 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C23 H21 Fe N3 O3' 
_chemical_formula_weight          443.28 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 
 
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                    12.9524(6) 
_cell_length_b                    17.6853(8) 
_cell_length_c                    9.3650(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.787(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2005.57(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     15874 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.05 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.468 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              920 
_exptl_absorpt_coefficient_mu     0.783 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details 	 'SORTAV (R. H. Blessing, 1997)'
_exptl_absorpt_correction_T_min   0.9619
_exptl_absorpt_correction_T_max   0.9619 

 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(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   'Kappa Nonius CCD' 
_diffrn_measurement_method        '/f and /w scans to fill Ewald Sphere' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15526 
_diffrn_reflns_av_R_equivalents   0.0950 
_diffrn_reflns_av_sigmaI/netI     0.0967 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          2.85 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              3901 
_reflns_number_gt                 2459 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Denzo (Z. Otwinowski & W. Minor, 1997)' 
_computing_cell_refinement        'Denzo (Z. Otwinowski & W. Minor, 1997)'  
_computing_data_reduction         'SORTAV (R. H. Blessing, 1997)'
_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)+(0.0431P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0026(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          3901 
_refine_ls_number_parameters      299 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0995 
_refine_ls_R_factor_gt            0.0474 
_refine_ls_wR_factor_ref          0.1071 
_refine_ls_wR_factor_gt           0.0941 
_refine_ls_goodness_of_fit_ref    0.932 
_refine_ls_restrained_S_all       0.932 
_refine_ls_shift/su_max           0.003 
_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 
Fe1 Fe 0.22321(4) 0.01415(2) 0.01651(5) 0.03156(17) Uani 1 1 d . . . 
O1 O 0.72744(16) 0.30296(11) 0.9085(2) 0.0339(5) Uani 1 1 d . . . 
O2 O 0.25503(16) 0.02907(11) 0.4345(2) 0.0319(5) Uani 1 1 d . . . 
O3 O 0.6060(2) 0.06052(14) 0.3102(3) 0.0389(6) Uani 1 1 d D . . 
H1O H 0.642(4) 0.027(2) 0.369(5) 0.102(19) Uiso 1 1 d D . . 
H2O H 0.633(3) 0.0989(17) 0.359(4) 0.066(14) Uiso 1 1 d D . . 
N1 N 0.68650(19) 0.23587(13) 0.6887(3) 0.0277(6) Uani 1 1 d . . . 
H1 H 0.7118 0.2234 0.6162 0.031(8) Uiso 1 1 calc R . . 
N2 N 0.54255(19) 0.15851(13) 0.5605(2) 0.0251(6) Uani 1 1 d . . . 
N3 N 0.4125(2) 0.07615(12) 0.4126(3) 0.0276(6) Uani 1 1 d . . . 
H2A H 0.4580 0.0712 0.3623 0.052(11) Uiso 1 1 calc R . . 
C1 C 0.8694(2) 0.28926(16) 0.8064(3) 0.0269(7) Uani 1 1 d . . . 
C2 C 0.9249(3) 0.35276(17) 0.8836(3) 0.0352(8) Uani 1 1 d . . . 
H2B H 0.8898 0.3859 0.9319 0.039(9) Uiso 1 1 calc R . . 
C3 C 1.0317(3) 0.36764(18) 0.8899(4) 0.0392(8) Uani 1 1 d . . . 
H3 H 1.0702 0.4106 0.9439 0.045(9) Uiso 1 1 calc R . . 
C4 C 1.0815(3) 0.32026(19) 0.8183(3) 0.0395(8) Uani 1 1 d . . . 
H4 H 1.1541 0.3311 0.8214 0.033(8) Uiso 1 1 calc R . . 
C5 C 1.0274(3) 0.25680(18) 0.7415(3) 0.0378(8) Uani 1 1 d . . . 
H5 H 1.0631 0.2238 0.6937 0.022(7) Uiso 1 1 calc R . . 
C6 C 0.9218(2) 0.24176(16) 0.7349(3) 0.0314(7) Uani 1 1 d . . . 
H6 H 0.8841 0.1985 0.6810 0.028(8) Uiso 1 1 calc R . . 
C7 C 0.7558(2) 0.27619(16) 0.8060(3) 0.0274(7) Uani 1 1 d . . . 
C8 C 0.5781(2) 0.21108(15) 0.6679(3) 0.0250(7) Uani 1 1 d . . . 
C9 C 0.5158(2) 0.23980(16) 0.7498(3) 0.0312(7) Uani 1 1 d . . . 
H9 H 0.5433 0.2781 0.8249 0.030(8) Uiso 1 1 calc R . . 
C10 C 0.4120(3) 0.20943(17) 0.7156(3) 0.0324(7) Uani 1 1 d . . . 
H10 H 0.3664 0.2274 0.7685 0.033(8) Uiso 1 1 calc R . . 
C11 C 0.3722(2) 0.15379(16) 0.6068(3) 0.0299(7) Uani 1 1 d . . . 
H11 H 0.3009 0.1324 0.5850 0.040(9) Uiso 1 1 calc R . . 
C12 C 0.4411(2) 0.13038(15) 0.5306(3) 0.0273(7) Uani 1 1 d . . . 
C13 C 0.3215(2) 0.03038(15) 0.3680(3) 0.0275(7) Uani 1 1 d . . . 
C14 C 0.3070(2) -0.01833(15) 0.2349(3) 0.0287(7) Uani 1 1 d . . . 
C15 C 0.3738(3) -0.02805(16) 0.1434(3) 0.0334(8) Uani 1 1 d . . . 
H15 H 0.4429 -0.0044 0.1590 0.043(9) Uiso 1 1 calc R . . 
C16 C 0.3181(3) -0.07942(17) 0.0252(4) 0.0389(8) Uani 1 1 d . . . 
H16 H 0.3443 -0.0967 -0.0517 0.032(8) Uiso 1 1 calc R . . 
C17 C 0.2182(3) -0.10062(17) 0.0398(3) 0.0401(8) Uani 1 1 d . . . 
H17 H 0.1650 -0.1339 -0.0263 0.042(9) Uiso 1 1 calc R . . 
C18 C 0.2102(3) -0.06395(15) 0.1700(3) 0.0324(7) Uani 1 1 d . . . 
H18 H 0.1513 -0.0688 0.2074 0.038(9) Uiso 1 1 calc R . . 
C19 C 0.1953(3) 0.12771(18) 0.0144(4) 0.0400(9) Uani 1 1 d . . . 
H19 H 0.2218 0.1608 0.0997 0.045(10) Uiso 1 1 calc R . . 
C20 C 0.2500(3) 0.1095(2) -0.0854(4) 0.0527(10) Uani 1 1 d . . . 
H20 H 0.3201 0.1283 -0.0794 0.057(11) Uiso 1 1 calc R . . 
C21 C 0.1843(3) 0.0589(2) -0.1961(4) 0.0495(10) Uani 1 1 d . . . 
H21 H 0.2023 0.0376 -0.2775 0.056(11) Uiso 1 1 calc R . . 
C22 C 0.0876(3) 0.04547(19) -0.1652(4) 0.0437(9) Uani 1 1 d . . . 
H22 H 0.0285 0.0134 -0.2221 0.066(12) Uiso 1 1 calc R . . 
C23 C 0.0933(3) 0.08829(17) -0.0337(3) 0.0387(8) Uani 1 1 d . . . 
H23 H 0.0391 0.0901 0.0130 0.040(9) 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 
Fe1 C20 2.028(3) . ? 
Fe1 C14 2.028(3) . ? 
Fe1 C15 2.032(3) . ? 
Fe1 C21 2.033(3) . ? 
Fe1 C19 2.040(3) . ? 
Fe1 C22 2.041(3) . ? 
Fe1 C18 2.043(3) . ? 
Fe1 C17 2.045(3) . ? 
Fe1 C16 2.046(3) . ? 
Fe1 C23 2.052(3) . ? 
O1 C7 1.237(3) . ? 
O2 C13 1.229(3) . ? 
O3 H1O 0.83(3) . ? 
O3 H2O 0.83(3) . ? 
N1 C7 1.349(4) . ? 
N1 C8 1.416(3) . ? 
N1 H1 0.8800 . ? 
N2 C8 1.327(3) . ? 
N2 C12 1.339(4) . ? 
N3 C13 1.367(4) . ? 
N3 C12 1.410(3) . ? 
N3 H3 0.8800 . ? 
C1 C2 1.390(4) . ? 
C1 C6 1.391(4) . ? 
C1 C7 1.489(4) . ? 
C2 C3 1.389(4) . ? 
C2 H2A 0.9500 . ? 
C3 C4 1.369(4) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.382(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.373(4) . ? 
C5 H5 0.9500 . ? 
C6 H6 0.9500 . ? 
C8 C9 1.392(4) . ? 
C9 C10 1.376(4) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.378(4) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.389(4) . ? 
C11 H11 0.9500 . ? 
C13 C14 1.472(4) . ? 
C14 C15 1.428(4) . ? 
C14 C18 1.432(4) . ? 
C15 C16 1.416(4) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.399(5) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.417(4) . ? 
C17 H17 0.9500 . ? 
C18 H18 0.9500 . ? 
C19 C20 1.396(5) . ? 
C19 C23 1.418(4) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.405(5) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.403(5) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.425(4) . ? 
C22 H22 0.9500 . ? 
C23 H23 0.9500 . ? 
 
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 
C20 Fe1 C14 126.18(14) . . ? 
C20 Fe1 C15 106.96(15) . . ? 
C14 Fe1 C15 41.17(11) . . ? 
C20 Fe1 C21 40.48(14) . . ? 
C14 Fe1 C21 162.85(14) . . ? 
C15 Fe1 C21 124.64(14) . . ? 
C20 Fe1 C19 40.14(14) . . ? 
C14 Fe1 C19 108.56(12) . . ? 
C15 Fe1 C19 119.83(13) . . ? 
C21 Fe1 C19 68.01(14) . . ? 
C20 Fe1 C22 67.81(15) . . ? 
C14 Fe1 C22 155.71(14) . . ? 
C15 Fe1 C22 161.95(13) . . ? 
C21 Fe1 C22 40.29(14) . . ? 
C19 Fe1 C22 68.13(13) . . ? 
C20 Fe1 C18 164.61(14) . . ? 
C14 Fe1 C18 41.20(11) . . ? 
C15 Fe1 C18 69.03(13) . . ? 
C21 Fe1 C18 153.98(14) . . ? 
C19 Fe1 C18 127.87(13) . . ? 
C22 Fe1 C18 120.55(14) . . ? 
C20 Fe1 C17 153.26(15) . . ? 
C14 Fe1 C17 68.73(12) . . ? 
C15 Fe1 C17 68.48(13) . . ? 
C21 Fe1 C17 118.99(14) . . ? 
C19 Fe1 C17 165.08(14) . . ? 
C22 Fe1 C17 107.93(13) . . ? 
C18 Fe1 C17 40.57(12) . . ? 
C20 Fe1 C16 119.41(15) . . ? 
C14 Fe1 C16 68.39(12) . . ? 
C15 Fe1 C16 40.63(12) . . ? 
C21 Fe1 C16 106.89(14) . . ? 
C19 Fe1 C16 154.02(14) . . ? 
C22 Fe1 C16 125.45(13) . . ? 
C18 Fe1 C16 67.88(13) . . ? 
C17 Fe1 C16 40.00(13) . . ? 
C20 Fe1 C23 67.91(15) . . ? 
C14 Fe1 C23 120.91(12) . . ? 
C15 Fe1 C23 155.18(12) . . ? 
C21 Fe1 C23 68.23(14) . . ? 
C19 Fe1 C23 40.56(12) . . ? 
C22 Fe1 C23 40.76(12) . . ? 
C18 Fe1 C23 109.11(13) . . ? 
C17 Fe1 C23 127.19(14) . . ? 
C16 Fe1 C23 163.41(13) . . ? 
H1O O3 H2O 101(4) . . ? 
C7 N1 C8 128.0(3) . . ? 
C7 N1 H1 116.0 . . ? 
C8 N1 H1 116.0 . . ? 
C8 N2 C12 118.0(2) . . ? 
C13 N3 C12 126.9(3) . . ? 
C13 N3 H3 116.6 . . ? 
C12 N3 H3 116.6 . . ? 
C2 C1 C6 119.2(3) . . ? 
C2 C1 C7 117.0(3) . . ? 
C6 C1 C7 123.7(3) . . ? 
C3 C2 C1 119.9(3) . . ? 
C3 C2 H2A 120.0 . . ? 
C1 C2 H2A 120.0 . . ? 
C4 C3 C2 119.9(3) . . ? 
C4 C3 H3 120.1 . . ? 
C2 C3 H3 120.1 . . ? 
C3 C4 C5 120.8(3) . . ? 
C3 C4 H4 119.6 . . ? 
C5 C4 H4 119.6 . . ? 
C6 C5 C4 119.6(3) . . ? 
C6 C5 H5 120.2 . . ? 
C4 C5 H5 120.2 . . ? 
C5 C6 C1 120.6(3) . . ? 
C5 C6 H6 119.7 . . ? 
C1 C6 H6 119.7 . . ? 
O1 C7 N1 122.6(3) . . ? 
O1 C7 C1 120.3(3) . . ? 
N1 C7 C1 117.1(3) . . ? 
N2 C8 C9 124.1(3) . . ? 
N2 C8 N1 112.5(2) . . ? 
C9 C8 N1 123.5(3) . . ? 
C10 C9 C8 116.0(3) . . ? 
C10 C9 H9 122.0 . . ? 
C8 C9 H9 122.0 . . ? 
C9 C10 C11 122.0(3) . . ? 
C9 C10 H10 119.0 . . ? 
C11 C10 H10 119.0 . . ? 
C10 C11 C12 116.9(3) . . ? 
C10 C11 H11 121.6 . . ? 
C12 C11 H11 121.6 . . ? 
N2 C12 C11 122.9(3) . . ? 
N2 C12 N3 112.5(3) . . ? 
C11 C12 N3 124.6(3) . . ? 
O2 C13 N3 122.7(3) . . ? 
O2 C13 C14 121.1(3) . . ? 
N3 C13 C14 116.3(3) . . ? 
C15 C14 C18 107.7(3) . . ? 
C15 C14 C13 131.0(3) . . ? 
C18 C14 C13 121.2(3) . . ? 
C15 C14 Fe1 69.56(17) . . ? 
C18 C14 Fe1 69.95(16) . . ? 
C13 C14 Fe1 123.37(19) . . ? 
C16 C15 C14 107.3(3) . . ? 
C16 C15 Fe1 70.19(18) . . ? 
C14 C15 Fe1 69.27(17) . . ? 
C16 C15 H15 126.4 . . ? 
C14 C15 H15 126.4 . . ? 
Fe1 C15 H15 125.7 . . ? 
C17 C16 C15 109.2(3) . . ? 
C17 C16 Fe1 69.97(18) . . ? 
C15 C16 Fe1 69.18(17) . . ? 
C17 C16 H16 125.4 . . ? 
C15 C16 H16 125.4 . . ? 
Fe1 C16 H16 127.0 . . ? 
C16 C17 C18 108.3(3) . . ? 
C16 C17 Fe1 70.03(18) . . ? 
C18 C17 Fe1 69.65(17) . . ? 
C16 C17 H17 125.8 . . ? 
C18 C17 H17 125.8 . . ? 
Fe1 C17 H17 126.1 . . ? 
C17 C18 C14 107.6(3) . . ? 
C17 C18 Fe1 69.78(18) . . ? 
C14 C18 Fe1 68.86(17) . . ? 
C17 C18 H18 126.2 . . ? 
C14 C18 H18 126.2 . . ? 
Fe1 C18 H18 126.7 . . ? 
C20 C19 C23 108.1(3) . . ? 
C20 C19 Fe1 69.47(19) . . ? 
C23 C19 Fe1 70.18(18) . . ? 
C20 C19 H19 125.9 . . ? 
C23 C19 H19 125.9 . . ? 
Fe1 C19 H19 126.0 . . ? 
C19 C20 C21 108.8(3) . . ? 
C19 C20 Fe1 70.39(19) . . ? 
C21 C20 Fe1 70.0(2) . . ? 
C19 C20 H20 125.6 . . ? 
C21 C20 H20 125.6 . . ? 
Fe1 C20 H20 125.6 . . ? 
C22 C21 C20 107.8(3) . . ? 
C22 C21 Fe1 70.16(19) . . ? 
C20 C21 Fe1 69.5(2) . . ? 
C22 C21 H21 126.1 . . ? 
C20 C21 H21 126.1 . . ? 
Fe1 C21 H21 125.8 . . ? 
C21 C22 C23 108.2(3) . . ? 
C21 C22 Fe1 69.5(2) . . ? 
C23 C22 Fe1 70.02(18) . . ? 
C21 C22 H22 125.9 . . ? 
C23 C22 H22 125.9 . . ? 
Fe1 C22 H22 126.1 . . ? 
C19 C23 C22 107.0(3) . . ? 
C19 C23 Fe1 69.25(19) . . ? 
C22 C23 Fe1 69.22(18) . . ? 
C19 C23 H23 126.5 . . ? 
C22 C23 H23 126.5 . . ? 
Fe1 C23 H23 126.6 . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O3 H1O O2  0.83(3) 2.10(3) 2.900(3) 162(4) 3_656 
O3 H2O O1  0.83(3) 2.08(3) 2.850(3) 156(4) 4_565 
N1 H1 O1  0.88 2.08 2.938(3) 164.7 4_565 
N3 H3 O3  0.88 2.15 2.997(3) 162.2 . 
 
_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.991 
_refine_diff_density_max    0.427 
_refine_diff_density_min   -0.343 
_refine_diff_density_rms    0.072 
