data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. B. Heron
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C47 H45 N O6'
_chemical_formula_sum
 'C47 H45 N O6'
_chemical_formula_weight          719.84
 
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            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.4901(2)
_cell_length_b                    11.8161(4)
_cell_length_c                    15.3291(5)
_cell_angle_alpha                 76.218(2)
_cell_angle_beta                  76.820(2)
_cell_angle_gamma                 81.584(2)
_cell_volume                      1958.70(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     8620
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.221
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              764
_exptl_absorpt_coefficient_mu     0.080
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9764
_exptl_absorpt_correction_T_max   0.9968
_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             38553
_diffrn_reflns_av_R_equivalents   0.0697
_diffrn_reflns_av_sigmaI/netI     0.0692
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.98
_diffrn_reflns_theta_max          27.48
_reflns_number_total              8948
_reflns_number_gt                 6087
_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)+(0.0464P)²+0.3749P] 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        0.0082(9)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          8948
_refine_ls_number_parameters      492
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0877
_refine_ls_R_factor_gt            0.0510
_refine_ls_wR_factor_ref          0.1173
_refine_ls_wR_factor_gt           0.1039
_refine_ls_goodness_of_fit_ref    1.025
_refine_ls_restrained_S_all       1.025
_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 -0.03365(12) 1.06354(13) 0.15380(10) 0.0194(3) Uani 1 1 d . . .
C2 C -0.14286(12) 1.03081(13) 0.12838(10) 0.0199(3) Uani 1 1 d . . .
H2A H -0.1187 1.0092 0.0678 0.024 Uiso 1 1 calc R . .
H2B H -0.2033 1.0997 0.1232 0.024 Uiso 1 1 calc R . .
C3 C -0.19959(12) 0.92867(13) 0.19912(10) 0.0201(3) Uani 1 1 d . . .
H3 H -0.2468 0.9580 0.2541 0.024 Uiso 1 1 calc R . .
C4 C -0.10100(12) 0.83573(13) 0.22817(10) 0.0200(3) Uani 1 1 d . . .
C5 C 0.01772(13) 0.85766(13) 0.20057(10) 0.0198(3) Uani 1 1 d . . .
C6 C 0.11264(13) 0.77044(14) 0.21836(10) 0.0212(3) Uani 1 1 d . . .
H6 H 0.1934 0.7883 0.1955 0.025 Uiso 1 1 calc R . .
C7 C 0.08973(13) 0.66103(14) 0.26795(10) 0.0217(3) Uani 1 1 d . . .
C8 C -0.03214(13) 0.63636(14) 0.30817(10) 0.0221(3) Uani 1 1 d . . .
C9 C -0.06014(14) 0.53162(14) 0.37205(11) 0.0275(4) Uani 1 1 d . . .
H9 H 0.0031 0.4743 0.3877 0.033 Uiso 1 1 calc R . .
C10 C -0.17661(15) 0.51089(15) 0.41198(12) 0.0331(4) Uani 1 1 d . . .
H10 H -0.1939 0.4399 0.4550 0.040 Uiso 1 1 calc R . .
C11 C -0.27001(14) 0.59516(15) 0.38890(12) 0.0315(4) Uani 1 1 d . . .
H11 H -0.3509 0.5802 0.4156 0.038 Uiso 1 1 calc R . .
C12 C -0.24647(13) 0.69863(15) 0.32856(11) 0.0259(4) Uani 1 1 d . . .
H12 H -0.3115 0.7546 0.3146 0.031 Uiso 1 1 calc R . .
C13 C -0.12684(13) 0.72443(14) 0.28618(10) 0.0213(3) Uani 1 1 d . . .
C14 C 0.30083(14) 0.60871(15) 0.27711(13) 0.0331(4) Uani 1 1 d . . .
H14A H 0.2946 0.6664 0.3158 0.040 Uiso 1 1 calc R . .
H14B H 0.3309 0.6470 0.2126 0.040 Uiso 1 1 calc R . .
C15 C 0.38706(16) 0.50374(17) 0.30666(15) 0.0438(5) Uani 1 1 d . . .
H15A H 0.4670 0.5299 0.3009 0.053 Uiso 1 1 calc R . .
H15B H 0.3578 0.4675 0.3719 0.053 Uiso 1 1 calc R . .
C16 C 0.28320(17) 0.37920(17) 0.26228(15) 0.0456(5) Uani 1 1 d . . .
H16A H 0.2542 0.3419 0.3273 0.055 Uiso 1 1 calc R . .
H16B H 0.2909 0.3197 0.2250 0.055 Uiso 1 1 calc R . .
C17 C 0.19305(16) 0.47985(16) 0.23211(13) 0.0356(4) Uani 1 1 d . . .
H17A H 0.2195 0.5146 0.1662 0.043 Uiso 1 1 calc R . .
H17B H 0.1138 0.4507 0.2407 0.043 Uiso 1 1 calc R . .
C18 C 0.02385(12) 1.16624(13) 0.08443(10) 0.0203(3) Uani 1 1 d . . .
C19 C -0.02749(13) 1.23101(14) 0.01234(10) 0.0231(3) Uani 1 1 d . . .
H19 H -0.0983 1.2077 0.0024 0.028 Uiso 1 1 calc R . .
C20 C 0.02191(13) 1.32940(14) -0.04597(10) 0.0237(3) Uani 1 1 d . . .
H20 H -0.0148 1.3722 -0.0952 0.028 Uiso 1 1 calc R . .
C21 C 0.12448(13) 1.36439(14) -0.03191(10) 0.0224(3) Uani 1 1 d . . .
C22 C 0.17779(13) 1.30014(14) 0.03993(11) 0.0248(4) Uani 1 1 d . . .
H22 H 0.2485 1.3237 0.0498 0.030 Uiso 1 1 calc R . .
C23 C 0.12837(13) 1.20253(14) 0.09669(10) 0.0242(3) Uani 1 1 d . . .
H23 H 0.1661 1.1590 0.1451 0.029 Uiso 1 1 calc R . .
C24 C 0.12889(16) 1.52760(16) -0.15869(11) 0.0334(4) Uani 1 1 d . . .
H24A H 0.1249 1.4784 -0.2010 0.050 Uiso 1 1 calc R . .
H24B H 0.1779 1.5919 -0.1915 0.050 Uiso 1 1 calc R . .
H24C H 0.0477 1.5597 -0.1342 0.050 Uiso 1 1 calc R . .
C25 C -0.06030(13) 1.09376(13) 0.24837(10) 0.0214(3) Uani 1 1 d . . .
C26 C -0.16466(13) 1.16353(14) 0.27685(11) 0.0253(4) Uani 1 1 d . . .
H26 H -0.2247 1.1830 0.2407 0.030 Uiso 1 1 calc R . .
C27 C -0.18247(15) 1.20478(15) 0.35632(11) 0.0299(4) Uani 1 1 d . . .
H27 H -0.2546 1.2512 0.3748 0.036 Uiso 1 1 calc R . .
C28 C -0.09497(16) 1.17841(15) 0.40937(11) 0.0312(4) Uani 1 1 d . . .
C29 C 0.00828(15) 1.10765(15) 0.38363(11) 0.0309(4) Uani 1 1 d . . .
H29 H 0.0678 1.0881 0.4202 0.037 Uiso 1 1 calc R . .
C30 C 0.02439(14) 1.06540(14) 0.30415(11) 0.0261(4) Uani 1 1 d . . .
H30 H 0.0949 1.0159 0.2874 0.031 Uiso 1 1 calc R . .
C31 C -0.0214(2) 1.22619(19) 0.52848(13) 0.0491(5) Uani 1 1 d . . .
H31A H 0.0041 1.1462 0.5582 0.074 Uiso 1 1 calc R . .
H31B H -0.0462 1.2748 0.5744 0.074 Uiso 1 1 calc R . .
H31C H 0.0456 1.2587 0.4815 0.074 Uiso 1 1 calc R . .
C32 C -0.28405(13) 0.88401(13) 0.15558(10) 0.0212(3) Uani 1 1 d . . .
H32 H -0.2483 0.8412 0.1094 0.025 Uiso 1 1 calc R . .
C33 C -0.40394(13) 0.89866(13) 0.17535(10) 0.0216(3) Uani 1 1 d . . .
C34 C -0.47263(12) 0.96139(14) 0.24773(10) 0.0228(3) Uani 1 1 d . . .
C35 C -0.54956(14) 0.90347(15) 0.32378(11) 0.0294(4) Uani 1 1 d . . .
H35 H -0.5602 0.8240 0.3278 0.035 Uiso 1 1 calc R . .
C36 C -0.61128(14) 0.95836(15) 0.39395(11) 0.0317(4) Uani 1 1 d . . .
H36 H -0.6624 0.9165 0.4456 0.038 Uiso 1 1 calc R . .
C37 C -0.59756(14) 1.07472(15) 0.38789(11) 0.0276(4) Uani 1 1 d . . .
C38 C -0.52329(13) 1.13507(15) 0.31166(11) 0.0275(4) Uani 1 1 d . . .
H38 H -0.5144 1.2151 0.3069 0.033 Uiso 1 1 calc R . .
C39 C -0.46238(13) 1.07903(14) 0.24278(11) 0.0249(4) Uani 1 1 d . . .
H39 H -0.4123 1.1215 0.1908 0.030 Uiso 1 1 calc R . .
C40 C -0.71375(16) 1.07528(17) 0.53796(12) 0.0383(4) Uani 1 1 d . . .
H40A H -0.7782 1.0363 0.5286 0.057 Uiso 1 1 calc R . .
H40B H -0.7479 1.1295 0.5787 0.057 Uiso 1 1 calc R . .
H40C H -0.6558 1.0165 0.5658 0.057 Uiso 1 1 calc R . .
C41 C -0.47531(12) 0.85104(14) 0.12508(10) 0.0219(3) Uani 1 1 d . . .
C42 C -0.44085(13) 0.74345(14) 0.10097(11) 0.0253(4) Uani 1 1 d . . .
H42 H -0.3736 0.6965 0.1211 0.030 Uiso 1 1 calc R . .
C43 C -0.50189(13) 0.70238(15) 0.04816(11) 0.0271(4) Uani 1 1 d . . .
H43 H -0.4763 0.6285 0.0321 0.033 Uiso 1 1 calc R . .
C44 C -0.60084(13) 0.77050(15) 0.01905(11) 0.0247(4) Uani 1 1 d . . .
C45 C -0.63915(13) 0.87707(14) 0.04455(11) 0.0251(4) Uani 1 1 d . . .
H45 H -0.7079 0.9229 0.0258 0.030 Uiso 1 1 calc R . .
C46 C -0.57747(13) 0.91645(14) 0.09704(11) 0.0243(3) Uani 1 1 d . . .
H46 H -0.6047 0.9892 0.1145 0.029 Uiso 1 1 calc R . .
C47 C -0.63264(17) 0.62783(17) -0.05826(14) 0.0428(5) Uani 1 1 d . . .
H47A H -0.5519 0.6287 -0.0968 0.064 Uiso 1 1 calc R . .
H47B H -0.6893 0.6134 -0.0926 0.064 Uiso 1 1 calc R . .
H47C H -0.6324 0.5656 -0.0031 0.064 Uiso 1 1 calc R . .
N1 N 0.18262(11) 0.56937(12) 0.28645(9) 0.0256(3) Uani 1 1 d . . .
O1 O 0.05676(8) 0.96398(9) 0.15155(7) 0.0209(2) Uani 1 1 d . . .
O2 O 0.39765(11) 0.41944(12) 0.25213(10) 0.0479(4) Uani 1 1 d . . .
O3 O 0.18175(9) 1.45877(10) -0.08495(7) 0.0291(3) Uani 1 1 d . . .
O4 O -0.12008(12) 1.22440(11) 0.48663(8) 0.0431(3) Uani 1 1 d . . .
O5 O -0.65471(10) 1.13847(11) 0.45208(8) 0.0374(3) Uani 1 1 d . . .
O6 O -0.66808(9) 0.73795(10) -0.03261(8) 0.0318(3) Uani 1 1 d . . .
 
 
_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 1.4524(17) . ?
C1 C2 1.5207(19) . ?
C1 C25 1.528(2) . ?
C1 C18 1.529(2) . ?
C2 C3 1.530(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C32 1.510(2) . ?
C3 C4 1.523(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.377(2) . ?
C4 C13 1.430(2) . ?
C5 O1 1.3804(18) . ?
C5 C6 1.414(2) . ?
C6 C7 1.363(2) . ?
C6 H6 0.9500 . ?
C7 N1 1.4304(19) . ?
C7 C8 1.437(2) . ?
C8 C9 1.410(2) . ?
C8 C13 1.432(2) . ?
C9 C10 1.370(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(2) . ?
C12 H12 0.9500 . ?
C14 N1 1.465(2) . ?
C14 C15 1.517(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.422(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O2 1.426(2) . ?
C16 C17 1.516(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.471(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.385(2) . ?
C18 C23 1.398(2) . ?
C19 C20 1.393(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(2) . ?
C20 H20 0.9500 . ?
C21 O3 1.3699(18) . ?
C21 C22 1.392(2) . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 O3 1.4278(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.392(2) . ?
C25 C26 1.397(2) . ?
C26 C27 1.380(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 O4 1.3734(19) . ?
C28 C29 1.384(2) . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O4 1.429(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.336(2) . ?
C32 H32 0.9500 . ?
C33 C41 1.487(2) . ?
C33 C34 1.492(2) . ?
C34 C35 1.391(2) . ?
C34 C39 1.395(2) . ?
C35 C36 1.389(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C37 O5 1.3713(19) . ?
C37 C38 1.389(2) . ?
C38 C39 1.380(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O5 1.423(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.385(2) . ?
C41 C46 1.402(2) . ?
C42 C43 1.389(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(2) . ?
C43 H43 0.9500 . ?
C44 O6 1.3722(18) . ?
C44 C45 1.388(2) . ?
C45 C46 1.379(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 O6 1.425(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
O1 C1 C2 107.06(12) . . ?
O1 C1 C25 109.60(11) . . ?
C2 C1 C25 113.35(12) . . ?
O1 C1 C18 105.75(11) . . ?
C2 C1 C18 113.13(12) . . ?
C25 C1 C18 107.66(12) . . ?
C1 C2 C3 112.24(12) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C32 C3 C4 113.07(13) . . ?
C32 C3 C2 107.18(12) . . ?
C4 C3 C2 109.46(11) . . ?
C32 C3 H3 109.0 . . ?
C4 C3 H3 109.0 . . ?
C2 C3 H3 109.0 . . ?
C5 C4 C13 117.31(13) . . ?
C5 C4 C3 120.48(13) . . ?
C13 C4 C3 122.20(12) . . ?
C4 C5 O1 124.38(13) . . ?
C4 C5 C6 122.35(14) . . ?
O1 C5 C6 113.25(12) . . ?
C7 C6 C5 120.83(13) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 N1 122.89(13) . . ?
C6 C7 C8 119.61(13) . . ?
N1 C7 C8 117.42(13) . . ?
C9 C8 C13 119.55(13) . . ?
C9 C8 C7 122.02(14) . . ?
C13 C8 C7 118.33(14) . . ?
C10 C9 C8 121.37(15) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.45(16) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.94(15) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 121.53(15) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C4 121.84(14) . . ?
C12 C13 C8 117.12(14) . . ?
C4 C13 C8 120.95(13) . . ?
N1 C14 C15 109.05(14) . . ?
N1 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N1 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O2 C15 C14 111.02(15) . . ?
O2 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
O2 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O2 C16 C17 110.76(16) . . ?
O2 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 C16 109.68(14) . . ?
N1 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N1 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C23 117.61(14) . . ?
C19 C18 C1 122.77(13) . . ?
C23 C18 C1 119.47(13) . . ?
C18 C19 C20 121.73(14) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 119.64(14) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O3 C21 C20 124.98(14) . . ?
O3 C21 C22 115.50(13) . . ?
C20 C21 C22 119.52(14) . . ?
C23 C22 C21 120.20(14) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 121.29(14) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.48(14) . . ?
C30 C25 C1 121.35(13) . . ?
C26 C25 C1 120.70(13) . . ?
C27 C26 C25 121.44(14) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 120.04(15) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
O4 C28 C29 124.44(15) . . ?
O4 C28 C27 115.86(15) . . ?
C29 C28 C27 119.68(15) . . ?
C28 C29 C30 119.69(15) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 121.62(15) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C3 126.59(14) . . ?
C33 C32 H32 116.7 . . ?
C3 C32 H32 116.7 . . ?
C32 C33 C41 120.36(14) . . ?
C32 C33 C34 122.78(14) . . ?
C41 C33 C34 116.86(12) . . ?
C35 C34 C39 117.31(15) . . ?
C35 C34 C33 120.67(14) . . ?
C39 C34 C33 122.02(14) . . ?
C36 C35 C34 121.97(16) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 119.37(15) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
O5 C37 C36 124.68(15) . . ?
O5 C37 C38 115.62(15) . . ?
C36 C37 C38 119.69(15) . . ?
C39 C38 C37 120.14(16) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 121.49(15) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.69(14) . . ?
C42 C41 C33 121.54(13) . . ?
C46 C41 C33 120.71(14) . . ?
C41 C42 C43 121.84(14) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 119.27(15) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
O6 C44 C45 115.98(13) . . ?
O6 C44 C43 124.05(15) . . ?
C45 C44 C43 119.94(14) . . ?
C46 C45 C44 119.99(14) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 121.22(15) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C7 N1 C14 114.96(13) . . ?
C7 N1 C17 112.39(12) . . ?
C14 N1 C17 109.79(13) . . ?
C5 O1 C1 115.20(10) . . ?
C15 O2 C16 109.59(14) . . ?
C21 O3 C24 117.09(12) . . ?
C28 O4 C31 116.84(14) . . ?
C37 O5 C40 117.05(14) . . ?
C44 O6 C47 117.37(12) . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.273
_refine_diff_density_min   -0.212
_refine_diff_density_rms    0.050
