 
data_shelxl 
 
_audit_creation_method            'CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)'
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27 H32 N2 O8' 
_chemical_formula_weight          512.55 
 
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' 
 
_symmetry_cell_setting            monoclinic 
_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                    12.781(5) 
_cell_length_b                    14.374(5) 
_cell_length_c                    14.946(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.124(13) 
_cell_angle_gamma                 90.00 
_cell_volume                      2624.0(19) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     4492 
_cell_measurement_theta_min       6.90 
_cell_measurement_theta_max       68.49 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.19 
_exptl_crystal_size_mid           0.14 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.297 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1088 
_exptl_absorpt_coefficient_mu     0.797 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8634 
_exptl_absorpt_correction_T_max   0.9105 
_exptl_absorpt_process_details    'CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      1.54190 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'Rotating Anode'
_diffrn_radiation_monochromator   'Confocal'
_diffrn_detector                  'PILT'
_diffrn_measurement_device        'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_device_type   'Rigaku PILATUS conversion'
_diffrn_measurement_method        'profile data from ω-scans' 
_diffrn_detector_area_resol_mean  5.8140 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             17821 
_diffrn_reflns_av_R_equivalents   0.0156 
_diffrn_reflns_av_sigmaI/netI     0.0127 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          6.90 
_diffrn_reflns_theta_max          68.49 
_reflns_number_total              4756 
_reflns_number_gt                 4492 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)'
_computing_cell_refinement        'CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)'
_computing_data_reduction         'CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)'
_computing_structure_solution     'SHELXS (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL (Sheldrick, 2008)'
_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)+(0.0582P)²+0.6974P] 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_number_reflns          4756 
_refine_ls_number_parameters      341 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0367 
_refine_ls_R_factor_gt            0.0353 
_refine_ls_wR_factor_ref          0.0960 
_refine_ls_wR_factor_gt           0.0944 
_refine_ls_goodness_of_fit_ref    1.041 
_refine_ls_restrained_S_all       1.041 
_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 
C1 C 0.18366(8) 0.23395(7) 0.99988(7) 0.0151(2) Uani 1 1 d . . . 
C2 C 0.09043(8) 0.27682(7) 0.93745(7) 0.0161(2) Uani 1 1 d . . . 
H2 H 0.0831 0.3426 0.9343 0.019 Uiso 1 1 calc R . . 
C3 C 0.01151(8) 0.22042(7) 0.88205(7) 0.0153(2) Uani 1 1 d . . . 
C4 C 0.02603(8) 0.12137(7) 0.88869(7) 0.0150(2) Uani 1 1 d . . . 
C5 C 0.12448(8) 0.08662(7) 0.95363(7) 0.0147(2) Uani 1 1 d . . . 
N6 N 0.20287(7) 0.14453(6) 1.00916(6) 0.01535(19) Uani 1 1 d . . . 
C7 C 0.26749(8) 0.29858(7) 1.06108(7) 0.0162(2) Uani 1 1 d . . . 
O8 O 0.27007(6) 0.38068(5) 1.04603(5) 0.02271(18) Uani 1 1 d . . . 
O9 O 0.33716(6) 0.25491(5) 1.13268(5) 0.02107(18) Uani 1 1 d . . . 
C10 C 0.41760(9) 0.31433(8) 1.19493(8) 0.0257(3) Uani 1 1 d . . . 
H10A H 0.4657 0.3408 1.1612 0.039 Uiso 1 1 calc R . . 
H10B H 0.4612 0.2778 1.2483 0.039 Uiso 1 1 calc R . . 
H10C H 0.3804 0.3647 1.2176 0.039 Uiso 1 1 calc R . . 
O11 O -0.08209(6) 0.24939(5) 0.82040(5) 0.01756(17) Uani 1 1 d . . . 
C12 C -0.10728(8) 0.34743(7) 0.82008(7) 0.0168(2) Uani 1 1 d . . . 
H12A H -0.0550 0.3837 0.7966 0.020 Uiso 1 1 calc R . . 
H12B H -0.1012 0.3685 0.8845 0.020 Uiso 1 1 calc R . . 
C13 C -0.22270(8) 0.36255(7) 0.75736(7) 0.0190(2) Uani 1 1 d . . . 
H13 H -0.2270 0.3415 0.6926 0.023 Uiso 1 1 calc R . . 
C14 C -0.30467(9) 0.30679(9) 0.79193(9) 0.0308(3) Uani 1 1 d . . . 
H14A H -0.2894 0.2402 0.7891 0.046 Uiso 1 1 calc R . . 
H14B H -0.3791 0.3200 0.7522 0.046 Uiso 1 1 calc R . . 
H14C H -0.2982 0.3243 0.8567 0.046 Uiso 1 1 calc R . . 
C15 C -0.24741(9) 0.46675(8) 0.75487(8) 0.0240(2) Uani 1 1 d . . . 
H15A H -0.2445 0.4880 0.8179 0.036 Uiso 1 1 calc R . . 
H15B H -0.3206 0.4784 0.7120 0.036 Uiso 1 1 calc R . . 
H15C H -0.1930 0.5006 0.7331 0.036 Uiso 1 1 calc R . . 
C16 C -0.05270(8) 0.06014(7) 0.83619(7) 0.0157(2) Uani 1 1 d . . . 
H16 H -0.1177 0.0837 0.7932 0.019 Uiso 1 1 calc R . . 
C17 C -0.03648(8) -0.03535(7) 0.84646(7) 0.0156(2) Uani 1 1 d . . . 
C18 C 0.06217(8) -0.07138(7) 0.90999(7) 0.0149(2) Uani 1 1 d . . . 
C19 C 0.14198(8) -0.00981(7) 0.96343(7) 0.0155(2) Uani 1 1 d . . . 
C20 C -0.11576(8) -0.10180(7) 0.79525(7) 0.0160(2) Uani 1 1 d . . . 
C21 C -0.09309(8) -0.19468(7) 0.80719(7) 0.0174(2) Uani 1 1 d . . . 
H21 H -0.1434 -0.2399 0.7732 0.021 Uiso 1 1 calc R . . 
C22 C 0.00768(8) -0.22143(7) 0.87175(7) 0.0166(2) Uani 1 1 d . . . 
N23 N 0.08305(7) -0.16512(6) 0.92197(6) 0.01635(19) Uani 1 1 d . . . 
O24 O -0.20805(6) -0.06438(5) 0.73821(5) 0.01958(17) Uani 1 1 d . . . 
C25 C -0.29060(8) -0.12745(8) 0.68388(7) 0.0204(2) Uani 1 1 d . . . 
H25A H -0.3074 -0.1753 0.7252 0.024 Uiso 1 1 calc R . . 
H25B H -0.2636 -0.1592 0.6362 0.024 Uiso 1 1 calc R . . 
C26 C -0.39216(9) -0.07211(8) 0.63690(8) 0.0276(3) Uani 1 1 d . . . 
H26 H -0.3721 -0.0202 0.6005 0.033 Uiso 1 1 calc R . . 
C27 C -0.44054(11) -0.03075(10) 0.71025(12) 0.0445(4) Uani 1 1 d . . . 
H27A H -0.4492 -0.0799 0.7529 0.067 Uiso 1 1 calc R . . 
H27B H -0.5121 -0.0032 0.6790 0.067 Uiso 1 1 calc R . . 
H27C H -0.3913 0.0174 0.7459 0.067 Uiso 1 1 calc R . . 
C28 C -0.47497(10) -0.13535(10) 0.56934(9) 0.0325(3) Uani 1 1 d . . . 
H28A H -0.4425 -0.1605 0.5227 0.049 Uiso 1 1 calc R . . 
H28B H -0.5406 -0.0994 0.5377 0.049 Uiso 1 1 calc R . . 
H28C H -0.4949 -0.1867 0.6043 0.049 Uiso 1 1 calc R . . 
C29 C 0.02811(9) -0.32469(8) 0.88499(7) 0.0198(2) Uani 1 1 d . . . 
O30 O -0.04125(7) -0.38192(6) 0.85256(7) 0.0350(2) Uani 1 1 d . . . 
O31 O 0.12956(7) -0.34461(5) 0.93627(6) 0.02366(18) Uani 1 1 d . . . 
C32 C 0.15353(11) -0.44270(8) 0.95089(8) 0.0277(3) Uani 1 1 d . . . 
H32A H 0.1035 -0.4707 0.9819 0.042 Uiso 1 1 calc R . . 
H32B H 0.2292 -0.4507 0.9904 0.042 Uiso 1 1 calc R . . 
H32C H 0.1442 -0.4732 0.8904 0.042 Uiso 1 1 calc R . . 
C33 C 0.24393(8) -0.04787(7) 1.03150(7) 0.0174(2) Uani 1 1 d . . . 
H33A H 0.2748 -0.0023 1.0821 0.021 Uiso 1 1 calc R . . 
H33B H 0.2275 -0.1061 1.0600 0.021 Uiso 1 1 calc R . . 
O34 O 0.32128(6) -0.06577(5) 0.97879(5) 0.02053(18) Uani 1 1 d . . . 
C35 C 0.41606(9) -0.10498(8) 1.02739(8) 0.0235(2) Uani 1 1 d . . . 
O36 O 0.43850(7) -0.12311(7) 1.10942(6) 0.0364(2) Uani 1 1 d . . . 
C37 C 0.48813(10) -0.12401(10) 0.96627(9) 0.0336(3) Uani 1 1 d . . . 
H37A H 0.5648 -0.1261 1.0049 0.050 Uiso 1 1 calc R . . 
H37B H 0.4788 -0.0745 0.9195 0.050 Uiso 1 1 calc R . . 
H37C H 0.4679 -0.1839 0.9345 0.050 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 N6 1.3083(14) . ? 
C1 C2 1.4197(14) . ? 
C1 C7 1.5068(14) . ? 
C2 C3 1.3669(15) . ? 
C3 O11 1.3434(13) . ? 
C3 C4 1.4353(15) . ? 
C4 C16 1.3921(15) . ? 
C4 C5 1.4338(15) . ? 
C5 N6 1.3769(14) . ? 
C5 C19 1.4048(15) . ? 
C7 O8 1.2036(14) . ? 
C7 O9 1.3307(13) . ? 
O9 C10 1.4453(13) . ? 
O11 C12 1.4452(13) . ? 
C12 C13 1.5126(15) . ? 
C13 C14 1.5250(16) . ? 
C13 C15 1.5289(15) . ? 
C16 C17 1.3898(15) . ? 
C17 C18 1.4334(15) . ? 
C17 C20 1.4381(15) . ? 
C18 N23 1.3750(14) . ? 
C18 C19 1.4078(15) . ? 
C19 C33 1.5006(14) . ? 
C20 O24 1.3473(13) . ? 
C20 C21 1.3667(16) . ? 
C21 C22 1.4163(15) . ? 
C22 N23 1.3117(14) . ? 
C22 C29 1.5099(15) . ? 
O24 C25 1.4456(13) . ? 
C25 C26 1.5080(16) . ? 
C26 C28 1.5286(16) . ? 
C26 C27 1.529(2) . ? 
C29 O30 1.2019(15) . ? 
C29 O31 1.3287(14) . ? 
O31 C32 1.4457(14) . ? 
C33 O34 1.4570(13) . ? 
O34 C35 1.3397(14) . ? 
C35 O36 1.2026(16) . ? 
C35 C37 1.5011(17) . ? 
 
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 
N6 C1 C2 126.24(9) . . ? 
N6 C1 C7 117.62(9) . . ? 
C2 C1 C7 116.14(9) . . ? 
C3 C2 C1 117.87(10) . . ? 
O11 C3 C2 125.52(10) . . ? 
O11 C3 C4 115.20(9) . . ? 
C2 C3 C4 119.28(9) . . ? 
C16 C4 C5 120.40(10) . . ? 
C16 C4 C3 122.06(9) . . ? 
C5 C4 C3 117.52(9) . . ? 
N6 C5 C19 117.93(9) . . ? 
N6 C5 C4 122.36(10) . . ? 
C19 C5 C4 119.69(9) . . ? 
C1 N6 C5 116.71(9) . . ? 
O8 C7 O9 124.34(9) . . ? 
O8 C7 C1 123.00(9) . . ? 
O9 C7 C1 112.66(9) . . ? 
C7 O9 C10 114.81(9) . . ? 
C3 O11 C12 117.20(8) . . ? 
O11 C12 C13 108.53(8) . . ? 
C12 C13 C14 110.89(9) . . ? 
C12 C13 C15 108.22(9) . . ? 
C14 C13 C15 111.44(10) . . ? 
C17 C16 C4 120.17(9) . . ? 
C16 C17 C18 120.23(9) . . ? 
C16 C17 C20 122.56(10) . . ? 
C18 C17 C20 117.20(10) . . ? 
N23 C18 C19 117.49(9) . . ? 
N23 C18 C17 122.65(9) . . ? 
C19 C18 C17 119.86(10) . . ? 
C5 C19 C18 119.64(9) . . ? 
C5 C19 C33 120.67(9) . . ? 
C18 C19 C33 119.67(9) . . ? 
O24 C20 C21 125.81(9) . . ? 
O24 C20 C17 114.84(9) . . ? 
C21 C20 C17 119.35(10) . . ? 
C20 C21 C22 118.00(9) . . ? 
N23 C22 C21 126.13(10) . . ? 
N23 C22 C29 117.52(10) . . ? 
C21 C22 C29 116.33(9) . . ? 
C22 N23 C18 116.64(9) . . ? 
C20 O24 C25 117.60(8) . . ? 
O24 C25 C26 108.46(9) . . ? 
C25 C26 C28 109.12(10) . . ? 
C25 C26 C27 110.23(10) . . ? 
C28 C26 C27 110.94(10) . . ? 
O30 C29 O31 124.32(10) . . ? 
O30 C29 C22 122.78(10) . . ? 
O31 C29 C22 112.90(9) . . ? 
C29 O31 C32 115.14(9) . . ? 
O34 C33 C19 106.84(8) . . ? 
C35 O34 C33 115.49(9) . . ? 
O36 C35 O34 123.37(11) . . ? 
O36 C35 C37 125.17(11) . . ? 
O34 C35 C37 111.45(10) . . ? 
 
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 
N6 C1 C2 C3 0.98(15) . . . . ? 
C7 C1 C2 C3 -178.76(9) . . . . ? 
C1 C2 C3 O11 179.02(9) . . . . ? 
C1 C2 C3 C4 -0.32(14) . . . . ? 
O11 C3 C4 C16 -1.29(14) . . . . ? 
C2 C3 C4 C16 178.12(9) . . . . ? 
O11 C3 C4 C5 -179.87(8) . . . . ? 
C2 C3 C4 C5 -0.46(14) . . . . ? 
C16 C4 C5 N6 -177.85(9) . . . . ? 
C3 C4 C5 N6 0.75(14) . . . . ? 
C16 C4 C5 C19 0.73(14) . . . . ? 
C3 C4 C5 C19 179.33(9) . . . . ? 
C2 C1 N6 C5 -0.70(15) . . . . ? 
C7 C1 N6 C5 179.03(8) . . . . ? 
C19 C5 N6 C1 -178.79(9) . . . . ? 
C4 C5 N6 C1 -0.19(14) . . . . ? 
N6 C1 C7 O8 164.47(10) . . . . ? 
C2 C1 C7 O8 -15.78(14) . . . . ? 
N6 C1 C7 O9 -15.60(13) . . . . ? 
C2 C1 C7 O9 164.16(9) . . . . ? 
O8 C7 O9 C10 1.43(15) . . . . ? 
C1 C7 O9 C10 -178.50(9) . . . . ? 
C2 C3 O11 C12 -7.40(14) . . . . ? 
C4 C3 O11 C12 171.97(8) . . . . ? 
C3 O11 C12 C13 -171.23(8) . . . . ? 
O11 C12 C13 C14 59.30(11) . . . . ? 
O11 C12 C13 C15 -178.19(8) . . . . ? 
C5 C4 C16 C17 0.09(14) . . . . ? 
C3 C4 C16 C17 -178.44(9) . . . . ? 
C4 C16 C17 C18 -1.05(15) . . . . ? 
C4 C16 C17 C20 178.94(9) . . . . ? 
C16 C17 C18 N23 -179.14(9) . . . . ? 
C20 C17 C18 N23 0.87(14) . . . . ? 
C16 C17 C18 C19 1.19(14) . . . . ? 
C20 C17 C18 C19 -178.80(8) . . . . ? 
N6 C5 C19 C18 178.06(8) . . . . ? 
C4 C5 C19 C18 -0.58(14) . . . . ? 
N6 C5 C19 C33 -0.85(14) . . . . ? 
C4 C5 C19 C33 -179.49(8) . . . . ? 
N23 C18 C19 C5 179.95(9) . . . . ? 
C17 C18 C19 C5 -0.36(14) . . . . ? 
N23 C18 C19 C33 -1.12(13) . . . . ? 
C17 C18 C19 C33 178.56(8) . . . . ? 
C16 C17 C20 O24 -1.49(14) . . . . ? 
C18 C17 C20 O24 178.50(8) . . . . ? 
C16 C17 C20 C21 178.38(9) . . . . ? 
C18 C17 C20 C21 -1.64(14) . . . . ? 
O24 C20 C21 C22 -178.80(9) . . . . ? 
C17 C20 C21 C22 1.35(14) . . . . ? 
C20 C21 C22 N23 -0.26(16) . . . . ? 
C20 C21 C22 C29 178.25(9) . . . . ? 
C21 C22 N23 C18 -0.52(15) . . . . ? 
C29 C22 N23 C18 -179.01(8) . . . . ? 
C19 C18 N23 C22 179.86(8) . . . . ? 
C17 C18 N23 C22 0.18(14) . . . . ? 
C21 C20 O24 C25 -0.55(14) . . . . ? 
C17 C20 O24 C25 179.31(8) . . . . ? 
C20 O24 C25 C26 171.66(9) . . . . ? 
O24 C25 C26 C28 172.76(9) . . . . ? 
O24 C25 C26 C27 -65.17(12) . . . . ? 
N23 C22 C29 O30 169.50(10) . . . . ? 
C21 C22 C29 O30 -9.14(15) . . . . ? 
N23 C22 C29 O31 -10.06(13) . . . . ? 
C21 C22 C29 O31 171.30(9) . . . . ? 
O30 C29 O31 C32 0.60(16) . . . . ? 
C22 C29 O31 C32 -179.85(9) . . . . ? 
C5 C19 C33 O34 -95.75(11) . . . . ? 
C18 C19 C33 O34 85.33(11) . . . . ? 
C19 C33 O34 C35 -176.60(9) . . . . ? 
C33 O34 C35 O36 -1.43(16) . . . . ? 
C33 O34 C35 C37 177.76(9) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              68.49 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    0.229 
_refine_diff_density_min   -0.320 
_refine_diff_density_rms    0.048 
