# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1772 data_FHN-3 _audit_creation_date 2000-03-21T09:23:49-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.1beta5 _audit_conform_dict_location ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic _publ_requested_category FM #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common '[Sr(P3C2tBu2)2]' _chemical_formula_moiety 'C20 H36 P6 Sr1' _chemical_formula_structural 'C20 H36 P6 SR' _chemical_formula_sum 'C20 H36 P6 Sr' _chemical_formula_weight 549.93 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.2175(3) _cell_length_b 22.0485(5) _cell_length_c 11.6287(2) _cell_angle_alpha 90 _cell_angle_beta 112.272(2) _cell_angle_gamma 90 _cell_volume 2661.54(10) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 23335 _cell_measurement_theta_min 4.529 _cell_measurement_theta_max 27.878 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.372 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1136 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 2.391 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.649 _exptl_absorpt_correction_T_max 0.771 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device KappaCCD _diffrn_measurement_method CCD _diffrn_reflns_number 25843 _diffrn_reflns_av_R_equivalents 0.0574 _diffrn_reflns_av_sigmaI/netI 0.0509 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 4.59 _diffrn_reflns_theta_max 27.87 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _reflns_number_total 6302 _reflns_number_gt 5030 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0381P)^2^+2.4142P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0007(4) _refine_ls_number_reflns 6302 _refine_ls_number_parameters 245 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0592 _refine_ls_R_factor_gt 0.0398 _refine_ls_wR_factor_ref 0.0911 _refine_ls_wR_factor_gt 0.083 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.53 _refine_diff_density_min -0.508 _refine_diff_density_rms 0.082 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' 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 Sr Sr 0.37525(3) 0.699126(11) 0.17283(2) 0.02333(9) Uani 1 1 d . . . P1 P 0.30811(8) 0.75794(3) 0.39049(6) 0.02616(17) Uani 1 1 d . . 1 P2 P 0.50829(8) 0.76833(3) 0.43612(6) 0.02950(18) Uani 1 1 d . . 1 P3 P 0.35673(7) 0.84398(3) 0.20978(7) 0.02600(17) Uani 1 1 d . . 1 P4 P 0.23004(7) 0.57989(3) 0.04082(6) 0.02574(17) Uani 1 1 d . . 1 P5 P 0.42611(7) 0.57681(3) 0.06606(6) 0.02622(17) Uani 1 1 d . . 1 P6 P 0.39753(7) 0.57479(3) 0.31677(6) 0.02388(16) Uani 1 1 d . . 1 C1 C 0.2491(3) 0.80594(11) 0.2609(2) 0.0222(5) Uani 1 1 d . . 1 C2 C 0.5037(3) 0.81867(12) 0.3183(2) 0.0260(6) Uani 1 1 d . . 1 C3 C 0.1034(3) 0.81423(13) 0.1889(3) 0.0291(6) Uani 1 1 d . . 1 C4 C 0.0640(3) 0.78207(15) 0.0621(3) 0.0350(7) Uani 1 1 d . . 1 H4A H -0.0287 0.7873 0.0156 0.053 Uiso 1 1 calc R . 1 H4B H 0.0841 0.7388 0.0752 0.053 Uiso 1 1 calc R . 1 H4C H 0.1115 0.7998 0.0148 0.053 Uiso 1 1 calc R . 1 C5 C 0.0239(3) 0.78850(18) 0.2590(3) 0.0446(8) Uani 1 1 d . . 1 H5A H -0.0679 0.7948 0.2099 0.067 Uiso 1 1 calc R . 1 H5B H 0.0473 0.8092 0.3392 0.067 Uiso 1 1 calc R . 1 H5C H 0.0412 0.745 0.2731 0.067 Uiso 1 1 calc R . 1 C6 C 0.0724(3) 0.88215(15) 0.1661(3) 0.0435(8) Uani 1 1 d . . 1 H6A H -0.0203 0.8874 0.12 0.065 Uiso 1 1 calc R . 1 H6B H 0.1196 0.8991 0.1178 0.065 Uiso 1 1 calc R . 1 H6C H 0.0983 0.9033 0.246 0.065 Uiso 1 1 calc R . 1 C7 C 0.6306(3) 0.84622(14) 0.3169(3) 0.0335(7) Uani 1 1 d . . 1 C8 C 0.6489(4) 0.90751(17) 0.3782(4) 0.0582(11) Uani 1 1 d . . 1 H8A H 0.6514 0.9031 0.4629 0.087 Uiso 1 1 calc R . 1 H8B H 0.5771 0.9341 0.3305 0.087 Uiso 1 1 calc R . 1 H8C H 0.73 0.9253 0.381 0.087 Uiso 1 1 calc R . 1 C9 C 0.6277(5) 0.8532(4) 0.1881(4) 0.137(3) Uani 1 1 d . . 1 H9A H 0.6166 0.8133 0.1482 0.206 Uiso 1 1 calc R . 1 H9B H 0.7089 0.8712 0.1916 0.206 Uiso 1 1 calc R . 1 H9C H 0.5559 0.8796 0.1401 0.206 Uiso 1 1 calc R . 1 C10 C 0.7483(4) 0.8085(2) 0.3926(7) 0.109(2) Uani 1 1 d . . 1 H10A H 0.7408 0.768 0.3559 0.163 Uiso 1 1 calc R . 1 H10B H 0.7534 0.805 0.4783 0.163 Uiso 1 1 calc R . 1 H10C H 0.8263 0.8283 0.3921 0.163 Uiso 1 1 calc R . 1 C11 C 0.2452(3) 0.57879(11) 0.1970(2) 0.0221(5) Uani 1 1 d . . 1 C12 C 0.4950(3) 0.57572(12) 0.2292(2) 0.0242(6) Uani 1 1 d . . 1 C13 C 0.1229(3) 0.57075(12) 0.2268(3) 0.0260(6) Uani 1 1 d . . 1 C14 C 0.1430(3) 0.59435(17) 0.3565(3) 0.0421(8) Uani 1 1 d . . 1 H14A H 0.1618 0.6379 0.361 0.063 Uiso 1 1 calc R . 1 H14B H 0.2153 0.5728 0.4186 0.063 Uiso 1 1 calc R . 1 H14C H 0.0646 0.5875 0.3731 0.063 Uiso 1 1 calc R . 1 C15 C 0.0065(3) 0.60289(17) 0.1324(3) 0.0481(9) Uani 1 1 d . . 1 H15A H 0.0239 0.6465 0.1338 0.072 Uiso 1 1 calc R . 1 H15B H -0.069 0.596 0.1537 0.072 Uiso 1 1 calc R . 1 H15C H -0.0102 0.5868 0.0492 0.072 Uiso 1 1 calc R . 1 C16 C 0.0931(3) 0.50293(14) 0.2226(3) 0.0427(8) Uani 1 1 d . . 1 H16A H 0.167 0.4815 0.2828 0.064 Uiso 1 1 calc R . 1 H16B H 0.0761 0.4873 0.139 0.064 Uiso 1 1 calc R . 1 H16C H 0.0172 0.4965 0.2434 0.064 Uiso 1 1 calc R . 1 C17 C 0.6433(3) 0.57456(14) 0.2953(3) 0.0317(6) Uani 1 1 d . . 1 C18 C 0.6968(4) 0.63682(17) 0.2859(5) 0.0707(13) Uani 1 1 d . . 1 H18A H 0.6693 0.6484 0.1983 0.106 Uiso 1 1 calc R . 1 H18B H 0.7911 0.6357 0.3237 0.106 Uiso 1 1 calc R . 1 H18C H 0.6644 0.6666 0.3296 0.106 Uiso 1 1 calc R . 1 C19 C 0.7017(4) 0.52888(17) 0.2326(4) 0.0543(10) Uani 1 1 d . . 1 H19A H 0.6778 0.54 0.1451 0.081 Uiso 1 1 calc R . 1 H19B H 0.6689 0.4882 0.238 0.081 Uiso 1 1 calc R . 1 H19C H 0.7957 0.5292 0.2745 0.081 Uiso 1 1 calc R . 1 C20 C 0.6851(4) 0.5558(3) 0.4308(4) 0.0937(19) Uani 1 1 d . . 1 H20A H 0.6504 0.5156 0.4357 0.141 Uiso 1 1 calc R . 1 H20B H 0.6524 0.5852 0.4749 0.141 Uiso 1 1 calc R . 1 H20C H 0.7793 0.5547 0.469 0.141 Uiso 1 1 calc R . 1 M1 C 0.3854(4) 0.7991(3) 0.3232(4) 0 Uiso 0 1 d PR . 2 M2 C 0.3589(4) 0.5773(3) 0.1700(4) 0 Uiso 0 1 d PR . 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 Sr 0.03512(16) 0.01632(14) 0.02038(13) -0.00210(10) 0.01258(11) -0.00183(11) P1 0.0386(4) 0.0220(4) 0.0210(3) 0.0001(3) 0.0148(3) 0.0011(3) P2 0.0347(4) 0.0264(4) 0.0226(3) -0.0029(3) 0.0054(3) 0.0026(3) P3 0.0327(4) 0.0182(3) 0.0290(4) 0.0031(3) 0.0137(3) 0.0010(3) P4 0.0322(4) 0.0240(4) 0.0193(3) -0.0016(3) 0.0078(3) -0.0042(3) P5 0.0359(4) 0.0224(4) 0.0236(3) -0.0029(3) 0.0150(3) -0.0012(3) P6 0.0278(4) 0.0248(4) 0.0194(3) 0.0030(3) 0.0094(3) 0.0003(3) C1 0.0301(14) 0.0149(13) 0.0228(12) -0.0033(10) 0.0116(11) 0.0021(11) C2 0.0317(15) 0.0188(13) 0.0278(13) -0.0097(11) 0.0114(12) -0.0037(12) C3 0.0281(15) 0.0316(16) 0.0294(14) -0.0024(12) 0.0130(12) 0.0058(13) C4 0.0329(17) 0.0395(17) 0.0311(15) -0.0090(13) 0.0104(13) -0.0035(14) C5 0.0335(18) 0.067(2) 0.0400(18) 0.0002(17) 0.0213(15) 0.0020(17) C6 0.0415(19) 0.0364(18) 0.0421(18) -0.0032(15) 0.0039(15) 0.0176(15) C7 0.0326(16) 0.0312(16) 0.0417(17) -0.0140(13) 0.0197(14) -0.0082(13) C8 0.054(2) 0.040(2) 0.100(3) -0.030(2) 0.050(2) -0.0232(18) C9 0.088(4) 0.289(9) 0.054(3) -0.067(4) 0.049(3) -0.113(5) C10 0.037(2) 0.048(3) 0.235(8) 0.018(4) 0.045(4) 0.001(2) C11 0.0293(14) 0.0159(13) 0.0219(12) -0.0010(10) 0.0105(11) -0.0026(11) C12 0.0281(14) 0.0197(13) 0.0248(13) 0.0027(11) 0.0102(11) 0.0041(11) C13 0.0278(15) 0.0212(14) 0.0310(14) -0.0009(11) 0.0135(12) -0.0033(11) C14 0.044(2) 0.049(2) 0.0441(18) -0.0131(16) 0.0287(16) -0.0113(16) C15 0.0359(19) 0.055(2) 0.056(2) 0.0159(18) 0.0204(17) 0.0107(17) C16 0.043(2) 0.0274(17) 0.066(2) -0.0043(16) 0.0308(18) -0.0100(15) C17 0.0291(15) 0.0324(16) 0.0343(15) 0.0012(13) 0.0128(13) 0.0044(13) C18 0.036(2) 0.035(2) 0.120(4) -0.010(2) 0.006(2) -0.0079(17) C19 0.037(2) 0.047(2) 0.076(3) -0.0096(19) 0.0186(19) 0.0121(17) C20 0.037(2) 0.198(6) 0.039(2) 0.031(3) 0.0058(18) 0.021(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Sr M2 2.692(7) . ? Sr M1 2.788(6) . ? Sr C12 2.995(3) . ? Sr C11 3.092(3) . ? Sr P5 3.1109(7) . ? Sr C1 3.114(2) . ? Sr P4 3.1664(7) . ? Sr C2 3.168(3) . ? Sr P6 3.1722(7) . ? Sr P1 3.1781(7) . ? Sr P1 3.2200(7) 4_575 ? Sr P2 3.2350(7) . ? Sr P3 3.2397(8) . ? P1 C1 1.753(3) . ? P1 P2 2.1150(11) . ? P1 Sr 3.2200(7) 4_576 ? P2 C2 1.749(3) . ? P2 Sr 3.6652(8) 4_576 ? P3 C2 1.745(3) . ? P3 C1 1.749(3) . ? P4 C11 1.759(3) . ? P4 P5 2.1069(11) . ? P5 C12 1.756(3) . ? P6 C11 1.751(3) . ? P6 C12 1.755(3) . ? C1 C3 1.538(4) . ? C2 C7 1.554(4) . ? C3 C5 1.528(4) . ? C3 C6 1.537(4) . ? C3 C4 1.542(4) . ? C7 C9 1.494(5) . ? C7 C8 1.505(4) . ? C7 C10 1.526(6) . ? C11 C13 1.547(4) . ? C12 C17 1.545(4) . ? C13 C15 1.525(4) . ? C13 C16 1.529(4) . ? C13 C14 1.530(4) . ? C17 C18 1.519(5) . ? C17 C20 1.521(5) . ? C17 C19 1.529(4) . ? 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 M2 Sr M1 141.50(16) . . ? M2 Sr C12 28.24(10) . . ? M1 Sr C12 132.26(10) . . ? M2 Sr C11 27.42(11) . . ? M1 Sr C11 121.98(11) . . ? C12 Sr C11 52.31(7) . . ? M2 Sr P5 32.00(9) . . ? M1 Sr P5 164.87(8) . . ? C12 Sr P5 33.36(5) . . ? C11 Sr P5 57.08(5) . . ? M2 Sr C1 136.16(11) . . ? M1 Sr C1 27.33(10) . . ? C12 Sr C1 146.85(7) . . ? C11 Sr C1 109.27(7) . . ? P5 Sr C1 164.13(5) . . ? M2 Sr P4 31.28(8) . . ? M1 Sr P4 148.35(10) . . ? C12 Sr P4 57.15(5) . . ? C11 Sr P4 32.62(5) . . ? P5 Sr P4 39.21(2) . . ? C1 Sr P4 124.96(5) . . ? M2 Sr C2 148.41(10) . . ? M1 Sr C2 26.56(11) . . ? C12 Sr C2 124.29(8) . . ? C11 Sr C2 143.15(7) . . ? P5 Sr C2 145.01(5) . . ? C1 Sr C2 50.70(7) . . ? P4 Sr C2 174.81(5) . . ? M2 Sr P6 30.17(8) . . ? M1 Sr P6 112.07(10) . . ? C12 Sr P6 32.90(5) . . ? C11 Sr P6 32.43(5) . . ? P5 Sr P6 58.107(18) . . ? C1 Sr P6 115.77(5) . . ? P4 Sr P6 57.416(18) . . ? C2 Sr P6 120.55(5) . . ? M2 Sr P1 112.41(9) . . ? M1 Sr P1 31.10(10) . . ? C12 Sr P1 114.74(5) . . ? C11 Sr P1 90.88(5) . . ? P5 Sr P1 143.73(2) . . ? C1 Sr P1 32.33(5) . . ? P4 Sr P1 119.42(2) . . ? C2 Sr P1 55.41(5) . . ? P6 Sr P1 85.841(19) . . ? M2 Sr P1 107.00(9) . 4_575 ? M1 Sr P1 110.20(10) . 4_575 ? C12 Sr P1 113.72(5) . 4_575 ? C11 Sr P1 114.13(5) . 4_575 ? P5 Sr P1 81.679(19) . 4_575 ? C1 Sr P1 98.82(5) . 4_575 ? P4 Sr P1 82.598(19) . 4_575 ? C2 Sr P1 100.56(5) . 4_575 ? P6 Sr P1 137.160(19) . 4_575 ? P1 Sr P1 131.122(16) . 4_575 ? M2 Sr P2 119.15(8) . . ? M1 Sr P2 30.60(8) . . ? C12 Sr P2 102.34(5) . . ? C11 Sr P2 112.52(5) . . ? P5 Sr P2 134.27(2) . . ? C1 Sr P2 55.68(5) . . ? P4 Sr P2 144.93(2) . . ? C2 Sr P2 31.67(5) . . ? P6 Sr P2 89.564(19) . . ? P1 Sr P2 38.50(2) . . ? P1 Sr P2 132.23(2) 4_575 . ? M2 Sr P3 167.93(9) . . ? M1 Sr P3 29.22(10) . . ? C12 Sr P3 155.86(6) . . ? C11 Sr P3 141.06(5) . . ? P5 Sr P3 159.76(2) . . ? C1 Sr P3 31.88(5) . . ? P4 Sr P3 146.69(2) . . ? C2 Sr P3 31.58(5) . . ? P6 Sr P3 141.095(19) . . ? P1 Sr P3 56.335(18) . . ? P1 Sr P3 80.995(18) 4_575 . ? P2 Sr P3 55.896(19) . . ? C1 P1 P2 99.77(10) . . ? C1 P1 Sr 71.83(8) . . ? P2 P1 Sr 72.21(3) . . ? C1 P1 Sr 124.41(9) . 4_576 ? P2 P1 Sr 84.07(3) . 4_576 ? Sr P1 Sr 153.84(3) . 4_576 ? C2 P2 P1 99.15(10) . . ? C2 P2 Sr 72.06(9) . . ? P1 P2 Sr 69.29(3) . . ? C2 P2 Sr 124.37(9) . 4_576 ? P1 P2 Sr 60.91(3) . 4_576 ? Sr P2 Sr 129.05(3) . 4_576 ? C2 P3 C1 100.69(13) . . ? C2 P3 Sr 71.96(9) . . ? C1 P3 Sr 70.10(8) . . ? C11 P4 P5 99.71(10) . . ? C11 P4 Sr 71.36(8) . . ? P5 P4 Sr 68.97(3) . . ? C12 P5 P4 99.20(10) . . ? C12 P5 Sr 69.70(9) . . ? P4 P5 Sr 71.82(3) . . ? C11 P6 C12 99.96(13) . . ? C11 P6 Sr 71.26(8) . . ? C12 P6 Sr 68.00(9) . . ? C3 C1 P3 119.04(19) . . ? C3 C1 P1 121.1(2) . . ? P3 C1 P1 119.81(16) . . ? C3 C1 Sr 115.59(16) . . ? P3 C1 Sr 78.01(9) . . ? P1 C1 Sr 75.84(9) . . ? C7 C2 P3 119.1(2) . . ? C7 C2 P2 120.1(2) . . ? P3 C2 P2 120.59(17) . . ? C7 C2 Sr 123.56(17) . . ? P3 C2 Sr 76.46(9) . . ? P2 C2 Sr 76.27(9) . . ? C5 C3 C1 112.3(2) . . ? C5 C3 C6 108.3(3) . . ? C1 C3 C6 109.5(2) . . ? C5 C3 C4 109.0(3) . . ? C1 C3 C4 109.1(2) . . ? C6 C3 C4 108.6(2) . . ? C9 C7 C8 109.3(4) . . ? C9 C7 C10 108.6(5) . . ? C8 C7 C10 106.5(3) . . ? C9 C7 C2 112.3(3) . . ? C8 C7 C2 107.9(2) . . ? C10 C7 C2 112.1(3) . . ? C13 C11 P6 119.81(18) . . ? C13 C11 P4 119.09(19) . . ? P6 C11 P4 120.34(15) . . ? C13 C11 Sr 127.43(16) . . ? P6 C11 Sr 76.31(9) . . ? P4 C11 Sr 76.02(9) . . ? C17 C12 P6 120.06(19) . . ? C17 C12 P5 119.2(2) . . ? P6 C12 P5 120.73(16) . . ? C17 C12 Sr 115.65(17) . . ? P6 C12 Sr 79.10(9) . . ? P5 C12 Sr 76.94(9) . . ? C15 C13 C16 108.3(3) . . ? C15 C13 C14 108.5(3) . . ? C16 C13 C14 108.2(3) . . ? C15 C13 C11 112.1(2) . . ? C16 C13 C11 107.9(2) . . ? C14 C13 C11 111.8(2) . . ? C18 C17 C20 110.2(4) . . ? C18 C17 C19 108.0(3) . . ? C20 C17 C19 107.2(3) . . ? C18 C17 C12 109.2(3) . . ? C20 C17 C12 111.8(3) . . ? C19 C17 C12 110.4(3) . . ? #===END data_FHN-4 _audit_creation_date 2000-04-12T11:27:27-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.1beta5 _audit_conform_dict_location ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic _publ_requested_category FM #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common '[{Sr(P3C2tBu2)2(C4H4N2)}n]' _chemical_formula_moiety 'C24 H40 N2 P6 Sr' _chemical_formula_structural 'C24 H40 N2 P6 Sr' _chemical_formula_sum 'C24 H40 N2 P6 Sr' _chemical_formula_weight 630.02 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8797(3) _cell_length_b 11.5540(3) _cell_length_c 15.8655(4) _cell_angle_alpha 71.134(2) _cell_angle_beta 74.932(2) _cell_angle_gamma 68.190(2) _cell_volume 1570.80(7) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 14559 _cell_measurement_theta_min 3.705 _cell_measurement_theta_max 30.034 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_density_diffrn 1.332 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 652 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 2.037 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.633 _exptl_absorpt_correction_T_max 0.688 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_measurement_device KappaCCD _diffrn_measurement_method CCD _diffrn_reflns_number 25418 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_sigmaI/netI 0.0551 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.74 _diffrn_reflns_theta_max 30.04 _diffrn_reflns_theta_full 30.04 _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _reflns_number_total 9025 _reflns_number_gt 7336 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0116P)^2^+1.5523P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 9025 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_ref 0.0823 _refine_ls_wR_factor_gt 0.0758 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.725 _refine_diff_density_min -0.492 _refine_diff_density_rms 0.078 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' 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 Sr Sr 0.23961(2) 0.213486(19) 0.296181(13) 0.02077(5) Uani 1 1 d . . . P1 P 0.14435(8) 0.38954(7) 0.43344(4) 0.03615(16) Uani 1 1 d . A 1 P2 P -0.03101(7) 0.44273(6) 0.36206(5) 0.03590(16) Uani 1 1 d . A 1 P3 P 0.22963(7) 0.51563(6) 0.23617(4) 0.02898(14) Uani 1 1 d . A 1 P4 P 0.50559(6) 0.02541(6) 0.18995(4) 0.02685(13) Uani 1 1 d . A 1 P5 P 0.33891(7) -0.06201(6) 0.25216(4) 0.02807(13) Uani 1 1 d . A 1 P6 P 0.23021(7) 0.17552(6) 0.10355(4) 0.02678(13) Uani 1 1 d . A 1 N1 N 0.0800(2) 0.0749(2) 0.43347(13) 0.0310(4) Uani 1 1 d . A 1 N2 N 0.4143(2) 0.06828(19) 0.43076(13) 0.0289(4) Uani 1 1 d . A 1 C1 C 0.2746(3) 0.4395(2) 0.34496(17) 0.0303(5) Uani 1 1 d . A 1 C2 C 0.0495(3) 0.5105(2) 0.25409(17) 0.0291(5) Uani 1 1 d . A 1 C3 C 0.4258(3) 0.4323(3) 0.3615(2) 0.0397(6) Uani 1 1 d . A 1 C4 C 0.4306(4) 0.5704(3) 0.3416(3) 0.0620(10) Uani 1 1 d . A 1 H4A H 0.35 0.617 0.3813 0.093 Uiso 1 1 calc R A 1 H4B H 0.4193 0.6149 0.2785 0.093 Uiso 1 1 calc R A 1 H4C H 0.5253 0.5673 0.3523 0.093 Uiso 1 1 calc R A 1 C5 C 0.4501(4) 0.3649(3) 0.4597(2) 0.0577(9) Uani 1 1 d . A 1 H5A H 0.3701 0.4104 0.5003 0.087 Uiso 1 1 calc R A 1 H5B H 0.5449 0.3657 0.4676 0.087 Uiso 1 1 calc R A 1 H5C H 0.4508 0.2756 0.4739 0.087 Uiso 1 1 calc R A 1 C6 C 0.5516(3) 0.3599(3) 0.2995(2) 0.0527(8) Uani 1 1 d . A 1 H6A H 0.549 0.2718 0.3123 0.079 Uiso 1 1 calc R A 1 H6B H 0.6463 0.3571 0.31 0.079 Uiso 1 1 calc R A 1 H6C H 0.5401 0.4043 0.2364 0.079 Uiso 1 1 calc R A 1 C7 C -0.0461(3) 0.5784(2) 0.17855(19) 0.0346(6) Uani 1 1 d . A 1 C8 C 0.0401(4) 0.6321(4) 0.0897(2) 0.0734(12) Uani 1 1 d . A 1 H8A H 0.0806 0.6927 0.0979 0.11 Uiso 1 1 calc R A 1 H8B H -0.0256 0.6769 0.0443 0.11 Uiso 1 1 calc R A 1 H8C H 0.1211 0.5614 0.0696 0.11 Uiso 1 1 calc R A 1 C9 C -0.1708(4) 0.6929(3) 0.2056(3) 0.0755(12) Uani 1 1 d . A 1 H9A H -0.1287 0.7514 0.2151 0.113 Uiso 1 1 calc R A 1 H9B H -0.2324 0.6619 0.2614 0.113 Uiso 1 1 calc R A 1 H9C H -0.2312 0.7388 0.1575 0.113 Uiso 1 1 calc R A 1 C10 C -0.1101(5) 0.4868(4) 0.1659(3) 0.0894(16) Uani 1 1 d . A 1 H10A H -0.1709 0.5311 0.1179 0.134 Uiso 1 1 calc R A 1 H10B H -0.1712 0.4566 0.2223 0.134 Uiso 1 1 calc R A 1 H10C H -0.0298 0.413 0.1492 0.134 Uiso 1 1 calc R A 1 C11 C 0.4117(2) 0.1558(2) 0.11053(14) 0.0233(4) Uani 1 1 d . A 1 C12 C 0.1983(3) 0.0443(2) 0.19060(16) 0.0263(5) Uani 1 1 d . A 1 C13 C 0.4955(3) 0.2403(2) 0.03636(15) 0.0290(5) Uani 1 1 d . A 1 C14 C 0.3988(3) 0.3811(3) 0.01177(19) 0.0419(6) Uani 1 1 d . A 1 H14A H 0.3086 0.386 -0.0061 0.063 Uiso 1 1 calc R A 1 H14B H 0.4532 0.4305 -0.0384 0.063 Uiso 1 1 calc R A 1 H14C H 0.3726 0.4171 0.0641 0.063 Uiso 1 1 calc R A 1 C15 C 0.6336(3) 0.2375(3) 0.0635(2) 0.0496(8) Uani 1 1 d . A 1 H15A H 0.6829 0.2924 0.0142 0.074 Uiso 1 1 calc R A 1 H15B H 0.7008 0.1489 0.076 0.074 Uiso 1 1 calc R A 1 H15C H 0.6062 0.2695 0.1177 0.074 Uiso 1 1 calc R A 1 C16 C 0.5381(4) 0.1898(3) -0.04870(19) 0.0516(8) Uani 1 1 d . A 1 H16A H 0.449 0.1915 -0.0659 0.077 Uiso 1 1 calc R A 1 H16B H 0.6054 0.1013 -0.0362 0.077 Uiso 1 1 calc R A 1 H16C H 0.5872 0.2447 -0.0981 0.077 Uiso 1 1 calc R A 1 C17 C 0.0503(3) 0.0183(2) 0.20333(17) 0.0320(5) Uani 1 1 d . A 1 C18 C -0.0804(3) 0.1359(3) 0.2203(2) 0.0422(6) Uani 1 1 d . A 1 H18A H -0.0734 0.2114 0.1705 0.063 Uiso 1 1 calc R A 1 H18B H -0.0786 0.1517 0.277 0.063 Uiso 1 1 calc R A 1 H18C H -0.1728 0.12 0.2242 0.063 Uiso 1 1 calc R A 1 C19 C 0.0398(3) -0.0086(3) 0.1165(2) 0.0442(7) Uani 1 1 d . A 1 H19A H 0.1228 -0.0839 0.1046 0.066 Uiso 1 1 calc R A 1 H19B H 0.0434 0.0665 0.0657 0.066 Uiso 1 1 calc R A 1 H19C H -0.0533 -0.0255 0.1242 0.066 Uiso 1 1 calc R A 1 C20 C 0.0378(4) -0.0990(3) 0.2815(2) 0.0486(7) Uani 1 1 d . A 1 H20A H 0.1211 -0.1749 0.2712 0.073 Uiso 1 1 calc R A 1 H20B H -0.055 -0.1143 0.2851 0.073 Uiso 1 1 calc R A 1 H20C H 0.0392 -0.0828 0.3382 0.073 Uiso 1 1 calc R A 1 C21 C -0.0630(3) 0.1243(2) 0.46434(16) 0.0309(5) Uani 1 1 d . . 1 H21 H -0.1121 0.2129 0.4405 0.037 Uiso 1 1 calc R . 1 C22 C 0.1419(3) -0.0506(2) 0.47014(16) 0.0319(5) Uani 1 1 d . . 1 H22 H 0.2435 -0.0903 0.4505 0.038 Uiso 1 1 calc R . 1 C23 C 0.3583(3) 0.0664(2) 0.51725(16) 0.0306(5) Uani 1 1 d . . 1 H23 H 0.2571 0.1124 0.5325 0.037 Uiso 1 1 calc R . 1 C24 C 0.5567(3) 0.0004(2) 0.41447(16) 0.0301(5) Uani 1 1 d . . 1 H24 H 0.6013 -0.0021 0.3541 0.036 Uiso 1 1 calc R . 1 M1 C 0.1334 0.4596 0.3261 0 Uiso 0 1 d P A 2 M2 C 0.3369 0.0678 0.1694 0 Uiso 0 1 d P 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 Sr 0.02090(10) 0.02013(10) 0.01918(10) -0.00521(7) -0.00309(7) -0.00401(7) P1 0.0412(4) 0.0335(3) 0.0278(3) -0.0146(3) -0.0018(3) -0.0019(3) P2 0.0264(3) 0.0302(3) 0.0414(4) -0.0104(3) 0.0027(3) -0.0025(3) P3 0.0291(3) 0.0249(3) 0.0334(3) -0.0050(3) -0.0087(3) -0.0086(2) P4 0.0231(3) 0.0284(3) 0.0248(3) -0.0092(2) -0.0054(2) -0.0003(2) P5 0.0315(3) 0.0210(3) 0.0283(3) -0.0065(2) -0.0064(3) -0.0032(2) P6 0.0268(3) 0.0282(3) 0.0258(3) -0.0045(2) -0.0095(2) -0.0075(2) N1 0.0316(11) 0.0338(11) 0.0264(10) -0.0044(9) -0.0018(8) -0.0137(9) N2 0.0287(10) 0.0288(10) 0.0253(10) -0.0025(8) -0.0095(8) -0.0050(8) C1 0.0352(13) 0.0234(11) 0.0342(13) -0.0114(10) -0.0097(11) -0.0048(10) C2 0.0270(11) 0.0185(10) 0.0396(13) -0.0086(10) -0.0077(10) -0.0022(9) C3 0.0440(15) 0.0321(13) 0.0517(17) -0.0107(12) -0.0222(14) -0.0118(12) C4 0.072(2) 0.0430(17) 0.092(3) -0.0129(18) -0.041(2) -0.0254(16) C5 0.073(2) 0.0541(19) 0.062(2) -0.0071(16) -0.0417(19) -0.0226(17) C6 0.0324(15) 0.0573(19) 0.072(2) -0.0183(17) -0.0144(15) -0.0120(14) C7 0.0300(12) 0.0250(12) 0.0490(16) -0.0063(11) -0.0152(12) -0.0054(10) C8 0.054(2) 0.092(3) 0.051(2) 0.006(2) -0.0261(18) -0.006(2) C9 0.063(2) 0.052(2) 0.100(3) -0.028(2) -0.044(2) 0.0235(17) C10 0.124(4) 0.058(2) 0.117(4) 0.006(2) -0.088(3) -0.042(2) C11 0.0258(11) 0.0245(11) 0.0202(10) -0.0085(9) -0.0056(9) -0.0050(9) C12 0.0281(11) 0.0257(11) 0.0273(11) -0.0101(9) -0.0054(9) -0.0074(9) C13 0.0298(12) 0.0333(12) 0.0236(11) -0.0076(10) -0.0020(9) -0.0107(10) C14 0.0442(16) 0.0351(14) 0.0412(15) -0.0003(12) -0.0060(13) -0.0153(12) C15 0.0391(16) 0.063(2) 0.0491(17) -0.0010(15) -0.0110(14) -0.0269(15) C16 0.064(2) 0.0577(19) 0.0351(15) -0.0200(14) 0.0120(14) -0.0276(16) C17 0.0335(13) 0.0341(13) 0.0338(13) -0.0093(11) -0.0080(11) -0.0144(11) C18 0.0292(13) 0.0459(16) 0.0563(18) -0.0207(14) -0.0062(12) -0.0110(12) C19 0.0468(16) 0.0546(18) 0.0468(16) -0.0213(14) -0.0104(13) -0.0238(14) C20 0.0537(18) 0.0517(18) 0.0525(18) -0.0049(15) -0.0124(15) -0.0343(15) C21 0.0310(12) 0.0319(12) 0.0275(12) -0.0044(10) -0.0035(10) -0.0109(10) C22 0.0286(12) 0.0360(13) 0.0293(12) -0.0068(10) -0.0005(10) -0.0122(10) C23 0.0276(12) 0.0342(13) 0.0283(12) -0.0064(10) -0.0092(10) -0.0059(10) C24 0.0321(12) 0.0331(13) 0.0232(11) -0.0057(10) -0.0066(10) -0.0080(10) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Sr N1 2.762(2) . ? Sr M2 2.7906(2) . ? Sr N2 2.7928(18) . ? Sr M1 2.7944(2) . ? Sr C1 3.107(2) . ? Sr C11 3.136(2) . ? Sr C12 3.140(2) . ? Sr C2 3.183(2) . ? Sr P1 3.1847(7) . ? Sr P4 3.2079(6) . ? Sr P2 3.2143(7) . ? Sr P5 3.2161(6) . ? Sr P6 3.2537(6) . ? Sr P3 3.2782(7) . ? P1 C1 1.746(3) . ? P1 P2 2.1073(10) . ? P2 C2 1.751(3) . ? P3 C2 1.748(2) . ? P3 C1 1.754(2) . ? P4 C11 1.749(2) . ? P4 P5 2.1101(9) . ? P5 C12 1.748(2) . ? P6 C11 1.750(2) . ? P6 C12 1.755(2) . ? N1 C21 1.335(3) . ? N1 C22 1.340(3) . ? N2 C24 1.335(3) . ? N2 C23 1.336(3) . ? C1 C3 1.551(3) . ? C2 C7 1.541(3) . ? C3 C6 1.529(4) . ? C3 C5 1.537(4) . ? C3 C4 1.540(4) . ? C7 C10 1.504(4) . ? C7 C8 1.516(4) . ? C7 C9 1.527(4) . ? C11 C13 1.541(3) . ? C12 C17 1.550(3) . ? C13 C15 1.521(3) . ? C13 C14 1.530(3) . ? C13 C16 1.539(4) . ? C17 C18 1.529(4) . ? C17 C20 1.532(4) . ? C17 C19 1.543(4) . ? C21 C22 1.383(3) 2_556 ? C22 C21 1.383(3) 2_556 ? C23 C24 1.387(3) 2_656 ? C24 C23 1.388(3) 2_656 ? 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 N1 Sr M2 101.70(4) . . ? N1 Sr N2 71.98(6) . . ? M2 Sr N2 104.34(4) . . ? N1 Sr M1 104.54(4) . . ? M2 Sr M1 146.728(8) . . ? N2 Sr M1 102.98(4) . . ? N1 Sr C1 113.77(6) . . ? M2 Sr C1 143.95(5) . . ? N2 Sr C1 81.72(6) . . ? M1 Sr C1 27.22(4) . . ? N1 Sr C11 128.77(6) . . ? M2 Sr C11 27.06(4) . . ? N2 Sr C11 109.78(6) . . ? M1 Sr C11 123.37(4) . . ? C1 Sr C11 117.14(6) . . ? N1 Sr C12 80.31(6) . . ? M2 Sr C12 27.06(4) . . ? N2 Sr C12 112.95(6) . . ? M1 Sr C12 143.23(4) . . ? C1 Sr C12 162.90(6) . . ? C11 Sr C12 50.94(6) . . ? N1 Sr C2 109.32(6) . . ? M2 Sr C2 123.41(5) . . ? N2 Sr C2 129.58(6) . . ? M1 Sr C2 26.62(4) . . ? C1 Sr C2 50.66(6) . . ? C11 Sr C2 106.66(6) . . ? C12 Sr C2 116.93(6) . . ? N1 Sr P1 82.04(5) . . ? M2 Sr P1 176.136(16) . . ? N2 Sr P1 75.80(4) . . ? M1 Sr P1 31.061(13) . . ? C1 Sr P1 32.19(5) . . ? C11 Sr P1 149.17(4) . . ? C12 Sr P1 156.41(5) . . ? C2 Sr P1 55.43(5) . . ? N1 Sr P4 110.51(5) . . ? M2 Sr P4 30.779(11) . . ? N2 Sr P4 79.28(4) . . ? M1 Sr P4 143.570(14) . . ? C1 Sr P4 122.73(5) . . ? C11 Sr P4 31.98(4) . . ? C12 Sr P4 55.56(4) . . ? C2 Sr P4 136.73(5) . . ? P1 Sr P4 146.883(19) . . ? N1 Sr P2 79.15(5) . . ? M2 Sr P2 142.814(15) . . ? N2 Sr P2 110.99(4) . . ? M1 Sr P2 30.635(13) . . ? C1 Sr P2 55.56(5) . . ? C11 Sr P2 136.35(4) . . ? C12 Sr P2 121.93(4) . . ? C2 Sr P2 31.77(5) . . ? P1 Sr P2 38.451(19) . . ? P4 Sr P2 168.137(18) . . ? N1 Sr P5 75.18(5) . . ? M2 Sr P5 30.677(11) . . ? N2 Sr P5 81.67(4) . . ? M1 Sr P5 175.080(13) . . ? C1 Sr P5 157.35(5) . . ? C11 Sr P5 55.48(4) . . ? C12 Sr P5 31.89(4) . . ? C2 Sr P5 148.67(5) . . ? P1 Sr P5 151.949(18) . . ? P4 Sr P5 38.352(17) . . ? P2 Sr P5 146.083(19) . . ? N1 Sr P6 109.65(4) . . ? M2 Sr P6 29.108(11) . . ? N2 Sr P6 133.38(4) . . ? M1 Sr P6 120.282(13) . . ? C1 Sr P6 131.31(5) . . ? C11 Sr P6 31.72(4) . . ? C12 Sr P6 31.80(4) . . ? C2 Sr P6 94.93(5) . . ? P1 Sr P6 150.304(17) . . ? P4 Sr P6 55.935(15) . . ? P2 Sr P6 115.063(18) . . ? P5 Sr P6 55.865(16) . . ? N1 Sr P3 133.29(5) . . ? M2 Sr P3 120.811(14) . . ? N2 Sr P3 111.23(4) . . ? M1 Sr P3 28.892(12) . . ? C1 Sr P3 31.75(5) . . ? C11 Sr P3 95.17(4) . . ? C12 Sr P3 131.28(4) . . ? C2 Sr P3 31.35(4) . . ? P1 Sr P3 56.024(18) . . ? P4 Sr P3 115.898(18) . . ? P2 Sr P3 55.622(18) . . ? P5 Sr P3 150.632(18) . . ? P6 Sr P3 100.427(17) . . ? C1 P1 P2 99.38(8) . . ? C1 P1 Sr 71.45(8) . . ? P2 P1 Sr 71.53(3) . . ? C2 P2 P1 99.84(8) . . ? C2 P2 Sr 73.12(7) . . ? P1 P2 Sr 70.02(2) . . ? C2 P3 C1 100.44(12) . . ? C2 P3 Sr 71.30(7) . . ? C1 P3 Sr 68.74(8) . . ? C11 P4 P5 99.63(8) . . ? C11 P4 Sr 71.74(7) . . ? P5 P4 Sr 71.03(2) . . ? C12 P5 P4 99.77(8) . . ? C12 P5 Sr 71.66(8) . . ? P4 P5 Sr 70.61(2) . . ? C11 P6 C12 100.73(11) . . ? C11 P6 Sr 70.43(7) . . ? C12 P6 Sr 70.53(8) . . ? C21 N1 C22 115.6(2) . . ? C21 N1 Sr 123.45(16) . . ? C22 N1 Sr 120.81(16) . . ? C24 N2 C23 115.69(19) . . ? C24 N2 Sr 123.82(15) . . ? C23 N2 Sr 120.47(15) . . ? C3 C1 P1 121.53(18) . . ? C3 C1 P3 117.78(19) . . ? P1 C1 P3 120.34(14) . . ? C3 C1 Sr 120.79(15) . . ? P1 C1 Sr 76.36(8) . . ? P3 C1 Sr 79.52(8) . . ? C7 C2 P3 120.71(18) . . ? C7 C2 P2 118.98(18) . . ? P3 C2 P2 119.95(14) . . ? C7 C2 Sr 124.33(15) . . ? P3 C2 Sr 77.34(8) . . ? P2 C2 Sr 75.11(8) . . ? C6 C3 C5 108.6(2) . . ? C6 C3 C4 109.4(3) . . ? C5 C3 C4 107.5(2) . . ? C6 C3 C1 110.3(2) . . ? C5 C3 C1 112.3(2) . . ? C4 C3 C1 108.6(2) . . ? C10 C7 C8 109.6(3) . . ? C10 C7 C9 109.7(3) . . ? C8 C7 C9 106.8(3) . . ? C10 C7 C2 110.2(2) . . ? C8 C7 C2 112.2(2) . . ? C9 C7 C2 108.3(2) . . ? C13 C11 P4 120.15(16) . . ? C13 C11 P6 119.04(15) . . ? P4 C11 P6 120.02(13) . . ? C13 C11 Sr 125.47(14) . . ? P4 C11 Sr 76.27(7) . . ? P6 C11 Sr 77.85(8) . . ? C17 C12 P5 121.77(17) . . ? C17 C12 P6 118.06(16) . . ? P5 C12 P6 119.83(14) . . ? C17 C12 Sr 122.33(15) . . ? P5 C12 Sr 76.45(8) . . ? P6 C12 Sr 77.67(8) . . ? C15 C13 C14 107.6(2) . . ? C15 C13 C16 109.6(2) . . ? C14 C13 C16 107.5(2) . . ? C15 C13 C11 112.6(2) . . ? C14 C13 C11 111.8(2) . . ? C16 C13 C11 107.6(2) . . ? C18 C17 C20 108.9(2) . . ? C18 C17 C19 108.3(2) . . ? C20 C17 C19 107.7(2) . . ? C18 C17 C12 110.6(2) . . ? C20 C17 C12 112.3(2) . . ? C19 C17 C12 109.0(2) . . ? N1 C21 C22 122.1(2) . 2_556 ? N1 C22 C21 122.3(2) . 2_556 ? N1 C22 Sr 40.74(12) . . ? C21 C22 Sr 162.81(18) 2_556 . ? N2 C23 C24 122.1(2) . 2_656 ? N2 C23 Sr 41.18(11) . . ? C24 C23 Sr 163.13(18) 2_656 . ? N2 C24 C23 122.2(2) . 2_656 ? #===END