data_carlhintzeite _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H2 Al Ca2 F7 O' _chemical_formula_weight 258.16 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' '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+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 9.4227(4) _cell_length_b 6.9670(5) _cell_length_c 9.2671(7) _cell_angle_alpha 90.974(6) _cell_angle_beta 104.802(5) _cell_angle_gamma 90.026(6) _cell_volume 588.08(7) _cell_formula_units_Z 4 _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 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.916 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 504 _exptl_absorpt_coefficient_mu 2.179 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9179 _exptl_absorpt_correction_T_max 0.9577 _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 6126 _diffrn_reflns_av_R_equivalents 0.0546 _diffrn_reflns_av_sigmaI/netI 0.0301 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 3.69 _diffrn_reflns_theta_max 23.24 _reflns_number_total 841 _reflns_number_gt 732 _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 F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0522P)^2^+0.5616P] where P=(Fo^2^+2Fc^2^)/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 841 _refine_ls_number_parameters 109 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0388 _refine_ls_R_factor_gt 0.0322 _refine_ls_wR_factor_ref 0.0814 _refine_ls_wR_factor_gt 0.0782 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.055 _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 0.58447(8) 0.99988(11) 0.35406(8) 0.0124(3) Uani 1 1 d . . . Ca2 Ca 0.15860(8) 0.00061(11) 0.20308(8) 0.0132(3) Uani 1 1 d . . . Al1 Al 0.5000 0.0000 0.0000 0.0118(4) Uani 1 2 d S . . Al2 Al 0.0000 0.0000 0.5000 0.0104(4) Uani 1 2 d S . . F1 F 0.3830(3) 0.0293(4) 0.1242(2) 0.0234(6) Uani 1 1 d . . . F2 F 0.6195(2) 0.1794(3) 0.1143(3) 0.0192(6) Uani 1 1 d . . . F3 F 0.6020(2) 0.8208(3) 0.1247(2) 0.0178(6) Uani 1 1 d . . . F4 F 0.8251(2) 0.0012(4) 0.3695(2) 0.0219(6) Uani 1 1 d . . . F5 F 0.5654(2) 0.6760(3) 0.3878(2) 0.0169(5) Uani 1 1 d . . . F6 F 0.5626(2) 0.3232(3) 0.3821(2) 0.0175(6) Uani 1 1 d . . . F7 F 0.3564(2) 0.9934(3) 0.3963(2) 0.0186(6) Uani 1 1 d . . . OW O 0.8927(3) 0.9824(4) 0.0868(3) 0.0224(7) Uani 1 1 d D . . H1 H 0.852(5) 1.091(4) 0.104(6) 0.050 Uiso 1 1 d D . . H2 H 0.845(5) 0.882(5) 0.108(6) 0.050 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ca1 0.0111(5) 0.0142(5) 0.0121(5) 0.0003(3) 0.0035(4) 0.0001(3) Ca2 0.0111(5) 0.0156(5) 0.0125(5) 0.0009(3) 0.0024(4) 0.0004(3) Al1 0.0120(9) 0.0153(9) 0.0082(9) 0.0001(7) 0.0028(7) -0.0004(7) Al2 0.0082(9) 0.0137(9) 0.0096(9) 0.0009(7) 0.0028(7) 0.0009(6) F1 0.0166(12) 0.0413(15) 0.0136(13) 0.0000(11) 0.0063(10) -0.0004(11) F2 0.0187(12) 0.0180(12) 0.0187(13) -0.0020(10) 0.0010(10) -0.0001(10) F3 0.0226(13) 0.0137(12) 0.0145(13) 0.0008(9) 0.0002(10) 0.0013(9) F4 0.0099(12) 0.0401(15) 0.0147(13) 0.0015(10) 0.0015(10) 0.0016(10) F5 0.0235(13) 0.0136(11) 0.0173(13) 0.0015(9) 0.0119(10) -0.0009(10) F6 0.0235(13) 0.0158(12) 0.0162(13) -0.0003(10) 0.0106(10) -0.0005(10) F7 0.0111(12) 0.0323(14) 0.0122(12) 0.0018(10) 0.0024(10) 0.0001(10) OW 0.0161(16) 0.0332(18) 0.0176(17) 0.0019(14) 0.0036(13) -0.0001(14) _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 F4 2.235(2) 1_565 ? Ca1 F7 2.236(2) 3_676 ? Ca1 F6 2.278(2) 1_565 ? Ca1 F7 2.281(2) . ? Ca1 F5 2.297(2) . ? Ca1 F1 2.476(2) 1_565 ? Ca1 F3 2.488(2) . ? Ca1 F2 2.660(2) 1_565 ? Ca1 Al1 3.1725(8) 1_565 ? Ca1 Ca1 3.4715(15) 3_676 ? Ca1 Ca2 3.8576(11) 2 ? Ca1 Ca2 3.8977(10) 1_565 ? Ca2 F7 2.232(2) 1_545 ? Ca2 F2 2.367(2) 2_445 ? Ca2 F3 2.376(2) 2_445 ? Ca2 F1 2.417(2) . ? Ca2 F5 2.427(2) 2_445 ? Ca2 F6 2.436(2) 2_445 ? Ca2 OW 2.464(3) 1_445 ? Ca2 OW 2.610(3) 3_665 ? Ca2 Al2 3.4506(8) . ? Ca2 Ca1 3.8576(11) 2_445 ? Ca2 Ca1 3.8977(10) 1_545 ? Ca2 Ca1 3.9088(11) 2_435 ? Al1 F1 1.795(2) 3_655 ? Al1 F1 1.795(2) . ? Al1 F2 1.816(2) 3_655 ? Al1 F2 1.816(2) . ? Al1 F3 1.817(2) 3_665 ? Al1 F3 1.817(2) 1_545 ? Al1 Ca1 3.1725(8) 3_665 ? Al1 Ca1 3.1725(8) 1_545 ? Al2 F4 1.778(2) 3_656 ? Al2 F4 1.778(2) 1_455 ? Al2 F5 1.826(2) 4_556 ? Al2 F5 1.826(2) 2_445 ? Al2 F6 1.828(2) 4_556 ? Al2 F6 1.828(2) 2_445 ? Al2 Ca2 3.4506(8) 3_556 ? F1 Ca1 2.476(2) 1_545 ? F2 Ca2 2.367(2) 2 ? F2 Ca1 2.660(2) 1_545 ? F3 Al1 1.817(2) 1_565 ? F3 Ca2 2.376(2) 2 ? F4 Al2 1.778(2) 1_655 ? F4 Ca1 2.235(2) 1_545 ? F4 H2 2.60(5) 1_545 ? F4 H1 2.62(5) 1_545 ? F4 OW 2.851(4) 1_545 ? F5 Al2 1.826(2) 2 ? F5 Ca2 2.427(2) 2 ? F6 Al2 1.828(2) 2 ? F6 Ca1 2.278(2) 1_545 ? F6 Ca2 2.436(2) 2 ? F7 Ca2 2.232(2) 1_565 ? F7 Ca1 2.236(2) 3_676 ? OW Ca2 2.464(3) 1_665 ? OW Ca2 2.610(3) 3_665 ? OW H1 0.88(3) . ? OW H2 0.88(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 F4 Ca1 F7 87.31(8) 1_565 3_676 ? F4 Ca1 F6 96.32(9) 1_565 1_565 ? F7 Ca1 F6 83.39(8) 3_676 1_565 ? F4 Ca1 F7 166.84(9) 1_565 . ? F7 Ca1 F7 79.58(9) 3_676 . ? F6 Ca1 F7 83.43(8) 1_565 . ? F4 Ca1 F5 96.15(9) 1_565 . ? F7 Ca1 F5 82.51(8) 3_676 . ? F6 Ca1 F5 160.67(8) 1_565 . ? F7 Ca1 F5 81.08(8) . . ? F4 Ca1 F1 126.66(8) 1_565 1_565 ? F7 Ca1 F1 145.37(8) 3_676 1_565 ? F6 Ca1 F1 85.97(8) 1_565 1_565 ? F7 Ca1 F1 66.49(8) . 1_565 ? F5 Ca1 F1 98.28(8) . 1_565 ? F4 Ca1 F3 76.62(8) 1_565 . ? F7 Ca1 F3 146.26(8) 3_676 . ? F6 Ca1 F3 127.27(8) 1_565 . ? F7 Ca1 F3 114.00(8) . . ? F5 Ca1 F3 70.20(7) . . ? F1 Ca1 F3 61.09(7) 1_565 . ? F4 Ca1 F2 73.26(8) 1_565 1_565 ? F7 Ca1 F2 144.17(8) 3_676 1_565 ? F6 Ca1 F2 69.62(7) 1_565 1_565 ? F7 Ca1 F2 118.52(8) . 1_565 ? F5 Ca1 F2 128.41(8) . 1_565 ? F1 Ca1 F2 57.72(7) 1_565 1_565 ? F3 Ca1 F2 58.20(7) . 1_565 ? F4 Ca1 Al1 92.79(6) 1_565 1_565 ? F7 Ca1 Al1 178.79(7) 3_676 1_565 ? F6 Ca1 Al1 95.40(6) 1_565 1_565 ? F7 Ca1 Al1 100.34(6) . 1_565 ? F5 Ca1 Al1 98.68(6) . 1_565 ? F1 Ca1 Al1 34.33(5) 1_565 1_565 ? F3 Ca1 Al1 34.85(5) . 1_565 ? F2 Ca1 Al1 34.89(5) 1_565 1_565 ? F4 Ca1 Ca1 127.57(7) 1_565 3_676 ? F7 Ca1 Ca1 40.26(6) 3_676 3_676 ? F6 Ca1 Ca1 81.41(6) 1_565 3_676 ? F7 Ca1 Ca1 39.32(6) . 3_676 ? F5 Ca1 Ca1 79.29(6) . 3_676 ? F1 Ca1 Ca1 105.54(6) 1_565 3_676 ? F3 Ca1 Ca1 143.41(6) . 3_676 ? F2 Ca1 Ca1 146.73(6) 1_565 3_676 ? Al1 Ca1 Ca1 139.64(4) 1_565 3_676 ? F4 Ca1 Ca2 75.58(7) 1_565 2 ? F7 Ca1 Ca2 110.95(6) 3_676 2 ? F6 Ca1 Ca2 162.77(6) 1_565 2 ? F7 Ca1 Ca2 107.95(6) . 2 ? F5 Ca1 Ca2 36.39(5) . 2 ? F1 Ca1 Ca2 86.89(6) 1_565 2 ? F3 Ca1 Ca2 36.53(5) . 2 ? F2 Ca1 Ca2 93.33(5) 1_565 2 ? Al1 Ca1 Ca2 70.238(19) 1_565 2 ? Ca1 Ca1 Ca2 115.65(3) 3_676 2 ? F4 Ca1 Ca2 163.24(7) 1_565 1_565 ? F7 Ca1 Ca2 109.43(6) 3_676 1_565 ? F6 Ca1 Ca2 85.31(6) 1_565 1_565 ? F7 Ca1 Ca2 29.91(5) . 1_565 ? F5 Ca1 Ca2 87.00(6) . 1_565 ? F1 Ca1 Ca2 36.66(5) 1_565 1_565 ? F3 Ca1 Ca2 89.09(6) . 1_565 ? F2 Ca1 Ca2 91.87(5) 1_565 1_565 ? Al1 Ca1 Ca2 70.454(19) 1_565 1_565 ? Ca1 Ca1 Ca2 69.19(3) 3_676 1_565 ? Ca2 Ca1 Ca2 98.17(2) 2 1_565 ? F7 Ca2 F2 105.57(9) 1_545 2_445 ? F7 Ca2 F3 110.85(9) 1_545 2_445 ? F2 Ca2 F3 141.07(8) 2_445 2_445 ? F7 Ca2 F1 68.27(8) 1_545 . ? F2 Ca2 F1 92.73(8) 2_445 . ? F3 Ca2 F1 88.31(8) 2_445 . ? F7 Ca2 F5 80.24(8) 1_545 2_445 ? F2 Ca2 F5 130.89(8) 2_445 2_445 ? F3 Ca2 F5 70.01(7) 2_445 2_445 ? F1 Ca2 F5 132.24(8) . 2_445 ? F7 Ca2 F6 79.29(8) 1_545 2_445 ? F2 Ca2 F6 72.38(8) 2_445 2_445 ? F3 Ca2 F6 127.19(8) 2_445 2_445 ? F1 Ca2 F6 139.22(8) . 2_445 ? F5 Ca2 F6 60.70(7) 2_445 2_445 ? F7 Ca2 OW 153.73(9) 1_545 1_445 ? F2 Ca2 OW 75.91(9) 2_445 1_445 ? F3 Ca2 OW 77.50(9) 2_445 1_445 ? F1 Ca2 OW 137.92(9) . 1_445 ? F5 Ca2 OW 79.59(9) 2_445 1_445 ? F6 Ca2 OW 76.23(9) 2_445 1_445 ? F7 Ca2 OW 136.47(9) 1_545 3_665 ? F2 Ca2 OW 74.34(9) 2_445 3_665 ? F3 Ca2 OW 70.00(9) 2_445 3_665 ? F1 Ca2 OW 68.26(8) . 3_665 ? F5 Ca2 OW 133.60(9) 2_445 3_665 ? F6 Ca2 OW 136.89(9) 2_445 3_665 ? OW Ca2 OW 69.66(11) 1_445 3_665 ? F7 Ca2 Al2 78.63(6) 1_545 . ? F2 Ca2 Al2 101.70(6) 2_445 . ? F3 Ca2 Al2 98.52(6) 2_445 . ? F1 Ca2 Al2 146.41(6) . . ? F5 Ca2 Al2 30.29(5) 2_445 . ? F6 Ca2 Al2 30.42(5) 2_445 . ? OW Ca2 Al2 75.45(7) 1_445 . ? OW Ca2 Al2 144.83(7) 3_665 . ? F7 Ca2 Ca1 86.17(6) 1_545 2_445 ? F2 Ca2 Ca1 160.22(6) 2_445 2_445 ? F3 Ca2 Ca1 38.55(5) 2_445 2_445 ? F1 Ca2 Ca1 106.55(6) . 2_445 ? F5 Ca2 Ca1 34.15(5) 2_445 2_445 ? F6 Ca2 Ca1 94.85(6) 2_445 2_445 ? OW Ca2 Ca1 86.53(8) 1_445 2_445 ? OW Ca2 Ca1 108.29(7) 3_665 2_445 ? Al2 Ca2 Ca1 64.436(17) . 2_445 ? F7 Ca2 Ca1 30.64(6) 1_545 1_545 ? F2 Ca2 Ca1 99.89(6) 2_445 1_545 ? F3 Ca2 Ca1 104.32(6) 2_445 1_545 ? F1 Ca2 Ca1 37.72(6) . 1_545 ? F5 Ca2 Ca1 105.99(6) 2_445 1_545 ? F6 Ca2 Ca1 106.20(6) 2_445 1_545 ? OW Ca2 Ca1 174.43(8) 1_445 1_545 ? OW Ca2 Ca1 105.83(7) 3_665 1_545 ? Al2 Ca2 Ca1 109.25(2) . 1_545 ? Ca1 Ca2 Ca1 98.17(2) 2_445 1_545 ? F7 Ca2 Ca1 82.48(6) 1_545 2_435 ? F2 Ca2 Ca1 41.76(6) 2_445 2_435 ? F3 Ca2 Ca1 155.63(6) 2_445 2_435 ? F1 Ca2 Ca1 115.91(6) . 2_435 ? F5 Ca2 Ca1 93.40(5) 2_445 2_435 ? F6 Ca2 Ca1 32.72(5) 2_445 2_435 ? OW Ca2 Ca1 82.10(8) 1_445 2_435 ? OW Ca2 Ca1 114.95(7) 3_665 2_435 ? Al2 Ca2 Ca1 63.136(17) . 2_435 ? Ca1 Ca2 Ca1 127.55(3) 2_445 2_435 ? Ca1 Ca2 Ca1 97.25(2) 1_545 2_435 ? F1 Al1 F1 180.0 3_655 . ? F1 Al1 F2 86.96(10) 3_655 3_655 ? F1 Al1 F2 93.04(10) . 3_655 ? F1 Al1 F2 93.04(10) 3_655 . ? F1 Al1 F2 86.96(10) . . ? F2 Al1 F2 179.999(1) 3_655 . ? F1 Al1 F3 88.61(10) 3_655 3_665 ? F1 Al1 F3 91.39(10) . 3_665 ? F2 Al1 F3 87.36(9) 3_655 3_665 ? F2 Al1 F3 92.64(9) . 3_665 ? F1 Al1 F3 91.39(10) 3_655 1_545 ? F1 Al1 F3 88.61(10) . 1_545 ? F2 Al1 F3 92.64(9) 3_655 1_545 ? F2 Al1 F3 87.36(9) . 1_545 ? F3 Al1 F3 180.0(2) 3_665 1_545 ? F1 Al1 Ca1 51.08(7) 3_655 3_665 ? F1 Al1 Ca1 128.92(7) . 3_665 ? F2 Al1 Ca1 56.95(7) 3_655 3_665 ? F2 Al1 Ca1 123.05(7) . 3_665 ? F3 Al1 Ca1 51.51(7) 3_665 3_665 ? F3 Al1 Ca1 128.49(7) 1_545 3_665 ? F1 Al1 Ca1 128.92(7) 3_655 1_545 ? F1 Al1 Ca1 51.08(7) . 1_545 ? F2 Al1 Ca1 123.05(7) 3_655 1_545 ? F2 Al1 Ca1 56.95(7) . 1_545 ? F3 Al1 Ca1 128.49(7) 3_665 1_545 ? F3 Al1 Ca1 51.51(7) 1_545 1_545 ? Ca1 Al1 Ca1 180.00(4) 3_665 1_545 ? F4 Al2 F4 180.0 3_656 1_455 ? F4 Al2 F5 89.47(10) 3_656 4_556 ? F4 Al2 F5 90.53(10) 1_455 4_556 ? F4 Al2 F5 90.53(10) 3_656 2_445 ? F4 Al2 F5 89.47(10) 1_455 2_445 ? F5 Al2 F5 180.0 4_556 2_445 ? F4 Al2 F6 89.39(10) 3_656 4_556 ? F4 Al2 F6 90.61(10) 1_455 4_556 ? F5 Al2 F6 84.52(9) 4_556 4_556 ? F5 Al2 F6 95.48(9) 2_445 4_556 ? F4 Al2 F6 90.61(10) 3_656 2_445 ? F4 Al2 F6 89.39(10) 1_455 2_445 ? F5 Al2 F6 95.48(9) 4_556 2_445 ? F5 Al2 F6 84.52(9) 2_445 2_445 ? F6 Al2 F6 180.0 4_556 2_445 ? F4 Al2 Ca2 91.57(7) 3_656 . ? F4 Al2 Ca2 88.43(7) 1_455 . ? F5 Al2 Ca2 137.89(7) 4_556 . ? F5 Al2 Ca2 42.11(7) 2_445 . ? F6 Al2 Ca2 137.57(7) 4_556 . ? F6 Al2 Ca2 42.43(7) 2_445 . ? F4 Al2 Ca2 88.43(7) 3_656 3_556 ? F4 Al2 Ca2 91.57(7) 1_455 3_556 ? F5 Al2 Ca2 42.11(7) 4_556 3_556 ? F5 Al2 Ca2 137.89(7) 2_445 3_556 ? F6 Al2 Ca2 42.43(7) 4_556 3_556 ? F6 Al2 Ca2 137.57(7) 2_445 3_556 ? Ca2 Al2 Ca2 180.00(2) . 3_556 ? Al1 F1 Ca2 155.91(13) . . ? Al1 F1 Ca1 94.59(10) . 1_545 ? Ca2 F1 Ca1 105.62(8) . 1_545 ? Al1 F2 Ca2 149.09(12) . 2 ? Al1 F2 Ca1 88.16(9) . 1_545 ? Ca2 F2 Ca1 101.90(8) 2 1_545 ? Al1 F3 Ca2 153.46(12) 1_565 2 ? Al1 F3 Ca1 93.64(9) 1_565 . ? Ca2 F3 Ca1 104.92(8) 2 . ? Al2 F4 Ca1 142.43(12) 1_655 1_545 ? Al2 F4 H2 110.7(11) 1_655 1_545 ? Ca1 F4 H2 104.7(11) 1_545 1_545 ? Al2 F4 H1 110.4(11) 1_655 1_545 ? Ca1 F4 H1 106.2(11) 1_545 1_545 ? H2 F4 H1 32.4(6) 1_545 1_545 ? Al2 F4 OW 103.79(11) 1_655 1_545 ? Ca1 F4 OW 113.71(10) 1_545 1_545 ? H2 F4 OW 17.8(6) 1_545 1_545 ? H1 F4 OW 17.8(6) 1_545 1_545 ? Al2 F5 Ca1 142.91(11) 2 . ? Al2 F5 Ca2 107.60(9) 2 2 ? Ca1 F5 Ca2 109.45(9) . 2 ? Al2 F6 Ca1 140.85(11) 2 1_545 ? Al2 F6 Ca2 107.16(10) 2 2 ? Ca1 F6 Ca2 111.96(9) 1_545 2 ? Ca2 F7 Ca1 139.98(11) 1_565 3_676 ? Ca2 F7 Ca1 119.45(10) 1_565 . ? Ca1 F7 Ca1 100.42(9) 3_676 . ? Ca2 OW Ca2 110.34(11) 1_665 3_665 ? Ca2 OW H1 109(3) 1_665 . ? Ca2 OW H1 99(4) 3_665 . ? Ca2 OW H2 117(4) 1_665 . ? Ca2 OW H2 108(4) 3_665 . ? H1 OW H2 111(4) . . ? 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 OW H1 F2 0.88(3) 2.30(4) 2.983(4) 135(4) 1_565 OW H2 F3 0.88(3) 2.38(4) 3.066(4) 135(4) . OW H2 F1 0.88(3) 2.49(3) 3.185(4) 137(4) 2 OW H2 F4 0.88(3) 2.60(5) 2.851(4) 97(4) 1_565 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 23.24 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.565 _refine_diff_density_min -0.354 _refine_diff_density_rms 0.113