 
data_witzekite
_publ_requested_journal          'American Mineralogist'
_publ_contact_author_name        'Fabrizio Nestola'
_publ_contact_author_address     
;
Dipartimento di Geoscienze, Universit\`a di Padova, Via Gradenigo 6, 
I-35131, Padova, Italy;
;
_publ_contact_author_email       fabrizio.nestola@unipd.it
loop_
_publ_author_name
_publ_author_address
'Nestola, Fabrizio'
;
Dipartimento di Geoscienze, Universit\`a di Padova, Via Gradenigo 6, 
I-35131, Padova, Italy;
;
"C\'amara, Fernando"
;'Dipartimento di Scienze della Terra, Universit\`a di Torino, 
Via Valperga Caluso 35, I-10125, Torino, Italy;
;
'Chukanov, Nikita V.'
;'Institute of Problems of Chemical Physics, Russian Academy of Sciences, 
Chernogolovka, Moscow Region 142432, Russia;
;
'Atencio, Daniel'
;
'Instituto de Geoci\^encias, Universidade de S\~ao Paulo, 
Rua do Lago, 562, 05508-080, S\~ao Paulo, SP, Brazil;
;
"Coutinho, Jos\'e M.V."
;
'Instituto de Geoci\^encias, Universidade de S\~ao Paulo, 
Rua do Lago, 562, 05508-080, S\~ao Paulo, SP, Brazil;
;
'Contreira Filho, Reynaldo R.'
'Rua Murici 62, 13.098-315 Campinas, SP, Brazil '
'F\"arber, Gunnar' 'Bornsche Strasse 9, 39326 Samswegen, Germany'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        witzkeite
_chemical_name_common            witzkeite
_chemical_formula_moiety 'Fe0.15 O64 S16,4(N2 O6),8(H2 O),3.85(Ca),15.68(K),16(Na)'
_chemical_formula_sum            'H4 Ca0.96 Fe0.04 K3.92 N2 Na4 O24 S4'
_chemical_melting_point          ?

_exptl_crystal_description       'blade'
_exptl_crystal_colour            'colourless'

_diffrn_ambient_temperature      298(2)
_chemical_formula_weight         830.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

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                   24.902(2)
_cell_length_b                   5.3323(4)
_cell_length_c                   17.2460(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.281(7)
_cell_angle_gamma                90.00
_cell_volume                     2283.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      2.4
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1651
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_type   'XRED, XSHAPE (Stoe and Cie 2000; 2001)'
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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            22565
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.87
_reflns_number_total             2484
_reflns_number_gt                1847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis (Oxford Diffraction)'
_computing_cell_refinement       'Crysalis (Oxford Diffraction)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0481P)^2^+0.0000P] 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         2484
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_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 0.5000 0.1734(3) 0.2500 0.0163(3) Uani 0.962(3) 2 d SP . .
Fe1 Fe 0.5000 0.333(5) 0.2500 0.015(7) Uiso 0.038(3) 2 d SP . .
K1 K 0.15202(3) 0.25031(14) 0.10623(4) 0.0247(3) Uani 0.988(3) 1 d P . .
K2 K 0.32417(3) 0.24292(14) 0.23240(5) 0.0275(3) Uani 0.972(3) 1 d P . .
S1 S 0.56605(3) -0.75113(15) 0.07266(4) 0.0153(2) Uani 1 1 d . . .
S2 S 0.41680(3) -0.27020(15) 0.22437(5) 0.0157(2) Uani 1 1 d . . .
Na1 Na 0.41977(5) 0.2419(2) 0.07588(7) 0.0214(3) Uani 1 1 d . . .
Na2 Na 0.50009(6) -0.2667(2) 0.08618(7) 0.0241(3) Uani 1 1 d . . .
O1 O 0.43161(10) 0.4724(4) 0.20028(13) 0.0258(6) Uani 1 1 d . . .
O2 O 0.35931(9) -0.2587(4) 0.23440(14) 0.0225(5) Uani 1 1 d . . .
O3 O 0.43758(10) -0.0133(4) -0.02829(13) 0.0239(6) Uani 1 1 d . . .
O4 O 0.43613(10) 0.5377(4) -0.01849(13) 0.0227(6) Uani 1 1 d . . .
O5 O 0.55222(10) -0.2044(4) 0.20292(13) 0.0238(6) Uani 1 1 d . . .
O6 O 0.38488(9) 0.2567(4) 0.37627(14) 0.0250(6) Uani 1 1 d . . .
O7 O 0.51776(9) 0.2672(4) 0.11856(13) 0.0210(5) Uani 1 1 d . . .
O8 O 0.43192(10) -0.0888(4) 0.16526(13) 0.0259(6) Uani 1 1 d . . .
Ow O 0.32731(13) 0.2459(7) 0.05085(18) 0.0383(7) Uani 1 1 d . . .
O9 O 0.25780(11) 0.0436(5) 0.34995(17) 0.0413(8) Uani 1 1 d . . .
O10 O 0.25789(11) 0.4491(5) 0.34928(17) 0.0417(8) Uani 1 1 d . . .
O11 O 0.78891(14) 0.2472(5) 0.07049(19) 0.0504(9) Uani 1 1 d . . .
N1 N 0.75732(13) 0.2462(6) 0.1231(2) 0.0323(8) Uani 1 1 d . . .
H1 H 0.3102(17) 0.377(7) 0.059(2) 0.037(14) Uiso 1 1 d . . .
H2 H 0.308(2) 0.134(8) 0.060(3) 0.07(2) Uiso 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
Ca1 0.0200(6) 0.0183(8) 0.0104(5) 0.000 0.0001(4) 0.000
K1 0.0277(5) 0.0261(5) 0.0201(5) 0.0014(3) 0.0002(3) -0.0002(4)
K2 0.0311(5) 0.0242(5) 0.0264(5) 0.0008(4) -0.0021(3) -0.0014(4)
S1 0.0186(4) 0.0165(4) 0.0108(4) -0.0001(3) 0.0006(3) -0.0005(4)
S2 0.0189(4) 0.0164(4) 0.0116(4) -0.0001(3) 0.0003(3) 0.0000(3)
Na1 0.0283(8) 0.0226(7) 0.0133(7) 0.0016(5) 0.0012(5) -0.0003(6)
Na2 0.0274(8) 0.0282(8) 0.0168(7) -0.0031(6) 0.0022(6) 0.0007(6)
O1 0.0331(15) 0.0204(13) 0.0234(14) -0.0072(11) -0.0009(11) 0.0043(11)
O2 0.0160(12) 0.0266(13) 0.0255(13) -0.0002(11) 0.0049(10) 0.0018(11)
O3 0.0318(16) 0.0175(13) 0.0226(14) -0.0056(10) 0.0033(11) 0.0015(11)
O4 0.0276(15) 0.0211(13) 0.0196(13) 0.0079(10) 0.0024(10) -0.0006(11)
O5 0.0250(14) 0.0324(14) 0.0133(12) 0.0038(10) -0.0032(10) 0.0041(11)
O6 0.0211(13) 0.0296(13) 0.0231(13) -0.0011(11) -0.0060(10) -0.0004(11)
O7 0.0239(13) 0.0247(13) 0.0149(12) 0.0014(10) 0.0056(10) 0.0021(11)
O8 0.0276(15) 0.0273(14) 0.0227(13) 0.0098(11) 0.0015(11) -0.0008(11)
Ow 0.0314(17) 0.045(2) 0.0394(18) -0.0004(16) 0.0105(13) 0.0017(18)
O9 0.0376(18) 0.0267(16) 0.059(2) -0.0077(14) -0.0022(15) 0.0052(13)
O10 0.0356(18) 0.0263(16) 0.062(2) 0.0093(14) -0.0021(15) -0.0019(12)
O11 0.062(2) 0.0486(19) 0.0413(18) 0.0004(15) 0.0122(17) -0.0017(16)
N1 0.0303(18) 0.0265(18) 0.038(2) -0.0002(16) -0.0087(15) -0.0018(16)

_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 Fe1 0.85(3) . ?
Ca1 O7 2.394(2) 2_655 ?
Ca1 O7 2.394(2) . ?
Ca1 O1 2.441(3) . ?
Ca1 O1 2.441(3) 2_655 ?
Ca1 O5 2.563(3) 2_655 ?
Ca1 O5 2.563(3) . ?
Ca1 O8 2.568(2) . ?
Ca1 O8 2.568(2) 2_655 ?
Ca1 S2 3.1540(13) 2_655 ?
Ca1 S2 3.1540(13) . ?
Ca1 Na1 3.4995(12) 2_655 ?
Fe1 O1 1.993(11) . ?
Fe1 O1 1.993(11) 2_655 ?
Fe1 O7 2.368(5) 2_655 ?
Fe1 O7 2.368(5) . ?
Fe1 Na1 3.514(4) 2_655 ?
Fe1 Na1 3.514(4) . ?
Fe1 Na2 3.542(17) 1_565 ?
Fe1 Na2 3.542(17) 2_665 ?
K1 O2 2.784(2) 4 ?
K1 O9 2.794(3) 4 ?
K1 Ow 2.795(3) 7 ?
K1 O6 2.811(2) 4_545 ?
K1 O10 2.819(3) 4_545 ?
K1 O6 2.875(2) 4 ?
K1 O3 2.882(2) 7 ?
K1 O4 2.995(2) 7 ?
K1 O5 3.104(3) 3_455 ?
K1 S1 3.4351(11) 3_465 ?
K1 S1 3.4470(11) 3_455 ?
K1 Na1 3.4962(14) 7 ?
K2 O2 2.797(2) 1_565 ?
K2 O6 2.808(2) . ?
K2 O2 2.814(2) . ?
K2 O10 2.861(3) 4_545 ?
K2 O9 2.884(3) 4 ?
K2 O9 2.911(3) . ?
K2 O10 2.914(3) . ?
K2 O1 3.031(3) . ?
K2 Ow 3.138(3) . ?
K2 N1 3.329(4) 2_655 ?
K2 S2 3.4825(11) 1_565 ?
K2 S2 3.5880(11) . ?
K2 H1 3.06(4) . ?
K2 H2 3.02(5) . ?
S1 O6 1.453(2) 2_645 ?
S1 O3 1.470(2) 5_645 ?
S1 O4 1.471(2) 5_655 ?
S1 O7 1.492(2) 1_545 ?
S1 Na2 3.0794(15) . ?
S1 Na2 3.0907(15) 5_645 ?
S1 Na2 3.2199(15) 1_545 ?
S1 K1 3.4351(11) 3_535 ?
S1 K1 3.4470(11) 3_545 ?
S2 O2 1.456(2) . ?
S2 O5 1.465(2) 2_655 ?
S2 O8 1.474(2) . ?
S2 O1 1.488(2) 1_545 ?
S2 Na2 3.2742(16) . ?
S2 K2 3.4825(11) 1_545 ?
S2 K1 3.4971(11) 4_545 ?
Na1 Ow 2.311(3) . ?
Na1 O3 2.323(2) . ?
Na1 O4 2.324(2) . ?
Na1 O8 2.347(2) . ?
Na1 O1 2.471(2) . ?
Na1 O7 2.499(3) . ?
Na1 Na2 3.2929(18) 1_565 ?
Na1 Na2 3.3667(18) . ?
Na1 K1 3.4962(14) 7 ?
Na1 Na2 3.5557(19) 5_655 ?
Na2 O5 2.336(2) . ?
Na2 O3 2.422(3) 5_655 ?
Na2 O8 2.447(3) . ?
Na2 O4 2.500(3) 5_655 ?
Na2 O4 2.540(3) 1_545 ?
Na2 O7 2.578(2) 1_545 ?
Na2 O3 2.773(3) . ?
Na2 O7 2.928(2) . ?
Na2 S1 3.0907(15) 5_645 ?
Na2 S1 3.2199(15) 1_565 ?
O1 S2 1.488(2) 1_565 ?
O2 K1 2.784(2) 4_545 ?
O2 K2 2.797(2) 1_545 ?
O3 S1 1.470(2) 5_645 ?
O3 Na2 2.422(3) 5_655 ?
O3 K1 2.882(2) 7 ?
O4 S1 1.471(2) 5_655 ?
O4 Na2 2.500(3) 5_655 ?
O4 Na2 2.540(3) 1_565 ?
O4 K1 2.995(2) 7 ?
O5 S2 1.465(2) 2_655 ?
O5 K1 3.104(3) 3_545 ?
O6 S1 1.453(2) 2_665 ?
O6 K1 2.811(2) 4 ?
O6 K1 2.875(2) 4_545 ?
O7 S1 1.492(2) 1_565 ?
O7 Na2 2.578(2) 1_565 ?
Ow K1 2.795(3) 7 ?
Ow H1 0.84(4) . ?
Ow H2 0.79(5) . ?
O9 N1 1.245(4) 2_655 ?
O9 K1 2.794(3) 4_545 ?
O9 K2 2.884(3) 4_545 ?
O10 N1 1.252(4) 2_655 ?
O10 K1 2.819(3) 4 ?
O10 K2 2.861(3) 4 ?
O11 N1 1.245(5) . ?
N1 O9 1.245(4) 2_655 ?
N1 O10 1.252(4) 2_655 ?
N1 K2 3.328(4) 2_655 ?

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
Fe1 Ca1 O7 77.95(6) . 2_655 ?
Fe1 Ca1 O7 77.95(6) . . ?
O7 Ca1 O7 155.91(12) 2_655 . ?
Fe1 Ca1 O1 49.23(6) . . ?
O7 Ca1 O1 91.32(8) 2_655 . ?
O7 Ca1 O1 72.81(8) . . ?
Fe1 Ca1 O1 49.23(6) . 2_655 ?
O7 Ca1 O1 72.81(8) 2_655 2_655 ?
O7 Ca1 O1 91.31(8) . 2_655 ?
O1 Ca1 O1 98.46(12) . 2_655 ?
Fe1 Ca1 O5 141.83(6) . 2_655 ?
O7 Ca1 O5 74.35(7) 2_655 2_655 ?
O7 Ca1 O5 126.72(8) . 2_655 ?
O1 Ca1 O5 105.52(8) . 2_655 ?
O1 Ca1 O5 139.41(7) 2_655 2_655 ?
Fe1 Ca1 O5 141.83(6) . . ?
O7 Ca1 O5 126.72(8) 2_655 . ?
O7 Ca1 O5 74.35(7) . . ?
O1 Ca1 O5 139.41(7) . . ?
O1 Ca1 O5 105.52(8) 2_655 . ?
O5 Ca1 O5 76.33(11) 2_655 . ?
Fe1 Ca1 O8 122.99(6) . . ?
O7 Ca1 O8 119.45(8) 2_655 . ?
O7 Ca1 O8 74.67(8) . . ?
O1 Ca1 O8 75.06(7) . . ?
O1 Ca1 O8 165.71(8) 2_655 . ?
O5 Ca1 O8 54.77(7) 2_655 . ?
O5 Ca1 O8 73.78(8) . . ?
Fe1 Ca1 O8 122.99(6) . 2_655 ?
O7 Ca1 O8 74.67(8) 2_655 2_655 ?
O7 Ca1 O8 119.45(8) . 2_655 ?
O1 Ca1 O8 165.71(8) . 2_655 ?
O1 Ca1 O8 75.05(7) 2_655 2_655 ?
O5 Ca1 O8 73.78(8) 2_655 2_655 ?
O5 Ca1 O8 54.77(7) . 2_655 ?
O8 Ca1 O8 114.02(11) . 2_655 ?
Fe1 Ca1 S2 138.60(2) . 2_655 ?
O7 Ca1 S2 100.93(6) 2_655 2_655 ?
O7 Ca1 S2 97.09(6) . 2_655 ?
O1 Ca1 S2 166.61(6) . 2_655 ?
O1 Ca1 S2 90.39(6) 2_655 2_655 ?
O5 Ca1 S2 73.11(6) 2_655 2_655 ?
O5 Ca1 S2 27.27(5) . 2_655 ?
O8 Ca1 S2 94.02(7) . 2_655 ?
O8 Ca1 S2 27.50(5) 2_655 2_655 ?
Fe1 Ca1 S2 138.59(3) . . ?
O7 Ca1 S2 97.09(6) 2_655 . ?
O7 Ca1 S2 100.93(6) . . ?
O1 Ca1 S2 90.39(6) . . ?
O1 Ca1 S2 166.61(6) 2_655 . ?
O5 Ca1 S2 27.27(5) 2_655 . ?
O5 Ca1 S2 73.11(6) . . ?
O8 Ca1 S2 27.50(5) . . ?
O8 Ca1 S2 94.02(7) 2_655 . ?
S2 Ca1 S2 82.81(4) 2_655 . ?
Fe1 Ca1 Na1 84.01(3) . 2_655 ?
O7 Ca1 Na1 45.55(6) 2_655 2_655 ?
O7 Ca1 Na1 131.05(6) . 2_655 ?
O1 Ca1 Na1 124.88(7) . 2_655 ?
O1 Ca1 Na1 44.91(5) 2_655 2_655 ?
O5 Ca1 Na1 94.64(6) 2_655 2_655 ?
O5 Ca1 Na1 94.78(6) . 2_655 ?
O8 Ca1 Na1 148.81(7) . 2_655 ?
O8 Ca1 Na1 42.12(5) 2_655 2_655 ?
S2 Ca1 Na1 68.35(3) 2_655 2_655 ?
S2 Ca1 Na1 121.70(4) . 2_655 ?
Ca1 Fe1 O1 112.0(7) . . ?
Ca1 Fe1 O1 112.0(7) . 2_655 ?
O1 Fe1 O1 136.1(15) . 2_655 ?
Ca1 Fe1 O7 81.5(7) . 2_655 ?
O1 Fe1 O7 104.6(2) . 2_655 ?
O1 Fe1 O7 81.83(14) 2_655 2_655 ?
Ca1 Fe1 O7 81.5(7) . . ?
O1 Fe1 O7 81.83(14) . . ?
O1 Fe1 O7 104.6(2) 2_655 . ?
O7 Fe1 O7 163.0(13) 2_655 . ?
Ca1 Fe1 Na1 82.1(4) . 2_655 ?
O1 Fe1 Na1 146.3(5) . 2_655 ?
O1 Fe1 Na1 43.18(18) 2_655 2_655 ?
O7 Fe1 Na1 45.28(9) 2_655 2_655 ?
O7 Fe1 Na1 131.5(4) . 2_655 ?
Ca1 Fe1 Na1 82.1(4) . . ?
O1 Fe1 Na1 43.18(18) . . ?
O1 Fe1 Na1 146.3(5) 2_655 . ?
O7 Fe1 Na1 131.5(4) 2_655 . ?
O7 Fe1 Na1 45.28(9) . . ?
Na1 Fe1 Na1 164.2(9) 2_655 . ?
Ca1 Fe1 Na2 127.1(4) . 1_565 ?
O1 Fe1 Na2 58.9(4) . 1_565 ?
O1 Fe1 Na2 93.8(7) 2_655 1_565 ?
O7 Fe1 Na2 149.8(10) 2_655 1_565 ?
O7 Fe1 Na2 46.7(3) . 1_565 ?
Na1 Fe1 Na2 136.9(5) 2_655 1_565 ?
Na1 Fe1 Na2 55.64(12) . 1_565 ?
Ca1 Fe1 Na2 127.1(4) . 2_665 ?
O1 Fe1 Na2 93.8(7) . 2_665 ?
O1 Fe1 Na2 58.9(4) 2_655 2_665 ?
O7 Fe1 Na2 46.7(3) 2_655 2_665 ?
O7 Fe1 Na2 149.8(10) . 2_665 ?
Na1 Fe1 Na2 55.64(12) 2_655 2_665 ?
Na1 Fe1 Na2 136.9(5) . 2_665 ?
Na2 Fe1 Na2 105.8(7) 1_565 2_665 ?
O2 K1 O9 83.18(8) 4 4 ?
O2 K1 Ow 175.18(8) 4 7 ?
O9 K1 Ow 93.19(10) 4 7 ?
O2 K1 O6 79.62(7) 4 4_545 ?
O9 K1 O6 139.24(8) 4 4_545 ?
Ow K1 O6 101.31(9) 7 4_545 ?
O2 K1 O10 81.87(8) 4 4_545 ?
O9 K1 O10 68.78(8) 4 4_545 ?
Ow K1 O10 93.87(9) 7 4_545 ?
O6 K1 O10 72.37(7) 4_545 4_545 ?
O2 K1 O6 81.72(7) 4 4 ?
O9 K1 O6 72.70(7) 4 4 ?
Ow K1 O6 100.27(9) 7 4 ?
O6 K1 O6 139.32(10) 4_545 4 ?
O10 K1 O6 139.52(7) 4_545 4 ?
O2 K1 O3 109.69(7) 4 7 ?
O9 K1 O3 115.62(8) 4 7 ?
Ow K1 O3 74.72(8) 7 7 ?
O6 K1 O3 104.94(7) 4_545 7 ?
O10 K1 O3 167.72(8) 4_545 7 ?
O6 K1 O3 49.43(6) 4 7 ?
O2 K1 O4 111.44(7) 4 7 ?
O9 K1 O4 165.37(8) 4 7 ?
Ow K1 O4 72.24(8) 7 7 ?
O6 K1 O4 48.79(6) 4_545 7 ?
O10 K1 O4 112.56(7) 4_545 7 ?
O6 K1 O4 107.86(7) 4 7 ?
O3 K1 O4 60.08(6) 7 7 ?
O2 K1 O5 47.69(6) 4 3_455 ?
O9 K1 O5 118.09(8) 4 3_455 ?
Ow K1 O5 137.13(8) 7 3_455 ?
O6 K1 O5 74.57(7) 4_545 3_455 ?
O10 K1 O5 123.44(8) 4_545 3_455 ?
O6 K1 O5 66.15(6) 4 3_455 ?
O3 K1 O5 65.77(6) 7 3_455 ?
O4 K1 O5 74.06(6) 7 3_455 ?
O2 K1 S1 94.13(5) 4 3_465 ?
O9 K1 S1 95.20(6) 4 3_465 ?
Ow K1 S1 89.34(7) 7 3_465 ?
O6 K1 S1 122.55(6) 4_545 3_465 ?
O10 K1 S1 163.79(6) 4_545 3_465 ?
O6 K1 S1 24.62(5) 4 3_465 ?
O3 K1 S1 25.00(4) 7 3_465 ?
O4 K1 S1 83.55(5) 7 3_465 ?
O5 K1 S1 61.08(4) 3_455 3_465 ?
O2 K1 S1 92.58(5) 4 3_455 ?
O9 K1 S1 162.96(6) 4 3_455 ?
Ow K1 S1 89.99(8) 7 3_455 ?
O6 K1 S1 24.22(5) 4_545 3_455 ?
O10 K1 S1 94.32(6) 4_545 3_455 ?
O6 K1 S1 123.15(6) 4 3_455 ?
O3 K1 S1 81.36(5) 7 3_455 ?
O4 K1 S1 25.16(4) 7 3_455 ?
O5 K1 S1 68.81(5) 3_455 3_455 ?
S1 K1 S1 101.58(3) 3_465 3_455 ?
O2 K1 Na1 143.54(6) 4 7 ?
O9 K1 Na1 125.67(7) 4 7 ?
Ow K1 Na1 41.24(7) 7 7 ?
O6 K1 Na1 87.60(5) 4_545 7 ?
O10 K1 Na1 126.48(7) 4_545 7 ?
O6 K1 Na1 86.40(5) 4 7 ?
O3 K1 Na1 41.33(5) 7 7 ?
O4 K1 Na1 41.05(5) 7 7 ?
O5 K1 Na1 96.05(5) 3_455 7 ?
S1 K1 Na1 64.47(3) 3_465 7 ?
S1 K1 Na1 65.72(3) 3_455 7 ?
O2 K2 O6 79.45(7) 1_565 . ?
O2 K2 O2 143.73(9) 1_565 . ?
O6 K2 O2 82.40(7) . . ?
O2 K2 O10 137.53(8) 1_565 4_545 ?
O6 K2 O10 140.08(8) . 4_545 ?
O2 K2 O10 72.27(7) . 4_545 ?
O2 K2 O9 71.78(7) 1_565 4 ?
O6 K2 O9 137.30(8) . 4 ?
O2 K2 O9 137.93(8) . 4 ?
O10 K2 O9 66.97(8) 4_545 4 ?
O2 K2 O9 122.12(8) 1_565 . ?
O6 K2 O9 71.97(8) . . ?
O2 K2 O9 80.59(7) . . ?
O10 K2 O9 73.80(8) 4_545 . ?
O9 K2 O9 97.36(7) 4 . ?
O2 K2 O10 79.97(7) 1_565 . ?
O6 K2 O10 70.99(8) . . ?
O2 K2 O10 122.80(8) . . ?
O10 K2 O10 97.27(7) 4_545 . ?
O9 K2 O10 73.41(8) 4 . ?
O9 K2 O10 43.58(8) . . ?
O2 K2 O1 48.62(6) 1_565 . ?
O6 K2 O1 74.13(7) . . ?
O2 K2 O1 96.21(7) . . ?
O10 K2 O1 137.65(8) 4_545 . ?
O9 K2 O1 106.71(7) 4 . ?
O9 K2 O1 146.07(8) . . ?
O10 K2 O1 121.83(7) . . ?
O2 K2 Ow 88.65(9) 1_565 . ?
O6 K2 Ow 146.05(8) . . ?
O2 K2 Ow 89.21(8) . . ?
O10 K2 Ow 65.27(9) 4_545 . ?
O9 K2 Ow 64.87(9) 4 . ?
O9 K2 Ow 138.99(9) . . ?
O10 K2 Ow 138.24(8) . . ?
O1 K2 Ow 74.18(8) . . ?
O2 K2 N1 101.15(8) 1_565 2_655 ?
O6 K2 N1 69.92(8) . 2_655 ?
O2 K2 N1 101.67(8) . 2_655 ?
O10 K2 N1 85.32(8) 4_545 2_655 ?
O9 K2 N1 85.24(8) 4 2_655 ?
O9 K2 N1 21.72(7) . 2_655 ?
O10 K2 N1 21.86(7) . 2_655 ?
O1 K2 N1 136.93(7) . 2_655 ?
Ow K2 N1 143.98(8) . 2_655 ?
O2 K2 S2 23.75(5) 1_565 1_565 ?
O6 K2 S2 72.61(5) . 1_565 ?
O2 K2 S2 120.19(5) . 1_565 ?
O10 K2 S2 147.10(7) 4_545 1_565 ?
O9 K2 S2 90.72(6) 4 1_565 ?
O9 K2 S2 135.41(6) . 1_565 ?
O10 K2 S2 99.05(6) . 1_565 ?
O1 K2 S2 25.21(4) . 1_565 ?
Ow K2 S2 83.72(7) . 1_565 ?
N1 K2 S2 117.93(6) 2_655 1_565 ?
O2 K2 S2 121.57(5) 1_565 . ?
O6 K2 S2 75.45(5) . . ?
O2 K2 S2 22.38(5) . . ?
O10 K2 S2 90.05(6) 4_545 . ?
O9 K2 S2 146.95(6) 4 . ?
O9 K2 S2 98.54(6) . . ?
O10 K2 S2 135.50(6) . . ?
O1 K2 S2 73.86(5) . . ?
Ow K2 S2 84.34(7) . . ?
N1 K2 S2 117.55(6) 2_655 . ?
S2 K2 S2 97.89(3) 1_565 . ?
O2 K2 H1 78.7(7) 1_565 . ?
O6 K2 H1 150.4(8) . . ?
O2 K2 H1 104.2(7) . . ?
O10 K2 H1 67.8(7) 4_545 . ?
O9 K2 H1 50.6(8) 4 . ?
O9 K2 H1 137.3(8) . . ?
O10 K2 H1 123.8(8) . . ?
O1 K2 H1 76.4(8) . . ?
Ow K2 H1 15.4(7) . . ?
N1 K2 H1 134.2(8) 2_655 . ?
S2 K2 H1 79.3(7) 1_565 . ?
S2 K2 H1 99.6(7) . . ?
O2 K2 H2 102.3(9) 1_565 . ?
O6 K2 H2 153.8(10) . . ?
O2 K2 H2 81.3(9) . . ?
O10 K2 H2 51.1(10) 4_545 . ?
O9 K2 H2 65.4(10) 4 . ?
O9 K2 H2 124.9(10) . . ?
O10 K2 H2 135.2(10) . . ?
O1 K2 H2 87.4(10) . . ?
Ow K2 H2 14.7(9) . . ?
N1 K2 H2 133.7(10) 2_655 . ?
S2 K2 H2 98.4(9) 1_565 . ?
S2 K2 H2 81.7(9) . . ?
H1 K2 H2 24.6(11) . . ?
O6 S1 O3 110.89(14) 2_645 5_645 ?
O6 S1 O4 110.64(14) 2_645 5_655 ?
O3 S1 O4 109.43(13) 5_645 5_655 ?
O6 S1 O7 110.57(14) 2_645 1_545 ?
O3 S1 O7 108.15(13) 5_645 1_545 ?
O4 S1 O7 107.06(13) 5_655 1_545 ?
O6 S1 Na2 111.05(10) 2_645 . ?
O3 S1 Na2 138.05(10) 5_645 . ?
O4 S1 Na2 53.44(10) 5_655 . ?
O7 S1 Na2 56.57(9) 1_545 . ?
O6 S1 Na2 154.84(11) 2_645 5_645 ?
O3 S1 Na2 63.70(9) 5_645 5_645 ?
O4 S1 Na2 54.64(9) 5_655 5_645 ?
O7 S1 Na2 94.07(10) 1_545 5_645 ?
Na2 S1 Na2 77.84(4) . 5_645 ?
O6 S1 Na2 113.04(10) 2_645 1_545 ?
O3 S1 Na2 45.28(10) 5_645 1_545 ?
O4 S1 Na2 135.37(10) 5_655 1_545 ?
O7 S1 Na2 65.26(9) 1_545 1_545 ?
Na2 S1 Na2 115.64(5) . 1_545 ?
Na2 S1 Na2 81.34(4) 5_645 1_545 ?
O6 S1 K1 55.58(9) 2_645 3_535 ?
O3 S1 K1 55.93(9) 5_645 3_535 ?
O4 S1 K1 134.34(10) 5_655 3_535 ?
O7 S1 K1 118.56(9) 1_545 3_535 ?
Na2 S1 K1 164.94(4) . 3_535 ?
Na2 S1 K1 117.22(4) 5_645 3_535 ?
Na2 S1 K1 69.02(3) 1_545 3_535 ?
O6 S1 K1 52.56(9) 2_645 3_545 ?
O3 S1 K1 139.77(11) 5_645 3_545 ?
O4 S1 K1 59.97(9) 5_655 3_545 ?
O7 S1 K1 112.04(9) 1_545 3_545 ?
Na2 S1 K1 70.41(3) . 3_545 ?
Na2 S1 K1 114.09(4) 5_645 3_545 ?
Na2 S1 K1 164.56(4) 1_545 3_545 ?
K1 S1 K1 101.57(3) 3_535 3_545 ?
O2 S2 O5 110.36(14) . 2_655 ?
O2 S2 O8 111.02(14) . . ?
O5 S2 O8 106.81(14) 2_655 . ?
O2 S2 O1 109.78(14) . 1_545 ?
O5 S2 O1 109.52(14) 2_655 1_545 ?
O8 S2 O1 109.30(14) . 1_545 ?
O2 S2 Ca1 126.38(9) . . ?
O5 S2 Ca1 53.26(9) 2_655 . ?
O8 S2 Ca1 53.54(9) . . ?
O1 S2 Ca1 123.84(11) 1_545 . ?
O2 S2 Na2 140.18(11) . . ?
O5 S2 Na2 107.44(10) 2_655 . ?
O8 S2 Na2 44.32(10) . . ?
O1 S2 Na2 67.57(10) 1_545 . ?
Ca1 S2 Na2 69.67(3) . . ?
O2 S2 K2 50.70(9) . 1_545 ?
O5 S2 K2 116.91(10) 2_655 1_545 ?
O8 S2 K2 136.11(10) . 1_545 ?
O1 S2 K2 60.16(10) 1_545 1_545 ?
Ca1 S2 K2 169.65(3) . 1_545 ?
Na2 S2 K2 119.38(4) . 1_545 ?
O2 S2 K1 49.61(10) . 4_545 ?
O5 S2 K1 62.43(10) 2_655 4_545 ?
O8 S2 K1 136.34(11) . 4_545 ?
O1 S2 K1 114.15(10) 1_545 4_545 ?
Ca1 S2 K1 102.55(3) . 4_545 ?
Na2 S2 K1 169.87(4) . 4_545 ?
K2 S2 K1 67.84(2) 1_545 4_545 ?
O2 S2 K2 47.37(9) . . ?
O5 S2 K2 94.78(10) 2_655 . ?
O8 S2 K2 74.01(10) . . ?
O1 S2 K2 152.55(10) 1_545 . ?
Ca1 S2 K2 80.80(3) . . ?
Na2 S2 K2 117.89(4) . . ?
K2 S2 K2 97.89(3) 1_545 . ?
K1 S2 K2 65.63(2) 4_545 . ?
Ow Na1 O3 96.08(11) . . ?
Ow Na1 O4 95.01(11) . . ?
O3 Na1 O4 78.61(9) . . ?
Ow Na1 O8 101.97(12) . . ?
O3 Na1 O8 92.58(9) . . ?
O4 Na1 O8 161.65(11) . . ?
Ow Na1 O1 102.14(11) . . ?
O3 Na1 O1 161.02(10) . . ?
O4 Na1 O1 104.76(9) . . ?
O8 Na1 O1 78.59(8) . . ?
Ow Na1 O7 172.68(11) . . ?
O3 Na1 O7 91.19(9) . . ?
O4 Na1 O7 87.22(9) . . ?
O8 Na1 O7 76.81(8) . . ?
O1 Na1 O7 70.54(8) . . ?
Ow Na1 Na2 126.55(11) . 1_565 ?
O3 Na1 Na2 110.96(8) . 1_565 ?
O4 Na1 Na2 50.23(6) . 1_565 ?
O8 Na1 Na2 120.96(8) . 1_565 ?
O1 Na1 Na2 61.63(7) . 1_565 ?
O7 Na1 Na2 50.62(6) . 1_565 ?
Ow Na1 Na2 126.65(11) . . ?
O3 Na1 Na2 54.68(6) . . ?
O4 Na1 Na2 116.69(8) . . ?
O8 Na1 Na2 46.61(7) . . ?
O1 Na1 Na2 108.84(7) . . ?
O7 Na1 Na2 57.64(6) . . ?
Na2 Na1 Na2 106.39(5) 1_565 . ?
Ow Na1 K1 52.88(8) . 7 ?
O3 Na1 K1 55.00(6) . 7 ?
O4 Na1 K1 57.83(6) . 7 ?
O8 Na1 K1 129.13(7) . 7 ?
O1 Na1 K1 142.56(7) . 7 ?
O7 Na1 K1 133.35(7) . 7 ?
Na2 Na1 K1 107.87(4) 1_565 7 ?
Na2 Na1 K1 108.59(4) . 7 ?
Ow Na1 Ca1 131.17(9) . . ?
O3 Na1 Ca1 118.21(7) . . ?
O4 Na1 Ca1 123.58(7) . . ?
O8 Na1 Ca1 47.21(6) . . ?
O1 Na1 Ca1 44.22(6) . . ?
O7 Na1 Ca1 43.16(5) . . ?
Na2 Na1 Ca1 74.41(4) 1_565 . ?
Na2 Na1 Ca1 64.65(4) . . ?
K1 Na1 Ca1 173.19(5) 7 . ?
Ow Na1 Fe1 130.80(11) . . ?
O3 Na1 Fe1 127.8(3) . . ?
O4 Na1 Fe1 112.8(4) . . ?
O8 Na1 Fe1 60.3(4) . . ?
O1 Na1 Fe1 33.5(3) . . ?
O7 Na1 Fe1 42.31(6) . . ?
Na2 Na1 Fe1 62.6(4) 1_565 . ?
Na2 Na1 Fe1 76.6(4) . . ?
K1 Na1 Fe1 170.4(4) 7 . ?
Ca1 Na1 Fe1 13.9(4) . . ?
Ow Na1 Na2 117.56(9) . 5_655 ?
O3 Na1 Na2 42.54(6) . 5_655 ?
O4 Na1 Na2 44.47(6) . 5_655 ?
O8 Na1 Na2 119.45(8) . 5_655 ?
O1 Na1 Na2 128.79(8) . 5_655 ?
O7 Na1 Na2 68.69(6) . 5_655 ?
Na2 Na1 Na2 68.82(4) 1_565 5_655 ?
Na2 Na1 Na2 72.86(4) . 5_655 ?
K1 Na1 Na2 64.71(3) 7 5_655 ?
Ca1 Na1 Na2 111.12(4) . 5_655 ?
Fe1 Na1 Na2 110.48(6) . 5_655 ?
O5 Na2 O3 86.31(9) . 5_655 ?
O5 Na2 O8 80.12(9) . . ?
O3 Na2 O8 118.90(9) 5_655 . ?
O5 Na2 O4 98.81(9) . 5_655 ?
O3 Na2 O4 73.43(8) 5_655 5_655 ?
O8 Na2 O4 167.34(9) . 5_655 ?
O5 Na2 O4 161.66(10) . 1_545 ?
O3 Na2 O4 110.32(9) 5_655 1_545 ?
O8 Na2 O4 97.53(9) . 1_545 ?
O4 Na2 O4 79.47(9) 5_655 1_545 ?
O5 Na2 O7 82.85(8) . 1_545 ?
O3 Na2 O7 125.40(9) 5_655 1_545 ?
O8 Na2 O7 111.55(9) . 1_545 ?
O4 Na2 O7 55.93(7) 5_655 1_545 ?
O4 Na2 O7 81.13(8) 1_545 1_545 ?
O5 Na2 O3 142.24(9) . . ?
O3 Na2 O3 75.47(9) 5_655 . ?
O8 Na2 O3 80.33(8) . . ?
O4 Na2 O3 106.95(8) 5_655 . ?
O4 Na2 O3 53.50(7) 1_545 . ?
O7 Na2 O3 134.56(8) 1_545 . ?
O5 Na2 O7 68.38(8) . . ?
O3 Na2 O7 52.23(7) 5_655 . ?
O8 Na2 O7 67.50(7) . . ?
O4 Na2 O7 124.01(9) 5_655 . ?
O4 Na2 O7 127.74(8) 1_545 . ?
O7 Na2 O7 151.08(10) 1_545 . ?
O3 Na2 O7 74.36(7) . . ?
O5 Na2 S1 85.37(7) . . ?
O3 Na2 S1 97.12(7) 5_655 . ?
O8 Na2 S1 139.78(7) . . ?
O4 Na2 S1 28.20(5) 5_655 . ?
O4 Na2 S1 84.92(6) 1_545 . ?
O7 Na2 S1 28.87(5) 1_545 . ?
O3 Na2 S1 128.99(6) . . ?
O7 Na2 S1 139.17(7) . . ?
O5 Na2 S1 169.88(8) . 5_645 ?
O3 Na2 S1 86.06(7) 5_655 5_645 ?
O8 Na2 S1 97.82(7) . 5_645 ?
O4 Na2 S1 85.35(6) 5_655 5_645 ?
O4 Na2 S1 28.18(5) 1_545 5_645 ?
O7 Na2 S1 107.02(7) 1_545 5_645 ?
O3 Na2 S1 28.38(5) . 5_645 ?
O7 Na2 S1 101.64(6) . 5_645 ?
S1 Na2 S1 102.16(4) . 5_645 ?
O5 Na2 S1 71.78(7) . 1_565 ?
O3 Na2 S1 25.54(5) 5_655 1_565 ?
O8 Na2 S1 95.06(7) . 1_565 ?
O4 Na2 S1 96.57(7) 5_655 1_565 ?
O4 Na2 S1 126.53(7) 1_545 1_565 ?
O7 Na2 S1 139.38(7) 1_545 1_565 ?
O3 Na2 S1 78.16(6) . 1_565 ?
O7 Na2 S1 27.56(5) . 1_565 ?
S1 Na2 S1 115.65(5) . 1_565 ?
S1 Na2 S1 98.66(4) 5_645 1_565 ?
O5 Na2 S2 73.44(7) . . ?
O3 Na2 S2 139.80(7) 5_655 . ?
O8 Na2 S2 24.90(5) . . ?
O4 Na2 S2 142.72(7) 5_655 . ?
O4 Na2 S2 96.73(7) 1_545 . ?
O7 Na2 S2 86.79(6) 1_545 . ?
O3 Na2 S2 99.71(7) . . ?
O7 Na2 S2 87.77(6) . . ?
S1 Na2 S2 114.89(4) . . ?
S1 Na2 S2 108.70(4) 5_645 . ?
S1 Na2 S2 114.33(4) 1_565 . ?
S2 O1 Fe1 116.5(7) 1_565 . ?
S2 O1 Ca1 133.25(13) 1_565 . ?
Fe1 O1 Ca1 18.8(7) . . ?
S2 O1 Na1 133.23(14) 1_565 . ?
Fe1 O1 Na1 103.3(5) . . ?
Ca1 O1 Na1 90.86(8) . . ?
S2 O1 K2 94.63(12) 1_565 . ?
Fe1 O1 K2 120.5(6) . . ?
Ca1 O1 K2 105.93(8) . . ?
Na1 O1 K2 84.73(7) . . ?
S2 O2 K1 106.91(12) . 4_545 ?
S2 O2 K2 105.54(11) . 1_545 ?
K1 O2 K2 88.51(7) 4_545 1_545 ?
S2 O2 K2 110.25(11) . . ?
K1 O2 K2 86.64(7) 4_545 . ?
K2 O2 K2 143.73(9) 1_545 . ?
S1 O3 Na1 153.56(15) 5_645 . ?
S1 O3 Na2 109.19(13) 5_645 5_655 ?
Na1 O3 Na2 97.05(9) . 5_655 ?
S1 O3 Na2 87.92(10) 5_645 . ?
Na1 O3 Na2 82.20(8) . . ?
Na2 O3 Na2 104.53(9) 5_655 . ?
S1 O3 K1 99.07(11) 5_645 7 ?
Na1 O3 K1 83.67(7) . 7 ?
Na2 O3 K1 90.31(8) 5_655 7 ?
Na2 O3 K1 160.61(10) . 7 ?
S1 O4 Na1 165.88(16) 5_655 . ?
S1 O4 Na2 98.36(12) 5_655 5_655 ?
Na1 O4 Na2 94.90(9) . 5_655 ?
S1 O4 Na2 97.19(11) 5_655 1_565 ?
Na1 O4 Na2 85.09(8) . 1_565 ?
Na2 O4 Na2 100.53(9) 5_655 1_565 ?
S1 O4 K1 94.87(11) 5_655 7 ?
Na1 O4 K1 81.12(7) . 7 ?
Na2 O4 K1 86.26(7) 5_655 7 ?
Na2 O4 K1 165.12(10) 1_565 7 ?
S2 O5 Na2 157.93(15) 2_655 . ?
S2 O5 Ca1 99.47(11) 2_655 . ?
Na2 O5 Ca1 97.03(8) . . ?
S2 O5 K1 92.83(11) 2_655 3_545 ?
Na2 O5 K1 86.65(8) . 3_545 ?
Ca1 O5 K1 132.61(9) . 3_545 ?
S1 O6 K2 155.22(15) 2_665 . ?
S1 O6 K1 103.23(11) 2_665 4 ?
K2 O6 K1 87.75(6) . 4 ?
S1 O6 K1 99.80(11) 2_665 4_545 ?
K2 O6 K1 85.01(6) . 4_545 ?
K1 O6 K1 139.33(10) 4 4_545 ?
S1 O7 Fe1 137.17(15) 1_565 . ?
S1 O7 Ca1 134.58(14) 1_565 . ?
Fe1 O7 Ca1 20.5(6) . . ?
S1 O7 Na1 130.42(13) 1_565 . ?
Fe1 O7 Na1 92.41(9) . . ?
Ca1 O7 Na1 91.28(8) . . ?
S1 O7 Na2 94.56(11) 1_565 1_565 ?
Fe1 O7 Na2 91.4(6) . 1_565 ?
Ca1 O7 Na2 111.45(9) . 1_565 ?
Na1 O7 Na2 80.85(8) . 1_565 ?
S1 O7 Na2 87.18(10) 1_565 . ?
Fe1 O7 Na2 106.9(7) . . ?
Ca1 O7 Na2 86.67(8) . . ?
Na1 O7 Na2 76.23(7) . . ?
Na2 O7 Na2 151.08(10) 1_565 . ?
S2 O8 Na1 156.92(16) . . ?
S2 O8 Na2 110.78(13) . . ?
Na1 O8 Na2 89.20(9) . . ?
S2 O8 Ca1 98.95(12) . . ?
Na1 O8 Ca1 90.68(8) . . ?
Na2 O8 Ca1 94.15(9) . . ?
Na1 Ow K1 85.87(10) . 7 ?
Na1 Ow K2 84.97(10) . . ?
K1 Ow K2 170.84(12) 7 . ?
Na1 Ow H1 119(3) . . ?
K1 Ow H1 107(3) 7 . ?
K2 Ow H1 77(3) . . ?
Na1 Ow H2 125(4) . . ?
K1 Ow H2 111(4) 7 . ?
K2 Ow H2 74(4) . . ?
H1 Ow H2 105(5) . . ?
N1 O9 K1 130.1(2) 2_655 4_545 ?
N1 O9 K2 116.3(2) 2_655 4_545 ?
K1 O9 K2 110.31(9) 4_545 4_545 ?
N1 O9 K2 98.4(2) 2_655 . ?
K1 O9 K2 84.61(8) 4_545 . ?
K2 O9 K2 106.13(9) 4_545 . ?
N1 O10 K1 130.3(2) 2_655 4 ?
N1 O10 K2 115.8(2) 2_655 4 ?
K1 O10 K2 110.28(9) 4 4 ?
N1 O10 K2 98.0(2) 2_655 . ?
K1 O10 K2 85.58(8) 4 . ?
K2 O10 K2 106.65(9) 4 . ?
O11 N1 O9 120.0(3) . 2_655 ?
O11 N1 O10 120.0(3) . 2_655 ?
O9 N1 O10 120.0(4) 2_655 2_655 ?
O11 N1 K2 178.4(3) . 2_655 ?
O9 N1 K2 59.9(2) 2_655 2_655 ?
O10 N1 K2 60.1(2) 2_655 2_655 ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.110

