data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Prof. R. C. F. Jones
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C32 H40 N2 O8'
_chemical_formula_weight          580.66
_chemical_absolute_configuration  unk
 
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'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    C2
_symmetry_space_group_name_hall    'C 2y'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 
_cell_length_a                    19.403(2)
_cell_length_b                    8.9915(11)
_cell_length_c                    17.855(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  93.313(4)
_cell_angle_gamma                 90.00
_cell_volume                      3109.8(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     2534
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.240
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1240
_exptl_absorpt_coefficient_mu     0.089
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9755
_exptl_absorpt_correction_T_max   0.9894
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             9511
_diffrn_reflns_av_R_equivalents   0.1615
_diffrn_reflns_av_sigmaI/netI     0.1887
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.02
_diffrn_reflns_theta_max          25.02
_reflns_number_total              4596
_reflns_number_gt                 2499
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_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)+(0.1542P)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     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0055(16)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4596
_refine_ls_number_parameters      384
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1777
_refine_ls_R_factor_gt            0.0942
_refine_ls_wR_factor_ref          0.2782
_refine_ls_wR_factor_gt           0.2282
_refine_ls_goodness_of_fit_ref    0.980
_refine_ls_restrained_S_all       0.980
_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
O8 O 0.4402(3) 0.8727(6) 0.1991(3) 0.0447(14) Uani 1 1 d . . .
O6 O 0.6123(3) 1.0904(8) 0.0944(3) 0.0571(17) Uani 1 1 d . . .
O7 O 0.4916(3) 1.0966(7) 0.1921(3) 0.0509(15) Uani 1 1 d . . .
O1 O 0.8110(3) 0.7404(7) 0.2690(4) 0.0620(18) Uani 1 1 d . . .
O5 O 0.6406(3) 1.2299(7) 0.1942(3) 0.0460(14) Uani 1 1 d . . .
N1 N 0.7328(3) 0.9710(7) 0.3773(3) 0.0396(17) Uani 1 1 d . . .
N2 N 0.6372(3) 0.9969(7) 0.2910(3) 0.0379(16) Uani 1 1 d . . .
O2 O 0.8664(3) 0.9620(7) 0.2708(3) 0.0559(16) Uani 1 1 d . . .
C30 C 0.4952(4) 0.9644(12) 0.1952(4) 0.044(2) Uani 1 1 d . . .
O4 O 0.6643(3) 0.7496(7) 0.0798(3) 0.0553(17) Uani 1 1 d . . .
C20 C 0.8110(4) 0.8737(11) 0.2607(5) 0.046(2) Uani 1 1 d . . .
O3 O 0.7521(3) 0.9175(8) 0.0800(4) 0.0664(19) Uani 1 1 d . . .
C17 C 0.4128(4) 0.8647(12) 0.4124(4) 0.053(2) Uani 1 1 d . . .
H17 H 0.3668 0.8605 0.4277 0.063 Uiso 1 1 calc R . .
C8 C 0.8046(4) 1.0035(8) 0.4946(4) 0.037(2) Uani 1 1 d . . .
C15 C 0.5082(4) 1.0042(11) 0.3682(4) 0.048(2) Uani 1 1 d . . .
H15 H 0.5274 1.0968 0.3546 0.058 Uiso 1 1 calc R . .
C3 C 0.7115(4) 1.0326(10) 0.3047(4) 0.042(2) Uani 1 1 d . . .
H3 H 0.7182 1.1429 0.3054 0.051 Uiso 1 1 calc R . .
C14 C 0.5466(4) 0.8763(10) 0.3658(4) 0.046(2) Uani 1 1 d . . .
C7 C 0.7754(4) 1.0731(10) 0.4238(5) 0.046(2) Uani 1 1 d . . .
H7A H 0.7472 1.1602 0.4366 0.056 Uiso 1 1 calc R . .
H7B H 0.8138 1.1092 0.3945 0.056 Uiso 1 1 calc R . .
C6 C 0.6262(4) 0.9637(9) 0.2111(4) 0.0387(19) Uani 1 1 d . . .
C26 C 0.6256(4) 1.1113(10) 0.1671(5) 0.040(2) Uani 1 1 d . . .
C2 C 0.6216(4) 0.8822(10) 0.3454(4) 0.0384(19) Uani 1 1 d . . .
H2 H 0.6354 0.7829 0.3261 0.046 Uiso 1 1 calc R . .
C29 C 0.5598(4) 0.8733(10) 0.1910(4) 0.043(2) Uani 1 1 d . . .
H29A H 0.5620 0.8332 0.1396 0.052 Uiso 1 1 calc R . .
H29B H 0.5577 0.7879 0.2258 0.052 Uiso 1 1 calc R . .
C13 C 0.8579(4) 0.8935(10) 0.4900(5) 0.048(2) Uani 1 1 d . . .
H13 H 0.8725 0.8641 0.4423 0.057 Uiso 1 1 calc R . .
C4 C 0.7494(4) 0.9630(9) 0.2374(4) 0.043(2) Uani 1 1 d . . .
H4 H 0.7641 1.0456 0.2044 0.052 Uiso 1 1 calc R . .
C1 C 0.6680(4) 0.9228(9) 0.4121(4) 0.042(2) Uani 1 1 d . . .
H1A H 0.6481 1.0048 0.4409 0.050 Uiso 1 1 calc R . .
H1B H 0.6765 0.8363 0.4456 0.050 Uiso 1 1 calc R . .
C23 C 0.7077(5) 0.8528(11) 0.1117(5) 0.054(2) Uani 1 1 d . . .
C32 C 0.3215(4) 0.8323(11) 0.2135(5) 0.056(2) Uani 1 1 d . . .
H32A H 0.3202 0.7648 0.1703 0.083 Uiso 1 1 calc R . .
H32B H 0.2762 0.8792 0.2169 0.083 Uiso 1 1 calc R . .
H32C H 0.3331 0.7761 0.2595 0.083 Uiso 1 1 calc R . .
C19 C 0.5191(4) 0.7417(10) 0.3889(5) 0.048(2) Uani 1 1 d . . .
H19 H 0.5464 0.6541 0.3890 0.057 Uiso 1 1 calc R . .
C11 C 0.8672(4) 0.8608(10) 0.6218(5) 0.051(2) Uani 1 1 d . . .
H11 H 0.8876 0.8117 0.6646 0.061 Uiso 1 1 calc R . .
C10 C 0.8125(5) 0.9711(12) 0.6283(5) 0.065(3) Uani 1 1 d . . .
H10 H 0.7964 0.9979 0.6758 0.079 Uiso 1 1 calc R . .
C5 C 0.6933(4) 0.8728(11) 0.1943(4) 0.045(2) Uani 1 1 d . . .
H5 H 0.6904 0.7724 0.2180 0.054 Uiso 1 1 calc R . .
C22 C 0.9808(5) 0.9575(11) 0.2266(5) 0.060(3) Uani 1 1 d . . .
H22A H 0.9609 0.9383 0.1759 0.091 Uiso 1 1 calc R . .
H22B H 1.0268 0.9122 0.2325 0.091 Uiso 1 1 calc R . .
H22C H 0.9847 1.0651 0.2347 0.091 Uiso 1 1 calc R . .
C31 C 0.3736(4) 0.9469(10) 0.2040(5) 0.050(2) Uani 1 1 d . . .
H31A H 0.3623 1.0047 0.1578 0.060 Uiso 1 1 calc R . .
H31B H 0.3753 1.0160 0.2473 0.060 Uiso 1 1 calc R . .
C16 C 0.4397(4) 0.9968(10) 0.3912(5) 0.050(2) Uani 1 1 d . . .
H16 H 0.4125 1.0845 0.3919 0.059 Uiso 1 1 calc R . .
C24 C 0.6700(5) 0.7246(14) 0.0010(5) 0.067(3) Uani 1 1 d . . .
H24A H 0.7114 0.6637 -0.0075 0.080 Uiso 1 1 calc R . .
H24B H 0.6743 0.8205 -0.0256 0.080 Uiso 1 1 calc R . .
C21 C 0.9351(4) 0.8916(12) 0.2830(5) 0.058(3) Uani 1 1 d . . .
H21A H 0.9314 0.7826 0.2760 0.070 Uiso 1 1 calc R . .
H21B H 0.9543 0.9116 0.3346 0.070 Uiso 1 1 calc R . .
C9 C 0.7855(4) 1.0337(9) 0.5636(5) 0.039(2) Uani 1 1 d . . .
H9 H 0.7500 1.1053 0.5681 0.047 Uiso 1 1 calc R . .
C18 C 0.4525(5) 0.7352(13) 0.4117(5) 0.057(3) Uani 1 1 d . . .
H18 H 0.4337 0.6431 0.4269 0.068 Uiso 1 1 calc R . .
C27 C 0.6128(6) 1.2190(14) 0.0480(5) 0.070(3) Uani 1 1 d . . .
H27A H 0.6568 1.2733 0.0575 0.084 Uiso 1 1 calc R . .
H27B H 0.5746 1.2860 0.0602 0.084 Uiso 1 1 calc R . .
C12 C 0.8874(5) 0.8319(10) 0.5524(5) 0.053(2) Uani 1 1 d . . .
H12 H 0.9245 0.7643 0.5473 0.064 Uiso 1 1 calc R . .
C28 C 0.6050(8) 1.1758(15) -0.0307(6) 0.091(4) Uani 1 1 d . . .
H28A H 0.6408 1.1035 -0.0416 0.136 Uiso 1 1 calc R . .
H28B H 0.6095 1.2639 -0.0624 0.136 Uiso 1 1 calc R . .
H28C H 0.5594 1.1310 -0.0410 0.136 Uiso 1 1 calc R . .
C25 C 0.6082(6) 0.6473(15) -0.0265(6) 0.080(3) Uani 1 1 d . . .
H25A H 0.6042 0.5531 0.0006 0.119 Uiso 1 1 calc R . .
H25B H 0.6107 0.6271 -0.0802 0.119 Uiso 1 1 calc R . .
H25C H 0.5677 0.7092 -0.0185 0.119 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
O8 C30 1.354(10) . ?
O8 C31 1.460(10) . ?
O6 C26 1.323(10) . ?
O6 C27 1.422(12) . ?
O7 C30 1.192(10) . ?
O1 C20 1.208(11) . ?
O5 C26 1.199(10) . ?
N1 C3 1.448(10) . ?
N1 C7 1.461(10) . ?
N1 C1 1.498(10) . ?
N2 C6 1.461(10) . ?
N2 C2 1.460(10) . ?
N2 C3 1.485(10) . ?
O2 C20 1.339(10) . ?
O2 C21 1.480(10) . ?
C30 C29 1.502(12) . ?
O4 C23 1.356(11) . ?
O4 C24 1.435(11) . ?
C20 C4 1.479(12) . ?
O3 C23 1.206(11) . ?
C17 C16 1.361(13) . ?
C17 C18 1.397(14) . ?
C17 H17 0.9500 . ?
C8 C9 1.336(11) . ?
C8 C13 1.438(12) . ?
C8 C7 1.492(12) . ?
C15 C14 1.372(12) . ?
C15 C16 1.413(12) . ?
C15 H15 0.9500 . ?
C3 C4 1.574(12) . ?
C3 H3 1.0000 . ?
C14 C19 1.395(12) . ?
C14 C2 1.520(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C26 1.542(12) . ?
C6 C29 1.548(11) . ?
C6 C5 1.580(11) . ?
C2 C1 1.495(11) . ?
C2 H2 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C13 C12 1.342(12) . ?
C13 H13 0.9500 . ?
C4 C5 1.530(11) . ?
C4 H4 1.0000 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C23 C5 1.528(11) . ?
C32 C31 1.460(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C19 C18 1.377(12) . ?
C19 H19 0.9500 . ?
C11 C12 1.346(12) . ?
C11 C10 1.462(14) . ?
C11 H11 0.9500 . ?
C10 C9 1.362(13) . ?
C10 H10 0.9500 . ?
C5 H5 1.0000 . ?
C22 C21 1.502(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C16 H16 0.9500 . ?
C24 C25 1.448(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C9 H9 0.9500 . ?
C18 H18 0.9500 . ?
C27 C28 1.457(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C12 H12 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
 
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
C30 O8 C31 115.4(6) . . ?
C26 O6 C27 116.6(7) . . ?
C3 N1 C7 113.0(6) . . ?
C3 N1 C1 106.2(6) . . ?
C7 N1 C1 114.0(6) . . ?
C6 N2 C2 118.7(6) . . ?
C6 N2 C3 106.9(5) . . ?
C2 N2 C3 106.3(6) . . ?
C20 O2 C21 118.3(7) . . ?
O7 C30 O8 124.4(8) . . ?
O7 C30 C29 126.1(8) . . ?
O8 C30 C29 109.5(8) . . ?
C23 O4 C24 116.0(7) . . ?
O1 C20 O2 125.3(8) . . ?
O1 C20 C4 124.5(7) . . ?
O2 C20 C4 110.2(8) . . ?
C16 C17 C18 120.3(8) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C9 C8 C13 115.6(7) . . ?
C9 C8 C7 125.8(8) . . ?
C13 C8 C7 118.6(7) . . ?
C14 C15 C16 119.5(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C3 N2 106.8(6) . . ?
N1 C3 C4 114.2(7) . . ?
N2 C3 C4 106.3(6) . . ?
N1 C3 H3 109.8 . . ?
N2 C3 H3 109.8 . . ?
C4 C3 H3 109.8 . . ?
C15 C14 C19 119.9(7) . . ?
C15 C14 C2 120.5(8) . . ?
C19 C14 C2 119.3(8) . . ?
N1 C7 C8 113.1(7) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C6 C26 108.5(7) . . ?
N2 C6 C29 114.0(6) . . ?
C26 C6 C29 110.6(6) . . ?
N2 C6 C5 102.5(6) . . ?
C26 C6 C5 109.2(6) . . ?
C29 C6 C5 111.6(7) . . ?
O5 C26 O6 123.5(8) . . ?
O5 C26 C6 124.4(8) . . ?
O6 C26 C6 111.9(7) . . ?
N2 C2 C1 102.6(7) . . ?
N2 C2 C14 114.9(6) . . ?
C1 C2 C14 111.0(6) . . ?
N2 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
C14 C2 H2 109.3 . . ?
C30 C29 C6 112.8(7) . . ?
C30 C29 H29A 109.0 . . ?
C6 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C6 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C12 C13 C8 120.7(9) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C20 C4 C5 113.2(7) . . ?
C20 C4 C3 114.0(7) . . ?
C5 C4 C3 104.2(6) . . ?
C20 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
C3 C4 H4 108.4 . . ?
N1 C1 C2 102.9(6) . . ?
N1 C1 H1A 111.2 . . ?
C2 C1 H1A 111.2 . . ?
N1 C1 H1B 111.2 . . ?
C2 C1 H1B 111.2 . . ?
H1A C1 H1B 109.1 . . ?
O3 C23 O4 125.1(8) . . ?
O3 C23 C5 124.8(9) . . ?
O4 C23 C5 110.0(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C19 C14 120.4(9) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C12 C11 C10 117.1(8) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C9 C10 C11 117.3(9) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
C23 C5 C4 112.6(7) . . ?
C23 C5 C6 116.4(6) . . ?
C4 C5 C6 101.6(6) . . ?
C23 C5 H5 108.7 . . ?
C4 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C31 C32 107.8(7) . . ?
O8 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
O8 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.5 . . ?
C17 C16 C15 120.2(8) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
O4 C24 C25 107.4(8) . . ?
O4 C24 H24A 110.2 . . ?
C25 C24 H24A 110.2 . . ?
O4 C24 H24B 110.2 . . ?
C25 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
O2 C21 C22 107.1(7) . . ?
O2 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O2 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C8 C9 C10 125.8(9) . . ?
C8 C9 H9 117.1 . . ?
C10 C9 H9 117.1 . . ?
C19 C18 C17 119.6(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O6 C27 C28 109.9(10) . . ?
O6 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O6 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C13 C12 C11 123.5(10) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.942
_diffrn_reflns_theta_full              25.02
_diffrn_measured_fraction_theta_full   0.942
_refine_diff_density_max    0.375
_refine_diff_density_min   -0.366
_refine_diff_density_rms    0.082
