) . . . . ? O1X Sr1 C13A N1A 57.0(9) . . . . ? O2C Sr1 C13A N1A -18.8(10) . . . . ? O1A Sr1 C13A N1A -153.9(10) . . . . ? O1B Sr1 C13A N1A -94.2(9) . . . . ? O1C Sr1 C13A N1A -42.1(15) . . . . ? O2D Sr1 C13A N1A 125.8(9) . . . . ? C13B Sr1 C13A N1A -59.5(9) . . . . ? O1Z Sr1 C13A C12A -28.1(3) . . . . ? O2B Sr1 C13A C12A 84.4(3) . . . . ? O2A Sr1 C13A C12A -156.6(5) . . . . ? O1X Sr1 C13A C12A -163.7(2) . . . . ? O2C Sr1 C13A C12A 120.4(2) . . . . ? O1A Sr1 C13A C12A -14.7(2) . . . . ? O1B Sr1 C13A C12A 45.0(3) . . . . ? O1C Sr1 C13A C12A 97.1(8) . . . . ? O2D Sr1 C13A C12A -95.0(3) . . . . ? C13B Sr1 C13A C12A 79.8(3) . . . . ? O2A C13A N1A C16A -172.7(4) . . . . ? C12A C13A N1A C16A 8.4(7) . . . . ? Sr1 C13A N1A C16A 142.5(8) . . . . ? O2A C13A N1A C14A 6.2(7) . . . . ? C12A C13A N1A C14A -172.6(4) . . . . ? Sr1 C13A N1A C14A -38.5(11) . . . . ? C17A C16A N1A C13A 80.3(6) . . . . ? C17A C16A N1A C14A -98.6(6) . . . . ? C15A C14A N1A C13A -94.0(6) . . . . ? C15A C14A N1A C16A 85.1(6) . . . . ? C5A C4A O3A C8A -148.3(6) . . . . ? C3A C4A O3A C8A 32.8(8) . . . . ? C2A C1A O1A C12A 87.2(5) . . . . ? C6A C1A O1A C12A -92.7(5) . . . . ? C2A C1A O1A Sr1 -84.5(5) . . . . ? C6A C1A O1A Sr1 95.6(4) . . . . ? C13A C12A O1A C1A 157.4(4) . . . . ? C13A C12A O1A Sr1 -29.3(4) . . . . ? O1Z Sr1 O1A C1A -4.3(4) . . . . ? O2B Sr1 O1A C1A 130.0(4) . . . . ? O2A Sr1 O1A C1A -158.6(4) . . . . ? O1X Sr1 O1A C1A -119.9(4) . . . . ? O2C Sr1 O1A C1A 114.5(4) . . . . ? O1B Sr1 O1A C1A 68.8(4) . . . . ? O1C Sr1 O1A C1A 23.0(4) . . . . ? O2D Sr1 O1A C1A -75.1(4) . . . . ? C13A Sr1 O1A C1A -171.5(4) . . . . ? C13B Sr1 O1A C1A 113.9(4) . . . . ? O1Z Sr1 O1A C12A -175.8(3) . . . . ? O2B Sr1 O1A C12A -41.5(3) . . . . ? O2A Sr1 O1A C12A 30.0(3) . . . . ? O1X Sr1 O1A C12A 68.6(3) . . . . ? O2C Sr1 O1A C12A -56.9(3) . . . . ? O1B Sr1 O1A C12A -102.6(3) . . . . ? O1C Sr1 O1A C12A -148.4(3) . . . . ? O2D Sr1 O1A C12A 113.5(3) . . . . ? C13A Sr1 O1A C12A 17.1(3) . . . . ? C13B Sr1 O1A C12A -57.5(3) . . . . ? N1A C13A O2A Sr1 -151.3(4) . . . . ? C12A C13A O2A Sr1 27.5(5) . . . . ? O1Z Sr1 O2A C13A -60.5(4) . . . . ? O2B Sr1 O2A C13A 52.2(3) . . . . ? O1X Sr1 O2A C13A 173.2(4) . . . . ? O2C Sr1 O2A C13A 104.2(3) . . . . ? O1A Sr1 O2A C13A -30.1(3) . . . . ? O1B Sr1 O2A C13A 24.2(4) . . . . ? O1C Sr1 O2A C13A 146.5(3) . . . . ? O2D Sr1 O2A C13A -116.9(4) . . . . ? C13B Sr1 O2A C13A 53.2(3) . . . . ? O3B C4B C3B C2B 176.2(4) . . . . ? C5B C4B C3B C2B -2.9(7) . . . . ? C4B C3B C2B C1B -0.4(6) . . . . ? C4B C3B C2B C7B 177.9(4) . . . . ? C3B C2B C1B C6B 4.5(6) . . . . ? C7B C2B C1B C6B -173.8(4) . . . . ? C3B C2B C1B O1B -173.8(4) . . . . ? C7B C2B C1B O1B 8.0(6) . . . . ? O1B C1B C6B C5B 172.9(4) . . . . ? C2B C1B C6B C5B -5.3(6) . . . . ? O1B C1B C6B C7A -8.9(6) . . . . ? C2B C1B C6B C7A 172.9(4) . . . . ? C2A C7A C6B C1B -100.2(5) . . . . ? C2A C7A C6B C5B 78.0(6) . . . . ? C1B C6B C5B C4B 2.0(6) . . . . ? C7A C6B C5B C4B -176.2(4) . . . . ? O3B C4B C5B C6B -177.0(4) . . . . ? C3B C4B C5B C6B 2.0(7) . . . . ? C3B C2B C7B C6C -83.4(5) . . . . ? C1B C2B C7B C6C 94.9(5) . . . . ? O1B C12B C13B O2B 0.1(7) . . . . ? O1B C12B C13B N1B 178.7(4) . . . . ? O1B C12B C13B Sr1 19.9(4) . . . . ? O1Z Sr1 C13B O2B 122.7(4) . . . . ? O2A Sr1 C13B O2B -3.1(4) . . . . ? O1X Sr1 C13B O2B -86.5(4) . . . . ? O2C Sr1 C13B O2B -121.9(4) . . . . ? O1A Sr1 C13B O2B 57.7(4) . . . . ? O1B Sr1 C13B O2B 139.0(5) . . . . ? O1C Sr1 C13B O2B -164.7(4) . . . . ? O2D Sr1 C13B O2B 28.7(7) . . . . ? C13A Sr1 C13B O2B 12.2(4) . . . . ? O1Z Sr1 C13B N1B -171.4(6) . . . . ? O2B Sr1 C13B N1B 65.9(6) . . . . ? O2A Sr1 C13B N1B 62.8(6) . . . . ? O1X Sr1 C13B N1B -20.6(7) . . . . ? O2C Sr1 C13B N1B -56.0(6) . . . . ? O1A Sr1 C13B N1B 123.6(6) . . . . ? O1B Sr1 C13B N1B -155.1(7) . . . . ? O1C Sr1 C13B N1B -98.8(6) . . . . ? O2D Sr1 C13B N1B 94.6(7) . . . . ? C13A Sr1 C13B N1B 78.1(6) . . . . ? O1Z Sr1 C13B C12B -30.2(3) . . . . ? O2B Sr1 C13B C12B -152.9(6) . . . . ? O2A Sr1 C13B C12B -156.1(3) . . . . ? O1X Sr1 C13B C12B 120.5(3) . . . . ? O2C Sr1 C13B C12B 85.2(3) . . . . ? O1A Sr1 C13B C12B -95.3(3) . . . . ? O1B Sr1 C13B C12B -14.0(2) . . . . ? O1C Sr1 C13B C12B 42.4(3) . . . . ? O2D Sr1 C13B C12B -124.3(4) . . . . ? C13A Sr1 C13B C12B -140.7(3) . . . . ? O2B C13B N1B C16B -174.3(5) . . . . ? C12B C13B N1B C16B 7.1(8) . . . . ? Sr1 C13B N1B C16B 142.2(5) . . . . ? O2B C13B N1B C14B 8.1(8) . . . . ? C12B C13B N1B C14B -170.5(5) . . . . ? Sr1 C13B N1B C14B -35.4(9) . . . . ? C17B C16B N1B C13B 93.0(7) . . . . ? C17B C16B N1B C14B -89.5(7) . . . . ? C15B C14B N1B C13B -87.5(7) . . . . ? C15B C14B N1B C16B 94.9(7) . . . . ? C3B C4B O3B C8B 177.6(5) . . . . ? C5B C4B O3B C8B -3.4(7) . . . . ? C6B C1B O1B C12B -87.0(5) . . . . ? C2B C1B O1B C12B 91.3(5) . . . . ? C6B C1B O1B Sr1 88.9(5) . . . . ? C2B C1B O1B Sr1 -92.8(4) . . . . ? C13B C12B O1B C1B 149.0(4) . . . . ? C13B C12B O1B Sr1 -27.7(5) . . . . ? O1Z Sr1 O1B C1B 4.6(4) . . . . ? O2B Sr1 O1B C1B -145.8(4) . . . . ? O2A Sr1 O1B C1B -116.0(4) . . . . ? O1X Sr1 O1B C1B 119.0(4) . . . . ? O2C Sr1 O1B C1B 140.7(4) . . . . ? O1A Sr1 O1B C1B -69.8(4) . . . . ? O1C Sr1 O1B C1B 80.1(4) . . . . ? O2D Sr1 O1B C1B -7.0(4) . . . . ? C13A Sr1 O1B C1B -108.4(4) . . . . ? C13B Sr1 O1B C1B -159.6(4) . . . . ? O1Z Sr1 O1B C12B -179.6(3) . . . . ? O2B Sr1 O1B C12B 29.9(3) . . . . ? O2A Sr1 O1B C12B 59.8(3) . . . . ? O1X Sr1 O1B C12B -65.2(3) . . . . ? O2C Sr1 O1B C12B -43.6(3) . . . . ? O1A Sr1 O1B C12B 106.0(3) . . . . ? O1C Sr1 O1B C12B -104.1(3) . . . . ? O2D Sr1 O1B C12B 168.8(3) . . . . ? C13A Sr1 O1B C12B 67.3(3) . . . . ? C13B Sr1 O1B C12B 16.2(3) . . . . ? N1B C13B O2B Sr1 -146.8(4) . . . . ? C12B C13B O2B Sr1 31.8(7) . . . . ? O1Z Sr1 O2B C13B -65.6(4) . . . . ? O2A Sr1 O2B C13B 176.6(4) . . . . ? O1X Sr1 O2B C13B 103.1(4) . . . . ? O2C Sr1 O2B C13B 50.2(4) . . . . ? O1A Sr1 O2B C13B -118.5(4) . . . . ? O1B Sr1 O2B C13B -32.4(4) . . . . ? O1C Sr1 O2B C13B 16.8(4) . . . . ? O2D Sr1 O2B C13B -164.6(4) . . . . ? C13A Sr1 O2B C13B -165.8(5) . . . . ? O3C C4C C3C C2C 178.0(4) . . . . ? C5C C4C C3C C2C -1.2(7) . . . . ? C4C C3C C2C C1C 1.7(7) . . . . ? C4C C3C C2C C7C -177.6(4) . . . . ? C3C C2C C1C C6C -1.5(7) . . . . ? C7C C2C C1C C6C 177.8(4) . . . . ? C3C C2C C1C O1C 175.5(4) . . . . ? C7C C2C C1C O1C -5.2(6) . . . . ? O1C C1C C6C C5C -176.2(4) . . . . ? C2C C1C C6C C5C 0.7(7) . . . . ? O1C C1C C6C C7B 2.5(7) . . . . ? C2C C1C C6C C7B 179.5(4) . . . . ? C2B C7B C6C C1C -109.9(5) . . . . ? C2B C7B C6C C5C 68.9(6) . . . . ? O3C C4C C5C C6C -178.9(4) . . . . ? C3C C4C C5C C6C 0.4(7) . . . . ? C1C C6C C5C C4C -0.2(7) . . . . ? C7B C6C C5C C4C -179.0(4) . . . . ? C3C C2C C7C C6D -7.4(7) . . . . ? C1C C2C C7C C6D 173.3(4) . . . . ? O1C C12C C13C O2C 5.0(6) . . . . ? O1C C12C C13C N1C -174.1(4) . . . . ? O2C C13C N1C C16C -0.4(8) . . . . ? C12C C13C N1C C16C 178.6(4) . . . . ? O2C C13C N1C C14C 178.3(5) . . . . ? C12C C13C N1C C14C -2.7(7) . . . . ? C17C C16C N1C C13C -94.1(6) . . . . ? C17C C16C N1C C14C 87.1(6) . . . . ? C15C C14C N1C C13C -106.0(6) . . . . ? C15C C14C N1C C16C 72.8(6) . . . . ? C5C C4C O3C C8C 179.8(4) . . . . ? C3C C4C O3C C8C 0.6(7) . . . . ? C6C C1C O1C C12C -92.0(5) . . . . ? C2C C1C O1C C12C 90.9(5) . . . . ? C6C C1C O1C Sr1 90.5(4) . . . . ? C2C C1C O1C Sr1 -86.5(5) . . . . ? C13C C12C O1C C1C 158.0(4) . . . . ? C13C C12C O1C Sr1 -24.3(5) . . . . ? O1Z Sr1 O1C C1C -4.7(3) . . . . ? O2B Sr1 O1C C1C -121.8(3) . . . . ? O2A Sr1 O1C C1C 152.3(4) . . . . ? O1X Sr1 O1C C1C 124.9(4) . . . . ? O2C Sr1 O1C C1C -158.9(4) . . . . ? O1A Sr1 O1C C1C -32.1(4) . . . . ? O1B Sr1 O1C C1C -79.1(3) . . . . ? O2D Sr1 O1C C1C 59.0(4) . . . . ? C13A Sr1 O1C C1C -133.3(8) . . . . ? C13B Sr1 O1C C1C -116.6(3) . . . . ? O1Z Sr1 O1C C12C 178.0(3) . . . . ? O2B Sr1 O1C C12C 60.9(3) . . . . ? O2A Sr1 O1C C12C -25.0(5) . . . . ? O1X Sr1 O1C C12C -52.5(3) . . . . ? O2C Sr1 O1C C12C 23.8(3) . . . . ? O1A Sr1 O1C C12C 150.6(3) . . . . ? O1B Sr1 O1C C12C 103.5(3) . . . . ? O2D Sr1 O1C C12C -118.3(3) . . . . ? C13A Sr1 O1C C12C 49.4(9) . . . . ? C13B Sr1 O1C C12C 66.0(3) . . . . ? N1C C13C O2C Sr1 -161.5(3) . . . . ? C12C C13C O2C Sr1 19.5(7) . . . . ? O1Z Sr1 O2C C13C -52.2(4) . . . . ? O2B Sr1 O2C C13C -166.4(4) . . . . ? O2A Sr1 O2C C13C 142.7(4) . . . . ? O1X Sr1 O2C C13C 62.4(4) . . . . ? O1A Sr1 O2C C13C -150.5(4) . . . . ? O1B Sr1 O2C C13C -103.4(4) . . . . ? O1C Sr1 O2C C13C -22.8(4) . . . . ? O2D Sr1 O2C C13C 44.2(5) . . . . ? C13A Sr1 O2C C13C 162.0(4) . . . . ? C13B Sr1 O2C C13C -149.8(5) . . . . ? O3D C4D C3D C2D -180.0(5) . . . . ? C5D C4D C3D C2D 1.1(8) . . . . ? C4D C3D C2D C1D -0.2(8) . . . . ? C4D C3D C2D C7D 175.4(5) . . . . ? C3D C2D C1D O1D 177.0(5) . . . . ? C7D C2D C1D O1D 1.5(8) . . . . ? C3D C2D C1D C6D -0.9(8) . . . . ? C7D C2D C1D C6D -176.4(5) . . . . ? C2D C1D C6D C5D 1.1(8) . . . . ? O1D C1D C6D C5D -176.9(5) . . . . ? C2D C1D C6D C7C 179.1(5) . . . . ? O1D C1D C6D C7C 1.2(7) . . . . ? C2C C7C C6D C5D 72.6(7) . . . . ? C2C C7C C6D C1D -105.4(6) . . . . ? C1D C6D C5D C4D -0.1(8) . . . . ? C7C C6D C5D C4D -178.2(5) . . . . ? O3D C4D C5D C6D -180.0(5) . . . . ? C3D C4D C5D C6D -1.0(8) . . . . ? C3D C2D C7D C6A 68.3(6) . . . 2_666 ? C1D C2D C7D C6A -116.3(5) . . . 2_666 ? O1D C1DC C13D O2D -18.7(7) . . . . ? O1D C1DC C13D N1D 161.2(4) . . . . ? O2D C13D N1D C16D 5.9(8) . . . . ? C1DC C13D N1D C16D -174.0(5) . . . . ? O2D C13D N1D C14D -171.3(5) . . . . ? C1DC C13D N1D C14D 8.8(7) . . . . ? C17D C16D N1D C13D 116.3(6) . . . . ? C17D C16D N1D C14D -66.3(7) . . . . ? C15D C14D N1D C13D 113.4(6) . . . . ? C15D C14D N1D C16D -63.9(6) . . . . ? C5D C4D O3D C8D -170.7(5) . . . . ? C3D C4D O3D C8D 10.4(8) . . . . ? C2D C1D O1D C1DC 84.5(6) . . . . ? C6D C1D O1D C1DC -97.6(5) . . . . ? C13D C1DC O1D C1D 163.4(4) . . . . ? N1D C13D O2D Sr1 79.0(6) . . . . ? C1DC C13D O2D Sr1 -101.1(5) . . . . ? O1Z Sr1 O2D C13D 148.4(4) . . . . ? O2B Sr1 O2D C13D -95.2(4) . . . . ? O2A Sr1 O2D C13D -77.9(4) . . . . ? O1X Sr1 O2D C13D 12.9(4) . . . . ? O2C Sr1 O2D C13D 31.2(5) . . . . ? O1A Sr1 O2D C13D -138.8(4) . . . . ? O1B Sr1 O2D C13D 160.1(4) . . . . ? O1C Sr1 O2D C13D 83.5(4) . . . . ? C13A Sr1 O2D C13D -94.3(4) . . . . ? C13B Sr1 O2D C13D -110.0(5) . . . . ? O1P C1P C2P C3P -175.7(5) . . . . ? C6P C1P C2P C3P 5.9(7) . . . . ? O1P C1P C2P N1P 3.9(7) . . . . ? C6P C1P C2P N1P -174.5(4) . . . . ? N1P C2P C3P C4P -179.0(4) . . . . ? C1P C2P C3P C4P 0.6(8) . . . . ? C2P C3P C4P C5P -4.5(8) . . . . ? C2P C3P C4P N2P 175.7(5) . . . . ? C3P C4P C5P C6P 1.2(8) . . . . ? N2P C4P C5P C6P -179.0(5) . . . . ? C4P C5P C6P C1P 6.5(8) . . . . ? C4P C5P C6P N3P -177.4(5) . . . . ? O1P C1P C6P C5P 172.0(5) . . . . ? C2P C1P C6P C5P -9.5(7) . . . . ? O1P C1P C6P N3P -3.9(8) . . . . ? C2P C1P C6P N3P 174.5(5) . . . . ? C3P C2P N1P O2P 152.5(5) . . . . ? C1P C2P N1P O2P -27.2(6) . . . . ? C3P C2P N1P O3P -27.2(6) . . . . ? C1P C2P N1P O3P 153.1(4) . . . . ? C3P C4P N2P O5P 168.9(6) . . . . ? C5P C4P N2P O5P -10.9(8) . . . . ? C3P C4P N2P O4P -11.1(8) . . . . ? C5P C4P N2P O4P 169.1(5) . . . . ? C5P C6P N3P O6P -42.9(8) . . . . ? C1P C6P N3P O6P 133.4(6) . . . . ? C5P C6P N3P O7P 135.3(5) . . . . ? C1P C6P N3P O7P -48.3(7) . . . . ? O1Q C1Q C2Q C3Q -179.6(6) . . . . ? C6Q C1Q C2Q C3Q 1.9(8) . . . . ? O1Q C1Q C2Q N1Q 0.3(8) . . . . ? C6Q C1Q C2Q N1Q -178.2(5) . . . . ? C1Q C2Q C3Q C4Q 0.6(9) . . . . ? N1Q C2Q C3Q C4Q -179.3(5) . . . . ? C2Q C3Q C4Q C5Q -2.4(9) . . . . ? C2Q C3Q C4Q N2Q 176.5(5) . . . . ? C3Q C4Q C5Q C6Q 1.5(9) . . . . ? N2Q C4Q C5Q C6Q -177.4(5) . . . . ? C4Q C5Q C6Q C1Q 1.4(9) . . . . ? C4Q C5Q C6Q N3Q -179.6(5) . . . . ? O1Q C1Q C6Q C5Q 178.8(6) . . . . ? C2Q C1Q C6Q C5Q -2.9(8) . . . . ? O1Q C1Q C6Q N3Q -0.2(9) . . . . ? C2Q C1Q C6Q N3Q 178.1(5) . . . . ? C3Q C2Q N1Q O3Q -75.0(7) . . . . ? C1Q C2Q N1Q O3Q 105.1(5) . . . . ? C3Q C2Q N1Q O2Q 105.0(6) . . . . ? C1Q C2Q N1Q O2Q -75.0(6) . . . . ? C5Q C4Q N2Q O5Q 2.7(8) . . . . ? C3Q C4Q N2Q O5Q -176.2(5) . . . . ? C5Q C4Q N2Q O4Q -177.4(5) . . . . ? C3Q C4Q N2Q O4Q 3.6(8) . . . . ? C5Q C6Q N3Q O6Q -0.7(8) . . . . ? C1Q C6Q N3Q O6Q 178.4(6) . . . . ? C5Q C6Q N3Q O7Q -175.6(6) . . . . ? C1Q C6Q N3Q O7Q 3.5(8) . . . . ? O2X C2X O1X Sr1 -140.9(4) . . . . ? C1X C2X O1X Sr1 38.6(7) . . . . ? O1Z Sr1 O1X C2X 168.6(4) . . . . ? O2B Sr1 O1X C2X -0.2(4) . . . . ? O2A Sr1 O1X C2X -60.9(4) . . . . ? O2C Sr1 O1X C2X 50.7(4) . . . . ? O1A Sr1 O1X C2X -93.7(4) . . . . ? O1B Sr1 O1X C2X 72.5(5) . . . . ? O1C Sr1 O1X C2X 110.7(4) . . . . ? O2D Sr1 O1X C2X -141.9(4) . . . . ? C13A Sr1 O1X C2X -58.7(4) . . . . ? C13B Sr1 O1X C2X 20.0(4) . . . . ? O2Z C2Z O1Z Sr1 -15.2(10) . . . . ? C1Z C2Z O1Z Sr1 165.0(5) . . . . ? O2B Sr1 O1Z C2Z -138.3(7) . . . . ? O2A Sr1 O1Z C2Z -57.5(8) . . . . ? O1X Sr1 O1Z C2Z 53.5(7) . . . . ? O2C Sr1 O1Z C2Z 139.8(7) . . . . ? O1A Sr1 O1Z C2Z -85.2(7) . . . . ? O1B Sr1 O1Z C2Z -168.1(7) . . . . ? O1C Sr1 O1Z C2Z 113.8(7) . . . . ? O2D Sr1 O1Z C2Z 3.8(7) . . . . ? C13A Sr1 O1Z C2Z -75.2(7) . . . . ? C13B Sr1 O1Z C2Z -156.2(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 O2V H2V1 O1W 0.82 1.88 2.668(7) 160.1 . O2W H2W1 O1P 0.82 1.85 2.658(5) 166.3 . O2W H2W1 O2P 0.82 2.42 2.816(6) 110.9 . O2X H2X1 O1Q 0.82 1.82 2.592(5) 156.4 . O2X H2X1 O7Q 0.82 2.29 2.794(6) 119.8 . O2Y H2Y1 O6Q 0.82 2.56 3.050(7) 119.9 . _diffrn_measured_fraction_theta_max 0.705 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.705 _refine_diff_density_max 0.351 _refine_diff_density_min -0.352 _refine_diff_density_rms 0.064 #===END data_ComplexII _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C140.70 H208.10 Cl4 N8 O34.70 Sr2' _chemical_formula_weight 2883.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.553(2) _cell_length_b 16.602(8) _cell_length_c 19.139(5) _cell_angle_alpha 72.19(3) _cell_angle_beta 69.874(15) _cell_angle_gamma 60.09(3) _cell_volume 4222(2) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.134 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1530 _exptl_absorpt_coefficient_mu 0.761 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10623 _diffrn_reflns_av_R_equivalents 0.0714 _diffrn_reflns_av_sigmaI/netI 0.1681 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 24.97 _reflns_number_total 10061 _reflns_number_gt 5149 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.1803P)^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 SHELXL _refine_ls_extinction_coef 0.0063(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10061 _refine_ls_number_parameters 877 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1998 _refine_ls_R_factor_gt 0.0913 _refine_ls_wR_factor_ref 0.2931 _refine_ls_wR_factor_gt 0.2308 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.435 _refine_ls_shift/su_mean 0.006 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr01 Sr 0.06492(9) 0.30380(6) 1.23777(5) 0.0304(5) Uani 1 d . . . Cl1 Cl 0.0196(2) 0.49797(17) 1.16983(17) 0.0485(10) Uani 1 d . . . Cl2 Cl 0.4326(5) 0.8167(4) 0.6187(3) 0.135(2) Uani 1 d . . . O1B O 0.0083(6) 0.1736(4) 1.3193(3) 0.031(2) Uani 1 d . . . O2B O 0.1266(6) 0.2032(5) 1.3577(4) 0.031(2) Uani 1 d . . . N1B N 0.0857(8) 0.1499(6) 1.4824(5) 0.037(3) Uani 1 d . . . C1B C -0.0257(9) 0.1254(6) 1.2954(5) 0.028(3) Uani 1 d . . . C2B C 0.0445(9) 0.0406(7) 1.2685(5) 0.027(3) Uani 1 d . . . C3B C 0.0136(10) -0.0090(7) 1.2466(5) 0.025(2) Uiso 1 d . . . H3B H 0.0595 -0.0663 1.2284 0.030 Uiso 1 calc R . . C4B C -0.0817(10) 0.0218(6) 1.2500(5) 0.034(4) Uani 1 d . . . C5B C -0.1496(9) 0.1071(6) 1.2773(5) 0.032(3) Uani 1 d . . . H5B H -0.2155 0.1296 1.2797 0.039 Uiso 1 calc R . . C6B C -0.1209(9) 0.1587(6) 1.3007(5) 0.024(2) Uiso 1 d . . . C7B C 0.1515(9) 0.0036(6) 1.2621(5) 0.028(4) Uani 1 d . . . H7B1 H 0.1782 -0.0643 1.2834 0.034 Uiso 1 calc R . . H7B2 H 0.1594 0.0364 1.2930 0.034 Uiso 1 calc R . . C8B C -0.1120(10) -0.0360(7) 1.2231(6) 0.038(4) Uani 1 d . . . C9B C -0.0522(10) -0.0552(7) 1.1430(6) 0.048(4) Uani 1 d . . . H9B1 H -0.0717 -0.0914 1.1258 0.072 Uiso 1 calc R . . H9B2 H 0.0159 -0.0912 1.1435 0.072 Uiso 1 calc R . . H9B3 H -0.0627 0.0048 1.1086 0.072 Uiso 1 calc R . . C10B C -0.0942(11) -0.1287(7) 1.2778(7) 0.058(4) Uani 1 d . . . H10A H -0.1282 -0.1156 1.3292 0.087 Uiso 1 calc R . . H10B H -0.0254 -0.1658 1.2752 0.087 Uiso 1 calc R . . H10C H -0.1177 -0.1642 1.2641 0.087 Uiso 1 calc R . . C11B C -0.2164(10) 0.0136(8) 1.2224(7) 0.053(4) Uani 1 d . . . H11A H -0.2551 0.0250 1.2734 0.080 Uiso 1 calc R . . H11B H -0.2322 -0.0256 1.2053 0.080 Uiso 1 calc R . . H11C H -0.2300 0.0739 1.1879 0.080 Uiso 1 calc R . . C12B C 0.0106(9) 0.1445(7) 1.3968(5) 0.038(4) Uani 1 d . . . H12A H 0.0322 0.0756 1.4107 0.046 Uiso 1 calc R . . H12B H -0.0543 0.1760 1.4284 0.046 Uiso 1 calc R . . C13B C 0.0788(10) 0.1703(7) 1.4104(7) 0.036(4) Uani 1 d . . . C14B C 0.0304(10) 0.1104(9) 1.5456(6) 0.058(4) Uani 1 d . . . H14A H 0.0695 0.0700 1.5833 0.069 Uiso 1 calc R . . H14B H 0.0158 0.0699 1.5280 0.069 Uiso 1 calc R . . C15B C -0.0637(11) 0.1853(10) 1.5838(8) 0.083(5) Uani 1 d . . . H15A H -0.0498 0.2247 1.6025 0.124 Uiso 1 calc R . . H15B H -0.0980 0.1545 1.6261 0.124 Uiso 1 calc R . . H15C H -0.1035 0.2248 1.5472 0.124 Uiso 1 calc R . . C16B C 0.1584(11) 0.1661(8) 1.4974(7) 0.059(5) Uani 1 d . . . H16A H 0.2124 0.1582 1.4524 0.071 Uiso 1 calc R . . H16B H 0.1837 0.1184 1.5401 0.071 Uiso 1 calc R . . C17B C 0.1162(12) 0.2650(10) 1.5162(8) 0.084(5) Uani 1 d . . . H17A H 0.0946 0.3125 1.4728 0.127 Uiso 1 calc R . . H17B H 0.1654 0.2721 1.5278 0.127 Uiso 1 calc R . . H17C H 0.0617 0.2737 1.5600 0.127 Uiso 1 calc R . . O1A O 0.2171(5) 0.1463(4) 1.2052(3) 0.025(2) Uani 1 d . . . O2A O 0.2292(6) 0.2876(5) 1.2246(4) 0.042(2) Uani 1 d . . . N1A N 0.3515(8) 0.1990(6) 1.2839(5) 0.038(3) Uani 1 d . . . C1A C 0.2410(8) 0.0859(6) 1.1548(5) 0.029(3) Uani 1 d . . . C2A C 0.2919(8) 0.1003(6) 1.0819(5) 0.029(2) Uani 1 d . . . C3A C 0.3127(8) 0.0384(6) 1.0350(5) 0.030(2) Uani 1 d . . . H3A H 0.3469 0.0466 0.9842 0.036 Uiso 1 calc R . . C4A C 0.2851(8) -0.0349(6) 1.0601(5) 0.028(3) Uani 1 d . . . C5A C 0.2321(8) -0.0421(6) 1.1334(5) 0.030(2) Uani 1 d . . . H5A H 0.2107 -0.0899 1.1515 0.036 Uiso 1 calc R . . C6A C 0.2092(8) 0.0171(6) 1.1813(5) 0.029(2) Uani 1 d . . . C7A C 0.3299(8) 0.1721(6) 1.0576(5) 0.029(3) Uani 1 d . . . H7A1 H 0.3972 0.1395 1.0622 0.034 Uiso 1 calc R . . H7A2 H 0.2931 0.2174 1.0935 0.034 Uiso 1 calc R . . C8A C 0.3123(10) -0.1045(6) 1.0092(5) 0.034(4) Uani 1 d . . . C9A C 0.3654(10) -0.0801(8) 0.9303(6) 0.051(4) Uani 1 d . . . H9A1 H 0.3821 -0.1265 0.8998 0.076 Uiso 1 calc R . . H9A2 H 0.4240 -0.0808 0.9325 0.076 Uiso 1 calc R . . H9A3 H 0.3245 -0.0172 0.9073 0.076 Uiso 1 calc R . . C10A C 0.2204(12) -0.1017(8) 1.0045(6) 0.059(5) Uani 1 d . . . H10D H 0.1819 -0.0394 0.9792 0.088 Uiso 1 calc R . . H10E H 0.1835 -0.1142 1.0555 0.088 Uiso 1 calc R . . H10F H 0.2370 -0.1498 0.9758 0.088 Uiso 1 calc R . . C11A C 0.3735(10) -0.2034(7) 1.0443(6) 0.061(4) Uani 1 d . . . H11D H 0.3906 -0.2482 1.0122 0.091 Uiso 1 calc R . . H11E H 0.3374 -0.2199 1.0944 0.091 Uiso 1 calc R . . H11F H 0.4320 -0.2060 1.0488 0.091 Uiso 1 calc R . . C12A C 0.2929(9) 0.1199(6) 1.2387(6) 0.031(3) Uani 1 d . . . H12C H 0.3552 0.0850 1.2056 0.037 Uiso 1 calc R . . H12D H 0.2862 0.0784 1.2878 0.037 Uiso 1 calc R . . C13A C 0.2892(10) 0.2092(7) 1.2501(6) 0.038(4) Uani 1 d . . . C14A C 0.4201(9) 0.1089(8) 1.3168(6) 0.047(4) Uani 1 d . . . H14C H 0.3959 0.0612 1.3290 0.057 Uiso 1 calc R . . H14D H 0.4248 0.1162 1.3645 0.057 Uiso 1 calc R . . C15A C 0.5210(9) 0.0731(9) 1.2637(7) 0.065(5) Uani 1 d . . . H15D H 0.5194 0.0534 1.2211 0.098 Uiso 1 calc R . . H15E H 0.5665 0.0194 1.2915 0.098 Uiso 1 calc R . . H15F H 0.5411 0.1238 1.2449 0.098 Uiso 1 calc R . . C16A C 0.3536(10) 0.2854(8) 1.2892(7) 0.055(4) Uani 1 d . . . H16C H 0.4189 0.2694 1.2916 0.065 Uiso 1 calc R . . H16D H 0.3395 0.3322 1.2431 0.065 Uiso 1 calc R . . C17A C 0.2840(12) 0.3282(11) 1.3561(9) 0.095(6) Uani 1 d . . . H17D H 0.2187 0.3524 1.3506 0.142 Uiso 1 calc R . . H17E H 0.2936 0.3800 1.3602 0.142 Uiso 1 calc R . . H17F H 0.2936 0.2804 1.4016 0.142 Uiso 1 calc R . . O1D O -0.1767(7) 0.6525(4) 0.9726(4) 0.028(2) Uani 1 d . . . O2D O -0.0462(5) 0.7296(4) 0.8709(3) 0.034(2) Uani 1 d . . . N1D N -0.0381(7) 0.7538(5) 0.9771(4) 0.036(3) Uani 1 d . . . C1D C -0.2526(8) 0.6829(6) 1.0335(5) 0.025(2) Uani 1 d . . . C2D C -0.2550(7) 0.6232(6) 1.1030(5) 0.024(2) Uani 1 d . . . C3D C -0.3309(8) 0.6599(6) 1.1613(5) 0.030(3) Uani 1 d . . . H3D H -0.3336 0.6205 1.2092 0.036 Uiso 1 calc R . . C4D C -0.4033(8) 0.7503(6) 1.1549(5) 0.035(3) Uani 1 d . . . C5D C -0.4030(8) 0.8041(6) 1.0828(5) 0.029(3) Uani 1 d . . . H5D H -0.4557 0.8640 1.0754 0.034 Uiso 1 calc R . . C6D C -0.3273(8) 0.7721(6) 1.0216(5) 0.028(2) Uani 1 d . . . C7D C -0.1815(9) 0.5197(6) 1.1117(6) 0.038(4) Uani 1 d . . . H7D1 H -0.1486 0.5017 1.0609 0.046 Uiso 1 calc R . . H7D2 H -0.1327 0.5128 1.1346 0.046 Uiso 1 calc R . . C8D C -0.4837(10) 0.7890(7) 1.2217(6) 0.050(4) Uani 1 d . . . C9D C -0.4470(12) 0.763(2) 1.2887(9) 0.240(19) Uani 1 d . . . H9D1 H -0.4954 0.8031 1.3260 0.360 Uiso 1 calc R . . H9D2 H -0.3886 0.7713 1.2747 0.360 Uiso 1 calc R . . H9D3 H -0.4324 0.6968 1.3104 0.360 Uiso 1 calc R . . C10D C -0.5389(16) 0.7313(17) 1.2481(12) 0.180(9) Uani 1 d . . . H10G H -0.5825 0.7452 1.2973 0.271 Uiso 1 calc R . . H10H H -0.4942 0.6642 1.2526 0.271 Uiso 1 calc R . . H10I H -0.5761 0.7470 1.2115 0.271 Uiso 1 calc R . . C11D C -0.5540(15) 0.8840(15) 1.2076(12) 0.180(9) Uani 1 d . . . H11G H -0.5282 0.9271 1.2045 0.271 Uiso 1 calc R . . H11H H -0.6115 0.8949 1.2488 0.271 Uiso 1 calc R . . H11I H -0.5704 0.8951 1.1599 0.271 Uiso 1 calc R . . C12D C -0.0856(10) 0.6300(6) 0.9814(5) 0.032(4) Uani 1 d . . . H12E H -0.0373 0.5711 0.9614 0.038 Uiso 1 calc R . . H12F H -0.0879 0.6191 1.0357 0.038 Uiso 1 calc R . . C13D C -0.0555(8) 0.7101(6) 0.9394(6) 0.023(3) Uani 1 d . . . C14D C -0.0504(9) 0.7373(7) 1.0583(6) 0.040(4) Uani 1 d . . . H14E H -0.0048 0.7510 1.0696 0.048 Uiso 1 calc R . . H14F H -0.0349 0.6700 1.0781 0.048 Uiso 1 calc R . . C15D C -0.1519(10) 0.7977(8) 1.0983(6) 0.053(4) Uani 1 d . . . H15G H -0.1958 0.7757 1.0959 0.079 Uiso 1 calc R . . H15H H -0.1713 0.8636 1.0735 0.079 Uiso 1 calc R . . H15I H -0.1539 0.7927 1.1512 0.079 Uiso 1 calc R . . C16D C -0.0025(11) 0.8228(7) 0.9346(6) 0.043(4) Uani 1 d . . . H16E H -0.0333 0.8764 0.9621 0.051 Uiso 1 calc R . . H16F H -0.0200 0.8471 0.8852 0.051 Uiso 1 calc R . . C17D C 0.1063(11) 0.7810(8) 0.9219(7) 0.052(4) Uani 1 d . . . H17G H 0.1372 0.7312 0.8910 0.078 Uiso 1 calc R . . H17H H 0.1241 0.7543 0.9706 0.078 Uiso 1 calc R . . H17I H 0.1272 0.8305 0.8958 0.078 Uiso 1 calc R . . O1C O -0.1303(5) 0.3949(4) 1.2522(3) 0.025(2) Uani 1 d . . . O2C O -0.0469(6) 0.3776(4) 1.3533(4) 0.040(2) Uani 1 d . . . N1C N -0.1467(7) 0.5213(5) 1.3846(5) 0.040(3) Uani 1 d . . . C1C C -0.1970(8) 0.3935(6) 1.2232(6) 0.025(2) Uani 1 d . . . C2C C -0.2349(9) 0.3259(6) 1.2628(5) 0.024(2) Uani 1 d . . . C3C C -0.3080(9) 0.3325(6) 1.2411(5) 0.027(3) Uani 1 d . . . H3C H -0.3375 0.2923 1.2701 0.032 Uiso 1 calc R . . C4C C -0.3426(11) 0.3945(7) 1.1789(6) 0.042(4) Uani 1 d . . . C5C C -0.2947(10) 0.4537(6) 1.1391(6) 0.041(4) Uani 1 d . . . H5C H -0.3145 0.4965 1.0954 0.049 Uiso 1 calc R . . C6C C -0.2240(10) 0.4527(6) 1.1593(6) 0.028(2) Uani 1 d . . . C7C C -0.1952(8) 0.2507(6) 1.3270(5) 0.029(3) Uani 1 d . . . H7C1 H -0.2483 0.2406 1.3662 0.035 Uiso 1 calc R . . H7C2 H -0.1662 0.2727 1.3501 0.035 Uiso 1 calc R . . C8C C -0.4298(11) 0.4014(8) 1.1595(7) 0.048(4) Uani 1 d . . . C9C C -0.4114(10) 0.3053(8) 1.1558(7) 0.058(4) Uani 1 d . . . H9C1 H -0.4001 0.2641 1.2040 0.087 Uiso 1 calc R . . H9C2 H -0.3548 0.2800 1.1153 0.087 Uiso 1 calc R . . H9C3 H -0.4671 0.3085 1.1455 0.087 Uiso 1 calc R . . C10C C -0.5181(12) 0.4362(10) 1.2252(10) 0.094(6) Uani 1 d . . . H10J H -0.5300 0.4976 1.2321 0.141 Uiso 1 calc R . . H10K H -0.5061 0.3908 1.2717 0.141 Uiso 1 calc R . . H10L H -0.5743 0.4422 1.2136 0.141 Uiso 1 calc R . . C11C C -0.4585(14) 0.4726(13) 1.0928(10) 0.120(7) Uiso 1 d . . . H11J H -0.4155 0.4469 1.0468 0.180 Uiso 1 calc R . . H11K H -0.4545 0.5292 1.0936 0.180 Uiso 1 calc R . . H11L H -0.5245 0.4888 1.0938 0.180 Uiso 1 calc R . . C12C C -0.1771(8) 0.4690(6) 1.2943(5) 0.027(3) Uani 1 d . . . H12G H -0.2408 0.4730 1.3239 0.032 Uiso 1 calc R . . H12H H -0.1867 0.5295 1.2596 0.032 Uiso 1 calc R . . C13C C -0.1181(8) 0.4524(6) 1.3470(6) 0.032(3) Uani 1 d . . . C14C C -0.2278(10) 0.6134(7) 1.3757(7) 0.059(4) Uani 1 d . . . H14G H -0.2566 0.6374 1.4242 0.071 Uiso 1 calc R . . H14H H -0.2770 0.6067 1.3630 0.071 Uiso 1 calc R . . C15C C -0.1995(10) 0.6855(8) 1.3139(8) 0.071(5) Uani 1 d . . . H15J H -0.1772 0.6654 1.2648 0.106 Uiso 1 calc R . . H15K H -0.1481 0.6898 1.3246 0.106 Uiso 1 calc R . . H15L H -0.2552 0.7473 1.3129 0.106 Uiso 1 calc R . . C16C C -0.0892(11) 0.5067(8) 1.4339(7) 0.068(5) Uani 1 d . . . H16G H -0.0869 0.5664 1.4301 0.081 Uiso 1 calc R . . H16H H -0.0229 0.4591 1.4172 0.081 Uiso 1 calc R . . C17C C -0.1288(13) 0.4744(12) 1.5142(9) 0.111(7) Uani 1 d . . . H17J H -0.1242 0.4118 1.5192 0.166 Uiso 1 calc R . . H17K H -0.1961 0.5189 1.5297 0.166 Uiso 1 calc R . . H17L H -0.0920 0.4713 1.5464 0.166 Uiso 1 calc R . . O1M O 0.2834(4) 0.4453(12) 1.0850(10) 0.152(9) Uani 0.75 d PD . . C1M C 0.1983(15) 0.5312(11) 1.0778(16) 0.152(9) Uani 0.75 d PD . . H1M1 H 0.1420 0.5193 1.1039 0.229 Uiso 0.75 calc PR . . H1M2 H 0.1980 0.5552 1.0243 0.229 Uiso 0.75 calc PR . . H1M3 H 0.1967 0.5779 1.1002 0.229 Uiso 0.75 calc PR . . O2M O 0.4413(3) 0.6760(18) 0.5415(17) 0.179(14) Uani 0.60 d PD . . C2M C 0.5421(7) 0.630(3) 0.511(2) 0.24(3) Uani 0.60 d PD . . H2M1 H 0.5695 0.6743 0.4979 0.362 Uiso 0.60 calc PR . . H2M2 H 0.5534 0.6072 0.4648 0.362 Uiso 0.60 calc PR . . H2M3 H 0.5725 0.5763 0.5476 0.362 Uiso 0.60 calc PR . . C4M C 0.3747(17) 0.1981(9) 0.5099(8) 0.210(14) Uani 1 d D . . O4MA O 0.393(2) 0.1204(15) 0.5707(12) 0.181(13) Uani 0.60 d PD . . O4MB O 0.430(2) 0.1010(12) 0.502(2) 0.120(12) Uani 0.40 d PD . . O1W O 0.1890(10) -0.2411(7) 1.2182(8) 0.124(5) Uani 1 d . . . O2W O 0.7440(15) 0.3120(15) 0.7384(13) 0.168(9) Uani 0.75 d P . . O3W O -0.0729(19) 0.4052(19) 0.7352(14) 0.214(13) Uani 0.75 d P . . O4W O 0.305(2) -0.0519(16) 1.4155(13) 0.182(11) Uani 0.75 d P . . O5W O 0.281(2) -0.068(2) 1.5279(16) 0.173(15) Uani 0.50 d P . . O6W O 0.360(2) -0.028(3) 1.498(3) 0.30(4) Uani 0.50 d P . . O7W O 0.160(3) -0.089(2) 1.4691(16) 0.129(13) Uani 0.50 d P . . O8W O 0.256(4) -0.108(2) 1.446(2) 0.158(16) Uani 0.50 d P . . O9W O -0.1370(19) 0.3287(19) 0.842(2) 0.29(2) Uani 0.75 d P . . O10W O 0.357(4) 0.561(4) 0.569(3) 0.44(5) Uani 0.50 d P . . O11W O 0.311(3) 0.669(5) 0.470(2) 0.32(4) Uani 0.50 d P . . 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 Sr01 0.0412(10) 0.0189(5) 0.0351(6) -0.0077(4) -0.0126(5) -0.0120(5) Cl1 0.063(3) 0.0240(13) 0.0666(19) -0.0003(12) -0.0270(17) -0.0218(15) Cl2 0.172(6) 0.175(5) 0.089(3) -0.006(3) -0.024(3) -0.112(5) O1B 0.058(7) 0.026(3) 0.031(4) -0.003(3) -0.017(4) -0.030(4) O2B 0.038(6) 0.037(4) 0.030(4) -0.002(3) -0.009(4) -0.027(4) N1B 0.056(9) 0.049(5) 0.034(5) -0.001(4) -0.029(5) -0.034(6) C1B 0.036(10) 0.019(5) 0.030(5) 0.003(4) -0.011(5) -0.017(5) C2B 0.033(10) 0.026(5) 0.027(5) -0.002(4) -0.005(5) -0.021(6) C4B 0.071(12) 0.023(5) 0.033(6) 0.006(4) -0.025(6) -0.037(6) C5B 0.049(10) 0.019(5) 0.031(5) -0.003(4) -0.019(6) -0.011(5) C7B 0.038(10) 0.023(5) 0.035(6) -0.006(4) -0.011(6) -0.019(6) C8B 0.053(11) 0.025(5) 0.043(6) -0.002(4) -0.022(6) -0.019(6) C9B 0.083(12) 0.039(6) 0.047(7) -0.006(5) -0.033(7) -0.033(7) C10B 0.105(13) 0.041(7) 0.062(8) 0.009(6) -0.035(8) -0.057(8) C11B 0.047(12) 0.053(8) 0.080(9) -0.029(7) -0.027(8) -0.019(8) C12B 0.054(11) 0.034(6) 0.025(6) -0.005(4) -0.007(6) -0.019(6) C13B 0.031(11) 0.032(6) 0.063(9) -0.024(6) -0.022(7) -0.011(6) C14B 0.093(13) 0.072(9) 0.030(6) -0.001(6) -0.015(7) -0.056(9) C15B 0.107(15) 0.084(11) 0.058(9) -0.007(8) -0.008(9) -0.053(10) C16B 0.079(14) 0.049(7) 0.056(8) -0.011(6) -0.031(8) -0.022(8) C17B 0.106(15) 0.077(10) 0.078(10) -0.022(8) -0.009(9) -0.049(10) O1A 0.033(6) 0.014(3) 0.036(4) -0.005(3) -0.016(4) -0.010(3) O2A 0.046(7) 0.029(4) 0.062(5) -0.013(3) -0.012(4) -0.021(4) N1A 0.032(9) 0.042(5) 0.054(6) -0.011(4) -0.020(6) -0.019(5) C1A 0.037(9) 0.010(4) 0.038(6) -0.006(4) -0.019(5) -0.001(5) C2A 0.035(6) 0.022(3) 0.032(4) -0.006(3) -0.014(4) -0.010(4) C3A 0.041(6) 0.023(3) 0.032(4) -0.006(3) -0.019(4) -0.011(4) C4A 0.032(9) 0.015(5) 0.042(6) 0.001(4) -0.024(5) -0.007(5) C5A 0.041(6) 0.023(3) 0.032(4) -0.006(3) -0.019(4) -0.011(4) C6A 0.035(6) 0.022(3) 0.032(4) -0.006(3) -0.014(4) -0.010(4) C7A 0.034(9) 0.024(5) 0.043(6) 0.000(4) -0.018(6) -0.020(5) C8A 0.040(10) 0.026(5) 0.040(6) -0.007(4) -0.026(6) -0.006(5) C9A 0.074(12) 0.048(7) 0.043(7) -0.016(5) -0.012(7) -0.033(7) C10A 0.082(14) 0.050(7) 0.046(7) -0.018(6) -0.024(7) -0.018(8) C11A 0.093(13) 0.038(6) 0.048(7) -0.020(5) -0.014(7) -0.020(7) C12A 0.043(10) 0.024(5) 0.039(6) 0.001(4) -0.015(6) -0.023(6) C13A 0.054(11) 0.024(6) 0.029(6) -0.006(4) -0.010(6) -0.011(6) C14A 0.059(11) 0.064(8) 0.039(7) 0.003(6) -0.029(7) -0.036(8) C15A 0.042(11) 0.062(8) 0.079(9) -0.026(7) -0.006(8) -0.011(7) C16A 0.067(12) 0.063(8) 0.055(8) -0.021(6) -0.005(7) -0.043(8) C17A 0.093(15) 0.100(12) 0.122(14) -0.062(11) -0.008(11) -0.051(11) O1D 0.025(6) 0.037(4) 0.039(4) -0.005(3) -0.014(4) -0.021(4) O2D 0.055(6) 0.033(4) 0.025(4) -0.004(3) -0.013(4) -0.024(4) N1D 0.054(8) 0.027(4) 0.033(5) -0.003(4) -0.015(5) -0.021(5) C1D 0.013(6) 0.025(4) 0.040(4) -0.014(3) -0.004(4) -0.006(3) C2D 0.019(6) 0.014(3) 0.039(4) -0.007(3) -0.010(4) -0.005(3) C3D 0.039(9) 0.015(5) 0.034(6) -0.002(4) -0.010(5) -0.011(5) C4D 0.051(10) 0.022(5) 0.032(6) -0.004(4) -0.005(6) -0.019(5) C5D 0.027(9) 0.017(5) 0.045(6) -0.005(4) -0.018(6) -0.006(5) C6D 0.037(7) 0.015(3) 0.040(4) -0.002(3) -0.017(4) -0.014(4) C7D 0.063(10) 0.021(5) 0.038(6) -0.008(4) -0.017(6) -0.018(6) C8D 0.057(11) 0.025(6) 0.039(7) -0.002(5) -0.004(6) -0.003(6) C9D 0.052(15) 0.41(4) 0.084(13) -0.160(19) -0.044(11) 0.111(18) C10D 0.144(16) 0.152(15) 0.116(12) -0.049(11) 0.047(11) -0.006(13) C11D 0.144(16) 0.152(15) 0.116(12) -0.049(11) 0.047(11) -0.006(13) C12D 0.047(11) 0.020(5) 0.034(6) -0.001(4) -0.013(6) -0.018(6) C13D 0.018(8) 0.019(5) 0.043(6) -0.010(4) -0.017(5) -0.007(5) C14D 0.066(11) 0.027(5) 0.044(6) 0.000(5) -0.029(6) -0.026(6) C15D 0.075(12) 0.052(7) 0.050(7) -0.010(6) -0.021(7) -0.036(8) C16D 0.068(13) 0.036(6) 0.046(7) 0.000(5) -0.018(7) -0.041(7) C17D 0.073(14) 0.051(7) 0.059(8) -0.003(6) -0.015(8) -0.052(8) O1C 0.025(6) 0.021(3) 0.037(4) -0.010(3) -0.014(4) -0.009(3) O2C 0.049(6) 0.029(4) 0.040(4) -0.014(3) -0.016(4) -0.010(4) N1C 0.051(8) 0.023(4) 0.052(6) -0.018(4) -0.023(5) -0.007(5) C1C 0.013(6) 0.025(4) 0.040(4) -0.014(3) -0.004(4) -0.006(3) C2C 0.019(6) 0.014(3) 0.039(4) -0.007(3) -0.010(4) -0.005(3) C3C 0.027(9) 0.016(5) 0.044(6) -0.001(4) -0.018(6) -0.010(5) C4C 0.049(12) 0.028(6) 0.055(7) -0.009(5) -0.027(7) -0.011(6) C5C 0.062(12) 0.018(5) 0.038(6) 0.007(4) -0.014(7) -0.020(6) C6C 0.037(7) 0.015(3) 0.040(4) -0.002(3) -0.017(4) -0.014(4) C7C 0.044(9) 0.020(5) 0.034(6) -0.009(4) -0.004(5) -0.023(5) C8C 0.050(12) 0.037(6) 0.076(9) 0.007(6) -0.035(9) -0.030(7) C9C 0.061(12) 0.060(8) 0.075(9) -0.026(7) -0.013(8) -0.035(8) C10C 0.079(15) 0.066(10) 0.141(15) -0.036(10) -0.014(12) -0.032(9) C12C 0.022(8) 0.019(5) 0.035(6) -0.013(4) -0.005(5) -0.003(5) C13C 0.036(9) 0.016(5) 0.047(6) -0.007(4) -0.020(6) -0.006(5) C14C 0.080(12) 0.029(6) 0.071(8) -0.023(6) -0.023(8) -0.015(7) C15C 0.070(13) 0.029(6) 0.129(13) -0.008(7) -0.040(10) -0.026(7) C16C 0.096(14) 0.037(7) 0.082(10) -0.020(6) -0.065(10) -0.003(7) C17C 0.134(18) 0.106(13) 0.082(12) -0.034(10) -0.057(12) -0.015(12) O1M 0.22(3) 0.24(3) 0.108(10) 0.032(16) -0.052(15) -0.20(2) C1M 0.22(3) 0.24(3) 0.108(10) 0.032(16) -0.052(15) -0.20(2) O2M 0.10(2) 0.29(3) 0.23(3) -0.18(3) 0.060(19) -0.14(2) C2M 0.25(7) 0.48(10) 0.16(4) -0.11(5) 0.05(4) -0.32(8) C4M 0.15(3) 0.25(4) 0.21(3) -0.06(3) 0.02(2) -0.10(3) O4MA 0.21(3) 0.13(2) 0.105(18) 0.015(16) -0.027(19) -0.03(2) O4MB 0.17(4) 0.09(2) 0.13(3) -0.041(19) -0.06(3) -0.05(2) O1W 0.115(12) 0.047(6) 0.180(12) -0.026(7) -0.009(9) -0.026(7) O2W 0.123(19) 0.134(17) 0.21(2) 0.003(16) -0.060(16) -0.039(14) O3W 0.25(3) 0.24(3) 0.22(2) -0.15(2) 0.08(2) -0.18(2) O4W 0.23(3) 0.135(17) 0.18(2) -0.037(15) 0.047(19) -0.13(2) O5W 0.15(3) 0.13(2) 0.13(2) 0.011(18) -0.01(2) -0.01(2) O6W 0.09(3) 0.15(3) 0.38(7) 0.17(4) 0.02(3) -0.02(2) O7W 0.17(3) 0.11(2) 0.095(19) 0.001(15) -0.02(2) -0.07(2) O8W 0.28(5) 0.12(3) 0.13(3) 0.01(2) -0.08(3) -0.13(4) O9W 0.17(3) 0.21(3) 0.57(6) -0.24(3) -0.24(3) 0.05(2) O10W 0.37(6) 0.44(7) 0.59(8) -0.48(7) 0.45(7) -0.38(6) O11W 0.11(3) 0.60(10) 0.17(3) -0.17(5) -0.06(3) -0.02(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 Sr01 O2D 2.461(6) 2_567 ? Sr01 O2A 2.524(9) . ? Sr01 O2C 2.529(6) . ? Sr01 O2B 2.581(7) . ? Sr01 O1A 2.630(6) . ? Sr01 O1B 2.634(6) . ? Sr01 O1C 2.752(8) . ? Sr01 Cl1 2.888(3) . ? Sr01 C13A 3.296(15) . ? Sr01 C13C 3.313(10) . ? Sr01 C13B 3.379(13) . ? O1B C1B 1.421(12) . ? O1B C12B 1.421(11) . ? O2B C13B 1.220(14) . ? N1B C13B 1.346(14) . ? N1B C14B 1.443(14) . ? N1B C16B 1.486(16) . ? C1B C6B 1.361(14) . ? C1B C2B 1.413(13) . ? C2B C3B 1.377(15) . ? C2B C7B 1.530(15) . ? C3B C4B 1.378(15) . ? C4B C5B 1.416(14) . ? C4B C8B 1.548(15) . ? C5B C6B 1.395(15) . ? C6B C7C 1.507(12) . ? C7B C6A 1.529(13) . ? C8B C11B 1.502(16) . ? C8B C10B 1.524(13) . ? C8B C9B 1.540(15) . ? C12B C13B 1.508(16) . ? C14B C15B 1.532(18) . ? C16B C17B 1.536(16) . ? O1A C12A 1.418(12) . ? O1A C1A 1.423(10) . ? O2A C13A 1.255(12) . ? N1A C13A 1.314(14) . ? N1A C14A 1.464(14) . ? N1A C16A 1.488(14) . ? C1A C2A 1.380(14) . ? C1A C6A 1.379(14) . ? C2A C3A 1.405(12) . ? C2A C7A 1.498(14) . ? C3A C4A 1.402(14) . ? C4A C5A 1.382(14) . ? C4A C8A 1.534(13) . ? C5A C6A 1.376(12) . ? C7A C6D 1.517(13) 2_567 ? C8A C9A 1.513(15) . ? C8A C11A 1.519(14) . ? C8A C10A 1.532(17) . ? C12A C13A 1.531(14) . ? C14A C15A 1.545(16) . ? C16A C17A 1.482(17) . ? O1D C1D 1.383(11) . ? O1D C12D 1.419(13) . ? O2D C13D 1.224(11) . ? O2D Sr01 2.461(6) 2_567 ? N1D C13D 1.343(12) . ? N1D C16D 1.447(13) . ? N1D C14D 1.451(12) . ? C1D C6D 1.391(13) . ? C1D C2D 1.396(13) . ? C2D C3D 1.372(13) . ? C2D C7D 1.529(12) . ? C3D C4D 1.379(13) . ? C4D C5D 1.396(13) . ? C4D C8D 1.515(14) . ? C5D C6D 1.389(14) . ? C6D C7A 1.517(13) 2_567 ? C7D C6C 1.511(15) . ? C8D C9D 1.462(18) . ? C8D C11D 1.43(2) . ? C8D C10D 1.51(3) . ? C12D C13D 1.548(14) . ? C14D C15D 1.523(16) . ? C16D C17D 1.529(16) . ? O1C C1C 1.408(13) . ? O1C C12C 1.410(10) . ? O2C C13C 1.223(11) . ? N1C C13C 1.335(11) . ? N1C C16C 1.449(14) . ? N1C C14C 1.456(13) . ? C1C C6C 1.365(14) . ? C1C C2C 1.443(15) . ? C2C C3C 1.355(14) . ? C2C C7C 1.516(13) . ? C3C C4C 1.390(14) . ? C4C C5C 1.442(17) . ? C4C C8C 1.553(18) . ? C5C C6C 1.345(15) . ? C8C C11C 1.48(2) . ? C8C C9C 1.488(15) . ? C8C C10C 1.546(19) . ? C12C C13C 1.512(14) . ? C14C C15C 1.537(17) . ? C16C C17C 1.49(2) . ? O1M C1M 1.4300(7) . ? O2M C2M 1.4300(5) . ? C4M O4MA 1.4300(7) . ? C4M O4MB 1.4300(8) . ? O4MA O4MB 1.31(3) . ? O1W O2W 1.43(2) 2_657 ? O2W O1W 1.43(2) 2_657 ? O4W O8W 1.40(4) . ? O5W O6W 1.60(5) . ? O7W O8W 1.40(4) . ? O10W O11W 2.22(8) . ? 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 O2D Sr01 O2A 114.6(2) 2_567 . ? O2D Sr01 O2C 135.6(3) 2_567 . ? O2A Sr01 O2C 108.9(2) . . ? O2D Sr01 O2B 135.0(2) 2_567 . ? O2A Sr01 O2B 69.9(2) . . ? O2C Sr01 O2B 68.9(2) . . ? O2D Sr01 O1A 74.7(2) 2_567 . ? O2A Sr01 O1A 60.4(2) . . ? O2C Sr01 O1A 138.5(2) . . ? O2B Sr01 O1A 69.9(2) . . ? O2D Sr01 O1B 86.0(2) 2_567 . ? O2A Sr01 O1B 122.7(2) . . ? O2C Sr01 O1B 78.1(2) . . ? O2B Sr01 O1B 59.9(2) . . ? O1A Sr01 O1B 77.2(2) . . ? O2D Sr01 O1C 77.0(2) 2_567 . ? O2A Sr01 O1C 156.7(2) . . ? O2C Sr01 O1C 59.1(2) . . ? O2B Sr01 O1C 117.4(2) . . ? O1A Sr01 O1C 142.4(2) . . ? O1B Sr01 O1C 76.6(2) . . ? O2D Sr01 Cl1 92.41(16) 2_567 . ? O2A Sr01 Cl1 85.26(17) . . ? O2C Sr01 Cl1 82.31(17) . . ? O2B Sr01 Cl1 132.02(17) . . ? O1A Sr01 Cl1 131.35(17) . . ? O1B Sr01 Cl1 149.85(19) . . ? O1C Sr01 Cl1 73.74(15) . . ? O2D Sr01 C13A 113.9(2) 2_567 . ? O2A Sr01 C13A 19.8(2) . . ? O2C Sr01 C13A 110.1(3) . . ? O2B Sr01 C13A 55.2(3) . . ? O1A Sr01 C13A 46.0(2) . . ? O1B Sr01 C13A 103.1(2) . . ? O1C Sr01 C13A 169.1(2) . . ? Cl1 Sr01 C13A 105.0(2) . . ? O2D Sr01 C13C 121.8(3) 2_567 . ? O2A Sr01 C13C 117.2(3) . . ? O2C Sr01 C13C 18.6(2) . . ? O2B Sr01 C13C 87.6(2) . . ? O1A Sr01 C13C 156.9(2) . . ? O1B Sr01 C13C 87.5(2) . . ? O1C Sr01 C13C 45.4(2) . . ? Cl1 Sr01 C13C 67.83(19) . . ? C13A Sr01 C13C 123.9(3) . . ? O2D Sr01 C13B 127.8(2) 2_567 . ? O2A Sr01 C13B 87.9(3) . . ? O2C Sr01 C13B 60.9(2) . . ? O2B Sr01 C13B 18.0(3) . . ? O1A Sr01 C13B 78.2(2) . . ? O1B Sr01 C13B 44.6(3) . . ? O1C Sr01 C13B 100.8(3) . . ? Cl1 Sr01 C13B 137.83(18) . . ? C13A Sr01 C13B 72.6(3) . . ? C13C Sr01 C13B 78.8(2) . . ? C1B O1B C12B 112.8(7) . . ? C1B O1B Sr01 127.7(5) . . ? C12B O1B Sr01 119.4(6) . . ? C13B O2B Sr01 121.2(8) . . ? C13B N1B C14B 125.0(12) . . ? C13B N1B C16B 117.3(11) . . ? C14B N1B C16B 117.6(9) . . ? C6B C1B C2B 123.0(11) . . ? C6B C1B O1B 121.0(9) . . ? C2B C1B O1B 115.9(11) . . ? C3B C2B C1B 117.3(13) . . ? C3B C2B C7B 119.7(10) . . ? C1B C2B C7B 122.9(10) . . ? C4B C3B C2B 122.2(11) . . ? C3B C4B C5B 118.5(10) . . ? C3B C4B C8B 119.9(10) . . ? C5B C4B C8B 121.6(12) . . ? C6B C5B C4B 120.8(12) . . ? C1B C6B C5B 118.1(10) . . ? C1B C6B C7C 122.8(10) . . ? C5B C6B C7C 119.0(11) . . ? C2B C7B C6A 113.9(8) . . ? C11B C8B C10B 107.7(11) . . ? C11B C8B C4B 112.4(10) . . ? C10B C8B C4B 108.2(9) . . ? C11B C8B C9B 108.9(10) . . ? C10B C8B C9B 110.2(9) . . ? C4B C8B C9B 109.5(10) . . ? O1B C12B C13B 108.9(9) . . ? O2B C13B N1B 124.0(13) . . ? O2B C13B C12B 120.4(10) . . ? N1B C13B C12B 115.5(12) . . ? O2B C13B Sr01 40.8(6) . . ? N1B C13B Sr01 155.1(8) . . ? C12B C13B Sr01 84.0(6) . . ? N1B C14B C15B 113.1(10) . . ? N1B C16B C17B 111.9(12) . . ? C12A O1A C1A 113.1(7) . . ? C12A O1A Sr01 115.0(5) . . ? C1A O1A Sr01 131.6(6) . . ? C13A O2A Sr01 117.4(8) . . ? C13A N1A C14A 125.4(9) . . ? C13A N1A C16A 118.0(10) . . ? C14A N1A C16A 116.6(11) . . ? C2A C1A C6A 123.2(8) . . ? C2A C1A O1A 119.1(9) . . ? C6A C1A O1A 117.7(9) . . ? C1A C2A C3A 116.2(9) . . ? C1A C2A C7A 120.8(8) . . ? C3A C2A C7A 122.8(9) . . ? C4A C3A C2A 122.8(9) . . ? C5A C4A C3A 116.8(9) . . ? C5A C4A C8A 121.0(9) . . ? C3A C4A C8A 122.2(9) . . ? C6A C5A C4A 122.6(10) . . ? C1A C6A C5A 118.3(9) . . ? C1A C6A C7B 122.2(8) . . ? C5A C6A C7B 119.5(9) . . ? C2A C7A C6D 117.2(9) . 2_567 ? C9A C8A C11A 110.0(10) . . ? C9A C8A C4A 111.9(10) . . ? C11A C8A C4A 109.2(9) . . ? C9A C8A C10A 108.6(10) . . ? C11A C8A C10A 108.5(11) . . ? C4A C8A C10A 108.6(9) . . ? O1A C12A C13A 108.7(9) . . ? O2A C13A N1A 123.9(10) . . ? O2A C13A C12A 118.3(12) . . ? N1A C13A C12A 117.8(10) . . ? O2A C13A Sr01 42.8(7) . . ? N1A C13A Sr01 149.0(7) . . ? C12A C13A Sr01 83.6(8) . . ? N1A C14A C15A 112.9(10) . . ? C17A C16A N1A 112.8(11) . . ? C1D O1D C12D 115.6(8) . . ? C13D O2D Sr01 144.5(7) . 2_567 ? C13D N1D C16D 118.5(8) . . ? C13D N1D C14D 125.7(9) . . ? C16D N1D C14D 115.7(9) . . ? O1D C1D C6D 117.6(8) . . ? O1D C1D C2D 120.2(8) . . ? C6D C1D C2D 122.1(9) . . ? C3D C2D C1D 116.7(8) . . ? C3D C2D C7D 121.7(8) . . ? C1D C2D C7D 121.4(8) . . ? C2D C3D C4D 124.1(9) . . ? C3D C4D C5D 117.1(9) . . ? C3D C4D C8D 122.3(9) . . ? C5D C4D C8D 120.6(9) . . ? C4D C5D C6D 121.5(9) . . ? C1D C6D C5D 118.1(8) . . ? C1D C6D C7A 120.3(9) . 2_567 ? C5D C6D C7A 121.4(9) . 2_567 ? C6C C7D C2D 114.0(10) . . ? C9D C8D C11D 116.2(15) . . ? C9D C8D C10D 98.5(17) . . ? C11D C8D C10D 104.6(17) . . ? C9D C8D C4D 111.1(11) . . ? C11D C8D C4D 116.8(11) . . ? C10D C8D C4D 107.4(11) . . ? O1D C12D C13D 111.3(8) . . ? O2D C13D N1D 122.2(9) . . ? O2D C13D C12D 117.1(9) . . ? N1D C13D C12D 120.7(9) . . ? N1D C14D C15D 112.5(9) . . ? N1D C16D C17D 111.8(10) . . ? C1C O1C C12C 109.5(7) . . ? C1C O1C Sr01 137.1(5) . . ? C12C O1C Sr01 113.2(6) . . ? C13C O2C Sr01 120.0(6) . . ? C13C N1C C16C 118.2(9) . . ? C13C N1C C14C 124.6(10) . . ? C16C N1C C14C 117.1(8) . . ? C6C C1C O1C 121.5(10) . . ? C6C C1C C2C 120.9(12) . . ? O1C C1C C2C 117.6(9) . . ? C3C C2C C1C 117.6(10) . . ? C3C C2C C7C 121.1(9) . . ? C1C C2C C7C 121.3(12) . . ? C2C C3C C4C 124.0(11) . . ? C3C C4C C5C 114.1(13) . . ? C3C C4C C8C 121.2(11) . . ? C5C C4C C8C 124.6(10) . . ? C6C C5C C4C 124.6(11) . . ? C5C C6C C1C 118.1(11) . . ? C5C C6C C7D 118.1(10) . . ? C1C C6C C7D 123.8(13) . . ? C2C C7C C6B 112.0(7) . . ? C11C C8C C9C 114.3(13) . . ? C11C C8C C4C 114.0(12) . . ? C9C C8C C4C 108.8(11) . . ? C11C C8C C10C 104.2(13) . . ? C9C C8C C10C 106.8(11) . . ? C4C C8C C10C 108.3(12) . . ? O1C C12C C13C 110.2(8) . . ? O2C C13C N1C 122.8(10) . . ? O2C C13C C12C 119.3(8) . . ? N1C C13C C12C 117.9(9) . . ? O2C C13C Sr01 41.4(5) . . ? N1C C13C Sr01 145.3(8) . . ? C12C C13C Sr01 86.3(5) . . ? N1C C14C C15C 112.6(11) . . ? N1C C16C C17C 111.8(14) . . ? O4MA C4M O4MB 54.6(15) . . ? O4MB O4MA C4M 62.7(8) . . ? O4MA O4MB C4M 62.7(8) . . ? O7W O8W O4W 134(4) . . ? 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 O2D Sr01 O1B C1B -6.3(8) 2_567 . . . ? O2A Sr01 O1B C1B -123.1(8) . . . . ? O2C Sr01 O1B C1B 132.0(8) . . . . ? O2B Sr01 O1B C1B -155.6(8) . . . . ? O1A Sr01 O1B C1B -81.6(8) . . . . ? O1C Sr01 O1B C1B 71.2(8) . . . . ? Cl1 Sr01 O1B C1B 81.5(8) . . . . ? C13A Sr01 O1B C1B -119.9(8) . . . . ? C13C Sr01 O1B C1B 115.8(8) . . . . ? C13B Sr01 O1B C1B -167.6(9) . . . . ? O2D Sr01 O1B C12B 173.3(7) 2_567 . . . ? O2A Sr01 O1B C12B 56.5(7) . . . . ? O2C Sr01 O1B C12B -48.4(7) . . . . ? O2B Sr01 O1B C12B 24.0(7) . . . . ? O1A Sr01 O1B C12B 98.1(7) . . . . ? O1C Sr01 O1B C12B -109.1(7) . . . . ? Cl1 Sr01 O1B C12B -98.8(7) . . . . ? C13A Sr01 O1B C12B 59.7(7) . . . . ? C13C Sr01 O1B C12B -64.6(7) . . . . ? C13B Sr01 O1B C12B 12.0(6) . . . . ? O2D Sr01 O2B C13B -74.4(8) 2_567 . . . ? O2A Sr01 O2B C13B -179.5(7) . . . . ? O2C Sr01 O2B C13B 59.8(7) . . . . ? O1A Sr01 O2B C13B -114.8(7) . . . . ? O1B Sr01 O2B C13B -28.3(7) . . . . ? O1C Sr01 O2B C13B 24.7(8) . . . . ? Cl1 Sr01 O2B C13B 117.1(7) . . . . ? C13A Sr01 O2B C13B -164.6(8) . . . . ? C13C Sr01 O2B C13B 60.3(7) . . . . ? C12B O1B C1B C6B 88.8(10) . . . . ? Sr01 O1B C1B C6B -91.6(10) . . . . ? C12B O1B C1B C2B -89.3(10) . . . . ? Sr01 O1B C1B C2B 90.4(9) . . . . ? C6B C1B C2B C3B 0.5(13) . . . . ? O1B C1B C2B C3B 178.5(7) . . . . ? C6B C1B C2B C7B 179.6(8) . . . . ? O1B C1B C2B C7B -2.4(12) . . . . ? C1B C2B C3B C4B 0.2(13) . . . . ? C7B C2B C3B C4B -179.0(8) . . . . ? C2B C3B C4B C5B -0.2(13) . . . . ? C2B C3B C4B C8B 178.8(8) . . . . ? C3B C4B C5B C6B -0.5(13) . . . . ? C8B C4B C5B C6B -179.5(8) . . . . ? C2B C1B C6B C5B -1.1(13) . . . . ? O1B C1B C6B C5B -179.0(8) . . . . ? C2B C1B C6B C7C -178.0(8) . . . . ? O1B C1B C6B C7C 4.1(13) . . . . ? C4B C5B C6B C1B 1.1(13) . . . . ? C4B C5B C6B C7C 178.1(8) . . . . ? C3B C2B C7B C6A 74.5(11) . . . . ? C1B C2B C7B C6A -104.6(10) . . . . ? C3B C4B C8B C11B -173.2(9) . . . . ? C5B C4B C8B C11B 5.7(13) . . . . ? C3B C4B C8B C10B 67.9(13) . . . . ? C5B C4B C8B C10B -113.1(11) . . . . ? C3B C4B C8B C9B -52.1(12) . . . . ? C5B C4B C8B C9B 126.8(10) . . . . ? C1B O1B C12B C13B 159.4(8) . . . . ? Sr01 O1B C12B C13B -20.3(10) . . . . ? Sr01 O2B C13B N1B -153.4(8) . . . . ? Sr01 O2B C13B C12B 30.2(12) . . . . ? C14B N1B C13B O2B -179.6(10) . . . . ? C16B N1B C13B O2B -2.0(15) . . . . ? C14B N1B C13B C12B -2.9(15) . . . . ? C16B N1B C13B C12B 174.7(9) . . . . ? C14B N1B C13B Sr01 136.3(19) . . . . ? C16B N1B C13B Sr01 -46(3) . . . . ? O1B C12B C13B O2B -5.6(13) . . . . ? O1B C12B C13B N1B 177.7(8) . . . . ? O1B C12B C13B Sr01 13.7(7) . . . . ? O2D Sr01 C13B O2B 120.3(7) 2_567 . . . ? O2A Sr01 C13B O2B 0.4(7) . . . . ? O2C Sr01 C13B O2B -112.6(8) . . . . ? O1A Sr01 C13B O2B 60.6(7) . . . . ? O1B Sr01 C13B O2B 144.2(8) . . . . ? O1C Sr01 C13B O2B -157.8(7) . . . . ? Cl1 Sr01 C13B O2B -80.1(8) . . . . ? C13A Sr01 C13B O2B 13.3(7) . . . . ? C13C Sr01 C13B O2B -117.9(7) . . . . ? O2D Sr01 C13B N1B -177(2) 2_567 . . . ? O2A Sr01 C13B N1B 63(2) . . . . ? O2C Sr01 C13B N1B -50(2) . . . . ? O2B Sr01 C13B N1B 62(2) . . . . ? O1A Sr01 C13B N1B 123(2) . . . . ? O1B Sr01 C13B N1B -154(2) . . . . ? O1C Sr01 C13B N1B -96(2) . . . . ? Cl1 Sr01 C13B N1B -18(2) . . . . ? C13A Sr01 C13B N1B 75(2) . . . . ? C13C Sr01 C13B N1B -56(2) . . . . ? O2D Sr01 C13B C12B -33.8(7) 2_567 . . . ? O2A Sr01 C13B C12B -153.7(6) . . . . ? O2C Sr01 C13B C12B 93.3(6) . . . . ? O2B Sr01 C13B C12B -154.1(10) . . . . ? O1A Sr01 C13B C12B -93.5(6) . . . . ? O1B Sr01 C13B C12B -9.9(5) . . . . ? O1C Sr01 C13B C12B 48.1(6) . . . . ? Cl1 Sr01 C13B C12B 125.7(5) . . . . ? C13A Sr01 C13B C12B -140.9(6) . . . . ? C13C Sr01 C13B C12B 88.0(6) . . . . ? C13B N1B C14B C15B -90.6(14) . . . . ? C16B N1B C14B C15B 91.8(13) . . . . ? C13B N1B C16B C17B 91.9(12) . . . . ? C14B N1B C16B C17B -90.3(13) . . . . ? O2D Sr01 O1A C12A 165.0(6) 2_567 . . . ? O2A Sr01 O1A C12A 34.3(6) . . . . ? O2C Sr01 O1A C12A -51.0(7) . . . . ? O2B Sr01 O1A C12A -43.4(6) . . . . ? O1B Sr01 O1A C12A -105.7(6) . . . . ? O1C Sr01 O1A C12A -152.5(6) . . . . ? Cl1 Sr01 O1A C12A 85.5(6) . . . . ? C13A Sr01 O1A C12A 17.2(6) . . . . ? C13C Sr01 O1A C12A -56.1(10) . . . . ? C13B Sr01 O1A C12A -60.0(6) . . . . ? O2D Sr01 O1A C1A -9.1(7) 2_567 . . . ? O2A Sr01 O1A C1A -139.8(8) . . . . ? O2C Sr01 O1A C1A 134.9(7) . . . . ? O2B Sr01 O1A C1A 142.5(8) . . . . ? O1B Sr01 O1A C1A 80.2(8) . . . . ? O1C Sr01 O1A C1A 33.5(9) . . . . ? Cl1 Sr01 O1A C1A -88.6(8) . . . . ? C13A Sr01 O1A C1A -156.9(9) . . . . ? C13C Sr01 O1A C1A 129.8(9) . . . . ? C13B Sr01 O1A C1A 125.9(8) . . . . ? O2D Sr01 O2A C13A -92.4(7) 2_567 . . . ? O2C Sr01 O2A C13A 97.0(7) . . . . ? O2B Sr01 O2A C13A 38.9(7) . . . . ? O1A Sr01 O2A C13A -38.8(7) . . . . ? O1B Sr01 O2A C13A 9.3(8) . . . . ? O1C Sr01 O2A C13A 151.7(6) . . . . ? Cl1 Sr01 O2A C13A 177.2(7) . . . . ? C13C Sr01 O2A C13A 115.1(7) . . . . ? C13B Sr01 O2A C13A 38.8(7) . . . . ? C12A O1A C1A C2A -82.3(11) . . . . ? Sr01 O1A C1A C2A 91.9(12) . . . . ? C12A O1A C1A C6A 99.7(11) . . . . ? Sr01 O1A C1A C6A -86.2(10) . . . . ? C6A C1A C2A C3A -1.7(16) . . . . ? O1A C1A C2A C3A -179.7(9) . . . . ? C6A C1A C2A C7A -176.2(10) . . . . ? O1A C1A C2A C7A 5.9(15) . . . . ? C1A C2A C3A C4A -0.8(16) . . . . ? C7A C2A C3A C4A 173.5(10) . . . . ? C2A C3A C4A C5A 2.5(16) . . . . ? C2A C3A C4A C8A -177.2(10) . . . . ? C3A C4A C5A C6A -2.0(16) . . . . ? C8A C4A C5A C6A 177.8(10) . . . . ? C2A C1A C6A C5A 2.3(16) . . . . ? O1A C1A C6A C5A -179.7(9) . . . . ? C2A C1A C6A C7B -179.0(10) . . . . ? O1A C1A C6A C7B -1.0(15) . . . . ? C4A C5A C6A C1A -0.3(16) . . . . ? C4A C5A C6A C7B -179.1(10) . . . . ? C2B C7B C6A C1A 104.5(12) . . . . ? C2B C7B C6A C5A -76.8(12) . . . . ? C1A C2A C7A C6D -142.6(10) . . . 2_567 ? C3A C2A C7A C6D 43.4(15) . . . 2_567 ? C5A C4A C8A C9A 176.9(10) . . . . ? C3A C4A C8A C9A -3.4(16) . . . . ? C5A C4A C8A C11A -61.1(16) . . . . ? C3A C4A C8A C11A 118.6(12) . . . . ? C5A C4A C8A C10A 57.0(12) . . . . ? C3A C4A C8A C10A -123.3(11) . . . . ? C1A O1A C12A C13A 146.3(8) . . . . ? Sr01 O1A C12A C13A -28.9(10) . . . . ? Sr01 O2A C13A N1A -142.6(10) . . . . ? Sr01 O2A C13A C12A 39.9(11) . . . . ? C14A N1A C13A O2A 177.7(10) . . . . ? C16A N1A C13A O2A -2.7(17) . . . . ? C14A N1A C13A C12A -4.8(17) . . . . ? C16A N1A C13A C12A 174.8(9) . . . . ? C14A N1A C13A Sr01 124.4(12) . . . . ? C16A N1A C13A Sr01 -55.9(19) . . . . ? O1A C12A C13A O2A -5.4(13) . . . . ? O1A C12A C13A N1A 176.9(9) . . . . ? O1A C12A C13A Sr01 20.6(7) . . . . ? O2D Sr01 C13A O2A 96.6(7) 2_567 . . . ? O2C Sr01 C13A O2A -90.1(7) . . . . ? O2B Sr01 C13A O2A -134.1(8) . . . . ? O1A Sr01 C13A O2A 130.9(8) . . . . ? O1B Sr01 C13A O2A -172.0(7) . . . . ? O1C Sr01 C13A O2A -84.8(14) . . . . ? Cl1 Sr01 C13A O2A -2.9(7) . . . . ? C13C Sr01 C13A O2A -76.0(7) . . . . ? C13B Sr01 C13A O2A -139.0(7) . . . . ? O2D Sr01 C13A N1A 174.9(14) 2_567 . . . ? O2A Sr01 C13A N1A 78.2(15) . . . . ? O2C Sr01 C13A N1A -11.8(15) . . . . ? O2B Sr01 C13A N1A -55.8(14) . . . . ? O1A Sr01 C13A N1A -150.9(16) . . . . ? O1B Sr01 C13A N1A -93.7(15) . . . . ? O1C Sr01 C13A N1A -7(2) . . . . ? Cl1 Sr01 C13A N1A 75.3(15) . . . . ? C13C Sr01 C13A N1A 2.2(16) . . . . ? C13B Sr01 C13A N1A -60.8(14) . . . . ? O2D Sr01 C13A C12A -48.7(6) 2_567 . . . ? O2A Sr01 C13A C12A -145.3(10) . . . . ? O2C Sr01 C13A C12A 124.6(5) . . . . ? O2B Sr01 C13A C12A 80.6(6) . . . . ? O1A Sr01 C13A C12A -14.5(5) . . . . ? O1B Sr01 C13A C12A 42.7(6) . . . . ? O1C Sr01 C13A C12A 129.9(11) . . . . ? Cl1 Sr01 C13A C12A -148.2(5) . . . . ? C13C Sr01 C13A C12A 138.7(5) . . . . ? C13B Sr01 C13A C12A 75.7(6) . . . . ? C13A N1A C14A C15A 97.8(14) . . . . ? C16A N1A C14A C15A -81.8(13) . . . . ? C13A N1A C16A C17A 86.3(15) . . . . ? C14A N1A C16A C17A -94.0(14) . . . . ? C12D O1D C1D C6D 120.6(10) . . . . ? C12D O1D C1D C2D -62.5(12) . . . . ? O1D C1D C2D C3D 177.5(10) . . . . ? C6D C1D C2D C3D -5.8(16) . . . . ? O1D C1D C2D C7D -7.6(16) . . . . ? C6D C1D C2D C7D 169.2(10) . . . . ? C1D C2D C3D C4D 0.4(17) . . . . ? C7D C2D C3D C4D -174.5(11) . . . . ? C2D C3D C4D C5D 5.9(17) . . . . ? C2D C3D C4D C8D -177.7(11) . . . . ? C3D C4D C5D C6D -7.1(17) . . . . ? C8D C4D C5D C6D 176.4(11) . . . . ? O1D C1D C6D C5D -178.6(9) . . . . ? C2D C1D C6D C5D 4.5(16) . . . . ? O1D C1D C6D C7A 7.4(15) . . . 2_567 ? C2D C1D C6D C7A -169.4(10) . . . 2_567 ? C4D C5D C6D C1D 2.2(16) . . . . ? C4D C5D C6D C7A 176.1(10) . . . 2_567 ? C3D C2D C7D C6C 37.6(14) . . . . ? C1D C2D C7D C6C -137.0(11) . . . . ? C3D C4D C8D C9D 43(2) . . . . ? C5D C4D C8D C9D -140.5(18) . . . . ? C3D C4D C8D C11D 179.5(17) . . . . ? C5D C4D C8D C11D -4(2) . . . . ? C3D C4D C8D C10D -63.4(18) . . . . ? C5D C4D C8D C10D 112.9(15) . . . . ? C1D O1D C12D C13D -101.8(9) . . . . ? Sr01 O2D C13D N1D -176.9(7) 2_567 . . . ? Sr01 O2D C13D C12D 4.9(17) 2_567 . . . ? C16D N1D C13D O2D -3.2(16) . . . . ? C14D N1D C13D O2D 177.8(10) . . . . ? C16D N1D C13D C12D 175.0(10) . . . . ? C14D N1D C13D C12D -4.0(16) . . . . ? O1D C12D C13D O2D -61.5(11) . . . . ? O1D C12D C13D N1D 120.2(10) . . . . ? C13D N1D C14D C15D -87.3(12) . . . . ? C16D N1D C14D C15D 93.7(13) . . . . ? C13D N1D C16D C17D -98.3(12) . . . . ? C14D N1D C16D C17D 80.8(12) . . . . ? O2D Sr01 O1C C1C 16.3(8) 2_567 . . . ? O2A Sr01 O1C C1C 139.3(8) . . . . ? O2C Sr01 O1C C1C -156.6(8) . . . . ? O2B Sr01 O1C C1C -117.9(8) . . . . ? O1A Sr01 O1C C1C -25.7(9) . . . . ? O1B Sr01 O1C C1C -72.6(8) . . . . ? Cl1 Sr01 O1C C1C 112.8(8) . . . . ? C13A Sr01 O1C C1C -162.4(12) . . . . ? C13C Sr01 O1C C1C -172.6(9) . . . . ? C13B Sr01 O1C C1C -110.3(8) . . . . ? O2D Sr01 O1C C12C -156.6(6) 2_567 . . . ? O2A Sr01 O1C C12C -33.6(9) . . . . ? O2C Sr01 O1C C12C 30.5(5) . . . . ? O2B Sr01 O1C C12C 69.2(6) . . . . ? O1A Sr01 O1C C12C 161.4(5) . . . . ? O1B Sr01 O1C C12C 114.5(6) . . . . ? Cl1 Sr01 O1C C12C -60.1(5) . . . . ? C13A Sr01 O1C C12C 24.7(14) . . . . ? C13C Sr01 O1C C12C 14.5(5) . . . . ? C13B Sr01 O1C C12C 76.8(6) . . . . ? O2D Sr01 O2C C13C -47.9(9) 2_567 . . . ? O2A Sr01 O2C C13C 120.0(8) . . . . ? O2B Sr01 O2C C13C 178.6(9) . . . . ? O1A Sr01 O2C C13C -173.7(8) . . . . ? O1B Sr01 O2C C13C -119.3(9) . . . . ? O1C Sr01 O2C C13C -37.9(8) . . . . ? Cl1 Sr01 O2C C13C 37.7(8) . . . . ? C13A Sr01 O2C C13C 140.9(8) . . . . ? C13B Sr01 O2C C13C -163.6(10) . . . . ? C12C O1C C1C C6C 81.2(11) . . . . ? Sr01 O1C C1C C6C -91.8(10) . . . . ? C12C O1C C1C C2C -99.8(9) . . . . ? Sr01 O1C C1C C2C 87.2(10) . . . . ? C6C C1C C2C C3C -9.4(13) . . . . ? O1C C1C C2C C3C 171.6(8) . . . . ? C6C C1C C2C C7C 171.1(8) . . . . ? O1C C1C C2C C7C -7.9(12) . . . . ? C1C C2C C3C C4C 6.1(14) . . . . ? C7C C2C C3C C4C -174.4(9) . . . . ? C2C C3C C4C C5C -0.9(14) . . . . ? C2C C3C C4C C8C -177.1(9) . . . . ? C3C C4C C5C C6C -1.4(15) . . . . ? C8C C4C C5C C6C 174.6(10) . . . . ? C4C C5C C6C C1C -1.9(15) . . . . ? C4C C5C C6C C7D -179.7(9) . . . . ? O1C C1C C6C C5C -173.7(8) . . . . ? C2C C1C C6C C5C 7.3(14) . . . . ? O1C C1C C6C C7D 3.9(14) . . . . ? C2C C1C C6C C7D -175.0(9) . . . . ? C2D C7D C6C C5C 56.1(12) . . . . ? C2D C7D C6C C1C -121.5(11) . . . . ? C3C C2C C7C C6B 84.7(12) . . . . ? C1C C2C C7C C6B -95.8(11) . . . . ? C1B C6B C7C C2C 107.9(11) . . . . ? C5B C6B C7C C2C -69.0(12) . . . . ? C3C C4C C8C C11C 178.5(12) . . . . ? C5C C4C C8C C11C 2.7(17) . . . . ? C3C C4C C8C C9C -52.7(14) . . . . ? C5C C4C C8C C9C 131.6(11) . . . . ? C3C C4C C8C C10C 63.0(13) . . . . ? C5C C4C C8C C10C -112.7(12) . . . . ? C1C O1C C12C C13C 160.5(8) . . . . ? Sr01 O1C C12C C13C -24.6(9) . . . . ? Sr01 O2C C13C N1C -138.3(9) . . . . ? Sr01 O2C C13C C12C 41.5(13) . . . . ? C16C N1C C13C O2C 1.2(18) . . . . ? C14C N1C C13C O2C 176.4(11) . . . . ? C16C N1C C13C C12C -178.6(11) . . . . ? C14C N1C C13C C12C -3.4(17) . . . . ? C16C N1C C13C Sr01 -49.2(17) . . . . ? C14C N1C C13C Sr01 126.0(12) . . . . ? O1C C12C C13C O2C -7.5(14) . . . . ? O1C C12C C13C N1C 172.4(9) . . . . ? O1C C12C C13C Sr01 18.6(7) . . . . ? O2D Sr01 C13C O2C 142.4(8) 2_567 . . . ? O2A Sr01 C13C O2C -67.2(9) . . . . ? O2B Sr01 C13C O2C -1.3(8) . . . . ? O1A Sr01 C13C O2C 10.7(13) . . . . ? O1B Sr01 C13C O2C 58.6(8) . . . . ? O1C Sr01 C13C O2C 132.2(9) . . . . ? Cl1 Sr01 C13C O2C -139.1(9) . . . . ? C13A Sr01 C13C O2C -45.5(9) . . . . ? C13B Sr01 C13C O2C 14.5(8) . . . . ? O2D Sr01 C13C N1C -139.0(11) 2_567 . . . ? O2A Sr01 C13C N1C 11.4(13) . . . . ? O2C Sr01 C13C N1C 78.6(14) . . . . ? O2B Sr01 C13C N1C 77.3(12) . . . . ? O1A Sr01 C13C N1C 89.3(13) . . . . ? O1B Sr01 C13C N1C 137.3(12) . . . . ? O1C Sr01 C13C N1C -149.2(13) . . . . ? Cl1 Sr01 C13C N1C -60.5(11) . . . . ? C13A Sr01 C13C N1C 33.1(13) . . . . ? C13B Sr01 C13C N1C 93.1(12) . . . . ? O2D Sr01 C13C C12C -2.2(6) 2_567 . . . ? O2A Sr01 C13C C12C 148.2(5) . . . . ? O2C Sr01 C13C C12C -144.6(12) . . . . ? O2B Sr01 C13C C12C -145.9(6) . . . . ? O1A Sr01 C13C C12C -133.9(7) . . . . ? O1B Sr01 C13C C12C -85.9(6) . . . . ? O1C Sr01 C13C C12C -12.4(5) . . . . ? Cl1 Sr01 C13C C12C 76.3(5) . . . . ? C13A Sr01 C13C C12C 169.9(5) . . . . ? C13B Sr01 C13C C12C -130.1(6) . . . . ? C13C N1C C14C C15C -89.6(15) . . . . ? C16C N1C C14C C15C 85.6(13) . . . . ? C13C N1C C16C C17C -97.6(13) . . . . ? C14C N1C C16C C17C 86.8(13) . . . . ? _diffrn_measured_fraction_theta_max 0.678 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.678 _refine_diff_density_max 0.945 _refine_diff_density_min -0.880 _refine_diff_density_rms 0.105 #===END data_ComplexIII _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C121 H162 N12 O26 Sr' _chemical_formula_weightical 2288.25 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? 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 20.766(5) _cell_length_b 28.012(5) _cell_length_c 23.306(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 91.610(5) _cell_angle_gamma 90.000(5) _cell_volume 13552(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.122 _exptl_crystal_density_method ? _exptl_crystal_F_000 4872 _exptl_absorpt_coefficient_mu 1.106 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11283 _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_sigmaI/netI 0.0819 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 60.18 _reflns_number_total 10981 _reflns_number_observed 9576 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-96 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-96 (Sheldrick, 1996)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00032(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10981 _refine_ls_number_parameters 1369 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0974 _refine_ls_R_factor_obs 0.0823 _refine_ls_wR_factor_all 0.2155 _refine_ls_wR_factor_obs 0.2049 _refine_ls_goodness_of_fit_all 1.237 _refine_ls_goodness_of_fit_obs 1.266 _refine_ls_restrained_S_all 1.243 _refine_ls_restrained_S_obs 1.270 _refine_ls_shift/esd_max 9.752 _refine_ls_shift/esd_mean 0.197 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Sr1 Sr 0.12198(4) 0.18535(3) 0.10889(4) 0.0476(3) Uani 1 d . . O1A O 0.2028(3) 0.05660(18) 0.1793(3) 0.0566(17) Uani 1 d . . C1A C 0.2312(5) 0.0159(3) 0.1541(5) 0.061(3) Uani 1 d . . C2A C 0.2634(5) -0.0176(3) 0.1910(4) 0.060(3) Uani 1 d . . C3A C 0.2899(5) -0.0562(3) 0.1638(5) 0.068(3) Uani 1 d . . H3A H 0.3126 -0.0790 0.1874 0.195(19) Uiso 1 calc R . C4A C 0.2867(6) -0.0649(3) 0.1067(5) 0.073(3) Uani 1 d . . C5A C 0.2521(4) -0.0324(3) 0.0741(5) 0.070(3) Uani 1 d . . H5A H 0.2453 -0.0391 0.0339 0.195(19) Uiso 1 calc R . C6A C 0.2256(4) 0.0108(3) 0.0965(4) 0.052(2) Uani 1 d . . C7A C 0.3168(7) -0.1098(4) 0.0776(6) 0.090(4) Uani 1 d . . C8A C 0.3559(9) -0.1367(5) 0.1196(8) 0.221(11) Uani 1 d . . H8A1 H 0.3815 -0.1150 0.1425 0.482(15) Uiso 1 calc R . H8A2 H 0.3837 -0.1582 0.0999 0.482(15) Uiso 1 calc R . H8A3 H 0.3282 -0.1546 0.1439 0.482(15) Uiso 1 calc R . C9A C 0.3543(14) -0.0976(7) 0.0315(9) 0.36(2) Uani 1 d . . H9A1 H 0.3772 -0.0686 0.0400 0.482(15) Uiso 1 calc R . H9A2 H 0.3271 -0.0930 -0.0020 0.482(15) Uiso 1 calc R . H9A3 H 0.3845 -0.1228 0.0245 0.482(15) Uiso 1 calc R . C10A C 0.2626(9) -0.1383(7) 0.0530(9) 0.214(9) Uiso 1 d . . H10A H 0.2438 -0.1569 0.0828 0.482(15) Uiso 1 calc R . H10B H 0.2782 -0.1591 0.0238 0.482(15) Uiso 1 calc R . H10C H 0.2306 -0.1172 0.0366 0.482(15) Uiso 1 calc R . C11A C 0.1426(6) 0.0460(3) 0.2017(5) 0.089(4) Uani 1 d . . H11A H 0.1485 0.0301 0.2379 0.273(12) Uiso 1 calc R . H11B H 0.1196 0.0247 0.1760 0.273(12) Uiso 1 calc R . C12A C 0.1036(5) 0.0906(3) 0.2096(4) 0.050(2) Uani 1 d . . O2A O 0.1247(3) 0.13019(19) 0.1934(2) 0.0552(16) Uani 1 d . . N1A N 0.0483(4) 0.0875(3) 0.2337(4) 0.072(2) Uani 1 d . . C13A C 0.0099(7) 0.1318(4) 0.2467(6) 0.118(5) Uani 1 d . . H13A H 0.0112 0.1534 0.2148 0.273(12) Uiso 1 calc R . H13B H -0.0343 0.1233 0.2524 0.273(12) Uiso 1 calc R . C14A C 0.0377(8) 0.1560(5) 0.3003(7) 0.175(8) Uani 1 d . . H14A H 0.0835 0.1515 0.3023 0.482(15) Uiso 1 calc R . H14B H 0.0189 0.1422 0.3337 0.482(15) Uiso 1 calc R . H14C H 0.0281 0.1895 0.2989 0.482(15) Uiso 1 calc R . C15A C 0.0211(7) 0.0414(4) 0.2583(6) 0.110(4) Uani 1 d . . H15A H 0.0554 0.0194 0.2669 0.273(12) Uiso 1 calc R . H15B H -0.0009 0.0481 0.2931 0.273(12) Uiso 1 calc R . C16A C -0.0235(8) 0.0210(6) 0.2157(8) 0.183(8) Uani 1 d . . H16A H -0.0445 -0.0062 0.2317 0.482(15) Uiso 1 calc R . H16B H -0.0002 0.0113 0.1826 0.482(15) Uiso 1 calc R . H16C H -0.0552 0.0445 0.2046 0.482(15) Uiso 1 calc R . C20A C 0.2719(5) -0.0104(3) 0.2551(4) 0.076(3) Uani 1 d . . H20A H 0.2806 -0.0405 0.2734 0.273(12) Uiso 1 calc R . H20B H 0.2330 0.0023 0.2703 0.273(12) Uiso 1 calc R . O1B O 0.2577(3) 0.07000(18) 0.3264(3) 0.0506(15) Uani 1 d . . C1B C 0.3195(5) 0.0618(3) 0.3065(4) 0.049(2) Uani 1 d . . C2B C 0.3694(5) 0.0934(3) 0.3180(4) 0.050(2) Uani 1 d . . C3B C 0.4297(5) 0.0854(3) 0.2973(4) 0.066(3) Uani 1 d . . H3B H 0.4649 0.1060 0.3080 0.195(19) Uiso 1 calc R . C4B C 0.4396(5) 0.0458(4) 0.2593(4) 0.067(3) Uani 1 d . . C5B C 0.3887(5) 0.0180(3) 0.2486(4) 0.065(3) Uani 1 d . . H5B H 0.3955 -0.0094 0.2247 0.195(19) Uiso 1 calc R . C6B C 0.3280(5) 0.0242(3) 0.2679(4) 0.054(2) Uani 1 d . . C7B C 0.5055(6) 0.0376(5) 0.2375(6) 0.099(4) Uani 1 d . . C8B C 0.5594(7) 0.0688(7) 0.2620(9) 0.203(10) Uani 1 d . . H8B1 H 0.5498 0.1017 0.2540 0.482(15) Uiso 1 calc R . H8B2 H 0.5992 0.0603 0.2446 0.482(15) Uiso 1 calc R . H8B3 H 0.5633 0.0641 0.3027 0.482(15) Uiso 1 calc R . C9B C 0.5067(7) 0.0416(6) 0.1731(7) 0.148(6) Uani 1 d . . H9B1 H 0.4850 0.0703 0.1611 0.482(15) Uiso 1 calc R . H9B2 H 0.4853 0.0145 0.1561 0.482(15) Uiso 1 calc R . H9B3 H 0.5505 0.0426 0.1612 0.482(15) Uiso 1 calc R . C10B C 0.5250(7) -0.0157(6) 0.2519(9) 0.200(9) Uani 1 d . . H10D H 0.5689 -0.0210 0.2415 0.482(15) Uiso 1 calc R . H10E H 0.4972 -0.0371 0.2307 0.482(15) Uiso 1 calc R . H10F H 0.5209 -0.0212 0.2923 0.482(15) Uiso 1 calc R . C11B C 0.2491(5) 0.0517(3) 0.3826(4) 0.067(3) Uani 1 d . . H11C H 0.2592 0.0761 0.4105 0.273(12) Uiso 1 calc R . H11D H 0.2777 0.0253 0.3895 0.273(12) Uiso 1 calc R . C12B C 0.1822(7) 0.0361(5) 0.3884(6) 0.100(4) Uani 1 d . . O2B O 0.1432(5) 0.0388(5) 0.3452(5) 0.179(6) Uani 1 d . . N1B N 0.1616(6) 0.0194(4) 0.4380(6) 0.123(4) Uani 1 d D . C13B C 0.2060(8) 0.0188(5) 0.4911(6) 0.125(5) Uani 1 d . . H13C H 0.2407 0.0411 0.4869 0.273(12) Uiso 1 calc R . H13D H 0.1826 0.0273 0.5246 0.273(12) Uiso 1 calc R . C14B C 0.2312(10) -0.0299(6) 0.4965(8) 0.207(9) Uani 1 d . . H14D H 0.2736 -0.0290 0.5140 0.482(15) Uiso 1 calc R . H14E H 0.2332 -0.0442 0.4592 0.482(15) Uiso 1 calc R . H14F H 0.2033 -0.0484 0.5200 0.482(15) Uiso 1 calc R . C15B C 0.0945(7) -0.0010(6) 0.4449(8) 0.227(10) Uani 1 d D . H15C H 0.0934 -0.0192 0.4797 0.273(12) Uiso 1 calc R . H15D H 0.0844 -0.0220 0.4134 0.273(12) Uiso 1 calc R . C16B C 0.0453(8) 0.0375(9) 0.4467(12) 0.382(18) Uiso 1 d D . H16D H 0.0478 0.0530 0.4834 0.482(15) Uiso 1 calc R . H16E H 0.0032 0.0240 0.4407 0.482(15) Uiso 1 calc R . H16F H 0.0532 0.0604 0.4170 0.482(15) Uiso 1 calc R . C20B C 0.3637(4) 0.1375(3) 0.3602(4) 0.059(3) Uani 1 d . . H20C H 0.3973 0.1596 0.3512 0.273(12) Uiso 1 calc R . H20D H 0.3729 0.1261 0.3984 0.273(12) Uiso 1 calc R . O1C O 0.3048(3) 0.1828(2) 0.2627(3) 0.0595(16) Uani 1 d . . C1C C 0.2719(4) 0.1863(3) 0.3127(3) 0.050(2) Uani 1 d D . C2C C 0.2177(4) 0.2153(3) 0.3160(4) 0.054(2) Uani 1 d D . C3C C 0.1907(5) 0.2202(3) 0.3694(4) 0.065(3) Uani 1 d D . H3C H 0.1535 0.2403 0.3726 0.195(19) Uiso 1 calc R . C4C C 0.2148(4) 0.1973(3) 0.4192(4) 0.062(3) Uani 1 d D . C5C C 0.2715(4) 0.1715(3) 0.4118(4) 0.062(3) Uani 1 d D . H5C H 0.2913 0.1567 0.4450 0.195(19) Uiso 1 calc R . C6C C 0.2997(4) 0.1662(3) 0.3617(4) 0.050(2) Uiso 1 d D . C7C C 0.1808(5) 0.1991(3) 0.4786(5) 0.073(3) Uani 1 d . . C8C C 0.1588(8) 0.1489(4) 0.4946(6) 0.146(7) Uani 1 d . . H8C1 H 0.1941 0.1319 0.5127 0.482(15) Uiso 1 calc R . H8C2 H 0.1448 0.1322 0.4605 0.482(15) Uiso 1 calc R . H8C3 H 0.1239 0.1510 0.5205 0.482(15) Uiso 1 calc R . C9C C 0.1210(6) 0.2329(5) 0.4755(6) 0.123(5) Uani 1 d . . H9C1 H 0.1009 0.2334 0.5121 0.482(15) Uiso 1 calc R . H9C2 H 0.0907 0.2214 0.4468 0.482(15) Uiso 1 calc R . H9C3 H 0.1344 0.2645 0.4657 0.482(15) Uiso 1 calc R . C10C C 0.2283(6) 0.2196(5) 0.5250(5) 0.119(5) Uani 1 d . . H10G H 0.2515 0.2459 0.5093 0.482(15) Uiso 1 calc R . H10H H 0.2581 0.1952 0.5372 0.482(15) Uiso 1 calc R . H10I H 0.2046 0.2303 0.5573 0.482(15) Uiso 1 calc R . C11C C 0.2722(5) 0.1528(4) 0.2186(3) 0.065(3) Uani 1 d . . H11E H 0.2265 0.1526 0.2239 0.273(12) Uiso 1 calc R . H11F H 0.2878 0.1206 0.2207 0.273(12) Uiso 1 calc R . C12C C 0.2877(5) 0.1753(3) 0.1605(4) 0.057(3) Uani 1 d . . O2C O 0.2379(3) 0.18607(19) 0.1288(2) 0.0590(16) Uani 1 d . . N1C N 0.3485(4) 0.1831(3) 0.1449(3) 0.064(2) Uani 1 d . . C13C C 0.4031(5) 0.1659(4) 0.1801(5) 0.095(4) Uani 1 d . . H13E H 0.3874 0.1420 0.2057 0.273(12) Uiso 1 calc R . H13F H 0.4326 0.1505 0.1552 0.273(12) Uiso 1 calc R . C14C C 0.4400(6) 0.2017(5) 0.2151(6) 0.133(6) Uani 1 d . . H14G H 0.4127 0.2149 0.2437 0.482(15) Uiso 1 calc R . H14H H 0.4546 0.2268 0.1907 0.482(15) Uiso 1 calc R . H14I H 0.4764 0.1865 0.2336 0.482(15) Uiso 1 calc R . C15C C 0.3548(5) 0.2088(6) 0.0908(5) 0.125(6) Uani 1 d . . C16C C 0.4147(15) 0.2092(11) 0.0637(13) 0.122(10) Uiso 0.50 d P . C16' C 0.4035(13) 0.2438(10) 0.0850(11) 0.101(8) Uiso 0.50 d P . C20C C 0.1864(4) 0.2417(3) 0.2654(3) 0.049(2) Uani 1 d . . H20E H 0.1696 0.2181 0.2392 0.273(12) Uiso 1 calc R . H20F H 0.1503 0.2590 0.2795 0.273(12) Uiso 1 calc R . O1D O 0.1439(3) 0.27121(17) 0.1587(2) 0.0442(14) Uani 1 d . . C1D C 0.2034(4) 0.2889(3) 0.1781(4) 0.044(2) Uani 1 d . . C2D C 0.2350(4) 0.3217(3) 0.1453(4) 0.054(2) Uani 1 d . . C3D C 0.2935(5) 0.3411(3) 0.1670(4) 0.061(3) Uani 1 d . . H3D H 0.3173 0.3626 0.1436 0.195(19) Uiso 1 calc R . C4D C 0.3169(5) 0.3296(3) 0.2212(4) 0.061(3) Uani 1 d . . C5D C 0.2834(4) 0.2967(3) 0.2524(4) 0.056(3) Uani 1 d . . H5D H 0.2998 0.2877 0.2898 0.195(19) Uiso 1 calc R . C6D C 0.2262(4) 0.2762(3) 0.2314(4) 0.046(2) Uani 1 d . . C7D C 0.3781(5) 0.3540(4) 0.2437(5) 0.075(3) Uani 1 d . . C8D C 0.4034(7) 0.3323(6) 0.2987(7) 0.167(7) Uani 1 d . . H8D1 H 0.4433 0.3475 0.3100 0.482(15) Uiso 1 calc R . H8D2 H 0.4106 0.2988 0.2933 0.482(15) Uiso 1 calc R . H8D3 H 0.3726 0.3369 0.3282 0.482(15) Uiso 1 calc R . C9D C 0.3674(7) 0.4075(4) 0.2520(7) 0.153(7) Uani 1 d . . H9D1 H 0.3252 0.4128 0.2666 0.482(15) Uiso 1 calc R . H9D2 H 0.3710 0.4236 0.2158 0.482(15) Uiso 1 calc R . H9D3 H 0.3992 0.4198 0.2787 0.482(15) Uiso 1 calc R . C10D C 0.4338(7) 0.3460(7) 0.2036(8) 0.188(9) Uani 1 d . . H10J H 0.4257 0.3630 0.1684 0.482(15) Uiso 1 calc R . H10K H 0.4378 0.3125 0.1957 0.482(15) Uiso 1 calc R . H10L H 0.4730 0.3574 0.2216 0.482(15) Uiso 1 calc R . C11D C 0.0904(4) 0.3007(3) 0.1776(4) 0.055(3) Uani 1 d . . H11G H 0.0833 0.3269 0.1517 0.273(12) Uiso 1 calc R . H11H H 0.0996 0.3131 0.2153 0.273(12) Uiso 1 calc R . C12D C 0.0322(5) 0.2689(3) 0.1780(4) 0.053(2) Uani 1 d . . O2D O 0.0336(3) 0.2267(2) 0.1587(3) 0.086(2) Uani 1 d . . N1D N -0.0233(4) 0.2868(3) 0.1958(4) 0.082(3) Uani 1 d . . C13D C -0.0822(6) 0.2591(4) 0.1953(7) 0.111(5) Uani 1 d . . H13G H -0.1067 0.2670 0.2284 0.273(12) Uiso 1 calc R . H13H H -0.0720 0.2257 0.1972 0.273(12) Uiso 1 calc R . C14D C -0.1218(8) 0.2690(7) 0.1417(9) 0.216(10) Uani 1 d . . H14J H -0.1354 0.3018 0.1416 0.482(15) Uiso 1 calc R . H14K H -0.1589 0.2486 0.1405 0.482(15) Uiso 1 calc R . H14L H -0.0963 0.2631 0.1087 0.482(15) Uiso 1 calc R . C15D C -0.0257(6) 0.3366(4) 0.2204(6) 0.105(4) Uani 1 d . . H15E H -0.0676 0.3501 0.2131 0.273(12) Uiso 1 calc R . H15F H 0.0054 0.3564 0.2021 0.273(12) Uiso 1 calc R . C16D C -0.0110(7) 0.3351(5) 0.2859(5) 0.134(6) Uani 1 d . . H16G H 0.0250 0.3145 0.2937 0.482(15) Uiso 1 calc R . H16H H -0.0480 0.3233 0.3052 0.482(15) Uiso 1 calc R . H16I H -0.0010 0.3667 0.2994 0.482(15) Uiso 1 calc R . C20D C 0.2098(4) 0.3356(3) 0.0842(4) 0.052(2) Uani 1 d . . H20G H 0.1643 0.3296 0.0815 0.273(12) Uiso 1 calc R . H20H H 0.2161 0.3693 0.0790 0.273(12) Uiso 1 calc R . O1E O 0.1544(3) 0.25379(18) 0.0311(2) 0.0497(15) Uani 1 d . . C1E C 0.2155(5) 0.2671(3) 0.0112(4) 0.049(2) Uani 1 d . . C2E C 0.2433(5) 0.2435(3) -0.0296(4) 0.052(2) Uani 1 d . . C3E C 0.3020(5) 0.2587(4) -0.0533(5) 0.076(3) Uani 1 d . . H3E H 0.3217 0.2415 -0.0838 0.195(19) Uiso 1 calc R . C4E C 0.3308(5) 0.3018(4) -0.0288(5) 0.084(4) Uani 1 d . . C5E C 0.3011(5) 0.3244(3) 0.0139(4) 0.061(3) Uani 1 d . . H5E H 0.3212 0.3523 0.0303 0.195(19) Uiso 1 calc R . C6E C 0.2420(5) 0.3093(3) 0.0361(4) 0.056(2) Uani 1 d . . C7E C 0.3948(7) 0.3230(5) -0.0532(7) 0.132(5) Uani 1 d . . C8E C 0.4322(6) 0.2819(5) -0.0843(6) 0.140(6) Uani 1 d . . H8E1 H 0.4759 0.2917 -0.0899 0.482(15) Uiso 1 calc R . H8E2 H 0.4116 0.2754 -0.1208 0.482(15) Uiso 1 calc R . H8E3 H 0.4320 0.2536 -0.0610 0.482(15) Uiso 1 calc R . C9E C 0.4374(8) 0.3452(8) -0.0105(9) 0.277(15) Uani 1 d . . H9E1 H 0.4178 0.3738 0.0034 0.482(15) Uiso 1 calc R . H9E2 H 0.4776 0.3529 -0.0275 0.482(15) Uiso 1 calc R . H9E3 H 0.4448 0.3235 0.0209 0.482(15) Uiso 1 calc R . C10E C 0.3735(9) 0.3599(7) -0.1001(8) 0.218(9) Uiso 1 d . . H10M H 0.3365 0.3772 -0.0876 0.482(15) Uiso 1 calc R . H10N H 0.3628 0.3434 -0.1352 0.482(15) Uiso 1 calc R . H10O H 0.4081 0.3818 -0.1065 0.482(15) Uiso 1 calc R . C11E C 0.1041(4) 0.2779(3) 0.0009(4) 0.061(3) Uani 1 d . . H11I H 0.1174 0.2858 -0.0370 0.273(12) Uiso 1 calc R . H11J H 0.0938 0.3070 0.0204 0.273(12) Uiso 1 calc R . C12E C 0.0466(5) 0.2462(3) -0.0023(4) 0.064(3) Uani 1 d . . O2E O 0.0436(3) 0.2095(2) 0.0285(3) 0.072(2) Uani 1 d . . N1E N 0.0023(5) 0.2545(3) -0.0422(4) 0.113(4) Uani 1 d D . C13E C 0.0037(6) 0.2964(4) -0.0821(6) 0.122(5) Uani 1 d D . H13I H -0.0397 0.3066 -0.0902 0.273(12) Uiso 1 calc R . H13J H 0.0260 0.3222 -0.0632 0.273(12) Uiso 1 calc R . C14E C 0.0353(9) 0.2861(5) -0.1372(5) 0.183(9) Uani 1 d D . H14M H 0.0391 0.3151 -0.1587 0.482(15) Uiso 1 calc R . H14N H 0.0098 0.2635 -0.1589 0.482(15) Uiso 1 calc R . H14O H 0.0774 0.2730 -0.1294 0.482(15) Uiso 1 calc R . C15E C -0.0532(7) 0.2219(5) -0.0586(8) 0.203(9) Uani 1 d D . H15G H -0.0566 0.2198 -0.0997 0.273(12) Uiso 1 calc R . H15H H -0.0441 0.1905 -0.0441 0.273(12) Uiso 1 calc R . C16E C -0.1152(6) 0.2381(6) -0.0366(8) 0.190(8) Uiso 1 d D . H16J H -0.1143 0.2359 0.0045 0.482(15) Uiso 1 calc R . H16K H -0.1492 0.2183 -0.0521 0.482(15) Uiso 1 calc R . H16L H -0.1227 0.2706 -0.0479 0.482(15) Uiso 1 calc R . C20E C 0.2146(5) 0.1968(3) -0.0573(4) 0.072(3) Uani 1 d . . H20I H 0.1689 0.1967 -0.0526 0.273(12) Uiso 1 calc R . H20J H 0.2223 0.1972 -0.0977 0.273(12) Uiso 1 calc R . O1F O 0.1460(3) 0.13473(18) 0.0171(2) 0.0502(15) Uani 1 d . . C1F C 0.2064(5) 0.1212(3) 0.0007(4) 0.053(2) Uani 1 d . . C2F C 0.2327(5) 0.0770(3) 0.0246(4) 0.056(3) Uani 1 d . . C3F C 0.2941(5) 0.0674(3) 0.0112(4) 0.064(3) Uani 1 d . . H3F H 0.3123 0.0381 0.0256 0.195(19) Uiso 1 calc R . C4F C 0.3345(5) 0.0968(4) -0.0224(5) 0.074(3) Uani 1 d . . C5F C 0.3058(5) 0.1396(3) -0.0447(4) 0.061(3) Uani 1 d . . H5F H 0.3301 0.1604 -0.0686 0.195(19) Uiso 1 calc R . C6F C 0.2426(5) 0.1510(3) -0.0318(3) 0.048(2) Uani 1 d . . C7F C 0.4049(5) 0.0844(4) -0.0315(5) 0.082(3) Uani 1 d . . C8F C 0.4423(7) 0.0741(6) 0.0244(6) 0.150(7) Uani 1 d . . H8F1 H 0.4642 0.1026 0.0371 0.482(15) Uiso 1 calc R . H8F2 H 0.4733 0.0494 0.0182 0.482(15) Uiso 1 calc R . H8F3 H 0.4130 0.0641 0.0531 0.482(15) Uiso 1 calc R . C9F C 0.4401(7) 0.1238(6) -0.0663(7) 0.199(9) Uani 1 d . . H9F1 H 0.4186 0.1278 -0.1030 0.482(15) Uiso 1 calc R . H9F2 H 0.4839 0.1144 -0.0717 0.482(15) Uiso 1 calc R . H9F3 H 0.4392 0.1534 -0.0456 0.482(15) Uiso 1 calc R . C10F C 0.4036(8) 0.0370(7) -0.0672(8) 0.211(10) Uani 1 d . . H10P H 0.4425 0.0194 -0.0593 0.482(15) Uiso 1 calc R . H10Q H 0.4004 0.0445 -0.1074 0.482(15) Uiso 1 calc R . H10R H 0.3672 0.0182 -0.0567 0.482(15) Uiso 1 calc R . C11F C 0.0917(4) 0.1123(3) -0.0133(4) 0.056(3) Uani 1 d . . H11K H 0.1048 0.0826 -0.0300 0.273(12) Uiso 1 calc R . H11L H 0.0754 0.1328 -0.0433 0.273(12) Uiso 1 calc R . C12F C 0.0411(5) 0.1037(3) 0.0301(5) 0.059(3) Uani 1 d . . O2F O 0.0509(3) 0.11293(19) 0.0826(3) 0.0588(17) Uani 1 d . . N1F N -0.0167(4) 0.0885(3) 0.0157(3) 0.081(3) Uani 1 d D . C13F C -0.0681(5) 0.0803(4) 0.0591(5) 0.099(4) Uani 1 d D . H13K H -0.0982 0.0570 0.0444 0.273(12) Uiso 1 calc R . H13L H -0.0486 0.0677 0.0937 0.273(12) Uiso 1 calc R . C14F C -0.1038(6) 0.1255(5) 0.0729(6) 0.139(6) Uani 1 d D . H14P H -0.0761 0.1462 0.0953 0.482(15) Uiso 1 calc R . H14Q H -0.1412 0.1178 0.0944 0.482(15) Uiso 1 calc R . H14R H -0.1168 0.1413 0.0379 0.482(15) Uiso 1 calc R . C15F C -0.0442(8) 0.0836(5) -0.0463(5) 0.171(7) Uiso 1 d D . H15I H -0.0887 0.0929 -0.0477 0.273(12) Uiso 1 calc R . H15J H -0.0210 0.1041 -0.0714 0.273(12) Uiso 1 calc R . C16F C -0.0381(8) 0.0339(5) -0.0650(5) 0.214(9) Uani 1 d D . H16M H 0.0052 0.0231 -0.0575 0.482(15) Uiso 1 calc R . H16N H -0.0480 0.0318 -0.1054 0.482(15) Uiso 1 calc R . H16O H -0.0674 0.0143 -0.0444 0.482(15) Uiso 1 calc R . C20F C 0.1890(5) 0.0456(3) 0.0568(4) 0.068(3) Uani 1 d . . H20K H 0.1625 0.0278 0.0301 0.273(12) Uiso 1 calc R . H20L H 0.1612 0.0650 0.0793 0.273(12) Uiso 1 calc R . C1P C 0.0072(6) 0.4115(3) 0.0769(4) 0.065(3) Uani 1 d . . C2P C 0.0466(6) 0.4509(4) 0.0962(5) 0.077(3) Uani 1 d . . C3P C 0.0331(6) 0.4981(3) 0.0921(5) 0.088(4) Uani 1 d . . C4P C -0.0274(7) 0.5106(3) 0.0707(4) 0.087(4) Uani 1 d . . C5P C -0.0735(7) 0.4775(4) 0.0497(5) 0.101(4) Uani 1 d . . C6P C -0.0533(6) 0.4291(3) 0.0542(4) 0.079(3) Uani 1 d . . N1P N 0.1057(7) 0.4379(4) 0.1253(6) 0.104(4) Uani 1 d . . O1P O 0.1092(5) 0.4107(3) 0.1654(5) 0.121(4) Uani 1 d . . O2P O 0.1551(5) 0.4558(3) 0.1044(5) 0.123(3) Uani 1 d . . N2P N -0.0456(7) 0.5617(4) 0.0648(4) 0.099(4) Uani 1 d . . O3P O -0.0038(6) 0.5897(3) 0.0791(4) 0.139(4) Uani 1 d . . O4P O -0.0987(6) 0.5702(3) 0.0464(5) 0.154(5) Uani 1 d . . N3P N -0.1036(7) 0.3947(5) 0.0313(5) 0.129(5) Uani 1 d . . O5P O -0.1486(5) 0.4103(3) 0.0073(5) 0.138(4) Uani 1 d . . O6P O -0.0913(6) 0.3540(3) 0.0352(7) 0.231(8) Uani 1 d . . O7P O 0.0266(4) 0.3695(2) 0.0796(3) 0.096(3) Uani 1 d . . C1R C 0.1600(8) 0.0519(7) 0.8597(6) 0.108(5) Uani 1 d . . C2R C 0.1477(8) 0.0999(6) 0.8340(6) 0.104(4) Uani 1 d . . C3R C 0.1976(7) 0.1262(6) 0.8060(6) 0.123(5) Uani 1 d . . C4R C 0.2566(7) 0.1017(6) 0.8047(7) 0.135(6) Uani 1 d . . C5R C 0.2655(8) 0.0549(6) 0.8251(7) 0.149(7) Uani 1 d . . C6R C 0.2196(9) 0.0337(6) 0.8525(7) 0.125(5) Uani 1 d . . N1R N 0.0835(9) 0.1273(9) 0.8341(8) 0.191(9) Uani 1 d . . O1R O 0.0841(9) 0.1690(5) 0.8374(11) 0.286(12) Uani 1 d . . O2R O 0.0439(8) 0.0954(6) 0.8352(8) 0.230(7) Uani 1 d . . N2R N 0.3148(14) 0.1298(12) 0.7832(11) 0.277(12) Uiso 1 d . . O3R O 0.2994(9) 0.1671(8) 0.7711(8) 0.278(9) Uiso 1 d . . O4R O 0.3547(9) 0.1005(7) 0.7764(7) 0.264(8) Uiso 1 d . . N3R N 0.2235(13) -0.0212(8) 0.8719(13) 0.295(17) Uani 1 d . . O5R O 0.2091(11) -0.0213(7) 0.9259(9) 0.279(10) Uani 1 d . . O6R O 0.2800(14) -0.0347(6) 0.8617(11) 0.374(14) Uani 1 d . . O7R O 0.1160(5) 0.0323(3) 0.8864(4) 0.177(5) Uani 1 d . . C1S C 0.2154(5) 0.0822(3) 0.6580(4) 0.468(8) Uiso 1 d RD . C2S C 0.2634(5) 0.0480(3) 0.6658(4) 0.468(8) Uiso 1 d RD . C3S C 0.2469(5) 0.0006(3) 0.6750(4) 0.468(8) Uiso 1 d R . C4S C 0.1824(5) -0.0126(3) 0.6766(4) 0.468(8) Uiso 1 d R . C5S C 0.1345(5) 0.0216(3) 0.6688(4) 0.468(8) Uiso 1 d R . C6S C 0.1509(5) 0.0690(3) 0.6595(4) 0.468(8) Uiso 1 d RD . C7S C 0.2331(5) 0.1339(4) 0.6539(10) 0.468(8) Uiso 1 d D . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.0522(5) 0.0336(4) 0.0566(5) 0.0000(4) -0.0060(4) 0.0044(4) O1A 0.063(4) 0.025(3) 0.083(5) -0.011(3) 0.024(4) 0.012(3) C1A 0.068(7) 0.041(6) 0.075(8) 0.009(6) 0.008(6) -0.010(5) C2A 0.064(7) 0.062(7) 0.052(6) 0.000(5) -0.008(5) -0.018(5) C3A 0.081(8) 0.029(5) 0.095(9) -0.029(6) 0.002(7) 0.003(5) C4A 0.106(9) 0.033(5) 0.080(8) -0.004(6) 0.014(7) 0.002(6) C5A 0.057(7) 0.059(7) 0.096(9) -0.019(6) 0.012(6) -0.006(5) C6A 0.057(6) 0.032(5) 0.069(7) 0.003(5) 0.012(5) -0.004(4) C7A 0.118(10) 0.043(6) 0.108(10) -0.025(7) -0.006(8) 0.016(7) C8A 0.30(2) 0.120(13) 0.24(2) -0.090(13) -0.155(18) 0.134(15) C9A 0.71(5) 0.180(18) 0.21(2) 0.076(16) 0.30(3) 0.26(3) C11A 0.111(10) 0.037(6) 0.120(10) -0.012(6) 0.039(8) 0.003(6) C12A 0.052(6) 0.038(5) 0.062(7) 0.003(5) 0.020(5) 0.001(5) O2A 0.068(4) 0.036(3) 0.062(4) -0.004(3) 0.000(3) 0.004(3) N1A 0.071(6) 0.052(5) 0.095(7) 0.008(5) 0.016(5) -0.007(5) C13A 0.148(13) 0.054(8) 0.155(14) 0.020(8) 0.049(11) 0.021(8) C14A 0.24(2) 0.109(12) 0.185(17) -0.080(12) 0.128(15) -0.047(12) C15A 0.150(13) 0.067(8) 0.114(11) 0.015(8) 0.042(10) -0.004(8) C16A 0.187(18) 0.147(15) 0.21(2) 0.003(14) -0.042(15) -0.075(13) C20A 0.103(9) 0.051(6) 0.075(8) 0.000(6) 0.003(7) -0.011(6) O1B 0.055(4) 0.044(3) 0.052(4) 0.000(3) -0.010(3) 0.005(3) C1B 0.058(6) 0.050(6) 0.039(6) 0.001(5) 0.004(5) 0.008(5) C2B 0.062(6) 0.050(6) 0.038(6) 0.011(4) -0.021(5) 0.010(5) C3B 0.094(9) 0.035(5) 0.070(7) 0.000(5) 0.006(7) 0.001(6) C4B 0.062(7) 0.068(7) 0.071(8) -0.007(6) -0.002(6) 0.001(6) C5B 0.072(8) 0.054(6) 0.069(7) -0.012(5) -0.011(6) 0.017(6) C6B 0.065(7) 0.038(5) 0.060(7) 0.002(5) 0.013(5) 0.004(5) C7B 0.077(9) 0.100(10) 0.118(12) 0.007(9) 0.002(8) 0.018(8) C8B 0.069(10) 0.25(2) 0.29(3) -0.095(19) 0.013(13) -0.021(12) C9B 0.149(15) 0.187(16) 0.108(13) -0.019(12) -0.006(11) 0.051(12) C10B 0.097(12) 0.135(15) 0.37(3) 0.036(17) 0.059(15) 0.058(11) C11B 0.076(8) 0.065(6) 0.061(7) 0.000(6) 0.014(6) 0.003(6) C12B 0.107(12) 0.129(11) 0.065(9) 0.004(8) 0.027(9) -0.008(9) O2B 0.101(8) 0.322(17) 0.113(8) 0.058(10) -0.007(7) -0.083(9) N1B 0.128(10) 0.105(8) 0.139(12) 0.002(8) 0.054(10) -0.056(7) C13B 0.202(17) 0.081(10) 0.090(10) 0.018(8) -0.009(11) -0.004(10) C14B 0.29(3) 0.130(16) 0.199(19) 0.066(14) 0.008(18) 0.005(17) C15B 0.20(2) 0.29(3) 0.20(2) 0.149(19) 0.054(18) -0.02(2) C20B 0.079(7) 0.039(5) 0.057(6) -0.016(5) -0.031(5) 0.018(5) O1C 0.070(4) 0.049(4) 0.058(4) -0.006(3) -0.014(3) 0.001(3) C1C 0.071(6) 0.034(4) 0.044(5) 0.012(5) 0.004(5) -0.014(5) C2C 0.048(6) 0.057(6) 0.057(7) -0.006(5) 0.001(5) 0.005(5) C3C 0.066(7) 0.040(5) 0.087(8) -0.009(6) -0.008(6) 0.018(5) C4C 0.075(7) 0.044(6) 0.066(7) 0.002(5) -0.009(6) 0.001(5) C5C 0.038(5) 0.029(5) 0.120(9) -0.030(5) -0.012(6) -0.007(4) C7C 0.090(8) 0.058(7) 0.073(8) 0.007(5) 0.030(7) 0.004(6) C8C 0.244(18) 0.057(7) 0.144(13) -0.002(8) 0.127(12) -0.023(9) C9C 0.130(12) 0.110(11) 0.131(12) 0.013(9) 0.039(10) 0.031(10) C10C 0.120(11) 0.175(14) 0.062(8) -0.050(9) -0.002(8) -0.019(10) C11C 0.083(7) 0.085(7) 0.027(5) -0.009(5) -0.020(5) -0.030(6) C12C 0.089(8) 0.030(5) 0.050(6) -0.011(4) -0.012(6) -0.012(5) O2C 0.087(5) 0.034(3) 0.056(4) 0.000(3) -0.011(4) 0.003(3) N1C 0.053(5) 0.070(5) 0.070(6) 0.006(5) 0.007(4) 0.000(5) C13C 0.060(8) 0.104(9) 0.120(10) 0.024(8) -0.007(7) 0.034(7) C14C 0.104(10) 0.175(15) 0.116(11) 0.045(10) -0.059(9) -0.059(10) C15C 0.057(8) 0.234(17) 0.084(9) 0.090(10) 0.017(7) -0.009(9) C20C 0.043(5) 0.070(6) 0.035(5) -0.001(5) -0.004(4) 0.010(5) O1D 0.051(4) 0.031(3) 0.051(4) -0.007(3) -0.003(3) 0.006(3) C1D 0.050(6) 0.026(4) 0.056(6) -0.003(4) -0.003(5) -0.011(4) C2D 0.062(6) 0.042(5) 0.057(6) 0.005(5) -0.016(5) 0.011(5) C3D 0.080(8) 0.033(5) 0.069(7) -0.007(5) -0.020(6) -0.011(5) C4D 0.072(7) 0.056(6) 0.053(6) -0.001(5) -0.020(5) -0.009(5) C5D 0.047(6) 0.047(5) 0.072(7) 0.007(5) -0.018(5) -0.001(5) C6D 0.050(6) 0.038(5) 0.052(6) 0.010(4) 0.005(5) 0.014(4) C7D 0.064(7) 0.074(7) 0.086(8) 0.007(6) -0.036(7) 0.004(6) C8D 0.135(13) 0.185(16) 0.175(16) 0.083(13) -0.080(12) -0.074(12) C9D 0.146(13) 0.051(8) 0.260(19) -0.049(10) -0.038(13) -0.011(8) C10D 0.070(10) 0.25(2) 0.24(2) -0.120(18) -0.005(12) -0.025(12) C11D 0.056(6) 0.045(5) 0.066(7) -0.011(5) 0.005(5) 0.010(5) C12D 0.057(7) 0.043(6) 0.058(6) 0.005(5) -0.006(5) -0.003(5) O2D 0.060(5) 0.054(4) 0.146(7) -0.020(5) 0.025(5) -0.014(3) N1D 0.058(6) 0.063(6) 0.127(8) -0.020(6) 0.025(6) 0.006(5) C13D 0.080(10) 0.082(9) 0.174(15) -0.008(9) 0.039(10) 0.020(8) C14D 0.150(17) 0.21(2) 0.28(3) 0.023(19) -0.113(18) -0.042(15) C15D 0.132(11) 0.053(7) 0.132(12) -0.037(7) 0.038(9) 0.009(7) C16D 0.214(17) 0.120(11) 0.067(9) -0.052(8) 0.004(10) 0.015(11) C20D 0.064(6) 0.039(5) 0.053(6) 0.009(5) -0.007(5) 0.009(4) O1E 0.052(4) 0.045(3) 0.051(4) 0.015(3) -0.012(3) 0.003(3) C1E 0.073(7) 0.041(6) 0.033(6) 0.016(4) 0.005(5) 0.004(5) C2E 0.058(6) 0.044(5) 0.054(6) 0.020(5) 0.006(5) 0.009(5) C3E 0.087(9) 0.062(7) 0.078(8) 0.023(6) 0.008(7) -0.004(6) C4E 0.078(8) 0.066(8) 0.110(10) 0.026(7) 0.041(7) -0.002(6) C5E 0.071(7) 0.043(6) 0.071(7) -0.002(5) 0.027(6) -0.014(5) C6E 0.072(7) 0.041(5) 0.055(6) 0.020(5) -0.001(5) 0.013(5) C7E 0.113(12) 0.110(11) 0.176(15) 0.038(11) 0.062(11) 0.010(9) C8E 0.106(11) 0.141(13) 0.177(15) -0.032(11) 0.098(10) -0.010(9) C9E 0.176(17) 0.39(3) 0.27(2) -0.22(2) 0.090(16) -0.21(2) C11E 0.052(6) 0.060(6) 0.070(7) -0.004(5) -0.026(5) 0.002(5) C12E 0.076(7) 0.034(5) 0.079(8) 0.005(5) -0.033(6) 0.010(5) O2E 0.058(4) 0.052(4) 0.103(6) 0.018(4) -0.017(4) -0.008(3) N1E 0.128(9) 0.052(5) 0.154(9) 0.036(6) -0.085(8) -0.004(6) C13E 0.113(11) 0.075(9) 0.174(15) 0.051(10) -0.052(11) 0.022(8) C14E 0.30(3) 0.140(14) 0.109(13) 0.035(12) -0.035(15) -0.001(15) C15E 0.207(19) 0.100(12) 0.30(3) 0.039(15) -0.073(18) -0.056(13) C20E 0.116(9) 0.035(6) 0.066(7) 0.014(5) -0.001(6) -0.007(5) O1F 0.051(4) 0.040(3) 0.059(4) -0.002(3) -0.003(3) -0.002(3) C1F 0.061(7) 0.049(6) 0.048(6) -0.012(5) 0.006(5) -0.006(5) C2F 0.085(8) 0.031(5) 0.052(6) 0.007(4) 0.003(6) 0.004(5) C3F 0.066(7) 0.053(6) 0.073(8) -0.006(5) 0.015(6) 0.010(5) C4F 0.060(7) 0.096(8) 0.067(8) -0.013(6) 0.003(6) 0.002(6) C5F 0.074(7) 0.047(6) 0.062(7) -0.018(5) 0.011(6) 0.020(5) C6F 0.071(7) 0.039(5) 0.034(5) -0.002(4) 0.008(5) -0.003(5) C7F 0.065(8) 0.092(8) 0.088(9) -0.004(7) 0.015(7) 0.018(6) C8F 0.118(12) 0.216(18) 0.117(13) 0.021(12) -0.001(10) 0.076(12) C9F 0.115(12) 0.220(18) 0.27(2) 0.159(17) 0.109(13) 0.023(12) C10F 0.141(15) 0.23(2) 0.26(2) -0.14(2) 0.044(15) 0.039(15) C11F 0.049(6) 0.077(7) 0.042(6) 0.006(5) -0.018(5) -0.006(5) C12F 0.059(7) 0.058(6) 0.058(7) 0.006(5) -0.026(6) 0.004(5) O2F 0.063(4) 0.041(3) 0.072(5) 0.003(3) -0.013(4) -0.004(3) N1F 0.068(6) 0.090(7) 0.083(7) 0.003(5) -0.038(5) 0.007(5) C13F 0.074(8) 0.117(11) 0.109(10) -0.016(8) 0.032(8) -0.041(8) C14F 0.111(12) 0.154(14) 0.156(14) -0.021(11) 0.076(10) 0.034(10) C16F 0.29(2) 0.162(16) 0.197(18) 0.049(14) 0.102(17) 0.073(15) C20F 0.066(7) 0.074(7) 0.065(7) 0.021(6) -0.004(6) 0.013(6) C1P 0.100(9) 0.047(6) 0.049(6) -0.002(5) -0.010(6) -0.025(6) C2P 0.089(8) 0.045(7) 0.096(9) -0.003(6) -0.040(7) -0.019(6) C3P 0.151(11) 0.023(5) 0.086(8) 0.008(5) -0.050(8) 0.002(6) C4P 0.193(14) 0.029(6) 0.038(6) 0.003(5) -0.022(7) 0.002(7) C5P 0.180(14) 0.051(7) 0.072(8) -0.014(6) -0.021(8) 0.016(8) C6P 0.127(11) 0.040(6) 0.068(8) 0.003(5) -0.022(7) -0.016(6) N1P 0.138(12) 0.047(7) 0.128(11) -0.026(7) 0.024(10) -0.035(8) O1P 0.148(9) 0.062(6) 0.151(9) 0.011(6) -0.048(7) -0.012(6) O2P 0.105(7) 0.079(6) 0.183(10) -0.025(6) -0.012(7) -0.009(5) N2P 0.152(11) 0.065(7) 0.077(8) 0.007(6) -0.042(7) 0.008(7) O3P 0.239(12) 0.037(4) 0.135(8) -0.004(5) -0.096(8) 0.000(6) O4P 0.221(12) 0.053(5) 0.184(10) 0.006(6) -0.073(9) 0.045(7) N3P 0.175(14) 0.087(9) 0.120(10) 0.001(8) -0.072(9) 0.013(9) O5P 0.159(10) 0.099(7) 0.152(9) -0.018(6) -0.075(8) -0.009(7) O6P 0.216(12) 0.040(5) 0.43(2) 0.021(9) -0.146(13) -0.023(7) O7P 0.142(7) 0.026(4) 0.118(7) -0.007(4) -0.017(5) 0.002(4) C1R 0.110(13) 0.142(15) 0.072(10) -0.022(10) 0.009(9) -0.043(12) C2R 0.106(12) 0.127(13) 0.080(10) -0.004(9) -0.009(9) 0.009(11) C3R 0.081(10) 0.184(16) 0.103(11) -0.002(10) 0.008(9) -0.050(11) C4R 0.072(10) 0.155(15) 0.178(16) 0.065(12) 0.020(10) -0.028(10) C5R 0.157(16) 0.137(14) 0.157(15) 0.067(12) 0.054(12) -0.043(12) C6R 0.119(14) 0.126(14) 0.130(14) -0.010(11) 0.018(11) 0.021(12) N1R 0.122(15) 0.27(3) 0.181(15) 0.075(18) -0.025(12) -0.090(18) O1R 0.226(17) 0.102(10) 0.52(3) 0.031(14) -0.127(17) -0.038(10) O2R 0.192(15) 0.200(16) 0.300(19) 0.048(14) 0.046(14) 0.011(12) N3R 0.35(3) 0.19(2) 0.35(3) 0.10(2) 0.21(3) 0.19(2) O5R 0.31(2) 0.25(2) 0.27(2) -0.007(17) -0.019(18) -0.087(18) O6R 0.48(4) 0.156(14) 0.49(3) 0.098(18) 0.15(3) 0.135(18) O7R 0.196(12) 0.151(10) 0.188(12) -0.035(9) 0.073(10) -0.068(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sr1 O2C 2.439(7) . ? Sr1 O2D 2.485(7) . ? Sr1 O2A 2.503(6) . ? Sr1 O2E 2.538(6) . ? Sr1 O2F 2.573(6) . ? Sr1 O1F 2.626(6) . ? Sr1 O1D 2.703(5) . ? Sr1 O1E 2.735(5) . ? Sr1 C12F 3.354(10) . ? Sr1 C12D 3.424(10) . ? O1A C1A 1.418(10) . ? O1A C11A 1.401(11) . ? C1A C6A 1.352(12) . ? C1A C2A 1.426(12) . ? C2A C3A 1.377(12) . ? C2A C20A 1.513(12) . ? C3A C4A 1.352(13) . ? C3A H3A 0.9600 . ? C4A C5A 1.375(13) . ? C4A C7A 1.568(13) . ? C5A C6A 1.435(12) . ? C5A H5A 0.9600 . ? C6A C20F 1.531(11) . ? C7A C10A 1.481(19) . ? C7A C9A 1.388(19) . ? C7A C8A 1.462(16) . ? C8A H8A1 0.9601 . ? C8A H8A2 0.9601 . ? C8A H8A3 0.9601 . ? C9A H9A1 0.9599 . ? C9A H9A2 0.9599 . ? C9A H9A3 0.9599 . ? C10A H10A 0.9613 . ? C10A H10B 0.9614 . ? C10A H10C 0.9615 . ? C11A C12A 1.503(12) . ? C11A H11A 0.9600 . ? C11A H11B 0.9600 . ? C12A O2A 1.255(9) . ? C12A N1A 1.295(10) . ? N1A C13A 1.511(13) . ? N1A C15A 1.525(12) . ? C13A C14A 1.522(18) . ? C13A H13A 0.9600 . ? C13A H13B 0.9600 . ? C14A H14A 0.9616 . ? C14A H14B 0.9615 . ? C14A H14C 0.9616 . ? C15A C16A 1.457(16) . ? C15A H15A 0.9600 . ? C15A H15B 0.9600 . ? C16A H16A 0.9600 . ? C16A H16B 0.9600 . ? C16A H16C 0.9600 . ? C20A C6B 1.538(12) . ? C20A H20A 0.9600 . ? C20A H20B 0.9600 . ? O1B C1B 1.395(10) . ? O1B C11B 1.422(10) . ? C1B C2B 1.383(11) . ? C1B C6B 1.399(11) . ? C2B C3B 1.373(12) . ? C2B C20B 1.586(11) . ? C3B C4B 1.437(12) . ? C3B H3B 0.9600 . ? C4B C5B 1.332(12) . ? C4B C7B 1.490(14) . ? C5B C6B 1.362(12) . ? C5B H5B 0.9600 . ? C7B C9B 1.504(16) . ? C7B C8B 1.519(17) . ? C7B C10B 1.579(17) . ? C8B H8B1 0.9626 . ? C8B H8B2 0.9625 . ? C8B H8B3 0.9624 . ? C9B H9B1 0.9601 . ? C9B H9B2 0.9602 . ? C9B H9B3 0.9602 . ? C10B H10D 0.9610 . ? C10B H10E 0.9611 . ? C10B H10F 0.9611 . ? C11B C12B 1.467(15) . ? C11B H11C 0.9600 . ? C11B H11D 0.9600 . ? C12B O2B 1.275(14) . ? C12B N1B 1.329(15) . ? N1B C15B 1.519(9) . ? N1B C13B 1.523(16) . ? C13B C14B 1.466(18) . ? C13B H13C 0.9600 . ? C13B H13D 0.9600 . ? C14B H14D 0.9601 . ? C14B H14E 0.9601 . ? C14B H14F 0.9601 . ? C15B C16B 1.487(10) . ? C15B H15C 0.9600 . ? C15B H15D 0.9600 . ? C16B H16D 0.9599 . ? C16B H16E 0.9599 . ? C16B H16F 0.9599(11) . ? C20B C6C 1.554(11) . ? C20B H20C 0.9600 . ? C20B H20D 0.9600 . ? O1C C1C 1.372(9) . ? O1C C11C 1.478(9) . ? C1C C6C 1.385(8) . ? C1C C2C 1.392(8) . ? C2C C3C 1.386(8) . ? C2C C20C 1.522(11) . ? C3C C4C 1.405(8) . ? C3C H3C 0.9600 . ? C4C C5C 1.394(8) . ? C4C C7C 1.572(13) . ? C5C C6C 1.329(8) . ? C5C H5C 0.9600 . ? C7C C10C 1.554(14) . ? C7C C8C 1.529(13) . ? C7C C9C 1.562(14) . ? C8C H8C1 0.9601 . ? C8C H8C2 0.9601 . ? C8C H8C3 0.9601 . ? C9C H9C1 0.9599 . ? C9C H9C2 0.9599 . ? C9C H9C3 0.9599(12) . ? C10C H10G 0.9618 . ? C10C H10H 0.9618 . ? C10C H10I 0.9619 . ? C11C C12C 1.536(12) . ? C11C H11E 0.9600 . ? C11C H11F 0.9600 . ? C12C O2C 1.290(10) . ? C12C N1C 1.341(11) . ? N1C C15C 1.460(12) . ? N1C C13C 1.462(11) . ? C13C C14C 1.490(15) . ? C13C H13E 0.9600 . ? C13C H13F 0.9600 . ? C14C H14G 0.9599 . ? C14C H14H 0.9599 . ? C14C H14I 0.9599 . ? C15C C16C 1.41(3) . ? C15C C16' 1.42(3) . ? C16C C16' 1.12(3) . ? C20C C6D 1.511(11) . ? C20C H20E 0.9600 . ? C20C H20F 0.9600 . ? O1D C1D 1.395(9) . ? O1D C11D 1.461(9) . ? C1D C6D 1.364(11) . ? C1D C2D 1.372(11) . ? C2D C3D 1.411(11) . ? C2D C20D 1.553(11) . ? C3D C4D 1.379(12) . ? C3D H3D 0.9600 . ? C4D C5D 1.375(12) . ? C4D C7D 1.522(12) . ? C5D C6D 1.397(11) . ? C5D H5D 0.9600 . ? C7D C8D 1.501(15) . ? C7D C10D 1.523(17) . ? C7D C9D 1.530(14) . ? C8D H8D1 0.9599 . ? C8D H8D2 0.9599 . ? C8D H8D3 0.9599 . ? C9D H9D1 0.9647 . ? C9D H9D2 0.9648 . ? C9D H9D3 0.9646 . ? C10D H10J 0.9600 . ? C10D H10K 0.9600 . ? C10D H10L 0.9600 . ? C11D C12D 1.501(11) . ? C11D H11G 0.9600 . ? C11D H11H 0.9600 . ? C12D O2D 1.267(10) . ? C12D N1D 1.333(11) . ? N1D C13D 1.448(13) . ? N1D C15D 1.509(12) . ? C13D C14D 1.502(18) . ? C13D H13G 0.9600 . ? C13D H13H 0.9600 . ? C14D H14J 0.9605 . ? C14D H14K 0.9604 . ? C14D H14L 0.9605 . ? C15D C16D 1.548(15) . ? C15D H15E 0.9600 . ? C15D H15F 0.9600 . ? C16D H16G 0.9642 . ? C16D H16H 0.9641 . ? C16D H16I 0.9640 . ? C20D C6E 1.514(12) . ? C20D H20G 0.9600 . ? C20D H20H 0.9600 . ? O1E C1E 1.414(10) . ? O1E C11E 1.413(9) . ? C1E C2E 1.307(11) . ? C1E C6E 1.420(12) . ? C2E C3E 1.417(12) . ? C2E C20E 1.569(12) . ? C3E C4E 1.457(14) . ? C3E H3E 0.9600 . ? C4E C5E 1.345(13) . ? C4E C7E 1.576(15) . ? C5E C6E 1.409(12) . ? C5E H5E 0.9600 . ? C7E C9E 1.451(19) . ? C7E C8E 1.576(17) . ? C7E C10E 1.56(2) . ? C8E H8E1 0.9618 . ? C8E H8E2 0.9620 . ? C8E H8E3 0.9620 . ? C9E H9E1 0.9604 . ? C9E H9E2 0.9604 . ? C9E H9E3 0.9604 . ? C10E H10M 0.9607 . ? C10E H10N 0.9607 . ? C10E H10O 0.9607 . ? C11E C12E 1.488(12) . ? C11E H11I 0.9600 . ? C11E H11J 0.9600 . ? C12E O2E 1.257(10) . ? C12E N1E 1.310(11) . ? N1E C13E 1.497(8) . ? N1E C15E 1.511(9) . ? C13E C14E 1.486(9) . ? C13E H13I 0.9600 . ? C13E H13J 0.9600 . ? C14E H14M 0.9599 . ? C14E H14N 0.9599 . ? C14E H14O 0.9599 . ? C15E C16E 1.472(10) . ? C15E H15G 0.9600 . ? C15E H15H 0.9600 . ? C16E H16J 0.9614 . ? C16E H16K 0.9612 . ? C16E H16L 0.9612 . ? C20E C6F 1.522(11) . ? C20E H20I 0.9600 . ? C20E H20J 0.9600 . ? O1F C1F 1.375(10) . ? O1F C11F 1.458(9) . ? C1F C6F 1.365(11) . ? C1F C2F 1.458(11) . ? C2F C3F 1.349(12) . ? C2F C20F 1.483(12) . ? C3F C4F 1.426(13) . ? C3F H3F 0.9600 . ? C4F C5F 1.429(13) . ? C4F C7F 1.525(13) . ? C5F C6F 1.392(11) . ? C5F H5F 0.9600 . ? C7F C8F 1.526(15) . ? C7F C9F 1.564(15) . ? C7F C10F 1.564(17) . ? C8F H8F1 0.9603 . ? C8F H8F2 0.9603 . ? C8F H8F3 0.9603 . ? C9F H9F1 0.9758 . ? C9F H9F2 0.9745 . ? C9F H9F3 0.9749 . ? C10F H10P 0.9603 . ? C10F H10Q 0.9603 . ? C10F H10R 0.9602 . ? C11F C12F 1.499(12) . ? C11F H11K 0.9600 . ? C11F H11L 0.9600 . ? C12F O2F 1.261(10) . ? C12F N1F 1.308(11) . ? N1F C13F 1.509(8) . ? N1F C15F 1.544(9) . ? C13F C14F 1.506(9) . ? C13F H13K 0.9600 . ? C13F H13L 0.9600 . ? C14F H14P 0.9607 . ? C14F H14Q 0.9606 . ? C14F H14R 0.9607 . ? C15F C16F 1.466(9) . ? C15F H15I 0.9600 . ? C15F H15J 0.9600 . ? C16F H16M 0.9600 . ? C16F H16N 0.9600 . ? C16F H16O 0.9600 . ? C20F H20K 0.9600 . ? C20F H20L 0.9600 . ? C1P O7P 1.244(11) . ? C1P C6P 1.435(14) . ? C1P C2P 1.438(12) . ? C2P C3P 1.356(13) . ? C2P N1P 1.432(15) . ? C3P C4P 1.384(15) . ? C4P C5P 1.411(15) . ? C4P N2P 1.484(13) . ? C5P C6P 1.422(13) . ? C6P N3P 1.509(15) . ? N1P O1P 1.206(13) . ? N1P O2P 1.252(12) . ? N2P O3P 1.209(12) . ? N2P O4P 1.196(12) . ? N3P O6P 1.172(12) . ? N3P O5P 1.162(12) . ? C1R O7R 1.246(14) . ? C1R C6R 1.354(18) . ? C1R C2R 1.492(19) . ? C2R C3R 1.440(18) . ? C2R N1R 1.54(2) . ? C3R C4R 1.406(18) . ? C4R C5R 1.405(19) . ? C4R N2R 1.54(3) . ? C5R C6R 1.306(18) . ? C6R N3R 1.60(2) . ? N1R O2R 1.215(18) . ? N1R O1R 1.17(2) . ? N2R O3R 1.12(3) . ? N2R O4R 1.18(3) . ? N3R O5R 1.30(3) . ? N3R O6R 1.26(3) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S C7S 1.4989(14) . ? C2S C3S 1.3900 . ? C3S C4S 1.3900 . ? C4S C5S 1.3900 . ? C5S C6S 1.3900 . ? 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 O2C Sr1 O2D 130.2(2) . . ? O2C Sr1 O2A 81.66(19) . . ? O2D Sr1 O2A 85.5(2) . . ? O2C Sr1 O2E 138.3(2) . . ? O2D Sr1 O2E 75.8(2) . . ? O2A Sr1 O2E 138.2(2) . . ? O2C Sr1 O2F 127.50(18) . . ? O2D Sr1 O2F 93.0(2) . . ? O2A Sr1 O2F 72.62(19) . . ? O2E Sr1 O2F 71.46(19) . . ? O2C Sr1 O1F 87.13(18) . . ? O2D Sr1 O1F 142.4(2) . . ? O2A Sr1 O1F 107.89(17) . . ? O2E Sr1 O1F 71.1(2) . . ? O2F Sr1 O1F 60.08(19) . . ? O2C Sr1 O1D 75.98(17) . . ? O2D Sr1 O1D 60.15(18) . . ? O2A Sr1 O1D 102.22(17) . . ? O2E Sr1 O1D 100.16(18) . . ? O2F Sr1 O1D 153.15(18) . . ? O1F Sr1 O1D 142.79(17) . . ? O2C Sr1 O1E 81.98(18) . . ? O2D Sr1 O1E 100.5(2) . . ? O2A Sr1 O1E 162.49(18) . . ? O2E Sr1 O1E 59.26(18) . . ? O2F Sr1 O1E 123.00(18) . . ? O1F Sr1 O1E 77.44(17) . . ? O1D Sr1 O1E 67.63(16) . . ? O2C Sr1 C12F 125.9(2) . . ? O2D Sr1 C12F 102.0(2) . . ? O2A Sr1 C12F 90.6(2) . . ? O2E Sr1 C12F 58.4(2) . . ? O2F Sr1 C12F 19.4(2) . . ? O1F Sr1 C12F 44.8(2) . . ? O1D Sr1 C12F 156.50(19) . . ? O1E Sr1 C12F 104.1(2) . . ? O2C Sr1 C12D 116.9(2) . . ? O2D Sr1 C12D 16.8(2) . . ? O2A Sr1 C12D 93.01(19) . . ? O2E Sr1 C12D 79.6(2) . . ? O2F Sr1 C12D 109.6(2) . . ? O1F Sr1 C12D 150.59(19) . . ? O1D Sr1 C12D 43.69(19) . . ? O1E Sr1 C12D 88.84(19) . . ? C12F Sr1 C12D 116.9(2) . . ? C1A O1A C11A 111.6(7) . . ? C6A C1A O1A 118.1(9) . . ? C6A C1A C2A 123.7(9) . . ? O1A C1A C2A 118.2(9) . . ? C3A C2A C1A 115.2(9) . . ? C3A C2A C20A 121.5(9) . . ? C1A C2A C20A 123.2(9) . . ? C2A C3A C4A 125.9(10) . . ? C2A C3A H3A 117.1(6) . . ? C4A C3A H3A 117.0(6) . . ? C3A C4A C5A 115.8(10) . . ? C3A C4A C7A 124.1(10) . . ? C5A C4A C7A 120.0(11) . . ? C4A C5A C6A 123.8(10) . . ? C4A C5A H5A 118.1(6) . . ? C6A C5A H5A 118.1(6) . . ? C1A C6A C5A 115.3(9) . . ? C1A C6A C20F 124.1(9) . . ? C5A C6A C20F 120.4(9) . . ? C10A C7A C9A 105.6(16) . . ? C10A C7A C8A 112.6(13) . . ? C9A C7A C8A 109.4(16) . . ? C10A C7A C4A 106.9(12) . . ? C9A C7A C4A 112.1(11) . . ? C8A C7A C4A 110.2(11) . . ? C7A C8A H8A1 109.4(8) . . ? C7A C8A H8A2 109.5(8) . . ? H8A1 C8A H8A2 109.5 . . ? C7A C8A H8A3 109.6(11) . . ? H8A1 C8A H8A3 109.46(6) . . ? H8A2 C8A H8A3 109.5 . . ? C7A C9A H9A1 108.5(12) . . ? C7A C9A H9A2 110.5(13) . . ? H9A1 C9A H9A2 109.47(16) . . ? C7A C9A H9A3 109.4(8) . . ? H9A1 C9A H9A3 109.47(9) . . ? H9A2 C9A H9A3 109.47(8) . . ? C7A C10A H10A 109.0(10) . . ? C7A C10A H10B 109.7(9) . . ? H10A C10A H10B 109.36(7) . . ? C7A C10A H10C 110.2(9) . . ? H10A C10A H10C 109.26(8) . . ? H10B C10A H10C 109.3 . . ? O1A C11A C12A 111.1(8) . . ? O1A C11A H11A 109.3(6) . . ? C12A C11A H11A 109.3(6) . . ? O1A C11A H11B 109.6(5) . . ? C12A C11A H11B 109.5(6) . . ? H11A C11A H11B 108.0 . . ? O2A C12A N1A 120.8(8) . . ? O2A C12A C11A 120.2(8) . . ? N1A C12A C11A 119.0(9) . . ? C12A O2A Sr1 141.4(6) . . ? C12A N1A C13A 120.7(9) . . ? C12A N1A C15A 124.1(9) . . ? C13A N1A C15A 114.6(9) . . ? C14A C13A N1A 109.9(12) . . ? C14A C13A H13A 109.4(8) . . ? N1A C13A H13A 109.5(6) . . ? C14A C13A H13B 109.9(8) . . ? N1A C13A H13B 109.9(6) . . ? H13A C13A H13B 108.1 . . ? C13A C14A H14A 109.9(8) . . ? C13A C14A H14B 109.4(7) . . ? H14A C14A H14B 109.3 . . ? C13A C14A H14C 109.6(8) . . ? H14A C14A H14C 109.3 . . ? H14B C14A H14C 109.3 . . ? C16A C15A N1A 108.0(11) . . ? C16A C15A H15A 110.2(9) . . ? N1A C15A H15A 110.1(6) . . ? C16A C15A H15B 110.1(9) . . ? N1A C15A H15B 110.0(6) . . ? H15A C15A H15B 108.3 . . ? C15A C16A H16A 109.1(8) . . ? C15A C16A H16B 109.6(10) . . ? H16A C16A H16B 109.5 . . ? C15A C16A H16C 109.7(9) . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C2A C20A C6B 110.1(8) . . ? C2A C20A H20A 109.6(5) . . ? C6B C20A H20A 109.6(5) . . ? C2A C20A H20B 109.6(6) . . ? C6B C20A H20B 109.8(5) . . ? H20A C20A H20B 108.1 . . ? C1B O1B C11B 112.8(7) . . ? C2B C1B C6B 119.8(9) . . ? C2B C1B O1B 121.5(8) . . ? C6B C1B O1B 118.1(8) . . ? C3B C2B C1B 120.9(9) . . ? C3B C2B C20B 115.5(8) . . ? C1B C2B C20B 123.3(9) . . ? C2B C3B C4B 119.4(10) . . ? C2B C3B H3B 120.2(6) . . ? C4B C3B H3B 120.4(6) . . ? C5B C4B C3B 116.1(10) . . ? C5B C4B C7B 125.2(11) . . ? C3B C4B C7B 118.6(11) . . ? C4B C5B C6B 126.9(10) . . ? C4B C5B H5B 116.7(6) . . ? C6B C5B H5B 116.5(6) . . ? C5B C6B C1B 116.4(9) . . ? C5B C6B C20A 123.8(9) . . ? C1B C6B C20A 119.4(9) . . ? C9B C7B C4B 111.7(11) . . ? C9B C7B C8B 107.4(13) . . ? C4B C7B C8B 117.1(12) . . ? C9B C7B C10B 105.8(13) . . ? C4B C7B C10B 107.8(11) . . ? C8B C7B C10B 106.3(12) . . ? C7B C8B H8B1 110.2(9) . . ? C7B C8B H8B2 109.6(8) . . ? H8B1 C8B H8B2 109.2 . . ? C7B C8B H8B3 109.4(10) . . ? H8B1 C8B H8B3 109.27(6) . . ? H8B2 C8B H8B3 109.2 . . ? C7B C9B H9B1 109.4(8) . . ? C7B C9B H9B2 109.6(9) . . ? H9B1 C9B H9B2 109.4 . . ? C7B C9B H9B3 109.5(8) . . ? H9B1 C9B H9B3 109.4 . . ? H9B2 C9B H9B3 109.5 . . ? C7B C10B H10D 109.2(7) . . ? C7B C10B H10E 110.0(9) . . ? H10D C10B H10E 109.33(6) . . ? C7B C10B H10F 109.6(9) . . ? H10D C10B H10F 109.4 . . ? H10E C10B H10F 109.4 . . ? O1B C11B C12B 109.6(9) . . ? O1B C11B H11C 109.8(5) . . ? C12B C11B H11C 109.8(6) . . ? O1B C11B H11D 109.7(5) . . ? C12B C11B H11D 109.8(7) . . ? H11C C11B H11D 108.2 . . ? O2B C12B N1B 119.7(14) . . ? O2B C12B C11B 119.4(12) . . ? N1B C12B C11B 121.0(13) . . ? C12B N1B C15B 122.9(14) . . ? C12B N1B C13B 120.6(12) . . ? C15B N1B C13B 116.5(13) . . ? C14B C13B N1B 106.7(13) . . ? C14B C13B H13C 110.4(11) . . ? N1B C13B H13C 111.0(7) . . ? C14B C13B H13D 110.3(10) . . ? N1B C13B H13D 109.8(7) . . ? H13C C13B H13D 108.7 . . ? C13B C14B H14D 109.8(10) . . ? C13B C14B H14E 109.1(10) . . ? H14D C14B H14E 109.5 . . ? C13B C14B H14F 109.5(10) . . ? H14D C14B H14F 109.4 . . ? H14E C14B H14F 109.4 . . ? N1B C15B C16B 111.3(10) . . ? N1B C15B H15C 109.8(8) . . ? C16B C15B H15C 110.7(13) . . ? N1B C15B H15D 109.0(9) . . ? C16B C15B H15D 108.0(13) . . ? H15C C15B H15D 108.0 . . ? C15B C16B H16D 107.9(14) . . ? C15B C16B H16E 110.0(9) . . ? H16D C16B H16E 109.47(11) . . ? C15B C16B H16F 110.5(12) . . ? H16D C16B H16F 109.5(2) . . ? H16E C16B H16F 109.47(5) . . ? C2B C20B C6C 119.7(7) . . ? C2B C20B H20C 107.3(5) . . ? C6C C20B H20C 107.4(5) . . ? C2B C20B H20D 107.4(4) . . ? C6C C20B H20D 107.5(5) . . ? H20C C20B H20D 106.9 . . ? C1C O1C C11C 113.7(7) . . ? O1C C1C C6C 117.8(8) . . ? O1C C1C C2C 120.8(7) . . ? C6C C1C C2C 120.7(8) . . ? C3C C2C C1C 117.1(8) . . ? C3C C2C C20C 118.3(7) . . ? C1C C2C C20C 124.6(8) . . ? C2C C3C C4C 123.4(8) . . ? C2C C3C H3C 118.3(5) . . ? C4C C3C H3C 118.3(5) . . ? C5C C4C C3C 114.7(9) . . ? C5C C4C C7C 121.7(8) . . ? C3C C4C C7C 123.5(8) . . ? C6C C5C C4C 124.1(9) . . ? C6C C5C H5C 117.9(5) . . ? C4C C5C H5C 118.0(6) . . ? C5C C6C C1C 119.6(9) . . ? C5C C6C C20B 118.5(7) . . ? C1C C6C C20B 121.9(8) . . ? C10C C7C C8C 111.0(11) . . ? C10C C7C C4C 109.5(9) . . ? C8C C7C C4C 109.2(8) . . ? C10C C7C C9C 107.3(10) . . ? C8C C7C C9C 109.0(10) . . ? C4C C7C C9C 110.9(9) . . ? C7C C8C H8C1 109.5(8) . . ? C7C C8C H8C2 109.6(7) . . ? H8C1 C8C H8C2 109.5 . . ? C7C C8C H8C3 109.4(6) . . ? H8C1 C8C H8C3 109.5 . . ? H8C2 C8C H8C3 109.5 . . ? C7C C9C H9C1 109.5(6) . . ? C7C C9C H9C2 109.6(7) . . ? H9C1 C9C H9C2 109.5 . . ? C7C C9C H9C3 109.4(6) . . ? H9C1 C9C H9C3 109.5 . . ? H9C2 C9C H9C3 109.5 . . ? C7C C10C H10G 109.6(6) . . ? C7C C10C H10H 109.6(6) . . ? H10G C10C H10H 109.3 . . ? C7C C10C H10I 109.8(6) . . ? H10G C10C H10I 109.3 . . ? H10H C10C H10I 109.3 . . ? O1C C11C C12C 106.0(7) . . ? O1C C11C H11E 110.6(5) . . ? C12C C11C H11E 110.6(6) . . ? O1C C11C H11F 110.4(5) . . ? C12C C11C H11F 110.5(5) . . ? H11E C11C H11F 108.7 . . ? O2C C12C N1C 123.5(9) . . ? O2C C12C C11C 114.5(9) . . ? N1C C12C C11C 121.9(9) . . ? C12C O2C Sr1 151.5(6) . . ? C12C N1C C15C 115.0(8) . . ? C12C N1C C13C 120.9(9) . . ? C15C N1C C13C 124.1(9) . . ? C14C C13C N1C 117.7(10) . . ? C14C C13C H13E 107.8(7) . . ? N1C C13C H13E 107.8(6) . . ? C14C C13C H13F 107.9(7) . . ? N1C C13C H13F 108.0(6) . . ? H13E C13C H13F 107.1 . . ? C13C C14C H14G 109.6(7) . . ? C13C C14C H14H 109.6(7) . . ? H14G C14C H14H 109.5 . . ? C13C C14C H14I 109.2(7) . . ? H14G C14C H14I 109.5 . . ? H14H C14C H14I 109.5 . . ? C16C C15C C16' 46.5(13) . . ? C16C C15C N1C 119.5(15) . . ? C16' C15C N1C 120.3(15) . . ? C16' C16C C15C 67(2) . . ? C16C C16' C15C 66(2) . . ? C6D C20C C2C 119.4(7) . . ? C6D C20C H20E 107.4(5) . . ? C2C C20C H20E 107.4(5) . . ? C6D C20C H20F 107.6(4) . . ? C2C C20C H20F 107.6(4) . . ? H20E C20C H20F 107.0 . . ? C1D O1D C11D 112.0(6) . . ? C1D O1D Sr1 126.3(4) . . ? C11D O1D Sr1 120.8(4) . . ? C6D C1D C2D 121.5(8) . . ? C6D C1D O1D 118.9(8) . . ? C2D C1D O1D 119.4(8) . . ? C1D C2D C3D 118.6(8) . . ? C1D C2D C20D 121.7(8) . . ? C3D C2D C20D 119.7(8) . . ? C4D C3D C2D 121.1(9) . . ? C4D C3D H3D 119.6(6) . . ? C2D C3D H3D 119.3(5) . . ? C5D C4D C3D 118.0(9) . . ? C5D C4D C7D 123.2(9) . . ? C3D C4D C7D 118.8(9) . . ? C4D C5D C6D 121.9(9) . . ? C4D C5D H5D 119.1(5) . . ? C6D C5D H5D 119.0(5) . . ? C1D C6D C5D 118.8(8) . . ? C1D C6D C20C 117.7(8) . . ? C5D C6D C20C 123.4(8) . . ? C8D C7D C4D 112.5(10) . . ? C8D C7D C10D 102.1(11) . . ? C4D C7D C10D 111.4(10) . . ? C8D C7D C9D 109.7(11) . . ? C4D C7D C9D 111.1(9) . . ? C10D C7D C9D 109.7(12) . . ? C7D C8D H8D1 109.4(7) . . ? C7D C8D H8D2 109.2(8) . . ? H8D1 C8D H8D2 109.47(6) . . ? C7D C8D H8D3 109.9(8) . . ? H8D1 C8D H8D3 109.47(9) . . ? H8D2 C8D H8D3 109.47(7) . . ? C7D C9D H9D1 110.0(7) . . ? C7D C9D H9D2 110.1(8) . . ? H9D1 C9D H9D2 109.01(5) . . ? C7D C9D H9D3 109.7(6) . . ? H9D1 C9D H9D3 109.03(7) . . ? H9D2 C9D H9D3 108.97(9) . . ? C7D C10D H10J 109.8(8) . . ? C7D C10D H10K 109.3(8) . . ? H10J C10D H10K 109.5 . . ? C7D C10D H10L 109.3(7) . . ? H10J C10D H10L 109.47(7) . . ? H10K C10D H10L 109.47(7) . . ? O1D C11D C12D 106.7(7) . . ? O1D C11D H11G 110.4(4) . . ? C12D C11D H11G 110.3(5) . . ? O1D C11D H11H 110.4(4) . . ? C12D C11D H11H 110.4(5) . . ? H11G C11D H11H 108.6 . . ? O2D C12D N1D 119.3(9) . . ? O2D C12D C11D 121.6(9) . . ? N1D C12D C11D 119.0(8) . . ? O2D C12D Sr1 34.4(4) . . ? N1D C12D Sr1 152.8(7) . . ? C11D C12D Sr1 87.3(5) . . ? C12D O2D Sr1 128.8(6) . . ? C12D N1D C13D 122.4(9) . . ? C12D N1D C15D 120.1(9) . . ? C13D N1D C15D 117.5(9) . . ? N1D C13D C14D 110.4(12) . . ? N1D C13D H13G 109.6(7) . . ? C14D C13D H13G 109.8(10) . . ? N1D C13D H13H 109.4(6) . . ? C14D C13D H13H 109.5(9) . . ? H13G C13D H13H 108.1 . . ? C13D C14D H14J 109.5(9) . . ? C13D C14D H14K 109.2(9) . . ? H14J C14D H14K 109.4 . . ? C13D C14D H14L 109.9(10) . . ? H14J C14D H14L 109.4 . . ? H14K C14D H14L 109.4 . . ? N1D C15D C16D 110.1(10) . . ? N1D C15D H15E 109.6(6) . . ? C16D C15D H15E 109.7(7) . . ? N1D C15D H15F 109.7(6) . . ? C16D C15D H15F 109.7(7) . . ? H15E C15D H15F 108.1 . . ? C15D C16D H16G 110.0(7) . . ? C15D C16D H16H 110.0(7) . . ? H16G C16D H16H 109.1 . . ? C15D C16D H16I 109.6(7) . . ? H16G C16D H16I 109.1 . . ? H16H C16D H16I 109.0 . . ? C6E C20D C2D 114.3(7) . . ? C6E C20D H20G 108.6(5) . . ? C2D C20D H20G 108.6(5) . . ? C6E C20D H20H 108.8(5) . . ? C2D C20D H20H 108.8(4) . . ? H20G C20D H20H 107.6 . . ? C1E O1E C11E 111.6(6) . . ? C1E O1E Sr1 130.0(4) . . ? C11E O1E Sr1 118.2(5) . . ? C2E C1E O1E 121.6(9) . . ? C2E C1E C6E 123.0(10) . . ? O1E C1E C6E 115.3(8) . . ? C1E C2E C3E 122.2(10) . . ? C1E C2E C20E 123.5(9) . . ? C3E C2E C20E 114.3(9) . . ? C2E C3E C4E 116.5(10) . . ? C2E C3E H3E 121.7(6) . . ? C4E C3E H3E 121.8(6) . . ? C5E C4E C3E 119.1(10) . . ? C5E C4E C7E 119.9(11) . . ? C3E C4E C7E 120.9(11) . . ? C4E C5E C6E 123.6(9) . . ? C4E C5E H5E 118.3(6) . . ? C6E C5E H5E 118.1(6) . . ? C5E C6E C1E 115.5(9) . . ? C5E C6E C20D 122.2(8) . . ? C1E C6E C20D 122.2(9) . . ? C9E C7E C4E 114.7(14) . . ? C9E C7E C8E 109.2(14) . . ? C4E C7E C8E 108.7(11) . . ? C9E C7E C10E 110.7(15) . . ? C4E C7E C10E 106.0(13) . . ? C8E C7E C10E 107.2(14) . . ? C7E C8E H8E1 109.2(7) . . ? C7E C8E H8E2 109.9(9) . . ? H8E1 C8E H8E2 109.25(7) . . ? C7E C8E H8E3 109.9(7) . . ? H8E1 C8E H8E3 109.32(7) . . ? H8E2 C8E H8E3 109.3 . . ? C7E C9E H9E1 109.9(11) . . ? C7E C9E H9E2 109.5(9) . . ? H9E1 C9E H9E2 109.4 . . ? C7E C9E H9E3 109.2(11) . . ? H9E1 C9E H9E3 109.4 . . ? H9E2 C9E H9E3 109.4 . . ? C7E C10E H10M 109.6(9) . . ? C7E C10E H10N 109.6(10) . . ? H10M C10E H10N 109.4 . . ? C7E C10E H10O 109.4(9) . . ? H10M C10E H10O 109.41(6) . . ? H10N C10E H10O 109.39(6) . . ? O1E C11E C12E 108.7(7) . . ? O1E C11E H11I 109.9(5) . . ? C12E C11E H11I 110.1(5) . . ? O1E C11E H11J 110.0(4) . . ? C12E C11E H11J 109.9(5) . . ? H11I C11E H11J 108.3 . . ? O2E C12E N1E 120.4(9) . . ? O2E C12E C11E 120.8(8) . . ? N1E C12E C11E 118.4(9) . . ? C12E O2E Sr1 126.7(6) . . ? C12E N1E C13E 123.7(9) . . ? C12E N1E C15E 126.0(10) . . ? C13E N1E C15E 110.1(10) . . ? C14E C13E N1E 113.7(8) . . ? C14E C13E H13I 109.1(9) . . ? N1E C13E H13I 108.7(6) . . ? C14E C13E H13J 108.9(9) . . ? N1E C13E H13J 108.6(6) . . ? H13I C13E H13J 107.7 . . ? C13E C14E H14M 109.2(7) . . ? C13E C14E H14N 109.5(9) . . ? H14M C14E H14N 109.47(6) . . ? C13E C14E H14O 109.8(9) . . ? H14M C14E H14O 109.5 . . ? H14N C14E H14O 109.5 . . ? C16E C15E N1E 113.3(9) . . ? C16E C15E H15G 109.9(10) . . ? N1E C15E H15G 109.1(8) . . ? C16E C15E H15H 108.2(10) . . ? N1E C15E H15H 108.6(7) . . ? H15G C15E H15H 107.7 . . ? C15E C16E H16J 110.8(11) . . ? C15E C16E H16K 109.2(7) . . ? H16J C16E H16K 109.25(8) . . ? C15E C16E H16L 108.9(10) . . ? H16J C16E H16L 109.43(11) . . ? H16K C16E H16L 109.3 . . ? C6F C20E C2E 113.9(8) . . ? C6F C20E H20I 108.8(5) . . ? C2E C20E H20I 108.8(5) . . ? C6F C20E H20J 108.7(5) . . ? C2E C20E H20J 108.8(5) . . ? H20I C20E H20J 107.6 . . ? C1F O1F C11F 116.5(7) . . ? C1F O1F Sr1 124.8(5) . . ? C11F O1F Sr1 117.8(5) . . ? C6F C1F O1F 120.5(8) . . ? C6F C1F C2F 121.7(9) . . ? O1F C1F C2F 117.4(8) . . ? C3F C2F C1F 115.3(9) . . ? C3F C2F C20F 126.5(9) . . ? C1F C2F C20F 118.1(9) . . ? C2F C3F C4F 125.8(10) . . ? C2F C3F H3F 117.0(6) . . ? C4F C3F H3F 117.2(6) . . ? C3F C4F C5F 116.1(9) . . ? C3F C4F C7F 121.7(10) . . ? C5F C4F C7F 122.2(10) . . ? C6F C5F C4F 120.0(9) . . ? C6F C5F H5F 120.0(5) . . ? C4F C5F H5F 120.0(6) . . ? C1F C6F C5F 121.0(9) . . ? C1F C6F C20E 121.4(9) . . ? C5F C6F C20E 117.5(8) . . ? C4F C7F C8F 113.0(10) . . ? C4F C7F C9F 112.0(10) . . ? C8F C7F C9F 110.0(12) . . ? C4F C7F C10F 105.5(10) . . ? C8F C7F C10F 107.2(12) . . ? C9F C7F C10F 108.9(12) . . ? C7F C8F H8F1 109.5(8) . . ? C7F C8F H8F2 109.5(7) . . ? H8F1 C8F H8F2 109.4 . . ? C7F C8F H8F3 109.5(7) . . ? H8F1 C8F H8F3 109.4 . . ? H8F2 C8F H8F3 109.4 . . ? C7F C9F H9F1 111.4(8) . . ? C7F C9F H9F2 110.6(7) . . ? H9F1 C9F H9F2 107.88(6) . . ? C7F C9F H9F3 110.8(8) . . ? H9F1 C9F H9F3 108.0 . . ? H9F2 C9F H9F3 108.1 . . ? C7F C10F H10P 109.5(8) . . ? C7F C10F H10Q 109.7(9) . . ? H10P C10F H10Q 109.4 . . ? C7F C10F H10R 109.3(8) . . ? H10P C10F H10R 109.4 . . ? H10Q C10F H10R 109.5 . . ? O1F C11F C12F 106.8(7) . . ? O1F C11F H11K 110.6(4) . . ? C12F C11F H11K 110.5(5) . . ? O1F C11F H11L 110.2(4) . . ? C12F C11F H11L 110.2(5) . . ? H11K C11F H11L 108.6 . . ? O2F C12F N1F 115.9(10) . . ? O2F C12F C11F 121.6(9) . . ? N1F C12F C11F 122.3(9) . . ? O2F C12F Sr1 42.7(4) . . ? N1F C12F Sr1 143.6(7) . . ? C11F C12F Sr1 84.9(5) . . ? C12F O2F Sr1 117.9(6) . . ? C12F N1F C13F 122.6(9) . . ? C12F N1F C15F 125.5(11) . . ? C13F N1F C15F 111.3(10) . . ? C14F C13F N1F 112.2(7) . . ? C14F C13F H13K 109.5(7) . . ? N1F C13F H13K 109.3(5) . . ? C14F C13F H13L 109.1(7) . . ? N1F C13F H13L 108.8(5) . . ? H13K C13F H13L 107.9 . . ? C13F C14F H14P 109.8(7) . . ? C13F C14F H14Q 109.2(6) . . ? H14P C14F H14Q 109.4 . . ? C13F C14F H14R 109.6(7) . . ? H14P C14F H14R 109.4 . . ? H14Q C14F H14R 109.38(5) . . ? C16F C15F N1F 109.3(9) . . ? C16F C15F H15I 108.9(10) . . ? N1F C15F H15I 109.6(7) . . ? C16F C15F H15J 110.4(9) . . ? N1F C15F H15J 110.2(7) . . ? H15I C15F H15J 108.4 . . ? C15F C16F H16M 108.4(9) . . ? C15F C16F H16N 110.0(7) . . ? H16M C16F H16N 109.48(13) . . ? C15F C16F H16O 110.0(10) . . ? H16M C16F H16O 109.45(13) . . ? H16N C16F H16O 109.5 . . ? C2F C20F C6A 112.5(8) . . ? C2F C20F H20K 109.1(5) . . ? C6A C20F H20K 109.1(5) . . ? C2F C20F H20L 109.0(5) . . ? C6A C20F H20L 109.0(5) . . ? H20K C20F H20L 107.9 . . ? O7P C1P C6P 128.4(9) . . ? O7P C1P C2P 121.9(11) . . ? C6P C1P C2P 109.6(9) . . ? C3P C2P N1P 117.0(10) . . ? C3P C2P C1P 127.7(11) . . ? N1P C2P C1P 115.3(10) . . ? C2P C3P C4P 117.2(10) . . ? C3P C4P C5P 124.0(10) . . ? C3P C4P N2P 120.2(11) . . ? C5P C4P N2P 115.6(12) . . ? C6P C5P C4P 113.8(11) . . ? C1P C6P C5P 127.5(10) . . ? C1P C6P N3P 120.0(9) . . ? C5P C6P N3P 112.5(11) . . ? O1P N1P O2P 121.4(15) . . ? O1P N1P C2P 124.0(12) . . ? O2P N1P C2P 114.5(13) . . ? O3P N2P O4P 128.0(12) . . ? O3P N2P C4P 114.9(11) . . ? O4P N2P C4P 117.1(12) . . ? O6P N3P O5P 125.1(14) . . ? O6P N3P C6P 116.6(12) . . ? O5P N3P C6P 118.0(12) . . ? O7R C1R C6R 125.4(19) . . ? O7R C1R C2R 118.6(17) . . ? C6R C1R C2R 115.9(15) . . ? C3R C2R C1R 121.7(15) . . ? C3R C2R N1R 112.4(15) . . ? C1R C2R N1R 125.9(16) . . ? C4R C3R C2R 113.6(15) . . ? C3R C4R C5R 123.6(14) . . ? C3R C4R N2R 116.8(19) . . ? C5R C4R N2R 119(2) . . ? C6R C5R C4R 120.0(17) . . ? C5R C6R C1R 124.8(18) . . ? C5R C6R N3R 123.0(17) . . ? C1R C6R N3R 111.4(18) . . ? O2R N1R O1R 138(3) . . ? O2R N1R C2R 103(2) . . ? O1R N1R C2R 119.3(18) . . ? O3R N2R O4R 144(4) . . ? O3R N2R C4R 110(3) . . ? O4R N2R C4R 104(3) . . ? O5R N3R O6R 115(3) . . ? O5R N3R C6R 105(2) . . ? O6R N3R C6R 106(2) . . ? C2S C1S C6S 120.0 . . ? C2S C1S C7S 119.84(13) . . ? C6S C1S C7S 119.88(13) . . ? C3S C2S C1S 120.0 . . ? C2S C3S C4S 120.0 . . ? C5S C4S C3S 120.0 . . ? C4S C5S C6S 120.0 . . ? C5S C6S C1S 120.0 . . ? _refine_diff_density_max 0.858 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.071 #===END