 
data_01src831
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C42 H48 O8' 
_chemical_formula_weight          680.80 
 
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' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    11.7592(4) 
_cell_length_b                    25.9714(9) 
_cell_length_c                    12.6411(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.581(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3835.2(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     17459 
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       25.35
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.07 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.179 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1456 
_exptl_absorpt_coefficient_mu     0.081 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9920 
_exptl_absorpt_correction_T_max   0.9944 
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD'
_diffrn_measurement_method        'Φ & ω scans'
_diffrn_detector_area_resol_mean  9.091 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             22870 
_diffrn_reflns_av_R_equivalents   0.0911 
_diffrn_reflns_av_sigmaI/netI     0.1302 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          2.96 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              6703 
_reflns_number_gt                 3374 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO & COLLECT'
_computing_data_reduction         'DENZO & COLLECT'
_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)+(0.0851P)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        0.0035(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          6703 
_refine_ls_number_parameters      454 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1671 
_refine_ls_R_factor_gt            0.0726 
_refine_ls_wR_factor_ref          0.1925 
_refine_ls_wR_factor_gt           0.1599 
_refine_ls_goodness_of_fit_ref    1.063 
_refine_ls_restrained_S_all       1.063 
_refine_ls_shift/su_max           0.232 
_refine_ls_shift/su_mean          0.013 
 
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 
C1 C 0.7951(3) 0.30352(13) 0.6772(3) 0.0355(9) Uani 1 1 d . . . 
H1A H 0.7484 0.3052 0.6070 0.043 Uiso 1 1 calc R . . 
H1B H 0.8765 0.3083 0.6663 0.043 Uiso 1 1 calc R . . 
C2 C 0.7588(3) 0.34487(14) 0.7484(3) 0.0392(10) Uani 1 1 d . . . 
H2A H 0.7728 0.3787 0.7162 0.047 Uiso 1 1 calc R . . 
H2B H 0.8076 0.3429 0.8175 0.047 Uiso 1 1 calc R . . 
C3 C 0.6345(3) 0.34235(15) 0.7691(3) 0.0465(11) Uani 1 1 d . . . 
H3A H 0.6180 0.3708 0.8160 0.070 Uiso 1 1 calc R . . 
H3B H 0.6200 0.3095 0.8033 0.070 Uiso 1 1 calc R . . 
H3C H 0.5851 0.3451 0.7014 0.070 Uiso 1 1 calc R . . 
C04 C 0.5659(3) 0.20193(14) 0.8085(3) 0.0347(9) Uani 1 1 d . . . 
H04A H 0.5321 0.2224 0.7467 0.042 Uiso 1 1 calc R . . 
H04B H 0.6272 0.2229 0.8477 0.042 Uiso 1 1 calc R . . 
C5 C 0.4749(3) 0.19173(15) 0.8804(3) 0.0388(10) Uani 1 1 d . . . 
H5A H 0.5080 0.1718 0.9433 0.047 Uiso 1 1 calc R . . 
H5B H 0.4127 0.1710 0.8419 0.047 Uiso 1 1 calc R . . 
C6 C 0.4263(4) 0.24214(15) 0.9167(3) 0.0461(11) Uani 1 1 d . . . 
H6A H 0.3671 0.2349 0.9633 0.069 Uiso 1 1 calc R . . 
H6B H 0.3927 0.2616 0.8544 0.069 Uiso 1 1 calc R . . 
H6C H 0.4877 0.2624 0.9557 0.069 Uiso 1 1 calc R . . 
C7 C 0.8181(4) 0.19933(16) 1.0168(3) 0.0533(12) Uani 1 1 d . . . 
H7A H 0.8652 0.1875 1.0823 0.064 Uiso 1 1 calc R . . 
H7B H 0.7383 0.1881 1.0211 0.064 Uiso 1 1 calc R . . 
C8 C 0.8215(4) 0.25588(16) 1.0124(3) 0.0519(12) Uani 1 1 d . . . 
H8A H 0.7805 0.2675 0.9437 0.062 Uiso 1 1 calc R . . 
H8B H 0.9021 0.2672 1.0149 0.062 Uiso 1 1 calc R . . 
C9 C 0.7674(4) 0.28157(16) 1.1037(3) 0.0487(11) Uani 1 1 d . . . 
H9A H 0.7727 0.3191 1.0971 0.073 Uiso 1 1 calc R . . 
H9B H 0.8082 0.2706 1.1719 0.073 Uiso 1 1 calc R . . 
H9C H 0.6868 0.2714 1.1004 0.073 Uiso 1 1 calc R . . 
C10 C 0.6181(4) 0.05782(16) 1.0824(3) 0.0568(12) Uani 1 1 d . . . 
H10A H 0.6841 0.0399 1.1221 0.068 Uiso 1 1 calc R . . 
H10B H 0.5647 0.0315 1.0489 0.068 Uiso 1 1 calc R . . 
C11 C 0.5581(5) 0.09098(19) 1.1577(4) 0.0689(15) Uani 1 1 d . . . 
H11A H 0.4956 0.1104 1.1163 0.083 Uiso 1 1 calc R . . 
H11B H 0.5233 0.0685 1.2084 0.083 Uiso 1 1 calc R . . 
C12 C 0.6380(6) 0.1284(2) 1.2192(4) 0.097(2) Uani 1 1 d . . . 
H12A H 0.5953 0.1490 1.2663 0.146 Uiso 1 1 calc R . . 
H12B H 0.6719 0.1511 1.1695 0.146 Uiso 1 1 calc R . . 
H12C H 0.6989 0.1094 1.2620 0.146 Uiso 1 1 calc R . . 
C13 C 0.9715(4) 0.09361(15) 0.5043(3) 0.0354(9) Uani 1 1 d . . . 
C14 C 0.9194(3) 0.13359(13) 0.5667(3) 0.0312(9) Uani 1 1 d . . . 
C15 C 0.9841(3) 0.15857(13) 0.6506(3) 0.0300(9) Uani 1 1 d . . . 
H15 H 1.0609 0.1480 0.6707 0.036 Uiso 1 1 calc R . . 
C16 C 0.9387(3) 0.19862(13) 0.7054(3) 0.0260(8) Uani 1 1 d . . . 
C17 C 0.8258(3) 0.21300(13) 0.6745(3) 0.0278(9) Uani 1 1 d . . . 
C18 C 0.7571(3) 0.18702(13) 0.5934(3) 0.0260(8) Uani 1 1 d . . . 
C19 C 0.8058(3) 0.14752(13) 0.5408(3) 0.0296(9) Uani 1 1 d . . . 
H19 H 0.7605 0.1295 0.4857 0.036 Uiso 1 1 calc R . . 
C20 C 0.4318(4) 0.08517(16) 0.5117(3) 0.0464(11) Uani 1 1 d . . . 
H20 H 0.3857 0.0699 0.4535 0.056 Uiso 1 1 calc R . . 
C21 C 0.4378(3) 0.06360(15) 0.6108(4) 0.0446(11) Uani 1 1 d . . . 
H21 H 0.3989 0.0321 0.6199 0.053 Uiso 1 1 calc R . . 
C22 C 0.4996(3) 0.08667(14) 0.6988(3) 0.0348(9) Uani 1 1 d . . . 
C23 C 0.5539(3) 0.13332(13) 0.6832(3) 0.0282(8) Uani 1 1 d . . . 
C24 C 0.5561(3) 0.15442(14) 0.5822(3) 0.0306(9) Uani 1 1 d . . . 
C25 C 0.4937(3) 0.12967(15) 0.4966(3) 0.0395(10) Uani 1 1 d . . . 
H25 H 0.4935 0.1434 0.4269 0.047 Uiso 1 1 calc R . . 
C26 C 0.8778(4) -0.01131(13) 0.6886(3) 0.0340(9) Uani 1 1 d . . . 
C27 C 0.8196(3) 0.01464(13) 0.7712(3) 0.0317(9) Uani 1 1 d . . . 
C28 C 0.8819(3) 0.03346(13) 0.8627(3) 0.0347(9) Uani 1 1 d . . . 
H28 H 0.9627 0.0293 0.8718 0.042 Uiso 1 1 calc R . . 
C29 C 0.8295(3) 0.05828(13) 0.9416(3) 0.0322(9) Uani 1 1 d . . . 
C30 C 0.7116(4) 0.06430(13) 0.9254(3) 0.0336(9) Uani 1 1 d . . . 
C31 C 0.6456(3) 0.04754(13) 0.8322(3) 0.0344(9) Uani 1 1 d . . . 
C32 C 0.7020(3) 0.02226(13) 0.7567(3) 0.0340(9) Uani 1 1 d . . . 
H32 H 0.6591 0.0099 0.6936 0.041 Uiso 1 1 calc R . . 
C33 C 1.1901(4) 0.11988(15) 0.9527(3) 0.0417(10) Uani 1 1 d . . . 
H33 H 1.2669 0.1078 0.9602 0.050 Uiso 1 1 calc R . . 
C34 C 1.1100(4) 0.09544(15) 1.0049(3) 0.0401(10) Uani 1 1 d . . . 
H34 H 1.1315 0.0660 1.0470 0.048 Uiso 1 1 calc R . . 
C35 C 0.9974(3) 0.11298(14) 0.9975(3) 0.0349(10) Uani 1 1 d . . . 
C36 C 0.9706(3) 0.15778(13) 0.9386(3) 0.0299(9) Uani 1 1 d . . . 
C37 C 1.0490(3) 0.18160(13) 0.8806(3) 0.0291(9) Uani 1 1 d . . . 
C38 C 1.1597(3) 0.16249(15) 0.8883(3) 0.0392(10) Uani 1 1 d . . . 
H38 H 1.2149 0.1784 0.8497 0.047 Uiso 1 1 calc R . . 
C39 C 0.6320(3) 0.20004(14) 0.5645(3) 0.0326(9) Uani 1 1 d . . . 
H39A H 0.6192 0.2106 0.4888 0.039 Uiso 1 1 calc R . . 
H39B H 0.6113 0.2294 0.6085 0.039 Uiso 1 1 calc R . . 
C40 C 0.5199(3) 0.06091(14) 0.8065(3) 0.0382(10) Uani 1 1 d . . . 
H40A H 0.4733 0.0292 0.8063 0.046 Uiso 1 1 calc R . . 
H40B H 0.4962 0.0843 0.8618 0.046 Uiso 1 1 calc R . . 
C41 C 0.9038(3) 0.08136(14) 1.0367(3) 0.0379(10) Uani 1 1 d . . . 
H41A H 0.8564 0.1033 1.0783 0.046 Uiso 1 1 calc R . . 
H41B H 0.9375 0.0535 1.0836 0.046 Uiso 1 1 calc R . . 
C42 C 1.0094(3) 0.22273(13) 0.8003(3) 0.0309(9) Uani 1 1 d . . . 
H42A H 1.0766 0.2404 0.7766 0.037 Uiso 1 1 calc R . . 
H42B H 0.9629 0.2486 0.8336 0.037 Uiso 1 1 calc R . . 
O1 O 0.77986(19) 0.25391(8) 0.72672(17) 0.0297(6) Uani 1 1 d . . . 
O2 O 0.61582(19) 0.15609(9) 0.77041(18) 0.0309(6) Uani 1 1 d . . . 
O3 O 0.6572(2) 0.09063(9) 1.00138(19) 0.0399(7) Uani 1 1 d . . . 
O4 O 0.8593(2) 0.17541(9) 0.92630(18) 0.0354(6) Uani 1 1 d . . . 
O5 O 0.9118(2) 0.07286(11) 0.4262(2) 0.0556(8) Uani 1 1 d . . . 
O6 O 1.0764(3) 0.08328(11) 0.5302(2) 0.0523(8) Uani 1 1 d . . . 
H6 H 1.0970 0.0602 0.4899 0.078 Uiso 1 1 calc R . . 
O7 O 0.8204(2) -0.02636(10) 0.6035(2) 0.0450(7) Uani 1 1 d . . . 
O8 O 0.9852(2) -0.01780(11) 0.7079(2) 0.0501(8) Uani 1 1 d . . . 
H8 H 1.0080 -0.0369 0.6611 0.075 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 
C1 O1 1.452(4) . ? 
C1 C2 1.494(5) . ? 
C2 C3 1.516(5) . ? 
C04 O2 1.435(4) . ? 
C04 C5 1.505(5) . ? 
C5 C6 1.520(5) . ? 
C7 O4 1.434(5) . ? 
C7 C8 1.470(6) . ? 
C8 C9 1.532(6) . ? 
C10 O3 1.447(5) . ? 
C10 C11 1.517(6) . ? 
C11 C12 1.505(7) . ? 
C13 O5 1.264(4) . ? 
C13 O6 1.269(4) . ? 
C13 C14 1.479(5) . ? 
C14 C15 1.393(5) . ? 
C14 C19 1.385(5) . ? 
C15 C16 1.390(5) . ? 
C16 C17 1.391(5) . ? 
C16 C42 1.516(5) . ? 
C17 O1 1.392(4) . ? 
C17 C18 1.403(5) . ? 
C18 C19 1.383(5) . ? 
C18 C39 1.512(5) . ? 
C20 C21 1.367(6) . ? 
C20 C25 1.391(6) . ? 
C21 C22 1.393(5) . ? 
C22 C23 1.394(5) . ? 
C22 C40 1.511(5) . ? 
C23 O2 1.382(4) . ? 
C23 C24 1.393(5) . ? 
C24 C25 1.393(5) . ? 
C24 C39 1.516(5) . ? 
C26 O7 1.264(4) . ? 
C26 O8 1.269(4) . ? 
C26 C27 1.475(5) . ? 
C27 C28 1.386(5) . ? 
C27 C32 1.388(5) . ? 
C28 C29 1.389(5) . ? 
C29 C30 1.388(5) . ? 
C29 C41 1.525(5) . ? 
C30 O3 1.393(4) . ? 
C30 C31 1.404(5) . ? 
C31 C32 1.388(5) . ? 
C31 C40 1.516(5) . ? 
C33 C34 1.367(6) . ? 
C33 C38 1.396(5) . ? 
C34 C35 1.393(5) . ? 
C35 C36 1.398(5) . ? 
C35 C41 1.502(5) . ? 
C36 O4 1.378(4) . ? 
C36 C37 1.387(5) . ? 
C37 C38 1.386(5) . ? 
C37 C42 1.509(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 
O1 C1 C2 108.7(3) . . ? 
C1 C2 C3 114.9(3) . . ? 
O2 C04 C5 113.8(3) . . ? 
C04 C5 C6 110.4(3) . . ? 
O4 C7 C8 112.9(3) . . ? 
C7 C8 C9 113.0(4) . . ? 
O3 C10 C11 108.6(3) . . ? 
C12 C11 C10 112.5(4) . . ? 
O5 C13 O6 123.2(3) . . ? 
O5 C13 C14 119.3(4) . . ? 
O6 C13 C14 117.5(3) . . ? 
C15 C14 C19 119.1(3) . . ? 
C15 C14 C13 120.6(3) . . ? 
C19 C14 C13 120.3(3) . . ? 
C14 C15 C16 121.3(3) . . ? 
C15 C16 C17 118.1(3) . . ? 
C15 C16 C42 119.8(3) . . ? 
C17 C16 C42 122.0(3) . . ? 
O1 C17 C16 118.8(3) . . ? 
O1 C17 C18 119.4(3) . . ? 
C16 C17 C18 121.8(3) . . ? 
C19 C18 C17 118.2(3) . . ? 
C19 C18 C39 119.7(3) . . ? 
C17 C18 C39 122.1(3) . . ? 
C14 C19 C18 121.4(3) . . ? 
C21 C20 C25 119.6(4) . . ? 
C20 C21 C22 121.5(4) . . ? 
C21 C22 C23 117.8(4) . . ? 
C21 C22 C40 122.9(3) . . ? 
C23 C22 C40 119.0(3) . . ? 
O2 C23 C24 120.0(3) . . ? 
O2 C23 C22 117.8(3) . . ? 
C24 C23 C22 121.9(3) . . ? 
C25 C24 C23 117.9(3) . . ? 
C25 C24 C39 120.9(3) . . ? 
C23 C24 C39 121.0(3) . . ? 
C24 C25 C20 120.9(4) . . ? 
O7 C26 O8 123.0(3) . . ? 
O7 C26 C27 119.8(3) . . ? 
O8 C26 C27 117.2(3) . . ? 
C28 C27 C32 118.9(3) . . ? 
C28 C27 C26 120.5(3) . . ? 
C32 C27 C26 120.5(3) . . ? 
C27 C28 C29 121.8(4) . . ? 
C30 C29 C28 117.7(3) . . ? 
C30 C29 C41 123.0(3) . . ? 
C28 C29 C41 119.1(3) . . ? 
O3 C30 C29 118.9(3) . . ? 
O3 C30 C31 118.6(3) . . ? 
C29 C30 C31 122.4(3) . . ? 
C32 C31 C30 117.5(3) . . ? 
C32 C31 C40 119.5(3) . . ? 
C30 C31 C40 122.7(3) . . ? 
C31 C32 C27 121.6(3) . . ? 
C34 C33 C38 120.3(4) . . ? 
C33 C34 C35 121.2(4) . . ? 
C36 C35 C34 117.6(4) . . ? 
C36 C35 C41 120.1(3) . . ? 
C34 C35 C41 121.7(3) . . ? 
O4 C36 C35 119.3(3) . . ? 
O4 C36 C37 118.2(3) . . ? 
C35 C36 C37 121.9(3) . . ? 
C38 C37 C36 118.6(3) . . ? 
C38 C37 C42 121.0(3) . . ? 
C36 C37 C42 119.9(3) . . ? 
C33 C38 C37 120.0(4) . . ? 
C18 C39 C24 111.3(3) . . ? 
C22 C40 C31 110.1(3) . . ? 
C35 C41 C29 109.3(3) . . ? 
C37 C42 C16 109.8(3) . . ? 
C17 O1 C1 113.5(2) . . ? 
C23 O2 C04 115.1(3) . . ? 
C30 O3 C10 114.0(3) . . ? 
C36 O4 C7 117.2(3) . . ? 
 
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 
O6 H6 O7  0.84 1.84 2.643(4) 160.4 3_756 
O8 H8 O5  0.84 1.79 2.619(4) 167.0 3_756 
 
_diffrn_measured_fraction_theta_max    0.990 
_diffrn_reflns_theta_full              25.02 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    1.226 
_refine_diff_density_min   -0.284 
_refine_diff_density_rms    0.061 
