 
data_galliski 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H20 Al4 Ca8 F16 O26 P4' 
_chemical_formula_weight          1292.60 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ca'  'Ca'   0.2262   0.3064 
 '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' 
 'Al'  'Al'   0.0645   0.0514 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    6.1933(7) 
_cell_length_b                    9.8713(13) 
_cell_length_c                    13.5800(18) 
_cell_angle_alpha                 89.716(3) 
_cell_angle_beta                  75.303(4) 
_cell_angle_gamma                 88.683(4) 
_cell_volume                      802.85(18) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.07 
_exptl_crystal_size_mid           0.07 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.674 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              644 
_exptl_absorpt_coefficient_mu     1.813 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.8836 
_exptl_absorpt_correction_T_max   0.9646 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71075 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16531 
_diffrn_reflns_av_R_equivalents   0.0450 
_diffrn_reflns_av_sigmaI/netI     0.0349 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          3.10 
_diffrn_reflns_theta_max          27.47 
_reflns_number_total              3633 
_reflns_number_gt                 3058 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_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)+(0.0272P)²+1.7559P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3633 
_refine_ls_number_parameters      293 
_refine_ls_number_restraints      15 
_refine_ls_R_factor_all           0.0436 
_refine_ls_R_factor_gt            0.0331 
_refine_ls_wR_factor_ref          0.0744 
_refine_ls_wR_factor_gt           0.0699 
_refine_ls_goodness_of_fit_ref    1.049 
_refine_ls_restrained_S_all       1.049 
_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 
Ca1 Ca 0.83485(11) 0.30090(6) 0.14673(4) 0.01159(13) Uani 1 1 d . . . 
Ca2 Ca 0.90770(10) 0.21974(6) 0.63256(4) 0.00982(13) Uani 1 1 d . . . 
Ca3 Ca 0.92951(10) 0.40203(6) 0.39523(4) 0.00975(13) Uani 1 1 d . . . 
Ca4 Ca 1.03043(10) -0.11459(6) 0.10194(4) 0.00922(13) Uani 1 1 d . . . 
Al1 Al 0.81973(14) 0.44656(8) 0.87769(6) 0.00601(17) Uani 1 1 d . . . 
Al2 Al 0.82821(14) 0.06024(8) 0.37494(6) 0.00664(17) Uani 1 1 d . . . 
P1 P 0.70730(13) -0.11216(7) 0.58128(6) 0.00870(16) Uani 1 1 d . . . 
P2 P 0.29792(12) 0.38094(7) 0.92169(6) 0.00786(15) Uani 1 1 d . . . 
F1 F 0.9084(3) 0.19774(17) 0.28585(13) 0.0131(4) Uani 1 1 d . . . 
F2 F 0.7928(3) 0.18693(16) 0.47547(13) 0.0118(4) Uani 1 1 d . . . 
F3 F 0.9303(3) 0.09899(17) 0.07140(13) 0.0173(4) Uani 1 1 d . . . 
F4 F 0.8894(3) 0.56113(17) 0.77084(12) 0.0118(4) Uani 1 1 d . . . 
F5 F 0.8421(3) 0.42830(17) 0.56967(13) 0.0138(4) Uani 1 1 d . . . 
F6 F 0.8873(3) 0.29980(16) 0.79359(12) 0.0116(4) Uani 1 1 d . . . 
F7 F 0.8888(3) -0.06562(16) 0.27280(12) 0.0112(3) Uani 1 1 d . . . 
F8 F 0.7862(3) 0.32522(16) 0.98151(12) 0.0109(3) Uani 1 1 d . . . 
O1 O 0.4662(3) -0.0688(2) 0.63304(16) 0.0124(4) Uani 1 1 d . . . 
O2 O 0.8644(3) -0.0281(2) 0.62785(15) 0.0097(4) Uani 1 1 d . . . 
O3 O 0.7449(3) -0.2654(2) 0.59673(16) 0.0122(4) Uani 1 1 d . . . 
O4 O 0.7656(3) -0.0880(2) 0.46498(15) 0.0098(4) Uani 1 1 d . . . 
O5 O 0.2966(3) 0.2314(2) 0.89286(16) 0.0119(4) Uani 1 1 d . . . 
O6 O 0.5240(3) 0.4441(2) 0.87463(16) 0.0117(4) Uani 1 1 d . . . 
O7 O 0.1273(3) 0.46175(19) 0.87766(15) 0.0094(4) Uani 1 1 d . . . 
O8 O 0.2315(3) 0.39337(19) 1.03971(15) 0.0097(4) Uani 1 1 d . . . 
OW1 O 0.5149(4) 0.2123(2) 0.69062(17) 0.0165(5) Uani 1 1 d D . . 
OW2 O 1.2562(4) 0.3703(2) 0.59100(18) 0.0199(5) Uani 1 1 d D . . 
OW3 O 0.4542(4) 0.2256(2) 0.15612(19) 0.0211(5) Uani 1 1 d D . . 
OW4 O 0.6224(4) 0.0450(3) 0.8914(2) 0.0329(7) Uani 1 1 d D . . 
OW5 O 0.6076(4) 0.4038(2) 0.30899(18) 0.0178(5) Uani 1 1 d D . . 
H1A H 0.460(8) 0.212(4) 0.7590(19) 0.050 Uiso 1 1 d D . . 
H1B H 0.479(8) 0.130(3) 0.672(3) 0.050 Uiso 1 1 d D . . 
H2A H 1.343(7) 0.328(5) 0.626(3) 0.050 Uiso 1 1 d D . . 
H2B H 1.308(8) 0.354(5) 0.5262(19) 0.050 Uiso 1 1 d D . . 
H3A H 0.389(8) 0.233(5) 0.2183(19) 0.050 Uiso 1 1 d D . . 
H3B H 0.404(8) 0.274(4) 0.113(3) 0.050 Uiso 1 1 d D . . 
H4A H 0.581(7) -0.038(3) 0.887(4) 0.050 Uiso 1 1 d D . . 
H4B H 0.503(6) 0.100(4) 0.903(4) 0.050 Uiso 1 1 d D . . 
H5A H 0.554(7) 0.476(3) 0.287(4) 0.050 Uiso 1 1 d D . . 
H5B H 0.490(6) 0.352(4) 0.340(3) 0.050 Uiso 1 1 d 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 
Ca1 F3 2.2422(18) . ? 
Ca1 F1 2.2826(17) . ? 
Ca1 F8 2.3489(17) 1_554 ? 
Ca1 O7 2.373(2) 2_666 ? 
Ca1 OW3 2.460(3) . ? 
Ca1 OW5 2.500(2) . ? 
Ca1 F4 2.6674(19) 2_766 ? 
Ca1 O8 2.694(2) 1_654 ? 
Ca1 Al1 3.2831(11) 2_766 ? 
Ca1 P2 3.4122(10) 2_666 ? 
Ca1 Ca3 3.7138(9) . ? 
Ca1 Ca4 3.7475(9) 2_755 ? 
Ca1 H3A 2.78(5) . ? 
Ca2 F5 2.2921(18) . ? 
Ca2 F6 2.3010(17) . ? 
Ca2 OW1 2.362(2) . ? 
Ca2 F2 2.4393(18) . ? 
Ca2 O4 2.465(2) 2_756 ? 
Ca2 O2 2.470(2) . ? 
Ca2 F7 2.5037(18) 2_756 ? 
Ca2 OW2 2.590(3) . ? 
Ca2 Al2 3.1677(10) 2_756 ? 
Ca2 P1 3.4128(10) 2_756 ? 
Ca2 Ca3 3.6573(9) . ? 
Ca2 Ca4 3.8560(9) 2_756 ? 
Ca2 H1B 2.74(4) . ? 
Ca3 F4 2.2811(17) 2_766 ? 
Ca3 F5 2.3067(18) . ? 
Ca3 F5 2.3437(18) 2_766 ? 
Ca3 O3 2.425(2) 2_756 ? 
Ca3 F2 2.4504(17) . ? 
Ca3 OW2 2.487(2) 2_766 ? 
Ca3 F1 2.5357(18) . ? 
Ca3 OW5 2.555(2) . ? 
Ca3 Al2 3.4709(11) . ? 
Ca3 Ca3 3.7408(12) 2_766 ? 
Ca4 F3 2.2502(18) . ? 
Ca4 OW4 2.296(3) 2_756 ? 
Ca4 F3 2.3091(18) 2_755 ? 
Ca4 F7 2.3120(17) . ? 
Ca4 O5 2.339(2) 2_656 ? 
Ca4 F6 2.4318(17) 2_756 ? 
Ca4 F8 2.4817(17) 2_756 ? 
Ca4 Al1 3.4143(11) 2_756 ? 
Ca4 P2 3.4258(10) 2_656 ? 
Ca4 Ca4 3.6544(12) 2_755 ? 
Ca4 Ca1 3.7476(9) 2_755 ? 
Ca4 Ca2 3.8560(9) 2_756 ? 
Al1 F4 1.8054(18) . ? 
Al1 F8 1.8197(18) . ? 
Al1 F6 1.8232(18) . ? 
Al1 O6 1.843(2) . ? 
Al1 O7 1.914(2) 1_655 ? 
Al1 O8 1.916(2) 2_667 ? 
Al1 Ca1 3.2831(11) 2_766 ? 
Al1 Ca4 3.4143(11) 2_756 ? 
Al2 F1 1.8062(18) . ? 
Al2 F2 1.8244(18) . ? 
Al2 F7 1.8275(18) . ? 
Al2 O1 1.854(2) 2_656 ? 
Al2 O4 1.886(2) . ? 
Al2 O2 1.914(2) 2_756 ? 
Al2 Ca2 3.1677(10) 2_756 ? 
P1 O1 1.532(2) . ? 
P1 O2 1.546(2) . ? 
P1 O4 1.547(2) . ? 
P1 O3 1.547(2) . ? 
P1 Ca2 3.4128(10) 2_756 ? 
P2 O6 1.530(2) . ? 
P2 O5 1.530(2) . ? 
P2 O7 1.545(2) . ? 
P2 O8 1.555(2) . ? 
P2 Ca1 3.4123(10) 2_666 ? 
P2 Ca4 3.4258(10) 2_656 ? 
F3 Ca4 2.3091(18) 2_755 ? 
F4 Ca3 2.2811(17) 2_766 ? 
F4 Ca1 2.6674(19) 2_766 ? 
F5 Ca3 2.3437(18) 2_766 ? 
F6 Ca4 2.4318(17) 2_756 ? 
F7 Ca2 2.5037(18) 2_756 ? 
F8 Ca1 2.3489(17) 1_556 ? 
F8 Ca4 2.4817(17) 2_756 ? 
O1 Al2 1.854(2) 2_656 ? 
O2 Al2 1.914(2) 2_756 ? 
O3 Ca3 2.425(2) 2_756 ? 
O4 Ca2 2.465(2) 2_756 ? 
O5 Ca4 2.339(2) 2_656 ? 
O7 Al1 1.914(2) 1_455 ? 
O7 Ca1 2.373(2) 2_666 ? 
O8 Al1 1.916(2) 2_667 ? 
O8 Ca1 2.694(2) 1_456 ? 
OW1 H1A 0.90(3) . ? 
OW1 H1B 0.90(3) . ? 
OW2 Ca3 2.487(2) 2_766 ? 
OW2 H2A 0.90(3) . ? 
OW2 H2B 0.87(2) . ? 
OW3 H3A 0.84(2) . ? 
OW3 H3B 0.86(2) . ? 
OW4 Ca4 2.296(3) 2_756 ? 
OW4 H4A 0.87(3) . ? 
OW4 H4B 0.89(3) . ? 
OW5 H5A 0.87(3) . ? 
OW5 H5B 0.91(3) . ? 
 
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 
F3 Ca1 F1 84.59(6) . . ? 
F3 Ca1 F8 74.38(6) . 1_554 ? 
F1 Ca1 F8 158.88(6) . 1_554 ? 
F3 Ca1 O7 143.73(7) . 2_666 ? 
F1 Ca1 O7 120.97(7) . 2_666 ? 
F8 Ca1 O7 78.77(6) 1_554 2_666 ? 
F3 Ca1 OW3 82.82(8) . . ? 
F1 Ca1 OW3 101.83(8) . . ? 
F8 Ca1 OW3 74.15(7) 1_554 . ? 
O7 Ca1 OW3 112.77(8) 2_666 . ? 
F3 Ca1 OW5 141.11(7) . . ? 
F1 Ca1 OW5 68.31(7) . . ? 
F8 Ca1 OW5 128.64(7) 1_554 . ? 
O7 Ca1 OW5 75.13(7) 2_666 . ? 
OW3 Ca1 OW5 76.45(8) . . ? 
F3 Ca1 F4 122.39(7) . 2_766 ? 
F1 Ca1 F4 66.42(6) . 2_766 ? 
F8 Ca1 F4 127.00(6) 1_554 2_766 ? 
O7 Ca1 F4 59.07(6) 2_666 2_766 ? 
OW3 Ca1 F4 148.83(7) . 2_766 ? 
OW5 Ca1 F4 72.39(7) . 2_766 ? 
F3 Ca1 O8 88.36(7) . 1_654 ? 
F1 Ca1 O8 104.87(6) . 1_654 ? 
F8 Ca1 O8 76.78(6) 1_554 1_654 ? 
O7 Ca1 O8 61.79(6) 2_666 1_654 ? 
OW3 Ca1 O8 150.90(8) . 1_654 ? 
OW5 Ca1 O8 124.44(7) . 1_654 ? 
F4 Ca1 O8 56.30(6) 2_766 1_654 ? 
F3 Ca1 Al1 123.32(6) . 2_766 ? 
F1 Ca1 Al1 99.23(5) . 2_766 ? 
F8 Ca1 Al1 93.93(5) 1_554 2_766 ? 
O7 Ca1 Al1 35.11(5) 2_666 2_766 ? 
OW3 Ca1 Al1 147.87(6) . 2_766 ? 
OW5 Ca1 Al1 89.30(6) . 2_766 ? 
F4 Ca1 Al1 33.33(4) 2_766 2_766 ? 
O8 Ca1 Al1 35.69(4) 1_654 2_766 ? 
F3 Ca1 P2 137.57(5) . 2_666 ? 
F1 Ca1 P2 137.51(5) . 2_666 ? 
F8 Ca1 P2 63.60(4) 1_554 2_666 ? 
O7 Ca1 P2 23.19(5) 2_666 2_666 ? 
OW3 Ca1 P2 90.94(6) . 2_666 ? 
OW5 Ca1 P2 75.88(6) . 2_666 ? 
F4 Ca1 P2 81.75(4) 2_766 2_666 ? 
O8 Ca1 P2 77.09(4) 1_654 2_666 ? 
Al1 Ca1 P2 57.41(2) 2_766 2_666 ? 
F3 Ca1 Ca3 125.14(5) . . ? 
F1 Ca1 Ca3 42.13(4) . . ? 
F8 Ca1 Ca3 158.41(5) 1_554 . ? 
O7 Ca1 Ca3 79.64(5) 2_666 . ? 
OW3 Ca1 Ca3 114.36(6) . . ? 
OW5 Ca1 Ca3 43.30(6) . . ? 
F4 Ca1 Ca3 37.57(4) 2_766 . ? 
O8 Ca1 Ca3 93.38(5) 1_654 . ? 
Al1 Ca1 Ca3 68.20(2) 2_766 . ? 
P2 Ca1 Ca3 95.67(2) 2_666 . ? 
F3 Ca1 Ca4 35.16(5) . 2_755 ? 
F1 Ca1 Ca4 119.07(5) . 2_755 ? 
F8 Ca1 Ca4 40.42(4) 1_554 2_755 ? 
O7 Ca1 Ca4 111.55(5) 2_666 2_755 ? 
OW3 Ca1 Ca4 83.06(6) . 2_755 ? 
OW5 Ca1 Ca4 159.38(6) . 2_755 ? 
F4 Ca1 Ca4 128.08(4) 2_766 2_755 ? 
O8 Ca1 Ca4 74.03(4) 1_654 2_755 ? 
Al1 Ca1 Ca4 107.33(2) 2_766 2_755 ? 
P2 Ca1 Ca4 102.49(2) 2_666 2_755 ? 
Ca3 Ca1 Ca4 154.71(2) . 2_755 ? 
F3 Ca1 H3A 92.9(9) . . ? 
F1 Ca1 H3A 89.1(7) . . ? 
F8 Ca1 H3A 90.1(6) 1_554 . ? 
O7 Ca1 H3A 111.3(10) 2_666 . ? 
OW3 Ca1 H3A 17.1(7) . . ? 
OW5 Ca1 H3A 60.7(8) . . ? 
F4 Ca1 H3A 132.5(7) 2_766 . ? 
O8 Ca1 H3A 166.0(7) 1_654 . ? 
Al1 Ca1 H3A 143.3(9) 2_766 . ? 
P2 Ca1 H3A 92.8(9) 2_666 . ? 
Ca3 Ca1 H3A 97.3(7) . . ? 
Ca4 Ca1 H3A 99.2(7) 2_755 . ? 
F5 Ca2 F6 94.15(6) . . ? 
F5 Ca2 OW1 84.66(7) . . ? 
F6 Ca2 OW1 84.12(7) . . ? 
F5 Ca2 F2 71.57(6) . . ? 
F6 Ca2 F2 157.38(6) . . ? 
OW1 Ca2 F2 77.30(7) . . ? 
F5 Ca2 O4 117.06(7) . 2_756 ? 
F6 Ca2 O4 121.87(7) . 2_756 ? 
OW1 Ca2 O4 141.93(8) . 2_756 ? 
F2 Ca2 O4 80.68(6) . 2_756 ? 
F5 Ca2 O2 147.75(7) . . ? 
F6 Ca2 O2 112.89(7) . . ? 
OW1 Ca2 O2 81.16(7) . . ? 
F2 Ca2 O2 77.11(6) . . ? 
O4 Ca2 O2 63.77(7) 2_756 . ? 
F5 Ca2 F7 151.73(7) . 2_756 ? 
F6 Ca2 F7 68.39(6) . 2_756 ? 
OW1 Ca2 F7 113.99(7) . 2_756 ? 
F2 Ca2 F7 131.29(6) . 2_756 ? 
O4 Ca2 F7 61.39(6) 2_756 2_756 ? 
O2 Ca2 F7 59.73(6) . 2_756 ? 
F5 Ca2 OW2 66.87(7) . . ? 
F6 Ca2 OW2 81.01(7) . . ? 
OW1 Ca2 OW2 146.58(8) . . ? 
F2 Ca2 OW2 107.84(7) . . ? 
O4 Ca2 OW2 70.17(7) 2_756 . ? 
O2 Ca2 OW2 132.24(7) . . ? 
F7 Ca2 OW2 87.90(7) 2_756 . ? 
F5 Ca2 Al2 153.50(5) . 2_756 ? 
F6 Ca2 Al2 103.45(5) . 2_756 ? 
OW1 Ca2 Al2 116.38(6) . 2_756 ? 
F2 Ca2 Al2 96.36(4) . 2_756 ? 
O4 Ca2 Al2 36.49(5) 2_756 2_756 ? 
O2 Ca2 Al2 37.15(5) . 2_756 ? 
F7 Ca2 Al2 35.19(4) 2_756 2_756 ? 
OW2 Ca2 Al2 96.19(6) . 2_756 ? 
F5 Ca2 P1 95.83(5) . 2_756 ? 
F6 Ca2 P1 140.41(5) . 2_756 ? 
OW1 Ca2 P1 134.90(6) . 2_756 ? 
F2 Ca2 P1 60.56(4) . 2_756 ? 
O4 Ca2 P1 24.33(5) 2_756 2_756 ? 
O2 Ca2 P1 74.80(5) . 2_756 ? 
F7 Ca2 P1 85.72(4) 2_756 2_756 ? 
OW2 Ca2 P1 68.18(5) . 2_756 ? 
Al2 Ca2 P1 58.10(2) 2_756 2_756 ? 
F5 Ca2 Ca3 37.46(4) . . ? 
F6 Ca2 Ca3 130.45(5) . . ? 
OW1 Ca2 Ca3 97.17(6) . . ? 
F2 Ca2 Ca3 41.70(4) . . ? 
O4 Ca2 Ca3 86.24(5) 2_756 . ? 
O2 Ca2 Ca3 116.25(5) . . ? 
F7 Ca2 Ca3 146.24(4) 2_756 . ? 
OW2 Ca2 Ca3 71.11(6) . . ? 
Al2 Ca2 Ca3 119.26(2) 2_756 . ? 
P1 Ca2 Ca3 62.27(2) 2_756 . ? 
F5 Ca2 Ca4 130.65(5) . 2_756 ? 
F6 Ca2 Ca4 36.58(4) . 2_756 ? 
OW1 Ca2 Ca4 90.69(6) . 2_756 ? 
F2 Ca2 Ca4 154.18(5) . 2_756 ? 
O4 Ca2 Ca4 96.07(5) 2_756 2_756 ? 
O2 Ca2 Ca4 78.52(5) . 2_756 ? 
F7 Ca2 Ca4 35.13(4) 2_756 2_756 ? 
OW2 Ca2 Ca4 94.82(6) . 2_756 ? 
Al2 Ca2 Ca4 68.37(2) 2_756 2_756 ? 
P1 Ca2 Ca4 120.23(2) 2_756 2_756 ? 
Ca3 Ca2 Ca4 164.12(2) . 2_756 ? 
F5 Ca2 H1B 97.2(9) . . ? 
F6 Ca2 H1B 96.7(8) . . ? 
OW1 Ca2 H1B 18.5(7) . . ? 
F2 Ca2 H1B 68.8(8) . . ? 
O4 Ca2 H1B 123.4(7) 2_756 . ? 
O2 Ca2 H1B 63.7(8) . . ? 
F7 Ca2 H1B 106.5(9) 2_756 . ? 
OW2 Ca2 H1B 163.6(8) . . ? 
Al2 Ca2 H1B 100.2(8) 2_756 . ? 
P1 Ca2 H1B 119.7(7) 2_756 . ? 
Ca3 Ca2 H1B 99.1(9) . . ? 
Ca4 Ca2 H1B 92.8(9) 2_756 . ? 
F4 Ca3 F5 157.70(7) 2_766 . ? 
F4 Ca3 F5 84.81(6) 2_766 2_766 ? 
F5 Ca3 F5 72.90(7) . 2_766 ? 
F4 Ca3 O3 85.86(7) 2_766 2_756 ? 
F5 Ca3 O3 89.73(7) . 2_756 ? 
F5 Ca3 O3 80.27(7) 2_766 2_756 ? 
F4 Ca3 F2 127.73(6) 2_766 . ? 
F5 Ca3 F2 71.13(6) . . ? 
F5 Ca3 F2 134.76(6) 2_766 . ? 
O3 Ca3 F2 73.10(7) 2_756 . ? 
F4 Ca3 OW2 91.61(7) 2_766 2_766 ? 
F5 Ca3 OW2 80.73(7) . 2_766 ? 
F5 Ca3 OW2 67.93(7) 2_766 2_766 ? 
O3 Ca3 OW2 148.20(8) 2_756 2_766 ? 
F2 Ca3 OW2 130.16(8) . 2_766 ? 
F4 Ca3 F1 68.83(6) 2_766 . ? 
F5 Ca3 F1 131.12(6) . . ? 
F5 Ca3 F1 145.65(7) 2_766 . ? 
O3 Ca3 F1 76.36(6) 2_756 . ? 
F2 Ca3 F1 60.00(6) . . ? 
OW2 Ca3 F1 131.81(7) 2_766 . ? 
F4 Ca3 OW5 78.11(7) 2_766 . ? 
F5 Ca3 OW5 117.71(7) . . ? 
F5 Ca3 OW5 133.16(7) 2_766 . ? 
O3 Ca3 OW5 140.12(7) 2_756 . ? 
F2 Ca3 OW5 88.31(7) . . ? 
OW2 Ca3 OW5 69.32(8) 2_766 . ? 
F1 Ca3 OW5 63.82(7) . . ? 
F4 Ca3 Al2 97.87(5) 2_766 . ? 
F5 Ca3 Al2 101.01(5) . . ? 
F5 Ca3 Al2 149.22(5) 2_766 . ? 
O3 Ca3 Al2 69.42(5) 2_756 . ? 
F2 Ca3 Al2 30.05(4) . . ? 
OW2 Ca3 Al2 142.10(6) 2_766 . ? 
F1 Ca3 Al2 30.19(4) . . ? 
OW5 Ca3 Al2 76.87(5) . . ? 
F4 Ca3 Ca2 148.35(5) 2_766 . ? 
F5 Ca3 Ca2 37.18(4) . . ? 
F5 Ca3 Ca2 93.81(5) 2_766 . ? 
O3 Ca3 Ca2 62.84(5) 2_756 . ? 
F2 Ca3 Ca2 41.47(4) . . ? 
OW2 Ca3 Ca2 117.20(6) 2_766 . ? 
F1 Ca3 Ca2 97.46(4) . . ? 
OW5 Ca3 Ca2 122.59(6) . . ? 
Al2 Ca3 Ca2 68.03(2) . . ? 
F4 Ca3 Ca1 45.48(5) 2_766 . ? 
F5 Ca3 Ca1 156.09(5) . . ? 
F5 Ca3 Ca1 129.00(5) 2_766 . ? 
O3 Ca3 Ca1 102.52(5) 2_756 . ? 
F2 Ca3 Ca1 92.64(4) . . ? 
OW2 Ca3 Ca1 98.00(6) 2_766 . ? 
F1 Ca3 Ca1 37.15(4) . . ? 
OW5 Ca3 Ca1 42.15(5) . . ? 
Al2 Ca3 Ca1 65.420(19) . . ? 
Ca2 Ca3 Ca1 133.34(2) . . ? 
F4 Ca3 Ca3 120.92(5) 2_766 2_766 ? 
F5 Ca3 Ca3 36.79(4) . 2_766 ? 
F5 Ca3 Ca3 36.11(4) 2_766 2_766 ? 
O3 Ca3 Ca3 83.75(5) 2_756 2_766 ? 
F2 Ca3 Ca3 103.99(5) . 2_766 ? 
OW2 Ca3 Ca3 70.45(6) 2_766 2_766 ? 
F1 Ca3 Ca3 157.34(5) . 2_766 ? 
OW5 Ca3 Ca3 135.67(6) . 2_766 ? 
Al2 Ca3 Ca3 131.00(3) . 2_766 ? 
Ca2 Ca3 Ca3 63.28(2) . 2_766 ? 
Ca1 Ca3 Ca3 163.33(3) . 2_766 ? 
F3 Ca4 OW4 90.77(9) . 2_756 ? 
F3 Ca4 F3 73.45(7) . 2_755 ? 
OW4 Ca4 F3 99.31(10) 2_756 2_755 ? 
F3 Ca4 F7 86.67(6) . . ? 
OW4 Ca4 F7 90.87(9) 2_756 . ? 
F3 Ca4 F7 157.67(7) 2_755 . ? 
F3 Ca4 O5 101.85(8) . 2_656 ? 
OW4 Ca4 O5 167.28(9) 2_756 2_656 ? 
F3 Ca4 O5 86.00(7) 2_755 2_656 ? 
F7 Ca4 O5 88.28(7) . 2_656 ? 
F3 Ca4 F6 155.18(6) . 2_756 ? 
OW4 Ca4 F6 83.05(8) 2_756 2_756 ? 
F3 Ca4 F6 131.22(6) 2_755 2_756 ? 
F7 Ca4 F6 69.49(6) . 2_756 ? 
O5 Ca4 F6 84.76(7) 2_656 2_756 ? 
F3 Ca4 F8 143.38(6) . 2_756 ? 
OW4 Ca4 F8 87.69(8) 2_756 2_756 ? 
F3 Ca4 F8 70.73(6) 2_755 2_756 ? 
F7 Ca4 F8 129.92(6) . 2_756 ? 
O5 Ca4 F8 83.15(6) 2_656 2_756 ? 
F6 Ca4 F8 60.65(5) 2_756 2_756 ? 
F3 Ca4 Al1 173.87(5) . 2_756 ? 
OW4 Ca4 Al1 91.51(7) 2_756 2_756 ? 
F3 Ca4 Al1 100.55(5) 2_755 2_756 ? 
F7 Ca4 Al1 98.98(5) . 2_756 ? 
O5 Ca4 Al1 76.10(5) 2_656 2_756 ? 
F6 Ca4 Al1 30.91(4) 2_756 2_756 ? 
F8 Ca4 Al1 31.14(4) 2_756 2_756 ? 
F3 Ca4 P2 120.77(6) . 2_656 ? 
OW4 Ca4 P2 146.97(7) 2_756 2_656 ? 
F3 Ca4 P2 82.31(5) 2_755 2_656 ? 
F7 Ca4 P2 99.88(5) . 2_656 ? 
O5 Ca4 P2 21.92(5) 2_656 2_656 ? 
F6 Ca4 P2 71.96(5) 2_756 2_656 ? 
F8 Ca4 P2 61.48(4) 2_756 2_656 ? 
Al1 Ca4 P2 56.12(2) 2_756 2_656 ? 
F3 Ca4 Ca4 37.28(5) . 2_755 ? 
OW4 Ca4 Ca4 96.34(8) 2_756 2_755 ? 
F3 Ca4 Ca4 36.17(4) 2_755 2_755 ? 
F7 Ca4 Ca4 123.28(5) . 2_755 ? 
O5 Ca4 Ca4 94.72(6) 2_656 2_755 ? 
F6 Ca4 Ca4 167.23(5) 2_756 2_755 ? 
F8 Ca4 Ca4 106.60(5) 2_756 2_755 ? 
Al1 Ca4 Ca4 136.71(3) 2_756 2_755 ? 
P2 Ca4 Ca4 103.32(3) 2_656 2_755 ? 
F3 Ca4 Ca1 107.36(5) . 2_755 ? 
OW4 Ca4 Ca1 101.31(8) 2_756 2_755 ? 
F3 Ca4 Ca1 34.00(4) 2_755 2_755 ? 
F7 Ca4 Ca1 161.09(5) . 2_755 ? 
O5 Ca4 Ca1 76.64(5) 2_656 2_755 ? 
F6 Ca4 Ca1 97.43(4) 2_756 2_755 ? 
F8 Ca4 Ca1 37.86(4) 2_756 2_755 ? 
Al1 Ca4 Ca1 66.60(2) 2_756 2_755 ? 
P2 Ca4 Ca1 62.244(19) 2_656 2_755 ? 
Ca4 Ca4 Ca1 70.11(2) 2_755 2_755 ? 
F3 Ca4 Ca2 120.90(5) . 2_756 ? 
OW4 Ca4 Ca2 74.42(8) 2_756 2_756 ? 
F3 Ca4 Ca2 163.79(5) 2_755 2_756 ? 
F7 Ca4 Ca2 38.54(4) . 2_756 ? 
O5 Ca4 Ca2 97.35(5) 2_656 2_756 ? 
F6 Ca4 Ca2 34.32(4) 2_756 2_756 ? 
F8 Ca4 Ca2 93.84(4) 2_756 2_756 ? 
Al1 Ca4 Ca2 65.217(19) 2_756 2_756 ? 
P2 Ca4 Ca2 94.86(2) 2_656 2_756 ? 
Ca4 Ca4 Ca2 157.36(3) 2_755 2_756 ? 
Ca1 Ca4 Ca2 131.44(2) 2_755 2_756 ? 
F4 Al1 F8 172.87(9) . . ? 
F4 Al1 F6 91.38(8) . . ? 
F8 Al1 F6 85.85(8) . . ? 
F4 Al1 O6 92.35(9) . . ? 
F8 Al1 O6 94.29(9) . . ? 
F6 Al1 O6 91.63(9) . . ? 
F4 Al1 O7 84.33(9) . 1_655 ? 
F8 Al1 O7 89.13(9) . 1_655 ? 
F6 Al1 O7 90.57(9) . 1_655 ? 
O6 Al1 O7 176.06(10) . 1_655 ? 
F4 Al1 O8 85.61(9) . 2_667 ? 
F8 Al1 O8 96.80(9) . 2_667 ? 
F6 Al1 O8 175.79(10) . 2_667 ? 
O6 Al1 O8 91.44(9) . 2_667 ? 
O7 Al1 O8 86.20(9) 1_655 2_667 ? 
F4 Al1 Ca1 54.27(6) . 2_766 ? 
F8 Al1 Ca1 122.01(7) . 2_766 ? 
F6 Al1 Ca1 120.66(7) . 2_766 ? 
O6 Al1 Ca1 130.63(7) . 2_766 ? 
O7 Al1 Ca1 45.49(6) 1_655 2_766 ? 
O8 Al1 Ca1 55.14(7) 2_667 2_766 ? 
F4 Al1 Ca4 130.48(6) . 2_756 ? 
F8 Al1 Ca4 44.85(6) . 2_756 ? 
F6 Al1 Ca4 43.25(6) . 2_756 ? 
O6 Al1 Ca4 105.02(7) . 2_756 ? 
O7 Al1 Ca4 78.80(6) 1_655 2_756 ? 
O8 Al1 Ca4 138.24(7) 2_667 2_756 ? 
Ca1 Al1 Ca4 124.21(3) 2_766 2_756 ? 
F1 Al2 F2 86.77(8) . . ? 
F1 Al2 F7 92.02(8) . . ? 
F2 Al2 F7 175.22(9) . . ? 
F1 Al2 O1 92.93(9) . 2_656 ? 
F2 Al2 O1 95.44(9) . 2_656 ? 
F7 Al2 O1 89.24(9) . 2_656 ? 
F1 Al2 O4 175.92(10) . . ? 
F2 Al2 O4 94.74(9) . . ? 
F7 Al2 O4 86.16(9) . . ? 
O1 Al2 O4 90.70(10) 2_656 . ? 
F1 Al2 O2 89.51(9) . 2_756 ? 
F2 Al2 O2 92.48(9) . 2_756 ? 
F7 Al2 O2 82.88(9) . 2_756 ? 
O1 Al2 O2 171.83(10) 2_656 2_756 ? 
O4 Al2 O2 86.64(9) . 2_756 ? 
F1 Al2 Ca2 125.16(7) . 2_756 ? 
F2 Al2 Ca2 125.31(7) . 2_756 ? 
F7 Al2 Ca2 52.14(6) . 2_756 ? 
O1 Al2 Ca2 121.66(7) 2_656 2_756 ? 
O4 Al2 Ca2 51.02(6) . 2_756 ? 
O2 Al2 Ca2 51.21(6) 2_756 2_756 ? 
F1 Al2 Ca3 44.91(6) . . ? 
F2 Al2 Ca3 42.27(6) . . ? 
F7 Al2 Ca3 135.79(7) . . ? 
O1 Al2 Ca3 100.52(7) 2_656 . ? 
O4 Al2 Ca3 136.02(7) . . ? 
O2 Al2 Ca3 86.70(7) 2_756 . ? 
Ca2 Al2 Ca3 137.81(3) 2_756 . ? 
O1 P1 O2 108.04(12) . . ? 
O1 P1 O4 112.11(12) . . ? 
O2 P1 O4 108.92(12) . . ? 
O1 P1 O3 110.66(12) . . ? 
O2 P1 O3 110.58(12) . . ? 
O4 P1 O3 106.54(11) . . ? 
O1 P1 Ca2 148.96(9) . 2_756 ? 
O2 P1 Ca2 97.91(8) . 2_756 ? 
O4 P1 Ca2 41.03(8) . 2_756 ? 
O3 P1 Ca2 74.17(8) . 2_756 ? 
O6 P2 O5 111.65(12) . . ? 
O6 P2 O7 105.60(12) . . ? 
O5 P2 O7 109.52(12) . . ? 
O6 P2 O8 111.84(12) . . ? 
O5 P2 O8 108.78(11) . . ? 
O7 P2 O8 109.39(11) . . ? 
O6 P2 Ca1 75.81(8) . 2_666 ? 
O5 P2 Ca1 142.73(9) . 2_666 ? 
O7 P2 Ca1 37.21(8) . 2_666 ? 
O8 P2 Ca1 100.98(8) . 2_666 ? 
O6 P2 Ca4 142.76(9) . 2_656 ? 
O5 P2 Ca4 34.81(8) . 2_656 ? 
O7 P2 Ca4 82.72(8) . 2_656 ? 
O8 P2 Ca4 98.59(8) . 2_656 ? 
Ca1 P2 Ca4 119.92(3) 2_666 2_656 ? 
Al2 F1 Ca1 143.67(10) . . ? 
Al2 F1 Ca3 104.90(8) . . ? 
Ca1 F1 Ca3 100.72(6) . . ? 
Al2 F2 Ca2 138.31(9) . . ? 
Al2 F2 Ca3 107.67(8) . . ? 
Ca2 F2 Ca3 96.83(6) . . ? 
Ca1 F3 Ca4 142.36(9) . . ? 
Ca1 F3 Ca4 110.84(7) . 2_755 ? 
Ca4 F3 Ca4 106.54(7) . 2_755 ? 
Al1 F4 Ca3 148.88(9) . 2_766 ? 
Al1 F4 Ca1 92.40(7) . 2_766 ? 
Ca3 F4 Ca1 96.96(6) 2_766 2_766 ? 
Ca2 F5 Ca3 105.36(7) . . ? 
Ca2 F5 Ca3 113.70(8) . 2_766 ? 
Ca3 F5 Ca3 107.10(7) . 2_766 ? 
Al1 F6 Ca2 144.96(9) . . ? 
Al1 F6 Ca4 105.84(8) . 2_756 ? 
Ca2 F6 Ca4 109.09(7) . 2_756 ? 
Al2 F7 Ca4 148.61(9) . . ? 
Al2 F7 Ca2 92.67(7) . 2_756 ? 
Ca4 F7 Ca2 106.33(7) . 2_756 ? 
Al1 F8 Ca1 141.72(9) . 1_556 ? 
Al1 F8 Ca4 104.01(8) . 2_756 ? 
Ca1 F8 Ca4 101.72(6) 1_556 2_756 ? 
P1 O1 Al2 146.83(14) . 2_656 ? 
P1 O2 Al2 129.68(12) . 2_756 ? 
P1 O2 Ca2 130.08(11) . . ? 
Al2 O2 Ca2 91.64(8) 2_756 . ? 
P1 O3 Ca3 133.18(12) . 2_756 ? 
P1 O4 Al2 137.61(13) . . ? 
P1 O4 Ca2 114.65(11) . 2_756 ? 
Al2 O4 Ca2 92.49(8) . 2_756 ? 
P2 O5 Ca4 123.28(12) . 2_656 ? 
P2 O6 Al1 144.60(14) . . ? 
P2 O7 Al1 136.66(13) . 1_455 ? 
P2 O7 Ca1 119.60(11) . 2_666 ? 
Al1 O7 Ca1 99.39(8) 1_455 2_666 ? 
P2 O8 Al1 128.97(12) . 2_667 ? 
P2 O8 Ca1 119.65(11) . 1_456 ? 
Al1 O8 Ca1 89.17(8) 2_667 1_456 ? 
Ca2 OW1 H1A 115(3) . . ? 
Ca2 OW1 H1B 105(3) . . ? 
H1A OW1 H1B 103(3) . . ? 
Ca3 OW2 Ca2 99.72(9) 2_766 . ? 
Ca3 OW2 H2A 133(3) 2_766 . ? 
Ca2 OW2 H2A 101(3) . . ? 
Ca3 OW2 H2B 107(3) 2_766 . ? 
Ca2 OW2 H2B 101(3) . . ? 
H2A OW2 H2B 110(3) . . ? 
Ca1 OW3 H3A 104(3) . . ? 
Ca1 OW3 H3B 107(3) . . ? 
H3A OW3 H3B 118(4) . . ? 
Ca4 OW4 H4A 127(3) 2_756 . ? 
Ca4 OW4 H4B 123(3) 2_756 . ? 
H4A OW4 H4B 109(3) . . ? 
Ca1 OW5 Ca3 94.54(8) . . ? 
Ca1 OW5 H5A 101(3) . . ? 
Ca3 OW5 H5A 124(3) . . ? 
Ca1 OW5 H5B 112(3) . . ? 
Ca3 OW5 H5B 115(3) . . ? 
H5A OW5 H5B 107(3) . . ? 
 
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 
OW1 H1A O5  0.90(3) 1.85(3) 2.741(3) 167(5) . 
OW1 H1B O1  0.90(3) 2.04(3) 2.929(3) 167(4) . 
OW4 H4B O5  0.89(3) 1.82(3) 2.696(3) 165(5) . 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              27.47 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.418 
_refine_diff_density_min   -0.614 
_refine_diff_density_rms    0.111 
