 
data_shelx
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ca0.19 K0.50 Na0.50 O4 S Zn0.31' 
_chemical_formula_weight          155.00

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'
 'S'  'S'   0.1246   0.1234
 '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'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn'  'Zn'   0.2839   1.4301
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_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                    16.007(2)
_cell_length_b                    9.5239(11)
_cell_length_c                    9.1182(10)
_cell_angle_alpha                 90
_cell_angle_beta                  94.828(7)
_cell_angle_gamma                 90
_cell_volume                      1385.2(3)
_cell_formula_units_Z             16
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     920
_cell_measurement_theta_min       2.491
_cell_measurement_theta_max       23.924
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     2.973          
_exptl_crystal_F_000              1218
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     3.823
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker Apex 2 Duo'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             8261
_diffrn_reflns_av_unetI/netI      0.0400
_diffrn_reflns_av_R_equivalents   0.0626
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          2.491
_diffrn_reflns_theta_max          23.924
_diffrn_reflns_theta_full         23.924
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              1081
_reflns_number_gt                 855
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0152P)²+4.7772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.00048(17)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          1081
_refine_ls_number_parameters      123
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0466
_refine_ls_R_factor_gt            0.0296
_refine_ls_wR_factor_ref          0.0583
_refine_ls_wR_factor_gt           0.0522
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.050
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
K K 0.38480(7) 0.94023(10) 0.17872(10) 0.0299(3) Uani 1 1 d . . . . .
Zn Zn 0.13799(4) 0.80137(7) 0.17301(7) 0.0204(3) Uani 0.621(4) 1 d . . P . .
Na1 Na 0.13799(4) 0.80137(7) 0.17301(7) 0.0204(3) Uani 0.379(4) 1 d . . P . .
Na2 Na 0.250000 0.750000 0.500000 0.0271(6) Uani 1 2 d S . P . .
Ca Ca 0.000000 0.93273(15) -0.250000 0.0360(7) Uani 0.759(12) 2 d S T P . .
Na3 Na 0.000000 0.93273(15) -0.250000 0.0360(7) Uani 0.241(12) 2 d S T P . .
S1 S 0.20870(7) 1.09183(12) 0.35118(11) 0.0219(3) Uani 1 1 d . . . . .
S2 S -0.02781(8) 0.74074(13) 0.04367(11) 0.0243(3) Uani 1 1 d . . . . .
O1 O 0.2466(2) 0.6918(4) 0.2380(3) 0.0395(9) Uani 1 1 d . . . . .
O2 O -0.1086(2) 0.7243(3) 0.1087(3) 0.0317(8) Uani 1 1 d . . . . .
O3 O 0.2673(2) 0.9997(3) 0.4326(3) 0.0402(9) Uani 1 1 d . . . . .
O4 O 0.1600(2) 1.1742(4) 0.4485(4) 0.0475(10) Uani 1 1 d . . . . .
O5 O 0.0312(2) 0.6300(4) 0.0929(3) 0.0454(10) Uani 1 1 d . . . . .
O6 O 0.1502(2) 1.0118(4) 0.2510(4) 0.0480(10) Uani 1 1 d . . . . .
O7 O -0.0415(2) 0.7395(4) -0.1159(3) 0.0463(11) Uani 1 1 d . . . . .
O8 O 0.0106(2) 0.8749(4) 0.0932(4) 0.0522(11) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
K O7 2.730(3) 8_566 ?
K O2 2.784(3) 3 ?
K O4 2.853(3) 4_545 ?
K O3 2.862(3) 6_575 ?
K O5 2.989(3) 4 ?
K O5 2.992(3) 7_565 ?
K O5 3.111(4) 3 ?
K O7 3.130(4) 7_565 ?
K O3 3.154(4) . ?
K O1 3.314(4) . ?
K O1 3.318(4) 4 ?
K S2 3.4575(16) 3 ?
Zn O1 2.072(3) . ?
Zn O4 2.119(3) 6_575 ?
Zn O6 2.130(4) . ?
Zn O2 2.210(3) 2 ?
Zn O8 2.220(4) . ?
Zn O5 2.431(4) . ?
Zn Na2 3.3829(7) . ?
Zn Ca 3.4707(13) 5_575 ?
Na2 O2 2.406(3) 8_566 ?
Na2 O2 2.406(3) 2 ?
Na2 O1 2.449(3) 7_566 ?
Na2 O1 2.449(3) . ?
Na2 O3 2.478(3) . ?
Na2 O3 2.478(3) 7_566 ?
Ca O7 2.336(4) 2_554 ?
Ca O7 2.336(4) . ?
Ca O8 2.339(3) 5_575 ?
Ca O8 2.339(3) 6_575 ?
Ca O6 2.461(4) 6_575 ?
Ca O6 2.461(4) 5_575 ?
Ca S2 3.3034(14) 2_554 ?
Ca S2 3.3034(14) . ?
Ca S1 3.3982(12) 5_575 ?
Ca S1 3.3982(12) 6_575 ?
S1 O3 1.443(3) . ?
S1 O4 1.458(3) . ?
S1 O6 1.466(3) . ?
S1 O1 1.475(3) 4 ?
S2 O7 1.454(3) . ?
S2 O5 1.462(3) . ?
S2 O8 1.473(3) . ?
S2 O2 1.475(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
O7 K O2 138.08(10) 8_566 3 ?
O7 K O4 78.52(10) 8_566 4_545 ?
O2 K O4 141.53(10) 3 4_545 ?
O7 K O3 151.69(10) 8_566 6_575 ?
O2 K O3 70.19(9) 3 6_575 ?
O4 K O3 74.49(10) 4_545 6_575 ?
O7 K O5 76.03(10) 8_566 4 ?
O2 K O5 63.18(9) 3 4 ?
O4 K O5 154.54(11) 4_545 4 ?
O3 K O5 130.75(10) 6_575 4 ?
O7 K O5 103.26(10) 8_566 7_565 ?
O2 K O5 89.92(10) 3 7_565 ?
O4 K O5 65.17(10) 4_545 7_565 ?
O3 K O5 72.94(10) 6_575 7_565 ?
O5 K O5 120.31(12) 4 7_565 ?
O7 K O5 104.22(10) 8_566 3 ?
O2 K O5 48.22(9) 3 3 ?
O4 K O5 125.63(10) 4_545 3 ?
O3 K O5 98.39(9) 6_575 3 ?
O5 K O5 61.31(11) 4 3 ?
O5 K O5 61.39(12) 7_565 3 ?
O7 K O7 58.39(12) 8_566 7_565 ?
O2 K O7 116.30(10) 3 7_565 ?
O4 K O7 67.52(10) 4_545 7_565 ?
O3 K O7 116.73(9) 6_575 7_565 ?
O5 K O7 97.91(10) 4 7_565 ?
O5 K O7 45.84(8) 7_565 7_565 ?
O5 K O7 68.86(10) 3 7_565 ?
O7 K O3 81.91(10) 8_566 . ?
O2 K O3 91.74(9) 3 . ?
O4 K O3 108.24(10) 4_545 . ?
O3 K O3 98.44(10) 6_575 . ?
O5 K O3 68.97(9) 4 . ?
O5 K O3 170.06(10) 7_565 . ?
O5 K O3 126.04(9) 3 . ?
O7 K O3 140.28(8) 7_565 . ?
O7 K O1 72.31(9) 8_566 . ?
O2 K O1 140.37(10) 3 . ?
O4 K O1 44.26(9) 4_545 . ?
O3 K O1 82.36(9) 6_575 . ?
O5 K O1 125.82(9) 4 . ?
O5 K O1 109.14(9) 7_565 . ?
O5 K O1 169.38(9) 3 . ?
O7 K O1 101.27(9) 7_565 . ?
O3 K O1 63.99(8) . . ?
O7 K O1 122.77(10) 8_566 4 ?
O2 K O1 52.28(9) 3 4 ?
O4 K O1 126.28(10) 4_545 4 ?
O3 K O1 69.39(9) 6_575 4 ?
O5 K O1 70.17(9) 4 4 ?
O5 K O1 133.52(9) 7_565 4 ?
O5 K O1 98.27(9) 3 4 ?
O7 K O1 165.99(9) 7_565 4 ?
O3 K O1 43.41(8) . 4 ?
O1 K O1 91.92(3) . 4 ?
O7 K S2 126.79(9) 8_566 3 ?
O2 K S2 24.42(7) 3 3 ?
O4 K S2 133.30(8) 4_545 3 ?
O3 K S2 79.29(7) 6_575 3 ?
O5 K S2 64.91(7) 4 3 ?
O5 K S2 70.53(8) 7_565 3 ?
O5 K S2 25.00(6) 3 3 ?
O7 K S2 91.90(8) 7_565 3 ?
O3 K S2 113.37(7) . 3 ?
O1 K S2 160.84(7) . 3 ?
O1 K S2 76.54(6) 4 3 ?
O1 Zn O4 97.34(14) . 6_575 ?
O1 Zn O6 109.11(13) . . ?
O4 Zn O6 101.59(13) 6_575 . ?
O1 Zn O2 79.19(12) . 2 ?
O4 Zn O2 166.49(12) 6_575 2 ?
O6 Zn O2 91.86(13) . 2 ?
O1 Zn O8 168.11(13) . . ?
O4 Zn O8 82.60(14) 6_575 . ?
O6 Zn O8 82.44(13) . . ?
O2 Zn O8 98.09(12) 2 . ?
O1 Zn O5 107.43(13) . . ?
O4 Zn O5 87.33(12) 6_575 . ?
O6 Zn O5 140.77(13) . . ?
O2 Zn O5 81.36(11) 2 . ?
O8 Zn O5 60.69(12) . . ?
O1 Zn Na2 45.99(8) . . ?
O4 Zn Na2 138.46(11) 6_575 . ?
O6 Zn Na2 79.33(9) . . ?
O2 Zn Na2 45.18(8) 2 . ?
O8 Zn Na2 137.62(9) . . ?
O5 Zn Na2 118.34(7) . . ?
O1 Zn Ca 147.47(9) . 5_575 ?
O4 Zn Ca 105.99(10) 6_575 5_575 ?
O6 Zn Ca 44.61(10) . 5_575 ?
O2 Zn Ca 82.68(8) 2 5_575 ?
O8 Zn Ca 41.70(8) . 5_575 ?
O5 Zn Ca 96.17(8) . 5_575 ?
Na2 Zn Ca 103.084(18) . 5_575 ?
O1 Zn K 62.38(10) . 4_545 ?
O4 Zn K 118.78(10) 6_575 4_545 ?
O6 Zn K 139.18(10) . 4_545 ?
O2 Zn K 48.04(8) 2 4_545 ?
O8 Zn K 107.17(9) . 4_545 ?
O5 Zn K 53.20(7) . 4_545 ?
Na2 Zn K 66.883(19) . 4_545 ?
Ca Zn K 121.12(3) 5_575 4_545 ?
O1 Zn K 87.50(9) . 7_565 ?
O4 Zn K 44.70(9) 6_575 7_565 ?
O6 Zn K 145.18(9) . 7_565 ?
O2 Zn K 121.83(8) 2 7_565 ?
O8 Zn K 84.14(8) . 7_565 ?
O5 Zn K 49.35(8) . 7_565 ?
Na2 Zn K 129.72(2) . 7_565 ?
Ca Zn K 125.03(2) 5_575 7_565 ?
K Zn K 75.578(17) 4_545 7_565 ?
O2 Na2 O2 180.0 8_566 2 ?
O2 Na2 O1 68.44(11) 8_566 7_566 ?
O2 Na2 O1 111.56(11) 2 7_566 ?
O2 Na2 O1 111.56(11) 8_566 . ?
O2 Na2 O1 68.44(11) 2 . ?
O1 Na2 O1 180.0 7_566 . ?
O2 Na2 O3 83.31(10) 8_566 . ?
O2 Na2 O3 96.69(10) 2 . ?
O1 Na2 O3 91.77(11) 7_566 . ?
O1 Na2 O3 88.23(11) . . ?
O2 Na2 O3 96.69(10) 8_566 7_566 ?
O2 Na2 O3 83.31(10) 2 7_566 ?
O1 Na2 O3 88.23(11) 7_566 7_566 ?
O1 Na2 O3 91.77(11) . 7_566 ?
O3 Na2 O3 180.00(4) . 7_566 ?
O2 Na2 Zn 139.35(8) 8_566 . ?
O2 Na2 Zn 40.65(8) 2 . ?
O1 Na2 Zn 142.52(8) 7_566 . ?
O1 Na2 Zn 37.47(8) . . ?
O3 Na2 Zn 72.82(7) . . ?
O3 Na2 Zn 107.18(7) 7_566 . ?
O2 Na2 Zn 40.65(8) 8_566 7_566 ?
O2 Na2 Zn 139.35(8) 2 7_566 ?
O1 Na2 Zn 37.48(8) 7_566 7_566 ?
O1 Na2 Zn 142.53(8) . 7_566 ?
O3 Na2 Zn 107.18(7) . 7_566 ?
O3 Na2 Zn 72.82(7) 7_566 7_566 ?
Zn Na2 Zn 180.0 . 7_566 ?
O2 Na2 K 135.42(7) 8_566 4_545 ?
O2 Na2 K 44.58(7) 2 4_545 ?
O1 Na2 K 122.76(9) 7_566 4_545 ?
O1 Na2 K 57.24(9) . 4_545 ?
O3 Na2 K 133.40(7) . 4_545 ?
O3 Na2 K 46.60(7) 7_566 4_545 ?
Zn Na2 K 60.725(19) . 4_545 ?
Zn Na2 K 119.276(19) 7_566 4_545 ?
O2 Na2 K 44.58(7) 8_566 6_576 ?
O2 Na2 K 135.42(7) 2 6_576 ?
O1 Na2 K 57.24(9) 7_566 6_576 ?
O1 Na2 K 122.76(9) . 6_576 ?
O3 Na2 K 46.60(7) . 6_576 ?
O3 Na2 K 133.40(7) 7_566 6_576 ?
Zn Na2 K 119.275(19) . 6_576 ?
Zn Na2 K 60.724(19) 7_566 6_576 ?
K Na2 K 180.0 4_545 6_576 ?
O2 Na2 K 73.86(8) 8_566 . ?
O2 Na2 K 106.14(8) 2 . ?
O1 Na2 K 127.83(9) 7_566 . ?
O1 Na2 K 52.17(9) . . ?
O3 Na2 K 48.47(8) . . ?
O3 Na2 K 131.53(8) 7_566 . ?
Zn Na2 K 65.64(2) . . ?
Zn Na2 K 114.36(2) 7_566 . ?
K Na2 K 109.375(16) 4_545 . ?
K Na2 K 70.625(16) 6_576 . ?
O7 Ca O7 76.09(17) 2_554 . ?
O7 Ca O8 167.23(13) 2_554 5_575 ?
O7 Ca O8 104.97(11) . 5_575 ?
O7 Ca O8 104.97(11) 2_554 6_575 ?
O7 Ca O8 167.23(13) . 6_575 ?
O8 Ca O8 76.89(18) 5_575 6_575 ?
O7 Ca O6 81.38(12) 2_554 6_575 ?
O7 Ca O6 119.22(12) . 6_575 ?
O8 Ca O6 87.19(12) 5_575 6_575 ?
O8 Ca O6 73.29(13) 6_575 6_575 ?
O7 Ca O6 119.22(12) 2_554 5_575 ?
O7 Ca O6 81.38(12) . 5_575 ?
O8 Ca O6 73.29(13) 5_575 5_575 ?
O8 Ca O6 87.19(13) 6_575 5_575 ?
O6 Ca O6 155.20(17) 6_575 5_575 ?
O7 Ca S2 22.52(7) 2_554 2_554 ?
O7 Ca S2 92.97(9) . 2_554 ?
O8 Ca S2 161.96(10) 5_575 2_554 ?
O8 Ca S2 85.19(9) 6_575 2_554 ?
O6 Ca S2 85.61(8) 6_575 2_554 ?
O6 Ca S2 108.32(8) 5_575 2_554 ?
O7 Ca S2 92.97(9) 2_554 . ?
O7 Ca S2 22.52(7) . . ?
O8 Ca S2 85.19(9) 5_575 . ?
O8 Ca S2 161.96(10) 6_575 . ?
O6 Ca S2 108.32(8) 6_575 . ?
O6 Ca S2 85.61(8) 5_575 . ?
S2 Ca S2 112.78(6) 2_554 . ?
O7 Ca S1 96.91(9) 2_554 5_575 ?
O7 Ca S1 76.78(9) . 5_575 ?
O8 Ca S1 95.70(10) 5_575 5_575 ?
O8 Ca S1 90.48(10) 6_575 5_575 ?
O6 Ca S1 162.47(9) 6_575 5_575 ?
O6 Ca S1 22.48(8) 5_575 5_575 ?
S2 Ca S1 86.46(3) 2_554 5_575 ?
S2 Ca S1 89.17(3) . 5_575 ?
O7 Ca S1 76.78(9) 2_554 6_575 ?
O7 Ca S1 96.91(9) . 6_575 ?
O8 Ca S1 90.48(10) 5_575 6_575 ?
O8 Ca S1 95.70(10) 6_575 6_575 ?
O6 Ca S1 22.48(8) 6_575 6_575 ?
O6 Ca S1 162.47(9) 5_575 6_575 ?
S2 Ca S1 89.17(3) 2_554 6_575 ?
S2 Ca S1 86.46(3) . 6_575 ?
S1 Ca S1 172.11(6) 5_575 6_575 ?
O7 Ca Zn 104.76(9) 2_554 6_575 ?
O7 Ca Zn 153.44(8) . 6_575 ?
O8 Ca Zn 68.44(9) 5_575 6_575 ?
O8 Ca Zn 39.15(10) 6_575 6_575 ?
O6 Ca Zn 37.42(8) 6_575 6_575 ?
O6 Ca Zn 118.73(9) 5_575 6_575 ?
S2 Ca Zn 96.23(3) 2_554 6_575 ?
S2 Ca Zn 134.37(2) . 6_575 ?
S1 Ca Zn 128.55(4) 5_575 6_575 ?
S1 Ca Zn 58.49(2) 6_575 6_575 ?
O7 Ca Zn 153.44(8) 2_554 5_575 ?
O7 Ca Zn 104.76(9) . 5_575 ?
O8 Ca Zn 39.15(10) 5_575 5_575 ?
O8 Ca Zn 68.44(9) 6_575 5_575 ?
O6 Ca Zn 118.73(9) 6_575 5_575 ?
O6 Ca Zn 37.42(8) 5_575 5_575 ?
S2 Ca Zn 134.37(2) 2_554 5_575 ?
S2 Ca Zn 96.23(3) . 5_575 ?
S1 Ca Zn 58.49(2) 5_575 5_575 ?
S1 Ca Zn 128.55(4) 6_575 5_575 ?
Zn Ca Zn 86.29(4) 6_575 5_575 ?
O3 S1 O4 111.8(2) . . ?
O3 S1 O6 111.0(2) . . ?
O4 S1 O6 108.2(2) . . ?
O3 S1 O1 110.5(2) . 4 ?
O4 S1 O1 107.3(2) . 4 ?
O6 S1 O1 107.81(19) . 4 ?
O3 S1 Ca 132.81(15) . 5_575 ?
O4 S1 Ca 68.80(16) . 5_575 ?
O6 S1 Ca 39.94(16) . 5_575 ?
O1 S1 Ca 113.95(14) 4 5_575 ?
O3 S1 K 59.16(14) . . ?
O4 S1 K 161.68(17) . . ?
O6 S1 K 90.09(16) . . ?
O1 S1 K 65.73(15) 4 . ?
Ca S1 K 129.40(4) 5_575 . ?
O3 S1 K 146.89(14) . 4 ?
O4 S1 K 46.99(13) . 4 ?
O6 S1 K 100.98(15) . 4 ?
O1 S1 K 65.54(15) 4 4 ?
Ca S1 K 69.75(4) 5_575 4 ?
K S1 K 131.12(4) . 4 ?
O7 S2 O5 110.0(2) . . ?
O7 S2 O8 109.7(2) . . ?
O5 S2 O8 106.8(2) . . ?
O7 S2 O2 109.7(2) . . ?
O5 S2 O2 111.5(2) . . ?
O8 S2 O2 109.07(19) . . ?
O7 S2 Ca 38.00(15) . . ?
O5 S2 Ca 121.40(15) . . ?
O8 S2 Ca 71.75(14) . . ?
O2 S2 Ca 124.53(13) . . ?
O7 S2 K 108.57(16) . 3_445 ?
O5 S2 K 64.12(15) . 3_445 ?
O8 S2 K 141.28(14) . 3_445 ?
O2 S2 K 51.29(13) . 3_445 ?
Ca S2 K 146.41(4) . 3_445 ?
O7 S2 K 58.99(15) . 7_565 ?
O5 S2 K 53.53(13) . 7_565 ?
O8 S2 K 108.50(15) . 7_565 ?
O2 S2 K 142.32(14) . 7_565 ?
Ca S2 K 71.02(3) . 7_565 ?
K S2 K 95.70(4) 3_445 7_565 ?
S1 O1 Zn 127.00(18) 4_545 . ?
S1 O1 Na2 135.39(19) 4_545 . ?
Zn O1 Na2 96.53(12) . . ?
S1 O1 K 90.56(16) 4_545 . ?
Zn O1 K 98.58(12) . . ?
Na2 O1 K 92.12(10) . . ?
S1 O1 K 90.37(16) 4_545 4_545 ?
Zn O1 K 84.03(12) . 4_545 ?
Na2 O1 K 84.40(10) . 4_545 ?
K O1 K 175.89(10) . 4_545 ?
S2 O2 Zn 125.96(18) . 2 ?
S2 O2 Na2 130.53(17) . 2 ?
Zn O2 Na2 94.17(12) 2 2 ?
S2 O2 K 104.30(16) . 3_445 ?
Zn O2 K 95.79(10) 2 3_445 ?
Na2 O2 K 98.08(10) 2 3_445 ?
S1 O3 Na2 129.0(2) . . ?
S1 O3 K 129.62(19) . 6_576 ?
Na2 O3 K 94.42(9) . 6_576 ?
S1 O3 K 97.70(16) . . ?
Na2 O3 K 95.49(10) . . ?
K O3 K 102.62(11) 6_576 . ?
S1 O4 Zn 142.0(2) . 6_576 ?
S1 O4 K 111.06(17) . 4 ?
Zn O4 K 103.80(13) 6_576 4 ?
S2 O5 Zn 91.58(18) . . ?
S2 O5 K 153.07(18) . 4_545 ?
Zn O5 K 86.17(10) . 4_545 ?
S2 O5 K 103.34(15) . 7_565 ?
Zn O5 K 92.59(11) . 7_565 ?
K O5 K 103.56(10) 4_545 7_565 ?
S2 O5 K 90.88(17) . 3_445 ?
Zn O5 K 147.15(12) . 3_445 ?
K O5 K 77.17(9) 4_545 3_445 ?
K O5 K 118.61(12) 7_565 3_445 ?
S1 O6 Zn 137.2(2) . . ?
S1 O6 Ca 117.6(2) . 5_575 ?
Zn O6 Ca 97.97(13) . 5_575 ?
S2 O7 Ca 119.5(2) . . ?
S2 O7 K 135.4(2) . 8_465 ?
Ca O7 K 105.10(10) . 8_465 ?
S2 O7 K 97.56(16) . 7_565 ?
Ca O7 K 93.86(12) . 7_565 ?
K O7 K 80.69(10) 8_465 7_565 ?
S2 O8 Zn 100.1(2) . . ?
S2 O8 Ca 144.8(2) . 5_575 ?
Zn O8 Ca 99.15(14) . 5_575 ?
 
_refine_diff_density_max    0.375
_refine_diff_density_min   -0.438
_refine_diff_density_rms    0.095



