data_schüllerite

_publ_section_title              'revision of the crystal structure and chemical formula of schüllerite'
_publ_requested_journal          'Can. Mineral.'
_publ_contact_author_name        'Elena Sokolova'
_publ_contact_author_address     
;Dept. of Geological Sciences
University of Manitoba
Winnipeg, Manitoba R3T 2N2 Canada
;
_publ_contact_author_email       elena_sokolova@umanitoba.ca
_publ_contact_author_phone       12044748252
_publ_contact_author_fax         
;12044747623

;
loop_
_publ_author_name
_publ_author_address
'Hawthorne, Frank C.'
;Dept. of Geological Sciences
University of Manitoba
Winnipeg, Manitoba R3T 2N2 Canada
;

;
loop_
_publ_author_name
_publ_author_address
'Abdu, Yassir A.'
;Dept. of Geological Sciences
University of Manitoba
Winnipeg, Manitoba R3T 2N2 Canada
;

 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             schüllerite 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Al0.01 Ba1.57 Ca0.43 F2.07 Fe1.26 K0.14 Mg0.79 Mn0.30 Na1.44 Nb0.09 O15.93 Si3.95 Sr0.14 Ti1.67 Zr0.02' 
_chemical_formula_weight          885.38 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ca'  'Ca'   0.2262   0.3064 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ti'  'Ti'   0.2776   0.4457 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ba'  'Ba'  -0.3244   2.2819 
 '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' 
 'Mn'  'Mn'   0.3368   0.7283 
 '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' 
 'Mg'  'Mg'   0.0486   0.0363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sr'  'Sr'  -1.5307   3.2498 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'K'  'K'   0.2009   0.2494 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Nb'  'Nb'  -2.0727   0.6215 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 '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' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    5.3960(11) 
_cell_length_b                    7.0710(14) 
_cell_length_c                    10.226(2) 
_cell_angle_alpha                 99.73(3) 
_cell_angle_beta                  99.54(3) 
_cell_angle_gamma                 90.09(3) 
_cell_volume                      379.06(13) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     8111 
_cell_measurement_theta_min       2.20 
_cell_measurement_theta_max       25.00 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             pale brown 
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.03 
_exptl_crystal_size_min           0.005 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.879 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              413 
_exptl_absorpt_coefficient_mu     7.533 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    'Bruker SADABS'  
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker D8 CCD' 
_diffrn_measurement_method        \\w 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2247 
_diffrn_reflns_av_R_equivalents   0.0241 
_diffrn_reflns_av_sigmaI/netI     0.0084 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.05 
_diffrn_reflns_theta_max          30.22 
_reflns_number_total              2247 
_reflns_number_gt                 2223 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'SMART,version 5.625'
_computing_cell_refinement       'SAINT version 6.45' 
_computing_data_reduction         'SAINT version 6.45'
_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^)+(0.0204P)^2^+0.4265P] 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          2247 
_refine_ls_number_parameters      141 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0135 
_refine_ls_R_factor_gt            0.0133 
_refine_ls_wR_factor_ref          0.0384 
_refine_ls_wR_factor_gt           0.0383 
_refine_ls_goodness_of_fit_ref    1.134 
_refine_ls_restrained_S_all       1.134 
_refine_ls_shift/su_max           0.002 
_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 
MO1 Fe 0.25709(9) 0.11913(9) 0.99788(4) 0.01566(14) Uani 0.671(2) 1 d P . . 
MO2 Fe 0.24601(9) -0.37376(11) -0.00081(5) 0.01901(16) Uani 0.621(2) 1 d P . . 
MH Ti 0.31624(5) 0.29918(5) 0.70911(3) 0.00764(10) Uani 1.044(3) 1 d P . . 
Si1 Si 0.18162(10) 0.41608(8) 0.27263(5) 0.00858(12) Uani 1 1 d . . . 
Si2 Si 0.17716(10) 0.97192(8) 0.27515(5) 0.00823(12) Uani 1 1 d . . . 
AP Ba 0.27134(2) 0.76552(2) 0.566083(11) 0.00990(4) Uani 0.8933(16) 1 d P . . 
O1 O 0.0475(3) 1.0985(2) 0.65434(16) 0.0118(3) Uani 1 1 d . . . 
O2 O 0.1185(3) 0.9202(4) 0.11411(15) 0.0203(3) Uani 1 1 d . . . 
O3 O -0.0473(3) 0.5214(2) 0.33847(17) 0.0126(3) Uani 1 1 d . . . 
O4 O 0.4457(3) 0.8997(2) 0.34327(16) 0.0114(3) Uani 1 1 d . . . 
O5 O 0.8030(3) 0.7921(2) 0.67156(15) 0.0146(3) Uani 1 1 d . . . 
O6 O 0.4491(3) 0.5233(2) 0.34310(17) 0.0125(3) Uani 1 1 d . . . 
O7 O 0.1379(3) 0.3824(3) 0.11218(16) 0.0224(4) Uani 1 1 d . . . 
O8 O 0.3699(3) 0.3312(4) 0.88348(16) 0.0215(3) Uani 1 1 d . . . 
F F 0.3874(3) 0.8679(4) 0.88901(17) 0.0332(4) Uani 1 1 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 
MO1 0.0199(2) 0.0129(2) 0.0137(2) 0.0028(2) 0.00105(15) -0.0020(2) 
MO2 0.0134(2) 0.0175(3) 0.0242(3) 0.0028(3) -0.00166(17) 0.0004(3) 
MH 0.00608(14) 0.00731(15) 0.00961(14) 0.00162(12) 0.00141(9) 0.00015(12) 
Si1 0.0082(2) 0.0068(3) 0.0109(2) 0.00163(18) 0.00191(17) 0.00025(18) 
Si2 0.0076(2) 0.0070(3) 0.0102(2) 0.00183(18) 0.00153(17) 0.00044(18) 
AP 0.00889(6) 0.00793(6) 0.01328(6) 0.00234(5) 0.00245(4) 0.00053(5) 
O1 0.0086(6) 0.0093(6) 0.0182(7) 0.0028(5) 0.0035(5) -0.0014(5) 
O2 0.0200(7) 0.0291(10) 0.0112(6) 0.0030(7) 0.0016(5) 0.0038(8) 
O3 0.0098(6) 0.0100(6) 0.0187(7) 0.0033(5) 0.0037(5) 0.0025(5) 
O4 0.0086(6) 0.0095(6) 0.0158(7) 0.0021(5) 0.0011(5) 0.0020(5) 
O5 0.0137(6) 0.0067(6) 0.0245(7) 0.0047(6) 0.0045(5) 0.0006(6) 
O6 0.0095(6) 0.0093(6) 0.0192(7) 0.0036(5) 0.0024(5) -0.0014(5) 
O7 0.0253(8) 0.0299(11) 0.0114(6) 0.0011(7) 0.0042(6) -0.0016(8) 
O8 0.0189(7) 0.0301(10) 0.0159(7) 0.0016(8) 0.0061(5) 0.0022(8) 
F 0.0283(8) 0.0445(12) 0.0267(7) 0.0044(9) 0.0063(6) -0.0070(9) 
 
_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 
MO1 F 2.0625(19) 2_667 ? 
MO1 F 2.118(2) 1_545 ? 
MO1 O2 2.1488(18) 2_566 ? 
MO1 O7 2.183(2) 1_556 ? 
MO1 O2 2.192(2) 1_546 ? 
MO1 O8 2.194(2) . ? 
MO1 F 3.839(2) 2_567 ? 
MO2 O7 2.1875(19) 2 ? 
MO2 O8 2.2086(19) 2_656 ? 
MO2 O7 2.354(2) 1_545 ? 
MO2 O2 2.371(2) 1_545 ? 
MO2 O8 2.373(2) 1_544 ? 
MO2 F 2.388(2) 1_544 ? 
MO2 F 3.983(3) 2_666 ? 
MH O8 1.7340(17) . ? 
MH O1 1.9714(17) 1_545 ? 
MH O4 1.9736(16) 2_666 ? 
MH O6 1.9776(16) 2_666 ? 
MH O3 1.9830(17) 2_566 ? 
MH AP 3.8015(11) 1_545 ? 
MH F 3.808(3) 1_545 ? 
MH AP 3.8192(10) . ? 
MH AP 3.8375(11) 2_666 ? 
MH AP 3.8448(14) 2_566 ? 
MH F 4.119(3) . ? 
Si1 O7 1.5950(17) . ? 
Si1 O6 1.6260(17) . ? 
Si1 O3 1.6258(17) . ? 
Si1 O5 1.6639(18) 2_666 ? 
Si1 AP 3.4922(12) 2_666 ? 
Si1 F 3.513(2) 2_666 ? 
Si1 AP 3.5147(14) . ? 
Si1 AP 3.5194(11) 2_566 ? 
Si1 F 3.656(2) 2_566 ? 
Si2 O2 1.6029(17) . ? 
Si2 O4 1.6225(16) . ? 
Si2 O1 1.6267(17) 2_576 ? 
Si2 O5 1.6628(18) 2_676 ? 
Si2 F 3.401(2) 2_676 ? 
Si2 AP 3.4939(10) . ? 
Si2 AP 3.4983(12) 2_576 ? 
Si2 AP 3.5072(14) 2_676 ? 
Si2 F 3.513(2) 2_576 ? 
AP O1 2.7329(17) . ? 
AP O6 2.7376(17) 2_666 ? 
AP O4 2.7516(18) 2_676 ? 
AP O3 2.7536(17) 2_566 ? 
AP O5 2.8866(16) . ? 
AP O4 2.9010(17) . ? 
AP O1 2.9012(18) 2_576 ? 
AP O5 2.9022(16) 1_455 ? 
AP O6 2.9092(19) . ? 
AP O3 2.943(2) . ? 
AP F 3.2134(19) . ? 
AP Si1 3.4922(12) 2_666 ? 
O1 Si2 1.6267(16) 2_576 ? 
O1 MH 1.9715(16) 1_565 ? 
O1 AP 2.9012(18) 2_576 ? 
O1 F 3.414(3) . ? 
O2 MO1 2.1488(18) 2_566 ? 
O2 MO1 2.192(2) 1_564 ? 
O2 MO2 2.371(2) 1_565 ? 
O2 F 2.892(2) 1_554 ? 
O2 F 3.064(3) 2_676 ? 
O2 F 3.114(3) 2_576 ? 
O3 MH 1.9830(17) 2_566 ? 
O3 AP 2.7536(17) 2_566 ? 
O3 F 3.572(3) 2_566 ? 
O4 MH 1.9736(16) 2_666 ? 
O4 AP 2.7517(18) 2_676 ? 
O4 F 3.343(3) 2_676 ? 
O5 Si2 1.6628(18) 2_676 ? 
O5 Si1 1.6639(18) 2_666 ? 
O5 AP 2.9022(16) 1_655 ? 
O5 F 3.393(2) . ? 
O5 F 3.527(3) 1_655 ? 
O6 MH 1.9776(16) 2_666 ? 
O6 AP 2.7375(17) 2_666 ? 
O6 F 3.542(3) 2_666 ? 
O7 MO1 2.183(2) 1_554 ? 
O7 MO2 2.1875(19) 2 ? 
O7 MO2 2.354(2) 1_565 ? 
O7 F 3.116(3) 2_666 ? 
O7 F 3.336(3) 2_566 ? 
O8 MO2 2.2086(19) 2_656 ? 
O8 MO2 2.373(2) 1_566 ? 
O8 F 3.035(3) 2_667 ? 
O8 F 3.287(3) 1_545 ? 
F MO1 2.0625(19) 2_667 ? 
F MO1 2.118(2) 1_565 ? 
F MO2 2.388(2) 1_566 ? 
F F 2.787(4) 2_677 ? 
F O2 2.892(2) 1_556 ? 
F O8 3.035(3) 2_667 ? 
F O2 3.064(3) 2_676 ? 
F O2 3.114(3) 2_576 ? 
F O7 3.116(3) 2_666 ? 
 
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 
F MO1 F 83.60(9) 2_667 1_545 ? 
F MO1 O2 174.54(10) 2_667 2_566 ? 
F MO1 O2 93.75(8) 1_545 2_566 ? 
F MO1 O7 94.42(9) 2_667 1_556 ? 
F MO1 O7 177.77(7) 1_545 1_556 ? 
O2 MO1 O7 88.30(8) 2_566 1_556 ? 
F MO1 O2 92.07(8) 2_667 1_546 ? 
F MO1 O2 84.25(8) 1_545 1_546 ? 
O2 MO1 O2 82.90(8) 2_566 1_546 ? 
O7 MO1 O2 96.87(7) 1_556 1_546 ? 
F MO1 O8 90.91(8) 2_667 . ? 
F MO1 O8 99.34(7) 1_545 . ? 
O2 MO1 O8 94.23(8) 2_566 . ? 
O7 MO1 O8 79.63(8) 1_556 . ? 
O2 MO1 O8 175.57(7) 1_546 . ? 
F MO1 F 129.73(7) 2_667 2_567 ? 
F MO1 F 122.08(5) 1_545 2_567 ? 
O2 MO1 F 48.21(5) 2_566 2_567 ? 
O7 MO1 F 60.03(7) 1_556 2_567 ? 
O2 MO1 F 54.20(6) 1_546 2_567 ? 
O8 MO1 F 121.41(6) . 2_567 ? 
O7 MO2 O8 173.84(10) 2 2_656 ? 
O7 MO2 O7 90.45(8) 2 1_545 ? 
O8 MO2 O7 93.61(8) 2_656 1_545 ? 
O7 MO2 O2 82.78(8) 2 1_545 ? 
O8 MO2 O2 91.58(8) 2_656 1_545 ? 
O7 MO2 O2 107.11(6) 1_545 1_545 ? 
O7 MO2 O8 96.74(8) 2 1_544 ? 
O8 MO2 O8 88.90(8) 2_656 1_544 ? 
O7 MO2 O8 72.71(7) 1_545 1_544 ? 
O2 MO2 O8 179.49(6) 1_545 1_544 ? 
O7 MO2 F 93.54(8) 2 1_544 ? 
O8 MO2 F 82.54(8) 2_656 1_544 ? 
O7 MO2 F 175.78(7) 1_545 1_544 ? 
O2 MO2 F 74.84(8) 1_545 1_544 ? 
O8 MO2 F 105.37(6) 1_544 1_544 ? 
O7 MO2 F 118.38(8) 2 2_666 ? 
O8 MO2 F 55.62(7) 2_656 2_666 ? 
O7 MO2 F 134.97(6) 1_545 2_666 ? 
O2 MO2 F 50.17(6) 1_545 2_666 ? 
O8 MO2 F 130.29(6) 1_544 2_666 ? 
F MO2 F 43.50(6) 1_544 2_666 ? 
O8 MH O1 104.11(9) . 1_545 ? 
O8 MH O4 103.71(9) . 2_666 ? 
O1 MH O4 87.62(7) 1_545 2_666 ? 
O8 MH O6 107.12(9) . 2_666 ? 
O1 MH O6 148.77(7) 1_545 2_666 ? 
O4 MH O6 84.70(6) 2_666 2_666 ? 
O8 MH O3 105.38(9) . 2_566 ? 
O1 MH O3 85.19(6) 1_545 2_566 ? 
O4 MH O3 150.91(7) 2_666 2_566 ? 
O6 MH O3 86.98(7) 2_666 2_566 ? 
O8 MH AP 109.45(9) . 1_545 ? 
O1 MH AP 43.52(5) 1_545 1_545 ? 
O4 MH AP 44.10(5) 2_666 1_545 ? 
O6 MH AP 122.14(5) 2_666 1_545 ? 
O3 MH AP 122.95(5) 2_566 1_545 ? 
O8 MH F 59.52(9) . 1_545 ? 
O1 MH F 63.36(6) 1_545 1_545 ? 
O4 MH F 61.31(6) 2_666 1_545 ? 
O6 MH F 135.14(6) 2_666 1_545 ? 
O3 MH F 136.76(6) 2_566 1_545 ? 
AP MH F 49.96(3) 1_545 1_545 ? 
O8 MH AP 114.34(9) . . ? 
O1 MH AP 121.33(5) 1_545 . ? 
O4 MH AP 121.44(5) 2_666 . ? 
O6 MH AP 43.25(5) 2_666 . ? 
O3 MH AP 43.78(5) 2_566 . ? 
AP MH AP 136.208(15) 1_545 . ? 
F MH AP 173.73(3) 1_545 . ? 
O8 MH AP 135.62(6) . 2_666 ? 
O1 MH AP 106.80(5) 1_545 2_666 ? 
O4 MH AP 47.64(5) 2_666 2_666 ? 
O6 MH AP 47.91(5) 2_666 2_666 ? 
O3 MH AP 108.21(5) 2_566 2_666 ? 
AP MH AP 74.76(3) 1_545 2_666 ? 
F MH AP 108.86(4) 1_545 2_666 ? 
AP MH AP 74.41(2) . 2_666 ? 
O8 MH AP 135.06(6) . 2_566 ? 
O1 MH AP 47.45(5) 1_545 2_566 ? 
O4 MH AP 107.81(5) 2_666 2_566 ? 
O6 MH AP 106.93(5) 2_666 2_566 ? 
O3 MH AP 48.74(5) 2_566 2_566 ? 
AP MH AP 74.92(3) 1_545 2_566 ? 
F MH AP 110.70(4) 1_545 2_566 ? 
AP MH AP 74.34(3) . 2_566 ? 
AP MH AP 89.239(19) 2_666 2_566 ? 
O8 MH F 66.78(9) . . ? 
O1 MH F 137.48(6) 1_545 . ? 
O4 MH F 134.64(5) 2_666 . ? 
O6 MH F 59.25(6) 2_666 . ? 
O3 MH F 60.13(6) 2_566 . ? 
AP MH F 176.07(3) 1_545 . ? 
F MH F 126.23(5) 1_545 . ? 
AP MH F 47.58(3) . . ? 
AP MH F 107.00(4) 2_666 . ? 
AP MH F 108.46(4) 2_566 . ? 
O7 Si1 O6 113.71(10) . . ? 
O7 Si1 O3 114.29(10) . . ? 
O6 Si1 O3 110.46(9) . . ? 
O7 Si1 O5 110.89(11) . 2_666 ? 
O6 Si1 O5 103.29(8) . 2_666 ? 
O3 Si1 O5 103.12(8) . 2_666 ? 
O7 Si1 AP 116.89(8) . 2_666 ? 
O6 Si1 AP 49.70(6) . 2_666 ? 
O3 Si1 AP 128.72(6) . 2_666 ? 
O5 Si1 AP 55.21(6) 2_666 2_666 ? 
O7 Si1 F 62.52(8) . 2_666 ? 
O6 Si1 F 77.68(7) . 2_666 ? 
O3 Si1 F 171.57(7) . 2_666 ? 
O5 Si1 F 72.10(7) 2_666 2_666 ? 
AP Si1 F 54.61(3) 2_666 2_666 ? 
O7 Si1 AP 144.61(9) . . ? 
O6 Si1 AP 55.14(7) . . ? 
O3 Si1 AP 56.32(6) . . ? 
O5 Si1 AP 104.49(6) 2_666 . ? 
AP Si1 AP 82.71(3) 2_666 . ? 
F Si1 AP 131.12(4) 2_666 . ? 
O7 Si1 AP 118.93(8) . 2_566 ? 
O6 Si1 AP 127.25(7) . 2_566 ? 
O3 Si1 AP 49.40(6) . 2_566 ? 
O5 Si1 AP 54.92(6) 2_666 2_566 ? 
AP Si1 AP 100.63(2) 2_666 2_566 ? 
F Si1 AP 124.15(4) 2_666 2_566 ? 
AP Si1 AP 82.33(3) . 2_566 ? 
O7 Si1 F 65.81(8) . 2_566 ? 
O6 Si1 F 174.52(7) . 2_566 ? 
O3 Si1 F 74.13(7) . 2_566 ? 
O5 Si1 F 72.33(7) 2_666 2_566 ? 
AP Si1 F 125.20(4) 2_666 2_566 ? 
F Si1 F 97.63(6) 2_666 2_566 ? 
AP Si1 F 128.65(4) . 2_566 ? 
AP Si1 F 53.17(3) 2_566 2_566 ? 
O2 Si2 O4 114.66(10) . . ? 
O2 Si2 O1 112.79(10) . 2_576 ? 
O4 Si2 O1 110.22(8) . 2_576 ? 
O2 Si2 O5 111.68(11) . 2_676 ? 
O4 Si2 O5 103.14(8) . 2_676 ? 
O1 Si2 O5 103.36(8) 2_576 2_676 ? 
O2 Si2 F 64.18(8) . 2_676 ? 
O4 Si2 F 74.12(7) . 2_676 ? 
O1 Si2 F 175.64(7) 2_576 2_676 ? 
O5 Si2 F 75.59(7) 2_676 2_676 ? 
O2 Si2 AP 142.69(9) . . ? 
O4 Si2 AP 55.49(6) . . ? 
O1 Si2 AP 55.51(6) 2_576 . ? 
O5 Si2 AP 105.62(6) 2_676 . ? 
F Si2 AP 128.83(4) 2_676 . ? 
O2 Si2 AP 117.00(7) . 2_576 ? 
O4 Si2 AP 128.30(6) . 2_576 ? 
O1 Si2 AP 49.34(6) 2_576 2_576 ? 
O5 Si2 AP 55.56(6) 2_676 2_576 ? 
F Si2 AP 128.47(5) 2_676 2_576 ? 
AP Si2 AP 83.39(3) . 2_576 ? 
O2 Si2 AP 119.60(8) . 2_676 ? 
O4 Si2 AP 49.70(6) . 2_676 ? 
O1 Si2 AP 127.51(6) 2_576 2_676 ? 
O5 Si2 AP 54.74(6) 2_676 2_676 ? 
F Si2 AP 55.42(3) 2_676 2_676 ? 
AP Si2 AP 82.97(3) . 2_676 ? 
AP Si2 AP 100.75(3) 2_576 2_676 ? 
O2 Si2 F 62.44(8) . 2_576 ? 
O4 Si2 F 176.55(7) . 2_576 ? 
O1 Si2 F 73.05(7) 2_576 2_576 ? 
O5 Si2 F 76.83(7) 2_676 2_576 ? 
F Si2 F 102.60(6) 2_676 2_576 ? 
AP Si2 F 127.92(4) . 2_576 ? 
AP Si2 F 54.56(3) 2_576 2_576 ? 
AP Si2 F 129.40(4) 2_676 2_576 ? 
O1 AP O6 142.04(5) . 2_666 ? 
O1 AP O4 59.73(5) . 2_676 ? 
O6 AP O4 106.89(4) 2_666 2_676 ? 
O1 AP O3 106.50(4) . 2_566 ? 
O6 AP O3 59.52(5) 2_666 2_566 ? 
O4 AP O3 140.75(5) 2_676 2_566 ? 
O1 AP O5 110.25(5) . . ? 
O6 AP O5 54.53(5) 2_666 . ? 
O4 AP O5 54.26(5) 2_676 . ? 
O3 AP O5 109.83(5) 2_566 . ? 
O1 AP O4 95.76(5) . . ? 
O6 AP O4 113.32(5) 2_666 . ? 
O4 AP O4 69.77(6) 2_676 . ? 
O3 AP O4 148.73(5) 2_566 . ? 
O5 AP O4 81.55(5) . . ? 
O1 AP O1 68.76(6) . 2_576 ? 
O6 AP O1 148.34(5) 2_666 2_576 ? 
O4 AP O1 96.11(5) 2_676 2_576 ? 
O3 AP O1 113.46(5) 2_566 2_576 ? 
O5 AP O1 134.92(5) . 2_576 ? 
O4 AP O1 54.69(4) . 2_576 ? 
O1 AP O5 54.42(5) . 1_455 ? 
O6 AP O5 110.19(5) 2_666 1_455 ? 
O4 AP O5 110.15(5) 2_676 1_455 ? 
O3 AP O5 54.13(5) 2_566 1_455 ? 
O5 AP O5 137.55(6) . 1_455 ? 
O4 AP O5 134.27(5) . 1_455 ? 
O1 AP O5 80.70(5) 2_576 1_455 ? 
O1 AP O6 147.26(5) . . ? 
O6 AP O6 69.88(6) 2_666 . ? 
O4 AP O6 112.73(5) 2_676 . ? 
O3 AP O6 97.33(5) 2_566 . ? 
O5 AP O6 81.27(5) . . ? 
O4 AP O6 54.53(4) . . ? 
O1 AP O6 81.40(5) 2_576 . ? 
O5 AP O6 134.85(5) 1_455 . ? 
O1 AP O3 112.71(5) . . ? 
O6 AP O3 96.54(5) 2_666 . ? 
O4 AP O3 147.17(5) 2_676 . ? 
O3 AP O3 71.29(6) 2_566 . ? 
O5 AP O3 134.53(5) . . ? 
O4 AP O3 80.05(5) . . ? 
O1 AP O3 54.51(4) 2_576 . ? 
O5 AP O3 81.76(5) 1_455 . ? 
O6 AP O3 54.31(5) . . ? 
O1 AP F 69.54(6) . . ? 
O6 AP F 72.55(6) 2_666 . ? 
O4 AP F 67.67(6) 2_676 . ? 
O3 AP F 73.08(6) 2_566 . ? 
O5 AP F 67.35(5) . . ? 
O4 AP F 136.66(5) . . ? 
O1 AP F 137.82(5) 2_576 . ? 
O5 AP F 70.24(5) 1_455 . ? 
O6 AP F 140.58(5) . . ? 
O3 AP F 143.26(5) . . ? 
O1 AP Si1 126.56(4) . 2_666 ? 
O6 AP Si1 26.94(4) 2_666 2_666 ? 
O4 AP Si1 80.06(4) 2_676 2_666 ? 
O3 AP Si1 82.33(4) 2_566 2_666 ? 
O5 AP Si1 28.25(4) . 2_666 ? 
O4 AP Si1 101.98(4) . 2_666 ? 
O1 AP Si1 155.54(3) 2_576 2_666 ? 
O5 AP Si1 123.43(4) 1_455 2_666 ? 
O6 AP Si1 77.98(4) . 2_666 ? 
O3 AP Si1 119.80(4) . 2_666 ? 
F AP Si1 63.02(5) . 2_666 ? 
Si2 O1 MH 134.39(10) 2_576 1_565 ? 
Si2 O1 AP 103.82(7) 2_576 . ? 
MH O1 AP 106.70(7) 1_565 . ? 
Si2 O1 AP 96.96(7) 2_576 2_576 ? 
MH O1 AP 102.51(6) 1_565 2_576 ? 
AP O1 AP 111.24(6) . 2_576 ? 
Si2 O1 F 79.83(7) 2_576 . ? 
MH O1 F 85.56(7) 1_565 . ? 
AP O1 F 61.87(5) . . ? 
AP O1 F 170.95(7) 2_576 . ? 
Si2 O2 MO1 122.81(10) . 2_566 ? 
Si2 O2 MO1 118.33(12) . 1_564 ? 
MO1 O2 MO1 97.10(8) 2_566 1_564 ? 
Si2 O2 MO2 120.90(12) . 1_565 ? 
MO1 O2 MO2 92.23(8) 2_566 1_565 ? 
MO1 O2 MO2 99.62(7) 1_564 1_565 ? 
Si2 O2 F 138.99(10) . 1_554 ? 
MO1 O2 F 98.14(7) 2_566 1_554 ? 
MO1 O2 F 46.78(6) 1_564 1_554 ? 
MO2 O2 F 52.84(6) 1_565 1_554 ? 
Si2 O2 F 87.72(9) . 2_676 ? 
MO1 O2 F 139.34(9) 2_566 2_676 ? 
MO1 O2 F 42.28(6) 1_564 2_676 ? 
MO2 O2 F 93.37(7) 1_565 2_676 ? 
F O2 F 55.71(8) 1_554 2_676 ? 
Si2 O2 F 90.41(9) . 2_576 ? 
MO1 O2 F 42.74(5) 2_566 2_576 ? 
MO1 O2 F 90.98(8) 1_564 2_576 ? 
MO2 O2 F 134.85(8) 1_565 2_576 ? 
F O2 F 122.97(7) 1_554 2_576 ? 
F O2 F 121.71(11) 2_676 2_576 ? 
Si1 O3 MH 137.93(10) . 2_566 ? 
Si1 O3 AP 103.96(7) . 2_566 ? 
MH O3 AP 106.34(6) 2_566 2_566 ? 
Si1 O3 AP 96.30(7) . . ? 
MH O3 AP 100.82(6) 2_566 . ? 
AP O3 AP 108.71(6) 2_566 . ? 
Si1 O3 F 79.91(7) . 2_566 ? 
MH O3 F 91.10(7) 2_566 2_566 ? 
AP O3 F 59.39(5) 2_566 2_566 ? 
AP O3 F 165.49(7) . 2_566 ? 
Si2 O4 MH 136.17(10) . 2_666 ? 
Si2 O4 AP 103.58(7) . 2_676 ? 
MH O4 AP 105.95(6) 2_666 2_676 ? 
Si2 O4 AP 97.07(7) . . ? 
MH O4 AP 102.18(6) 2_666 . ? 
AP O4 AP 110.23(6) 2_676 . ? 
Si2 O4 F 78.05(7) . 2_676 ? 
MH O4 F 87.50(7) 2_666 2_676 ? 
AP O4 F 62.75(5) 2_676 2_676 ? 
AP O4 F 169.60(7) . 2_676 ? 
Si2 O5 Si1 141.97(10) 2_676 2_666 ? 
Si2 O5 AP 97.20(7) 2_676 . ? 
Si1 O5 AP 96.54(7) 2_666 . ? 
Si2 O5 AP 96.25(7) 2_676 1_655 ? 
Si1 O5 AP 97.11(7) 2_666 1_655 ? 
AP O5 AP 137.55(6) . 1_655 ? 
Si2 O5 F 76.08(7) 2_676 . ? 
Si1 O5 F 80.09(7) 2_666 . ? 
AP O5 F 60.92(4) . . ? 
AP O5 F 161.40(6) 1_655 . ? 
Si2 O5 F 75.85(7) 2_676 1_655 ? 
Si1 O5 F 80.96(7) 2_666 1_655 ? 
AP O5 F 163.30(6) . 1_655 ? 
AP O5 F 59.02(4) 1_655 1_655 ? 
F O5 F 102.45(6) . 1_655 ? 
Si1 O6 MH 135.21(10) . 2_666 ? 
Si1 O6 AP 103.36(7) . 2_666 ? 
MH O6 AP 107.09(7) 2_666 2_666 ? 
Si1 O6 AP 97.57(8) . . ? 
MH O6 AP 101.80(6) 2_666 . ? 
AP O6 AP 110.12(6) 2_666 . ? 
Si1 O6 F 75.67(7) . 2_666 ? 
MH O6 F 92.07(7) 2_666 2_666 ? 
AP O6 F 59.94(5) 2_666 2_666 ? 
AP O6 F 165.17(6) . 2_666 ? 
Si1 O7 MO1 120.64(13) . 1_554 ? 
Si1 O7 MO2 119.17(10) . 2 ? 
MO1 O7 MO2 96.54(8) 1_554 2 ? 
Si1 O7 MO2 120.29(12) . 1_565 ? 
MO1 O7 MO2 104.32(7) 1_554 1_565 ? 
MO2 O7 MO2 89.56(8) 2 1_565 ? 
Si1 O7 F 90.48(9) . 2_666 ? 
MO1 O7 F 41.29(5) 1_554 2_666 ? 
MO2 O7 F 137.80(10) 2 2_666 ? 
MO2 O7 F 100.98(7) 1_565 2_666 ? 
Si1 O7 F 88.34(9) . 2_566 ? 
MO1 O7 F 85.45(8) 1_554 2_566 ? 
MO2 O7 F 45.59(6) 2 2_566 ? 
MO2 O7 F 135.13(8) 1_565 2_566 ? 
F O7 F 113.44(10) 2_666 2_566 ? 
MH O8 MO1 123.55(12) . . ? 
MH O8 MO2 121.47(9) . 2_656 ? 
MO1 O8 MO2 94.03(8) . 2_656 ? 
MH O8 MO2 116.79(12) . 1_566 ? 
MO1 O8 MO2 103.33(7) . 1_566 ? 
MO2 O8 MO2 91.10(8) 2_656 1_566 ? 
MH O8 F 140.24(13) . 2_667 ? 
MO1 O8 F 42.81(6) . 2_667 ? 
MO2 O8 F 51.27(5) 2_656 2_667 ? 
MO2 O8 F 102.86(7) 1_566 2_667 ? 
MH O8 F 93.45(10) . 1_545 ? 
MO1 O8 F 39.48(6) . 1_545 ? 
MO2 O8 F 90.70(9) 2_656 1_545 ? 
MO2 O8 F 142.78(8) 1_566 1_545 ? 
F O8 F 52.12(9) 2_667 1_545 ? 
MO1 F MO1 96.40(9) 2_667 1_565 ? 
MO1 F MO2 92.42(8) 2_667 1_566 ? 
MO1 F MO2 101.28(7) 1_565 1_566 ? 
MO1 F F 49.05(6) 2_667 2_677 ? 
MO1 F F 47.35(7) 1_565 2_677 ? 
MO2 F F 100.36(9) 1_566 2_677 ? 
MO1 F O2 96.26(7) 2_667 1_556 ? 
MO1 F O2 48.97(6) 1_565 1_556 ? 
MO2 F O2 52.32(6) 1_566 1_556 ? 
F F O2 65.27(8) 2_677 1_556 ? 
MO1 F O8 46.28(5) 2_667 2_667 ? 
MO1 F O8 101.13(7) 1_565 2_667 ? 
MO2 F O8 46.18(6) 1_566 2_667 ? 
F F O8 68.61(8) 2_677 2_667 ? 
O2 F O8 67.27(6) 1_556 2_667 ? 
MO1 F O2 45.65(6) 2_667 2_676 ? 
MO1 F O2 90.19(9) 1_565 2_676 ? 
MO2 F O2 137.78(9) 1_566 2_676 ? 
F F O2 59.02(8) 2_677 2_676 ? 
O2 F O2 124.29(8) 1_556 2_676 ? 
O8 F O2 91.89(7) 2_667 2_676 ? 
MO1 F O2 139.70(10) 2_667 2_576 ? 
MO1 F O2 43.51(6) 1_565 2_576 ? 
MO2 F O2 92.37(7) 1_566 2_576 ? 
F F O2 90.76(11) 2_677 2_576 ? 
O2 F O2 57.03(7) 1_556 2_576 ? 
O8 F O2 124.14(7) 2_667 2_576 ? 
O2 F O2 121.71(11) 2_676 2_576 ? 
MO1 F O7 44.29(6) 2_667 2_666 ? 
MO1 F O7 140.68(8) 1_565 2_666 ? 
MO2 F O7 82.95(8) 1_566 2_666 ? 
F F O7 93.33(10) 2_677 2_666 ? 
O2 F O7 121.41(8) 1_556 2_666 ? 
O8 F O7 54.19(6) 2_667 2_666 ? 
O2 F O7 63.96(6) 2_676 2_666 ? 
O2 F O7 174.26(11) 2_576 2_666 ? 
MO1 F AP 124.16(7) 2_667 . ? 
MO1 F AP 122.56(9) 1_565 . ? 
MO2 F AP 114.04(8) 1_566 . ? 
F F AP 145.55(12) 2_677 . ? 
O2 F AP 139.15(7) 1_556 . ? 
O8 F AP 136.10(10) 2_667 . ? 
O2 F AP 92.07(6) 2_676 . ? 
O2 F AP 89.64(6) 2_576 . ? 
O7 F AP 89.26(6) 2_666 . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              30.22 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.838 
_refine_diff_density_min   -0.494 
_refine_diff_density_rms    0.104