 
data_e:\kali\mk123_4m\abs\mk123_4m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ?
_chemical_formula_moiety          'C3 N3 O3, Sr, Li' 
_chemical_formula_sum 
 'C3 Li N3 O3 Sr' 
_chemical_formula_weight          220.62 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Sr'  'Sr'  -1.5307   3.2498 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Li'  'Li'  -0.0003   0.0001 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'C 2/c' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    11.662(2) 
_cell_length_b                    6.8070(10) 
_cell_length_c                    12.447(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  103.09(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      962.4(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     8000 
_cell_measurement_theta_min       6.7  
_cell_measurement_theta_max       51.9 
 
_exptl_crystal_description        'stick' 
_exptl_crystal_colour             'white' 
_exptl_crystal_size_max           0.08 
_exptl_crystal_size_mid           0.04 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.045 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              832 
_exptl_absorpt_coefficient_mu     11.133 
_exptl_absorpt_correction_type    'numerical' 
_exptl_absorpt_correction_T_min   0.2860 
_exptl_absorpt_correction_T_max   0.5351 
_exptl_absorpt_process_details    'STOE X-Red/X-Shape' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4548 
_diffrn_reflns_av_R_equivalents   0.0421 
_diffrn_reflns_av_sigmaI/netI     0.0285 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          3.49 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              833 
_reflns_number_gt                 714 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0269P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          833 
_refine_ls_number_parameters      100 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0272 
_refine_ls_R_factor_gt            0.0200 
_refine_ls_wR_factor_ref          0.0429 
_refine_ls_wR_factor_gt           0.0418 
_refine_ls_goodness_of_fit_ref    0.991 
_refine_ls_restrained_S_all       0.991 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sr1 Sr 0.66982(3) 0.10179(4) 0.34404(2) 0.01385(12) Uani 1 1 d . . . 
O1 O 0.4589(2) -0.0290(4) 0.3609(2) 0.0209(6) Uani 1 1 d . . . 
O2 O 0.66417(19) 0.3426(3) 0.17902(17) 0.0144(5) Uani 1 1 d . . . 
O3 O 0.77771(19) 0.0267(4) 0.55265(18) 0.0175(5) Uani 1 1 d . . . 
N1 N 0.3917(2) -0.3414(4) 0.3409(2) 0.0149(6) Uani 1 1 d . . . 
N2 N 0.4672(2) 0.4002(4) 0.1193(2) 0.0145(6) Uani 1 1 d . . . 
N3 N 0.5936(2) -0.2675(4) 0.4150(2) 0.0150(6) Uani 1 1 d . . . 
C1 C 0.4805(3) -0.2153(5) 0.3725(2) 0.0133(7) Uani 1 1 d . . . 
C2 C 0.5787(3) 0.4661(5) 0.1523(2) 0.0122(7) Uani 1 1 d . . . 
C3 C 0.8839(3) -0.0359(5) 0.5855(2) 0.0128(7) Uani 1 1 d . . . 
Li1 Li 0.3533(5) 0.1312(9) 0.4262(4) 0.0206(12) Uani 1 1 d . . . 
 
 
_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 O2 2.617(2) . ? 
Sr1 N1 2.625(3) 3 ? 
Sr1 O3 2.666(2) . ? 
Sr1 O1 2.668(2) . ? 
Sr1 O2 2.682(2) 4_645 ? 
Sr1 N2 2.687(3) 2_655 ? 
Sr1 O1 2.796(3) 2_655 ? 
Sr1 O3 2.840(2) 7_656 ? 
Sr1 N3 2.871(3) . ? 
Sr1 C2 3.065(3) 4_645 ? 
Sr1 C1 3.164(3) . ? 
Sr1 C3 3.185(3) 7_656 ? 
O1 C1 1.295(4) . ? 
O1 Li1 1.954(6) . ? 
O1 Sr1 2.796(3) 2_655 ? 
O2 C2 1.289(4) . ? 
O2 Li1 1.925(6) 2_655 ? 
O2 Sr1 2.682(2) 4_655 ? 
O3 C3 1.286(4) . ? 
O3 Li1 1.934(6) 5_656 ? 
O3 Sr1 2.840(2) 7_656 ? 
N1 C1 1.334(4) . ? 
N1 C2 1.353(4) 2_645 ? 
N1 Sr1 2.625(3) 3_445 ? 
N2 C3 1.337(4) 8_455 ? 
N2 C2 1.349(4) . ? 
N2 Sr1 2.687(3) 2_655 ? 
N3 C1 1.353(4) . ? 
N3 C3 1.364(4) 7_646 ? 
N3 Li1 2.144(6) 5_656 ? 
C2 N1 1.353(4) 2_665 ? 
C2 Li1 2.671(7) 2_655 ? 
C2 Sr1 3.065(3) 4_655 ? 
C3 N2 1.337(4) 8_556 ? 
C3 N3 1.364(4) 7_646 ? 
C3 Sr1 3.185(3) 7_656 ? 
Li1 O2 1.925(6) 2_655 ? 
Li1 O3 1.934(6) 5_656 ? 
Li1 N3 2.144(6) 5_656 ? 
Li1 C2 2.671(7) 2_655 ? 
Li1 Sr1 3.319(5) 2_655 ? 
Li1 Sr1 3.334(5) 5_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 
O2 Sr1 N1 75.26(8) . 3 ? 
O2 Sr1 O3 143.80(7) . . ? 
N1 Sr1 O3 78.09(7) 3 . ? 
O2 Sr1 O1 114.26(7) . . ? 
N1 Sr1 O1 168.39(8) 3 . ? 
O3 Sr1 O1 95.71(7) . . ? 
O2 Sr1 O2 102.62(4) . 4_645 ? 
N1 Sr1 O2 50.03(8) 3 4_645 ? 
O3 Sr1 O2 77.60(7) . 4_645 ? 
O1 Sr1 O2 119.32(7) . 4_645 ? 
O2 Sr1 N2 75.50(7) . 2_655 ? 
N1 Sr1 N2 121.14(8) 3 2_655 ? 
O3 Sr1 N2 98.46(7) . 2_655 ? 
O1 Sr1 N2 69.18(8) . 2_655 ? 
O2 Sr1 N2 170.72(8) 4_645 2_655 ? 
O2 Sr1 O1 64.56(7) . 2_655 ? 
N1 Sr1 O1 111.13(8) 3 2_655 ? 
O3 Sr1 O1 149.88(7) . 2_655 ? 
O1 Sr1 O1 69.61(8) . 2_655 ? 
O2 Sr1 O1 86.81(7) 4_645 2_655 ? 
N2 Sr1 O1 100.30(7) 2_655 2_655 ? 
O2 Sr1 O3 76.24(7) . 7_656 ? 
N1 Sr1 O3 76.32(8) 3 7_656 ? 
O3 Sr1 O3 73.98(8) . 7_656 ? 
O1 Sr1 O3 111.67(7) . 7_656 ? 
O2 Sr1 O3 123.18(7) 4_645 7_656 ? 
N2 Sr1 O3 47.56(7) 2_655 7_656 ? 
O1 Sr1 O3 135.44(7) 2_655 7_656 ? 
O2 Sr1 N3 146.64(7) . . ? 
N1 Sr1 N3 120.56(8) 3 . ? 
O3 Sr1 N3 69.10(8) . . ? 
O1 Sr1 N3 47.84(8) . . ? 
O2 Sr1 N3 74.82(7) 4_645 . ? 
N2 Sr1 N3 111.86(8) 2_655 . ? 
O1 Sr1 N3 82.08(7) 2_655 . ? 
O3 Sr1 N3 133.66(7) 7_656 . ? 
O2 Sr1 C2 93.10(8) . 4_645 ? 
N1 Sr1 C2 26.06(9) 3 4_645 ? 
O3 Sr1 C2 71.88(7) . 4_645 ? 
O1 Sr1 C2 142.59(8) . 4_645 ? 
O2 Sr1 C2 24.78(8) 4_645 4_645 ? 
N2 Sr1 C2 146.00(8) 2_655 4_645 ? 
O1 Sr1 C2 103.40(7) 2_655 4_645 ? 
O3 Sr1 C2 98.87(8) 7_656 4_645 ? 
N3 Sr1 C2 95.36(8) . 4_645 ? 
O2 Sr1 C1 128.39(8) . . ? 
N1 Sr1 C1 144.81(8) 3 . ? 
O3 Sr1 C1 86.98(8) . . ? 
O1 Sr1 C1 23.76(8) . . ? 
O2 Sr1 C1 95.86(7) 4_645 . ? 
N2 Sr1 C1 92.29(8) 2_655 . ? 
O1 Sr1 C1 68.97(7) 2_655 . ? 
O3 Sr1 C1 129.86(7) 7_656 . ? 
N3 Sr1 C1 25.31(8) . . ? 
C2 Sr1 C1 118.84(8) 4_645 . ? 
O2 Sr1 C3 70.34(7) . 7_656 ? 
N1 Sr1 C3 97.09(8) 3 7_656 ? 
O3 Sr1 C3 89.34(8) . 7_656 ? 
O1 Sr1 C3 92.60(8) . 7_656 ? 
O2 Sr1 C3 146.25(8) 4_645 7_656 ? 
N2 Sr1 C3 24.49(8) 2_655 7_656 ? 
O1 Sr1 C3 116.63(8) 2_655 7_656 ? 
O3 Sr1 C3 23.76(8) 7_656 7_656 ? 
N3 Sr1 C3 129.33(7) . 7_656 ? 
C2 Sr1 C3 121.51(9) 4_645 7_656 ? 
C1 Sr1 C3 114.60(8) . 7_656 ? 
C1 O1 Li1 128.7(3) . . ? 
C1 O1 Sr1 100.13(19) . . ? 
Li1 O1 Sr1 121.7(2) . . ? 
C1 O1 Sr1 117.7(2) . 2_655 ? 
Li1 O1 Sr1 86.75(19) . 2_655 ? 
Sr1 O1 Sr1 97.82(8) . 2_655 ? 
C2 O2 Li1 110.8(3) . 2_655 ? 
C2 O2 Sr1 119.43(17) . . ? 
Li1 O2 Sr1 92.62(19) 2_655 . ? 
C2 O2 Sr1 94.49(18) . 4_655 ? 
Li1 O2 Sr1 112.74(19) 2_655 4_655 ? 
Sr1 O2 Sr1 127.26(9) . 4_655 ? 
C3 O3 Li1 120.4(3) . 5_656 ? 
C3 O3 Sr1 125.53(18) . . ? 
Li1 O3 Sr1 91.49(18) 5_656 . ? 
C3 O3 Sr1 93.31(19) . 7_656 ? 
Li1 O3 Sr1 121.9(2) 5_656 7_656 ? 
Sr1 O3 Sr1 106.02(8) . 7_656 ? 
C1 N1 C2 115.7(3) . 2_645 ? 
C1 N1 Sr1 142.4(2) . 3_445 ? 
C2 N1 Sr1 95.5(2) 2_645 3_445 ? 
C3 N2 C2 116.6(3) 8_455 . ? 
C3 N2 Sr1 99.10(19) 8_455 2_655 ? 
C2 N2 Sr1 140.3(2) . 2_655 ? 
C1 N3 C3 115.3(3) . 7_646 ? 
C1 N3 Li1 107.4(2) . 5_656 ? 
C3 N3 Li1 114.4(3) 7_646 5_656 ? 
C1 N3 Sr1 89.58(19) . . ? 
C3 N3 Sr1 141.72(19) 7_646 . ? 
Li1 N3 Sr1 81.96(18) 5_656 . ? 
O1 C1 N1 118.6(3) . . ? 
O1 C1 N3 116.7(3) . . ? 
N1 C1 N3 124.8(3) . . ? 
O1 C1 Sr1 56.11(16) . . ? 
N1 C1 Sr1 157.0(2) . . ? 
N3 C1 Sr1 65.11(17) . . ? 
O2 C2 N2 119.8(3) . . ? 
O2 C2 N1 116.4(3) . 2_665 ? 
N2 C2 N1 123.8(3) . 2_665 ? 
O2 C2 Li1 42.36(19) . 2_655 ? 
N2 C2 Li1 87.1(2) . 2_655 ? 
N1 C2 Li1 139.2(2) 2_665 2_655 ? 
O2 C2 Sr1 60.73(16) . 4_655 ? 
N2 C2 Sr1 163.28(19) . 4_655 ? 
N1 C2 Sr1 58.48(16) 2_665 4_655 ? 
Li1 C2 Sr1 84.27(15) 2_655 4_655 ? 
O3 C3 N2 116.7(3) . 8_556 ? 
O3 C3 N3 119.7(3) . 7_646 ? 
N2 C3 N3 123.5(3) 8_556 7_646 ? 
O3 C3 Sr1 62.92(17) . 7_656 ? 
N2 C3 Sr1 56.41(17) 8_556 7_656 ? 
N3 C3 Sr1 164.02(19) 7_646 7_656 ? 
O2 Li1 O3 122.9(3) 2_655 5_656 ? 
O2 Li1 O1 96.5(2) 2_655 . ? 
O3 Li1 O1 109.8(3) 5_656 . ? 
O2 Li1 N3 105.5(3) 2_655 5_656 ? 
O3 Li1 N3 100.8(2) 5_656 5_656 ? 
O1 Li1 N3 123.2(3) . 5_656 ? 
O2 Li1 C2 26.81(13) 2_655 2_655 ? 
O3 Li1 C2 146.4(3) 5_656 2_655 ? 
O1 Li1 C2 93.3(2) . 2_655 ? 
N3 Li1 C2 85.5(2) 5_656 2_655 ? 
O2 Li1 Sr1 51.97(14) 2_655 2_655 ? 
O3 Li1 Sr1 102.6(2) 5_656 2_655 ? 
O1 Li1 Sr1 57.25(15) . 2_655 ? 
N3 Li1 Sr1 154.3(3) 5_656 2_655 ? 
C2 Li1 Sr1 69.10(13) 2_655 2_655 ? 
O2 Li1 Sr1 157.3(3) 2_655 5_656 ? 
O3 Li1 Sr1 53.06(14) 5_656 5_656 ? 
O1 Li1 Sr1 105.8(2) . 5_656 ? 
N3 Li1 Sr1 58.49(14) 5_656 5_656 ? 
C2 Li1 Sr1 143.9(2) 2_655 5_656 ? 
Sr1 Li1 Sr1 146.8(2) 2_655 5_656 ? 
O2 Li1 Sr1 39.86(14) 2_655 3_455 ? 
O3 Li1 Sr1 95.1(2) 5_656 3_455 ? 
O1 Li1 Sr1 135.8(2) . 3_455 ? 
N3 Li1 Sr1 84.97(19) 5_656 3_455 ? 
C2 Li1 Sr1 52.21(13) 2_655 3_455 ? 
Sr1 Li1 Sr1 82.45(12) 2_655 3_455 ? 
Sr1 Li1 Sr1 118.32(15) 5_656 3_455 ? 
O2 Li1 Sr1 80.07(18) 2_655 . ? 
O3 Li1 Sr1 143.1(3) 5_656 . ? 
O1 Li1 Sr1 34.08(13) . . ? 
N3 Li1 Sr1 99.5(2) 5_656 . ? 
C2 Li1 Sr1 65.60(13) 2_655 . ? 
Sr1 Li1 Sr1 67.10(9) 2_655 . ? 
Sr1 Li1 Sr1 116.63(16) 5_656 . ? 
Sr1 Li1 Sr1 117.15(14) 3_455 . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
O2 Sr1 O1 C1 131.84(18) . . . . ? 
N1 Sr1 O1 C1 -11.9(5) 3 . . . ? 
O3 Sr1 O1 C1 -68.98(19) . . . . ? 
O2 Sr1 O1 C1 10.0(2) 4_645 . . . ? 
N2 Sr1 O1 C1 -165.9(2) 2_655 . . . ? 
O1 Sr1 O1 C1 83.92(17) 2_655 . . . ? 
O3 Sr1 O1 C1 -143.99(17) 7_656 . . . ? 
N3 Sr1 O1 C1 -14.03(17) . . . . ? 
C2 Sr1 O1 C1 -1.5(2) 4_645 . . . ? 
C3 Sr1 O1 C1 -158.58(19) 7_656 . . . ? 
O2 Sr1 O1 Li1 -79.2(2) . . . . ? 
N1 Sr1 O1 Li1 137.0(4) 3 . . . ? 
O3 Sr1 O1 Li1 80.0(2) . . . . ? 
O2 Sr1 O1 Li1 158.9(2) 4_645 . . . ? 
N2 Sr1 O1 Li1 -16.9(2) 2_655 . . . ? 
O1 Sr1 O1 Li1 -127.1(2) 2_655 . . . ? 
O3 Sr1 O1 Li1 5.0(2) 7_656 . . . ? 
N3 Sr1 O1 Li1 134.9(3) . . . . ? 
C2 Sr1 O1 Li1 147.4(2) 4_645 . . . ? 
C1 Sr1 O1 Li1 148.9(3) . . . . ? 
C3 Sr1 O1 Li1 -9.6(2) 7_656 . . . ? 
O2 Sr1 O1 Sr1 11.79(9) . . . 2_655 ? 
N1 Sr1 O1 Sr1 -132.0(3) 3 . . 2_655 ? 
O3 Sr1 O1 Sr1 170.96(7) . . . 2_655 ? 
O2 Sr1 O1 Sr1 -110.07(8) 4_645 . . 2_655 ? 
N2 Sr1 O1 Sr1 74.07(8) 2_655 . . 2_655 ? 
O1 Sr1 O1 Sr1 -36.14(9) 2_655 . . 2_655 ? 
O3 Sr1 O1 Sr1 95.95(8) 7_656 . . 2_655 ? 
N3 Sr1 O1 Sr1 -134.08(12) . . . 2_655 ? 
C2 Sr1 O1 Sr1 -121.60(11) 4_645 . . 2_655 ? 
C1 Sr1 O1 Sr1 -120.1(2) . . . 2_655 ? 
C3 Sr1 O1 Sr1 81.37(8) 7_656 . . 2_655 ? 
N1 Sr1 O2 C2 -150.4(2) 3 . . . ? 
O3 Sr1 O2 C2 -106.5(2) . . . . ? 
O1 Sr1 O2 C2 36.7(2) . . . . ? 
O2 Sr1 O2 C2 167.3(2) 4_645 . . . ? 
N2 Sr1 O2 C2 -22.1(2) 2_655 . . . ? 
O1 Sr1 O2 C2 87.1(2) 2_655 . . . ? 
O3 Sr1 O2 C2 -71.2(2) 7_656 . . . ? 
N3 Sr1 O2 C2 85.8(2) . . . . ? 
C2 Sr1 O2 C2 -169.6(2) 4_645 . . . ? 
C1 Sr1 O2 C2 59.2(2) . . . . ? 
C3 Sr1 O2 C2 -47.1(2) 7_656 . . . ? 
N1 Sr1 O2 Li1 93.83(19) 3 . . 2_655 ? 
O3 Sr1 O2 Li1 137.7(2) . . . 2_655 ? 
O1 Sr1 O2 Li1 -79.1(2) . . . 2_655 ? 
O2 Sr1 O2 Li1 51.52(18) 4_645 . . 2_655 ? 
N2 Sr1 O2 Li1 -137.8(2) 2_655 . . 2_655 ? 
O1 Sr1 O2 Li1 -28.71(18) 2_655 . . 2_655 ? 
O3 Sr1 O2 Li1 173.03(19) 7_656 . . 2_655 ? 
N3 Sr1 O2 Li1 -30.0(2) . . . 2_655 ? 
C2 Sr1 O2 Li1 74.65(19) 4_645 . . 2_655 ? 
C1 Sr1 O2 Li1 -56.6(2) . . . 2_655 ? 
C3 Sr1 O2 Li1 -162.9(2) 7_656 . . 2_655 ? 
N1 Sr1 O2 Sr1 -27.58(10) 3 . . 4_655 ? 
O3 Sr1 O2 Sr1 16.29(17) . . . 4_655 ? 
O1 Sr1 O2 Sr1 159.49(9) . . . 4_655 ? 
O2 Sr1 O2 Sr1 -69.88(12) 4_645 . . 4_655 ? 
N2 Sr1 O2 Sr1 100.77(11) 2_655 . . 4_655 ? 
O1 Sr1 O2 Sr1 -150.11(12) 2_655 . . 4_655 ? 
O3 Sr1 O2 Sr1 51.63(10) 7_656 . . 4_655 ? 
N3 Sr1 O2 Sr1 -151.38(11) . . . 4_655 ? 
C2 Sr1 O2 Sr1 -46.75(11) 4_645 . . 4_655 ? 
C1 Sr1 O2 Sr1 -178.00(9) . . . 4_655 ? 
C3 Sr1 O2 Sr1 75.69(11) 7_656 . . 4_655 ? 
O2 Sr1 O3 C3 -70.4(3) . . . . ? 
N1 Sr1 O3 C3 -27.2(2) 3 . . . ? 
O1 Sr1 O3 C3 142.9(3) . . . . ? 
O2 Sr1 O3 C3 24.1(2) 4_645 . . . ? 
N2 Sr1 O3 C3 -147.4(3) 2_655 . . . ? 
O1 Sr1 O3 C3 84.5(3) 2_655 . . . ? 
O3 Sr1 O3 C3 -106.2(3) 7_656 . . . ? 
N3 Sr1 O3 C3 102.3(3) . . . . ? 
C2 Sr1 O3 C3 -1.0(2) 4_645 . . . ? 
C1 Sr1 O3 C3 120.7(3) . . . . ? 
C3 Sr1 O3 C3 -124.6(2) 7_656 . . . ? 
O2 Sr1 O3 Li1 159.68(19) . . . 5_656 ? 
N1 Sr1 O3 Li1 -157.1(2) 3 . . 5_656 ? 
O1 Sr1 O3 Li1 13.0(2) . . . 5_656 ? 
O2 Sr1 O3 Li1 -105.8(2) 4_645 . . 5_656 ? 
N2 Sr1 O3 Li1 82.7(2) 2_655 . . 5_656 ? 
O1 Sr1 O3 Li1 -45.3(2) 2_655 . . 5_656 ? 
O3 Sr1 O3 Li1 123.9(2) 7_656 . . 5_656 ? 
N3 Sr1 O3 Li1 -27.54(19) . . . 5_656 ? 
C2 Sr1 O3 Li1 -130.8(2) 4_645 . . 5_656 ? 
C1 Sr1 O3 Li1 -9.1(2) . . . 5_656 ? 
C3 Sr1 O3 Li1 105.5(2) 7_656 . . 5_656 ? 
O2 Sr1 O3 Sr1 35.77(14) . . . 7_656 ? 
N1 Sr1 O3 Sr1 79.00(9) 3 . . 7_656 ? 
O1 Sr1 O3 Sr1 -110.94(8) . . . 7_656 ? 
O2 Sr1 O3 Sr1 130.26(8) 4_645 . . 7_656 ? 
N2 Sr1 O3 Sr1 -41.20(9) 2_655 . . 7_656 ? 
O1 Sr1 O3 Sr1 -169.26(10) 2_655 . . 7_656 ? 
O3 Sr1 O3 Sr1 0.0 7_656 . . 7_656 ? 
N3 Sr1 O3 Sr1 -151.45(10) . . . 7_656 ? 
C2 Sr1 O3 Sr1 105.24(9) 4_645 . . 7_656 ? 
C1 Sr1 O3 Sr1 -133.06(8) . . . 7_656 ? 
C3 Sr1 O3 Sr1 -18.39(8) 7_656 . . 7_656 ? 
O2 Sr1 N3 C1 -55.2(2) . . . . ? 
N1 Sr1 N3 C1 -166.30(16) 3 . . . ? 
O3 Sr1 N3 C1 132.52(18) . . . . ? 
O1 Sr1 N3 C1 13.21(16) . . . . ? 
O2 Sr1 N3 C1 -145.22(18) 4_645 . . . ? 
N2 Sr1 N3 C1 41.58(18) 2_655 . . . ? 
O1 Sr1 N3 C1 -56.39(16) 2_655 . . . ? 
O3 Sr1 N3 C1 93.11(18) 7_656 . . . ? 
C2 Sr1 N3 C1 -159.21(17) 4_645 . . . ? 
C3 Sr1 N3 C1 61.71(19) 7_656 . . . ? 
O2 Sr1 N3 C3 77.6(4) . . . 7_646 ? 
N1 Sr1 N3 C3 -33.5(4) 3 . . 7_646 ? 
O3 Sr1 N3 C3 -94.6(3) . . . 7_646 ? 
O1 Sr1 N3 C3 146.0(4) . . . 7_646 ? 
O2 Sr1 N3 C3 -12.4(3) 4_645 . . 7_646 ? 
N2 Sr1 N3 C3 174.4(3) 2_655 . . 7_646 ? 
O1 Sr1 N3 C3 76.4(3) 2_655 . . 7_646 ? 
O3 Sr1 N3 C3 -134.1(3) 7_656 . . 7_646 ? 
C2 Sr1 N3 C3 -26.4(3) 4_645 . . 7_646 ? 
C1 Sr1 N3 C3 132.8(4) . . . 7_646 ? 
C3 Sr1 N3 C3 -165.4(4) 7_656 . . 7_646 ? 
O2 Sr1 N3 Li1 -162.85(18) . . . 5_656 ? 
N1 Sr1 N3 Li1 86.09(18) 3 . . 5_656 ? 
O3 Sr1 N3 Li1 24.91(17) . . . 5_656 ? 
O1 Sr1 N3 Li1 -94.40(18) . . . 5_656 ? 
O2 Sr1 N3 Li1 107.17(18) 4_645 . . 5_656 ? 
N2 Sr1 N3 Li1 -66.03(18) 2_655 . . 5_656 ? 
O1 Sr1 N3 Li1 -164.01(18) 2_655 . . 5_656 ? 
O3 Sr1 N3 Li1 -14.5(2) 7_656 . . 5_656 ? 
C2 Sr1 N3 Li1 93.18(18) 4_645 . . 5_656 ? 
C1 Sr1 N3 Li1 -107.6(2) . . . 5_656 ? 
C3 Sr1 N3 Li1 -45.9(2) 7_656 . . 5_656 ? 
Li1 O1 C1 N1 60.5(4) . . . . ? 
Sr1 O1 C1 N1 -153.7(2) . . . . ? 
Sr1 O1 C1 N1 -49.3(3) 2_655 . . . ? 
Li1 O1 C1 N3 -120.5(3) . . . . ? 
Sr1 O1 C1 N3 25.3(3) . . . . ? 
Sr1 O1 C1 N3 129.7(2) 2_655 . . . ? 
Li1 O1 C1 Sr1 -145.8(4) . . . . ? 
Sr1 O1 C1 Sr1 104.46(16) 2_655 . . . ? 
C2 N1 C1 O1 175.4(2) 2_645 . . . ? 
Sr1 N1 C1 O1 -41.6(5) 3_445 . . . ? 
C2 N1 C1 N3 -3.5(4) 2_645 . . . ? 
Sr1 N1 C1 N3 139.5(3) 3_445 . . . ? 
C2 N1 C1 Sr1 105.4(6) 2_645 . . . ? 
Sr1 N1 C1 Sr1 -111.6(5) 3_445 . . . ? 
C3 N3 C1 O1 -172.8(2) 7_646 . . . ? 
Li1 N3 C1 O1 58.5(3) 5_656 . . . ? 
Sr1 N3 C1 O1 -23.0(2) . . . . ? 
C3 N3 C1 N1 6.1(4) 7_646 . . . ? 
Li1 N3 C1 N1 -122.6(3) 5_656 . . . ? 
Sr1 N3 C1 N1 155.9(3) . . . . ? 
C3 N3 C1 Sr1 -149.8(2) 7_646 . . . ? 
Li1 N3 C1 Sr1 81.4(2) 5_656 . . . ? 
O2 Sr1 C1 O1 -60.1(2) . . . . ? 
N1 Sr1 C1 O1 175.86(17) 3 . . . ? 
O3 Sr1 C1 O1 111.54(19) . . . . ? 
O2 Sr1 C1 O1 -171.26(18) 4_645 . . . ? 
N2 Sr1 C1 O1 13.19(19) 2_655 . . . ? 
O1 Sr1 C1 O1 -86.97(19) 2_655 . . . ? 
O3 Sr1 C1 O1 45.4(2) 7_656 . . . ? 
N3 Sr1 C1 O1 155.1(3) . . . . ? 
C2 Sr1 C1 O1 178.93(17) 4_645 . . . ? 
C3 Sr1 C1 O1 23.7(2) 7_656 . . . ? 
O2 Sr1 C1 N1 23.8(6) . . . . ? 
N1 Sr1 C1 N1 -100.3(6) 3 . . . ? 
O3 Sr1 C1 N1 -164.6(6) . . . . ? 
O1 Sr1 C1 N1 83.8(6) . . . . ? 
O2 Sr1 C1 N1 -87.4(6) 4_645 . . . ? 
N2 Sr1 C1 N1 97.0(6) 2_655 . . . ? 
O1 Sr1 C1 N1 -3.1(6) 2_655 . . . ? 
O3 Sr1 C1 N1 129.2(5) 7_656 . . . ? 
N3 Sr1 C1 N1 -121.0(6) . . . . ? 
C2 Sr1 C1 N1 -97.2(6) 4_645 . . . ? 
C3 Sr1 C1 N1 107.5(6) 7_656 . . . ? 
O2 Sr1 C1 N3 144.80(16) . . . . ? 
N1 Sr1 C1 N3 20.7(2) 3 . . . ? 
O3 Sr1 C1 N3 -43.59(17) . . . . ? 
O1 Sr1 C1 N3 -155.1(3) . . . . ? 
O2 Sr1 C1 N3 33.60(17) 4_645 . . . ? 
N2 Sr1 C1 N3 -141.95(17) 2_655 . . . ? 
O1 Sr1 C1 N3 117.90(17) 2_655 . . . ? 
O3 Sr1 C1 N3 -109.77(17) 7_656 . . . ? 
C2 Sr1 C1 N3 23.79(19) 4_645 . . . ? 
C3 Sr1 C1 N3 -131.48(16) 7_656 . . . ? 
Li1 O2 C2 N2 44.4(3) 2_655 . . . ? 
Sr1 O2 C2 N2 -61.4(3) . . . . ? 
Sr1 O2 C2 N2 160.8(2) 4_655 . . . ? 
Li1 O2 C2 N1 -135.2(3) 2_655 . . 2_665 ? 
Sr1 O2 C2 N1 119.0(2) . . . 2_665 ? 
Sr1 O2 C2 N1 -18.8(2) 4_655 . . 2_665 ? 
Sr1 O2 C2 Li1 -105.7(3) . . . 2_655 ? 
Sr1 O2 C2 Li1 116.4(2) 4_655 . . 2_655 ? 
Li1 O2 C2 Sr1 -116.4(2) 2_655 . . 4_655 ? 
Sr1 O2 C2 Sr1 137.87(18) . . . 4_655 ? 
C3 N2 C2 O2 -175.4(2) 8_455 . . . ? 
Sr1 N2 C2 O2 33.1(4) 2_655 . . . ? 
C3 N2 C2 N1 4.1(4) 8_455 . . 2_665 ? 
Sr1 N2 C2 N1 -147.3(2) 2_655 . . 2_665 ? 
C3 N2 C2 Li1 -147.3(2) 8_455 . . 2_655 ? 
Sr1 N2 C2 Li1 61.2(3) 2_655 . . 2_655 ? 
C3 N2 C2 Sr1 -88.3(8) 8_455 . . 4_655 ? 
Sr1 N2 C2 Sr1 120.3(7) 2_655 . . 4_655 ? 
Li1 O3 C3 N2 -148.0(3) 5_656 . . 8_556 ? 
Sr1 O3 C3 N2 94.8(3) . . . 8_556 ? 
Sr1 O3 C3 N2 -17.6(2) 7_656 . . 8_556 ? 
Li1 O3 C3 N3 31.6(4) 5_656 . . 7_646 ? 
Sr1 O3 C3 N3 -85.5(3) . . . 7_646 ? 
Sr1 O3 C3 N3 162.1(2) 7_656 . . 7_646 ? 
Li1 O3 C3 Sr1 -130.4(3) 5_656 . . 7_656 ? 
Sr1 O3 C3 Sr1 112.4(2) . . . 7_656 ? 
C1 O1 Li1 O2 -159.2(3) . . . 2_655 ? 
Sr1 O1 Li1 O2 61.4(3) . . . 2_655 ? 
Sr1 O1 Li1 O2 -35.8(2) 2_655 . . 2_655 ? 
C1 O1 Li1 O3 -30.8(5) . . . 5_656 ? 
Sr1 O1 Li1 O3 -170.21(17) . . . 5_656 ? 
Sr1 O1 Li1 O3 92.6(2) 2_655 . . 5_656 ? 
C1 O1 Li1 N3 87.4(5) . . . 5_656 ? 
Sr1 O1 Li1 N3 -52.0(4) . . . 5_656 ? 
Sr1 O1 Li1 N3 -149.2(3) 2_655 . . 5_656 ? 
C1 O1 Li1 C2 174.1(3) . . . 2_655 ? 
Sr1 O1 Li1 C2 34.7(3) . . . 2_655 ? 
Sr1 O1 Li1 C2 -62.52(15) 2_655 . . 2_655 ? 
C1 O1 Li1 Sr1 -123.4(3) . . . 2_655 ? 
Sr1 O1 Li1 Sr1 97.18(16) . . . 2_655 ? 
C1 O1 Li1 Sr1 25.0(4) . . . 5_656 ? 
Sr1 O1 Li1 Sr1 -114.40(18) . . . 5_656 ? 
Sr1 O1 Li1 Sr1 148.42(17) 2_655 . . 5_656 ? 
C1 O1 Li1 Sr1 -151.2(3) . . . 3_455 ? 
Sr1 O1 Li1 Sr1 69.4(4) . . . 3_455 ? 
Sr1 O1 Li1 Sr1 -27.8(3) 2_655 . . 3_455 ? 
C1 O1 Li1 Sr1 139.4(4) . . . . ? 
Sr1 O1 Li1 Sr1 -97.18(16) 2_655 . . . ? 
O2 Sr1 Li1 O2 -7.8(2) . . . 2_655 ? 
N1 Sr1 Li1 O2 89.4(4) 3 . . 2_655 ? 
O3 Sr1 Li1 O2 140.81(18) . . . 2_655 ? 
O1 Sr1 Li1 O2 -117.7(3) . . . 2_655 ? 
O2 Sr1 Li1 O2 -147.80(16) 4_645 . . 2_655 ? 
N2 Sr1 Li1 O2 40.16(16) 2_655 . . 2_655 ? 
O1 Sr1 Li1 O2 -69.12(18) 2_655 . . 2_655 ? 
O3 Sr1 Li1 O2 66.90(18) 7_656 . . 2_655 ? 
N3 Sr1 Li1 O2 -152.6(2) . . . 2_655 ? 
C2 Sr1 Li1 O2 175.56(19) 4_645 . . 2_655 ? 
C1 Sr1 Li1 O2 -134.5(2) . . . 2_655 ? 
C3 Sr1 Li1 O2 51.95(17) 7_656 . . 2_655 ? 
O2 Sr1 Li1 O3 125.4(4) . . . 5_656 ? 
N1 Sr1 Li1 O3 -137.4(3) 3 . . 5_656 ? 
O3 Sr1 Li1 O3 -86.0(4) . . . 5_656 ? 
O1 Sr1 Li1 O3 15.5(3) . . . 5_656 ? 
O2 Sr1 Li1 O3 -14.6(5) 4_645 . . 5_656 ? 
N2 Sr1 Li1 O3 173.3(5) 2_655 . . 5_656 ? 
O1 Sr1 Li1 O3 64.0(4) 2_655 . . 5_656 ? 
O3 Sr1 Li1 O3 -159.9(4) 7_656 . . 5_656 ? 
N3 Sr1 Li1 O3 -19.4(4) . . . 5_656 ? 
C2 Sr1 Li1 O3 -51.3(6) 4_645 . . 5_656 ? 
C1 Sr1 Li1 O3 -1.3(3) . . . 5_656 ? 
C3 Sr1 Li1 O3 -174.9(4) 7_656 . . 5_656 ? 
O2 Sr1 Li1 O1 109.9(2) . . . . ? 
N1 Sr1 Li1 O1 -152.9(3) 3 . . . ? 
O3 Sr1 Li1 O1 -101.5(2) . . . . ? 
O2 Sr1 Li1 O1 -30.1(3) 4_645 . . . ? 
N2 Sr1 Li1 O1 157.9(3) 2_655 . . . ? 
O1 Sr1 Li1 O1 48.6(2) 2_655 . . . ? 
O3 Sr1 Li1 O1 -175.4(2) 7_656 . . . ? 
N3 Sr1 Li1 O1 -34.9(2) . . . . ? 
C2 Sr1 Li1 O1 -66.7(4) 4_645 . . . ? 
C1 Sr1 Li1 O1 -16.76(19) . . . . ? 
C3 Sr1 Li1 O1 169.7(2) 7_656 . . . ? 
O2 Sr1 Li1 N3 -112.09(19) . . . 5_656 ? 
N1 Sr1 Li1 N3 -14.9(5) 3 . . 5_656 ? 
O3 Sr1 Li1 N3 36.5(2) . . . 5_656 ? 
O1 Sr1 Li1 N3 138.0(4) . . . 5_656 ? 
O2 Sr1 Li1 N3 107.9(2) 4_645 . . 5_656 ? 
N2 Sr1 Li1 N3 -64.11(19) 2_655 . . 5_656 ? 
O1 Sr1 Li1 N3 -173.4(2) 2_655 . . 5_656 ? 
O3 Sr1 Li1 N3 -37.38(19) 7_656 . . 5_656 ? 
N3 Sr1 Li1 N3 103.1(2) . . . 5_656 ? 
C2 Sr1 Li1 N3 71.3(4) 4_645 . . 5_656 ? 
C1 Sr1 Li1 N3 121.3(2) . . . 5_656 ? 
C3 Sr1 Li1 N3 -52.32(19) 7_656 . . 5_656 ? 
O2 Sr1 Li1 C2 -31.53(15) . . . 2_655 ? 
N1 Sr1 Li1 C2 65.7(4) 3 . . 2_655 ? 
O3 Sr1 Li1 C2 117.09(13) . . . 2_655 ? 
O1 Sr1 Li1 C2 -141.4(3) . . . 2_655 ? 
O2 Sr1 Li1 C2 -171.52(10) 4_645 . . 2_655 ? 
N2 Sr1 Li1 C2 16.44(11) 2_655 . . 2_655 ? 
O1 Sr1 Li1 C2 -92.84(13) 2_655 . . 2_655 ? 
O3 Sr1 Li1 C2 43.18(13) 7_656 . . 2_655 ? 
N3 Sr1 Li1 C2 -176.32(15) . . . 2_655 ? 
C2 Sr1 Li1 C2 151.8(3) 4_645 . . 2_655 ? 
C1 Sr1 Li1 C2 -158.2(2) . . . 2_655 ? 
C3 Sr1 Li1 C2 28.24(12) 7_656 . . 2_655 ? 
O2 Sr1 Li1 Sr1 44.96(11) . . . 2_655 ? 
N1 Sr1 Li1 Sr1 142.2(3) 3 . . 2_655 ? 
O3 Sr1 Li1 Sr1 -166.42(9) . . . 2_655 ? 
O1 Sr1 Li1 Sr1 -64.9(2) . . . 2_655 ? 
O2 Sr1 Li1 Sr1 -95.03(14) 4_645 . . 2_655 ? 
N2 Sr1 Li1 Sr1 92.93(13) 2_655 . . 2_655 ? 
O1 Sr1 Li1 Sr1 -16.35(9) 2_655 . . 2_655 ? 
O3 Sr1 Li1 Sr1 119.67(9) 7_656 . . 2_655 ? 
N3 Sr1 Li1 Sr1 -99.83(11) . . . 2_655 ? 
C2 Sr1 Li1 Sr1 -131.7(2) 4_645 . . 2_655 ? 
C1 Sr1 Li1 Sr1 -81.69(12) . . . 2_655 ? 
C3 Sr1 Li1 Sr1 104.72(11) 7_656 . . 2_655 ? 
O2 Sr1 Li1 Sr1 -171.50(14) . . . 5_656 ? 
N1 Sr1 Li1 Sr1 -74.3(4) 3 . . 5_656 ? 
O3 Sr1 Li1 Sr1 -22.88(17) . . . 5_656 ? 
O1 Sr1 Li1 Sr1 78.6(3) . . . 5_656 ? 
O2 Sr1 Li1 Sr1 48.5(2) 4_645 . . 5_656 ? 
N2 Sr1 Li1 Sr1 -123.5(2) 2_655 . . 5_656 ? 
O1 Sr1 Li1 Sr1 127.19(17) 2_655 . . 5_656 ? 
O3 Sr1 Li1 Sr1 -96.79(16) 7_656 . . 5_656 ? 
N3 Sr1 Li1 Sr1 43.71(15) . . . 5_656 ? 
C2 Sr1 Li1 Sr1 11.9(4) 4_645 . . 5_656 ? 
C1 Sr1 Li1 Sr1 61.85(16) . . . 5_656 ? 
C3 Sr1 Li1 Sr1 -111.73(18) 7_656 . . 5_656 ? 
O2 Sr1 Li1 Sr1 -22.90(17) . . . 3_455 ? 
N1 Sr1 Li1 Sr1 74.3(4) 3 . . 3_455 ? 
O3 Sr1 Li1 Sr1 125.72(14) . . . 3_455 ? 
O1 Sr1 Li1 Sr1 -132.8(3) . . . 3_455 ? 
O2 Sr1 Li1 Sr1 -162.89(9) 4_645 . . 3_455 ? 
N2 Sr1 Li1 Sr1 25.08(11) 2_655 . . 3_455 ? 
O1 Sr1 Li1 Sr1 -84.21(14) 2_655 . . 3_455 ? 
O3 Sr1 Li1 Sr1 51.81(14) 7_656 . . 3_455 ? 
N3 Sr1 Li1 Sr1 -167.69(18) . . . 3_455 ? 
C2 Sr1 Li1 Sr1 160.5(2) 4_645 . . 3_455 ? 
C1 Sr1 Li1 Sr1 -149.6(2) . . . 3_455 ? 
C3 Sr1 Li1 Sr1 36.87(13) 7_656 . . 3_455 ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.519 
_refine_diff_density_min   -0.514 
_refine_diff_density_rms    0.101 
