data_2005src0284
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. S. Carling / Dr. L. Martin
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C16 H11 Al Na O13 S8'
_chemical_formula_weight          717.70
 
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'
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    10.1353(15)
_cell_length_b                    15.4448(13)
_cell_length_c                    15.877(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.491(13)
_cell_angle_gamma                 90.00
_cell_volume                      2485.3(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5803
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Shard
_exptl_crystal_colour             'Dark Red'
_exptl_crystal_size_max           0.11
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.918
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1452
_exptl_absorpt_coefficient_mu     0.839
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9133
_exptl_absorpt_correction_T_max   0.9592
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             30149
_diffrn_reflns_av_R_equivalents   0.0816
_diffrn_reflns_av_sigmaI/netI     0.0748
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.93
_diffrn_reflns_theta_max          27.48
_reflns_number_total              5672
_reflns_number_gt                 4196
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_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)+(0.0100P)²+36.9529P] 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          5672
_refine_ls_number_parameters      424
_refine_ls_number_restraints      277
_refine_ls_R_factor_all           0.1282
_refine_ls_R_factor_gt            0.0966
_refine_ls_wR_factor_ref          0.2253
_refine_ls_wR_factor_gt           0.2143
_refine_ls_goodness_of_fit_ref    1.242
_refine_ls_restrained_S_all       1.222
_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
Na2 Na 1.084(3) 0.6568(15) 0.0752(18) 0.026(4) Uani 0.50 1 d PU . .
Al2 Al 1.075(2) 0.6361(12) 0.0869(15) 0.024(2) Uani 0.50 1 d PU . .
Al1 Al 0.8914(18) 0.6207(17) 0.3969(13) 0.024(3) Uani 0.50 1 d PU . .
Na1 Na 0.867(2) 0.629(2) 0.4070(18) 0.025(3) Uani 0.50 1 d PU . .
C1 C 0.3521(9) 0.4886(6) 0.3838(5) 0.0307(19) Uani 1 1 d U . .
H1A H 0.3131 0.5068 0.4380 0.037 Uiso 1 1 calc R . .
H1B H 0.4348 0.4570 0.3967 0.037 Uiso 1 1 calc R . .
C2 C 0.3848(9) 0.5688(6) 0.3327(5) 0.0300(19) Uani 1 1 d U . .
H2A H 0.4300 0.6112 0.3698 0.036 Uiso 1 1 calc R . .
H2B H 0.3016 0.5955 0.3125 0.036 Uiso 1 1 calc R . .
C3 C 0.4042(8) 0.4598(5) 0.1964(5) 0.0228(16) Uani 1 1 d U . .
C4 C 0.3095(8) 0.4076(5) 0.2323(5) 0.0232(16) Uani 1 1 d U . .
C5 C 0.3457(8) 0.3494(5) 0.0843(5) 0.0232(15) Uani 1 1 d U . .
C6 C 0.3404(8) 0.2990(5) 0.0078(5) 0.0227(15) Uani 1 1 d U . .
C7 C 0.2618(8) 0.2035(5) -0.1139(5) 0.0247(17) Uani 1 1 d U . .
C8 C 0.3746(8) 0.2450(5) -0.1420(5) 0.0246(17) Uani 1 1 d U . .
C9 C 0.3957(11) 0.1222(7) -0.2603(6) 0.045(2) Uani 1 1 d U . .
H9A H 0.4315 0.1043 -0.3154 0.054 Uiso 1 1 calc R . .
H9B H 0.4369 0.0846 -0.2169 0.054 Uiso 1 1 calc R . .
C10 C 0.2561(11) 0.1053(7) -0.2612(7) 0.049(3) Uani 1 1 d U . .
H10A H 0.2437 0.0425 -0.2708 0.058 Uiso 1 1 calc R . .
H10B H 0.2177 0.1356 -0.3105 0.058 Uiso 1 1 calc R . .
S1 S 0.2379(2) 0.41525(16) 0.33061(14) 0.0328(5) Uani 1 1 d . . .
S2 S 0.4889(2) 0.54653(14) 0.24288(13) 0.0265(5) Uani 1 1 d . . .
S3 S 0.4431(2) 0.43643(14) 0.09404(13) 0.0266(5) Uani 1 1 d U . .
S4 S 0.2573(2) 0.32263(14) 0.17006(13) 0.0265(5) Uani 1 1 d U . .
S5 S 0.2190(2) 0.22693(14) -0.01228(13) 0.0256(5) Uani 1 1 d U . .
S6 S 0.4506(2) 0.31211(14) -0.07075(13) 0.0248(4) Uani 1 1 d U . .
S7 S 0.4475(3) 0.23276(15) -0.24016(14) 0.0359(6) Uani 1 1 d . . .
S8 S 0.1594(2) 0.13495(16) -0.16982(15) 0.0339(5) Uani 1 1 d . . .
C11 C 0.9085(9) 0.6332(6) 0.2252(6) 0.0327(18) Uani 1 1 d U . .
C12 C 1.0519(9) 0.6505(6) 0.2588(7) 0.0372(19) Uani 1 1 d U . .
O11 O 0.8207(6) 0.6199(5) 0.2760(5) 0.0484(18) Uani 1 1 d U . .
O12 O 1.0619(7) 0.6484(4) 0.3371(4) 0.0411(16) Uani 1 1 d U . .
O13 O 1.1386(6) 0.6615(5) 0.2063(5) 0.0459(17) Uani 1 1 d U . .
O14 O 0.8986(7) 0.6300(4) 0.1430(5) 0.0404(16) Uani 1 1 d U . .
C21 C 0.7595(17) 0.7871(12) 0.4876(13) 0.025(2) Uani 0.50 1 d PDU . 1
C22 C 0.6485(18) 0.7198(12) 0.5032(11) 0.024(2) Uani 0.50 1 d PDU . 1
O21 O 0.6537(13) 0.6495(8) 0.4683(8) 0.026(2) Uani 0.50 1 d PDU . 1
O22 O 0.8496(14) 0.7732(9) 0.4392(9) 0.028(2) Uani 0.50 1 d PDU . 1
O23 O 0.7442(11) 0.8584(8) 0.5320(8) 0.025(2) Uani 0.50 1 d PDU . 1
O24 O 0.5636(11) 0.7456(7) 0.5558(7) 0.024(2) Uani 0.50 1 d PDU . 1
C25 C 0.7773(19) 0.7649(12) 0.4545(14) 0.029(2) Uani 0.50 1 d PDU . 2
C26 C 0.6823(19) 0.6887(13) 0.4755(14) 0.029(2) Uani 0.50 1 d PDU . 2
O25 O 0.7223(12) 0.6164(8) 0.4475(8) 0.028(2) Uani 0.50 1 d PDU . 2
O26 O 0.8746(13) 0.7434(9) 0.4112(9) 0.030(3) Uani 0.50 1 d PDU . 2
O27 O 0.7563(13) 0.8381(9) 0.4865(10) 0.032(2) Uani 0.50 1 d PDU . 2
O28 O 0.5785(12) 0.7017(8) 0.5153(8) 0.028(2) Uani 0.50 1 d PDU . 2
C31 C 0.9769(9) 0.4647(6) 0.4691(6) 0.036(2) Uani 1 1 d U . .
O31 O 0.9049(7) 0.4901(5) 0.4087(5) 0.0508(19) Uani 1 1 d U . .
O32 O 1.0143(7) 0.3892(4) 0.4839(5) 0.0443(17) Uani 1 1 d U . .
C41 C 0.9653(9) 0.5288(5) -0.0347(6) 0.0290(18) Uani 1 1 d U . .
O41 O 0.9789(7) 0.6090(4) -0.0283(4) 0.0384(16) Uani 1 1 d U . .
O42 O 0.9015(6) 0.4900(4) -0.0912(4) 0.0315(14) Uani 1 1 d U . .
O51 O 0.7033(6) 0.5143(4) 0.0792(4) 0.0368(15) 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
Na2 O24 1.55(3) 4_675 ?
Na2 O23 1.78(3) 4_675 ?
Na2 O41 2.09(3) . ?
Na2 O13 2.15(3) . ?
Na2 O14 2.21(3) . ?
Na2 O27 2.25(3) 4_675 ?
Na2 O42 2.29(2) 3_765 ?
Na2 O28 2.38(2) 4_675 ?
Al2 O24 1.89(2) 4_675 ?
Al2 O23 1.93(3) 4_675 ?
Al2 O42 1.96(2) 3_765 ?
Al2 O14 2.00(2) . ?
Al2 O13 2.04(3) . ?
Al2 O41 2.10(3) . ?
Al1 O25 1.90(2) . ?
Al1 O26 1.92(3) . ?
Al1 O12 2.02(2) . ?
Al1 O31 2.03(3) . ?
Al1 O11 2.04(2) . ?
Al1 O32 2.12(2) 3_766 ?
Na1 O25 1.62(3) . ?
Na1 O26 1.77(3) . ?
Na1 O32 2.12(3) 3_766 ?
Na1 O11 2.13(3) . ?
Na1 O31 2.18(3) . ?
Na1 O12 2.30(3) . ?
Na1 O22 2.30(3) . ?
Na1 O21 2.40(2) . ?
C1 C2 1.519(12) . ?
C1 S1 1.822(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.814(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.381(11) . ?
C3 S3 1.714(8) . ?
C3 S2 1.750(9) . ?
C4 S4 1.723(8) . ?
C4 S1 1.731(8) . ?
C5 C6 1.443(11) . ?
C5 S3 1.675(8) . ?
C5 S4 1.688(8) . ?
C6 S5 1.687(8) . ?
C6 S6 1.693(8) . ?
C7 C8 1.388(11) . ?
C7 S5 1.712(8) . ?
C7 S8 1.724(9) . ?
C8 S6 1.712(8) . ?
C8 S7 1.741(8) . ?
C9 C10 1.439(15) . ?
C9 S7 1.815(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.816(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O11 1.223(11) . ?
C11 O14 1.310(12) . ?
C11 C12 1.567(13) . ?
C12 O13 1.228(12) . ?
C12 O12 1.247(12) . ?
C21 O22 1.22(2) . ?
C21 O23 1.32(2) . ?
C21 C22 1.55(2) . ?
C22 O21 1.22(2) . ?
C22 O24 1.27(2) . ?
O23 Na2 1.78(3) 4_576 ?
O23 Al2 1.93(3) 4_576 ?
O24 Na2 1.55(3) 4_576 ?
O24 Al2 1.89(2) 4_576 ?
C25 O26 1.25(2) . ?
C25 O27 1.26(2) . ?
C25 C26 1.56(2) . ?
C26 O28 1.25(2) . ?
C26 O25 1.27(2) . ?
O27 Na2 2.25(3) 4_576 ?
O28 Na2 2.38(2) 4_576 ?
C31 O32 1.248(12) . ?
C31 O31 1.262(12) . ?
C31 C31 1.535(17) 3_766 ?
O32 Al1 2.12(2) 3_766 ?
O32 Na1 2.12(3) 3_766 ?
C41 O41 1.250(10) . ?
C41 O42 1.254(11) . ?
C41 C41 1.577(18) 3_765 ?
O42 Al2 1.96(2) 3_765 ?
O42 Na2 2.29(2) 3_765 ?
 
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
O24 Na2 O23 99.9(11) 4_675 4_675 ?
O24 Na2 O41 96.9(15) 4_675 . ?
O23 Na2 O41 96.3(15) 4_675 . ?
O24 Na2 O13 101.1(17) 4_675 . ?
O23 Na2 O13 98.7(15) 4_675 . ?
O41 Na2 O13 154.1(10) . . ?
O24 Na2 O14 99.5(16) 4_675 . ?
O23 Na2 O14 160.5(13) 4_675 . ?
O41 Na2 O14 83.4(11) . . ?
O13 Na2 O14 75.4(9) . . ?
O24 Na2 O27 86.9(10) 4_675 4_675 ?
O23 Na2 O27 18.5(6) 4_675 4_675 ?
O41 Na2 O27 85.0(12) . 4_675 ?
O13 Na2 O27 114.2(15) . 4_675 ?
O14 Na2 O27 167.4(17) . 4_675 ?
O24 Na2 O42 173(2) 4_675 3_765 ?
O23 Na2 O42 81.6(12) 4_675 3_765 ?
O41 Na2 O42 76.6(10) . 3_765 ?
O13 Na2 O42 84.9(8) . 3_765 ?
O14 Na2 O42 79.3(6) . 3_765 ?
O27 Na2 O42 93.1(12) 4_675 3_765 ?
O24 Na2 O28 13.6(6) 4_675 4_675 ?
O23 Na2 O28 89.2(8) 4_675 4_675 ?
O41 Na2 O28 90.0(10) . 4_675 ?
O13 Na2 O28 111.1(13) . 4_675 ?
O14 Na2 O28 110.3(13) . 4_675 ?
O27 Na2 O28 74.6(7) 4_675 4_675 ?
O42 Na2 O28 162.7(16) 3_765 4_675 ?
O24 Al2 O23 83.8(8) 4_675 4_675 ?
O24 Al2 O42 166.5(15) 4_675 3_765 ?
O23 Al2 O42 87.1(11) 4_675 3_765 ?
O24 Al2 O14 96.3(12) 4_675 . ?
O23 Al2 O14 179.6(18) 4_675 . ?
O42 Al2 O14 92.7(7) 3_765 . ?
O24 Al2 O13 94.3(11) 4_675 . ?
O23 Al2 O13 97.8(12) 4_675 . ?
O42 Al2 O13 96.9(9) 3_765 . ?
O14 Al2 O13 82.6(9) . . ?
O24 Al2 O41 86.5(9) 4_675 . ?
O23 Al2 O41 91.3(11) 4_675 . ?
O42 Al2 O41 83.6(10) 3_765 . ?
O14 Al2 O41 88.3(10) . . ?
O13 Al2 O41 171.0(13) . . ?
O25 Al1 O26 84.4(9) . . ?
O25 Al1 O12 169.2(16) . . ?
O26 Al1 O12 85.6(11) . . ?
O25 Al1 O31 89.2(12) . . ?
O26 Al1 O31 167.9(13) . . ?
O12 Al1 O31 101.3(8) . . ?
O25 Al1 O11 95.0(9) . . ?
O26 Al1 O11 94.9(12) . . ?
O12 Al1 O11 81.6(8) . . ?
O31 Al1 O11 96.0(9) . . ?
O25 Al1 O32 91.3(10) . 3_766 ?
O26 Al1 O32 90.3(10) . 3_766 ?
O12 Al1 O32 93.1(8) . 3_766 ?
O31 Al1 O32 79.4(9) . 3_766 ?
O11 Al1 O32 172.2(10) . 3_766 ?
O25 Na1 O26 98.2(13) . . ?
O25 Na1 O32 99.8(15) . 3_766 ?
O26 Na1 O32 94.4(14) . 3_766 ?
O25 Na1 O11 100.8(15) . . ?
O26 Na1 O11 96.3(15) . . ?
O32 Na1 O11 155.1(11) 3_766 . ?
O25 Na1 O31 92.3(16) . . ?
O26 Na1 O31 167.0(16) . . ?
O32 Na1 O31 76.2(11) 3_766 . ?
O11 Na1 O31 89.2(11) . . ?
O25 Na1 O12 174.4(19) . . ?
O26 Na1 O12 81.3(13) . . ?
O32 Na1 O12 85.8(9) 3_766 . ?
O11 Na1 O12 73.7(8) . . ?
O31 Na1 O12 89.0(8) . . ?
O25 Na1 O22 87.4(11) . . ?
O26 Na1 O22 12.8(5) . . ?
O32 Na1 O22 89.4(11) 3_766 . ?
O11 Na1 O22 105.3(14) . . ?
O31 Na1 O22 165.3(16) . . ?
O12 Na1 O22 92.7(12) . . ?
O25 Na1 O21 14.5(6) . . ?
O26 Na1 O21 83.8(10) . . ?
O32 Na1 O21 101.2(11) 3_766 . ?
O11 Na1 O21 102.3(11) . . ?
O31 Na1 O21 106.6(13) . . ?
O12 Na1 O21 164.0(16) . . ?
O22 Na1 O21 73.1(8) . . ?
C2 C1 S1 113.6(6) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S2 113.4(6) . . ?
C1 C2 H2A 108.9 . . ?
S2 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
S2 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S3 115.7(6) . . ?
C4 C3 S2 127.8(6) . . ?
S3 C3 S2 116.4(5) . . ?
C3 C4 S4 114.8(6) . . ?
C3 C4 S1 129.1(6) . . ?
S4 C4 S1 116.1(5) . . ?
C6 C5 S3 121.9(6) . . ?
C6 C5 S4 122.1(6) . . ?
S3 C5 S4 116.0(5) . . ?
C5 C6 S5 122.5(6) . . ?
C5 C6 S6 122.4(6) . . ?
S5 C6 S6 115.1(5) . . ?
C8 C7 S5 114.9(6) . . ?
C8 C7 S8 127.7(6) . . ?
S5 C7 S8 117.3(5) . . ?
C7 C8 S6 115.7(6) . . ?
C7 C8 S7 126.5(6) . . ?
S6 C8 S7 117.7(5) . . ?
C10 C9 S7 117.1(8) . . ?
C10 C9 H9A 108.0 . . ?
S7 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
S7 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 S8 118.9(8) . . ?
C9 C10 H10A 107.6 . . ?
S8 C10 H10A 107.6 . . ?
C9 C10 H10B 107.6 . . ?
S8 C10 H10B 107.6 . . ?
H10A C10 H10B 107.0 . . ?
C4 S1 C1 101.1(4) . . ?
C3 S2 C2 101.0(4) . . ?
C5 S3 C3 96.7(4) . . ?
C5 S4 C4 96.5(4) . . ?
C6 S5 C7 97.3(4) . . ?
C6 S6 C8 96.8(4) . . ?
C8 S7 C9 97.8(4) . . ?
C7 S8 C10 103.9(5) . . ?
O11 C11 O14 126.9(9) . . ?
O11 C11 C12 118.9(9) . . ?
O14 C11 C12 114.1(8) . . ?
O13 C12 O12 128.9(9) . . ?
O13 C12 C11 117.3(9) . . ?
O12 C12 C11 113.7(9) . . ?
C11 O11 Al1 111.5(8) . . ?
C11 O11 Na1 118.5(9) . . ?
C12 O12 Al1 114.2(9) . . ?
C12 O12 Na1 115.0(10) . . ?
C12 O13 Al2 112.5(9) . . ?
C12 O13 Na2 118.3(10) . . ?
C11 O14 Al2 112.4(9) . . ?
C11 O14 Na2 114.8(10) . . ?
O22 C21 O23 125.2(16) . . ?
O22 C21 C22 122.1(18) . . ?
O23 C21 C22 112.8(15) . . ?
O21 C22 O24 127.6(16) . . ?
O21 C22 C21 119.4(17) . . ?
O24 C22 C21 112.9(16) . . ?
C22 O21 Na1 110.2(14) . . ?
C21 O22 Na1 111.7(14) . . ?
C21 O23 Na2 102.0(12) . 4_576 ?
C21 O23 Al2 112.7(11) . 4_576 ?
C22 O24 Na2 110.2(15) . 4_576 ?
C22 O24 Al2 115.8(13) . 4_576 ?
O26 C25 O27 126.7(17) . . ?
O26 C25 C26 114.1(17) . . ?
O27 C25 C26 119.0(18) . . ?
O28 C26 O25 126.3(17) . . ?
O28 C26 C25 120.8(19) . . ?
O25 C26 C25 112.9(16) . . ?
C26 O25 Na1 109.1(15) . . ?
C26 O25 Al1 114.1(14) . . ?
C25 O26 Na1 104.5(13) . . ?
C25 O26 Al1 113.5(13) . . ?
C25 O27 Na2 114.7(14) . 4_576 ?
C26 O28 Na2 109.4(14) . 4_576 ?
O32 C31 O31 127.2(8) . . ?
O32 C31 C31 116.9(11) . 3_766 ?
O31 C31 C31 115.9(11) . 3_766 ?
C31 O31 Al1 114.6(8) . . ?
C31 O31 Na1 114.5(10) . . ?
C31 O32 Al1 111.6(9) . 3_766 ?
C31 O32 Na1 116.4(10) . 3_766 ?
O41 C41 O42 126.0(9) . . ?
O41 C41 C41 117.1(10) . 3_765 ?
O42 C41 C41 117.0(9) . 3_765 ?
C41 O41 Na2 118.0(9) . . ?
C41 O41 Al2 108.5(8) . . ?
C41 O42 Al2 112.8(9) . 3_765 ?
C41 O42 Na2 111.3(10) . 3_765 ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.785
_refine_diff_density_min   -0.688
_refine_diff_density_rms    0.146
