# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 207/457
 
data_1546 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C15 H19 N O5' 
_chemical_formula_weight          293.31 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            MONOCLNIC 
_symmetry_space_group_name_H-M    P21/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                    8.637(4) 
_cell_length_b                    17.757(7) 
_cell_length_c                    9.976(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.15(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      1436.4(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       8.86 
_cell_measurement_theta_max       14.56
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             COLORLESS 
_exptl_crystal_size_max           0.56 
_exptl_crystal_size_mid           0.48 
_exptl_crystal_size_min           0.34
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.356 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              624 
_exptl_absorpt_coefficient_mu     0.102 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9051 
_exptl_absorpt_correction_T_max   0.9838 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  300 
_diffrn_standards_interval_time   3600 
_diffrn_standards_decay_%         2.5  
_diffrn_reflns_number             2697 
_diffrn_reflns_av_R_equivalents   0.031 
_diffrn_reflns_av_sigmaI/netI     0.0420 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          2.29 
_diffrn_reflns_theta_max          24.97 
_reflns_number_total              2523 
_reflns_number_observed           1639 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.1441P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0112(25) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2523 
_refine_ls_number_parameters      267 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0743 
_refine_ls_R_factor_obs           0.0427 
_refine_ls_wR_factor_all          0.1222 
_refine_ls_wR_factor_obs          0.1092 
_refine_ls_goodness_of_fit_all    1.043 
_refine_ls_goodness_of_fit_obs    1.192 
_refine_ls_restrained_S_all       1.043 
_refine_ls_restrained_S_obs       1.192 
_refine_ls_shift/esd_max          0.005 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
O1 O 0.3933(3) 0.70045(11) -0.1998(2) 0.0791(7) Uani 1 d . . 
O2 O 0.6567(2) 0.86264(14) -0.1018(2) 0.0817(7) Uani 1 d . . 
O3 O 0.3535(2) 0.94774(8) 0.09579(14) 0.0402(4) Uani 1 d . . 
O4 O 0.1660(3) 0.97418(12) 0.1963(2) 0.0691(6) Uani 1 d . . 
O5 O 0.4282(3) 0.98076(11) 0.3177(2) 0.0655(6) Uani 1 d . . 
C1 C 0.0310(3) 0.87273(13) -0.3089(2) 0.0421(6) Uani 1 d . . 
C2 C 0.1415(3) 0.94426(13) -0.2961(2) 0.0381(5) Uani 1 d . . 
C3 C 0.1867(4) 0.9442(2) -0.4301(3) 0.0503(7) Uani 1 d . . 
C4 C 0.1104(3) 0.8815(2) -0.5137(3) 0.0521(7) Uani 1 d . . 
C5 C 0.0206(4) 0.8380(2) -0.4514(3) 0.0539(7) Uani 1 d . . 
C6 C 0.2855(3) 0.93059(12) -0.1553(2) 0.0329(5) Uani 1 d . . 
C7 C 0.2126(3) 0.94057(13) -0.0375(2) 0.0367(5) Uani 1 d . . 
C8 C 0.1115(3) 0.86826(14) -0.0453(3) 0.0417(6) Uani 1 d . . 
C9 C 0.1286(3) 0.82760(13) -0.1750(2) 0.0390(5) Uani 1 d . . 
C10 C 0.3077(2) 0.84499(12) -0.1621(2) 0.0332(5) Uani 1 d . . 
C11 C 0.5555(5) 0.6711(2) 0.0360(4) 0.0601(8) Uani 1 d . . 
C12 C 0.4584(3) 0.72280(13) -0.0793(2) 0.0419(6) Uani 1 d . . 
C13 C 0.4413(3) 0.80528(12) -0.0406(2) 0.0358(5) Uani 1 d . . 
C14 C 0.6112(3) 0.84215(14) -0.0071(3) 0.0469(6) Uani 1 d . . 
C15 C 0.7149(5) 0.8523(2) 0.1462(4) 0.0705(9) Uani 1 d . . 
N1 N 0.3107(3) 0.96948(11) 0.2125(2) 0.0479(5) Uani 1 d . . 
H7 H 0.1501(25) 0.9853(12) -0.0448(20) 0.031(5) Uiso 1 d . . 
H2 H 0.0877(24) 0.9866(12) -0.2880(20) 0.025(5) Uiso 1 d . . 
H10 H 0.3222(23) 0.8315(11) -0.2482(22) 0.033(5) Uiso 1 d . . 
H8B H -0.0030(31) 0.8796(13) -0.0587(23) 0.046(6) Uiso 1 d . . 
H13 H 0.4180(23) 0.8032(11) 0.0445(21) 0.028(5) Uiso 1 d . . 
H9 H 0.0974(28) 0.7745(15) -0.1798(23) 0.051(7) Uiso 1 d . . 
H6 H 0.3823(28) 0.9622(13) -0.1418(23) 0.039(6) Uiso 1 d . . 
H1 H -0.0727(28) 0.8847(13) -0.3033(22) 0.043(6) Uiso 1 d . . 
H8A H 0.1546(26) 0.8396(12) 0.0367(23) 0.036(6) Uiso 1 d . . 
H4 H 0.1231(29) 0.8684(14) -0.6030(27) 0.057(7) Uiso 1 d . . 
H11C H 0.6663(56) 0.6848(23) 0.0674(41) 0.126(16) Uiso 1 d . . 
H5 H -0.0389(45) 0.8035(21) -0.4837(38) 0.106(14) Uiso 1 d . . 
H15B H 0.7149(41) 0.8045(22) 0.1941(34) 0.094(11) Uiso 1 d . . 
H15A H 0.8218(47) 0.8675(19) 0.1513(34) 0.094(12) Uiso 1 d . . 
H11A H 0.5478(41) 0.6271(21) 0.0123(36) 0.092(12) Uiso 1 d . . 
H15C H 0.6675(51) 0.8921(27) 0.1902(45) 0.143(17) Uiso 1 d . . 
H11B H 0.5317(45) 0.6776(21) 0.1180(41) 0.111(14) Uiso 1 d . . 
H3A H 0.3078(57) 0.9427(23) -0.4088(42) 0.136(15) Uiso 1 d . . 
H3B H 0.1820(46) 0.9909(22) -0.4699(39) 0.110(13) Uiso 1 d . . 
 
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 
O1 0.123(2) 0.0564(12) 0.0423(11) -0.0051(9) 0.0088(11) 0.0300(12) 
O2 0.0465(11) 0.130(2) 0.0670(13) 0.0236(13) 0.0174(10) -0.0122(12) 
O3 0.0392(9) 0.0463(9) 0.0341(8) -0.0065(7) 0.0114(7) 0.0006(7) 
O4 0.0642(13) 0.096(2) 0.0571(12) -0.0044(10) 0.0336(10) 0.0168(11) 
O5 0.0810(14) 0.0686(13) 0.0371(10) -0.0103(9) 0.0078(10) -0.0099(11) 
C1 0.0323(13) 0.0481(14) 0.0409(12) -0.0022(10) 0.0064(10) 0.0022(11) 
C2 0.0367(13) 0.0378(13) 0.0368(12) 0.0047(10) 0.0087(10) 0.0096(11) 
C3 0.050(2) 0.060(2) 0.0373(13) 0.0129(12) 0.0108(12) 0.0129(13) 
C4 0.052(2) 0.065(2) 0.0346(13) 0.0039(12) 0.0098(12) 0.0163(13) 
C5 0.050(2) 0.064(2) 0.0397(13) -0.0079(13) 0.0044(12) 0.0044(15) 
C6 0.0305(12) 0.0349(11) 0.0313(11) 0.0025(9) 0.0081(9) 0.0012(10) 
C7 0.0337(12) 0.0412(13) 0.0334(11) -0.0010(9) 0.0094(9) 0.0048(10) 
C8 0.0351(13) 0.0499(15) 0.0404(13) 0.0024(11) 0.0134(11) -0.0017(11) 
C9 0.0360(13) 0.0380(13) 0.0404(12) 0.0017(10) 0.0098(10) -0.0024(10) 
C10 0.0327(12) 0.0392(13) 0.0276(11) 0.0007(9) 0.0101(9) 0.0028(9) 
C11 0.067(2) 0.044(2) 0.058(2) 0.0091(14) 0.006(2) 0.0114(15) 
C12 0.0446(14) 0.0468(14) 0.0346(12) 0.0019(10) 0.0139(11) 0.0073(11) 
C13 0.0384(13) 0.0392(12) 0.0298(11) 0.0029(9) 0.0117(10) 0.0053(10) 
C14 0.0389(13) 0.0483(15) 0.0456(14) 0.0065(11) 0.0045(11) 0.0090(11) 
C15 0.061(2) 0.071(2) 0.060(2) -0.007(2) -0.005(2) -0.006(2) 
N1 0.063(2) 0.0449(12) 0.0367(11) -0.0013(9) 0.0185(11) 0.0019(10) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
O1 C12 1.205(3) . ? 
O2 C14 1.198(3) . ? 
O3 N1 1.392(2) . ? 
O3 C7 1.466(3) . ? 
O4 N1 1.207(3) . ? 
O5 N1 1.198(3) . ? 
C1 C5 1.524(3) . ? 
C1 C9 1.537(3) . ? 
C1 C2 1.567(3) . ? 
C1 H1 0.94(2) . ? 
C2 C3 1.516(3) . ? 
C2 C6 1.541(3) . ? 
C2 H2 0.90(2) . ? 
C3 C4 1.410(4) . ? 
C3 H3A 0.99(5) . ? 
C3 H3B 0.92(4) . ? 
C4 C5 1.385(4) . ? 
C4 H4 0.96(3) . ? 
C5 H5 0.79(4) . ? 
C6 C7 1.523(3) . ? 
C6 C10 1.537(3) . ? 
C6 H6 0.98(2) . ? 
C7 C8 1.540(3) . ? 
C7 H7 0.95(2) . ? 
C8 C9 1.533(3) . ? 
C8 H8B 0.97(2) . ? 
C8 H8A 0.93(2) . ? 
C9 C10 1.538(3) . ? 
C9 H9 0.98(3) . ? 
C10 C13 1.528(3) . ? 
C10 H10 0.94(2) . ? 
C11 C12 1.485(4) . ? 
C11 H11C 0.93(5) . ? 
C11 H11A 0.81(4) . ? 
C11 H11B 0.92(4) . ? 
C12 C13 1.535(3) . ? 
C13 C14 1.535(3) . ? 
C13 H13 0.94(2) . ? 
C14 C15 1.494(4) . ? 
C15 H15B 0.97(4) . ? 
C15 H15A 0.95(4) . ? 
C15 H15C 0.99(5) . ? 
 
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 O3 C7 113.9(2) . . ? 
C5 C1 C9 116.0(2) . . ? 
C5 C1 C2 104.1(2) . . ? 
C9 C1 C2 102.4(2) . . ? 
C5 C1 H1 113.3(13) . . ? 
C9 C1 H1 108.3(14) . . ? 
C2 C1 H1 112.1(14) . . ? 
C3 C2 C6 115.5(2) . . ? 
C3 C2 C1 105.2(2) . . ? 
C6 C2 C1 103.0(2) . . ? 
C3 C2 H2 112.1(12) . . ? 
C6 C2 H2 109.2(12) . . ? 
C1 C2 H2 111.4(13) . . ? 
C4 C3 C2 108.2(2) . . ? 
C4 C3 H3A 110.4(24) . . ? 
C2 C3 H3A 112.5(23) . . ? 
C4 C3 H3B 121.1(23) . . ? 
C2 C3 H3B 113.3(24) . . ? 
H3A C3 H3B 90.2(31) . . ? 
C5 C4 C3 113.3(2) . . ? 
C5 C4 H4 122.6(15) . . ? 
C3 C4 H4 124.1(15) . . ? 
C4 C5 C1 109.3(3) . . ? 
C4 C5 H5 129.4(28) . . ? 
C1 C5 H5 120.9(28) . . ? 
C7 C6 C10 103.9(2) . . ? 
C7 C6 C2 105.5(2) . . ? 
C10 C6 C2 100.9(2) . . ? 
C7 C6 H6 112.9(13) . . ? 
C10 C6 H6 117.4(13) . . ? 
C2 C6 H6 114.8(13) . . ? 
O3 C7 C6 106.0(2) . . ? 
O3 C7 C8 113.4(2) . . ? 
C6 C7 C8 104.0(2) . . ? 
O3 C7 H7 105.7(12) . . ? 
C6 C7 H7 114.4(12) . . ? 
C8 C7 H7 113.3(12) . . ? 
C9 C8 C7 102.6(2) . . ? 
C9 C8 H8B 111.8(13) . . ? 
C7 C8 H8B 111.5(14) . . ? 
C9 C8 H8A 111.1(13) . . ? 
C7 C8 H8A 111.4(13) . . ? 
H8B C8 H8A 108.4(19) . . ? 
C8 C9 C1 107.7(2) . . ? 
C8 C9 C10 102.8(2) . . ? 
C1 C9 C10 101.7(2) . . ? 
C8 C9 H9 113.0(13) . . ? 
C1 C9 H9 113.7(13) . . ? 
C10 C9 H9 116.7(14) . . ? 
C13 C10 C6 119.6(2) . . ? 
C13 C10 C9 115.9(2) . . ? 
C6 C10 C9 93.7(2) . . ? 
C13 C10 H10 107.8(12) . . ? 
C6 C10 H10 110.5(12) . . ? 
C9 C10 H10 108.6(12) . . ? 
C12 C11 H11C 109.9(24) . . ? 
C12 C11 H11A 113.7(24) . . ? 
H11C C11 H11A 108.7(33) . . ? 
C12 C11 H11B 111.9(23) . . ? 
H11C C11 H11B 100.8(31) . . ? 
H11A C11 H11B 111.1(32) . . ? 
O1 C12 C11 120.9(2) . . ? 
O1 C12 C13 120.9(2) . . ? 
C11 C12 C13 118.2(2) . . ? 
C10 C13 C12 110.7(2) . . ? 
C10 C13 C14 112.3(2) . . ? 
C12 C13 C14 107.1(2) . . ? 
C10 C13 H13 113.4(12) . . ? 
C12 C13 H13 105.1(12) . . ? 
C14 C13 H13 107.9(12) . . ? 
O2 C14 C15 121.8(3) . . ? 
O2 C14 C13 120.4(2) . . ? 
C15 C14 C13 117.7(3) . . ? 
C14 C15 H15B 107.2(19) . . ? 
C14 C15 H15A 108.6(20) . . ? 
H15B C15 H15A 112.8(29) . . ? 
C14 C15 H15C 110.2(23) . . ? 
H15B C15 H15C 109.5(33) . . ? 
H15A C15 H15C 108.5(31) . . ? 
O5 N1 O4 129.1(2) . . ? 
O5 N1 O3 112.9(2) . . ? 
O4 N1 O3 117.9(2) . . ? 
 
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 
 C5 C1 C2 C3 -0.7(2) . . . . ? 
 C9 C1 C2 C3 120.5(2) . . . . ? 
 C5 C1 C2 C6 -122.0(2) . . . . ? 
 C9 C1 C2 C6 -0.9(2) . . . . ? 
 C6 C2 C3 C4 113.8(2) . . . . ? 
 C1 C2 C3 C4 1.0(3) . . . . ? 
 C2 C3 C4 C5 -1.1(3) . . . . ? 
 C3 C4 C5 C1 0.6(3) . . . . ? 
 C9 C1 C5 C4 -111.6(2) . . . . ? 
 C2 C1 C5 C4 0.1(3) . . . . ? 
 C3 C2 C6 C7 174.9(2) . . . . ? 
 C1 C2 C6 C7 -71.1(2) . . . . ? 
 C3 C2 C6 C10 -77.3(2) . . . . ? 
 C1 C2 C6 C10 36.8(2) . . . . ? 
 N1 O3 C7 C6 170.1(2) . . . . ? 
 N1 O3 C7 C8 -76.4(2) . . . . ? 
 C10 C6 C7 O3 88.9(2) . . . . ? 
 C2 C6 C7 O3 -165.4(2) . . . . ? 
 C10 C6 C7 C8 -30.9(2) . . . . ? 
 C2 C6 C7 C8 74.8(2) . . . . ? 
 O3 C7 C8 C9 -118.6(2) . . . . ? 
 C6 C7 C8 C9 -3.9(2) . . . . ? 
 C7 C8 C9 C1 -69.5(2) . . . . ? 
 C7 C8 C9 C10 37.4(2) . . . . ? 
 C5 C1 C9 C8 -175.1(2) . . . . ? 
 C2 C1 C9 C8 72.3(2) . . . . ? 
 C5 C1 C9 C10 77.2(3) . . . . ? 
 C2 C1 C9 C10 -35.4(2) . . . . ? 
 C7 C6 C10 C13 -70.9(2) . . . . ? 
 C2 C6 C10 C13 -180.0(2) . . . . ? 
 C7 C6 C10 C9 51.9(2) . . . . ? 
 C2 C6 C10 C9 -57.3(2) . . . . ? 
 C8 C9 C10 C13 71.2(2) . . . . ? 
 C1 C9 C10 C13 -177.3(2) . . . . ? 
 C8 C9 C10 C6 -54.3(2) . . . . ? 
 C1 C9 C10 C6 57.1(2) . . . . ? 
 C6 C10 C13 C12 -171.7(2) . . . . ? 
 C9 C10 C13 C12 77.2(2) . . . . ? 
 C6 C10 C13 C14 -52.1(3) . . . . ? 
 C9 C10 C13 C14 -163.1(2) . . . . ? 
 O1 C12 C13 C10 12.1(3) . . . . ? 
 C11 C12 C13 C10 -167.1(2) . . . . ? 
 O1 C12 C13 C14 -110.6(3) . . . . ? 
 C11 C12 C13 C14 70.1(3) . . . . ? 
 C10 C13 C14 O2 -41.7(3) . . . . ? 
 C12 C13 C14 O2 80.0(3) . . . . ? 
 C10 C13 C14 C15 137.4(3) . . . . ? 
 C12 C13 C14 C15 -100.9(3) . . . . ? 
 C7 O3 N1 O5 -174.5(2) . . . . ? 
 C7 O3 N1 O4 5.8(3) . . . . ? 
 
_refine_diff_density_max    0.270 
_refine_diff_density_min   -0.188 
_refine_diff_density_rms    0.038