data_s93
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. I. Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38 H40 O4'
_chemical_formula_weight          560.70
 
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            Orthorhombic
_symmetry_space_group_name_H-M    Pca2(1)
_symmetry_space_group_name_hall   'P 2c -2ac'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 'x+1/2, -y, z'
 
_cell_length_a                    35.283(5)
_cell_length_b                    8.364(1)
_cell_length_c                    10.721(2)
_cell_angle_alpha                 90.000
_cell_angle_beta                  90.000
_cell_angle_gamma                 90.000
_cell_volume                      3163.8(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     3908
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Shard
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.36
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.177
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1200
_exptl_absorpt_coefficient_mu     0.075
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9736
_exptl_absorpt_correction_T_max   0.9940
_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             15371
_diffrn_reflns_av_R_equivalents   0.0950
_diffrn_reflns_av_sigmaI/netI     0.0797
_diffrn_reflns_limit_h_min        -45
_diffrn_reflns_limit_h_max        40
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          2.99
_diffrn_reflns_theta_max          27.45
_reflns_number_total              6938
_reflns_number_gt                 6131
_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)+(0.0683P)²+0.7434P] 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        0.007(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6938
_refine_ls_number_parameters      386
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0634
_refine_ls_R_factor_gt            0.0540
_refine_ls_wR_factor_ref          0.1429
_refine_ls_wR_factor_gt           0.1352
_refine_ls_goodness_of_fit_ref    1.028
_refine_ls_restrained_S_all       1.028
_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
C1 C 0.35373(6) 0.0336(2) 0.18882(19) 0.0215(4) Uani 1 1 d . . .
C2 C 0.37265(6) 0.0625(2) 0.06304(19) 0.0210(4) Uani 1 1 d . . .
C3 C 0.37024(6) 0.2170(2) 0.0121(2) 0.0258(4) Uani 1 1 d . . .
H3 H 0.3556 0.2962 0.0534 0.031 Uiso 1 1 calc R . .
C4 C 0.38880(7) 0.2553(3) -0.0969(2) 0.0287(5) Uani 1 1 d . . .
H4 H 0.3872 0.3606 -0.1298 0.034 Uiso 1 1 calc R . .
C5 C 0.40995(7) 0.1390(3) -0.1588(2) 0.0300(5) Uani 1 1 d . . .
H5 H 0.4228 0.1648 -0.2340 0.036 Uiso 1 1 calc R . .
C6 C 0.41215(6) -0.0137(3) -0.1107(2) 0.0268(4) Uani 1 1 d . . .
H6 H 0.4264 -0.0929 -0.1535 0.032 Uiso 1 1 calc R . .
C7 C 0.39352(6) -0.0535(2) 0.0012(2) 0.0213(4) Uani 1 1 d . . .
C8 C 0.39653(6) -0.2253(2) 0.0464(2) 0.0212(4) Uani 1 1 d . . .
C9 C 0.37430(6) -0.2584(2) 0.16487(19) 0.0211(4) Uani 1 1 d . . .
C10 C 0.37422(6) -0.4160(2) 0.2095(2) 0.0260(4) Uani 1 1 d . . .
H10 H 0.3892 -0.4945 0.1687 0.031 Uiso 1 1 calc R . .
C11 C 0.35269(7) -0.4592(3) 0.3119(2) 0.0288(5) Uani 1 1 d . . .
H11 H 0.3526 -0.5667 0.3405 0.035 Uiso 1 1 calc R . .
C12 C 0.33127(7) -0.3442(3) 0.3723(2) 0.0305(5) Uani 1 1 d . . .
H12 H 0.3162 -0.3732 0.4422 0.037 Uiso 1 1 calc R . .
C13 C 0.33163(6) -0.1876(3) 0.3318(2) 0.0271(4) Uani 1 1 d . . .
H13 H 0.3172 -0.1094 0.3749 0.032 Uiso 1 1 calc R . .
C14 C 0.35324(6) -0.1427(2) 0.22726(19) 0.0213(4) Uani 1 1 d . . .
C15 C 0.31432(6) 0.0955(2) 0.1836(2) 0.0235(4) Uani 1 1 d . . .
C16 C 0.28311(6) 0.1483(2) 0.1727(2) 0.0253(4) Uani 1 1 d . . .
C17 C 0.24526(6) 0.2107(2) 0.1554(2) 0.0233(4) Uani 1 1 d . . .
C18 C 0.22913(6) 0.3105(3) 0.2449(2) 0.0291(5) Uani 1 1 d . . .
H18 H 0.2430 0.3374 0.3180 0.035 Uiso 1 1 calc R . .
C19 C 0.19297(7) 0.3705(3) 0.2276(2) 0.0330(5) Uani 1 1 d . . .
H19 H 0.1821 0.4395 0.2882 0.040 Uiso 1 1 calc R . .
C20 C 0.17259(7) 0.3299(3) 0.1221(3) 0.0356(5) Uani 1 1 d . . .
H20 H 0.1476 0.3697 0.1112 0.043 Uiso 1 1 calc R . .
C21 C 0.18837(7) 0.2320(3) 0.0324(2) 0.0332(5) Uani 1 1 d . . .
H21 H 0.1743 0.2052 -0.0402 0.040 Uiso 1 1 calc R . .
C22 C 0.22480(6) 0.1726(2) 0.0481(2) 0.0276(5) Uani 1 1 d . . .
H22 H 0.2358 0.1062 -0.0140 0.033 Uiso 1 1 calc R . .
C23 C 0.43662(6) -0.2680(2) 0.06779(19) 0.0232(4) Uani 1 1 d . . .
C24 C 0.46858(6) -0.3095(2) 0.0893(2) 0.0254(4) Uani 1 1 d . . .
C25 C 0.50528(6) -0.3744(2) 0.1169(2) 0.0232(4) Uani 1 1 d . . .
C26 C 0.51268(7) -0.4341(3) 0.2370(2) 0.0278(5) Uani 1 1 d . . .
H26 H 0.4943 -0.4226 0.3009 0.033 Uiso 1 1 calc R . .
C27 C 0.54675(7) -0.5099(3) 0.2624(2) 0.0338(5) Uani 1 1 d . . .
H27 H 0.5517 -0.5498 0.3437 0.041 Uiso 1 1 calc R . .
C28 C 0.57349(7) -0.5272(3) 0.1694(3) 0.0355(6) Uani 1 1 d . . .
H28 H 0.5965 -0.5823 0.1864 0.043 Uiso 1 1 calc R . .
C29 C 0.56713(7) -0.4652(3) 0.0518(3) 0.0369(6) Uani 1 1 d . . .
H29 H 0.5860 -0.4750 -0.0110 0.044 Uiso 1 1 calc R . .
C30 C 0.53290(6) -0.3879(3) 0.0255(2) 0.0298(5) Uani 1 1 d . . .
H30 H 0.5286 -0.3446 -0.0552 0.036 Uiso 1 1 calc R . .
O1 O 0.37245(4) 0.12710(18) 0.28355(14) 0.0257(3) Uani 1 1 d . . .
H1 H 0.3949 0.0954 0.2916 0.039 Uiso 1 1 calc R . .
O2 O 0.38317(4) -0.33109(17) -0.05080(14) 0.0250(3) Uani 1 1 d . . .
H2 H 0.3601 -0.3139 -0.0641 0.038 Uiso 1 1 calc R . .
C31 C 0.30746(8) -0.1232(3) -0.2009(3) 0.0462(7) Uani 1 1 d . . .
H31A H 0.3156 -0.0245 -0.1576 0.055 Uiso 1 1 calc R . .
H31B H 0.2816 -0.1058 -0.2344 0.055 Uiso 1 1 calc R . .
C32 C 0.33413(10) -0.1606(4) -0.3046(3) 0.0524(7) Uani 1 1 d . . .
H32A H 0.3598 -0.1726 -0.2712 0.079 Uiso 1 1 calc R . .
H32B H 0.3337 -0.0735 -0.3657 0.079 Uiso 1 1 calc R . .
H32C H 0.3264 -0.2605 -0.3451 0.079 Uiso 1 1 calc R . .
C33 C 0.27749(8) -0.2427(3) -0.0249(3) 0.0441(6) Uani 1 1 d . . .
H33A H 0.2529 -0.2281 -0.0678 0.053 Uiso 1 1 calc R . .
H33B H 0.2819 -0.1487 0.0293 0.053 Uiso 1 1 calc R . .
C34 C 0.27645(8) -0.3913(4) 0.0525(3) 0.0467(7) Uani 1 1 d . . .
H34A H 0.2726 -0.4842 -0.0018 0.070 Uiso 1 1 calc R . .
H34B H 0.2556 -0.3843 0.1125 0.070 Uiso 1 1 calc R . .
H34C H 0.3005 -0.4028 0.0974 0.070 Uiso 1 1 calc R . .
O31 O 0.30727(5) -0.25528(18) -0.11498(17) 0.0342(4) Uani 1 1 d . . .
C41 C 0.48169(7) 0.1064(3) 0.2368(2) 0.0354(5) Uani 1 1 d . . .
H41A H 0.4930 0.0099 0.1984 0.043 Uiso 1 1 calc R . .
H41B H 0.5014 0.1594 0.2878 0.043 Uiso 1 1 calc R . .
C42 C 0.46826(7) 0.2181(3) 0.1370(3) 0.0375(6) Uani 1 1 d . . .
H42A H 0.4506 0.1619 0.0817 0.056 Uiso 1 1 calc R . .
H42B H 0.4900 0.2562 0.0886 0.056 Uiso 1 1 calc R . .
H42C H 0.4554 0.3095 0.1753 0.056 Uiso 1 1 calc R . .
C43 C 0.46183(8) -0.0393(3) 0.4144(3) 0.0437(6) Uani 1 1 d . . .
H43A H 0.4823 0.0127 0.4627 0.052 Uiso 1 1 calc R . .
H43B H 0.4716 -0.1416 0.3810 0.052 Uiso 1 1 calc R . .
C44 C 0.42819(9) -0.0707(4) 0.4979(3) 0.0540(8) Uani 1 1 d . . .
H44A H 0.4176 0.0313 0.5262 0.081 Uiso 1 1 calc R . .
H44B H 0.4363 -0.1334 0.5704 0.081 Uiso 1 1 calc R . .
H44C H 0.4089 -0.1303 0.4515 0.081 Uiso 1 1 calc R . .
O41 O 0.45051(4) 0.0617(2) 0.31419(16) 0.0328(4) 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 1.442(2) . ?
C1 C15 1.485(3) . ?
C1 C2 1.524(3) . ?
C1 C14 1.530(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.521(3) . ?
C8 O2 1.446(2) . ?
C8 C23 1.477(3) . ?
C8 C9 1.518(3) . ?
C9 C14 1.392(3) . ?
C9 C10 1.402(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.192(3) . ?
C16 C17 1.445(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.395(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.202(3) . ?
C24 C25 1.435(3) . ?
C25 C30 1.386(3) . ?
C25 C26 1.406(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
C31 O31 1.438(3) . ?
C31 C32 1.490(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O31 1.431(3) . ?
C33 C34 1.495(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 O41 1.427(3) . ?
C41 C42 1.498(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O41 1.424(3) . ?
C43 C44 1.510(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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 C15 105.41(16) . . ?
O1 C1 C2 109.66(16) . . ?
C15 C1 C2 108.77(17) . . ?
O1 C1 C14 109.75(16) . . ?
C15 C1 C14 109.62(17) . . ?
C2 C1 C14 113.33(16) . . ?
C7 C2 C3 119.29(19) . . ?
C7 C2 C1 123.02(18) . . ?
C3 C2 C1 117.60(18) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.36(19) . . ?
C2 C7 C8 123.05(19) . . ?
C6 C7 C8 117.56(18) . . ?
O2 C8 C23 106.02(16) . . ?
O2 C8 C9 108.84(16) . . ?
C23 C8 C9 108.72(17) . . ?
O2 C8 C7 109.00(17) . . ?
C23 C8 C7 110.17(17) . . ?
C9 C8 C7 113.79(17) . . ?
C14 C9 C10 119.26(19) . . ?
C14 C9 C8 123.43(18) . . ?
C10 C9 C8 117.26(18) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.12(19) . . ?
C9 C14 C1 122.31(19) . . ?
C13 C14 C1 118.54(18) . . ?
C16 C15 C1 176.2(2) . . ?
C15 C16 C17 178.1(2) . . ?
C18 C17 C22 119.56(19) . . ?
C18 C17 C16 120.3(2) . . ?
C22 C17 C16 120.14(19) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C24 C23 C8 176.4(2) . . ?
C23 C24 C25 174.4(2) . . ?
C30 C25 C26 119.2(2) . . ?
C30 C25 C24 121.3(2) . . ?
C26 C25 C24 119.4(2) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.2(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C1 O1 H1 109.5 . . ?
C8 O2 H2 109.5 . . ?
O31 C31 C32 108.7(2) . . ?
O31 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O31 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.3 . . ?
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 . . ?
O31 C33 C34 109.4(2) . . ?
O31 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O31 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 O31 C31 112.3(2) . . ?
O41 C41 C42 109.6(2) . . ?
O41 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O41 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O41 C43 C44 109.3(2) . . ?
O41 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
O41 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 O41 C41 112.18(19) . . ?
 
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
O1 H1 O41  0.84 2.00 2.827(2) 169.7 .
O2 H2 O31  0.84 2.00 2.837(2) 172.4 .
 
_diffrn_measured_fraction_theta_max    0.992
_diffrn_reflns_theta_full              27.45
_diffrn_measured_fraction_theta_full   0.992
_refine_diff_density_max    0.256
_refine_diff_density_min   -0.234
_refine_diff_density_rms    0.052
