 
data_cuatrocapaite-(NH4)
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_mineral            'cuatrocapaite-(NH4)' 
_chemical_compound_source         'Torrecillas, Chile'
_chemical_formula_sum
 'As12 H30.88 Cl6 K0.35 Mg0.79 N2.65 Na1.72 O33.44' 
_chemical_formula_weight          1787.46

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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'
 'N'  'N'   0.0061   0.0033
 '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'
 'K'  'K'   0.2009   0.2494
 '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'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            166
_space_group_name_H-M_alt         'R -3 m :H'
_space_group_name_Hall            '-R 3 2"'
 
_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'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-y, -x, z'
 'x, x-y, z'
 '-x+y, y, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 '-y+2/3, -x+1/3, z+1/3'
 'x+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, y+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-y+1/3, -x+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, y+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'y, x, -z'
 '-x, -x+y, -z'
 'x-y, -y, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 'y+2/3, x+1/3, -z+1/3'
 '-x+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, -y+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 'y+1/3, x+2/3, -z+2/3'
 '-x+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, -y+2/3, -z+2/3'
 
_cell_length_a                    5.25321(19)
_cell_length_b                    5.25321(19)
_cell_length_c                    46.6882(19)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1115.80(9)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     2916
_cell_measurement_theta_min       2.6110
_cell_measurement_theta_max       33.1790
_exptl_crystal_density_diffrn     2.660          
_exptl_crystal_description        Fragment
_exptl_crystal_F_000              850
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.005
_exptl_absorpt_coefficient_mu     9.371
_shelx_estimated_absorpt_T_min    0.454
_shelx_estimated_absorpt_T_max    0.955
_exptl_absorpt_correction_type    'gaussian'
_exptl_absorpt_correction_T_min   0.394
_exptl_absorpt_correction_T_max   1.000
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'PhotonJet-S microfocus'
_diffrn_measurement_device_type   'Rigaku Synergy-S'
_diffrn_measurement_method        'HyPix-6000HE detector'
_diffrn_reflns_number             3366
_diffrn_reflns_av_unetI/netI      0.0184
_diffrn_reflns_av_R_equivalents   0.0283
_diffrn_reflns_limit_h_min        -4
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -68
_diffrn_reflns_limit_l_max        55
_diffrn_reflns_theta_min          2.618
_diffrn_reflns_theta_max          33.306
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.928
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.928
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.928
_diffrn_reflns_point_group_measured_fraction_full  0.994
_reflns_number_total              577
_reflns_number_gt                 544
_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_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0305P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef        0.00084(19)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          577
_refine_ls_number_parameters      44
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0193
_refine_ls_R_factor_gt            0.0178
_refine_ls_wR_factor_ref          0.0470
_refine_ls_wR_factor_gt           0.0467
_refine_ls_goodness_of_fit_ref    1.080
_refine_ls_restrained_S_all       1.080
_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_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
N N 0.000000 0.000000 0.000000 0.0353(14) Uani 0.884(9) 12 d S T P . .
K K 0.000000 0.000000 0.000000 0.0353(14) Uani 0.116(9) 12 d S T P . .
Na Na 0.333333 0.666667 0.49518(16) 0.042(2) Uani 0.287(9) 6 d S T P . .
Mg Mg 0.000000 0.000000 0.500000 0.027(2) Uani 0.264(10) 12 d S T P . .
As1 As 0.333333 0.666667 0.39103(2) 0.01142(11) Uani 1 6 d S T P . .
As2 As 0.000000 0.000000 0.39093(2) 0.01163(11) Uani 1 6 d S T P . .
Cl Cl 0.666667 0.333333 0.42153(2) 0.0298(2) Uani 1 6 d S T P . .
O O 0.16671(13) 0.3334(3) 0.37046(3) 0.0151(3) Uani 1 2 d S T P . .
OWA O 0.758(2) 0.8788(11) 0.4646(2) 0.075(5) Uani 0.303(13) 2 d S T P . .
OWB O 0.6116(19) 0.6869(17) 0.47412(13) 0.054(2) Uani 0.277(8) 1 d . . P . .
 
 
_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
N O 3.1469(7) 25 ?
N O 3.1469(7) 13_444 ?
N O 3.1469(7) 27_445 ?
N O 3.1469(7) 15_554 ?
N O 3.1470(7) 26_445 ?
N O 3.1470(7) 14_554 ?
N O 3.1470(7) 26_455 ?
N O 3.1470(7) 14_544 ?
N O 3.1470(7) 27 ?
N O 3.1470(7) 15_444 ?
N O 3.1470(7) 25_455 ?
N O 3.1470(7) 13_544 ?
Na OWB 1.721(9) . ?
Na OWB 1.721(9) 6 ?
Na OWB 1.721(9) 3_565 ?
Na OWB 1.721(9) 2_665 ?
Na OWB 1.721(9) 5_565 ?
Na OWB 1.721(9) 4_665 ?
Na OWA 2.400(13) 2_665 ?
Na OWA 2.400(13) 3_565 ?
Na OWA 2.400(13) . ?
Na OWB 2.475(9) 23_666 ?
Na OWB 2.475(9) 20_566 ?
Na OWB 2.475(9) 21_556 ?
Na OWB 2.475(9) 24_566 ?
Na OWB 2.475(9) 22_556 ?
Na OWB 2.475(9) 19_666 ?
Na Mg 3.0413(6) 1_565 ?
Na Mg 3.0413(6) 1_665 ?
Na Mg 3.0413(6) . ?
Na Na 3.066(2) 19_666 ?
Na Na 3.066(2) 19_676 ?
Na Na 3.066(2) 19_566 ?
Na OWA 3.254(7) 21_656 ?
Na OWA 3.254(7) 19_666 ?
Na OWA 3.254(7) 20_566 ?
Mg OWA 1.985(8) 19_666 ?
Mg OWA 1.985(8) 1_445 ?
Mg OWA 1.985(8) 21_546 ?
Mg OWA 1.985(8) 3_565 ?
Mg OWA 1.985(8) 20_456 ?
Mg OWA 1.985(8) 2_655 ?
Mg OWB 2.230(8) 19_666 ?
Mg OWB 2.230(8) 1_445 ?
Mg OWB 2.230(7) 23_656 ?
Mg OWB 2.230(7) 5_455 ?
Mg OWB 2.230(7) 24_566 ?
Mg OWB 2.230(7) 6_545 ?
As1 O 1.7946(13) 3_565 ?
As1 O 1.7946(13) . ?
As1 O 1.7946(13) 2_665 ?
As1 Cl 3.3505(5) . ?
As2 O 1.7929(13) . ?
As2 O 1.7929(13) 2 ?
As2 O 1.7929(13) 3 ?
As2 Cl 3.3525(5) . ?
OWA OWB 1.013(8) 5_565 ?
OWA OWB 1.014(8) . ?
OWB OWB 1.250(14) 5_565 ?
OWB OWB 1.568(18) 4_665 ?
 
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
O N O 180.00(7) 25 13_444 ?
O N O 92.58(3) 25 27_445 ?
O N O 87.42(3) 13_444 27_445 ?
O N O 87.42(3) 25 15_554 ?
O N O 92.58(3) 13_444 15_554 ?
O N O 180.00(5) 27_445 15_554 ?
O N O 49.32(4) 25 26_445 ?
O N O 130.68(4) 13_444 26_445 ?
O N O 49.35(4) 27_445 26_445 ?
O N O 130.65(4) 15_554 26_445 ?
O N O 130.68(4) 25 14_554 ?
O N O 49.32(4) 13_444 14_554 ?
O N O 130.65(4) 27_445 14_554 ?
O N O 49.35(4) 15_554 14_554 ?
O N O 180.00(7) 26_445 14_554 ?
O N O 92.58(3) 25 26_455 ?
O N O 87.42(3) 13_444 26_455 ?
O N O 92.58(3) 27_445 26_455 ?
O N O 87.42(3) 15_554 26_455 ?
O N O 113.16(4) 26_445 26_455 ?
O N O 66.84(4) 14_554 26_455 ?
O N O 87.42(3) 25 14_544 ?
O N O 92.58(3) 13_444 14_544 ?
O N O 87.42(3) 27_445 14_544 ?
O N O 92.58(3) 15_554 14_544 ?
O N O 66.84(4) 26_445 14_544 ?
O N O 113.16(4) 14_554 14_544 ?
O N O 180.00(4) 26_455 14_544 ?
O N O 49.35(4) 25 27 ?
O N O 130.65(4) 13_444 27 ?
O N O 113.16(4) 27_445 27 ?
O N O 66.84(4) 15_554 27 ?
O N O 92.58(3) 26_445 27 ?
O N O 87.42(3) 14_554 27 ?
O N O 49.32(4) 26_455 27 ?
O N O 130.68(4) 14_544 27 ?
O N O 130.65(4) 25 15_444 ?
O N O 49.35(4) 13_444 15_444 ?
O N O 66.84(4) 27_445 15_444 ?
O N O 113.16(4) 15_554 15_444 ?
O N O 87.42(3) 26_445 15_444 ?
O N O 92.58(3) 14_554 15_444 ?
O N O 130.68(4) 26_455 15_444 ?
O N O 49.32(4) 14_544 15_444 ?
O N O 180.00(5) 27 15_444 ?
O N O 113.16(4) 25 25_455 ?
O N O 66.84(4) 13_444 25_455 ?
O N O 49.32(4) 27_445 25_455 ?
O N O 130.68(4) 15_554 25_455 ?
O N O 92.58(3) 26_445 25_455 ?
O N O 87.42(3) 14_554 25_455 ?
O N O 49.35(4) 26_455 25_455 ?
O N O 130.65(4) 14_544 25_455 ?
O N O 92.58(3) 27 25_455 ?
O N O 87.42(3) 15_444 25_455 ?
O N O 66.84(4) 25 13_544 ?
O N O 113.16(4) 13_444 13_544 ?
O N O 130.68(4) 27_445 13_544 ?
O N O 49.32(4) 15_554 13_544 ?
O N O 87.42(3) 26_445 13_544 ?
O N O 92.58(3) 14_554 13_544 ?
O N O 130.65(4) 26_455 13_544 ?
O N O 49.35(4) 14_544 13_544 ?
O N O 87.42(3) 27 13_544 ?
O N O 92.58(3) 15_444 13_544 ?
O N O 180.00(7) 25_455 13_544 ?
OWB Na OWB 109.9(6) . 6 ?
OWB Na OWB 90.6(4) . 3_565 ?
OWB Na OWB 54.2(5) 6 3_565 ?
OWB Na OWB 90.6(4) . 2_665 ?
OWB Na OWB 42.6(5) 6 2_665 ?
OWB Na OWB 90.6(4) 3_565 2_665 ?
OWB Na OWB 42.6(5) . 5_565 ?
OWB Na OWB 90.6(4) 6 5_565 ?
OWB Na OWB 109.9(6) 3_565 5_565 ?
OWB Na OWB 54.2(5) 2_665 5_565 ?
OWB Na OWB 54.2(5) . 4_665 ?
OWB Na OWB 90.6(4) 6 4_665 ?
OWB Na OWB 42.6(5) 3_565 4_665 ?
OWB Na OWB 109.9(6) 2_665 4_665 ?
OWB Na OWB 90.6(4) 5_565 4_665 ?
OWB Na OWA 102.1(4) . 2_665 ?
OWB Na OWA 21.3(3) 6 2_665 ?
OWB Na OWA 72.7(3) 3_565 2_665 ?
OWB Na OWA 21.3(3) 2_665 2_665 ?
OWB Na OWA 72.7(3) 5_565 2_665 ?
OWB Na OWA 102.1(4) 4_665 2_665 ?
OWB Na OWA 72.7(3) . 3_565 ?
OWB Na OWA 72.7(3) 6 3_565 ?
OWB Na OWA 21.3(3) 3_565 3_565 ?
OWB Na OWA 102.1(4) 2_665 3_565 ?
OWB Na OWA 102.1(4) 5_565 3_565 ?
OWB Na OWA 21.3(3) 4_665 3_565 ?
OWA Na OWA 88.3(3) 2_665 3_565 ?
OWB Na OWA 21.3(3) . . ?
OWB Na OWA 102.1(4) 6 . ?
OWB Na OWA 102.1(4) 3_565 . ?
OWB Na OWA 72.7(3) 2_665 . ?
OWB Na OWA 21.3(3) 5_565 . ?
OWB Na OWA 72.7(3) 4_665 . ?
OWA Na OWA 88.3(3) 2_665 . ?
OWA Na OWA 88.3(3) 3_565 . ?
OWB Na OWB 123.4(2) . 23_666 ?
OWB Na OWB 91.8(4) 6 23_666 ?
OWB Na OWB 140.2(2) 3_565 23_666 ?
OWB Na OWB 71.0(3) 2_665 23_666 ?
OWB Na OWB 87.9(3) 5_565 23_666 ?
OWB Na OWB 177.2(4) 4_665 23_666 ?
OWA Na OWB 79.72(19) 2_665 23_666 ?
OWA Na OWB 161.5(2) 3_565 23_666 ?
OWA Na OWB 105.2(2) . 23_666 ?
OWB Na OWB 91.8(4) . 20_566 ?
OWB Na OWB 123.39(18) 6 20_566 ?
OWB Na OWB 177.2(4) 3_565 20_566 ?
OWB Na OWB 87.9(3) 2_665 20_566 ?
OWB Na OWB 71.0(3) 5_565 20_566 ?
OWB Na OWB 140.2(2) 4_665 20_566 ?
OWA Na OWB 105.2(2) 2_665 20_566 ?
OWA Na OWB 161.5(2) 3_565 20_566 ?
OWA Na OWB 79.7(2) . 20_566 ?
OWB Na OWB 36.9(4) 23_666 20_566 ?
OWB Na OWB 177.2(4) . 21_556 ?
OWB Na OWB 71.0(3) 6 21_556 ?
OWB Na OWB 87.9(3) 3_565 21_556 ?
OWB Na OWB 91.8(4) 2_665 21_556 ?
OWB Na OWB 140.2(2) 5_565 21_556 ?
OWB Na OWB 123.4(2) 4_665 21_556 ?
OWA Na OWB 79.72(19) 2_665 21_556 ?
OWA Na OWB 105.2(2) 3_565 21_556 ?
OWA Na OWB 161.5(2) . 21_556 ?
OWB Na OWB 59.0(4) 23_666 21_556 ?
OWB Na OWB 89.8(3) 20_566 21_556 ?
OWB Na OWB 140.2(2) . 24_566 ?
OWB Na OWB 87.9(3) 6 24_566 ?
OWB Na OWB 71.0(3) 3_565 24_566 ?
OWB Na OWB 123.39(18) 2_665 24_566 ?
OWB Na OWB 177.2(4) 5_565 24_566 ?
OWB Na OWB 91.8(4) 4_665 24_566 ?
OWA Na OWB 105.2(2) 2_665 24_566 ?
OWA Na OWB 79.7(2) 3_565 24_566 ?
OWA Na OWB 161.5(2) . 24_566 ?
OWB Na OWB 89.8(3) 23_666 24_566 ?
OWB Na OWB 108.0(4) 20_566 24_566 ?
OWB Na OWB 36.9(4) 21_556 24_566 ?
OWB Na OWB 71.0(3) . 22_556 ?
OWB Na OWB 177.2(5) 6 22_556 ?
OWB Na OWB 123.39(19) 3_565 22_556 ?
OWB Na OWB 140.2(2) 2_665 22_556 ?
OWB Na OWB 91.8(4) 5_565 22_556 ?
OWB Na OWB 87.9(3) 4_665 22_556 ?
OWA Na OWB 161.5(2) 2_665 22_556 ?
OWA Na OWB 105.2(2) 3_565 22_556 ?
OWA Na OWB 79.7(2) . 22_556 ?
OWB Na OWB 89.8(3) 23_666 22_556 ?
OWB Na OWB 59.0(4) 20_566 22_556 ?
OWB Na OWB 108.0(4) 21_556 22_556 ?
OWB Na OWB 89.8(3) 24_566 22_556 ?
OWB Na OWB 87.9(3) . 19_666 ?
OWB Na OWB 140.2(2) 6 19_666 ?
OWB Na OWB 91.8(4) 3_565 19_666 ?
OWB Na OWB 177.2(5) 2_665 19_666 ?
OWB Na OWB 123.39(19) 5_565 19_666 ?
OWB Na OWB 71.0(3) 4_665 19_666 ?
OWA Na OWB 161.5(2) 2_665 19_666 ?
OWA Na OWB 79.7(2) 3_565 19_666 ?
OWA Na OWB 105.2(2) . 19_666 ?
OWB Na OWB 108.0(4) 23_666 19_666 ?
OWB Na OWB 89.8(3) 20_566 19_666 ?
OWB Na OWB 89.8(3) 21_556 19_666 ?
OWB Na OWB 59.0(4) 24_566 19_666 ?
OWB Na OWB 36.9(4) 22_556 19_666 ?
OWB Na Mg 136.3(3) . 1_565 ?
OWB Na Mg 46.3(2) 6 1_565 ?
OWB Na Mg 95.5(3) 3_565 1_565 ?
OWB Na Mg 46.3(2) 2_665 1_565 ?
OWB Na Mg 95.5(3) 5_565 1_565 ?
OWB Na Mg 136.3(3) 4_665 1_565 ?
OWA Na Mg 40.70(19) 2_665 1_565 ?
OWA Na Mg 116.42(14) 3_565 1_565 ?
OWA Na Mg 116.42(14) . 1_565 ?
OWB Na Mg 46.29(18) 23_666 1_565 ?
OWB Na Mg 81.7(2) 20_566 1_565 ?
OWB Na Mg 46.29(18) 21_556 1_565 ?
OWB Na Mg 81.7(2) 24_566 1_565 ?
OWB Na Mg 134.9(3) 22_556 1_565 ?
OWB Na Mg 134.9(3) 19_666 1_565 ?
OWB Na Mg 46.3(2) . 1_665 ?
OWB Na Mg 136.3(3) 6 1_665 ?
OWB Na Mg 136.3(3) 3_565 1_665 ?
OWB Na Mg 95.5(3) 2_665 1_665 ?
OWB Na Mg 46.3(2) 5_565 1_665 ?
OWB Na Mg 95.5(3) 4_665 1_665 ?
OWA Na Mg 116.42(14) 2_665 1_665 ?
OWA Na Mg 116.42(14) 3_565 1_665 ?
OWA Na Mg 40.70(19) . 1_665 ?
OWB Na Mg 81.7(2) 23_666 1_665 ?
OWB Na Mg 46.29(18) 20_566 1_665 ?
OWB Na Mg 134.9(3) 21_556 1_665 ?
OWB Na Mg 134.9(3) 24_566 1_665 ?
OWB Na Mg 46.29(19) 22_556 1_665 ?
OWB Na Mg 81.7(2) 19_666 1_665 ?
Mg Na Mg 119.46(4) 1_565 1_665 ?
OWB Na Mg 95.5(3) . . ?
OWB Na Mg 95.5(3) 6 . ?
OWB Na Mg 46.3(2) 3_565 . ?
OWB Na Mg 136.3(3) 2_665 . ?
OWB Na Mg 136.3(3) 5_565 . ?
OWB Na Mg 46.3(2) 4_665 . ?
OWA Na Mg 116.42(14) 2_665 . ?
OWA Na Mg 40.70(19) 3_565 . ?
OWA Na Mg 116.42(14) . . ?
OWB Na Mg 134.9(3) 23_666 . ?
OWB Na Mg 134.9(3) 20_566 . ?
OWB Na Mg 81.7(2) 21_556 . ?
OWB Na Mg 46.29(18) 24_566 . ?
OWB Na Mg 81.7(2) 22_556 . ?
OWB Na Mg 46.29(19) 19_666 . ?
Mg Na Mg 119.46(4) 1_565 . ?
Mg Na Mg 119.46(4) 1_665 . ?
OWB Na Na 53.8(3) . 19_666 ?
OWB Na Na 144.3(4) 6 19_666 ?
OWB Na Na 91.8(3) 3_565 19_666 ?
OWB Na Na 144.3(4) 2_665 19_666 ?
OWB Na Na 91.8(3) 5_565 19_666 ?
OWB Na Na 53.8(3) 4_665 19_666 ?
OWA Na Na 152.0(5) 2_665 19_666 ?
OWA Na Na 71.90(15) 3_565 19_666 ?
OWA Na Na 71.90(15) . 19_666 ?
OWB Na Na 123.9(4) 23_666 19_666 ?
OWB Na Na 90.9(3) 20_566 19_666 ?
OWB Na Na 123.9(4) 21_556 19_666 ?
OWB Na Na 90.9(3) 24_566 19_666 ?
OWB Na Na 34.1(2) 22_556 19_666 ?
OWB Na Na 34.1(2) 19_666 19_666 ?
Mg Na Na 167.3(4) 1_565 19_666 ?
Mg Na Na 59.729(18) 1_665 19_666 ?
Mg Na Na 59.729(19) . 19_666 ?
OWB Na Na 91.8(3) . 19_676 ?
OWB Na Na 91.8(3) 6 19_676 ?
OWB Na Na 144.3(4) 3_565 19_676 ?
OWB Na Na 53.8(3) 2_665 19_676 ?
OWB Na Na 53.8(3) 5_565 19_676 ?
OWB Na Na 144.3(4) 4_665 19_676 ?
OWA Na Na 71.90(15) 2_665 19_676 ?
OWA Na Na 152.0(5) 3_565 19_676 ?
OWA Na Na 71.90(15) . 19_676 ?
OWB Na Na 34.1(2) 23_666 19_676 ?
OWB Na Na 34.1(2) 20_566 19_676 ?
OWB Na Na 90.9(3) 21_556 19_676 ?
OWB Na Na 123.9(4) 24_566 19_676 ?
OWB Na Na 90.9(3) 22_556 19_676 ?
OWB Na Na 123.9(4) 19_666 19_676 ?
Mg Na Na 59.729(18) 1_565 19_676 ?
Mg Na Na 59.730(19) 1_665 19_676 ?
Mg Na Na 167.3(4) . 19_676 ?
Na Na Na 117.89(14) 19_666 19_676 ?
OWB Na Na 144.3(4) . 19_566 ?
OWB Na Na 53.8(3) 6 19_566 ?
OWB Na Na 53.8(3) 3_565 19_566 ?
OWB Na Na 91.8(3) 2_665 19_566 ?
OWB Na Na 144.3(4) 5_565 19_566 ?
OWB Na Na 91.8(3) 4_665 19_566 ?
OWA Na Na 71.90(15) 2_665 19_566 ?
OWA Na Na 71.90(15) 3_565 19_566 ?
OWA Na Na 152.0(5) . 19_566 ?
OWB Na Na 90.9(3) 23_666 19_566 ?
OWB Na Na 123.9(4) 20_566 19_566 ?
OWB Na Na 34.1(2) 21_556 19_566 ?
OWB Na Na 34.1(2) 24_566 19_566 ?
OWB Na Na 123.9(4) 22_556 19_566 ?
OWB Na Na 90.9(3) 19_666 19_566 ?
Mg Na Na 59.729(19) 1_565 19_566 ?
Mg Na Na 167.3(4) 1_665 19_566 ?
Mg Na Na 59.730(18) . 19_566 ?
Na Na Na 117.89(14) 19_666 19_566 ?
Na Na Na 117.89(14) 19_676 19_566 ?
OWB Na OWA 70.2(3) . 21_656 ?
OWB Na OWA 169.6(4) 6 21_656 ?
OWB Na OWA 135.7(2) 3_565 21_656 ?
OWB Na OWA 127.6(3) 2_665 21_656 ?
OWB Na OWA 82.8(3) 5_565 21_656 ?
OWB Na OWA 97.5(4) 4_665 21_656 ?
OWA Na OWA 148.6(2) 2_665 21_656 ?
OWA Na OWA 116.41(19) 3_565 21_656 ?
OWA Na OWA 74.3(3) . 21_656 ?
OWB Na OWA 80.0(2) 23_666 21_656 ?
OWB Na OWA 46.8(3) 20_566 21_656 ?
OWB Na OWA 109.4(3) 21_556 21_656 ?
OWB Na OWA 98.4(3) 24_566 21_656 ?
OWB Na OWA 13.1(2) 22_556 21_656 ?
OWB Na OWA 49.6(3) 19_666 21_656 ?
Mg Na OWA 126.2(2) 1_565 21_656 ?
Mg Na OWA 36.57(14) 1_665 21_656 ?
Mg Na OWA 94.8(2) . 21_656 ?
Na Na OWA 44.5(2) 19_666 21_656 ?
Na Na OWA 77.9(2) 19_676 21_656 ?
Na Na OWA 132.1(4) 19_566 21_656 ?
OWB Na OWA 97.5(4) . 19_666 ?
OWB Na OWA 127.6(2) 6 19_666 ?
OWB Na OWA 82.8(3) 3_565 19_666 ?
OWB Na OWA 169.6(4) 2_665 19_666 ?
OWB Na OWA 135.7(2) 5_565 19_666 ?
OWB Na OWA 70.2(3) 4_665 19_666 ?
OWA Na OWA 148.6(2) 2_665 19_666 ?
OWA Na OWA 74.3(3) 3_565 19_666 ?
OWA Na OWA 116.41(19) . 19_666 ?
OWB Na OWA 109.4(3) 23_666 19_666 ?
OWB Na OWA 98.4(3) 20_566 19_666 ?
OWB Na OWA 80.0(2) 21_556 19_666 ?
OWB Na OWA 46.8(3) 24_566 19_666 ?
OWB Na OWA 49.6(3) 22_556 19_666 ?
OWB Na OWA 13.1(2) 19_666 19_666 ?
Mg Na OWA 126.2(2) 1_565 19_666 ?
Mg Na OWA 94.8(2) 1_665 19_666 ?
Mg Na OWA 36.57(14) . 19_666 ?
Na Na OWA 44.5(2) 19_666 19_666 ?
Na Na OWA 132.1(4) 19_676 19_666 ?
Na Na OWA 77.9(2) 19_566 19_666 ?
OWA Na OWA 61.8(3) 21_656 19_666 ?
OWB Na OWA 82.8(3) . 20_566 ?
OWB Na OWA 135.7(2) 6 20_566 ?
OWB Na OWA 169.6(4) 3_565 20_566 ?
OWB Na OWA 97.5(4) 2_665 20_566 ?
OWB Na OWA 70.2(3) 5_565 20_566 ?
OWB Na OWA 127.6(2) 4_665 20_566 ?
OWA Na OWA 116.4(2) 2_665 20_566 ?
OWA Na OWA 148.6(2) 3_565 20_566 ?
OWA Na OWA 74.3(3) . 20_566 ?
OWB Na OWA 49.6(3) 23_666 20_566 ?
OWB Na OWA 13.1(2) 20_566 20_566 ?
OWB Na OWA 98.4(3) 21_556 20_566 ?
OWB Na OWA 109.4(3) 24_566 20_566 ?
OWB Na OWA 46.8(3) 22_556 20_566 ?
OWB Na OWA 80.0(2) 19_666 20_566 ?
Mg Na OWA 94.8(2) 1_565 20_566 ?
Mg Na OWA 36.57(14) 1_665 20_566 ?
Mg Na OWA 126.2(2) . 20_566 ?
Na Na OWA 77.9(2) 19_666 20_566 ?
Na Na OWA 44.5(2) 19_676 20_566 ?
Na Na OWA 132.1(4) 19_566 20_566 ?
OWA Na OWA 34.1(4) 21_656 20_566 ?
OWA Na OWA 90.1(2) 19_666 20_566 ?
OWA Mg OWA 180.0 19_666 1_445 ?
OWA Mg OWA 57.5(6) 19_666 21_546 ?
OWA Mg OWA 122.5(6) 1_445 21_546 ?
OWA Mg OWA 122.5(6) 19_666 3_565 ?
OWA Mg OWA 57.5(6) 1_445 3_565 ?
OWA Mg OWA 180.0(3) 21_546 3_565 ?
OWA Mg OWA 57.5(6) 19_666 20_456 ?
OWA Mg OWA 122.5(6) 1_445 20_456 ?
OWA Mg OWA 57.5(6) 21_546 20_456 ?
OWA Mg OWA 122.5(6) 3_565 20_456 ?
OWA Mg OWA 122.5(6) 19_666 2_655 ?
OWA Mg OWA 57.5(6) 1_445 2_655 ?
OWA Mg OWA 122.5(6) 21_546 2_655 ?
OWA Mg OWA 57.5(6) 3_565 2_655 ?
OWA Mg OWA 180.0(3) 20_456 2_655 ?
OWA Mg OWB 27.0(2) 19_666 19_666 ?
OWA Mg OWB 153.0(2) 1_445 19_666 ?
OWA Mg OWB 84.5(5) 21_546 19_666 ?
OWA Mg OWB 95.5(5) 3_565 19_666 ?
OWA Mg OWB 68.6(3) 20_456 19_666 ?
OWA Mg OWB 111.4(3) 2_655 19_666 ?
OWA Mg OWB 153.0(2) 19_666 1_445 ?
OWA Mg OWB 27.0(2) 1_445 1_445 ?
OWA Mg OWB 95.5(5) 21_546 1_445 ?
OWA Mg OWB 84.5(5) 3_565 1_445 ?
OWA Mg OWB 111.4(3) 20_456 1_445 ?
OWA Mg OWB 68.6(3) 2_655 1_445 ?
OWB Mg OWB 180.0 19_666 1_445 ?
OWA Mg OWB 27.0(2) 19_666 23_656 ?
OWA Mg OWB 153.0(2) 1_445 23_656 ?
OWA Mg OWB 68.6(3) 21_546 23_656 ?
OWA Mg OWB 111.4(3) 3_565 23_656 ?
OWA Mg OWB 84.5(4) 20_456 23_656 ?
OWA Mg OWB 95.5(4) 2_655 23_656 ?
OWB Mg OWB 32.5(4) 19_666 23_656 ?
OWB Mg OWB 147.5(4) 1_445 23_656 ?
OWA Mg OWB 153.0(2) 19_666 5_455 ?
OWA Mg OWB 27.0(2) 1_445 5_455 ?
OWA Mg OWB 111.4(3) 21_546 5_455 ?
OWA Mg OWB 68.6(3) 3_565 5_455 ?
OWA Mg OWB 95.5(4) 20_456 5_455 ?
OWA Mg OWB 84.5(4) 2_655 5_455 ?
OWB Mg OWB 147.5(4) 19_666 5_455 ?
OWB Mg OWB 32.5(4) 1_445 5_455 ?
OWB Mg OWB 180.0(3) 23_656 5_455 ?
OWA Mg OWB 68.6(3) 19_666 24_566 ?
OWA Mg OWB 111.4(3) 1_445 24_566 ?
OWA Mg OWB 84.5(4) 21_546 24_566 ?
OWA Mg OWB 95.5(4) 3_565 24_566 ?
OWA Mg OWB 27.0(2) 20_456 24_566 ?
OWA Mg OWB 153.0(2) 2_655 24_566 ?
OWB Mg OWB 66.2(3) 19_666 24_566 ?
OWB Mg OWB 113.8(3) 1_445 24_566 ?
OWB Mg OWB 93.4(3) 23_656 24_566 ?
OWB Mg OWB 86.6(3) 5_455 24_566 ?
OWA Mg OWB 111.4(3) 19_666 6_545 ?
OWA Mg OWB 68.6(3) 1_445 6_545 ?
OWA Mg OWB 95.5(4) 21_546 6_545 ?
OWA Mg OWB 84.5(4) 3_565 6_545 ?
OWA Mg OWB 153.0(2) 20_456 6_545 ?
OWA Mg OWB 27.0(2) 2_655 6_545 ?
OWB Mg OWB 113.8(3) 19_666 6_545 ?
OWB Mg OWB 66.2(3) 1_445 6_545 ?
OWB Mg OWB 86.6(3) 23_656 6_545 ?
OWB Mg OWB 93.4(3) 5_455 6_545 ?
OWB Mg OWB 180.0(3) 24_566 6_545 ?
O As1 O 94.04(6) 3_565 . ?
O As1 O 94.04(6) 3_565 2_665 ?
O As1 O 94.04(6) . 2_665 ?
O As1 Cl 172.80(5) 3_565 . ?
O As1 Cl 81.09(3) . . ?
O As1 Cl 81.09(3) 2_665 . ?
O As1 N 106.04(4) 3_565 7 ?
O As1 N 47.84(2) . 7 ?
O As1 N 47.84(2) 2_665 7 ?
Cl As1 N 66.758(16) . 7 ?
O As1 N 47.84(2) 3_565 7_455 ?
O As1 N 47.84(2) . 7_455 ?
O As1 N 106.04(4) 2_665 7_455 ?
Cl As1 N 128.361(9) . 7_455 ?
N As1 N 80.710(5) 7 7_455 ?
O As1 N 47.84(2) 3_565 7_565 ?
O As1 N 106.04(4) . 7_565 ?
O As1 N 47.84(2) 2_665 7_565 ?
Cl As1 N 128.361(9) . 7_565 ?
N As1 N 80.710(5) 7 7_565 ?
N As1 N 80.710(5) 7_455 7_565 ?
O As2 O 94.23(6) . 2 ?
O As2 O 94.23(6) . 3 ?
O As2 O 94.23(6) 2 3 ?
O As2 Cl 81.05(3) . . ?
O As2 Cl 173.01(5) 2 . ?
O As2 Cl 81.05(3) 3 . ?
O As2 N 106.23(4) . 7_445 ?
O As2 N 47.92(2) 2 7_445 ?
O As2 N 47.92(2) 3 7_445 ?
Cl As2 N 128.400(9) . 7_445 ?
O As2 N 47.92(2) . 7 ?
O As2 N 106.23(4) 2 7 ?
O As2 N 47.92(2) 3 7 ?
Cl As2 N 66.780(16) . 7 ?
N As2 N 80.784(5) 7_445 7 ?
O As2 N 47.92(2) . 7_455 ?
O As2 N 47.92(2) 2 7_455 ?
O As2 N 106.23(4) 3 7_455 ?
Cl As2 N 128.399(9) . 7_455 ?
N As2 N 80.784(5) 7_445 7_455 ?
N As2 N 80.784(6) 7 7_455 ?
As1 Cl As2 53.805(8) . . ?
As1 Cl Na 115.148(16) . 19_666 ?
As2 Cl Na 115.220(17) . 19_666 ?
As1 Cl N 64.851(16) . 7 ?
As2 Cl N 64.780(17) . 7 ?
Na Cl N 180.0 19_666 7 ?
As2 O As1 115.44(7) . . ?
As2 O N 107.07(3) . 7 ?
As1 O N 107.15(3) . 7 ?
As2 O N 107.07(3) . 7_455 ?
As1 O N 107.15(3) . 7_455 ?
N O N 113.16(4) 7 7_455 ?
OWB OWA OWB 76.1(10) 5_565 . ?
OWB OWA Mg 90.0(7) 5_565 1_665 ?
OWB OWA Mg 90.0(7) . 1_665 ?
OWB OWA Na 38.1(5) 5_565 . ?
OWB OWA Na 38.1(5) . . ?
Mg OWA Na 87.3(4) 1_665 . ?
OWB OWA Na 99.4(6) 5_565 19_666 ?
OWB OWA Na 33.6(5) . 19_666 ?
Mg OWA Na 65.9(2) 1_665 19_666 ?
Na OWA Na 63.59(19) . 19_666 ?
OWB OWA Na 33.6(5) 5_565 19_676 ?
OWB OWA Na 99.4(6) . 19_676 ?
Mg OWA Na 65.9(2) 1_665 19_676 ?
Na OWA Na 63.59(19) . 19_676 ?
Na OWA Na 107.6(4) 19_666 19_676 ?
OWB OWA Na 82.4(6) 5_565 1_665 ?
OWB OWA Na 133.0(7) . 1_665 ?
Mg OWA Na 48.35(15) 1_665 1_665 ?
Na OWA Na 108.5(3) . 1_665 ?
Na OWA Na 114.2(2) 19_666 1_665 ?
Na OWA Na 48.96(9) 19_676 1_665 ?
OWB OWA Na 133.0(7) 5_565 1_655 ?
OWB OWA Na 82.4(6) . 1_655 ?
Mg OWA Na 48.35(15) 1_665 1_655 ?
Na OWA Na 108.5(3) . 1_655 ?
Na OWA Na 48.96(9) 19_666 1_655 ?
Na OWA Na 114.2(2) 19_676 1_655 ?
Na OWA Na 82.74(17) 1_665 1_655 ?
OWA OWB OWB 51.9(5) . 5_565 ?
OWA OWB OWB 151.1(6) . 4_665 ?
OWB OWB OWB 120.00(3) 5_565 4_665 ?
OWA OWB Na 120.5(7) . . ?
OWB OWB Na 68.7(3) 5_565 . ?
OWB OWB Na 62.9(3) 4_665 . ?
OWA OWB Mg 62.9(6) . 1_665 ?
OWB OWB Mg 73.73(19) 5_565 1_665 ?
OWB OWB Mg 145.7(2) 4_665 1_665 ?
Na OWB Mg 99.9(3) . 1_665 ?
OWA OWB Na 133.3(7) . 19_666 ?
OWB OWB Na 143.99(19) 5_565 19_666 ?
OWB OWB Na 71.5(2) 4_665 19_666 ?
Na OWB Na 92.1(3) . 19_666 ?
Mg OWB Na 80.4(2) 1_665 19_666 ?
OWA OWB Na 64.3(6) . 19_676 ?
OWB OWB Na 24.11(16) 5_565 19_676 ?
OWB OWB Na 121.15(15) 4_665 19_676 ?
Na OWB Na 59.35(17) . 19_676 ?
Mg OWB Na 58.03(14) 1_665 19_676 ?
Na OWB Na 119.9(3) 19_666 19_676 ?
OWA OWB Na 82.9(6) . 1_655 ?
OWB OWB Na 120.29(11) 5_565 1_655 ?
OWB OWB Na 117.66(12) 4_665 1_655 ?
Na OWB Na 130.5(4) . 1_655 ?
Mg OWB Na 49.58(16) 1_665 1_655 ?
Na OWB Na 50.57(16) 19_666 1_655 ?
Na OWB Na 107.60(18) 19_676 1_655 ?
 
_refine_diff_density_max    1.211
_refine_diff_density_min   -0.673
_refine_diff_density_rms    0.100



