# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Peter Junk' _publ_contact_author_email njc@sci.monash.edu.au _publ_section_title ; Synthesis and Structural Characterisation of Heavy Alkaline Earth 2,6-Diisopropylphenolate Complexes ; loop_ _publ_author_name 'Glen Deacon' 'Peter Junk' 'Graeme Moxey' # Attachment '- compound1.CIF' data_compound1 _database_code_depnum_ccdc_archive 'CCDC 766089' #TrackingRef '- compound1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H54 Ca O6' _chemical_formula_sum 'C32 H54 Ca O6' _chemical_formula_weight 574.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n 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 17.3295(4) _cell_length_b 11.5394(3) _cell_length_c 18.6004(4) _cell_angle_alpha 90.00 _cell_angle_beta 114.0310(10) _cell_angle_gamma 90.00 _cell_volume 3397.17(14) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.124 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1256 _exptl_absorpt_coefficient_mu 0.222 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9611 _exptl_absorpt_correction_T_max 0.9674 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 Apex II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51359 _diffrn_reflns_av_R_equivalents 0.0279 _diffrn_reflns_av_sigmaI/netI 0.0182 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 27.50 _reflns_number_total 7796 _reflns_number_gt 7584 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART (Bruker)' _computing_cell_refinement 'Bruker SMART (Bruker)' _computing_data_reduction 'Bruker SAINT (Bruker)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 1999)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+2.7984P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7796 _refine_ls_number_parameters 364 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0583 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1198 _refine_ls_wR_factor_gt 0.1185 _refine_ls_goodness_of_fit_ref 1.257 _refine_ls_restrained_S_all 1.257 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ca1 Ca 0.49612(2) 0.05264(3) 0.743020(19) 0.01782(9) Uani 1 1 d . . . O1 O 0.45342(9) 0.13283(11) 0.82357(8) 0.0281(3) Uani 1 1 d . . . C1 C 0.41175(12) 0.18490(17) 0.85919(10) 0.0265(4) Uani 1 1 d . . . O2 O 0.57694(8) 0.15897(12) 0.70605(8) 0.0270(3) Uani 1 1 d . . . C2 C 0.34563(13) 0.1265(2) 0.87066(12) 0.0363(5) Uani 1 1 d . . . O3 O 0.35979(8) 0.08718(12) 0.63700(8) 0.0284(3) Uani 1 1 d . . . C3 C 0.30389(17) 0.1839(3) 0.90972(15) 0.0581(8) Uani 1 1 d . . . H1 H 0.2599 0.1452 0.9181 0.070 Uiso 1 1 calc R . . O4 O 0.46875(10) -0.06621(12) 0.62525(8) 0.0324(3) Uani 1 1 d . . . C4 C 0.3245(2) 0.2957(3) 0.93680(16) 0.0692(11) Uani 1 1 d . . . H2 H 0.2953 0.3330 0.9639 0.083 Uiso 1 1 calc R . . O5 O 0.61854(9) -0.03874(13) 0.83984(8) 0.0356(3) Uani 1 1 d . . . C5 C 0.3878(2) 0.3535(2) 0.92440(13) 0.0547(8) Uani 1 1 d . . . H3 H 0.4016 0.4306 0.9431 0.066 Uiso 1 1 calc R . . O6 O 0.46711(10) -0.14206(12) 0.77919(9) 0.0372(4) Uani 1 1 d . . . C6 C 0.43188(14) 0.30153(18) 0.88527(11) 0.0329(5) Uani 1 1 d . . . C7 C 0.32601(14) 0.0026(2) 0.84295(15) 0.0442(6) Uani 1 1 d . . . H4 H 0.3458 -0.0082 0.7998 0.053 Uiso 1 1 calc R . . C8 C 0.37634(19) -0.0814(2) 0.90821(16) 0.0550(7) Uani 1 1 d . . . H5 H 0.4366 -0.0623 0.9280 0.082 Uiso 1 1 calc R . . H6 H 0.3673 -0.1607 0.8875 0.082 Uiso 1 1 calc R . . H7 H 0.3576 -0.0754 0.9512 0.082 Uiso 1 1 calc R . . C9 C 0.2323(2) -0.0278(4) 0.8084(3) 0.1061(16) Uani 1 1 d . . . H8 H 0.2244 -0.1065 0.7868 0.159 Uiso 1 1 calc R . . H9 H 0.2012 0.0272 0.7665 0.159 Uiso 1 1 calc R . . H10 H 0.2112 -0.0236 0.8498 0.159 Uiso 1 1 calc R . . C10 C 0.50268(15) 0.35975(17) 0.87201(13) 0.0399(5) Uani 1 1 d . . . H11 H 0.5010 0.3305 0.8208 0.048 Uiso 1 1 calc R . . C11 C 0.58789(17) 0.3249(2) 0.93580(18) 0.0606(8) Uani 1 1 d . . . H12 H 0.5924 0.3541 0.9868 0.091 Uiso 1 1 calc R . . H13 H 0.6333 0.3580 0.9238 0.091 Uiso 1 1 calc R . . H14 H 0.5927 0.2402 0.9378 0.091 Uiso 1 1 calc R . . C12 C 0.4962(2) 0.4919(2) 0.86617(16) 0.0611(8) Uani 1 1 d . . . H15 H 0.4407 0.5139 0.8262 0.092 Uiso 1 1 calc R . . H16 H 0.5405 0.5222 0.8514 0.092 Uiso 1 1 calc R . . H17 H 0.5033 0.5241 0.9172 0.092 Uiso 1 1 calc R . . C13 C 0.59903(12) 0.20114(17) 0.65167(11) 0.0269(4) Uani 1 1 d . . . C14 C 0.54743(13) 0.28412(18) 0.59675(12) 0.0322(4) Uani 1 1 d . . . C15 C 0.57273(18) 0.3265(2) 0.53949(14) 0.0464(6) Uani 1 1 d . . . H18 H 0.5385 0.3823 0.5028 0.056 Uiso 1 1 calc R . . C16 C 0.64656(19) 0.2893(2) 0.53471(15) 0.0548(8) Uani 1 1 d . . . H19 H 0.6624 0.3188 0.4950 0.066 Uiso 1 1 calc R . . C17 C 0.69647(16) 0.2093(2) 0.58795(15) 0.0472(6) Uani 1 1 d . . . H20 H 0.7473 0.1846 0.5848 0.057 Uiso 1 1 calc R . . C18 C 0.67485(13) 0.1633(2) 0.64635(12) 0.0342(5) Uani 1 1 d . . . C19 C 0.46883(13) 0.32886(18) 0.60428(12) 0.0340(5) Uani 1 1 d . . . H21 H 0.4509 0.2683 0.6328 0.041 Uiso 1 1 calc R . . C20 C 0.48833(15) 0.4385(2) 0.65438(14) 0.0443(5) Uani 1 1 d . . . H22 H 0.5342 0.4228 0.7058 0.066 Uiso 1 1 calc R . . H23 H 0.4378 0.4627 0.6617 0.066 Uiso 1 1 calc R . . H24 H 0.5055 0.5003 0.6278 0.066 Uiso 1 1 calc R . . C21 C 0.39427(16) 0.3498(2) 0.52542(15) 0.0510(6) Uani 1 1 d . . . H25 H 0.4081 0.4130 0.4975 0.076 Uiso 1 1 calc R . . H26 H 0.3443 0.3708 0.5346 0.076 Uiso 1 1 calc R . . H27 H 0.3827 0.2791 0.4936 0.076 Uiso 1 1 calc R . . C22 C 0.73165(13) 0.0786(2) 0.70675(13) 0.0399(5) Uani 1 1 d . . . H28 H 0.6962 0.0370 0.7295 0.048 Uiso 1 1 calc R . . C23 C 0.80089(15) 0.1435(3) 0.77424(17) 0.0603(8) Uani 1 1 d . . . H29 H 0.8382 0.1829 0.7542 0.090 Uiso 1 1 calc R . . H30 H 0.8338 0.0882 0.8153 0.090 Uiso 1 1 calc R . . H31 H 0.7749 0.2007 0.7964 0.090 Uiso 1 1 calc R . . C24 C 0.77197(17) -0.0135(3) 0.67327(18) 0.0614(8) Uani 1 1 d . . . H32 H 0.7275 -0.0562 0.6311 0.092 Uiso 1 1 calc R . . H33 H 0.8052 -0.0673 0.7152 0.092 Uiso 1 1 calc R . . H34 H 0.8089 0.0244 0.6521 0.092 Uiso 1 1 calc R . . C25 C 0.28713(14) 0.1348(2) 0.64355(14) 0.0440(6) Uani 1 1 d . . . H35 H 0.2624 0.1947 0.6033 0.066 Uiso 1 1 calc R . . H36 H 0.3035 0.1692 0.6959 0.066 Uiso 1 1 calc R . . H37 H 0.2455 0.0734 0.6360 0.066 Uiso 1 1 calc R . . C26 C 0.34042(13) 0.0344(2) 0.56217(11) 0.0359(5) Uani 1 1 d . . . H38 H 0.3086 0.0893 0.5194 0.043 Uiso 1 1 calc R . . H39 H 0.3051 -0.0354 0.5564 0.043 Uiso 1 1 calc R . . C27 C 0.42159(13) 0.00154(19) 0.55723(11) 0.0327(4) Uani 1 1 d . . . H40 H 0.4102 -0.0439 0.5088 0.039 Uiso 1 1 calc R . . H41 H 0.4537 0.0719 0.5559 0.039 Uiso 1 1 calc R . . C28 C 0.54238(16) -0.1157(2) 0.62076(14) 0.0442(6) Uani 1 1 d . . . H42 H 0.5253 -0.1703 0.5766 0.066 Uiso 1 1 calc R . . H43 H 0.5753 -0.1568 0.6699 0.066 Uiso 1 1 calc R . . H44 H 0.5769 -0.0540 0.6127 0.066 Uiso 1 1 calc R . . C29 C 0.68810(15) 0.0337(3) 0.88566(14) 0.0489(6) Uani 1 1 d . . . H45 H 0.6790 0.0647 0.9307 0.073 Uiso 1 1 calc R . . H46 H 0.6926 0.0979 0.8531 0.073 Uiso 1 1 calc R . . H47 H 0.7404 -0.0118 0.9047 0.073 Uiso 1 1 calc R . . C30 C 0.59840(17) -0.1187(2) 0.88779(14) 0.0498(6) Uani 1 1 d . . . H48 H 0.5739 -0.0771 0.9201 0.060 Uiso 1 1 calc R . . H49 H 0.6501 -0.1593 0.9236 0.060 Uiso 1 1 calc R . . C31 C 0.53665(18) -0.2034(2) 0.83575(16) 0.0504(7) Uani 1 1 d . . . H50 H 0.5637 -0.2521 0.8087 0.061 Uiso 1 1 calc R . . H51 H 0.5167 -0.2547 0.8673 0.061 Uiso 1 1 calc R . . C32 C 0.4006(2) -0.2166(2) 0.73102(17) 0.0636(9) Uani 1 1 d . . . H52 H 0.4212 -0.2674 0.7004 0.095 Uiso 1 1 calc R . . H53 H 0.3534 -0.1698 0.6951 0.095 Uiso 1 1 calc R . . H54 H 0.3814 -0.2637 0.7644 0.095 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ca1 0.02011(16) 0.01645(16) 0.01630(15) 0.00066(12) 0.00680(12) 0.00105(13) O1 0.0365(7) 0.0221(6) 0.0342(7) -0.0065(5) 0.0233(6) -0.0046(6) C1 0.0316(10) 0.0306(10) 0.0187(8) 0.0049(7) 0.0117(7) 0.0078(8) O2 0.0229(6) 0.0333(7) 0.0274(7) 0.0059(6) 0.0127(5) 0.0001(5) C2 0.0299(10) 0.0516(13) 0.0304(10) 0.0177(9) 0.0155(8) 0.0114(9) O3 0.0236(6) 0.0308(7) 0.0254(6) 0.0003(5) 0.0046(5) -0.0012(5) C3 0.0492(15) 0.092(2) 0.0491(14) 0.0372(15) 0.0361(13) 0.0386(15) O4 0.0472(8) 0.0264(7) 0.0252(7) -0.0019(5) 0.0165(6) 0.0010(6) C4 0.089(2) 0.093(2) 0.0437(14) 0.0296(15) 0.0453(15) 0.070(2) O5 0.0337(7) 0.0413(8) 0.0278(7) 0.0093(6) 0.0084(6) 0.0108(6) C5 0.088(2) 0.0490(15) 0.0255(10) 0.0078(10) 0.0214(12) 0.0449(14) O6 0.0569(10) 0.0190(7) 0.0334(8) 0.0009(6) 0.0160(7) -0.0065(6) C6 0.0469(12) 0.0285(10) 0.0179(8) 0.0025(7) 0.0076(8) 0.0165(9) C7 0.0314(11) 0.0544(14) 0.0490(13) 0.0178(11) 0.0187(10) -0.0085(10) C8 0.0714(18) 0.0533(16) 0.0485(14) 0.0156(12) 0.0330(14) 0.0113(14) C9 0.0406(17) 0.090(3) 0.170(4) 0.038(3) 0.026(2) -0.0154(18) C10 0.0534(14) 0.0180(9) 0.0368(11) -0.0027(8) 0.0065(10) -0.0008(9) C11 0.0529(16) 0.0348(13) 0.0736(19) 0.0102(13) 0.0045(14) -0.0016(12) C12 0.084(2) 0.0199(11) 0.0512(15) -0.0003(10) -0.0014(14) 0.0018(12) C13 0.0258(9) 0.0309(10) 0.0254(9) -0.0048(7) 0.0117(7) -0.0124(8) C14 0.0381(11) 0.0283(10) 0.0293(10) -0.0003(8) 0.0130(8) -0.0160(8) C15 0.0694(17) 0.0364(12) 0.0353(11) 0.0014(9) 0.0233(12) -0.0253(12) C16 0.0779(19) 0.0595(16) 0.0471(14) -0.0163(13) 0.0459(14) -0.0402(15) C17 0.0495(14) 0.0565(15) 0.0505(14) -0.0231(12) 0.0358(12) -0.0293(12) C18 0.0291(10) 0.0423(12) 0.0348(10) -0.0168(9) 0.0166(9) -0.0174(9) C19 0.0343(10) 0.0275(10) 0.0355(11) 0.0114(8) 0.0092(9) -0.0056(8) C20 0.0411(12) 0.0478(14) 0.0412(12) -0.0045(11) 0.0139(10) -0.0039(11) C21 0.0497(14) 0.0375(13) 0.0452(13) 0.0061(10) -0.0016(11) -0.0038(11) C22 0.0213(9) 0.0574(15) 0.0401(12) -0.0181(10) 0.0115(9) -0.0036(9) C23 0.0291(12) 0.091(2) 0.0545(16) -0.0297(15) 0.0108(11) -0.0153(13) C24 0.0387(13) 0.085(2) 0.0604(17) -0.0259(16) 0.0199(12) 0.0096(14) C25 0.0275(10) 0.0534(14) 0.0447(13) 0.0052(11) 0.0082(9) 0.0089(10) C26 0.0345(11) 0.0403(12) 0.0230(9) -0.0005(8) 0.0015(8) -0.0129(9) C27 0.0426(11) 0.0330(10) 0.0186(8) -0.0027(8) 0.0085(8) -0.0120(9) C28 0.0584(15) 0.0409(13) 0.0395(12) -0.0081(10) 0.0263(11) 0.0083(11) C29 0.0335(11) 0.0699(18) 0.0324(11) 0.0000(11) 0.0024(9) 0.0046(11) C30 0.0525(14) 0.0578(16) 0.0375(12) 0.0268(12) 0.0168(11) 0.0204(12) C31 0.0784(19) 0.0247(11) 0.0600(15) 0.0196(11) 0.0402(15) 0.0194(11) C32 0.098(2) 0.0427(15) 0.0522(15) -0.0133(12) 0.0322(16) -0.0418(15) _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 Ca1 O1 2.1334(13) . ? Ca1 O2 2.1736(13) . ? Ca1 O5 2.3967(14) . ? Ca1 O3 2.4155(13) . ? Ca1 O6 2.4553(14) . ? Ca1 O4 2.4613(14) . ? O1 C1 1.308(2) . ? C1 C2 1.418(3) . ? C1 C6 1.425(3) . ? O2 C13 1.312(2) . ? C2 C3 1.385(3) . ? C2 C7 1.511(4) . ? O3 C25 1.424(3) . ? O3 C26 1.429(2) . ? C3 C4 1.378(5) . ? C3 H1 0.9500 . ? O4 C27 1.427(2) . ? O4 C28 1.431(3) . ? C4 C5 1.381(5) . ? C4 H2 0.9500 . ? O5 C30 1.422(3) . ? O5 C29 1.429(3) . ? C5 C6 1.387(3) . ? C5 H3 0.9500 . ? O6 C31 1.424(3) . ? O6 C32 1.425(3) . ? C6 C10 1.505(3) . ? C7 C8 1.520(3) . ? C7 C9 1.524(4) . ? C7 H4 1.0000 . ? C8 H5 0.9800 . ? C8 H6 0.9800 . ? C8 H7 0.9800 . ? C9 H8 0.9800 . ? C9 H9 0.9800 . ? C9 H10 0.9800 . ? C10 C11 1.524(3) . ? C10 C12 1.529(3) . ? C10 H11 1.0000 . ? C11 H12 0.9800 . ? C11 H13 0.9800 . ? C11 H14 0.9800 . ? C12 H15 0.9800 . ? C12 H16 0.9800 . ? C12 H17 0.9800 . ? C13 C14 1.420(3) . ? C13 C18 1.426(3) . ? C14 C15 1.395(3) . ? C14 C19 1.516(3) . ? C15 C16 1.386(4) . ? C15 H18 0.9500 . ? C16 C17 1.372(4) . ? C16 H19 0.9500 . ? C17 C18 1.391(3) . ? C17 H20 0.9500 . ? C18 C22 1.512(3) . ? C19 C20 1.525(3) . ? C19 C21 1.528(3) . ? C19 H21 1.0000 . ? C20 H22 0.9800 . ? C20 H23 0.9800 . ? C20 H24 0.9800 . ? C21 H25 0.9800 . ? C21 H26 0.9800 . ? C21 H27 0.9800 . ? C22 C23 1.533(3) . ? C22 C24 1.536(3) . ? C22 H28 1.0000 . ? C23 H29 0.9800 . ? C23 H30 0.9800 . ? C23 H31 0.9800 . ? C24 H32 0.9800 . ? C24 H33 0.9800 . ? C24 H34 0.9800 . ? C25 H35 0.9800 . ? C25 H36 0.9800 . ? C25 H37 0.9800 . ? C26 C27 1.495(3) . ? C26 H38 0.9900 . ? C26 H39 0.9900 . ? C27 H40 0.9900 . ? C27 H41 0.9900 . ? C28 H42 0.9800 . ? C28 H43 0.9800 . ? C28 H44 0.9800 . ? C29 H45 0.9800 . ? C29 H46 0.9800 . ? C29 H47 0.9800 . ? C30 C31 1.482(4) . ? C30 H48 0.9900 . ? C30 H49 0.9900 . ? C31 H50 0.9900 . ? C31 H51 0.9900 . ? C32 H52 0.9800 . ? C32 H53 0.9800 . ? C32 H54 0.9800 . ? 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 O1 Ca1 O2 115.45(5) . . ? O1 Ca1 O5 96.73(5) . . ? O2 Ca1 O5 89.93(5) . . ? O1 Ca1 O3 89.89(5) . . ? O2 Ca1 O3 100.99(5) . . ? O5 Ca1 O3 163.38(5) . . ? O1 Ca1 O6 92.07(5) . . ? O2 Ca1 O6 146.45(5) . . ? O5 Ca1 O6 66.98(5) . . ? O3 Ca1 O6 97.66(5) . . ? O1 Ca1 O4 150.51(5) . . ? O2 Ca1 O4 87.04(5) . . ? O5 Ca1 O4 102.38(5) . . ? O3 Ca1 O4 66.14(5) . . ? O6 Ca1 O4 75.36(5) . . ? C1 O1 Ca1 167.37(13) . . ? O1 C1 C2 120.29(19) . . ? O1 C1 C6 119.81(18) . . ? C2 C1 C6 119.89(19) . . ? C13 O2 Ca1 151.77(12) . . ? C3 C2 C1 118.5(2) . . ? C3 C2 C7 122.6(2) . . ? C1 C2 C7 118.80(19) . . ? C25 O3 C26 112.52(16) . . ? C25 O3 Ca1 126.79(13) . . ? C26 O3 Ca1 119.25(12) . . ? C4 C3 C2 121.8(3) . . ? C4 C3 H1 119.1 . . ? C2 C3 H1 119.1 . . ? C27 O4 C28 111.67(16) . . ? C27 O4 Ca1 108.48(11) . . ? C28 O4 Ca1 114.91(13) . . ? C3 C4 C5 119.7(2) . . ? C3 C4 H2 120.1 . . ? C5 C4 H2 120.1 . . ? C30 O5 C29 111.61(18) . . ? C30 O5 Ca1 112.86(13) . . ? C29 O5 Ca1 117.68(14) . . ? C4 C5 C6 121.6(3) . . ? C4 C5 H3 119.2 . . ? C6 C5 H3 119.2 . . ? C31 O6 C32 112.9(2) . . ? C31 O6 Ca1 116.84(14) . . ? C32 O6 Ca1 125.69(15) . . ? C5 C6 C1 118.4(2) . . ? C5 C6 C10 123.6(2) . . ? C1 C6 C10 117.96(18) . . ? C2 C7 C8 110.8(2) . . ? C2 C7 C9 114.5(3) . . ? C8 C7 C9 110.9(2) . . ? C2 C7 H4 106.8 . . ? C8 C7 H4 106.8 . . ? C9 C7 H4 106.8 . . ? C7 C8 H5 109.5 . . ? C7 C8 H6 109.5 . . ? H5 C8 H6 109.5 . . ? C7 C8 H7 109.5 . . ? H5 C8 H7 109.5 . . ? H6 C8 H7 109.5 . . ? C7 C9 H8 109.5 . . ? C7 C9 H9 109.5 . . ? H8 C9 H9 109.5 . . ? C7 C9 H10 109.5 . . ? H8 C9 H10 109.5 . . ? H9 C9 H10 109.5 . . ? C6 C10 C11 110.5(2) . . ? C6 C10 C12 114.5(2) . . ? C11 C10 C12 109.8(2) . . ? C6 C10 H11 107.2 . . ? C11 C10 H11 107.2 . . ? C12 C10 H11 107.2 . . ? C10 C11 H12 109.5 . . ? C10 C11 H13 109.5 . . ? H12 C11 H13 109.5 . . ? C10 C11 H14 109.5 . . ? H12 C11 H14 109.5 . . ? H13 C11 H14 109.5 . . ? C10 C12 H15 109.5 . . ? C10 C12 H16 109.5 . . ? H15 C12 H16 109.5 . . ? C10 C12 H17 109.5 . . ? H15 C12 H17 109.5 . . ? H16 C12 H17 109.5 . . ? O2 C13 C14 120.58(18) . . ? O2 C13 C18 120.42(19) . . ? C14 C13 C18 119.00(18) . . ? C15 C14 C13 119.0(2) . . ? C15 C14 C19 121.7(2) . . ? C13 C14 C19 119.32(17) . . ? C16 C15 C14 121.7(2) . . ? C16 C15 H18 119.1 . . ? C14 C15 H18 119.1 . . ? C17 C16 C15 119.3(2) . . ? C17 C16 H19 120.4 . . ? C15 C16 H19 120.4 . . ? C16 C17 C18 122.0(2) . . ? C16 C17 H20 119.0 . . ? C18 C17 H20 119.0 . . ? C17 C18 C13 119.1(2) . . ? C17 C18 C22 121.8(2) . . ? C13 C18 C22 119.07(18) . . ? C14 C19 C20 110.80(17) . . ? C14 C19 C21 113.9(2) . . ? C20 C19 C21 110.21(19) . . ? C14 C19 H21 107.2 . . ? C20 C19 H21 107.2 . . ? C21 C19 H21 107.2 . . ? C19 C20 H22 109.5 . . ? C19 C20 H23 109.5 . . ? H22 C20 H23 109.5 . . ? C19 C20 H24 109.5 . . ? H22 C20 H24 109.5 . . ? H23 C20 H24 109.5 . . ? C19 C21 H25 109.5 . . ? C19 C21 H26 109.5 . . ? H25 C21 H26 109.5 . . ? C19 C21 H27 109.5 . . ? H25 C21 H27 109.5 . . ? H26 C21 H27 109.5 . . ? C18 C22 C23 110.4(2) . . ? C18 C22 C24 114.3(2) . . ? C23 C22 C24 109.65(19) . . ? C18 C22 H28 107.4 . . ? C23 C22 H28 107.4 . . ? C24 C22 H28 107.4 . . ? C22 C23 H29 109.5 . . ? C22 C23 H30 109.5 . . ? H29 C23 H30 109.5 . . ? C22 C23 H31 109.5 . . ? H29 C23 H31 109.5 . . ? H30 C23 H31 109.5 . . ? C22 C24 H32 109.5 . . ? C22 C24 H33 109.5 . . ? H32 C24 H33 109.5 . . ? C22 C24 H34 109.5 . . ? H32 C24 H34 109.5 . . ? H33 C24 H34 109.5 . . ? O3 C25 H35 109.5 . . ? O3 C25 H36 109.5 . . ? H35 C25 H36 109.5 . . ? O3 C25 H37 109.5 . . ? H35 C25 H37 109.5 . . ? H36 C25 H37 109.5 . . ? O3 C26 C27 108.32(15) . . ? O3 C26 H38 110.0 . . ? C27 C26 H38 110.0 . . ? O3 C26 H39 110.0 . . ? C27 C26 H39 110.0 . . ? H38 C26 H39 108.4 . . ? O4 C27 C26 107.32(16) . . ? O4 C27 H40 110.3 . . ? C26 C27 H40 110.3 . . ? O4 C27 H41 110.3 . . ? C26 C27 H41 110.3 . . ? H40 C27 H41 108.5 . . ? O4 C28 H42 109.5 . . ? O4 C28 H43 109.5 . . ? H42 C28 H43 109.5 . . ? O4 C28 H44 109.5 . . ? H42 C28 H44 109.5 . . ? H43 C28 H44 109.5 . . ? O5 C29 H45 109.5 . . ? O5 C29 H46 109.5 . . ? H45 C29 H46 109.5 . . ? O5 C29 H47 109.5 . . ? H45 C29 H47 109.5 . . ? H46 C29 H47 109.5 . . ? O5 C30 C31 108.36(19) . . ? O5 C30 H48 110.0 . . ? C31 C30 H48 110.0 . . ? O5 C30 H49 110.0 . . ? C31 C30 H49 110.0 . . ? H48 C30 H49 108.4 . . ? O6 C31 C30 108.85(18) . . ? O6 C31 H50 109.9 . . ? C30 C31 H50 109.9 . . ? O6 C31 H51 109.9 . . ? C30 C31 H51 109.9 . . ? H50 C31 H51 108.3 . . ? O6 C32 H52 109.5 . . ? O6 C32 H53 109.5 . . ? H52 C32 H53 109.5 . . ? O6 C32 H54 109.5 . . ? H52 C32 H54 109.5 . . ? H53 C32 H54 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.389 _refine_diff_density_min -0.322 _refine_diff_density_rms 0.048 # Attachment '- compound2.CIF' data_compound2 _database_code_depnum_ccdc_archive 'CCDC 766090' #TrackingRef '- compound2.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H64 O8 Sr, 3(C32 H54 O6 Sr)' _chemical_formula_sum 'C132 H226 O26 Sr4' _chemical_formula_weight 2579.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 20.0029(3) _cell_length_b 20.0434(3) _cell_length_c 22.7191(4) _cell_angle_alpha 64.4540(10) _cell_angle_beta 72.6090(10) _cell_angle_gamma 61.0870(10) _cell_volume 7146.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.199 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2756 _exptl_absorpt_coefficient_mu 1.548 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7471 _exptl_absorpt_correction_T_max 0.8010 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 Apex II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 88650 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0387 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.00 _diffrn_reflns_theta_max 27.50 _reflns_number_total 32786 _reflns_number_gt 25542 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART (Bruker)' _computing_cell_refinement 'Bruker SMART (Bruker)' _computing_data_reduction 'Bruker SAINT (Bruker)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 1999)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+3.7255P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 32786 _refine_ls_number_parameters 1542 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_ref 0.0901 _refine_ls_wR_factor_gt 0.0823 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.253830(10) 1.177760(11) 0.251270(9) 0.018 Uani 1 1 d . . . O1 O 0.16835(8) 1.19047(9) 0.19456(7) 0.027 Uani 1 1 d . . . C1 C 0.12377(11) 1.19435(13) 0.15985(10) 0.021 Uani 1 1 d . . . Sr2 Sr 0.728440(10) 0.937630(11) 0.144080(9) 0.020 Uani 1 1 d . . . O2 O 0.34513(8) 1.05010(9) 0.29681(7) 0.027 Uani 1 1 d . . . C2 C 0.08634(11) 1.26702(13) 0.10971(10) 0.022 Uani 1 1 d . . . Sr3 Sr 0.763580(10) 1.368930(11) -0.238460(9) 0.020 Uani 1 1 d . . . O3 O 0.19648(9) 1.14730(9) 0.37753(8) 0.033 Uani 1 1 d . . . C3 C 0.03676(12) 1.26942(14) 0.07608(10) 0.026 Uani 1 1 d . . . H1 H 0.0114 1.3185 0.0428 0.032 Uiso 1 1 calc R . . Sr4 Sr 0.769480(10) 1.333780(11) -0.654230(9) 0.017 Uani 1 1 d . . . O4 O 0.16398(9) 1.30121(9) 0.29033(8) 0.031 Uani 1 1 d . . . C4 C 0.02343(12) 1.20256(15) 0.08974(11) 0.030 Uani 1 1 d . . . H2 H -0.0113 1.2058 0.0668 0.036 Uiso 1 1 calc R . . O5 O 0.34101(9) 1.17931(10) 0.13899(7) 0.031 Uani 1 1 d . . . C5 C 0.06132(12) 1.13094(14) 0.13723(12) 0.031 Uani 1 1 d . . . H3 H 0.0533 1.0844 0.1459 0.037 Uiso 1 1 calc R . . O6 O 0.31857(9) 1.28035(10) 0.19970(8) 0.032 Uani 1 1 d . . . C6 C 0.11091(12) 1.12494(13) 0.17275(11) 0.026 Uani 1 1 d . . . O7 O 0.66980(8) 1.06089(9) 0.06504(7) 0.025 Uani 1 1 d . A . C7 C 0.09780(13) 1.34230(13) 0.09433(11) 0.028 Uani 1 1 d . . . H4 H 0.1355 1.3281 0.1230 0.034 Uiso 1 1 calc R . . O8 O 0.78938(10) 0.95096(10) 0.20635(9) 0.041 Uani 1 1 d . A . C8 C 0.13058(16) 1.37306(17) 0.02289(13) 0.044 Uani 1 1 d . . . H5 H 0.1789 1.3297 0.0134 0.066 Uiso 1 1 calc R . . H6 H 0.1403 1.4196 0.0157 0.066 Uiso 1 1 calc R . . H7 H 0.0936 1.3896 -0.0062 0.066 Uiso 1 1 calc R . . O9 O 0.74828(10) 0.85420(10) 0.07186(9) 0.039 Uani 1 1 d . A . C9 C 0.02255(16) 1.40965(16) 0.10967(16) 0.048 Uani 1 1 d . . . H8 H -0.0143 1.4270 0.0802 0.072 Uiso 1 1 calc R . . H9 H 0.0324 1.4558 0.1034 0.072 Uiso 1 1 calc R . . H10 H 0.0014 1.3893 0.1553 0.072 Uiso 1 1 calc R . . C10 C 0.15093(14) 1.04682(14) 0.22616(13) 0.038 Uani 1 1 d . . . H11 H 0.2050 1.0399 0.2214 0.045 Uiso 1 1 calc R . . O11 O 0.70915(9) 0.80691(10) 0.22540(9) 0.039 Uani 1 1 d . A . C11 C 0.11392(16) 1.05218(18) 0.29417(13) 0.053 Uani 1 1 d . . . H12 H 0.1137 1.0994 0.2975 0.079 Uiso 1 1 calc R . . H13 H 0.1433 1.0028 0.3277 0.079 Uiso 1 1 calc R . . H14 H 0.0610 1.0578 0.3010 0.079 Uiso 1 1 calc R . . O12 O 0.58844(8) 0.95451(9) 0.19562(7) 0.027 Uani 1 1 d . A . C12 C 0.15493(17) 0.97176(16) 0.22051(18) 0.061 Uani 1 1 d . . . H15 H 0.1031 0.9734 0.2299 0.091 Uiso 1 1 calc R . . H16 H 0.1878 0.9229 0.2521 0.091 Uiso 1 1 calc R . . H17 H 0.1764 0.9708 0.1759 0.091 Uiso 1 1 calc R . . O13 O 0.66910(9) 1.49643(9) -0.27500(8) 0.032 Uani 1 1 d . . . C13 C 0.39177(12) 0.98233(12) 0.33505(10) 0.023 Uani 1 1 d . . . O14 O 0.83450(9) 1.38401(10) -0.18570(8) 0.034 Uani 1 1 d . . . C14 C 0.39215(12) 0.90682(13) 0.34611(10) 0.023 Uani 1 1 d . . . O15 O 0.78588(10) 1.36597(10) -0.35628(8) 0.035 Uani 1 1 d . . . C15 C 0.44462(13) 0.83545(13) 0.38448(10) 0.028 Uani 1 1 d . . . H18 H 0.4451 0.7851 0.3912 0.033 Uiso 1 1 calc R . . O16 O 0.87457(9) 1.23972(10) -0.26377(8) 0.036 Uani 1 1 d . . . C16 C 0.49619(14) 0.83597(14) 0.41315(11) 0.034 Uani 1 1 d . . . H19 H 0.5328 0.7865 0.4381 0.040 Uiso 1 1 calc R . . O17 O 0.75869(13) 1.25219(12) -0.13068(9) 0.053 Uani 1 1 d . . . C17 C 0.49391(14) 0.90923(15) 0.40504(12) 0.036 Uani 1 1 d . . . H20 H 0.5284 0.9097 0.4258 0.043 Uiso 1 1 calc R . . O18 O 0.66250(11) 1.31554(12) -0.22335(12) 0.060 Uani 1 1 d . . . C18 C 0.44241(14) 0.98263(14) 0.36717(12) 0.032 Uani 1 1 d . . . O19 O 0.70308(8) 1.47272(9) -0.70138(7) 0.026 Uani 1 1 d . . . C19 C 0.33650(12) 0.90683(13) 0.31316(11) 0.027 Uani 1 1 d . . . H21 H 0.2883 0.9573 0.3116 0.032 Uiso 1 1 calc R . . O20 O 0.84583(8) 1.31530(9) -0.58245(7) 0.023 Uani 1 1 d . . . C20 C 0.31450(15) 0.83478(16) 0.34994(13) 0.042 Uani 1 1 d . . . H22 H 0.3596 0.7846 0.3483 0.063 Uiso 1 1 calc R . . H23 H 0.2737 0.8420 0.3293 0.063 Uiso 1 1 calc R . . H24 H 0.2961 0.8314 0.3958 0.063 Uiso 1 1 calc R . . O21 O 0.78233(8) 1.29830(10) -0.76031(7) 0.028 Uani 1 1 d . . . C21 C 0.36871(13) 0.91034(15) 0.24241(11) 0.032 Uani 1 1 d . . . H25 H 0.3811 0.9577 0.2187 0.048 Uiso 1 1 calc R . . H26 H 0.3303 0.9147 0.2209 0.048 Uiso 1 1 calc R . . H27 H 0.4154 0.8609 0.2422 0.048 Uiso 1 1 calc R . . O22 O 0.90516(8) 1.29592(10) -0.72625(8) 0.030 Uani 1 1 d . . . C22 C 0.43830(17) 1.06392(16) 0.35914(14) 0.043 Uani 1 1 d . . . H28 H 0.3846 1.1045 0.3501 0.052 Uiso 1 1 calc R . . O23 O 0.67652(8) 1.32904(9) -0.54356(7) 0.026 Uani 1 1 d . . . C23 C 0.4890(3) 1.0904(2) 0.30124(19) 0.086 Uani 1 1 d . . . H29 H 0.5427 1.0541 0.3087 0.129 Uiso 1 1 calc R . . H30 H 0.4800 1.1459 0.2938 0.129 Uiso 1 1 calc R . . H31 H 0.4780 1.0890 0.2627 0.129 Uiso 1 1 calc R . . O24 O 0.63104(8) 1.34088(9) -0.65224(8) 0.029 Uani 1 1 d . . . C24 C 0.4515(2) 1.0670(2) 0.41962(16) 0.062 Uani 1 1 d . . . H32 H 0.5046 1.0304 0.4290 0.094 Uiso 1 1 calc R . . H33 H 0.4161 1.0500 0.4570 0.094 Uiso 1 1 calc R . . H34 H 0.4422 1.1225 0.4122 0.094 Uiso 1 1 calc R . . O25 O 0.79261(9) 1.17855(9) -0.60521(8) 0.032 Uani 1 1 d . . . C25 C 0.23210(15) 1.06887(16) 0.42480(13) 0.045 Uani 1 1 d . . . H35 H 0.2811 1.0624 0.4320 0.068 Uiso 1 1 calc R . . H36 H 0.2413 1.0269 0.4084 0.068 Uiso 1 1 calc R . . H37 H 0.1982 1.0637 0.4663 0.068 Uiso 1 1 calc R . . O26 O 0.70073(10) 1.08734(10) -0.57303(9) 0.042 Uani 1 1 d . . . C26 C 0.17949(14) 1.21058(15) 0.39981(12) 0.034 Uani 1 1 d . . . H38 H 0.2276 1.2138 0.3991 0.040 Uiso 1 1 calc R . . H39 H 0.1542 1.1994 0.4455 0.040 Uiso 1 1 calc R . . C27 C 0.12761(13) 1.28893(15) 0.35617(12) 0.034 Uani 1 1 d . . . H40 H 0.0779 1.2873 0.3594 0.040 Uiso 1 1 calc R . . H41 H 0.1175 1.3341 0.3697 0.040 Uiso 1 1 calc R . . C28 C 0.12233(17) 1.37999(15) 0.24590(13) 0.045 Uani 1 1 d . . . H42 H 0.0695 1.3874 0.2484 0.067 Uiso 1 1 calc R . . H43 H 0.1475 1.3845 0.2010 0.067 Uiso 1 1 calc R . . H44 H 0.1215 1.4218 0.2580 0.067 Uiso 1 1 calc R . . C29 C 0.32762(17) 1.14817(18) 0.10014(14) 0.047 Uani 1 1 d . . . H45 H 0.2795 1.1870 0.0807 0.070 Uiso 1 1 calc R . . H46 H 0.3239 1.0964 0.1278 0.070 Uiso 1 1 calc R . . H47 H 0.3702 1.1396 0.0651 0.070 Uiso 1 1 calc R . . C30 C 0.34980(16) 1.25292(16) 0.10116(12) 0.043 Uani 1 1 d . . . H48 H 0.3005 1.2966 0.0848 0.051 Uiso 1 1 calc R . . H49 H 0.3890 1.2461 0.0629 0.051 Uiso 1 1 calc R . . C31 C 0.37411(15) 1.27467(18) 0.14353(14) 0.046 Uani 1 1 d . . . H50 H 0.4251 1.2327 0.1574 0.055 Uiso 1 1 calc R . . H51 H 0.3783 1.3272 0.1188 0.055 Uiso 1 1 calc R . . C32 C 0.33135(18) 1.31380(18) 0.23796(15) 0.050 Uani 1 1 d . . . H52 H 0.3843 1.2826 0.2490 0.075 Uiso 1 1 calc R . . H53 H 0.2956 1.3110 0.2784 0.075 Uiso 1 1 calc R . . H54 H 0.3228 1.3705 0.2125 0.075 Uiso 1 1 calc R . . C33 C 0.61751(11) 1.12971(12) 0.03331(10) 0.021 Uani 1 1 d . . . C34 C 0.57825(12) 1.13300(12) -0.01142(10) 0.022 Uani 1 1 d . A . C35 C 0.52190(12) 1.20661(13) -0.04348(11) 0.027 Uani 1 1 d . . . H55 H 0.4955 1.2085 -0.0731 0.033 Uiso 1 1 calc R A . C36 C 0.50324(13) 1.27741(14) -0.03332(11) 0.031 Uani 1 1 d . A . H56 H 0.4645 1.3271 -0.0556 0.037 Uiso 1 1 calc R . . C37 C 0.54183(13) 1.27455(13) 0.00960(11) 0.027 Uani 1 1 d . . . H57 H 0.5292 1.3230 0.0165 0.033 Uiso 1 1 calc R A . C38 C 0.59852(12) 1.20287(13) 0.04289(10) 0.022 Uani 1 1 d . A . C39 C 0.60064(13) 1.05564(13) -0.02350(11) 0.026 Uani 1 1 d . . . H58 H 0.6013 1.0123 0.0204 0.031 Uiso 1 1 calc R A . C40 C 0.68159(13) 1.02769(14) -0.05994(11) 0.031 Uani 1 1 d . A . H59 H 0.6817 1.0659 -0.1050 0.047 Uiso 1 1 calc R . . H60 H 0.6972 0.9736 -0.0607 0.047 Uiso 1 1 calc R . . H61 H 0.7177 1.0257 -0.0374 0.047 Uiso 1 1 calc R . . C41 C 0.54430(15) 1.06170(16) -0.06026(13) 0.038 Uani 1 1 d . A . H62 H 0.4923 1.0802 -0.0374 0.058 Uiso 1 1 calc R . . H63 H 0.5589 1.0083 -0.0620 0.058 Uiso 1 1 calc R . . H64 H 0.5455 1.1005 -0.1050 0.058 Uiso 1 1 calc R . . C42 C 0.64292(13) 1.19898(13) 0.08900(11) 0.026 Uani 1 1 d . . . H65 H 0.6978 1.1618 0.0812 0.032 Uiso 1 1 calc R A . C43 C 0.61487(15) 1.16297(16) 0.16096(11) 0.036 Uani 1 1 d . A . H66 H 0.5636 1.2016 0.1720 0.055 Uiso 1 1 calc R . . H67 H 0.6505 1.1519 0.1890 0.055 Uiso 1 1 calc R . . H68 H 0.6125 1.1123 0.1681 0.055 Uiso 1 1 calc R . . C44 C 0.64123(15) 1.28099(15) 0.07658(13) 0.039 Uani 1 1 d . A . H69 H 0.6607 1.3032 0.0307 0.058 Uiso 1 1 calc R . . H70 H 0.6736 1.2739 0.1056 0.058 Uiso 1 1 calc R . . H71 H 0.5883 1.3185 0.0855 0.058 Uiso 1 1 calc R . . C45 C 0.83061(14) 0.95663(15) 0.23802(14) 0.039 Uani 1 1 d . . . C46 C 0.87520(14) 1.00276(16) 0.20453(15) 0.042 Uani 1 1 d . A . C47 C 0.91859(15) 1.00643(19) 0.24008(17) 0.054 Uani 1 1 d . . . H72 H 0.9480 1.0378 0.2176 0.064 Uiso 1 1 calc R A . C48 C 0.92015(16) 0.9663(2) 0.30638(18) 0.062 Uani 1 1 d . A . H73 H 0.9511 0.9689 0.3292 0.075 Uiso 1 1 calc R . . C49 C 0.87628(17) 0.9222(2) 0.33958(17) 0.065 Uani 1 1 d . . . H74 H 0.8769 0.8947 0.3856 0.078 Uiso 1 1 calc R A . C50 C 0.83074(16) 0.91701(18) 0.30660(15) 0.050 Uani 1 1 d . A . C51 C 0.78012(19) 0.8713(2) 0.34254(16) 0.063 Uani 1 1 d . . . H82 H 0.7842 0.8437 0.3132 0.076 Uiso 1 1 calc R A . C52 C 0.6995(3) 0.9294(3) 0.3467(3) 0.110 Uani 1 1 d . A . H83 H 0.6915 0.9576 0.3760 0.165 Uiso 1 1 calc R . . H84 H 0.6662 0.9003 0.3640 0.165 Uiso 1 1 calc R . . H85 H 0.6870 0.9690 0.3028 0.165 Uiso 1 1 calc R . . C53 C 0.8018(4) 0.8063(4) 0.4063(3) 0.171 Uani 1 1 d . A . H86 H 0.7790 0.8296 0.4414 0.257 Uiso 1 1 calc R . . H87 H 0.8579 0.7804 0.4051 0.257 Uiso 1 1 calc R . . H88 H 0.7829 0.7658 0.4146 0.257 Uiso 1 1 calc R . . C54 C 0.87470(17) 1.04831(17) 0.13182(16) 0.052 Uani 1 1 d . . . H75 H 0.8397 1.0385 0.1161 0.062 Uiso 1 1 calc R A . C55 C 0.8433(2) 1.13951(19) 0.1164(2) 0.073 Uani 1 1 d . A . H76 H 0.7924 1.1581 0.1410 0.109 Uiso 1 1 calc R . . H77 H 0.8391 1.1678 0.0692 0.109 Uiso 1 1 calc R . . H78 H 0.8782 1.1512 0.1290 0.109 Uiso 1 1 calc R . . C56 C 0.9541(2) 1.0196(2) 0.09332(19) 0.077 Uani 1 1 d . A . H79 H 0.9904 1.0255 0.1096 0.116 Uiso 1 1 calc R . . H80 H 0.9509 1.0524 0.0466 0.116 Uiso 1 1 calc R . . H81 H 0.9718 0.9624 0.0991 0.116 Uiso 1 1 calc R . . C57 C 0.6961(2) 0.8224(2) 0.07893(17) 0.074 Uani 1 1 d . . . H89 H 0.6938 0.8231 0.0362 0.110 Uiso 1 1 calc R A . H90 H 0.6450 0.8555 0.0958 0.110 Uiso 1 1 calc R . . H91 H 0.7132 0.7664 0.1098 0.110 Uiso 1 1 calc R . . C61 C 0.7646(2) 0.72625(18) 0.24475(18) 0.080 Uani 1 1 d . . . H100 H 0.7800 0.7124 0.2871 0.120 Uiso 1 1 calc R A . H99 H 0.8096 0.7205 0.2116 0.120 Uiso 1 1 calc R . . H101 H 0.7427 0.6897 0.2490 0.120 Uiso 1 1 calc R . . C62 C 0.64235(14) 0.82174(16) 0.27259(13) 0.042 Uani 1 1 d . . . H102 H 0.6492 0.8405 0.3033 0.050 Uiso 1 1 calc R A . H103 H 0.6350 0.7710 0.2984 0.050 Uiso 1 1 calc R . . C63 C 0.57425(13) 0.88431(14) 0.23784(12) 0.034 Uani 1 1 d . A . H104 H 0.5634 0.8627 0.2117 0.041 Uiso 1 1 calc R . . H105 H 0.5288 0.8990 0.2701 0.041 Uiso 1 1 calc R . . C64 C 0.52169(13) 1.01795(15) 0.16458(12) 0.034 Uani 1 1 d . . . H106 H 0.5099 1.0006 0.1361 0.051 Uiso 1 1 calc R A . H107 H 0.5314 1.0667 0.1382 0.051 Uiso 1 1 calc R . . H108 H 0.4780 1.0300 0.1982 0.051 Uiso 1 1 calc R . . C65 C 0.61126(12) 1.56717(13) -0.27833(11) 0.025 Uani 1 1 d . . . C66 C 0.55333(12) 1.57642(13) -0.22445(11) 0.024 Uani 1 1 d . . . C67 C 0.49262(12) 1.65153(13) -0.22945(11) 0.027 Uani 1 1 d . . . H109 H 0.4544 1.6575 -0.1930 0.032 Uiso 1 1 calc R . . C68 C 0.48645(13) 1.71794(13) -0.28628(12) 0.029 Uani 1 1 d . . . H110 H 0.4442 1.7689 -0.2890 0.035 Uiso 1 1 calc R . . C69 C 0.54232(12) 1.70952(13) -0.33904(11) 0.027 Uani 1 1 d . . . H111 H 0.5379 1.7553 -0.3781 0.033 Uiso 1 1 calc R . . C70 C 0.60469(12) 1.63600(13) -0.33654(11) 0.025 Uani 1 1 d . . . C71 C 0.56048(14) 1.50295(14) -0.16242(12) 0.033 Uani 1 1 d . . . H112 H 0.5857 1.4543 -0.1764 0.040 Uiso 1 1 calc R . . C72 C 0.61332(19) 1.4918(2) -0.11946(15) 0.062 Uani 1 1 d . . . H113 H 0.6627 1.4901 -0.1454 0.093 Uiso 1 1 calc R . . H114 H 0.6218 1.4409 -0.0822 0.093 Uiso 1 1 calc R . . H115 H 0.5895 1.5372 -0.1031 0.093 Uiso 1 1 calc R . . C73 C 0.48380(16) 1.50387(16) -0.12329(14) 0.045 Uani 1 1 d . . . H116 H 0.4592 1.5480 -0.1053 0.067 Uiso 1 1 calc R . . H117 H 0.4924 1.4519 -0.0872 0.067 Uiso 1 1 calc R . . H118 H 0.4504 1.5123 -0.1521 0.067 Uiso 1 1 calc R . . C74 C 0.66601(13) 1.62767(15) -0.39489(11) 0.032 Uani 1 1 d . . . H119 H 0.7018 1.5689 -0.3833 0.039 Uiso 1 1 calc R . . C75 C 0.6331(2) 1.6500(3) -0.45487(17) 0.095 Uani 1 1 d . . . H120 H 0.6070 1.6154 -0.4460 0.143 Uiso 1 1 calc R . . H121 H 0.6746 1.6422 -0.4909 0.143 Uiso 1 1 calc R . . H122 H 0.5962 1.7069 -0.4672 0.143 Uiso 1 1 calc R . . C76 C 0.7139(2) 1.6737(3) -0.4070(2) 0.084 Uani 1 1 d . . . H123 H 0.7541 1.6649 -0.4436 0.125 Uiso 1 1 calc R . . H124 H 0.7377 1.6540 -0.3674 0.125 Uiso 1 1 calc R . . H125 H 0.6807 1.7318 -0.4177 0.125 Uiso 1 1 calc R . . C77 C 0.89148(13) 1.39270(13) -0.17678(12) 0.030 Uani 1 1 d . . . C78 C 0.95488(15) 1.39197(17) -0.22600(15) 0.046 Uani 1 1 d . . . C79 C 1.01530(16) 1.39923(18) -0.21485(19) 0.059 Uani 1 1 d . . . H126 H 1.0584 1.3976 -0.2474 0.071 Uiso 1 1 calc R . . C80 C 1.01478(16) 1.40871(18) -0.15806(18) 0.058 Uani 1 1 d . . . H127 H 1.0566 1.4140 -0.1517 0.069 Uiso 1 1 calc R . . C81 C 0.95272(15) 1.41044(15) -0.11085(15) 0.044 Uani 1 1 d . . . H128 H 0.9524 1.4166 -0.0716 0.053 Uiso 1 1 calc R . . C82 C 0.89040(13) 1.40340(13) -0.11887(12) 0.032 Uani 1 1 d . . . C83 C 0.9526(2) 1.3847(2) -0.28832(18) 0.069 Uani 1 1 d . . . H129 H 0.9281 1.3462 -0.2753 0.083 Uiso 1 1 calc R . . C84 C 0.9009(3) 1.4644(3) -0.33248(19) 0.108 Uani 1 1 d . . . H130 H 0.8512 1.4861 -0.3074 0.162 Uiso 1 1 calc R . . H131 H 0.8931 1.4560 -0.3689 0.162 Uiso 1 1 calc R . . H132 H 0.9247 1.5029 -0.3499 0.162 Uiso 1 1 calc R . . C85 C 1.0332(3) 1.3467(4) -0.3235(3) 0.120 Uani 1 1 d . . . H133 H 1.0590 1.3832 -0.3387 0.180 Uiso 1 1 calc R . . H134 H 1.0282 1.3385 -0.3612 0.180 Uiso 1 1 calc R . . H135 H 1.0636 1.2944 -0.2929 0.180 Uiso 1 1 calc R . . C86 C 0.82024(14) 1.41119(15) -0.06866(12) 0.034 Uani 1 1 d . . . H136 H 0.7875 1.3944 -0.0802 0.041 Uiso 1 1 calc R . . C87 C 0.77306(16) 1.49928(17) -0.07256(15) 0.048 Uani 1 1 d . . . H137 H 0.8038 1.5180 -0.0621 0.071 Uiso 1 1 calc R . . H138 H 0.7267 1.5036 -0.0410 0.071 Uiso 1 1 calc R . . H139 H 0.7584 1.5330 -0.1170 0.071 Uiso 1 1 calc R . . C88 C 0.8382(2) 1.3571(2) 0.00177(15) 0.068 Uani 1 1 d . . . H140 H 0.8686 1.3005 0.0039 0.101 Uiso 1 1 calc R . . H141 H 0.7901 1.3618 0.0310 0.101 Uiso 1 1 calc R . . H142 H 0.8676 1.3742 0.0156 0.101 Uiso 1 1 calc R . . C89 C 0.7221(2) 1.41549(19) -0.39487(16) 0.063 Uani 1 1 d . . . H143 H 0.7414 1.4338 -0.4414 0.095 Uiso 1 1 calc R . . H144 H 0.6877 1.4627 -0.3813 0.095 Uiso 1 1 calc R . . H145 H 0.6940 1.3837 -0.3881 0.095 Uiso 1 1 calc R . . C90 C 0.83180(15) 1.29158(17) -0.36766(13) 0.041 Uani 1 1 d . . . H146 H 0.8483 1.3019 -0.4152 0.049 Uiso 1 1 calc R . . H147 H 0.8018 1.2586 -0.3524 0.049 Uiso 1 1 calc R . . C91 C 0.90022(15) 1.24722(19) -0.33141(14) 0.047 Uani 1 1 d . . . H148 H 0.9305 1.1927 -0.3354 0.056 Uiso 1 1 calc R . . H149 H 0.9334 1.2773 -0.3501 0.056 Uiso 1 1 calc R . . C92 C 0.93529(16) 1.18430(18) -0.22335(15) 0.054 Uani 1 1 d . . . H150 H 0.9502 1.1290 -0.2211 0.080 Uiso 1 1 calc R . . H151 H 0.9178 1.1874 -0.1791 0.080 Uiso 1 1 calc R . . H152 H 0.9796 1.1984 -0.2421 0.080 Uiso 1 1 calc R . . C93 C 0.7936(2) 1.2259(2) -0.07484(14) 0.066 Uani 1 1 d . . . H153 H 0.7540 1.2394 -0.0391 0.099 Uiso 1 1 calc R . . H154 H 0.8276 1.2529 -0.0852 0.099 Uiso 1 1 calc R . . H155 H 0.8238 1.1670 -0.0613 0.099 Uiso 1 1 calc R . . C94 C 0.7085(2) 1.2165(2) -0.12214(17) 0.065 Uani 1 1 d . . . H156 H 0.7365 1.1568 -0.1045 0.077 Uiso 1 1 calc R . . H157 H 0.6650 1.2328 -0.0889 0.077 Uiso 1 1 calc R . . C95 C 0.6799(3) 1.2367(3) -0.1774(3) 0.114 Uani 1 1 d . . . H158 H 0.6324 1.2274 -0.1638 0.136 Uiso 1 1 calc R . . H159 H 0.7174 1.1983 -0.2003 0.136 Uiso 1 1 calc R . . C96 C 0.5921(2) 1.3555(3) -0.2437(3) 0.100 Uani 1 1 d . . . H160 H 0.5860 1.3250 -0.2642 0.149 Uiso 1 1 calc R . . H161 H 0.5863 1.4094 -0.2756 0.149 Uiso 1 1 calc R . . H162 H 0.5529 1.3613 -0.2059 0.149 Uiso 1 1 calc R . . C97 C 0.66081(11) 1.54849(12) -0.73201(10) 0.019 Uani 1 1 d . . . C98 C 0.60249(11) 1.59948(12) -0.69709(10) 0.021 Uani 1 1 d . . . C99 C 0.56030(12) 1.68050(13) -0.73082(11) 0.024 Uani 1 1 d . . . H163 H 0.5232 1.7145 -0.7068 0.029 Uiso 1 1 calc R . . C100 C 0.57094(13) 1.71301(13) -0.79855(11) 0.029 Uani 1 1 d . . . H164 H 0.5413 1.7685 -0.8210 0.034 Uiso 1 1 calc R . . C101 C 0.62562(12) 1.66315(13) -0.83306(11) 0.026 Uani 1 1 d . . . H165 H 0.6327 1.6850 -0.8796 0.032 Uiso 1 1 calc R . . C102 C 0.67043(11) 1.58214(12) -0.80164(10) 0.021 Uani 1 1 d . . . C103 C 0.58677(13) 1.56485(13) -0.62331(10) 0.028 Uani 1 1 d . . . H166 H 0.6176 1.5048 -0.6096 0.034 Uiso 1 1 calc R . . C104 C 0.61238(18) 1.59769(17) -0.58860(13) 0.048 Uani 1 1 d . . . H167 H 0.6669 1.5866 -0.6025 0.072 Uiso 1 1 calc R . . H168 H 0.6047 1.5712 -0.5410 0.072 Uiso 1 1 calc R . . H169 H 0.5820 1.6564 -0.6000 0.072 Uiso 1 1 calc R . . C105 C 0.50214(15) 1.57988(15) -0.60048(13) 0.042 Uani 1 1 d . . . H170 H 0.4707 1.6383 -0.6107 0.063 Uiso 1 1 calc R . . H171 H 0.4956 1.5520 -0.5530 0.063 Uiso 1 1 calc R . . H172 H 0.4860 1.5590 -0.6231 0.063 Uiso 1 1 calc R . . C106 C 0.73221(12) 1.52842(14) -0.83925(11) 0.028 Uani 1 1 d . . . H173 H 0.7386 1.4714 -0.8123 0.033 Uiso 1 1 calc R . . C107 C 0.71308(14) 1.54699(16) -0.90622(12) 0.038 Uani 1 1 d . . . H174 H 0.6634 1.5454 -0.9011 0.058 Uiso 1 1 calc R . . H175 H 0.7532 1.5065 -0.9254 0.058 Uiso 1 1 calc R . . H176 H 0.7103 1.6011 -0.9352 0.058 Uiso 1 1 calc R . . C108 C 0.80895(13) 1.53191(19) -0.84588(13) 0.044 Uani 1 1 d . . . H177 H 0.8050 1.5870 -0.8726 0.065 Uiso 1 1 calc R . . H178 H 0.8495 1.4937 -0.8671 0.065 Uiso 1 1 calc R . . H179 H 0.8215 1.5173 -0.8022 0.065 Uiso 1 1 calc R . . C109 C 0.89521(11) 1.31397(12) -0.55422(10) 0.020 Uani 1 1 d . . . C110 C 0.89419(12) 1.38718(13) -0.55810(11) 0.027 Uani 1 1 d . . . C111 C 0.94710(14) 1.38394(16) -0.52778(12) 0.035 Uani 1 1 d . . . H180 H 0.9461 1.4332 -0.5309 0.042 Uiso 1 1 calc R . . C112 C 1.00100(14) 1.31118(17) -0.49324(12) 0.038 Uani 1 1 d . . . H181 H 1.0369 1.3103 -0.4731 0.045 Uiso 1 1 calc R . . C113 C 1.00195(13) 1.23957(16) -0.48844(11) 0.032 Uani 1 1 d . . . H182 H 1.0385 1.1894 -0.4641 0.038 Uiso 1 1 calc R . . C114 C 0.95088(11) 1.23913(13) -0.51826(10) 0.023 Uani 1 1 d . . . C115 C 0.83539(15) 1.46723(14) -0.59679(13) 0.038 Uani 1 1 d . . . H183 H 0.7859 1.4613 -0.5866 0.045 Uiso 1 1 calc R . . C116 C 0.85952(19) 1.48476(18) -0.67036(14) 0.056 Uani 1 1 d . . . H184 H 0.9079 1.4912 -0.6821 0.084 Uiso 1 1 calc R . . H185 H 0.8195 1.5348 -0.6946 0.084 Uiso 1 1 calc R . . H186 H 0.8666 1.4396 -0.6817 0.084 Uiso 1 1 calc R . . C117 C 0.81968(18) 1.53893(17) -0.57830(17) 0.056 Uani 1 1 d . . . H187 H 0.8038 1.5268 -0.5310 0.085 Uiso 1 1 calc R . . H188 H 0.7786 1.5877 -0.6024 0.085 Uiso 1 1 calc R . . H189 H 0.8665 1.5481 -0.5897 0.085 Uiso 1 1 calc R . . C118 C 0.95146(12) 1.16009(13) -0.51030(11) 0.026 Uani 1 1 d . . . H190 H 0.9214 1.1717 -0.5443 0.032 Uiso 1 1 calc R . . C119 C 1.03242(14) 1.09642(15) -0.52081(14) 0.042 Uani 1 1 d . . . H191 H 1.0590 1.1202 -0.5625 0.064 Uiso 1 1 calc R . . H192 H 1.0290 1.0499 -0.5220 0.064 Uiso 1 1 calc R . . H193 H 1.0612 1.0784 -0.4847 0.064 Uiso 1 1 calc R . . C120 C 0.91144(15) 1.12638(15) -0.44298(12) 0.037 Uani 1 1 d . . . H194 H 0.9397 1.1145 -0.4085 0.055 Uiso 1 1 calc R . . H195 H 0.9102 1.0765 -0.4395 0.055 Uiso 1 1 calc R . . H196 H 0.8588 1.1666 -0.4378 0.055 Uiso 1 1 calc R . . C121 C 0.72097(14) 1.31637(18) -0.79231(13) 0.042 Uani 1 1 d . . . H197 H 0.7094 1.3693 -0.8276 0.063 Uiso 1 1 calc R . . H198 H 0.6752 1.3178 -0.7604 0.063 Uiso 1 1 calc R . . H199 H 0.7362 1.2744 -0.8109 0.063 Uiso 1 1 calc R . . C122 C 0.85127(13) 1.29311(16) -0.80458(12) 0.033 Uani 1 1 d . . . H200 H 0.8470 1.3482 -0.8339 0.040 Uiso 1 1 calc R . . H201 H 0.8591 1.2622 -0.8321 0.040 Uiso 1 1 calc R . . C123 C 0.91756(12) 1.25191(15) -0.76646(12) 0.031 Uani 1 1 d . . . H202 H 0.9234 1.1959 -0.7387 0.038 Uiso 1 1 calc R . . H203 H 0.9654 1.2490 -0.7968 0.038 Uiso 1 1 calc R . . C124 C 0.97306(13) 1.2673(2) -0.69786(13) 0.046 Uani 1 1 d . . . H204 H 0.9858 1.2113 -0.6678 0.069 Uiso 1 1 calc R . . H205 H 0.9642 1.3017 -0.6736 0.069 Uiso 1 1 calc R . . H206 H 1.0158 1.2695 -0.7327 0.069 Uiso 1 1 calc R . . C125 C 0.68439(13) 1.35337(14) -0.49662(10) 0.028 Uani 1 1 d . . . H207 H 0.6495 1.4105 -0.5036 0.042 Uiso 1 1 calc R . . H208 H 0.7375 1.3465 -0.5016 0.042 Uiso 1 1 calc R . . H209 H 0.6716 1.3198 -0.4523 0.042 Uiso 1 1 calc R . . C126 C 0.60041(12) 1.33738(14) -0.53989(11) 0.029 Uani 1 1 d . . . H210 H 0.5641 1.3953 -0.5515 0.035 Uiso 1 1 calc R . . H211 H 0.5835 1.3076 -0.4948 0.035 Uiso 1 1 calc R . . C127 C 0.60238(13) 1.30291(15) -0.58742(12) 0.031 Uani 1 1 d . . . H212 H 0.6354 1.2440 -0.5730 0.037 Uiso 1 1 calc R . . H213 H 0.5498 1.3102 -0.5876 0.037 Uiso 1 1 calc R . . C128 C 0.57372(13) 1.41717(15) -0.68557(12) 0.034 Uani 1 1 d . . . H214 H 0.5306 1.4088 -0.6885 0.051 Uiso 1 1 calc R . . H215 H 0.5960 1.4408 -0.7299 0.051 Uiso 1 1 calc R . . H216 H 0.5553 1.4541 -0.6611 0.051 Uiso 1 1 calc R . . C129 C 0.79379(16) 1.14156(15) -0.53580(13) 0.042 Uani 1 1 d . . . H217 H 0.7490 1.1283 -0.5158 0.063 Uiso 1 1 calc R . . H218 H 0.7921 1.1792 -0.5181 0.063 Uiso 1 1 calc R . . H219 H 0.8410 1.0918 -0.5258 0.063 Uiso 1 1 calc R . . C130 C 0.80377(14) 1.12396(15) -0.63585(14) 0.039 Uani 1 1 d . . . H220 H 0.8391 1.0686 -0.6117 0.047 Uiso 1 1 calc R . . H221 H 0.8287 1.1403 -0.6813 0.047 Uiso 1 1 calc R . . C131 C 0.73037(15) 1.12203(15) -0.63781(13) 0.038 Uani 1 1 d . . . H222 H 0.6926 1.1778 -0.6581 0.045 Uiso 1 1 calc R . . H223 H 0.7403 1.0895 -0.6646 0.045 Uiso 1 1 calc R . . C132 C 0.62571(16) 1.09433(18) -0.56897(17) 0.053 Uani 1 1 d . . . H224 H 0.5906 1.1518 -0.5845 0.080 Uiso 1 1 calc R . . H225 H 0.6083 1.0687 -0.5233 0.080 Uiso 1 1 calc R . . H226 H 0.6263 1.0673 -0.5963 0.080 Uiso 1 1 calc R . . O10A O 0.8679(3) 0.8802(4) 0.0933(3) 0.044 Uani 0.37 1 d P A 1 C58A C 0.8305(4) 0.8341(5) 0.0323(4) 0.043 Uani 0.37 1 d P A 1 H92A H 0.8623 0.7754 0.0516 0.052 Uiso 0.37 1 calc PR A 1 H93A H 0.8257 0.8450 -0.0135 0.052 Uiso 0.37 1 calc PR A 1 C59A C 0.8694(5) 0.8778(6) 0.0308(4) 0.058 Uani 0.37 1 d P A 1 H95A H 0.8462 0.9341 0.0004 0.070 Uiso 0.37 1 calc PR A 1 H94A H 0.9236 0.8531 0.0128 0.070 Uiso 0.37 1 calc PR A 1 C60A C 0.9347(14) 0.8257(17) 0.1277(16) 0.081 Uiso 0.37 1 d P A 1 H96A H 0.9362 0.7709 0.1475 0.121 Uiso 0.37 1 calc PR A 1 H97A H 0.9325 0.8440 0.1622 0.121 Uiso 0.37 1 calc PR A 1 H98A H 0.9811 0.8251 0.0968 0.121 Uiso 0.37 1 calc PR A 1 O10B O 0.86593(14) 0.83649(17) 0.11299(13) 0.031 Uani 0.63 1 d P A 2 C58B C 0.8179(3) 0.7944(3) 0.0598(3) 0.055 Uani 0.63 1 d P A 2 H93B H 0.8210 0.7904 0.0171 0.066 Uiso 0.63 1 calc PR A 2 H92B H 0.8229 0.7415 0.0945 0.066 Uiso 0.63 1 calc PR A 2 C59B C 0.8787(2) 0.8133(3) 0.0589(2) 0.043 Uani 0.63 1 d P A 2 H94B H 0.9283 0.7653 0.0601 0.051 Uiso 0.63 1 calc PR A 2 H95B H 0.8819 0.8581 0.0176 0.051 Uiso 0.63 1 calc PR A 2 C60B C 0.9325(5) 0.8252(9) 0.1287(9) 0.063 Uani 0.63 1 d P A 2 H96B H 0.9711 0.7700 0.1321 0.095 Uiso 0.63 1 calc PR A 2 H97B H 0.9223 0.8328 0.1708 0.095 Uiso 0.63 1 calc PR A 2 H98B H 0.9516 0.8646 0.0944 0.095 Uiso 0.63 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.019 0.015 0.020 -0.005 -0.004 -0.006 O1 0.021 0.030 0.027 -0.006 -0.008 -0.009 C1 0.013 0.024 0.022 -0.009 0.001 -0.006 Sr2 0.019 0.018 0.020 -0.005 -0.005 -0.007 O2 0.027 0.018 0.027 -0.003 -0.009 -0.004 C2 0.017 0.026 0.019 -0.009 0.001 -0.009 Sr3 0.019 0.019 0.021 -0.008 -0.001 -0.007 O3 0.033 0.028 0.025 -0.005 0.001 -0.009 C3 0.021 0.034 0.020 -0.009 -0.003 -0.008 Sr4 0.014 0.017 0.016 -0.007 -0.002 -0.003 O4 0.035 0.022 0.031 -0.011 -0.002 -0.006 C4 0.023 0.045 0.031 -0.020 0.000 -0.015 O5 0.033 0.032 0.026 -0.010 0.001 -0.014 C5 0.026 0.031 0.043 -0.021 0.003 -0.014 O6 0.034 0.035 0.037 -0.011 -0.004 -0.022 C6 0.018 0.025 0.030 -0.009 0.003 -0.008 O7 0.028 0.020 0.023 -0.006 -0.008 -0.006 C7 0.027 0.025 0.030 -0.005 -0.006 -0.011 O8 0.045 0.034 0.051 -0.013 -0.027 -0.011 C8 0.049 0.042 0.038 -0.003 -0.001 -0.028 O9 0.049 0.032 0.038 -0.020 -0.003 -0.013 C9 0.044 0.033 0.065 -0.023 0.003 -0.014 C10 0.025 0.024 0.050 -0.003 -0.004 -0.008 O11 0.032 0.021 0.042 -0.002 0.003 -0.007 C11 0.038 0.045 0.038 0.012 -0.003 -0.012 O12 0.022 0.027 0.029 -0.006 -0.002 -0.011 C12 0.043 0.024 0.098 -0.006 -0.016 -0.009 O13 0.028 0.022 0.040 -0.012 -0.006 -0.003 C13 0.022 0.020 0.019 -0.004 -0.002 -0.005 O14 0.031 0.042 0.039 -0.016 -0.004 -0.021 C14 0.022 0.023 0.020 -0.007 0.002 -0.009 O15 0.048 0.033 0.027 -0.014 -0.008 -0.014 C15 0.035 0.019 0.022 -0.003 -0.001 -0.010 O16 0.029 0.032 0.039 -0.018 -0.004 -0.002 C16 0.039 0.023 0.025 -0.001 -0.013 -0.004 O17 0.095 0.050 0.029 -0.005 -0.002 -0.052 C17 0.041 0.034 0.034 -0.006 -0.017 -0.012 O18 0.039 0.041 0.104 -0.014 -0.016 -0.025 C18 0.038 0.025 0.031 -0.004 -0.010 -0.013 O19 0.026 0.018 0.022 -0.006 -0.005 -0.001 C19 0.023 0.025 0.030 -0.009 -0.001 -0.010 O20 0.020 0.025 0.022 -0.006 -0.005 -0.008 C20 0.043 0.045 0.045 -0.011 0.000 -0.030 O21 0.020 0.041 0.025 -0.019 -0.001 -0.008 C21 0.029 0.039 0.029 -0.012 -0.003 -0.015 O22 0.019 0.044 0.028 -0.020 0.000 -0.009 C22 0.057 0.031 0.046 -0.003 -0.024 -0.020 O23 0.024 0.032 0.025 -0.016 0.005 -0.013 C23 0.131 0.067 0.071 -0.036 0.036 -0.066 O24 0.020 0.033 0.034 -0.017 -0.003 -0.007 C24 0.094 0.058 0.057 -0.022 -0.004 -0.049 O25 0.033 0.022 0.042 -0.011 -0.004 -0.011 C25 0.037 0.037 0.032 0.004 0.002 -0.010 O26 0.035 0.035 0.051 -0.006 -0.008 -0.017 C26 0.032 0.041 0.027 -0.014 -0.001 -0.014 C27 0.030 0.035 0.036 -0.020 0.001 -0.009 C28 0.056 0.023 0.041 -0.008 -0.013 -0.005 C29 0.053 0.055 0.040 -0.031 0.005 -0.020 C30 0.050 0.041 0.029 -0.006 0.005 -0.023 C31 0.040 0.052 0.052 -0.016 0.008 -0.033 C32 0.061 0.056 0.058 -0.020 -0.015 -0.037 C33 0.022 0.020 0.016 -0.004 -0.001 -0.009 C34 0.025 0.021 0.018 -0.004 -0.003 -0.011 C35 0.027 0.029 0.025 -0.006 -0.009 -0.011 C36 0.029 0.022 0.033 -0.004 -0.012 -0.004 C37 0.031 0.021 0.028 -0.009 -0.003 -0.008 C38 0.024 0.023 0.018 -0.007 0.000 -0.010 C39 0.036 0.023 0.023 -0.005 -0.006 -0.016 C40 0.040 0.027 0.029 -0.012 -0.003 -0.013 C41 0.046 0.036 0.044 -0.015 -0.012 -0.020 C42 0.029 0.028 0.026 -0.012 -0.004 -0.011 C43 0.042 0.045 0.025 -0.016 -0.004 -0.017 C44 0.044 0.035 0.046 -0.019 -0.013 -0.014 C45 0.033 0.032 0.055 -0.025 -0.025 0.005 C46 0.033 0.035 0.068 -0.032 -0.022 0.000 C47 0.031 0.058 0.091 -0.053 -0.022 0.001 C48 0.032 0.081 0.088 -0.064 -0.028 0.008 C49 0.046 0.076 0.058 -0.045 -0.032 0.019 C50 0.040 0.046 0.056 -0.026 -0.026 0.008 C51 0.058 0.062 0.047 -0.011 -0.020 -0.005 C52 0.087 0.111 0.132 -0.061 0.011 -0.038 C53 0.163 0.192 0.092 0.034 -0.044 -0.078 C54 0.051 0.040 0.078 -0.021 -0.026 -0.018 C55 0.063 0.040 0.122 -0.022 -0.036 -0.017 C56 0.080 0.070 0.071 -0.026 -0.015 -0.018 C57 0.131 0.068 0.061 -0.014 -0.029 -0.066 C61 0.061 0.029 0.078 0.006 0.008 0.004 C62 0.038 0.035 0.035 -0.002 0.003 -0.015 C63 0.032 0.033 0.036 -0.011 0.005 -0.018 C64 0.022 0.037 0.034 -0.008 -0.004 -0.008 C65 0.023 0.021 0.034 -0.012 -0.010 -0.006 C66 0.025 0.021 0.030 -0.008 -0.010 -0.008 C67 0.024 0.027 0.031 -0.015 -0.002 -0.009 C68 0.027 0.021 0.037 -0.013 -0.008 -0.004 C69 0.030 0.021 0.032 -0.007 -0.009 -0.009 C70 0.026 0.026 0.028 -0.012 -0.006 -0.011 C71 0.036 0.027 0.034 -0.005 -0.008 -0.014 C72 0.069 0.068 0.044 0.014 -0.030 -0.040 C73 0.047 0.036 0.043 -0.004 0.001 -0.023 C74 0.033 0.031 0.031 -0.014 -0.002 -0.010 C75 0.052 0.148 0.047 -0.058 -0.018 0.015 C76 0.089 0.096 0.090 -0.057 0.049 -0.068 C77 0.025 0.022 0.046 -0.012 -0.006 -0.009 C78 0.040 0.041 0.070 -0.031 0.010 -0.025 C79 0.033 0.049 0.108 -0.045 0.017 -0.024 C80 0.033 0.043 0.110 -0.029 -0.018 -0.018 C81 0.039 0.033 0.071 -0.014 -0.027 -0.013 C82 0.032 0.021 0.044 -0.006 -0.016 -0.010 C83 0.076 0.087 0.077 -0.054 0.037 -0.062 C84 0.213 0.114 0.049 -0.023 -0.006 -0.115 C85 0.104 0.188 0.138 -0.121 0.075 -0.105 C86 0.042 0.035 0.032 -0.007 -0.014 -0.018 C87 0.047 0.047 0.048 -0.022 -0.003 -0.016 C88 0.080 0.069 0.044 0.008 -0.025 -0.037 C89 0.094 0.045 0.054 -0.014 -0.041 -0.014 C90 0.041 0.048 0.040 -0.031 0.001 -0.012 C91 0.034 0.062 0.048 -0.040 0.002 -0.006 C92 0.041 0.042 0.056 -0.020 -0.016 0.008 C93 0.106 0.055 0.032 -0.006 -0.008 -0.037 C94 0.077 0.049 0.067 -0.009 0.012 -0.046 C95 0.159 0.081 0.134 0.017 -0.065 -0.093 C96 0.061 0.098 0.174 -0.051 -0.042 -0.039 C97 0.017 0.018 0.022 -0.007 -0.004 -0.006 C98 0.020 0.019 0.020 -0.007 -0.002 -0.006 C99 0.023 0.020 0.026 -0.010 -0.004 -0.004 C100 0.032 0.017 0.028 -0.003 -0.010 -0.004 C101 0.031 0.024 0.019 -0.003 -0.004 -0.011 C102 0.018 0.022 0.021 -0.008 -0.001 -0.008 C103 0.033 0.020 0.021 -0.008 -0.003 -0.002 C104 0.066 0.041 0.034 -0.017 -0.019 -0.008 C105 0.043 0.030 0.032 -0.011 0.013 -0.010 C106 0.023 0.028 0.021 -0.009 0.001 -0.004 C107 0.035 0.044 0.033 -0.021 -0.002 -0.009 C108 0.023 0.065 0.034 -0.021 0.002 -0.010 C109 0.019 0.025 0.016 -0.008 0.001 -0.010 C110 0.026 0.027 0.028 -0.011 0.002 -0.013 C111 0.037 0.043 0.041 -0.024 0.004 -0.024 C112 0.033 0.057 0.037 -0.024 -0.006 -0.020 C113 0.023 0.043 0.026 -0.011 -0.007 -0.009 C114 0.019 0.027 0.019 -0.008 0.000 -0.008 C115 0.038 0.023 0.049 -0.008 -0.005 -0.014 C116 0.073 0.035 0.043 0.006 -0.013 -0.024 C117 0.052 0.032 0.087 -0.024 0.000 -0.020 C118 0.022 0.022 0.026 -0.006 -0.003 -0.005 C119 0.030 0.028 0.057 -0.014 -0.004 -0.003 C120 0.043 0.037 0.028 -0.004 -0.001 -0.021 C121 0.027 0.062 0.044 -0.031 -0.007 -0.012 C122 0.027 0.048 0.028 -0.025 0.005 -0.012 C123 0.022 0.039 0.033 -0.022 0.006 -0.009 C124 0.020 0.081 0.038 -0.031 0.002 -0.015 C125 0.032 0.031 0.020 -0.011 0.001 -0.013 C126 0.022 0.034 0.032 -0.014 0.007 -0.014 C127 0.023 0.033 0.041 -0.017 0.003 -0.014 C128 0.024 0.038 0.042 -0.021 -0.012 -0.004 C129 0.048 0.029 0.046 -0.003 -0.021 -0.014 C130 0.037 0.026 0.054 -0.021 0.005 -0.013 C131 0.045 0.027 0.045 -0.015 -0.007 -0.014 C132 0.040 0.045 0.082 -0.021 -0.006 -0.024 O10A 0.022 0.066 0.051 -0.034 -0.001 -0.012 C58A 0.048 0.052 0.039 -0.032 0.019 -0.027 C59A 0.042 0.089 0.053 -0.047 0.014 -0.026 O10B 0.022 0.033 0.037 -0.017 -0.001 -0.008 C58B 0.053 0.052 0.060 -0.042 -0.005 -0.004 C59B 0.031 0.052 0.048 -0.036 0.007 -0.010 C60B 0.018 0.077 0.106 -0.059 -0.019 0.003 _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 O1 2.2937(14) . ? Sr1 O2 2.2979(14) . ? Sr1 O4 2.6039(15) . ? Sr1 O6 2.6207(15) . ? Sr1 O5 2.6218(15) . ? Sr1 O3 2.6677(15) . ? O1 C1 1.313(2) . ? C1 C2 1.416(3) . ? C1 C6 1.427(3) . ? Sr2 O8 2.2870(16) . ? Sr2 O7 2.3097(14) . ? Sr2 O10A 2.560(5) . ? Sr2 O12 2.6064(14) . ? Sr2 O11 2.6084(16) . ? Sr2 O10B 2.618(2) . ? Sr2 O9 2.6422(16) . ? Sr2 C59A 3.327(7) . ? O2 C13 1.308(2) . ? C2 C3 1.395(3) . ? C2 C7 1.511(3) . ? Sr3 O13 2.2868(15) . ? Sr3 O14 2.2987(15) . ? Sr3 O17 2.5724(18) . ? Sr3 O18 2.5907(17) . ? Sr3 O15 2.6010(16) . ? Sr3 O16 2.6321(16) . ? Sr3 C95 3.388(4) . ? O3 C26 1.419(3) . ? O3 C25 1.432(3) . ? C3 C4 1.379(3) . ? C3 H1 0.9500 . ? Sr4 O19 2.3169(14) . ? Sr4 O20 2.3558(14) . ? Sr4 O23 2.6379(14) . ? Sr4 O22 2.6540(14) . ? Sr4 O25 2.6575(15) . ? Sr4 O24 2.6908(14) . ? Sr4 O21 2.7039(14) . ? O4 C27 1.426(3) . ? O4 C28 1.436(3) . ? C4 C5 1.378(3) . ? C4 H2 0.9500 . ? O5 C30 1.419(3) . ? O5 C29 1.421(3) . ? C5 C6 1.389(3) . ? C5 H3 0.9500 . ? O6 C31 1.425(3) . ? O6 C32 1.439(3) . ? C6 C10 1.515(3) . ? O7 C33 1.309(2) . ? C7 C8 1.528(3) . ? C7 C9 1.529(3) . ? C7 H4 1.0000 . ? O8 C45 1.314(3) . ? C8 H5 0.9800 . ? C8 H6 0.9800 . ? C8 H7 0.9800 . ? O9 C58B 1.375(5) . ? O9 C57 1.406(4) . ? O9 C58A 1.569(7) . ? C9 H8 0.9800 . ? C9 H9 0.9800 . ? C9 H10 0.9800 . ? C10 C11 1.526(4) . ? C10 C12 1.527(4) . ? C10 H11 1.0000 . ? O11 C61 1.408(3) . ? O11 C62 1.434(3) . ? C11 H12 0.9800 . ? C11 H13 0.9800 . ? C11 H14 0.9800 . ? O12 C63 1.428(3) . ? O12 C64 1.430(3) . ? C12 H15 0.9800 . ? C12 H16 0.9800 . ? C12 H17 0.9800 . ? O13 C65 1.315(2) . ? C13 C18 1.418(3) . ? C13 C14 1.420(3) . ? O14 C77 1.316(3) . ? C14 C15 1.388(3) . ? C14 C19 1.516(3) . ? O15 C90 1.414(3) . ? O15 C89 1.440(3) . ? C15 C16 1.381(3) . ? C15 H18 0.9500 . ? O16 C92 1.426(3) . ? O16 C91 1.432(3) . ? C16 C17 1.378(3) . ? C16 H19 0.9500 . ? O17 C93 1.405(4) . ? O17 C94 1.419(3) . ? C17 C18 1.392(3) . ? C17 H20 0.9500 . ? O18 C96 1.348(4) . ? O18 C95 1.404(4) . ? C18 C22 1.522(3) . ? O19 C97 1.305(2) . ? C19 C21 1.527(3) . ? C19 C20 1.527(3) . ? C19 H21 1.0000 . ? O20 C109 1.314(2) . ? C20 H22 0.9800 . ? C20 H23 0.9800 . ? C20 H24 0.9800 . ? O21 C121 1.429(3) . ? O21 C122 1.431(3) . ? C21 H25 0.9800 . ? C21 H26 0.9800 . ? C21 H27 0.9800 . ? O22 C123 1.422(3) . ? O22 C124 1.429(3) . ? C22 C23 1.470(4) . ? C22 C24 1.505(4) . ? C22 H28 1.0000 . ? O23 C125 1.422(2) . ? O23 C126 1.429(2) . ? C23 H29 0.9800 . ? C23 H30 0.9800 . ? C23 H31 0.9800 . ? O24 C127 1.424(3) . ? O24 C128 1.432(3) . ? C24 H32 0.9800 . ? C24 H33 0.9800 . ? C24 H34 0.9800 . ? O25 C129 1.426(3) . ? O25 C130 1.435(3) . ? C25 H35 0.9800 . ? C25 H36 0.9800 . ? C25 H37 0.9800 . ? O26 C131 1.413(3) . ? O26 C132 1.416(3) . ? C26 C27 1.491(3) . ? C26 H38 0.9900 . ? C26 H39 0.9900 . ? C27 H40 0.9900 . ? C27 H41 0.9900 . ? C28 H42 0.9800 . ? C28 H43 0.9800 . ? C28 H44 0.9800 . ? C29 H45 0.9800 . ? C29 H46 0.9800 . ? C29 H47 0.9800 . ? C30 C31 1.483(4) . ? C30 H48 0.9900 . ? C30 H49 0.9900 . ? C31 H50 0.9900 . ? C31 H51 0.9900 . ? C32 H52 0.9800 . ? C32 H53 0.9800 . ? C32 H54 0.9800 . ? C33 C34 1.422(3) . ? C33 C38 1.424(3) . ? C34 C35 1.391(3) . ? C34 C39 1.517(3) . ? C35 C36 1.388(3) . ? C35 H55 0.9500 . ? C36 C37 1.382(3) . ? C36 H56 0.9500 . ? C37 C38 1.386(3) . ? C37 H57 0.9500 . ? C38 C42 1.520(3) . ? C39 C41 1.525(3) . ? C39 C40 1.531(3) . ? C39 H58 1.0000 . ? C40 H59 0.9800 . ? C40 H60 0.9800 . ? C40 H61 0.9800 . ? C41 H62 0.9800 . ? C41 H63 0.9800 . ? C41 H64 0.9800 . ? C42 C43 1.528(3) . ? C42 C44 1.528(3) . ? C42 H65 1.0000 . ? C43 H66 0.9800 . ? C43 H67 0.9800 . ? C43 H68 0.9800 . ? C44 H69 0.9800 . ? C44 H70 0.9800 . ? C44 H71 0.9800 . ? C45 C50 1.411(4) . ? C45 C46 1.419(4) . ? C46 C47 1.394(3) . ? C46 C54 1.504(4) . ? C47 C48 1.370(5) . ? C47 H72 0.9500 . ? C48 C49 1.379(5) . ? C48 H73 0.9500 . ? C49 C50 1.403(4) . ? C49 H74 0.9500 . ? C50 C51 1.513(5) . ? C51 C52 1.467(5) . ? C51 C53 1.479(6) . ? C51 H82 1.0000 . ? C52 H83 0.9800 . ? C52 H84 0.9800 . ? C52 H85 0.9800 . ? C53 H86 0.9800 . ? C53 H87 0.9800 . ? C53 H88 0.9800 . ? C54 C55 1.526(4) . ? C54 C56 1.529(5) . ? C54 H75 1.0000 . ? C55 H76 0.9800 . ? C55 H77 0.9800 . ? C55 H78 0.9800 . ? C56 H79 0.9800 . ? C56 H80 0.9800 . ? C56 H81 0.9800 . ? C57 H89 0.9800 . ? C57 H90 0.9800 . ? C57 H91 0.9800 . ? C61 H100 0.9800 . ? C61 H99 0.9800 . ? C61 H101 0.9800 . ? C62 C63 1.479(3) . ? C62 H102 0.9900 . ? C62 H103 0.9900 . ? C63 H104 0.9900 . ? C63 H105 0.9900 . ? C64 H106 0.9800 . ? C64 H107 0.9800 . ? C64 H108 0.9800 . ? C65 C66 1.420(3) . ? C65 C70 1.423(3) . ? C66 C67 1.386(3) . ? C66 C71 1.517(3) . ? C67 C68 1.381(3) . ? C67 H109 0.9500 . ? C68 C69 1.380(3) . ? C68 H110 0.9500 . ? C69 C70 1.387(3) . ? C69 H111 0.9500 . ? C70 C74 1.520(3) . ? C71 C73 1.521(3) . ? C71 C72 1.523(4) . ? C71 H112 1.0000 . ? C72 H113 0.9800 . ? C72 H114 0.9800 . ? C72 H115 0.9800 . ? C73 H116 0.9800 . ? C73 H117 0.9800 . ? C73 H118 0.9800 . ? C74 C75 1.488(4) . ? C74 C76 1.525(4) . ? C74 H119 1.0000 . ? C75 H120 0.9800 . ? C75 H121 0.9800 . ? C75 H122 0.9800 . ? C76 H123 0.9800 . ? C76 H124 0.9800 . ? C76 H125 0.9800 . ? C77 C82 1.414(3) . ? C77 C78 1.417(3) . ? C78 C79 1.390(4) . ? C78 C83 1.501(4) . ? C79 C80 1.379(5) . ? C79 H126 0.9500 . ? C80 C81 1.374(4) . ? C80 H127 0.9500 . ? C81 C82 1.391(3) . ? C81 H128 0.9500 . ? C82 C86 1.510(3) . ? C83 C84 1.506(6) . ? C83 C85 1.545(5) . ? C83 H129 1.0000 . ? C84 H130 0.9800 . ? C84 H131 0.9800 . ? C84 H132 0.9800 . ? C85 H133 0.9800 . ? C85 H134 0.9800 . ? C85 H135 0.9800 . ? C86 C87 1.523(4) . ? C86 C88 1.529(4) . ? C86 H136 1.0000 . ? C87 H137 0.9800 . ? C87 H138 0.9800 . ? C87 H139 0.9800 . ? C88 H140 0.9800 . ? C88 H141 0.9800 . ? C88 H142 0.9800 . ? C89 H143 0.9800 . ? C89 H144 0.9800 . ? C89 H145 0.9800 . ? C90 C91 1.486(4) . ? C90 H146 0.9900 . ? C90 H147 0.9900 . ? C91 H148 0.9900 . ? C91 H149 0.9900 . ? C92 H150 0.9800 . ? C92 H151 0.9800 . ? C92 H152 0.9800 . ? C93 H153 0.9800 . ? C93 H154 0.9800 . ? C93 H155 0.9800 . ? C94 C95 1.355(5) . ? C94 H156 0.9900 . ? C94 H157 0.9900 . ? C95 H158 0.9900 . ? C95 H159 0.9900 . ? C96 H160 0.9800 . ? C96 H161 0.9800 . ? C96 H162 0.9800 . ? C97 C102 1.420(3) . ? C97 C98 1.424(3) . ? C98 C99 1.387(3) . ? C98 C103 1.511(3) . ? C99 C100 1.382(3) . ? C99 H163 0.9500 . ? C100 C101 1.384(3) . ? C100 H164 0.9500 . ? C101 C102 1.387(3) . ? C101 H165 0.9500 . ? C102 C106 1.514(3) . ? C103 C104 1.527(3) . ? C103 C105 1.530(3) . ? C103 H166 1.0000 . ? C104 H167 0.9800 . ? C104 H168 0.9800 . ? C104 H169 0.9800 . ? C105 H170 0.9800 . ? C105 H171 0.9800 . ? C105 H172 0.9800 . ? C106 C107 1.524(3) . ? C106 C108 1.530(3) . ? C106 H173 1.0000 . ? C107 H174 0.9800 . ? C107 H175 0.9800 . ? C107 H176 0.9800 . ? C108 H177 0.9800 . ? C108 H178 0.9800 . ? C108 H179 0.9800 . ? C109 C110 1.422(3) . ? C109 C114 1.425(3) . ? C110 C111 1.389(3) . ? C110 C115 1.519(3) . ? C111 C112 1.380(4) . ? C111 H180 0.9500 . ? C112 C113 1.383(4) . ? C112 H181 0.9500 . ? C113 C114 1.389(3) . ? C113 H182 0.9500 . ? C114 C118 1.510(3) . ? C115 C116 1.525(4) . ? C115 C117 1.532(4) . ? C115 H183 1.0000 . ? C116 H184 0.9800 . ? C116 H185 0.9800 . ? C116 H186 0.9800 . ? C117 H187 0.9800 . ? C117 H188 0.9800 . ? C117 H189 0.9800 . ? C118 C120 1.529(3) . ? C118 C119 1.530(3) . ? C118 H190 1.0000 . ? C119 H191 0.9800 . ? C119 H192 0.9800 . ? C119 H193 0.9800 . ? C120 H194 0.9800 . ? C120 H195 0.9800 . ? C120 H196 0.9800 . ? C121 H197 0.9800 . ? C121 H198 0.9800 . ? C121 H199 0.9800 . ? C122 C123 1.484(3) . ? C122 H200 0.9900 . ? C122 H201 0.9900 . ? C123 H202 0.9900 . ? C123 H203 0.9900 . ? C124 H204 0.9800 . ? C124 H205 0.9800 . ? C124 H206 0.9800 . ? C125 H207 0.9800 . ? C125 H208 0.9800 . ? C125 H209 0.9800 . ? C126 C127 1.496(3) . ? C126 H210 0.9900 . ? C126 H211 0.9900 . ? C127 H212 0.9900 . ? C127 H213 0.9900 . ? C128 H214 0.9800 . ? C128 H215 0.9800 . ? C128 H216 0.9800 . ? C129 H217 0.9800 . ? C129 H218 0.9800 . ? C129 H219 0.9800 . ? C130 C131 1.502(3) . ? C130 H220 0.9900 . ? C130 H221 0.9900 . ? C131 H222 0.9900 . ? C131 H223 0.9900 . ? C132 H224 0.9800 . ? C132 H225 0.9800 . ? C132 H226 0.9800 . ? O10A C59A 1.433(9) . ? O10A C60A 1.44(3) . ? C58A C59A 1.410(11) . ? C58A H92A 0.9900 . ? C58A H93A 0.9900 . ? C59A H95A 0.9900 . ? C59A H94A 0.9900 . ? C60A H96A 0.9800 . ? C60A H97A 0.9800 . ? C60A H98A 0.9800 . ? O10B C60B 1.368(11) . ? O10B C59B 1.408(5) . ? C58B C59B 1.431(7) . ? C58B H93B 0.9900 . ? C58B H92B 0.9900 . ? C59B H94B 0.9900 . ? C59B H95B 0.9900 . ? C60B H96B 0.9800 . ? C60B H97B 0.9800 . ? C60B H98B 0.9800 . ? 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 O1 Sr1 O2 117.87(5) . . ? O1 Sr1 O4 97.17(5) . . ? O2 Sr1 O4 135.04(5) . . ? O1 Sr1 O6 118.76(5) . . ? O2 Sr1 O6 108.63(5) . . ? O4 Sr1 O6 73.02(5) . . ? O1 Sr1 O5 82.00(5) . . ? O2 Sr1 O5 87.04(5) . . ? O4 Sr1 O5 127.32(5) . . ? O6 Sr1 O5 62.35(5) . . ? O1 Sr1 O3 108.05(5) . . ? O2 Sr1 O3 79.77(5) . . ? O4 Sr1 O3 62.23(5) . . ? O6 Sr1 O3 117.80(5) . . ? O5 Sr1 O3 166.08(5) . . ? C1 O1 Sr1 175.76(14) . . ? O1 C1 C2 121.45(19) . . ? O1 C1 C6 120.31(19) . . ? C2 C1 C6 118.23(19) . . ? O8 Sr2 O7 110.57(6) . . ? O8 Sr2 O10A 79.50(12) . . ? O7 Sr2 O10A 104.59(14) . . ? O8 Sr2 O12 112.13(6) . . ? O7 Sr2 O12 84.67(5) . . ? O10A Sr2 O12 161.98(13) . . ? O8 Sr2 O11 99.91(6) . . ? O7 Sr2 O11 142.14(5) . . ? O10A Sr2 O11 102.56(14) . . ? O12 Sr2 O11 62.81(5) . . ? O8 Sr2 O10B 84.64(7) . . ? O7 Sr2 O10B 119.11(7) . . ? O10A Sr2 O10B 17.93(12) . . ? O12 Sr2 O10B 145.05(7) . . ? O11 Sr2 O10B 84.77(7) . . ? O8 Sr2 O9 143.50(6) . . ? O7 Sr2 O9 93.00(5) . . ? O10A Sr2 O9 67.49(12) . . ? O12 Sr2 O9 97.01(5) . . ? O11 Sr2 O9 73.69(6) . . ? O10B Sr2 O9 59.23(7) . . ? O8 Sr2 C59A 102.48(15) . . ? O7 Sr2 C59A 90.19(18) . . ? O10A Sr2 C59A 23.95(18) . . ? O12 Sr2 C59A 144.61(15) . . ? O11 Sr2 C59A 104.96(18) . . ? O10B Sr2 C59A 29.91(18) . . ? O9 Sr2 C59A 48.22(15) . . ? C13 O2 Sr1 166.47(14) . . ? C3 C2 C1 119.50(19) . . ? C3 C2 C7 120.17(19) . . ? C1 C2 C7 120.29(18) . . ? O13 Sr3 O14 103.68(6) . . ? O13 Sr3 O17 128.14(7) . . ? O14 Sr3 O17 84.34(6) . . ? O13 Sr3 O18 86.61(6) . . ? O14 Sr3 O18 145.31(7) . . ? O17 Sr3 O18 64.07(7) . . ? O13 Sr3 O15 87.06(6) . . ? O14 Sr3 O15 131.02(6) . . ? O17 Sr3 O15 125.85(6) . . ? O18 Sr3 O15 81.81(7) . . ? O13 Sr3 O16 149.01(6) . . ? O14 Sr3 O16 96.04(6) . . ? O17 Sr3 O16 76.92(6) . . ? O18 Sr3 O16 90.63(6) . . ? O15 Sr3 O16 62.02(5) . . ? O13 Sr3 C95 107.26(10) . . ? O14 Sr3 C95 127.82(9) . . ? O17 Sr3 C95 43.55(9) . . ? O18 Sr3 C95 22.49(9) . . ? O15 Sr3 C95 91.81(10) . . ? O16 Sr3 C95 77.58(11) . . ? C26 O3 C25 111.78(19) . . ? C26 O3 Sr1 112.27(13) . . ? C25 O3 Sr1 119.82(14) . . ? C4 C3 C2 121.9(2) . . ? C4 C3 H1 119.0 . . ? C2 C3 H1 119.0 . . ? O19 Sr4 O20 106.16(5) . . ? O19 Sr4 O23 92.53(5) . . ? O20 Sr4 O23 77.63(5) . . ? O19 Sr4 O22 105.64(5) . . ? O20 Sr4 O22 80.66(5) . . ? O23 Sr4 O22 154.86(5) . . ? O19 Sr4 O25 156.98(5) . . ? O20 Sr4 O25 93.09(5) . . ? O23 Sr4 O25 79.14(5) . . ? O22 Sr4 O25 89.59(5) . . ? O19 Sr4 O24 80.18(5) . . ? O20 Sr4 O24 139.82(5) . . ? O23 Sr4 O24 62.34(5) . . ? O22 Sr4 O24 136.96(5) . . ? O25 Sr4 O24 76.94(5) . . ? O19 Sr4 O21 95.76(5) . . ? O20 Sr4 O21 140.79(5) . . ? O23 Sr4 O21 134.31(4) . . ? O22 Sr4 O21 62.06(4) . . ? O25 Sr4 O21 75.94(5) . . ? O24 Sr4 O21 74.99(4) . . ? C27 O4 C28 112.27(18) . . ? C27 O4 Sr1 120.33(13) . . ? C28 O4 Sr1 122.12(14) . . ? C5 C4 C3 118.9(2) . . ? C5 C4 H2 120.5 . . ? C3 C4 H2 120.5 . . ? C30 O5 C29 112.19(19) . . ? C30 O5 Sr1 115.05(14) . . ? C29 O5 Sr1 116.36(14) . . ? C4 C5 C6 121.8(2) . . ? C4 C5 H3 119.1 . . ? C6 C5 H3 119.1 . . ? C31 O6 C32 112.23(19) . . ? C31 O6 Sr1 118.39(14) . . ? C32 O6 Sr1 122.81(15) . . ? C5 C6 C1 119.6(2) . . ? C5 C6 C10 121.8(2) . . ? C1 C6 C10 118.6(2) . . ? C33 O7 Sr2 161.96(13) . . ? C2 C7 C8 112.02(19) . . ? C2 C7 C9 110.95(19) . . ? C8 C7 C9 109.9(2) . . ? C2 C7 H4 107.9 . . ? C8 C7 H4 107.9 . . ? C9 C7 H4 107.9 . . ? C45 O8 Sr2 174.27(18) . . ? C7 C8 H5 109.5 . . ? C7 C8 H6 109.5 . . ? H5 C8 H6 109.5 . . ? C7 C8 H7 109.5 . . ? H5 C8 H7 109.5 . . ? H6 C8 H7 109.5 . . ? C58B O9 C57 102.4(3) . . ? C58B O9 C58A 33.6(3) . . ? C57 O9 C58A 127.0(3) . . ? C58B O9 Sr2 123.0(2) . . ? C57 O9 Sr2 122.14(19) . . ? C58A O9 Sr2 110.0(3) . . ? C7 C9 H8 109.5 . . ? C7 C9 H9 109.5 . . ? H8 C9 H9 109.5 . . ? C7 C9 H10 109.5 . . ? H8 C9 H10 109.5 . . ? H9 C9 H10 109.5 . . ? C6 C10 C11 111.0(2) . . ? C6 C10 C12 113.4(2) . . ? C11 C10 C12 110.6(2) . . ? C6 C10 H11 107.2 . . ? C11 C10 H11 107.2 . . ? C12 C10 H11 107.2 . . ? C61 O11 C62 113.3(2) . . ? C61 O11 Sr2 128.67(17) . . ? C62 O11 Sr2 113.95(14) . . ? C10 C11 H12 109.5 . . ? C10 C11 H13 109.5 . . ? H12 C11 H13 109.5 . . ? C10 C11 H14 109.5 . . ? H12 C11 H14 109.5 . . ? H13 C11 H14 109.5 . . ? C63 O12 C64 110.70(17) . . ? C63 O12 Sr2 119.41(13) . . ? C64 O12 Sr2 123.66(13) . . ? C10 C12 H15 109.5 . . ? C10 C12 H16 109.5 . . ? H15 C12 H16 109.5 . . ? C10 C12 H17 109.5 . . ? H15 C12 H17 109.5 . . ? H16 C12 H17 109.5 . . ? C65 O13 Sr3 163.77(15) . . ? O2 C13 C18 120.79(19) . . ? O2 C13 C14 120.81(19) . . ? C18 C13 C14 118.39(19) . . ? C77 O14 Sr3 158.26(16) . . ? C15 C14 C13 119.7(2) . . ? C15 C14 C19 121.97(19) . . ? C13 C14 C19 118.32(18) . . ? C90 O15 C89 111.72(19) . . ? C90 O15 Sr3 119.31(14) . . ? C89 O15 Sr3 117.85(17) . . ? C16 C15 C14 121.5(2) . . ? C16 C15 H18 119.2 . . ? C14 C15 H18 119.2 . . ? C92 O16 C91 111.95(19) . . ? C92 O16 Sr3 121.87(15) . . ? C91 O16 Sr3 117.20(15) . . ? C17 C16 C15 119.1(2) . . ? C17 C16 H19 120.4 . . ? C15 C16 H19 120.4 . . ? C93 O17 C94 114.9(2) . . ? C93 O17 Sr3 126.39(18) . . ? C94 O17 Sr3 118.19(18) . . ? C16 C17 C18 121.7(2) . . ? C16 C17 H20 119.1 . . ? C18 C17 H20 119.1 . . ? C96 O18 C95 116.4(3) . . ? C96 O18 Sr3 129.9(2) . . ? C95 O18 Sr3 112.6(2) . . ? C17 C18 C13 119.4(2) . . ? C17 C18 C22 122.1(2) . . ? C13 C18 C22 118.5(2) . . ? C97 O19 Sr4 171.83(13) . . ? C14 C19 C21 110.65(17) . . ? C14 C19 C20 113.64(19) . . ? C21 C19 C20 109.9(2) . . ? C14 C19 H21 107.5 . . ? C21 C19 H21 107.5 . . ? C20 C19 H21 107.5 . . ? C109 O20 Sr4 167.41(13) . . ? C19 C20 H22 109.5 . . ? C19 C20 H23 109.5 . . ? H22 C20 H23 109.5 . . ? C19 C20 H24 109.5 . . ? H22 C20 H24 109.5 . . ? H23 C20 H24 109.5 . . ? C121 O21 C122 111.55(17) . . ? C121 O21 Sr4 126.91(13) . . ? C122 O21 Sr4 116.26(12) . . ? C19 C21 H25 109.5 . . ? C19 C21 H26 109.5 . . ? H25 C21 H26 109.5 . . ? C19 C21 H27 109.5 . . ? H25 C21 H27 109.5 . . ? H26 C21 H27 109.5 . . ? C123 O22 C124 111.29(18) . . ? C123 O22 Sr4 115.89(12) . . ? C124 O22 Sr4 119.50(13) . . ? C23 C22 C24 111.7(3) . . ? C23 C22 C18 111.2(3) . . ? C24 C22 C18 114.3(2) . . ? C23 C22 H28 106.3 . . ? C24 C22 H28 106.3 . . ? C18 C22 H28 106.3 . . ? C125 O23 C126 113.25(16) . . ? C125 O23 Sr4 120.55(12) . . ? C126 O23 Sr4 120.82(12) . . ? C22 C23 H29 109.5 . . ? C22 C23 H30 109.5 . . ? H29 C23 H30 109.5 . . ? C22 C23 H31 109.5 . . ? H29 C23 H31 109.5 . . ? H30 C23 H31 109.5 . . ? C127 O24 C128 112.45(17) . . ? C127 O24 Sr4 111.02(12) . . ? C128 O24 Sr4 118.30(13) . . ? C22 C24 H32 109.5 . . ? C22 C24 H33 109.5 . . ? H32 C24 H33 109.5 . . ? C22 C24 H34 109.5 . . ? H32 C24 H34 109.5 . . ? H33 C24 H34 109.5 . . ? C129 O25 C130 112.86(19) . . ? C129 O25 Sr4 115.42(13) . . ? C130 O25 Sr4 131.73(15) . . ? O3 C25 H35 109.5 . . ? O3 C25 H36 109.5 . . ? H35 C25 H36 109.5 . . ? O3 C25 H37 109.5 . . ? H35 C25 H37 109.5 . . ? H36 C25 H37 109.5 . . ? C131 O26 C132 112.9(2) . . ? O3 C26 C27 109.10(19) . . ? O3 C26 H38 109.9 . . ? C27 C26 H38 109.9 . . ? O3 C26 H39 109.9 . . ? C27 C26 H39 109.9 . . ? H38 C26 H39 108.3 . . ? O4 C27 C26 108.48(18) . . ? O4 C27 H40 110.0 . . ? C26 C27 H40 110.0 . . ? O4 C27 H41 110.0 . . ? C26 C27 H41 110.0 . . ? H40 C27 H41 108.4 . . ? O4 C28 H42 109.5 . . ? O4 C28 H43 109.5 . . ? H42 C28 H43 109.5 . . ? O4 C28 H44 109.5 . . ? H42 C28 H44 109.5 . . ? H43 C28 H44 109.5 . . ? O5 C29 H45 109.5 . . ? O5 C29 H46 109.5 . . ? H45 C29 H46 109.5 . . ? O5 C29 H47 109.5 . . ? H45 C29 H47 109.5 . . ? H46 C29 H47 109.5 . . ? O5 C30 C31 108.3(2) . . ? O5 C30 H48 110.0 . . ? C31 C30 H48 110.0 . . ? O5 C30 H49 110.0 . . ? C31 C30 H49 110.0 . . ? H48 C30 H49 108.4 . . ? O6 C31 C30 108.9(2) . . ? O6 C31 H50 109.9 . . ? C30 C31 H50 109.9 . . ? O6 C31 H51 109.9 . . ? C30 C31 H51 109.9 . . ? H50 C31 H51 108.3 . . ? O6 C32 H52 109.5 . . ? O6 C32 H53 109.5 . . ? H52 C32 H53 109.5 . . ? O6 C32 H54 109.5 . . ? H52 C32 H54 109.5 . . ? H53 C32 H54 109.5 . . ? O7 C33 C34 120.66(18) . . ? O7 C33 C38 120.82(18) . . ? C34 C33 C38 118.51(18) . . ? C35 C34 C33 119.46(19) . . ? C35 C34 C39 122.09(19) . . ? C33 C34 C39 118.45(18) . . ? C36 C35 C34 121.6(2) . . ? C36 C35 H55 119.2 . . ? C34 C35 H55 119.2 . . ? C37 C36 C35 119.1(2) . . ? C37 C36 H56 120.5 . . ? C35 C36 H56 120.5 . . ? C36 C37 C38 121.8(2) . . ? C36 C37 H57 119.1 . . ? C38 C37 H57 119.1 . . ? C37 C38 C33 119.54(19) . . ? C37 C38 C42 122.52(19) . . ? C33 C38 C42 117.93(18) . . ? C34 C39 C41 113.76(19) . . ? C34 C39 C40 111.79(17) . . ? C41 C39 C40 109.21(19) . . ? C34 C39 H58 107.3 . . ? C41 C39 H58 107.3 . . ? C40 C39 H58 107.3 . . ? C39 C40 H59 109.5 . . ? C39 C40 H60 109.5 . . ? H59 C40 H60 109.5 . . ? C39 C40 H61 109.5 . . ? H59 C40 H61 109.5 . . ? H60 C40 H61 109.5 . . ? C39 C41 H62 109.5 . . ? C39 C41 H63 109.5 . . ? H62 C41 H63 109.5 . . ? C39 C41 H64 109.5 . . ? H62 C41 H64 109.5 . . ? H63 C41 H64 109.5 . . ? C38 C42 C43 111.71(18) . . ? C38 C42 C44 113.33(19) . . ? C43 C42 C44 109.66(19) . . ? C38 C42 H65 107.3 . . ? C43 C42 H65 107.3 . . ? C44 C42 H65 107.3 . . ? C42 C43 H66 109.5 . . ? C42 C43 H67 109.5 . . ? H66 C43 H67 109.5 . . ? C42 C43 H68 109.5 . . ? H66 C43 H68 109.5 . . ? H67 C43 H68 109.5 . . ? C42 C44 H69 109.5 . . ? C42 C44 H70 109.5 . . ? H69 C44 H70 109.5 . . ? C42 C44 H71 109.5 . . ? H69 C44 H71 109.5 . . ? H70 C44 H71 109.5 . . ? O8 C45 C50 120.1(3) . . ? O8 C45 C46 121.2(2) . . ? C50 C45 C46 118.7(2) . . ? C47 C46 C45 119.1(3) . . ? C47 C46 C54 120.3(3) . . ? C45 C46 C54 120.5(2) . . ? C48 C47 C46 122.1(3) . . ? C48 C47 H72 119.0 . . ? C46 C47 H72 119.0 . . ? C47 C48 C49 119.3(3) . . ? C47 C48 H73 120.4 . . ? C49 C48 H73 120.4 . . ? C48 C49 C50 121.2(3) . . ? C48 C49 H74 119.4 . . ? C50 C49 H74 119.4 . . ? C49 C50 C45 119.5(3) . . ? C49 C50 C51 122.0(3) . . ? C45 C50 C51 118.5(2) . . ? C52 C51 C53 112.6(4) . . ? C52 C51 C50 109.5(3) . . ? C53 C51 C50 117.1(4) . . ? C52 C51 H82 105.6 . . ? C53 C51 H82 105.6 . . ? C50 C51 H82 105.6 . . ? C51 C52 H83 109.5 . . ? C51 C52 H84 109.5 . . ? H83 C52 H84 109.5 . . ? C51 C52 H85 109.5 . . ? H83 C52 H85 109.5 . . ? H84 C52 H85 109.5 . . ? C51 C53 H86 109.5 . . ? C51 C53 H87 109.5 . . ? H86 C53 H87 109.5 . . ? C51 C53 H88 109.5 . . ? H86 C53 H88 109.5 . . ? H87 C53 H88 109.5 . . ? C46 C54 C55 111.5(3) . . ? C46 C54 C56 112.8(3) . . ? C55 C54 C56 109.3(3) . . ? C46 C54 H75 107.7 . . ? C55 C54 H75 107.7 . . ? C56 C54 H75 107.7 . . ? C54 C55 H76 109.5 . . ? C54 C55 H77 109.5 . . ? H76 C55 H77 109.5 . . ? C54 C55 H78 109.5 . . ? H76 C55 H78 109.5 . . ? H77 C55 H78 109.5 . . ? C54 C56 H79 109.5 . . ? C54 C56 H80 109.5 . . ? H79 C56 H80 109.5 . . ? C54 C56 H81 109.5 . . ? H79 C56 H81 109.5 . . ? H80 C56 H81 109.5 . . ? O9 C57 H89 109.5 . . ? O9 C57 H90 109.5 . . ? H89 C57 H90 109.5 . . ? O9 C57 H91 109.5 . . ? H89 C57 H91 109.5 . . ? H90 C57 H91 109.5 . . ? O11 C61 H100 109.5 . . ? O11 C61 H99 109.5 . . ? H100 C61 H99 109.5 . . ? O11 C61 H101 109.5 . . ? H100 C61 H101 109.5 . . ? H99 C61 H101 109.5 . . ? O11 C62 C63 109.2(2) . . ? O11 C62 H102 109.8 . . ? C63 C62 H102 109.8 . . ? O11 C62 H103 109.8 . . ? C63 C62 H103 109.8 . . ? H102 C62 H103 108.3 . . ? O12 C63 C62 109.53(19) . . ? O12 C63 H104 109.8 . . ? C62 C63 H104 109.8 . . ? O12 C63 H105 109.8 . . ? C62 C63 H105 109.8 . . ? H104 C63 H105 108.2 . . ? O12 C64 H106 109.5 . . ? O12 C64 H107 109.5 . . ? H106 C64 H107 109.5 . . ? O12 C64 H108 109.5 . . ? H106 C64 H108 109.5 . . ? H107 C64 H108 109.5 . . ? O13 C65 C66 120.9(2) . . ? O13 C65 C70 120.6(2) . . ? C66 C65 C70 118.47(19) . . ? C67 C66 C65 119.7(2) . . ? C67 C66 C71 121.9(2) . . ? C65 C66 C71 118.38(19) . . ? C68 C67 C66 121.4(2) . . ? C68 C67 H109 119.3 . . ? C66 C67 H109 119.3 . . ? C69 C68 C67 119.3(2) . . ? C69 C68 H110 120.3 . . ? C67 C68 H110 120.3 . . ? C68 C69 C70 121.7(2) . . ? C68 C69 H111 119.1 . . ? C70 C69 H111 119.1 . . ? C69 C70 C65 119.4(2) . . ? C69 C70 C74 121.2(2) . . ? C65 C70 C74 119.47(19) . . ? C66 C71 C73 114.0(2) . . ? C66 C71 C72 110.8(2) . . ? C73 C71 C72 110.9(2) . . ? C66 C71 H112 106.9 . . ? C73 C71 H112 106.9 . . ? C72 C71 H112 106.9 . . ? C71 C72 H113 109.5 . . ? C71 C72 H114 109.5 . . ? H113 C72 H114 109.5 . . ? C71 C72 H115 109.5 . . ? H113 C72 H115 109.5 . . ? H114 C72 H115 109.5 . . ? C71 C73 H116 109.5 . . ? C71 C73 H117 109.5 . . ? H116 C73 H117 109.5 . . ? C71 C73 H118 109.5 . . ? H116 C73 H118 109.5 . . ? H117 C73 H118 109.5 . . ? C75 C74 C70 112.0(2) . . ? C75 C74 C76 112.3(3) . . ? C70 C74 C76 112.0(2) . . ? C75 C74 H119 106.7 . . ? C70 C74 H119 106.7 . . ? C76 C74 H119 106.7 . . ? C74 C75 H120 109.5 . . ? C74 C75 H121 109.5 . . ? H120 C75 H121 109.5 . . ? C74 C75 H122 109.5 . . ? H120 C75 H122 109.5 . . ? H121 C75 H122 109.5 . . ? C74 C76 H123 109.5 . . ? C74 C76 H124 109.5 . . ? H123 C76 H124 109.5 . . ? C74 C76 H125 109.5 . . ? H123 C76 H125 109.5 . . ? H124 C76 H125 109.5 . . ? O14 C77 C82 121.1(2) . . ? O14 C77 C78 119.8(2) . . ? C82 C77 C78 119.2(2) . . ? C79 C78 C77 118.8(3) . . ? C79 C78 C83 123.3(3) . . ? C77 C78 C83 117.9(2) . . ? C80 C79 C78 122.1(3) . . ? C80 C79 H126 118.9 . . ? C78 C79 H126 118.9 . . ? C81 C80 C79 118.9(2) . . ? C81 C80 H127 120.6 . . ? C79 C80 H127 120.6 . . ? C80 C81 C82 121.9(3) . . ? C80 C81 H128 119.0 . . ? C82 C81 H128 119.0 . . ? C81 C82 C77 119.1(2) . . ? C81 C82 C86 121.3(2) . . ? C77 C82 C86 119.5(2) . . ? C78 C83 C84 111.0(3) . . ? C78 C83 C85 113.2(3) . . ? C84 C83 C85 113.1(4) . . ? C78 C83 H129 106.3 . . ? C84 C83 H129 106.3 . . ? C85 C83 H129 106.3 . . ? C83 C84 H130 109.5 . . ? C83 C84 H131 109.5 . . ? H130 C84 H131 109.5 . . ? C83 C84 H132 109.5 . . ? H130 C84 H132 109.5 . . ? H131 C84 H132 109.5 . . ? C83 C85 H133 109.5 . . ? C83 C85 H134 109.5 . . ? H133 C85 H134 109.5 . . ? C83 C85 H135 109.5 . . ? H133 C85 H135 109.5 . . ? H134 C85 H135 109.5 . . ? C82 C86 C87 110.6(2) . . ? C82 C86 C88 114.0(2) . . ? C87 C86 C88 110.0(2) . . ? C82 C86 H136 107.3 . . ? C87 C86 H136 107.3 . . ? C88 C86 H136 107.3 . . ? C86 C87 H137 109.5 . . ? C86 C87 H138 109.5 . . ? H137 C87 H138 109.5 . . ? C86 C87 H139 109.5 . . ? H137 C87 H139 109.5 . . ? H138 C87 H139 109.5 . . ? C86 C88 H140 109.5 . . ? C86 C88 H141 109.5 . . ? H140 C88 H141 109.5 . . ? C86 C88 H142 109.5 . . ? H140 C88 H142 109.5 . . ? H141 C88 H142 109.5 . . ? O15 C89 H143 109.5 . . ? O15 C89 H144 109.5 . . ? H143 C89 H144 109.5 . . ? O15 C89 H145 109.5 . . ? H143 C89 H145 109.5 . . ? H144 C89 H145 109.5 . . ? O15 C90 C91 108.8(2) . . ? O15 C90 H146 109.9 . . ? C91 C90 H146 109.9 . . ? O15 C90 H147 109.9 . . ? C91 C90 H147 109.9 . . ? H146 C90 H147 108.3 . . ? O16 C91 C90 108.6(2) . . ? O16 C91 H148 110.0 . . ? C90 C91 H148 110.0 . . ? O16 C91 H149 110.0 . . ? C90 C91 H149 110.0 . . ? H148 C91 H149 108.4 . . ? O16 C92 H150 109.5 . . ? O16 C92 H151 109.5 . . ? H150 C92 H151 109.5 . . ? O16 C92 H152 109.5 . . ? H150 C92 H152 109.5 . . ? H151 C92 H152 109.5 . . ? O17 C93 H153 109.5 . . ? O17 C93 H154 109.5 . . ? H153 C93 H154 109.5 . . ? O17 C93 H155 109.5 . . ? H153 C93 H155 109.5 . . ? H154 C93 H155 109.5 . . ? C95 C94 O17 114.8(3) . . ? C95 C94 H156 108.6 . . ? O17 C94 H156 108.6 . . ? C95 C94 H157 108.6 . . ? O17 C94 H157 108.6 . . ? H156 C94 H157 107.5 . . ? C94 C95 O18 118.7(3) . . ? C94 C95 Sr3 82.25(19) . . ? O18 C95 Sr3 44.90(14) . . ? C94 C95 H158 107.6 . . ? O18 C95 H158 107.6 . . ? Sr3 C95 H158 148.8 . . ? C94 C95 H159 107.6 . . ? O18 C95 H159 107.6 . . ? Sr3 C95 H159 97.4 . . ? H158 C95 H159 107.1 . . ? O18 C96 H160 109.5 . . ? O18 C96 H161 109.5 . . ? H160 C96 H161 109.5 . . ? O18 C96 H162 109.5 . . ? H160 C96 H162 109.5 . . ? H161 C96 H162 109.5 . . ? O19 C97 C102 120.79(18) . . ? O19 C97 C98 121.35(18) . . ? C102 C97 C98 117.84(18) . . ? C99 C98 C97 120.01(19) . . ? C99 C98 C103 120.30(18) . . ? C97 C98 C103 119.69(18) . . ? C100 C99 C98 121.6(2) . . ? C100 C99 H163 119.2 . . ? C98 C99 H163 119.2 . . ? C99 C100 C101 118.7(2) . . ? C99 C100 H164 120.6 . . ? C101 C100 H164 120.6 . . ? C100 C101 C102 122.0(2) . . ? C100 C101 H165 119.0 . . ? C102 C101 H165 119.0 . . ? C101 C102 C97 119.76(19) . . ? C101 C102 C106 121.93(19) . . ? C97 C102 C106 118.27(18) . . ? C98 C103 C104 111.7(2) . . ? C98 C103 C105 112.38(19) . . ? C104 C103 C105 109.9(2) . . ? C98 C103 H166 107.5 . . ? C104 C103 H166 107.5 . . ? C105 C103 H166 107.5 . . ? C103 C104 H167 109.5 . . ? C103 C104 H168 109.5 . . ? H167 C104 H168 109.5 . . ? C103 C104 H169 109.5 . . ? H167 C104 H169 109.5 . . ? H168 C104 H169 109.5 . . ? C103 C105 H170 109.5 . . ? C103 C105 H171 109.5 . . ? H170 C105 H171 109.5 . . ? C103 C105 H172 109.5 . . ? H170 C105 H172 109.5 . . ? H171 C105 H172 109.5 . . ? C102 C106 C107 114.40(18) . . ? C102 C106 C108 109.93(19) . . ? C107 C106 C108 110.59(19) . . ? C102 C106 H173 107.2 . . ? C107 C106 H173 107.2 . . ? C108 C106 H173 107.2 . . ? C106 C107 H174 109.5 . . ? C106 C107 H175 109.5 . . ? H174 C107 H175 109.5 . . ? C106 C107 H176 109.5 . . ? H174 C107 H176 109.5 . . ? H175 C107 H176 109.5 . . ? C106 C108 H177 109.5 . . ? C106 C108 H178 109.5 . . ? H177 C108 H178 109.5 . . ? C106 C108 H179 109.5 . . ? H177 C108 H179 109.5 . . ? H178 C108 H179 109.5 . . ? O20 C109 C110 121.00(19) . . ? O20 C109 C114 120.99(18) . . ? C110 C109 C114 118.01(19) . . ? C111 C110 C109 119.8(2) . . ? C111 C110 C115 121.9(2) . . ? C109 C110 C115 118.32(19) . . ? C112 C111 C110 121.8(2) . . ? C112 C111 H180 119.1 . . ? C110 C111 H180 119.1 . . ? C111 C112 C113 118.9(2) . . ? C111 C112 H181 120.5 . . ? C113 C112 H181 120.5 . . ? C112 C113 C114 121.7(2) . . ? C112 C113 H182 119.1 . . ? C114 C113 H182 119.1 . . ? C113 C114 C109 119.7(2) . . ? C113 C114 C118 120.6(2) . . ? C109 C114 C118 119.64(18) . . ? C110 C115 C116 110.5(2) . . ? C110 C115 C117 113.5(2) . . ? C116 C115 C117 110.6(2) . . ? C110 C115 H183 107.3 . . ? C116 C115 H183 107.3 . . ? C117 C115 H183 107.3 . . ? C115 C116 H184 109.5 . . ? C115 C116 H185 109.5 . . ? H184 C116 H185 109.5 . . ? C115 C116 H186 109.5 . . ? H184 C116 H186 109.5 . . ? H185 C116 H186 109.5 . . ? C115 C117 H187 109.5 . . ? C115 C117 H188 109.5 . . ? H187 C117 H188 109.5 . . ? C115 C117 H189 109.5 . . ? H187 C117 H189 109.5 . . ? H188 C117 H189 109.5 . . ? C114 C118 C120 110.59(19) . . ? C114 C118 C119 112.93(19) . . ? C120 C118 C119 110.2(2) . . ? C114 C118 H190 107.6 . . ? C120 C118 H190 107.6 . . ? C119 C118 H190 107.6 . . ? C118 C119 H191 109.5 . . ? C118 C119 H192 109.5 . . ? H191 C119 H192 109.5 . . ? C118 C119 H193 109.5 . . ? H191 C119 H193 109.5 . . ? H192 C119 H193 109.5 . . ? C118 C120 H194 109.5 . . ? C118 C120 H195 109.5 . . ? H194 C120 H195 109.5 . . ? C118 C120 H196 109.5 . . ? H194 C120 H196 109.5 . . ? H195 C120 H196 109.5 . . ? O21 C121 H197 109.5 . . ? O21 C121 H198 109.5 . . ? H197 C121 H198 109.5 . . ? O21 C121 H199 109.5 . . ? H197 C121 H199 109.5 . . ? H198 C121 H199 109.5 . . ? O21 C122 C123 109.37(18) . . ? O21 C122 H200 109.8 . . ? C123 C122 H200 109.8 . . ? O21 C122 H201 109.8 . . ? C123 C122 H201 109.8 . . ? H200 C122 H201 108.2 . . ? O22 C123 C122 109.39(18) . . ? O22 C123 H202 109.8 . . ? C122 C123 H202 109.8 . . ? O22 C123 H203 109.8 . . ? C122 C123 H203 109.8 . . ? H202 C123 H203 108.2 . . ? O22 C124 H204 109.5 . . ? O22 C124 H205 109.5 . . ? H204 C124 H205 109.5 . . ? O22 C124 H206 109.5 . . ? H204 C124 H206 109.5 . . ? H205 C124 H206 109.5 . . ? O23 C125 H207 109.5 . . ? O23 C125 H208 109.5 . . ? H207 C125 H208 109.5 . . ? O23 C125 H209 109.5 . . ? H207 C125 H209 109.5 . . ? H208 C125 H209 109.5 . . ? O23 C126 C127 107.31(17) . . ? O23 C126 H210 110.3 . . ? C127 C126 H210 110.3 . . ? O23 C126 H211 110.3 . . ? C127 C126 H211 110.3 . . ? H210 C126 H211 108.5 . . ? O24 C127 C126 111.84(18) . . ? O24 C127 H212 109.2 . . ? C126 C127 H212 109.2 . . ? O24 C127 H213 109.2 . . ? C126 C127 H213 109.2 . . ? H212 C127 H213 107.9 . . ? O24 C128 H214 109.5 . . ? O24 C128 H215 109.5 . . ? H214 C128 H215 109.5 . . ? O24 C128 H216 109.5 . . ? H214 C128 H216 109.5 . . ? H215 C128 H216 109.5 . . ? O25 C129 H217 109.5 . . ? O25 C129 H218 109.5 . . ? H217 C129 H218 109.5 . . ? O25 C129 H219 109.5 . . ? H217 C129 H219 109.5 . . ? H218 C129 H219 109.5 . . ? O25 C130 C131 113.33(19) . . ? O25 C130 H220 108.9 . . ? C131 C130 H220 108.9 . . ? O25 C130 H221 108.9 . . ? C131 C130 H221 108.9 . . ? H220 C130 H221 107.7 . . ? O26 C131 C130 108.9(2) . . ? O26 C131 H222 109.9 . . ? C130 C131 H222 109.9 . . ? O26 C131 H223 109.9 . . ? C130 C131 H223 109.9 . . ? H222 C131 H223 108.3 . . ? O26 C132 H224 109.5 . . ? O26 C132 H225 109.5 . . ? H224 C132 H225 109.5 . . ? O26 C132 H226 109.5 . . ? H224 C132 H226 109.5 . . ? H225 C132 H226 109.5 . . ? C59A O10A C60A 118.1(15) . . ? C59A O10A Sr2 109.6(4) . . ? C60A O10A Sr2 127.0(13) . . ? C59A C58A O9 115.2(5) . . ? C59A C58A H92A 108.5 . . ? O9 C58A H92A 108.5 . . ? C59A C58A H93A 108.5 . . ? O9 C58A H93A 108.5 . . ? H92A C58A H93A 107.5 . . ? C58A C59A O10A 114.7(7) . . ? C58A C59A Sr2 85.2(4) . . ? O10A C59A Sr2 46.5(3) . . ? C58A C59A H95A 108.6 . . ? O10A C59A H95A 108.6 . . ? Sr2 C59A H95A 86.5 . . ? C58A C59A H94A 108.6 . . ? O10A C59A H94A 108.6 . . ? Sr2 C59A H94A 155.0 . . ? H95A C59A H94A 107.6 . . ? C60B O10B C59B 112.3(7) . . ? C60B O10B Sr2 124.5(6) . . ? C59B O10B Sr2 119.2(2) . . ? O9 C58B C59B 109.4(4) . . ? O9 C58B H93B 109.8 . . ? C59B C58B H93B 109.8 . . ? O9 C58B H92B 109.8 . . ? C59B C58B H92B 109.8 . . ? H93B C58B H92B 108.2 . . ? O10B C59B C58B 110.6(3) . . ? O10B C59B H94B 109.5 . . ? C58B C59B H94B 109.5 . . ? O10B C59B H95B 109.5 . . ? C58B C59B H95B 109.5 . . ? H94B C59B H95B 108.1 . . ? O10B C60B H96B 109.5 . . ? O10B C60B H97B 109.5 . . ? H96B C60B H97B 109.5 . . ? O10B C60B H98B 109.5 . . ? H96B C60B H98B 109.5 . . ? H97B C60B H98B 109.5 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.267 _refine_diff_density_min -0.649 _refine_diff_density_rms 0.061 # Attachment '- compound3.CIF' data_compound3 _database_code_depnum_ccdc_archive 'CCDC 766091' #TrackingRef '- compound3.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H64 Ba O8' _chemical_formula_sum 'C36 H64 Ba O8' _chemical_formula_weight 762.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8104(2) _cell_length_b 12.7872(2) _cell_length_c 15.1158(3) _cell_angle_alpha 86.8780(10) _cell_angle_beta 75.0680(10) _cell_angle_gamma 82.6430(10) _cell_volume 2001.85(6) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.265 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 800 _exptl_absorpt_coefficient_mu 1.035 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8858 _exptl_absorpt_correction_T_max 0.9217 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 Apex II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21091 _diffrn_reflns_av_R_equivalents 0.0143 _diffrn_reflns_av_sigmaI/netI 0.0183 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8996 _reflns_number_gt 8507 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART (Bruker)' _computing_cell_refinement 'Bruker SMART (Bruker)' _computing_data_reduction 'Bruker SAINT (Bruker)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 1999)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.9347P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8996 _refine_ls_number_parameters 420 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0216 _refine_ls_R_factor_gt 0.0196 _refine_ls_wR_factor_ref 0.0494 _refine_ls_wR_factor_gt 0.0482 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.272240(8) 0.250560(6) 0.753460(5) 0.01692(3) Uani 1 1 d . . . O1 O 0.19724(11) 0.44423(8) 0.75241(8) 0.0257(2) Uani 1 1 d . . . C1 C 0.15469(15) 0.54314(11) 0.77084(10) 0.0214(3) Uani 1 1 d . . . O2 O 0.50292(10) 0.16775(8) 0.71668(7) 0.0238(2) Uani 1 1 d . . . C2 C 0.03295(16) 0.58859(12) 0.75782(11) 0.0260(3) Uani 1 1 d . . . O3 O 0.30625(12) 0.29746(9) 0.56689(8) 0.0292(2) Uani 1 1 d . . . C3 C -0.00777(19) 0.69467(14) 0.77504(13) 0.0364(4) Uani 1 1 d . . . H1 H -0.0885 0.7245 0.7654 0.044 Uiso 1 1 calc R . . O4 O 0.28918(11) 0.08915(8) 0.61837(8) 0.0268(2) Uani 1 1 d . . . C4 C 0.0663(2) 0.75808(14) 0.80585(14) 0.0436(5) Uani 1 1 d . . . H2 H 0.0371 0.8306 0.8169 0.052 Uiso 1 1 calc R . . O5 O 0.17530(14) 0.06884(10) 0.85506(9) 0.0446(3) Uani 1 1 d . . . C5 C 0.1837(2) 0.71436(13) 0.82033(13) 0.0374(4) Uani 1 1 d . . . H3 H 0.2344 0.7578 0.8417 0.045 Uiso 1 1 calc R . . O6 O 0.02802(12) 0.18663(12) 0.74955(11) 0.0465(4) Uani 1 1 d . . . C6 C 0.22921(16) 0.60848(12) 0.80433(11) 0.0261(3) Uani 1 1 d . . . O7 O 0.10210(13) 0.29885(10) 0.93604(9) 0.0365(3) Uani 1 1 d . . . C7 C -0.04777(17) 0.52172(15) 0.72115(12) 0.0335(4) Uani 1 1 d . . . H4 H -0.0070 0.4470 0.7215 0.040 Uiso 1 1 calc R . . O8 O 0.36675(13) 0.28732(10) 0.90666(8) 0.0340(3) Uani 1 1 d . . . C8 C -0.1867(2) 0.5248(2) 0.77955(17) 0.0538(6) Uani 1 1 d . . . H5 H -0.1863 0.5040 0.8429 0.081 Uiso 1 1 calc R . . H6 H -0.2318 0.4760 0.7551 0.081 Uiso 1 1 calc R . . H7 H -0.2309 0.5965 0.7781 0.081 Uiso 1 1 calc R . . C9 C -0.0464(3) 0.5530(2) 0.62218(15) 0.0587(6) Uani 1 1 d . . . H8 H -0.0910 0.6245 0.6199 0.088 Uiso 1 1 calc R . . H9 H -0.0903 0.5035 0.5975 0.088 Uiso 1 1 calc R . . H10 H 0.0430 0.5512 0.5856 0.088 Uiso 1 1 calc R . . C10 C 0.36045(17) 0.56226(14) 0.81521(12) 0.0320(4) Uani 1 1 d . . . H11 H 0.3613 0.4839 0.8204 0.038 Uiso 1 1 calc R . . C11 C 0.3931(2) 0.59811(18) 0.90044(14) 0.0442(5) Uani 1 1 d . . . H12 H 0.3970 0.6744 0.8961 0.066 Uiso 1 1 calc R . . H13 H 0.4768 0.5616 0.9049 0.066 Uiso 1 1 calc R . . H14 H 0.3265 0.5813 0.9550 0.066 Uiso 1 1 calc R . . C12 C 0.4640(2) 0.5869(2) 0.72920(15) 0.0508(5) Uani 1 1 d . . . H15 H 0.4455 0.5585 0.6757 0.076 Uiso 1 1 calc R . . H16 H 0.5486 0.5546 0.7355 0.076 Uiso 1 1 calc R . . H17 H 0.4641 0.6635 0.7213 0.076 Uiso 1 1 calc R . . C13 C 0.61157(13) 0.11403(11) 0.67420(10) 0.0185(3) Uani 1 1 d . . . C14 C 0.68870(14) 0.15329(11) 0.59060(10) 0.0204(3) Uani 1 1 d . . . C15 C 0.80079(15) 0.09248(13) 0.54474(11) 0.0266(3) Uani 1 1 d . . . H18 H 0.8505 0.1183 0.4884 0.032 Uiso 1 1 calc R . . C16 C 0.84175(16) -0.00501(13) 0.57929(12) 0.0312(4) Uani 1 1 d . . . H19 H 0.9181 -0.0457 0.5467 0.037 Uiso 1 1 calc R . . C17 C 0.76981(16) -0.04186(12) 0.66170(12) 0.0287(3) Uani 1 1 d . . . H20 H 0.7987 -0.1077 0.6862 0.034 Uiso 1 1 calc R . . C18 C 0.65635(14) 0.01487(11) 0.70959(11) 0.0226(3) Uani 1 1 d . . . C19 C 0.64706(16) 0.26245(12) 0.55673(11) 0.0271(3) Uani 1 1 d . . . H21 H 0.5517 0.2686 0.5648 0.033 Uiso 1 1 calc R . . C20 C 0.6733(2) 0.34643(14) 0.61498(14) 0.0465(5) Uani 1 1 d . . . H22 H 0.6377 0.3298 0.6799 0.070 Uiso 1 1 calc R . . H23 H 0.6326 0.4155 0.5993 0.070 Uiso 1 1 calc R . . H24 H 0.7665 0.3481 0.6032 0.070 Uiso 1 1 calc R . . C21 C 0.7080(3) 0.28665(16) 0.45639(14) 0.0544(6) Uani 1 1 d . . . H25 H 0.8013 0.2860 0.4470 0.082 Uiso 1 1 calc R . . H26 H 0.6708 0.3564 0.4393 0.082 Uiso 1 1 calc R . . H27 H 0.6913 0.2332 0.4183 0.082 Uiso 1 1 calc R . . C22 C 0.58159(17) -0.02575(14) 0.80099(13) 0.0341(4) Uani 1 1 d . . . H28 H 0.4980 0.0210 0.8191 0.041 Uiso 1 1 calc R . . C23 C 0.6530(2) -0.01888(17) 0.87498(13) 0.0459(5) Uani 1 1 d . . . H29 H 0.7345 -0.0655 0.8601 0.069 Uiso 1 1 calc R . . H30 H 0.5997 -0.0406 0.9343 0.069 Uiso 1 1 calc R . . H31 H 0.6707 0.0539 0.8781 0.069 Uiso 1 1 calc R . . C24 C 0.5499(3) -0.13833(18) 0.79822(18) 0.0571(6) Uani 1 1 d . . . H32 H 0.5036 -0.1426 0.7509 0.086 Uiso 1 1 calc R . . H33 H 0.4958 -0.1579 0.8579 0.086 Uiso 1 1 calc R . . H34 H 0.6300 -0.1867 0.7840 0.086 Uiso 1 1 calc R . . C25 C 0.2991(3) 0.40276(16) 0.53187(15) 0.0571(6) Uani 1 1 d . . . H35 H 0.3778 0.4120 0.4840 0.086 Uiso 1 1 calc R . . H36 H 0.2904 0.4516 0.5815 0.086 Uiso 1 1 calc R . . H37 H 0.2242 0.4174 0.5060 0.086 Uiso 1 1 calc R . . C26 C 0.3132(2) 0.22149(14) 0.49969(12) 0.0353(4) Uani 1 1 d . . . H38 H 0.3691 0.2427 0.4403 0.042 Uiso 1 1 calc R . . H39 H 0.2261 0.2174 0.4913 0.042 Uiso 1 1 calc R . . C27 C 0.36729(16) 0.11596(13) 0.53049(11) 0.0273(3) Uani 1 1 d . . . H40 H 0.3683 0.0618 0.4858 0.033 Uiso 1 1 calc R . . H41 H 0.4570 0.1185 0.5342 0.033 Uiso 1 1 calc R . . C28 C 0.33745(18) -0.01281(13) 0.64684(12) 0.0323(4) Uani 1 1 d . . . H42 H 0.3314 -0.0655 0.6039 0.048 Uiso 1 1 calc R . . H43 H 0.2863 -0.0299 0.7083 0.048 Uiso 1 1 calc R . . H44 H 0.4278 -0.0131 0.6479 0.048 Uiso 1 1 calc R . . C29 C 0.2185(3) 0.04316(19) 0.93628(15) 0.0600(7) Uani 1 1 d . . . H45 H 0.1651 0.0871 0.9864 0.090 Uiso 1 1 calc R . . H46 H 0.3086 0.0562 0.9253 0.090 Uiso 1 1 calc R . . H47 H 0.2113 -0.0314 0.9528 0.090 Uiso 1 1 calc R . . C30 C 0.0428(2) 0.06016(19) 0.86960(17) 0.0612(7) Uani 1 1 d . . . H48 H -0.0084 0.1117 0.9154 0.073 Uiso 1 1 calc R . . H49 H 0.0247 -0.0115 0.8932 0.073 Uiso 1 1 calc R . . C31 C 0.0062(2) 0.08109(19) 0.78090(19) 0.0606(7) Uani 1 1 d . . . H50 H 0.0585 0.0302 0.7348 0.073 Uiso 1 1 calc R . . H51 H -0.0859 0.0723 0.7895 0.073 Uiso 1 1 calc R . . C32 C -0.0136(2) 0.2131(2) 0.6685(2) 0.0702(8) Uani 1 1 d . . . H52 H 0.0303 0.1621 0.6212 0.105 Uiso 1 1 calc R . . H53 H 0.0072 0.2840 0.6469 0.105 Uiso 1 1 calc R . . H54 H -0.1070 0.2116 0.6816 0.105 Uiso 1 1 calc R . . C33 C -0.02256(19) 0.34684(16) 0.93043(15) 0.0451(5) Uani 1 1 d . . . H55 H -0.0803 0.3526 0.9921 0.068 Uiso 1 1 calc R . . H56 H -0.0573 0.3035 0.8932 0.068 Uiso 1 1 calc R . . H57 H -0.0156 0.4174 0.9021 0.068 Uiso 1 1 calc R . . C34 C 0.1575(2) 0.36724(14) 0.98221(12) 0.0378(4) Uani 1 1 d . . . H58 H 0.0986 0.3846 1.0428 0.045 Uiso 1 1 calc R . . H59 H 0.1706 0.4337 0.9462 0.045 Uiso 1 1 calc R . . C35 C 0.2839(2) 0.31417(16) 0.99405(12) 0.0413(4) Uani 1 1 d . . . H60 H 0.3240 0.3620 1.0248 0.050 Uiso 1 1 calc R . . H61 H 0.2702 0.2496 1.0328 0.050 Uiso 1 1 calc R . . C36 C 0.4977(2) 0.26444(19) 0.90947(14) 0.0480(5) Uani 1 1 d . . . H62 H 0.5285 0.3283 0.9247 0.072 Uiso 1 1 calc R . . H63 H 0.5498 0.2398 0.8495 0.072 Uiso 1 1 calc R . . H64 H 0.5050 0.2094 0.9562 0.072 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.01568(5) 0.01539(4) 0.01918(5) -0.00357(3) -0.00313(3) -0.00121(3) O1 0.0260(6) 0.0172(5) 0.0365(6) -0.0073(4) -0.0135(5) 0.0026(4) C1 0.0258(7) 0.0180(7) 0.0210(7) -0.0027(5) -0.0080(6) 0.0001(5) O2 0.0177(5) 0.0235(5) 0.0275(5) -0.0011(4) -0.0028(4) 0.0018(4) C2 0.0292(8) 0.0246(7) 0.0244(7) -0.0053(6) -0.0100(6) 0.0044(6) O3 0.0422(7) 0.0226(5) 0.0251(5) -0.0009(4) -0.0146(5) 0.0001(5) C3 0.0408(10) 0.0269(8) 0.0394(9) -0.0050(7) -0.0135(8) 0.0124(7) O4 0.0262(6) 0.0242(5) 0.0280(6) -0.0077(4) -0.0029(4) -0.0008(4) C4 0.0599(13) 0.0172(8) 0.0509(11) -0.0066(7) -0.0133(10) 0.0066(8) O5 0.0549(9) 0.0352(7) 0.0344(7) -0.0037(5) 0.0125(6) -0.0186(6) C5 0.0506(11) 0.0226(8) 0.0416(10) -0.0069(7) -0.0132(8) -0.0086(7) O6 0.0256(6) 0.0529(8) 0.0642(9) -0.0313(7) -0.0099(6) -0.0073(6) C6 0.0317(8) 0.0220(7) 0.0261(7) -0.0018(6) -0.0093(6) -0.0043(6) O7 0.0398(7) 0.0307(6) 0.0329(6) -0.0132(5) 0.0029(5) -0.0005(5) C7 0.0301(9) 0.0391(9) 0.0345(9) -0.0126(7) -0.0168(7) 0.0064(7) O8 0.0422(7) 0.0369(6) 0.0241(6) -0.0068(5) -0.0132(5) 0.0028(5) C8 0.0299(10) 0.0707(15) 0.0644(14) -0.0292(12) -0.0154(10) -0.0004(10) C9 0.0748(17) 0.0722(16) 0.0407(12) -0.0071(11) -0.0360(12) -0.0053(13) C10 0.0322(9) 0.0310(8) 0.0381(9) -0.0036(7) -0.0159(7) -0.0078(7) C11 0.0477(12) 0.0540(12) 0.0405(10) -0.0007(9) -0.0232(9) -0.0172(9) C12 0.0345(11) 0.0755(15) 0.0427(11) -0.0104(10) -0.0092(9) -0.0057(10) C13 0.0161(6) 0.0190(6) 0.0220(7) -0.0012(5) -0.0073(5) -0.0022(5) C14 0.0203(7) 0.0205(7) 0.0229(7) 0.0004(5) -0.0085(6) -0.0059(5) C15 0.0214(7) 0.0327(8) 0.0252(7) -0.0038(6) -0.0020(6) -0.0077(6) C16 0.0191(7) 0.0319(8) 0.0410(9) -0.0114(7) -0.0052(7) 0.0028(6) C17 0.0257(8) 0.0193(7) 0.0427(9) 0.0000(6) -0.0141(7) 0.0023(6) C18 0.0212(7) 0.0197(7) 0.0277(7) 0.0032(6) -0.0080(6) -0.0028(5) C19 0.0303(8) 0.0237(7) 0.0308(8) 0.0068(6) -0.0133(7) -0.0079(6) C20 0.0818(16) 0.0208(8) 0.0435(11) 0.0020(7) -0.0289(11) -0.0046(9) C21 0.102(2) 0.0312(10) 0.0314(10) 0.0095(8) -0.0162(11) -0.0200(11) C22 0.0310(9) 0.0314(9) 0.0372(9) 0.0144(7) -0.0063(7) -0.0051(7) C23 0.0568(13) 0.0487(12) 0.0305(9) 0.0103(8) -0.0086(9) -0.0098(10) C24 0.0671(15) 0.0469(12) 0.0678(15) 0.0312(11) -0.0304(12) -0.0320(11) C25 0.104(2) 0.0297(10) 0.0399(11) 0.0061(8) -0.0300(12) 0.0047(11) C26 0.0483(11) 0.0342(9) 0.0267(8) -0.0063(7) -0.0177(8) 0.0018(8) C27 0.0290(8) 0.0285(8) 0.0240(7) -0.0084(6) -0.0056(6) -0.0012(6) C28 0.0387(10) 0.0236(8) 0.0324(8) -0.0059(6) -0.0048(7) -0.0018(7) C29 0.0850(18) 0.0469(12) 0.0340(11) 0.0111(9) 0.0080(11) -0.0076(12) C30 0.0623(15) 0.0544(13) 0.0547(13) -0.0208(11) 0.0262(11) -0.0380(11) C31 0.0376(11) 0.0578(14) 0.0824(17) -0.0321(12) 0.0095(11) -0.0290(10) C32 0.0471(13) 0.0799(18) 0.098(2) -0.0463(16) -0.0453(14) 0.0143(12) C33 0.0360(10) 0.0436(11) 0.0470(11) -0.0168(9) 0.0059(8) 0.0003(8) C34 0.0524(11) 0.0305(9) 0.0260(8) -0.0103(7) -0.0018(8) -0.0005(8) C35 0.0616(13) 0.0386(10) 0.0222(8) -0.0062(7) -0.0113(8) 0.0030(9) C36 0.0494(12) 0.0600(13) 0.0397(10) -0.0112(9) -0.0241(9) 0.0048(10) _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 Ba1 O1 2.5057(10) . ? Ba1 O2 2.5145(10) . ? Ba1 O3 2.7903(11) . ? Ba1 O8 2.8440(12) . ? Ba1 O5 2.8743(12) . ? Ba1 O6 2.8776(13) . ? Ba1 O4 2.9382(11) . ? Ba1 O7 2.9428(12) . ? O1 C1 1.3085(17) . ? C1 C6 1.425(2) . ? C1 C2 1.426(2) . ? O2 C13 1.3102(17) . ? C2 C3 1.389(2) . ? C2 C7 1.514(2) . ? O3 C25 1.420(2) . ? O3 C26 1.4250(19) . ? C3 C4 1.384(3) . ? C3 H1 0.9500 . ? O4 C28 1.427(2) . ? O4 C27 1.4288(19) . ? C4 C5 1.385(3) . ? C4 H2 0.9500 . ? O5 C30 1.410(3) . ? O5 C29 1.430(3) . ? C5 C6 1.392(2) . ? C5 H3 0.9500 . ? O6 C32 1.420(3) . ? O6 C31 1.434(3) . ? C6 C10 1.511(2) . ? O7 C34 1.424(2) . ? O7 C33 1.429(2) . ? C7 C9 1.524(3) . ? C7 C8 1.530(3) . ? C7 H4 1.0000 . ? O8 C36 1.419(2) . ? O8 C35 1.423(2) . ? C8 H5 0.9800 . ? C8 H6 0.9800 . ? C8 H7 0.9800 . ? C9 H8 0.9800 . ? C9 H9 0.9800 . ? C9 H10 0.9800 . ? C10 C11 1.528(2) . ? C10 C12 1.529(3) . ? C10 H11 1.0000 . ? C11 H12 0.9800 . ? C11 H13 0.9800 . ? C11 H14 0.9800 . ? C12 H15 0.9800 . ? C12 H16 0.9800 . ? C12 H17 0.9800 . ? C13 C18 1.4250(19) . ? C13 C14 1.428(2) . ? C14 C15 1.392(2) . ? C14 C19 1.514(2) . ? C15 C16 1.389(2) . ? C15 H18 0.9500 . ? C16 C17 1.382(3) . ? C16 H19 0.9500 . ? C17 C18 1.388(2) . ? C17 H20 0.9500 . ? C18 C22 1.512(2) . ? C19 C21 1.522(3) . ? C19 C20 1.523(2) . ? C19 H21 1.0000 . ? C20 H22 0.9800 . ? C20 H23 0.9800 . ? C20 H24 0.9800 . ? C21 H25 0.9800 . ? C21 H26 0.9800 . ? C21 H27 0.9800 . ? C22 C23 1.526(3) . ? C22 C24 1.527(3) . ? C22 H28 1.0000 . ? C23 H29 0.9800 . ? C23 H30 0.9800 . ? C23 H31 0.9800 . ? C24 H32 0.9800 . ? C24 H33 0.9800 . ? C24 H34 0.9800 . ? C25 H35 0.9800 . ? C25 H36 0.9800 . ? C25 H37 0.9800 . ? C26 C27 1.500(2) . ? C26 H38 0.9900 . ? C26 H39 0.9900 . ? C27 H40 0.9900 . ? C27 H41 0.9900 . ? C28 H42 0.9800 . ? C28 H43 0.9800 . ? C28 H44 0.9800 . ? C29 H45 0.9800 . ? C29 H46 0.9800 . ? C29 H47 0.9800 . ? C30 C31 1.494(4) . ? C30 H48 0.9900 . ? C30 H49 0.9900 . ? C31 H50 0.9900 . ? C31 H51 0.9900 . ? C32 H52 0.9800 . ? C32 H53 0.9800 . ? C32 H54 0.9800 . ? C33 H55 0.9800 . ? C33 H56 0.9800 . ? C33 H57 0.9800 . ? C34 C35 1.495(3) . ? C34 H58 0.9900 . ? C34 H59 0.9900 . ? C35 H60 0.9900 . ? C35 H61 0.9900 . ? C36 H62 0.9800 . ? C36 H63 0.9800 . ? C36 H64 0.9800 . ? 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 O1 Ba1 O2 125.99(4) . . ? O1 Ba1 O3 77.67(3) . . ? O2 Ba1 O3 87.79(4) . . ? O1 Ba1 O8 86.80(4) . . ? O2 Ba1 O8 74.03(4) . . ? O3 Ba1 O8 142.46(4) . . ? O1 Ba1 O5 135.39(4) . . ? O2 Ba1 O5 93.87(4) . . ? O3 Ba1 O5 128.44(4) . . ? O8 Ba1 O5 86.13(4) . . ? O1 Ba1 O6 94.93(4) . . ? O2 Ba1 O6 136.17(4) . . ? O3 Ba1 O6 86.42(4) . . ? O8 Ba1 O6 129.27(4) . . ? O5 Ba1 O6 58.02(5) . . ? O1 Ba1 O4 130.72(3) . . ? O2 Ba1 O4 74.81(3) . . ? O3 Ba1 O4 57.30(3) . . ? O8 Ba1 O4 141.19(3) . . ? O5 Ba1 O4 73.49(3) . . ? O6 Ba1 O4 65.64(3) . . ? O1 Ba1 O7 73.19(4) . . ? O2 Ba1 O7 127.16(4) . . ? O3 Ba1 O7 143.59(4) . . ? O8 Ba1 O7 57.07(4) . . ? O5 Ba1 O7 66.12(4) . . ? O6 Ba1 O7 74.96(4) . . ? O4 Ba1 O7 134.19(3) . . ? C1 O1 Ba1 167.72(10) . . ? O1 C1 C6 120.76(14) . . ? O1 C1 C2 121.05(13) . . ? C6 C1 C2 118.20(13) . . ? C13 O2 Ba1 160.84(9) . . ? C3 C2 C1 119.76(15) . . ? C3 C2 C7 120.67(15) . . ? C1 C2 C7 119.51(13) . . ? C25 O3 C26 112.99(14) . . ? C25 O3 Ba1 122.20(11) . . ? C26 O3 Ba1 124.20(10) . . ? C4 C3 C2 121.66(17) . . ? C4 C3 H1 119.2 . . ? C2 C3 H1 119.2 . . ? C28 O4 C27 109.44(12) . . ? C28 O4 Ba1 112.15(9) . . ? C27 O4 Ba1 111.65(8) . . ? C3 C4 C5 119.10(16) . . ? C3 C4 H2 120.5 . . ? C5 C4 H2 120.5 . . ? C30 O5 C29 111.74(17) . . ? C30 O5 Ba1 117.54(14) . . ? C29 O5 Ba1 114.96(13) . . ? C4 C5 C6 121.70(17) . . ? C4 C5 H3 119.2 . . ? C6 C5 H3 119.2 . . ? C32 O6 C31 111.48(18) . . ? C32 O6 Ba1 116.27(15) . . ? C31 O6 Ba1 116.55(13) . . ? C5 C6 C1 119.56(15) . . ? C5 C6 C10 121.63(15) . . ? C1 C6 C10 118.67(14) . . ? C34 O7 C33 109.22(14) . . ? C34 O7 Ba1 110.34(10) . . ? C33 O7 Ba1 111.54(11) . . ? C2 C7 C9 110.80(17) . . ? C2 C7 C8 113.42(15) . . ? C9 C7 C8 110.21(18) . . ? C2 C7 H4 107.4 . . ? C9 C7 H4 107.4 . . ? C8 C7 H4 107.4 . . ? C36 O8 C35 112.24(14) . . ? C36 O8 Ba1 124.29(10) . . ? C35 O8 Ba1 122.69(11) . . ? C7 C8 H5 109.5 . . ? C7 C8 H6 109.5 . . ? H5 C8 H6 109.5 . . ? C7 C8 H7 109.5 . . ? H5 C8 H7 109.5 . . ? H6 C8 H7 109.5 . . ? C7 C9 H8 109.5 . . ? C7 C9 H9 109.5 . . ? H8 C9 H9 109.5 . . ? C7 C9 H10 109.5 . . ? H8 C9 H10 109.5 . . ? H9 C9 H10 109.5 . . ? C6 C10 C11 114.21(15) . . ? C6 C10 C12 109.64(15) . . ? C11 C10 C12 110.35(16) . . ? C6 C10 H11 107.5 . . ? C11 C10 H11 107.5 . . ? C12 C10 H11 107.5 . . ? C10 C11 H12 109.5 . . ? C10 C11 H13 109.5 . . ? H12 C11 H13 109.5 . . ? C10 C11 H14 109.5 . . ? H12 C11 H14 109.5 . . ? H13 C11 H14 109.5 . . ? C10 C12 H15 109.5 . . ? C10 C12 H16 109.5 . . ? H15 C12 H16 109.5 . . ? C10 C12 H17 109.5 . . ? H15 C12 H17 109.5 . . ? H16 C12 H17 109.5 . . ? O2 C13 C18 121.26(13) . . ? O2 C13 C14 120.78(13) . . ? C18 C13 C14 117.96(13) . . ? C15 C14 C13 119.60(13) . . ? C15 C14 C19 122.25(14) . . ? C13 C14 C19 118.11(13) . . ? C16 C15 C14 121.67(14) . . ? C16 C15 H18 119.2 . . ? C14 C15 H18 119.2 . . ? C17 C16 C15 119.00(14) . . ? C17 C16 H19 120.5 . . ? C15 C16 H19 120.5 . . ? C16 C17 C18 121.69(15) . . ? C16 C17 H20 119.2 . . ? C18 C17 H20 119.2 . . ? C17 C18 C13 120.03(14) . . ? C17 C18 C22 120.59(14) . . ? C13 C18 C22 119.35(14) . . ? C14 C19 C21 115.08(15) . . ? C14 C19 C20 110.48(13) . . ? C21 C19 C20 108.87(15) . . ? C14 C19 H21 107.4 . . ? C21 C19 H21 107.4 . . ? C20 C19 H21 107.4 . . ? C19 C20 H22 109.5 . . ? C19 C20 H23 109.5 . . ? H22 C20 H23 109.5 . . ? C19 C20 H24 109.5 . . ? H22 C20 H24 109.5 . . ? H23 C20 H24 109.5 . . ? C19 C21 H25 109.5 . . ? C19 C21 H26 109.5 . . ? H25 C21 H26 109.5 . . ? C19 C21 H27 109.5 . . ? H25 C21 H27 109.5 . . ? H26 C21 H27 109.5 . . ? C18 C22 C23 111.14(15) . . ? C18 C22 C24 113.43(17) . . ? C23 C22 C24 109.53(16) . . ? C18 C22 H28 107.5 . . ? C23 C22 H28 107.5 . . ? C24 C22 H28 107.5 . . ? C22 C23 H29 109.5 . . ? C22 C23 H30 109.5 . . ? H29 C23 H30 109.5 . . ? C22 C23 H31 109.5 . . ? H29 C23 H31 109.5 . . ? H30 C23 H31 109.5 . . ? C22 C24 H32 109.5 . . ? C22 C24 H33 109.5 . . ? H32 C24 H33 109.5 . . ? C22 C24 H34 109.5 . . ? H32 C24 H34 109.5 . . ? H33 C24 H34 109.5 . . ? O3 C25 H35 109.5 . . ? O3 C25 H36 109.5 . . ? H35 C25 H36 109.5 . . ? O3 C25 H37 109.5 . . ? H35 C25 H37 109.5 . . ? H36 C25 H37 109.5 . . ? O3 C26 C27 109.18(13) . . ? O3 C26 H38 109.8 . . ? C27 C26 H38 109.8 . . ? O3 C26 H39 109.8 . . ? C27 C26 H39 109.8 . . ? H38 C26 H39 108.3 . . ? O4 C27 C26 109.07(13) . . ? O4 C27 H40 109.9 . . ? C26 C27 H40 109.9 . . ? O4 C27 H41 109.9 . . ? C26 C27 H41 109.9 . . ? H40 C27 H41 108.3 . . ? O4 C28 H42 109.5 . . ? O4 C28 H43 109.5 . . ? H42 C28 H43 109.5 . . ? O4 C28 H44 109.5 . . ? H42 C28 H44 109.5 . . ? H43 C28 H44 109.5 . . ? O5 C29 H45 109.5 . . ? O5 C29 H46 109.5 . . ? H45 C29 H46 109.5 . . ? O5 C29 H47 109.5 . . ? H45 C29 H47 109.5 . . ? H46 C29 H47 109.5 . . ? O5 C30 C31 108.90(17) . . ? O5 C30 H48 109.9 . . ? C31 C30 H48 109.9 . . ? O5 C30 H49 109.9 . . ? C31 C30 H49 109.9 . . ? H48 C30 H49 108.3 . . ? O6 C31 C30 109.19(17) . . ? O6 C31 H50 109.8 . . ? C30 C31 H50 109.8 . . ? O6 C31 H51 109.8 . . ? C30 C31 H51 109.8 . . ? H50 C31 H51 108.3 . . ? O6 C32 H52 109.5 . . ? O6 C32 H53 109.5 . . ? H52 C32 H53 109.5 . . ? O6 C32 H54 109.5 . . ? H52 C32 H54 109.5 . . ? H53 C32 H54 109.5 . . ? O7 C33 H55 109.5 . . ? O7 C33 H56 109.5 . . ? H55 C33 H56 109.5 . . ? O7 C33 H57 109.5 . . ? H55 C33 H57 109.5 . . ? H56 C33 H57 109.5 . . ? O7 C34 C35 109.40(14) . . ? O7 C34 H58 109.8 . . ? C35 C34 H58 109.8 . . ? O7 C34 H59 109.8 . . ? C35 C34 H59 109.8 . . ? H58 C34 H59 108.2 . . ? O8 C35 C34 109.33(14) . . ? O8 C35 H60 109.8 . . ? C34 C35 H60 109.8 . . ? O8 C35 H61 109.8 . . ? C34 C35 H61 109.8 . . ? H60 C35 H61 108.3 . . ? O8 C36 H62 109.5 . . ? O8 C36 H63 109.5 . . ? H62 C36 H63 109.5 . . ? O8 C36 H64 109.5 . . ? H62 C36 H64 109.5 . . ? H63 C36 H64 109.5 . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.600 _refine_diff_density_min -0.795 _refine_diff_density_rms 0.053