 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C58 H52 O6.50'
_chemical_formula_weight          853.00
 
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    C2/c
_symmetry_space_group_name_hall   '-C 2yc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    28.5785(4)
_cell_length_b                    17.9547(3)
_cell_length_c                    22.7496(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  118.6490(10)
_cell_angle_gamma                 90.00
_cell_volume                      10244.1(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unknown
_exptl_crystal_colour             unknown
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.106
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3616
_exptl_absorpt_coefficient_mu     0.071
_exptl_absorpt_correction_type    none
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             82707
_diffrn_reflns_av_R_equivalents   0.0747
_diffrn_reflns_av_sigmaI/netI     0.0283
_diffrn_reflns_limit_h_min        -31
_diffrn_reflns_limit_h_max        31
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          2.96
_diffrn_reflns_theta_max          23.26
_reflns_number_total              7336
_reflns_number_gt                 5774
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_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 > 2σ(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)+(0.1697P)²+10.5353P] 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          7336
_refine_ls_number_parameters      591
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0974
_refine_ls_R_factor_gt            0.0803
_refine_ls_wR_factor_ref          0.2553
_refine_ls_wR_factor_gt           0.2323
_refine_ls_goodness_of_fit_ref    1.040
_refine_ls_restrained_S_all       1.040
_refine_ls_shift/su_max           0.000
_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
C24 C 0.14954(11) 0.11216(16) 0.15937(14) 0.0425(7) Uani 1 1 d . . .
H24 H 0.1767 0.1289 0.1464 0.051 Uiso 1 1 calc R . .
C26 C 0.16093(11) 0.10211(15) 0.25984(14) 0.0396(7) Uani 1 1 d . . .
C40 C 0.13716(11) 0.23952(16) 0.20756(13) 0.0418(7) Uani 1 1 d . . .
C25 C 0.14776(11) 0.16484(16) 0.21200(13) 0.0396(7) Uani 1 1 d . . .
C61 C 0.08498(11) 0.24973(18) 0.26939(14) 0.0455(7) Uani 1 1 d . . .
H61 H 0.0742 0.1994 0.2583 0.055 Uiso 1 1 calc R . .
C23 C 0.17247(11) 0.05078(16) 0.21436(14) 0.0420(7) Uani 1 1 d . . .
H23 H 0.1488 0.0059 0.2008 0.050 Uiso 1 1 calc R . .
C47 C 0.11922(11) 0.28103(16) 0.24877(14) 0.0428(7) Uani 1 1 d . . .
C7 C 0.26719(12) 0.09618(17) 0.24887(16) 0.0491(8) Uani 1 1 d . . .
C27 C 0.16347(11) 0.08688(16) 0.32039(14) 0.0421(7) Uani 1 1 d . . .
C41 C 0.14310(12) 0.28474(16) 0.15619(14) 0.0450(7) Uani 1 1 d . . .
O2 O 0.06604(11) 0.40696(16) 0.35931(14) 0.0817(8) Uani 1 1 d . . .
C39 C 0.19350(12) 0.21069(17) 0.37769(15) 0.0482(8) Uani 1 1 d . . .
H39 H 0.2112 0.2196 0.3521 0.058 Uiso 1 1 calc R . .
O1 O 0.16450(13) 0.40163(16) 0.01285(13) 0.0819(8) Uani 1 1 d . . .
C19 C 0.09465(12) 0.09262(17) 0.09546(15) 0.0483(8) Uani 1 1 d . . .
C60 C 0.06609(12) 0.2901(2) 0.30585(15) 0.0528(8) Uani 1 1 d . . .
H60 H 0.0423 0.2675 0.3188 0.063 Uiso 1 1 calc R . .
C42 C 0.18840(12) 0.27782(17) 0.14844(15) 0.0479(7) Uani 1 1 d . . .
H42 H 0.2160 0.2449 0.1770 0.057 Uiso 1 1 calc R . .
C34 C 0.16585(12) 0.14378(17) 0.36853(14) 0.0456(7) Uani 1 1 d . . .
C8 C 0.23248(12) 0.02818(17) 0.23804(15) 0.0472(7) Uani 1 1 d . . .
C28 C 0.16228(12) 0.00801(16) 0.33999(15) 0.0445(7) Uani 1 1 d . . .
C43 C 0.19426(14) 0.31713(18) 0.10086(17) 0.0551(8) Uani 1 1 d . . .
H43 H 0.2256 0.3112 0.0968 0.066 Uiso 1 1 calc R . .
C50 C 0.08181(13) 0.3625(2) 0.32308(16) 0.0568(9) Uani 1 1 d . . .
C18 C 0.05605(12) 0.0570(2) 0.11546(15) 0.0542(8) Uani 1 1 d . . .
C48 C 0.13418(13) 0.35567(18) 0.26673(16) 0.0541(8) Uani 1 1 d . . .
H48 H 0.1573 0.3791 0.2532 0.065 Uiso 1 1 calc R . .
C44 C 0.15485(15) 0.36538(19) 0.05882(16) 0.0573(9) Uani 1 1 d . . .
C33 C 0.19791(14) -0.01966(19) 0.40316(17) 0.0558(8) Uani 1 1 d . . .
H33 H 0.2242 0.0128 0.4348 0.067 Uiso 1 1 calc R . .
C49 C 0.11602(15) 0.39555(19) 0.30350(18) 0.0613(9) Uani 1 1 d . . .
H49 H 0.1270 0.4457 0.3155 0.074 Uiso 1 1 calc R . .
C2 C 0.28691(13) 0.1162(2) 0.20588(18) 0.0601(9) Uani 1 1 d . . .
C29 C 0.12379(14) -0.04059(18) 0.29555(17) 0.0543(8) Uani 1 1 d . . .
H29 H 0.0986 -0.0231 0.2524 0.065 Uiso 1 1 calc R . .
C46 C 0.10476(14) 0.33568(18) 0.11517(16) 0.0555(8) Uani 1 1 d . . .
H46 H 0.0742 0.3435 0.1205 0.067 Uiso 1 1 calc R . .
C45 C 0.11032(15) 0.37561(19) 0.06616(16) 0.0609(9) Uani 1 1 d . . .
H45 H 0.0834 0.4097 0.0380 0.073 Uiso 1 1 calc R . .
C20 C 0.10825(14) 0.0408(2) 0.05315(16) 0.0608(9) Uani 1 1 d . . .
C38 C 0.19604(13) 0.26452(19) 0.42276(16) 0.0566(8) Uani 1 1 d . . .
H38 H 0.2153 0.3094 0.4282 0.068 Uiso 1 1 calc R . .
C35 C 0.14184(14) 0.13203(19) 0.40909(15) 0.0542(8) Uani 1 1 d . . .
H35 H 0.1242 0.0862 0.4061 0.065 Uiso 1 1 calc R . .
C9 C 0.23127(14) -0.02313(19) 0.18389(18) 0.0593(9) Uani 1 1 d . . .
O6 O 0.16819(13) 0.30273(17) 0.50403(14) 0.0897(9) Uani 1 1 d . . .
C37 C 0.16999(15) 0.2517(2) 0.45951(16) 0.0638(10) Uani 1 1 d . . .
C36 C 0.14340(16) 0.1856(2) 0.45281(17) 0.0640(10) Uani 1 1 d . . .
H36 H 0.1260 0.1771 0.4788 0.077 Uiso 1 1 calc R . .
C30 C 0.12114(18) -0.1139(2) 0.3125(2) 0.0730(11) Uani 1 1 d . . .
H30 H 0.0946 -0.1463 0.2813 0.088 Uiso 1 1 calc R . .
C13 C 0.04537(14) -0.0193(2) 0.10855(17) 0.0663(10) Uani 1 1 d . . .
C17 C 0.03022(14) 0.0998(3) 0.14207(19) 0.0753(11) Uani 1 1 d . . .
H17 H 0.0363 0.1520 0.1472 0.090 Uiso 1 1 calc R . .
C11 C 0.25627(14) -0.0166(2) 0.30400(18) 0.0617(9) Uani 1 1 d . . .
H11A H 0.2334 -0.0596 0.2987 0.093 Uiso 1 1 calc R . .
H11B H 0.2584 0.0153 0.3402 0.093 Uiso 1 1 calc R . .
H11C H 0.2921 -0.0340 0.3150 0.093 Uiso 1 1 calc R . .
C6 C 0.28119(13) 0.1422(2) 0.30432(18) 0.0618(9) Uani 1 1 d . . .
H6 H 0.2681 0.1307 0.3345 0.074 Uiso 1 1 calc R . .
C32 C 0.19623(18) -0.0931(2) 0.4213(2) 0.0685(11) Uani 1 1 d . . .
H32 H 0.2213 -0.1105 0.4645 0.082 Uiso 1 1 calc R . .
C10 C 0.25006(17) -0.0017(2) 0.1427(2) 0.0764(11) Uani 1 1 d . . .
H10 H 0.2458 -0.0349 0.1080 0.092 Uiso 1 1 calc R . .
C31 C 0.1583(2) -0.1399(2) 0.3766(2) 0.0774(13) Uani 1 1 d . . .
C1 C 0.27618(17) 0.0681(3) 0.1477(2) 0.0795(12) Uani 1 1 d . . .
C22 C 0.06839(16) 0.1631(2) 0.05329(17) 0.0701(10) Uani 1 1 d . . .
H22A H 0.0940 0.1887 0.0432 0.105 Uiso 1 1 calc R . .
H22B H 0.0575 0.1965 0.0786 0.105 Uiso 1 1 calc R . .
H22C H 0.0370 0.1487 0.0114 0.105 Uiso 1 1 calc R . .
C3 C 0.31955(16) 0.1805(2) 0.2192(3) 0.0809(13) Uani 1 1 d . . .
H3 H 0.3323 0.1941 0.1892 0.097 Uiso 1 1 calc R . .
O4 O 0.29012(18) 0.0866(3) 0.1064(2) 0.1331(15) Uani 1 1 d . . .
C5 C 0.31376(16) 0.2044(2) 0.3167(2) 0.0805(12) Uani 1 1 d . . .
H5 H 0.3227 0.2339 0.3553 0.097 Uiso 1 1 calc R . .
C12 C 0.06987(17) -0.0676(2) 0.0780(2) 0.0812(12) Uani 1 1 d . . .
C16 C -0.00446(17) 0.0670(4) 0.1612(2) 0.1033(18) Uani 1 1 d . . .
H16 H -0.0213 0.0971 0.1800 0.124 Uiso 1 1 calc R . .
O5 O 0.1537(2) -0.21242(18) 0.3899(3) 0.1391(17) Uani 1 1 d . . .
C4 C 0.33275(17) 0.2231(3) 0.2751(3) 0.0863(13) Uani 1 1 d . . .
H4 H 0.3551 0.2654 0.2842 0.104 Uiso 1 1 calc R . .
O3 O 0.06598(16) -0.13615(19) 0.0778(2) 0.1321(15) Uani 1 1 d . . .
C21 C 0.09765(17) -0.0309(2) 0.0476(2) 0.0769(11) Uani 1 1 d . . .
H21 H 0.1090 -0.0602 0.0220 0.092 Uiso 1 1 calc R . .
C15 C -0.01484(19) -0.0071(4) 0.1537(2) 0.109(2) Uani 1 1 d . . .
H15 H -0.0388 -0.0286 0.1667 0.130 Uiso 1 1 calc R . .
C62 C 0.0307(2) 0.3751(3) 0.3802(3) 0.116(2) Uani 1 1 d . . .
H62A H -0.0016 0.3572 0.3409 0.174 Uiso 1 1 calc R . .
H62B H 0.0209 0.4128 0.4035 0.174 Uiso 1 1 calc R . .
H62C H 0.0483 0.3333 0.4105 0.174 Uiso 1 1 calc R . .
C63 C 0.1235(2) 0.4433(3) -0.0373(2) 0.1038(16) Uani 1 1 d . . .
H63A H 0.0917 0.4121 -0.0606 0.156 Uiso 1 1 calc R . .
H63B H 0.1348 0.4607 -0.0694 0.156 Uiso 1 1 calc R . .
H63C H 0.1153 0.4862 -0.0172 0.156 Uiso 1 1 calc R . .
C14 C 0.00958(18) -0.0499(3) 0.1274(2) 0.0919(15) Uani 1 1 d . . .
H14 H 0.0022 -0.1018 0.1216 0.110 Uiso 1 1 calc R . .
C65 C 0.13564(19) 0.0736(3) 0.0163(2) 0.0903(14) Uani 1 1 d . . .
H65A H 0.1506 0.0333 0.0013 0.135 Uiso 1 1 calc R . .
H65B H 0.1643 0.1069 0.0463 0.135 Uiso 1 1 calc R . .
H65C H 0.1097 0.1017 -0.0227 0.135 Uiso 1 1 calc R . .
C64 C 0.21002(19) -0.1009(2) 0.1784(2) 0.0838(12) Uani 1 1 d . . .
H64A H 0.2014 -0.1218 0.1346 0.126 Uiso 1 1 calc R . .
H64B H 0.1778 -0.0997 0.1833 0.126 Uiso 1 1 calc R . .
H64C H 0.2370 -0.1320 0.2139 0.126 Uiso 1 1 calc R . .
C66 C 0.1880(2) 0.3738(2) 0.5060(2) 0.1016(17) Uani 1 1 d . . .
H66A H 0.2262 0.3709 0.5206 0.152 Uiso 1 1 calc R . .
H66B H 0.1822 0.4046 0.5376 0.152 Uiso 1 1 calc R . .
H66C H 0.1694 0.3961 0.4612 0.152 Uiso 1 1 calc R . .
C67 C 0.1841(4) -0.2442(3) 0.4464(4) 0.237(6) Uani 1 1 d . . .
H67A H 0.2215 -0.2335 0.4597 0.356 Uiso 1 1 calc R . .
H67B H 0.1782 -0.2981 0.4419 0.356 Uiso 1 1 calc R . .
H67C H 0.1757 -0.2251 0.4806 0.356 Uiso 1 1 calc R . .
O11 O -0.0404(4) 0.3731(5) -0.1308(6) 0.303(11) Uani 0.50 1 d PR . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C24 C25 1.546(4) . ?
C24 C23 1.557(4) . ?
C24 C19 1.585(4) . ?
C24 H24 1.0000 . ?
C26 C27 1.372(4) . ?
C26 C25 1.484(4) . ?
C26 C23 1.535(4) . ?
C40 C25 1.368(4) . ?
C40 C47 1.469(4) . ?
C40 C41 1.498(4) . ?
C61 C60 1.391(4) . ?
C61 C47 1.391(4) . ?
C61 H61 0.9500 . ?
C23 C8 1.584(4) . ?
C23 H23 1.0000 . ?
C47 C48 1.406(4) . ?
C7 C2 1.390(4) . ?
C7 C6 1.396(5) . ?
C7 C8 1.517(4) . ?
C27 C34 1.475(4) . ?
C27 C28 1.490(4) . ?
C41 C46 1.388(4) . ?
C41 C42 1.393(4) . ?
O2 C50 1.369(4) . ?
O2 C62 1.427(5) . ?
C39 C38 1.385(5) . ?
C39 C34 1.398(4) . ?
C39 H39 0.9500 . ?
O1 C44 1.367(4) . ?
O1 C63 1.397(5) . ?
C19 C20 1.517(4) . ?
C19 C18 1.521(4) . ?
C19 C22 1.547(5) . ?
C60 C50 1.371(5) . ?
C60 H60 0.9500 . ?
C42 C43 1.368(4) . ?
C42 H42 0.9500 . ?
C34 C35 1.405(4) . ?
C8 C9 1.525(5) . ?
C8 C11 1.543(4) . ?
C28 C29 1.388(5) . ?
C28 C33 1.395(5) . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C50 C49 1.387(5) . ?
C18 C17 1.390(5) . ?
C18 C13 1.395(5) . ?
C48 C49 1.378(5) . ?
C48 H48 0.9500 . ?
C44 C45 1.373(5) . ?
C33 C32 1.389(5) . ?
C33 H33 0.9500 . ?
C49 H49 0.9500 . ?
C2 C3 1.422(6) . ?
C2 C1 1.485(6) . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C46 C45 1.397(4) . ?
C46 H46 0.9500 . ?
C45 H45 0.9500 . ?
C20 C21 1.314(5) . ?
C20 C65 1.514(5) . ?
C38 C37 1.379(5) . ?
C38 H38 0.9500 . ?
C35 C36 1.369(5) . ?
C35 H35 0.9500 . ?
C9 C10 1.341(5) . ?
C9 C64 1.504(5) . ?
O6 C37 1.384(4) . ?
O6 C66 1.387(6) . ?
C37 C36 1.379(5) . ?
C36 H36 0.9500 . ?
C30 C31 1.409(6) . ?
C30 H30 0.9500 . ?
C13 C14 1.397(5) . ?
C13 C12 1.480(6) . ?
C17 C16 1.391(6) . ?
C17 H17 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 C5 1.393(5) . ?
C6 H6 0.9500 . ?
C32 C31 1.363(6) . ?
C32 H32 0.9500 . ?
C10 C1 1.435(6) . ?
C10 H10 0.9500 . ?
C31 O5 1.357(5) . ?
C1 O4 1.228(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 C4 1.371(6) . ?
C3 H3 0.9500 . ?
C5 C4 1.341(6) . ?
C5 H5 0.9500 . ?
C12 O3 1.236(5) . ?
C12 C21 1.439(6) . ?
C16 C15 1.355(8) . ?
C16 H16 0.9500 . ?
O5 C67 1.290(8) . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C15 C14 1.356(8) . ?
C15 H15 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C14 H14 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
C25 C24 C23 88.2(2) . . ?
C25 C24 C19 117.4(2) . . ?
C23 C24 C19 115.5(2) . . ?
C25 C24 H24 111.3 . . ?
C23 C24 H24 111.3 . . ?
C19 C24 H24 111.3 . . ?
C27 C26 C25 139.5(3) . . ?
C27 C26 C23 129.2(3) . . ?
C25 C26 C23 91.3(2) . . ?
C25 C40 C47 125.7(2) . . ?
C25 C40 C41 119.0(2) . . ?
C47 C40 C41 115.3(2) . . ?
C40 C25 C26 140.1(3) . . ?
C40 C25 C24 129.1(2) . . ?
C26 C25 C24 90.7(2) . . ?
C60 C61 C47 121.9(3) . . ?
C60 C61 H61 119.1 . . ?
C47 C61 H61 119.1 . . ?
C26 C23 C24 88.4(2) . . ?
C26 C23 C8 118.2(2) . . ?
C24 C23 C8 115.1(2) . . ?
C26 C23 H23 111.1 . . ?
C24 C23 H23 111.1 . . ?
C8 C23 H23 111.1 . . ?
C61 C47 C48 116.9(3) . . ?
C61 C47 C40 121.8(3) . . ?
C48 C47 C40 121.2(3) . . ?
C2 C7 C6 116.5(3) . . ?
C2 C7 C8 123.2(3) . . ?
C6 C7 C8 120.3(3) . . ?
C26 C27 C34 124.7(3) . . ?
C26 C27 C28 119.5(3) . . ?
C34 C27 C28 115.8(2) . . ?
C46 C41 C42 117.1(3) . . ?
C46 C41 C40 122.2(3) . . ?
C42 C41 C40 120.7(3) . . ?
C50 O2 C62 117.2(3) . . ?
C38 C39 C34 122.4(3) . . ?
C38 C39 H39 118.8 . . ?
C34 C39 H39 118.8 . . ?
C44 O1 C63 118.8(3) . . ?
C20 C19 C18 112.0(3) . . ?
C20 C19 C22 107.7(3) . . ?
C18 C19 C22 108.9(3) . . ?
C20 C19 C24 106.0(2) . . ?
C18 C19 C24 111.1(2) . . ?
C22 C19 C24 111.1(3) . . ?
C50 C60 C61 119.8(3) . . ?
C50 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C43 C42 C41 121.9(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C39 C34 C35 116.8(3) . . ?
C39 C34 C27 121.8(3) . . ?
C35 C34 C27 121.4(3) . . ?
C7 C8 C9 112.2(2) . . ?
C7 C8 C11 108.2(3) . . ?
C9 C8 C11 107.4(3) . . ?
C7 C8 C23 111.5(2) . . ?
C9 C8 C23 106.2(3) . . ?
C11 C8 C23 111.4(2) . . ?
C29 C28 C33 117.3(3) . . ?
C29 C28 C27 120.2(3) . . ?
C33 C28 C27 122.5(3) . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
O2 C50 C60 124.6(3) . . ?
O2 C50 C49 115.5(3) . . ?
C60 C50 C49 119.9(3) . . ?
C17 C18 C13 117.3(3) . . ?
C17 C18 C19 120.7(3) . . ?
C13 C18 C19 122.0(3) . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
O1 C44 C45 124.6(3) . . ?
O1 C44 C43 115.6(3) . . ?
C45 C44 C43 119.7(3) . . ?
C32 C33 C28 122.1(4) . . ?
C32 C33 H33 118.9 . . ?
C28 C33 H33 118.9 . . ?
C48 C49 C50 120.1(3) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C7 C2 C3 120.3(4) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C41 C46 C45 121.3(3) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C21 C20 C65 118.9(3) . . ?
C21 C20 C19 123.0(3) . . ?
C65 C20 C19 118.1(3) . . ?
C37 C38 C39 118.7(3) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C10 C9 C64 119.3(3) . . ?
C10 C9 C8 122.0(3) . . ?
C64 C9 C8 118.6(3) . . ?
C37 O6 C66 118.3(4) . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 O6 116.0(3) . . ?
C38 C37 O6 123.6(4) . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C18 C13 C14 120.3(4) . . ?
C18 C13 C12 120.0(3) . . ?
C14 C13 C12 119.6(4) . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C31 C32 C33 119.5(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C9 C10 C1 124.3(4) . . ?
C9 C10 H10 117.9 . . ?
C1 C10 H10 117.9 . . ?
O5 C31 C32 123.6(5) . . ?
O5 C31 C30 116.3(5) . . ?
C32 C31 C30 120.2(3) . . ?
O4 C1 C10 121.5(4) . . ?
O4 C1 C2 121.3(4) . . ?
C10 C1 C2 117.1(3) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
O3 C12 C21 121.5(4) . . ?
O3 C12 C13 121.6(4) . . ?
C21 C12 C13 116.9(4) . . ?
C15 C16 C17 121.5(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C67 O5 C31 123.8(6) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C20 C21 C12 123.9(4) . . ?
C20 C21 H21 118.1 . . ?
C12 C21 H21 118.1 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
O2 C62 H62A 109.5 . . ?
O2 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O2 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 C63 H63A 109.5 . . ?
O1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C20 C65 H65A 109.5 . . ?
C20 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C20 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C9 C64 H64A 109.5 . . ?
C9 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C9 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O6 C66 H66A 109.5 . . ?
O6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O5 C67 H67A 109.5 . . ?
O5 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O5 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              23.26
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.829
_refine_diff_density_min   -0.306
_refine_diff_density_rms    0.079
