 
data_s93
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H39 Cd Cl2 O10 P'
_chemical_formula_weight          761.87
 
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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cd'  'Cd'  -0.8075   1.2024
 '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                    32.117(5)
_cell_length_b                    11.9924(17)
_cell_length_c                    18.103(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.850(9)
_cell_angle_gamma                 90.00
_cell_volume                      6739.7(18)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     4562
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.502
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3120
_exptl_absorpt_coefficient_mu     0.906
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8761
_exptl_absorpt_correction_T_max   0.9311
_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             14082
_diffrn_reflns_av_R_equivalents   0.1167
_diffrn_reflns_av_sigmaI/netI     0.1685
_diffrn_reflns_limit_h_min        -37
_diffrn_reflns_limit_h_max        37
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.95
_diffrn_reflns_theta_max          25.02
_reflns_number_total              4612
_reflns_number_gt                 2453
_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)+(0.1154P)²+31.3993P] 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          4612
_refine_ls_number_parameters      394
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.1737
_refine_ls_R_factor_gt            0.0850
_refine_ls_wR_factor_ref          0.2518
_refine_ls_wR_factor_gt           0.2024
_refine_ls_goodness_of_fit_ref    1.034
_refine_ls_restrained_S_all       1.039
_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
Cd1 Cd 0.77137(3) 0.14527(8) 0.07858(5) 0.0398(4) Uani 1 1 d . . .
P1 P 0.84492(10) 0.0748(3) 0.15024(18) 0.0362(9) Uani 1 1 d . . .
Cl2 Cl 0.73328(11) 0.3340(3) 0.06410(18) 0.0470(9) Uani 1 1 d . . .
Cl1 Cl 0.72008(10) 0.0114(3) 0.1075(2) 0.0609(11) Uani 1 1 d . . .
O13 O 0.8563(3) 0.2844(7) 0.0963(5) 0.045(2) Uani 1 1 d . . .
O1 O 0.8184(3) -0.0647(7) 0.0292(4) 0.043(2) Uani 1 1 d . . .
O11 O 0.9160(3) -0.0729(8) 0.1091(5) 0.054(3) Uani 1 1 d . . .
O22 O 0.9175(3) 0.3309(7) 0.4355(5) 0.047(2) Uani 1 1 d . . .
O3 O 0.8580(3) -0.0794(7) 0.2926(4) 0.047(2) Uani 1 1 d . . .
O2 O 0.8108(3) -0.4139(7) 0.1459(5) 0.051(2) Uani 1 1 d . . .
O21 O 0.7971(3) 0.2307(7) 0.2235(4) 0.040(2) Uani 1 1 d . . .
O23 O 0.9291(2) 0.0480(7) 0.2597(5) 0.043(2) Uani 1 1 d . . .
O12 O 0.9745(3) 0.2142(8) -0.0127(5) 0.057(3) Uani 1 1 d . . .
C6 C 0.8449(4) -0.1349(10) 0.2265(7) 0.040(3) Uani 1 1 d . . .
C11 C 0.8859(3) 0.1084(10) 0.1015(7) 0.034(3) Uani 1 1 d . . .
C5 C 0.8367(4) -0.2498(10) 0.2239(7) 0.038(3) Uani 1 1 d . . .
H5 H 0.8427 -0.2918 0.2699 0.045 Uiso 1 1 calc R . .
C2 C 0.8236(4) -0.1343(10) 0.0909(7) 0.036(3) Uani 1 1 d . . .
C25 C 0.9228(4) 0.1876(11) 0.3502(7) 0.037(3) Uani 1 1 d . . .
H25 H 0.9512 0.1738 0.3804 0.044 Uiso 1 1 calc R . .
C29 C 0.9659(4) 0.0002(12) 0.3122(8) 0.061(4) Uani 1 1 d . . .
H29A H 0.9886 0.0568 0.3270 0.091 Uiso 1 1 calc R . .
H29B H 0.9767 -0.0626 0.2877 0.091 Uiso 1 1 calc R . .
H29C H 0.9578 -0.0262 0.3577 0.091 Uiso 1 1 calc R . .
C3 C 0.8149(4) -0.2445(10) 0.0872(7) 0.040(3) Uani 1 1 d . . .
H3 H 0.8056 -0.2814 0.0393 0.048 Uiso 1 1 calc R . .
C1 C 0.8392(4) -0.0765(9) 0.1603(7) 0.034(3) Uani 1 1 d . . .
C24 C 0.8977(4) 0.2699(10) 0.3724(7) 0.041(3) Uani 1 1 d . . .
C4 C 0.8201(4) -0.3021(11) 0.1550(7) 0.039(3) Uani 1 1 d . . .
C9 C 0.8670(4) -0.1383(11) 0.3623(7) 0.053(4) Uani 1 1 d . . .
H9A H 0.8407 -0.1749 0.3679 0.080 Uiso 1 1 calc R . .
H9B H 0.8774 -0.0863 0.4048 0.080 Uiso 1 1 calc R . .
H9C H 0.8891 -0.1948 0.3626 0.080 Uiso 1 1 calc R . .
C23 C 0.8542(4) 0.2850(11) 0.3328(7) 0.047(4) Uani 1 1 d . . .
H23 H 0.8363 0.3375 0.3493 0.056 Uiso 1 1 calc R . .
C22 C 0.8385(4) 0.2184(10) 0.2679(7) 0.038(3) Uani 1 1 d . . .
C13 C 0.9445(4) 0.0732(12) 0.0427(7) 0.046(4) Uani 1 1 d . . .
H13 H 0.9636 0.0230 0.0276 0.055 Uiso 1 1 calc R . .
C27 C 0.7647(4) 0.2649(11) 0.2612(7) 0.048(4) Uani 1 1 d . . .
H27A H 0.7680 0.2219 0.3084 0.072 Uiso 1 1 calc R . .
H27B H 0.7360 0.2515 0.2274 0.072 Uiso 1 1 calc R . .
H27C H 0.7681 0.3445 0.2735 0.072 Uiso 1 1 calc R . .
C14 C 0.9442(4) 0.1843(13) 0.0251(7) 0.046(4) Uani 1 1 d . . .
C21 C 0.8652(4) 0.1418(10) 0.2416(7) 0.038(3) Uani 1 1 d . . .
C19 C 0.8480(4) 0.3914(11) 0.0592(8) 0.057(4) Uani 1 1 d . . .
H19A H 0.8692 0.4457 0.0867 0.085 Uiso 1 1 calc R . .
H19B H 0.8190 0.4162 0.0592 0.085 Uiso 1 1 calc R . .
H19C H 0.8503 0.3849 0.0064 0.085 Uiso 1 1 calc R . .
C16 C 0.8867(4) 0.2186(11) 0.0784(7) 0.039(3) Uani 1 1 d . . .
C18 C 0.9779(4) 0.3282(13) -0.0299(8) 0.061(4) Uani 1 1 d . . .
H18A H 0.9523 0.3511 -0.0693 0.092 Uiso 1 1 calc R . .
H18B H 1.0036 0.3399 -0.0486 0.092 Uiso 1 1 calc R . .
H18C H 0.9802 0.3729 0.0163 0.092 Uiso 1 1 calc R . .
C15 C 0.9157(4) 0.2584(12) 0.0401(7) 0.048(4) Uani 1 1 d . . .
H15 H 0.9157 0.3343 0.0250 0.058 Uiso 1 1 calc R . .
C26 C 0.9070(4) 0.1278(9) 0.2865(7) 0.034(3) Uani 1 1 d . . .
C12 C 0.9159(4) 0.0366(12) 0.0829(7) 0.046(4) Uani 1 1 d . . .
C28 C 0.8913(4) 0.4129(11) 0.4612(7) 0.055(4) Uani 1 1 d . . .
H28A H 0.8793 0.4651 0.4196 0.082 Uiso 1 1 calc R . .
H28B H 0.9091 0.4539 0.5049 0.082 Uiso 1 1 calc R . .
H28C H 0.8678 0.3753 0.4767 0.082 Uiso 1 1 calc R . .
C17 C 0.9348(5) -0.1551(12) 0.0723(9) 0.067(5) Uani 1 1 d . . .
H17A H 0.9230 -0.1490 0.0168 0.101 Uiso 1 1 calc R . .
H17B H 0.9283 -0.2291 0.0894 0.101 Uiso 1 1 calc R . .
H17C H 0.9660 -0.1444 0.0850 0.101 Uiso 1 1 calc R . .
C7 C 0.8028(4) -0.1150(11) -0.0457(7) 0.052(4) Uani 1 1 d . . .
H7A H 0.8221 -0.1757 -0.0516 0.079 Uiso 1 1 calc R . .
H7B H 0.8019 -0.0586 -0.0852 0.079 Uiso 1 1 calc R . .
H7C H 0.7737 -0.1448 -0.0508 0.079 Uiso 1 1 calc R . .
C8 C 0.8117(5) -0.4798(13) 0.2123(8) 0.083(6) Uani 1 1 d . . .
H8A H 0.8410 -0.4807 0.2456 0.125 Uiso 1 1 calc R . .
H8B H 0.8027 -0.5561 0.1967 0.125 Uiso 1 1 calc R . .
H8C H 0.7920 -0.4476 0.2399 0.125 Uiso 1 1 calc R . .
O1E O 0.9665(5) -0.4923(13) 0.1495(9) 0.048(4) Uiso 0.50 1 d PD A 1
C11E C 0.9881(9) -0.6760(18) 0.2151(15) 0.069(9) Uiso 0.50 1 d PD . 1
C12E C 0.9605(8) -0.5746(19) 0.1991(15) 0.073(9) Uiso 0.50 1 d PD A 1
O2E O 0.9289(7) -0.5050(19) 0.2423(13) 0.103(8) Uiso 0.50 1 d PD B 2
C21E C 0.9635(12) -0.323(2) 0.242(2) 0.104(12) Uiso 0.50 1 d PD B 2
C22E C 0.9496(10) -0.432(2) 0.2015(14) 0.088(11) Uiso 0.50 1 d PD B 2
 
 
_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
Cd1 Cl1 2.451(4) . ?
Cd1 P1 2.531(3) . ?
Cd1 Cl2 2.554(3) . ?
Cd1 Cl2 2.561(3) 7_655 ?
P1 C21 1.803(12) . ?
P1 C11 1.808(13) . ?
P1 C1 1.837(12) . ?
Cl2 Cd1 2.561(3) 7_655 ?
O13 C16 1.356(14) . ?
O13 C19 1.440(14) . ?
O1 C2 1.369(13) . ?
O1 C7 1.451(13) . ?
O11 C12 1.396(15) . ?
O11 C17 1.409(15) . ?
O22 C24 1.368(13) . ?
O22 C28 1.447(14) . ?
O3 C6 1.340(14) . ?
O3 C9 1.409(14) . ?
O2 C4 1.375(14) . ?
O2 C8 1.431(15) . ?
O21 C22 1.374(12) . ?
O21 C27 1.445(13) . ?
O23 C26 1.354(13) . ?
O23 C29 1.432(13) . ?
O12 C14 1.375(15) . ?
O12 C18 1.413(15) . ?
C6 C1 1.361(16) . ?
C6 C5 1.400(16) . ?
C11 C16 1.389(17) . ?
C11 C12 1.396(17) . ?
C5 C4 1.376(16) . ?
C5 H5 0.9500 . ?
C2 C3 1.349(15) . ?
C2 C1 1.409(15) . ?
C25 C26 1.342(15) . ?
C25 C24 1.396(16) . ?
C25 H25 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C3 C4 1.381(16) . ?
C3 H3 0.9500 . ?
C24 C23 1.411(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 C22 1.403(16) . ?
C23 H23 0.9500 . ?
C22 C21 1.418(17) . ?
C13 C14 1.369(19) . ?
C13 C12 1.381(17) . ?
C13 H13 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 C15 1.350(18) . ?
C21 C26 1.391(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 C15 1.381(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1E C12E 1.381(10) . ?
C11E C11E 1.30(5) 2_755 ?
C11E C12E 1.490(10) . ?
O2E C22E 1.419(10) . ?
C21E C22E 1.501(10) . ?
 
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
Cl1 Cd1 P1 105.17(11) . . ?
Cl1 Cd1 Cl2 105.78(13) . . ?
P1 Cd1 Cl2 135.07(11) . . ?
Cl1 Cd1 Cl2 114.25(11) . 7_655 ?
P1 Cd1 Cl2 110.79(11) . 7_655 ?
Cl2 Cd1 Cl2 84.71(11) . 7_655 ?
C21 P1 C11 102.2(6) . . ?
C21 P1 C1 111.8(5) . . ?
C11 P1 C1 111.8(6) . . ?
C21 P1 Cd1 113.0(4) . . ?
C11 P1 Cd1 112.1(4) . . ?
C1 P1 Cd1 106.1(4) . . ?
Cd1 Cl2 Cd1 95.29(11) . 7_655 ?
C16 O13 C19 117.7(10) . . ?
C2 O1 C7 116.7(9) . . ?
C12 O11 C17 117.5(11) . . ?
C24 O22 C28 116.7(9) . . ?
C6 O3 C9 119.7(10) . . ?
C4 O2 C8 118.8(10) . . ?
C22 O21 C27 117.4(9) . . ?
C26 O23 C29 117.7(9) . . ?
C14 O12 C18 117.8(11) . . ?
O3 C6 C1 118.1(11) . . ?
O3 C6 C5 122.2(11) . . ?
C1 C6 C5 119.7(11) . . ?
C16 C11 C12 116.6(12) . . ?
C16 C11 P1 115.5(9) . . ?
C12 C11 P1 127.9(10) . . ?
C4 C5 C6 120.4(11) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C3 C2 O1 125.1(11) . . ?
C3 C2 C1 123.3(11) . . ?
O1 C2 C1 111.5(10) . . ?
C26 C25 C24 120.4(11) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
O23 C29 H29A 109.5 . . ?
O23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C3 C4 118.0(12) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C6 C1 C2 117.9(11) . . ?
C6 C1 P1 127.0(9) . . ?
C2 C1 P1 114.8(9) . . ?
O22 C24 C25 116.1(11) . . ?
O22 C24 C23 122.9(12) . . ?
C25 C24 C23 120.9(11) . . ?
O2 C4 C5 125.1(11) . . ?
O2 C4 C3 114.2(11) . . ?
C5 C4 C3 120.5(12) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C23 C24 116.6(12) . . ?
C22 C23 H23 121.7 . . ?
C24 C23 H23 121.7 . . ?
O21 C22 C23 121.0(11) . . ?
O21 C22 C21 116.7(10) . . ?
C23 C22 C21 122.2(11) . . ?
C14 C13 C12 117.7(13) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
O21 C27 H27A 109.5 . . ?
O21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C14 C13 124.0(14) . . ?
C15 C14 O12 122.0(14) . . ?
C13 C14 O12 113.9(13) . . ?
C26 C21 C22 117.2(11) . . ?
C26 C21 P1 123.3(10) . . ?
C22 C21 P1 119.3(9) . . ?
O13 C19 H19A 109.5 . . ?
O13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O13 C16 C15 122.6(12) . . ?
O13 C16 C11 114.3(12) . . ?
C15 C16 C11 123.1(13) . . ?
O12 C18 H18A 109.5 . . ?
O12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C15 C16 116.9(13) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C25 C26 O23 124.6(11) . . ?
C25 C26 C21 122.2(12) . . ?
O23 C26 C21 113.2(10) . . ?
C13 C12 O11 122.2(13) . . ?
C13 C12 C11 121.6(13) . . ?
O11 C12 C11 116.2(13) . . ?
O22 C28 H28A 109.5 . . ?
O22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C17 H17A 109.5 . . ?
O11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11E C11E C12E 111(2) 2_755 . ?
O1E C12E C11E 122.3(16) . . ?
O2E C22E C21E 113.8(15) . . ?
 
_diffrn_measured_fraction_theta_max    0.773
_diffrn_reflns_theta_full              25.02
_diffrn_measured_fraction_theta_full   0.773
_refine_diff_density_max    1.373
_refine_diff_density_min   -0.931
_refine_diff_density_rms    0.148
