# Title: A highly thermal stable ferroelectric metal-organic  
# framework (MOF) exhibiting two dielectric anomalies  
#
#
# By Chen Pan, Jiangpu Nan, Xueliang Dong, Xiao-Ming Ren, 
# Wanqin Jin
# E-mail: xmren@njut.edu.cn; wqjin@njut.edu.cn
#
 
data_293K 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C11 H11 N O5 Sr' 
_chemical_formula_weight          324.83 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sr'  'Sr'  -0.3528   1.8200 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Trigonal 
_symmetry_space_group_name_H-M    P3(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z+1/3' 
 '-x+y, -x, z+2/3' 
 
_cell_length_a                    10.62017(15) 
_cell_length_b                    10.62017(15) 
_cell_length_c                    9.84171(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      961.31(2) 
_cell_formula_units_Z             3 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     3720 
_cell_measurement_theta_min       4.4890 
_cell_measurement_theta_max       61.9290 
 
_exptl_crystal_description        rod 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.683 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              486 
_exptl_absorpt_coefficient_mu     5.988 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.68770 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details     
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
; 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Xcalibur, Sapphire3, Gemini ultra' 
_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             3810 
_diffrn_reflns_av_R_equivalents   0.0136 
_diffrn_reflns_av_sigmaI/netI     0.0166 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -7 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          6.59 
_diffrn_reflns_theta_max          62.02 
_reflns_number_total              1647 
_reflns_number_gt                 1646 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_cell_refinement
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
; 
_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)+(0.0489P)²+0.5317P] where P=(Fo²+2Fc²)/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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.024(19) 
_refine_ls_number_reflns          1647 
_refine_ls_number_parameters      165 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0242 
_refine_ls_R_factor_gt            0.0242 
_refine_ls_wR_factor_ref          0.0642 
_refine_ls_wR_factor_gt           0.0642 
_refine_ls_goodness_of_fit_ref    1.071 
_refine_ls_restrained_S_all       1.070 
_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 0.31170(3) 0.76535(3) 0.4999 0.01990(13) Uani 1 1 d . . . 
O1 O 0.3924(3) 0.5929(4) 0.6251(3) 0.0303(7) Uani 1 1 d . . . 
O2 O 0.4855(3) 0.6593(4) 0.4206(3) 0.0328(7) Uani 1 1 d . . . 
O3 O 0.9962(4) 0.5498(5) 0.8336(4) 0.0550(11) Uani 1 1 d . . . 
O4 O 1.0865(3) 0.5935(3) 0.6265(3) 0.0296(7) Uani 1 1 d . . . 
O5 O 0.2082(5) 0.9241(5) 0.4479(5) 0.0631(13) Uani 1 1 d . . . 
N1 N 0.2197(9) 1.1409(7) 0.4348(7) 0.081(2) Uani 1 1 d . . . 
C1 C 0.4896(4) 0.6187(4) 0.5382(5) 0.0237(9) Uani 1 1 d . . . 
C2 C 0.6193(5) 0.6050(5) 0.5812(5) 0.0256(9) Uani 1 1 d . . . 
C3 C 0.6262(5) 0.5594(7) 0.7090(5) 0.0421(12) Uani 1 1 d . . . 
H3 H 0.5496 0.5341 0.7691 0.051 Uiso 1 1 calc R . . 
C4 C 0.7459(6) 0.5503(7) 0.7506(6) 0.0481(14) Uani 1 1 d . . . 
H4 H 0.7492 0.5195 0.8382 0.058 Uiso 1 1 calc R . . 
C5 C 0.8613(5) 0.5869(5) 0.6622(5) 0.0296(9) Uani 1 1 d . . . 
C6 C 0.9906(4) 0.5780(5) 0.7118(5) 0.0290(9) Uani 1 1 d . . . 
C7 C 0.8539(5) 0.6330(6) 0.5331(5) 0.0400(12) Uani 1 1 d . . . 
H7 H 0.9303 0.6582 0.4728 0.048 Uiso 1 1 calc R . . 
C8 C 0.7343(5) 0.6422(6) 0.4920(5) 0.0359(11) Uani 1 1 d . . . 
H8 H 0.7307 0.6733 0.4045 0.043 Uiso 1 1 calc R . . 
C9 C 0.3920(15) 1.2278(14) 0.4664(14) 0.133(4) Uani 1 1 d . . . 
H9A H 0.4090 1.2747 0.5533 0.199 Uiso 1 1 calc R . . 
H9B H 0.4418 1.2995 0.3972 0.199 Uiso 1 1 calc R . . 
H9C H 0.4277 1.1607 0.4676 0.199 Uiso 1 1 calc R . . 
C10 C 0.185(2) 1.2467(14) 0.4165(17) 0.181(8) Uani 1 1 d . . . 
H10A H 0.2307 1.3001 0.3352 0.271 Uiso 1 1 calc R . . 
H10B H 0.2185 1.3115 0.4930 0.271 Uiso 1 1 calc R . . 
H10C H 0.0815 1.2033 0.4084 0.271 Uiso 1 1 calc R . . 
C11 C 0.1824(19) 1.0195(11) 0.4367(11) 0.143(5) Uani 1 1 d . . . 
H11 H 0.0825 0.9733 0.4226 0.171 Uiso 1 1 calc R . . 
 
 
_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 O5 2.483(4) . ? 
Sr1 O4 2.498(3) 1_455 ? 
Sr1 O1 2.533(3) 3_564 ? 
Sr1 O3 2.551(3) 3_674 ? 
Sr1 O2 2.563(3) 2_665 ? 
Sr1 O1 2.679(3) . ? 
Sr1 O2 2.713(3) . ? 
Sr1 O4 2.766(3) 3_674 ? 
Sr1 C6 3.021(4) 3_674 ? 
Sr1 Sr1 3.8650(3) 3_564 ? 
Sr1 Sr1 3.8650(3) 2_665 ? 
O1 C1 1.261(5) . ? 
O1 Sr1 2.533(3) 2_665 ? 
O2 C1 1.243(6) . ? 
O2 Sr1 2.563(3) 3_564 ? 
O3 C6 1.244(6) . ? 
O3 Sr1 2.551(3) 2_765 ? 
O4 C6 1.266(5) . ? 
O4 Sr1 2.498(3) 1_655 ? 
O4 Sr1 2.766(3) 2_765 ? 
O5 C11 1.180(10) . ? 
N1 C11 1.144(10) . ? 
N1 C10 1.358(12) . ? 
N1 C9 1.615(16) . ? 
C1 C2 1.516(6) . ? 
C2 C3 1.363(7) . ? 
C2 C8 1.391(7) . ? 
C3 C4 1.384(7) . ? 
C4 C5 1.390(7) . ? 
C5 C7 1.378(7) . ? 
C5 C6 1.505(6) . ? 
C6 Sr1 3.021(4) 2_765 ? 
C7 C8 1.382(7) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O5 Sr1 O4 90.68(13) . 1_455 ? 
O5 Sr1 O1 93.67(14) . 3_564 ? 
O4 Sr1 O1 87.74(9) 1_455 3_564 ? 
O5 Sr1 O3 83.94(16) . 3_674 ? 
O4 Sr1 O3 147.76(11) 1_455 3_674 ? 
O1 Sr1 O3 124.25(11) 3_564 3_674 ? 
O5 Sr1 O2 93.90(14) . 2_665 ? 
O4 Sr1 O2 69.37(10) 1_455 2_665 ? 
O1 Sr1 O2 155.94(10) 3_564 2_665 ? 
O3 Sr1 O2 79.28(11) 3_674 2_665 ? 
O5 Sr1 O1 163.83(13) . . ? 
O4 Sr1 O1 77.72(9) 1_455 . ? 
O1 Sr1 O1 97.04(3) 3_564 . ? 
O3 Sr1 O1 99.81(13) 3_674 . ? 
O2 Sr1 O1 71.60(10) 2_665 . ? 
O5 Sr1 O2 147.84(14) . . ? 
O4 Sr1 O2 116.20(10) 1_455 . ? 
O1 Sr1 O2 71.47(10) 3_564 . ? 
O3 Sr1 O2 81.71(13) 3_674 . ? 
O2 Sr1 O2 111.36(9) 2_665 . ? 
O1 Sr1 O2 48.09(9) . . ? 
O5 Sr1 O4 85.58(13) . 3_674 ? 
O4 Sr1 O4 162.58(11) 1_455 3_674 ? 
O1 Sr1 O4 75.55(9) 3_564 3_674 ? 
O3 Sr1 O4 48.70(10) 3_674 3_674 ? 
O2 Sr1 O4 127.81(9) 2_665 3_674 ? 
O1 Sr1 O4 108.79(9) . 3_674 ? 
O2 Sr1 O4 63.42(9) . 3_674 ? 
O5 Sr1 C6 84.51(15) . 3_674 ? 
O4 Sr1 C6 170.85(11) 1_455 3_674 ? 
O1 Sr1 C6 100.31(11) 3_564 3_674 ? 
O3 Sr1 C6 23.95(12) 3_674 3_674 ? 
O2 Sr1 C6 103.13(11) 2_665 3_674 ? 
O1 Sr1 C6 105.33(11) . 3_674 ? 
O2 Sr1 C6 70.96(11) . 3_674 ? 
O4 Sr1 C6 24.76(11) 3_674 3_674 ? 
O5 Sr1 Sr1 108.72(12) . 3_564 ? 
O4 Sr1 Sr1 126.94(7) 1_455 3_564 ? 
O1 Sr1 Sr1 43.62(7) 3_564 3_564 ? 
O3 Sr1 Sr1 84.58(9) 3_674 3_564 ? 
O2 Sr1 Sr1 150.61(7) 2_665 3_564 ? 
O1 Sr1 Sr1 87.35(7) . 3_564 ? 
O2 Sr1 Sr1 41.40(7) . 3_564 ? 
O4 Sr1 Sr1 40.12(6) 3_674 3_564 ? 
C6 Sr1 Sr1 62.14(9) 3_674 3_564 ? 
O5 Sr1 Sr1 123.44(12) . 2_665 ? 
O4 Sr1 Sr1 45.53(7) 1_455 2_665 ? 
O1 Sr1 Sr1 113.57(7) 3_564 2_665 ? 
O3 Sr1 Sr1 113.65(9) 3_674 2_665 ? 
O2 Sr1 Sr1 44.44(7) 2_665 2_665 ? 
O1 Sr1 Sr1 40.71(6) . 2_665 ? 
O2 Sr1 Sr1 88.71(7) . 2_665 ? 
O4 Sr1 Sr1 147.08(6) 3_674 2_665 ? 
C6 Sr1 Sr1 132.43(9) 3_674 2_665 ? 
Sr1 Sr1 Sr1 125.498(10) 3_564 2_665 ? 
C1 O1 Sr1 168.7(3) . 2_665 ? 
C1 O1 Sr1 92.7(2) . . ? 
Sr1 O1 Sr1 95.67(9) 2_665 . ? 
C1 O2 Sr1 168.4(3) . 3_564 ? 
C1 O2 Sr1 91.5(3) . . ? 
Sr1 O2 Sr1 94.17(9) 3_564 . ? 
C6 O3 Sr1 99.7(3) . 2_765 ? 
C6 O4 Sr1 147.2(3) . 1_655 ? 
C6 O4 Sr1 89.0(3) . 2_765 ? 
Sr1 O4 Sr1 94.36(9) 1_655 2_765 ? 
C11 O5 Sr1 167.0(9) . . ? 
C11 N1 C10 148.2(14) . . ? 
C11 N1 C9 107.2(11) . . ? 
C10 N1 C9 104.5(10) . . ? 
O2 C1 O1 122.6(4) . . ? 
O2 C1 C2 119.0(4) . . ? 
O1 C1 C2 118.3(4) . . ? 
C3 C2 C8 119.2(4) . . ? 
C3 C2 C1 120.3(4) . . ? 
C8 C2 C1 120.5(4) . . ? 
C2 C3 C4 120.8(4) . . ? 
C3 C4 C5 120.5(5) . . ? 
C7 C5 C4 118.5(4) . . ? 
C7 C5 C6 122.5(4) . . ? 
C4 C5 C6 118.9(4) . . ? 
O3 C6 O4 122.6(4) . . ? 
O3 C6 C5 118.9(4) . . ? 
O4 C6 C5 118.5(4) . . ? 
O3 C6 Sr1 56.3(2) . 2_765 ? 
O4 C6 Sr1 66.3(2) . 2_765 ? 
C5 C6 Sr1 175.0(3) . 2_765 ? 
C5 C7 C8 120.8(4) . . ? 
C7 C8 C2 120.2(5) . . ? 
N1 C11 O5 150.6(17) . . ? 
 
_diffrn_measured_fraction_theta_max    0.986 
_diffrn_reflns_theta_full              62.02 
_diffrn_measured_fraction_theta_full   0.986 
_refine_diff_density_max    0.578 
_refine_diff_density_min   -0.446 
_refine_diff_density_rms    0.067 

#=====================END

 
data_403K 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C11 H11 N O5 Sr' 
_chemical_formula_weight          324.83 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sr'  'Sr'  -0.3528   1.8200 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Trigonal 
_symmetry_space_group_name_H-M    P3(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z+1/3' 
 '-x+y, -x, z+2/3' 
 
_cell_length_a                    10.6396(3) 
_cell_length_b                    10.6396(3) 
_cell_length_c                    9.8731(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      967.90(5) 
_cell_formula_units_Z             3 
_cell_measurement_temperature     403(2) 
_cell_measurement_reflns_used     3565 
_cell_measurement_theta_min       4.4746 
_cell_measurement_theta_max       62.5941 
 
_exptl_crystal_description        rod 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.672 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              486 
_exptl_absorpt_coefficient_mu     5.948 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.48113 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\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             4243 
_diffrn_reflns_av_R_equivalents   0.0275 
_diffrn_reflns_av_sigmaI/netI     0.0278 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -7 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          4.80 
_diffrn_reflns_theta_max          62.69 
_reflns_number_total              1366 
_reflns_number_gt                 1363 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_cell_refinement
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
; 
_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)+(0.0425P)²+0.1031P] where P=(Fo²+2Fc²)/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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.01(2) 
_refine_ls_number_reflns          1366 
_refine_ls_number_parameters      185 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0231 
_refine_ls_R_factor_gt            0.0230 
_refine_ls_wR_factor_ref          0.0636 
_refine_ls_wR_factor_gt           0.0636 
_refine_ls_goodness_of_fit_ref    1.148 
_refine_ls_restrained_S_all       1.147 
_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 0.23435(4) 0.68803(4) 0.1368 0.02661(14) Uani 1 1 d . . . 
O2 O 0.3417(4) 0.5146(4) 0.2151(4) 0.0430(8) Uani 1 1 d . . . 
O1 O 0.4053(4) 0.6063(4) 0.0115(4) 0.0411(8) Uani 1 1 d . . . 
O4 O 0.4048(4) -0.0871(4) 0.0106(3) 0.0391(8) Uani 1 1 d . . . 
O3 O 0.4499(7) 0.0034(5) -0.1952(4) 0.0677(15) Uani 1 1 d . . . 
O5 O 0.0759(6) 0.7915(7) 0.1889(7) 0.0845(18) Uani 1 1 d . . . 
N1 N -0.1397(10) 0.7800(13) 0.2049(9) 0.105(3) Uani 1 1 d . . . 
C1 C 0.3807(5) 0.5091(5) 0.0980(5) 0.0311(10) Uani 1 1 d . . . 
C2 C 0.3952(5) 0.3826(5) 0.0563(5) 0.0314(10) Uani 1 1 d . . . 
C8 C 0.3583(8) 0.2670(7) 0.1444(5) 0.0492(15) Uani 1 1 d . . . 
H3 H 0.3261 0.2696 0.2314 0.059 Uiso 1 1 calc R . . 
C7 C 0.3692(8) 0.1474(6) 0.1036(5) 0.0478(15) Uani 1 1 d . . . 
H4 H 0.3461 0.0722 0.1644 0.057 Uiso 1 1 calc R . . 
C5 C 0.4133(6) 0.1388(6) -0.0249(5) 0.0399(11) Uani 1 1 d . . . 
C6 C 0.4227(6) 0.0091(5) -0.0728(5) 0.0377(11) Uani 1 1 d . . . 
C4 C 0.4489(9) 0.2533(7) -0.1129(6) 0.0610(18) Uani 1 1 d . . . 
H7 H 0.4793 0.2496 -0.2004 0.073 Uiso 1 1 calc R . . 
C3 C 0.4398(8) 0.3729(6) -0.0722(6) 0.0541(16) Uani 1 1 d . . . 
H8 H 0.4643 0.4484 -0.1331 0.065 Uiso 1 1 calc R . . 
C10 C -0.2521(18) 0.804(3) 0.220(2) 0.229(12) Uani 1 1 d . A . 
H10A H -0.2543 0.8329 0.3119 0.344 Uiso 1 1 calc R . . 
H10B H -0.3412 0.7162 0.2006 0.344 Uiso 1 1 calc R . . 
H10C H -0.2409 0.8790 0.1594 0.344 Uiso 1 1 calc R . . 
C9 C -0.2302(18) 0.610(2) 0.1713(17) 0.111(6) Uani 0.653(18) 1 d P A 2 
H9A H -0.1646 0.5757 0.1515 0.167 Uiso 0.653(18) 1 calc PR A 2 
H9B H -0.2915 0.5948 0.0944 0.167 Uiso 0.653(18) 1 calc PR A 2 
H9C H -0.2890 0.5590 0.2480 0.167 Uiso 0.653(18) 1 calc PR A 2 
C11 C -0.007(2) 0.835(3) 0.2020(19) 0.089(5) Uani 0.653(18) 1 d P A 2 
H11 H 0.0407 0.9351 0.2129 0.107 Uiso 0.653(18) 1 calc PR A 2 
C9' C -0.043(4) 0.963(4) 0.252(6) 0.17(2) Uani 0.347(18) 1 d P A 1 
H9'1 H 0.0586 0.9947 0.2547 0.259 Uiso 0.347(18) 1 calc PR A 1 
H9'2 H -0.0748 0.9740 0.3400 0.259 Uiso 0.347(18) 1 calc PR A 1 
H9'3 H -0.0607 1.0196 0.1873 0.259 Uiso 0.347(18) 1 calc PR A 1 
C11' C -0.054(2) 0.742(4) 0.190(3) 0.064(7) Uani 0.347(18) 1 d P A 1 
H11' H -0.1010 0.6427 0.1736 0.077 Uiso 0.347(18) 1 calc PR A 1 
 
 
_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 O5 2.485(5) . ? 
Sr1 O4 2.495(3) 1_565 ? 
Sr1 O1 2.546(3) 2_665 ? 
Sr1 O3 2.551(4) 2 ? 
Sr1 O2 2.581(3) 3_564 ? 
Sr1 O1 2.679(4) . ? 
Sr1 O2 2.723(4) . ? 
Sr1 O4 2.779(3) 2 ? 
Sr1 C6 3.027(5) 2 ? 
Sr1 Sr1 3.8770(3) 2_665 ? 
Sr1 Sr1 3.8770(3) 3_564 ? 
O2 C1 1.239(7) . ? 
O2 Sr1 2.581(3) 2_665 ? 
O1 C1 1.264(6) . ? 
O1 Sr1 2.546(3) 3_564 ? 
O4 C6 1.252(6) . ? 
O4 Sr1 2.495(3) 1_545 ? 
O4 Sr1 2.779(3) 3_554 ? 
O3 C6 1.251(7) . ? 
O3 Sr1 2.551(4) 3_554 ? 
O5 C11 1.186(18) . ? 
O5 C11' 1.21(2) . ? 
N1 C11' 1.18(3) . ? 
N1 C11 1.23(2) . ? 
N1 C10 1.349(14) . ? 
N1 C9 1.60(2) . ? 
N1 C9' 1.75(4) . ? 
C1 C2 1.489(7) . ? 
C2 C3 1.377(7) . ? 
C2 C8 1.393(7) . ? 
C8 C7 1.393(8) . ? 
C7 C5 1.371(8) . ? 
C5 C4 1.386(8) . ? 
C5 C6 1.509(7) . ? 
C6 Sr1 3.027(5) 3_554 ? 
C4 C3 1.383(8) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O5 Sr1 O4 90.41(17) . 1_565 ? 
O5 Sr1 O1 94.02(19) . 2_665 ? 
O4 Sr1 O1 87.83(11) 1_565 2_665 ? 
O5 Sr1 O3 83.9(2) . 2 ? 
O4 Sr1 O3 147.98(12) 1_565 2 ? 
O1 Sr1 O3 123.93(12) 2_665 2 ? 
O5 Sr1 O2 93.99(19) . 3_564 ? 
O4 Sr1 O2 69.42(11) 1_565 3_564 ? 
O1 Sr1 O2 155.90(11) 2_665 3_564 ? 
O3 Sr1 O2 79.54(13) 2 3_564 ? 
O5 Sr1 O1 163.82(18) . . ? 
O4 Sr1 O1 78.15(11) 1_565 . ? 
O1 Sr1 O1 96.91(4) 2_665 . ? 
O3 Sr1 O1 99.64(16) 2 . ? 
O2 Sr1 O1 71.38(11) 3_564 . ? 
O5 Sr1 O2 148.11(18) . . ? 
O4 Sr1 O2 116.19(11) 1_565 . ? 
O1 Sr1 O2 71.19(12) 2_665 . ? 
O3 Sr1 O2 81.75(15) 2 . ? 
O2 Sr1 O2 111.10(10) 3_564 . ? 
O1 Sr1 O2 47.80(10) . . ? 
O5 Sr1 O4 85.87(17) . 2 ? 
O4 Sr1 O4 162.58(12) 1_565 2 ? 
O1 Sr1 O4 75.49(10) 2_665 2 ? 
O3 Sr1 O4 48.45(12) 2 2 ? 
O2 Sr1 O4 127.78(11) 3_564 2 ? 
O1 Sr1 O4 108.40(11) . 2 ? 
O2 Sr1 O4 63.41(11) . 2 ? 
O5 Sr1 C6 84.32(19) . 2 ? 
O4 Sr1 C6 170.90(12) 1_565 2 ? 
O1 Sr1 C6 99.91(12) 2_665 2 ? 
O3 Sr1 C6 24.02(14) 2 2 ? 
O2 Sr1 C6 103.48(13) 3_564 2 ? 
O1 Sr1 C6 105.40(13) . 2 ? 
O2 Sr1 C6 71.25(13) . 2 ? 
O4 Sr1 C6 24.43(12) 2 2 ? 
O5 Sr1 Sr1 108.69(17) . 2_665 ? 
O4 Sr1 Sr1 127.07(8) 1_565 2_665 ? 
O1 Sr1 Sr1 43.43(8) 2_665 2_665 ? 
O3 Sr1 Sr1 84.30(10) 2 2_665 ? 
O2 Sr1 Sr1 150.53(9) 3_564 2_665 ? 
O1 Sr1 Sr1 87.41(8) . 2_665 ? 
O2 Sr1 Sr1 41.63(7) . 2_665 ? 
O4 Sr1 Sr1 39.92(7) 2 2_665 ? 
C6 Sr1 Sr1 61.86(10) 2 2_665 ? 
O5 Sr1 Sr1 123.40(16) . 3_564 ? 
O4 Sr1 Sr1 45.61(8) 1_565 3_564 ? 
O1 Sr1 Sr1 113.30(8) 2_665 3_564 ? 
O3 Sr1 Sr1 114.02(11) 2 3_564 ? 
O2 Sr1 Sr1 44.48(8) 3_564 3_564 ? 
O1 Sr1 Sr1 40.80(7) . 3_564 ? 
O2 Sr1 Sr1 88.48(8) . 3_564 ? 
O4 Sr1 Sr1 146.92(7) 2 3_564 ? 
C6 Sr1 Sr1 132.96(10) 2 3_564 ? 
Sr1 Sr1 Sr1 125.511(13) 2_665 3_564 ? 
C1 O2 Sr1 169.1(3) . 2_665 ? 
C1 O2 Sr1 91.8(3) . . ? 
Sr1 O2 Sr1 93.89(11) 2_665 . ? 
C1 O1 Sr1 168.6(3) . 3_564 ? 
C1 O1 Sr1 93.2(3) . . ? 
Sr1 O1 Sr1 95.78(11) 3_564 . ? 
C6 O4 Sr1 148.5(4) . 1_545 ? 
C6 O4 Sr1 89.0(3) . 3_554 ? 
Sr1 O4 Sr1 94.47(11) 1_545 3_554 ? 
C6 O3 Sr1 99.9(3) . 3_554 ? 
C11 O5 C11' 42.3(12) . . ? 
C11 O5 Sr1 173.5(10) . . ? 
C11' O5 Sr1 133.7(17) . . ? 
C11' N1 C11 41.9(12) . . ? 
C11' N1 C10 172(2) . . ? 
C11 N1 C10 146.1(19) . . ? 
C11' N1 C9 73.7(19) . . ? 
C11 N1 C9 115.6(14) . . ? 
C10 N1 C9 98.3(14) . . ? 
C11' N1 C9' 107(2) . . ? 
C11 N1 C9' 65.3(17) . . ? 
C10 N1 C9' 81.0(17) . . ? 
C9 N1 C9' 176(2) . . ? 
O2 C1 O1 122.0(5) . . ? 
O2 C1 C2 119.3(4) . . ? 
O1 C1 C2 118.7(4) . . ? 
C3 C2 C8 117.7(5) . . ? 
C3 C2 C1 121.2(4) . . ? 
C8 C2 C1 121.0(5) . . ? 
C7 C8 C2 120.6(5) . . ? 
C5 C7 C8 121.1(5) . . ? 
C7 C5 C4 118.3(5) . . ? 
C7 C5 C6 122.2(5) . . ? 
C4 C5 C6 119.5(5) . . ? 
O3 C6 O4 122.7(5) . . ? 
O3 C6 C5 118.0(4) . . ? 
O4 C6 C5 119.2(5) . . ? 
O3 C6 Sr1 56.1(3) . 3_554 ? 
O4 C6 Sr1 66.6(3) . 3_554 ? 
C5 C6 Sr1 174.0(4) . 3_554 ? 
C3 C4 C5 120.8(5) . . ? 
C2 C3 C4 121.4(5) . . ? 
O5 C11 N1 136(2) . . ? 
N1 C11' O5 140(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.982 
_diffrn_reflns_theta_full              62.69 
_diffrn_measured_fraction_theta_full   0.982 
_refine_diff_density_max    0.307 
_refine_diff_density_min   -0.308 
_refine_diff_density_rms    0.054

#=====================END

 
data_243K 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C11 H11 N O5 Sr' 
_chemical_formula_weight          324.83 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sr'  'Sr'  -0.3528   1.8200 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Trigonal 
_symmetry_space_group_name_H-M    P3(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z+1/3' 
 '-x+y, -x, z+2/3' 
 
_cell_length_a                    10.6123(2) 
_cell_length_b                    10.6123(2) 
_cell_length_c                    9.8289(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      958.64(3) 
_cell_formula_units_Z             3 
_cell_measurement_temperature     243(2) 
_cell_measurement_reflns_used     3665 
_cell_measurement_theta_min       4.4948 
_cell_measurement_theta_max       62.4353 
 
_exptl_crystal_description        rod 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.688 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              486 
_exptl_absorpt_coefficient_mu     6.005 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.57412 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       243(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Xcalibur, Sapphire3, Gemini ultra' 
_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             3656 
_diffrn_reflns_av_R_equivalents   0.0177 
_diffrn_reflns_av_sigmaI/netI     0.0158 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          6.59 
_diffrn_reflns_theta_max          62.53 
_reflns_number_total              1485 
_reflns_number_gt                 1481 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_cell_refinement
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
; 
_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)+(0.0348P)²+0.6542P] where P=(Fo²+2Fc²)/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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.037(19) 
_refine_ls_number_reflns          1485 
_refine_ls_number_parameters      165 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0204 
_refine_ls_R_factor_gt            0.0204 
_refine_ls_wR_factor_ref          0.0554 
_refine_ls_wR_factor_gt           0.0553 
_refine_ls_goodness_of_fit_ref    1.115 
_refine_ls_restrained_S_all       1.114 
_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 0.09861(3) 0.12039(3) 0.83335(2) 0.01645(12) Uani 1 1 d . . . 
O1 O -0.0747(3) -0.1329(3) 0.9585(3) 0.0265(6) Uani 1 1 d . . . 
O2 O -0.0071(3) -0.1595(3) 0.7539(3) 0.0282(7) Uani 1 1 d . . . 
O3 O -0.1146(5) -0.7787(4) 1.1681(4) 0.0470(10) Uani 1 1 d . . . 
O4 O -0.0741(3) -0.8271(3) 0.9604(3) 0.0251(6) Uani 1 1 d . . . 
O5 O 0.2573(4) 0.3836(4) 0.7819(5) 0.0553(11) Uani 1 1 d . . . 
N1 N 0.4759(6) 0.5871(6) 0.7695(6) 0.0681(17) Uani 1 1 d . . . 
C1 C -0.0491(4) -0.2049(4) 0.8717(4) 0.0192(8) Uani 1 1 d . . . 
C2 C -0.0619(4) -0.3478(4) 0.9138(4) 0.0221(9) Uani 1 1 d . . . 
C3 C -0.1078(6) -0.4001(5) 1.0432(5) 0.0354(11) Uani 1 1 d . . . 
H3 H -0.1330 -0.3486 1.1033 0.042 Uiso 1 1 calc R . . 
C4 C -0.1168(7) -0.5293(6) 1.0844(5) 0.0410(12) Uani 1 1 d . . . 
H4 H -0.1481 -0.5637 1.1721 0.049 Uiso 1 1 calc R . . 
C5 C -0.0798(5) -0.6078(5) 0.9967(5) 0.0252(9) Uani 1 1 d . . . 
C6 C -0.0885(5) -0.7462(5) 1.0457(5) 0.0260(9) Uani 1 1 d . . . 
C7 C -0.0330(6) -0.5540(5) 0.8667(5) 0.0340(11) Uani 1 1 d . . . 
H7 H -0.0074 -0.6052 0.8067 0.041 Uiso 1 1 calc R . . 
C8 C -0.0240(5) -0.4255(5) 0.8252(5) 0.0307(10) Uani 1 1 d . . . 
H8 H 0.0075 -0.3907 0.7377 0.037 Uiso 1 1 calc R . . 
C9 C 0.5611(11) 0.5016(12) 0.8001(11) 0.103(3) Uani 1 1 d . . . 
H9A H 0.6007 0.5242 0.8905 0.154 Uiso 1 1 calc R . . 
H9B H 0.6387 0.5303 0.7356 0.154 Uiso 1 1 calc R . . 
H9C H 0.4952 0.3988 0.7928 0.154 Uiso 1 1 calc R . . 
C10 C 0.5780(13) 0.7339(11) 0.7513(16) 0.149(6) Uani 1 1 d . . . 
H10A H 0.5286 0.7868 0.7315 0.224 Uiso 1 1 calc R . . 
H10B H 0.6412 0.7442 0.6770 0.224 Uiso 1 1 calc R . . 
H10C H 0.6343 0.7716 0.8329 0.224 Uiso 1 1 calc R . . 
C11 C 0.3498(10) 0.5056(11) 0.7700(9) 0.115(4) Uani 1 1 d . . . 
H11 H 0.3045 0.5601 0.7547 0.138 Uiso 1 1 calc R . . 
 
 
_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 O5 2.488(3) . ? 
Sr1 O4 2.500(3) 1_565 ? 
Sr1 O1 2.527(3) 3_554 ? 
Sr1 O3 2.550(3) 3_654 ? 
Sr1 O2 2.557(3) 2 ? 
Sr1 O1 2.679(3) . ? 
Sr1 O2 2.712(3) . ? 
Sr1 O4 2.758(3) 3_654 ? 
Sr1 C6 3.015(4) 3_654 ? 
Sr1 Sr1 3.8607(3) 3_554 ? 
Sr1 Sr1 3.8607(3) 2 ? 
O1 C1 1.262(5) . ? 
O1 Sr1 2.527(3) 2 ? 
O2 C1 1.248(6) . ? 
O2 Sr1 2.557(3) 3_554 ? 
O3 C6 1.244(6) . ? 
O3 Sr1 2.550(3) 2_545 ? 
O4 C6 1.262(5) . ? 
O4 Sr1 2.500(3) 1_545 ? 
O4 Sr1 2.758(3) 2_545 ? 
O5 C11 1.176(10) . ? 
N1 C11 1.175(10) . ? 
N1 C10 1.394(11) . ? 
N1 C9 1.598(14) . ? 
C1 C2 1.512(6) . ? 
C2 C3 1.376(6) . ? 
C2 C8 1.389(6) . ? 
C3 C4 1.386(7) . ? 
C4 C5 1.385(6) . ? 
C5 C7 1.386(7) . ? 
C5 C6 1.505(6) . ? 
C6 Sr1 3.015(4) 2_545 ? 
C7 C8 1.381(7) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O5 Sr1 O4 90.66(12) . 1_565 ? 
O5 Sr1 O1 93.55(13) . 3_554 ? 
O4 Sr1 O1 87.78(9) 1_565 3_554 ? 
O5 Sr1 O3 84.60(14) . 3_654 ? 
O4 Sr1 O3 147.74(10) 1_565 3_654 ? 
O1 Sr1 O3 124.30(10) 3_554 3_654 ? 
O5 Sr1 O2 93.73(13) . 2 ? 
O4 Sr1 O2 69.37(9) 1_565 2 ? 
O1 Sr1 O2 156.07(9) 3_554 2 ? 
O3 Sr1 O2 79.10(11) 3_654 2 ? 
O5 Sr1 O1 163.64(13) . . ? 
O4 Sr1 O1 77.42(9) 1_565 . ? 
O1 Sr1 O1 97.09(3) 3_554 . ? 
O3 Sr1 O1 99.45(12) 3_654 . ? 
O2 Sr1 O1 71.72(9) 2 . ? 
O5 Sr1 O2 147.99(13) . . ? 
O4 Sr1 O2 116.09(9) 1_565 . ? 
O1 Sr1 O2 71.61(9) 3_554 . ? 
O3 Sr1 O2 81.26(12) 3_654 . ? 
O2 Sr1 O2 111.41(8) 2 . ? 
O1 Sr1 O2 48.16(9) . . ? 
O5 Sr1 O4 85.65(12) . 3_654 ? 
O4 Sr1 O4 162.65(10) 1_565 3_654 ? 
O1 Sr1 O4 75.55(8) 3_554 3_654 ? 
O3 Sr1 O4 48.76(10) 3_654 3_654 ? 
O2 Sr1 O4 127.74(9) 2 3_654 ? 
O1 Sr1 O4 109.00(8) . 3_654 ? 
O2 Sr1 O4 63.50(9) . 3_654 ? 
O5 Sr1 C6 84.76(14) . 3_654 ? 
O4 Sr1 C6 170.93(10) 1_565 3_654 ? 
O1 Sr1 C6 100.29(10) 3_554 3_654 ? 
O3 Sr1 C6 24.02(12) 3_654 3_654 ? 
O2 Sr1 C6 103.05(11) 2 3_654 ? 
O1 Sr1 C6 105.40(10) . 3_654 ? 
O2 Sr1 C6 70.85(10) . 3_654 ? 
O4 Sr1 C6 24.75(10) 3_654 3_654 ? 
O5 Sr1 Sr1 108.91(11) . 3_554 ? 
O4 Sr1 Sr1 126.89(6) 1_565 3_554 ? 
O1 Sr1 Sr1 43.67(6) 3_554 3_554 ? 
O3 Sr1 Sr1 84.49(8) 3_654 3_554 ? 
O2 Sr1 Sr1 150.60(7) 2 3_554 ? 
O1 Sr1 Sr1 87.32(6) . 3_554 ? 
O2 Sr1 Sr1 41.34(6) . 3_554 ? 
O4 Sr1 Sr1 40.22(6) 3_654 3_554 ? 
C6 Sr1 Sr1 62.13(9) 3_654 3_554 ? 
O5 Sr1 Sr1 123.27(11) . 2 ? 
O4 Sr1 Sr1 45.41(7) 1_565 2 ? 
O1 Sr1 Sr1 113.72(7) 3_554 2 ? 
O3 Sr1 Sr1 113.25(9) 3_654 2 ? 
O2 Sr1 Sr1 44.48(6) 2 2 ? 
O1 Sr1 Sr1 40.64(6) . 2 ? 
O2 Sr1 Sr1 88.73(6) . 2 ? 
O4 Sr1 Sr1 147.15(6) 3_654 2 ? 
C6 Sr1 Sr1 132.33(9) 3_654 2 ? 
Sr1 Sr1 Sr1 125.467(10) 3_554 2 ? 
C1 O1 Sr1 168.4(3) . 2 ? 
C1 O1 Sr1 92.8(2) . . ? 
Sr1 O1 Sr1 95.69(9) 2 . ? 
C1 O2 Sr1 167.9(3) . 3_554 ? 
C1 O2 Sr1 91.6(2) . . ? 
Sr1 O2 Sr1 94.17(9) 3_554 . ? 
C6 O3 Sr1 99.4(3) . 2_545 ? 
C6 O4 Sr1 146.6(3) . 1_545 ? 
C6 O4 Sr1 89.1(2) . 2_545 ? 
Sr1 O4 Sr1 94.36(9) 1_545 2_545 ? 
C11 O5 Sr1 168.6(7) . . ? 
C11 N1 C10 141.7(12) . . ? 
C11 N1 C9 110.0(9) . . ? 
C10 N1 C9 108.3(9) . . ? 
O2 C1 O1 122.5(4) . . ? 
O2 C1 C2 118.5(4) . . ? 
O1 C1 C2 118.9(4) . . ? 
C3 C2 C8 119.3(4) . . ? 
C3 C2 C1 119.6(4) . . ? 
C8 C2 C1 121.1(4) . . ? 
C2 C3 C4 120.3(4) . . ? 
C5 C4 C3 120.8(5) . . ? 
C4 C5 C7 118.5(4) . . ? 
C4 C5 C6 119.4(4) . . ? 
C7 C5 C6 122.1(4) . . ? 
O3 C6 O4 122.7(4) . . ? 
O3 C6 C5 118.4(4) . . ? 
O4 C6 C5 118.9(4) . . ? 
O3 C6 Sr1 56.5(2) . 2_545 ? 
O4 C6 Sr1 66.1(2) . 2_545 ? 
C5 C6 Sr1 174.7(3) . 2_545 ? 
C8 C7 C5 120.8(4) . . ? 
C7 C8 C2 120.2(4) . . ? 
N1 C11 O5 145.8(14) . . ? 
 
_diffrn_measured_fraction_theta_max    0.984 
_diffrn_reflns_theta_full              62.53 
_diffrn_measured_fraction_theta_full   0.984 
_refine_diff_density_max    0.524 
_refine_diff_density_min   -0.391 
_refine_diff_density_rms    0.061 

#=====================END