 
data_cuyaite
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_mineral            'cuyaite' 
_chemical_compound_source         'Cuya, Chile'
_chemical_formula_sum
 'As14 Ca2 Cl Mn O24' 
_chemical_formula_weight          1603.43

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'As'  'As'   0.0499   2.0058
 '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'
 'Mn'  'Mn'   0.3368   0.7283
 '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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            7
_space_group_name_H-M_alt         'P n'
_space_group_name_Hall            'P -2yac'
 
_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+1/2, -y, z+1/2'
 
_cell_length_a                    14.7231(6)
_cell_length_b                    5.58709(19)
_cell_length_c                    17.4185(12)
_cell_angle_alpha                 90
_cell_angle_beta                  112.451(8)
_cell_angle_gamma                 90
_cell_volume                      1324.23(14)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     11001
_cell_measurement_theta_min       3.0
_cell_measurement_theta_max       25.0
_diffrn_measurement_device_type   'Rigaku R-axis RAPID II'
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    Higashi2001 
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.546
_exptl_crystal_description        'needle'
_exptl_crystal_F_000              1472
_exptl_crystal_size_max           0.130
_exptl_crystal_size_mid           0.010
_exptl_crystal_size_min           0.005
_exptl_absorpt_coefficient_mu     18.447
_exptl_crystal_density_diffrn     4.021          
_shelx_estimated_absorpt_T_min    0.198
_shelx_estimated_absorpt_T_max    0.913
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71075
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_radiation_monochromator   graphite 
_diffrn_reflns_number             9165
_diffrn_reflns_av_unetI/netI      0.0458
_diffrn_reflns_av_R_equivalents   0.0512
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.994
_diffrn_reflns_theta_max          19.980
_diffrn_reflns_theta_full         19.980
_diffrn_measured_fraction_theta_max   0.994
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.994
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.970
_diffrn_reflns_point_group_measured_fraction_full  0.970
_reflns_number_total              2406
_reflns_number_gt                 2095
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.947
_reflns_Friedel_fraction_max      0.945
_reflns_Friedel_fraction_full     0.945
 
_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_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0243P)²+25.1977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 891 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.48(3)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          2406
_refine_ls_number_parameters      260
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0451
_refine_ls_R_factor_gt            0.0369
_refine_ls_wR_factor_ref          0.0815
_refine_ls_wR_factor_gt           0.0775
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.054
_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
Mn Mn 0.7434(6) 0.7503(12) 0.7072(4) 0.0058(8) Uani 1 1 d . . . . .
Ca1 Ca 0.9166(7) 0.2948(14) 0.7316(5) 0.016(2) Uani 1 1 d . . . . .
Ca2 Ca 0.0704(6) 0.7991(13) 0.1843(5) 0.014(2) Uani 1 1 d . . . . .
As1 As 0.2965(3) 0.1634(8) 0.5319(2) 0.0179(11) Uani 1 1 d . . . . .
As2 As 0.4049(3) 0.7518(7) 0.6653(2) 0.0174(11) Uani 1 1 d . . . . .
As3 As 0.9744(4) 0.6911(9) 0.3624(3) 0.0426(15) Uani 1 1 d . . . . .
As4 As 0.8591(3) 0.2237(9) 0.3977(3) 0.0450(15) Uani 1 1 d . . . . .
As5 As 0.6926(3) 0.6483(7) 0.3799(3) 0.0211(12) Uani 1 1 d . . . . .
As6 As 0.5808(3) 0.2536(7) 0.2464(2) 0.0181(11) Uani 1 1 d . . . . .
As7 As 0.0244(4) 0.2556(8) 0.5762(3) 0.0356(14) Uani 1 1 d . . . . .
As8 As 0.1344(3) 0.7872(8) 0.5473(3) 0.0371(14) Uani 1 1 d . . . . .
As9 As 0.4596(3) 0.1915(7) 0.3661(2) 0.0168(10) Uani 1 1 d . . . . .
As10 As 0.2941(3) 0.8521(8) 0.3754(2) 0.0157(11) Uani 1 1 d . . . . .
As11 As 0.6141(3) 0.6654(7) 0.8161(2) 0.0159(11) Uani 1 1 d . . . . .
As12 As 0.5281(3) 0.6822(7) 0.5496(2) 0.0156(10) Uani 1 1 d . . . . .
As13 As 0.6947(3) 0.3454(8) 0.5391(2) 0.0184(12) Uani 1 1 d . . . . .
As14 As 0.8730(3) 0.8335(8) 0.5995(3) 0.0246(12) Uani 1 1 d . . . . .
Cl Cl 0.2527(7) 0.1572(17) 0.6968(6) 0.044(3) Uani 1 1 d . . . . .
O1 O 0.322(2) 0.120(5) 0.4419(17) 0.026(7) Uiso 1 1 d . . . . .
O2 O 0.2163(16) 0.906(4) 0.5063(14) 0.029(6) Uiso 1 1 d . . . . .
O3 O 0.4058(18) 0.019(4) 0.6042(13) 0.013(6) Uiso 1 1 d . . . . .
O4 O 0.5185(16) 0.856(4) 0.7460(13) 0.005(6) Uiso 1 1 d . . . . .
O5 O 0.4635(18) 0.561(4) 0.6135(15) 0.012(6) Uiso 1 1 d . . . . .
O6 O 0.918(2) 0.397(5) 0.3524(18) 0.066(8) Uiso 1 1 d . . . . .
O7 O 0.0308(19) 0.600(4) 0.2927(16) 0.022(7) Uiso 1 1 d . . . . .
O8 O 0.0728(18) 0.609(4) 0.4616(15) 0.043(7) Uiso 1 1 d . . . . .
O9 O 0.7438(16) 0.355(4) 0.3763(14) 0.029(6) Uiso 1 1 d . . . . .
O10 O 0.9093(16) 0.345(4) 0.5015(13) 0.033(6) Uiso 1 1 d . . . . .
O11 O 0.6623(19) 0.607(4) 0.4690(16) 0.017(7) Uiso 1 1 d . . . . .
O12 O 0.579(2) 0.536(5) 0.3042(16) 0.025(7) Uiso 1 1 d . . . . .
O13 O 0.529(2) 0.074(5) 0.3053(17) 0.026(7) Uiso 1 1 d . . . . .
O14 O 0.9657(19) 0.630(4) 0.6681(16) 0.024(7) Uiso 1 1 d . . . . .
O15 O 0.969(2) 0.095(5) 0.6335(17) 0.033(8) Uiso 1 1 d . . . . .
O16 O 0.0443(18) 0.021(4) 0.5161(15) 0.045(7) Uiso 1 1 d . . . . .
O17 O 0.3682(18) 0.359(4) 0.2942(14) 0.014(7) Uiso 1 1 d . . . . .
O18 O 0.2117(19) 0.985(4) 0.2855(15) 0.015(7) Uiso 1 1 d . . . . .
O19 O 0.3994(18) 0.901(4) 0.3500(15) 0.017(7) Uiso 1 1 d . . . . .
O20 O 0.6671(18) 0.545(4) 0.7486(14) 0.008(6) Uiso 1 1 d . . . . .
O21 O 0.6193(18) 0.864(4) 0.6207(15) 0.011(6) Uiso 1 1 d . . . . .
O22 O 0.5874(18) 0.392(4) 0.5665(15) 0.014(6) Uiso 1 1 d . . . . .
O23 O 0.777(2) 0.488(5) 0.6271(16) 0.030(8) Uiso 1 1 d . . . . .
O24 O 0.8195(19) 0.955(4) 0.6630(15) 0.018(7) Uiso 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
Mn O20 1.93(2) . ?
Mn O24 1.95(3) . ?
Mn O21 1.98(3) . ?
Mn O17 1.98(3) 2_565 ?
Mn O18 2.18(3) 2_575 ?
Mn O23 2.21(3) . ?
Mn Ca2 3.494(10) 2_575 ?
Mn Ca1 3.512(11) . ?
Ca1 O24 2.40(3) 1_545 ?
Ca1 O15 2.41(3) . ?
Ca1 O23 2.42(3) . ?
Ca1 O14 2.42(3) . ?
Ca1 O12 2.42(3) 2_565 ?
Ca1 O19 2.43(3) 2_565 ?
Ca1 O17 2.46(3) 2_565 ?
Ca1 O13 2.65(3) 2 ?
Ca1 As14 3.350(9) 1_545 ?
Ca1 As6 3.435(10) 2_565 ?
Ca1 As9 3.484(9) 2 ?
Ca2 O18 2.39(3) . ?
Ca2 O20 2.40(3) 2_464 ?
Ca2 O22 2.41(3) 2_464 ?
Ca2 O21 2.43(2) 2_474 ?
Ca2 O7 2.45(3) . ?
Ca2 O4 2.47(2) 2_474 ?
Ca2 O3 2.50(3) 2_464 ?
Ca2 O5 2.56(3) 2_464 ?
Ca2 As11 3.360(9) 2_464 ?
Ca2 As2 3.425(9) 2_474 ?
Ca2 As12 3.465(8) 2_464 ?
As1 O1 1.77(3) . ?
As1 O2 1.81(2) 1_545 ?
As1 O3 1.81(2) . ?
As1 Cl 3.175(10) . ?
As2 O5 1.81(2) . ?
As2 O4 1.82(2) . ?
As2 O3 1.83(2) 1_565 ?
As2 Cl 3.375(10) 1_565 ?
As2 Cl 4.159(11) . ?
As3 O7 1.79(3) 1_655 ?
As3 O6 1.82(3) . ?
As3 O8 1.84(2) 1_655 ?
As3 Cl 3.536(11) 2_564 ?
As4 O6 1.68(3) . ?
As4 O9 1.75(2) . ?
As4 O10 1.81(2) . ?
As4 Cl 3.878(11) 2_554 ?
As4 Cl 4.741(11) 2_564 ?
As5 O11 1.79(3) . ?
As5 O12 1.80(3) . ?
As5 O9 1.82(2) . ?
As5 Cl 3.780(10) 2_564 ?
As6 O13 1.80(3) . ?
As6 O14 1.84(3) 2_464 ?
As6 O12 1.88(3) . ?
As6 Cl 3.754(11) 2_554 ?
As6 Cl 4.434(10) 2_564 ?
As7 O15 1.75(3) 1_455 ?
As7 O10 1.77(2) 1_455 ?
As7 O16 1.77(2) . ?
As7 Cl 3.259(11) . ?
As8 O8 1.73(2) . ?
As8 O2 1.75(2) . ?
As8 O16 1.79(3) 1_565 ?
As8 Cl 3.259(11) 1_565 ?
As8 Cl 4.329(11) . ?
As9 O17 1.72(2) . ?
As9 O19 1.82(2) 1_545 ?
As9 O13 1.85(3) . ?
As10 O18 1.74(3) . ?
As10 O19 1.79(3) . ?
As10 O1 1.84(3) 1_565 ?
As11 O20 1.77(2) . ?
As11 O4 1.81(2) . ?
As11 O7 1.87(3) 2_565 ?
As11 Cl 5.633(10) 1_565 ?
As11 Cl 5.678(11) . ?
As12 O21 1.76(2) . ?
As12 O22 1.81(2) . ?
As12 O5 1.85(2) . ?
As13 O23 1.74(3) . ?
As13 O22 1.83(2) . ?
As13 O11 1.85(3) . ?
As14 O24 1.72(2) . ?
As14 O14 1.83(3) . ?
As14 O15 1.96(3) 1_565 ?
As14 Cl 5.493(11) 1_665 ?
Cl O3 3.32(3) . ?
Cl O2 3.45(2) 1_545 ?
Cl O16 3.54(3) . ?
Cl O6 3.80(3) 2_465 ?
 
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
O20 Mn O24 178.9(14) . . ?
O20 Mn O21 88.5(10) . . ?
O24 Mn O21 90.8(11) . . ?
O20 Mn O17 91.9(10) . 2_565 ?
O24 Mn O17 88.7(11) . 2_565 ?
O21 Mn O17 179.2(14) . 2_565 ?
O20 Mn O18 82.8(9) . 2_575 ?
O24 Mn O18 98.1(11) . 2_575 ?
O21 Mn O18 84.4(10) . 2_575 ?
O17 Mn O18 95.0(10) 2_565 2_575 ?
O20 Mn O23 98.4(11) . . ?
O24 Mn O23 80.8(10) . . ?
O21 Mn O23 95.6(11) . . ?
O17 Mn O23 85.0(10) 2_565 . ?
O18 Mn O23 178.9(13) 2_575 . ?
O20 Mn Ca2 88.2(8) . 2_575 ?
O24 Mn Ca2 92.0(8) . 2_575 ?
O21 Mn Ca2 42.3(7) . 2_575 ?
O17 Mn Ca2 137.1(7) 2_565 2_575 ?
O18 Mn Ca2 42.4(7) 2_575 2_575 ?
O23 Mn Ca2 137.4(8) . 2_575 ?
O20 Mn Ca1 91.3(8) . . ?
O24 Mn Ca1 88.5(8) . . ?
O21 Mn Ca1 137.9(7) . . ?
O17 Mn Ca1 42.7(7) 2_565 . ?
O18 Mn Ca1 137.3(7) 2_575 . ?
O23 Mn Ca1 42.9(7) . . ?
Ca2 Mn Ca1 179.5(3) 2_575 . ?
O24 Ca1 O15 64.6(9) 1_545 . ?
O24 Ca1 O23 78.7(9) 1_545 . ?
O15 Ca1 O23 94.8(10) . . ?
O24 Ca1 O14 127.5(9) 1_545 . ?
O15 Ca1 O14 78.5(9) . . ?
O23 Ca1 O14 68.1(10) . . ?
O24 Ca1 O12 148.0(10) 1_545 2_565 ?
O15 Ca1 O12 91.8(10) . 2_565 ?
O23 Ca1 O12 127.1(10) . 2_565 ?
O14 Ca1 O12 62.1(9) . 2_565 ?
O24 Ca1 O19 80.3(8) 1_545 2_565 ?
O15 Ca1 O19 124.1(9) . 2_565 ?
O23 Ca1 O19 120.4(9) . 2_565 ?
O14 Ca1 O19 151.8(9) . 2_565 ?
O12 Ca1 O19 97.6(9) 2_565 2_565 ?
O24 Ca1 O17 128.6(9) 1_545 2_565 ?
O15 Ca1 O17 155.3(9) . 2_565 ?
O23 Ca1 O17 71.1(9) . 2_565 ?
O14 Ca1 O17 77.4(8) . 2_565 ?
O12 Ca1 O17 81.7(9) 2_565 2_565 ?
O19 Ca1 O17 80.5(8) 2_565 2_565 ?
O24 Ca1 O13 76.7(9) 1_545 2 ?
O15 Ca1 O13 70.8(9) . 2 ?
O23 Ca1 O13 155.1(10) . 2 ?
O14 Ca1 O13 125.6(9) . 2 ?
O12 Ca1 O13 75.0(9) 2_565 2 ?
O19 Ca1 O13 59.2(8) 2_565 2 ?
O17 Ca1 O13 129.1(9) 2_565 2 ?
O24 Ca1 As14 29.4(6) 1_545 1_545 ?
O15 Ca1 As14 35.3(7) . 1_545 ?
O23 Ca1 As14 86.6(7) . 1_545 ?
O14 Ca1 As14 107.0(6) . 1_545 ?
O12 Ca1 As14 123.4(7) 2_565 1_545 ?
O19 Ca1 As14 100.5(6) 2_565 1_545 ?
O17 Ca1 As14 154.0(7) 2_565 1_545 ?
O13 Ca1 As14 69.8(6) 2 1_545 ?
O24 Ca1 As6 152.4(7) 1_545 2_565 ?
O15 Ca1 As6 89.2(7) . 2_565 ?
O23 Ca1 As6 95.7(7) . 2_565 ?
O14 Ca1 As6 30.9(6) . 2_565 ?
O12 Ca1 As6 31.9(6) 2_565 2_565 ?
O19 Ca1 As6 124.4(6) 2_565 2_565 ?
O17 Ca1 As6 72.7(6) 2_565 2_565 ?
O13 Ca1 As6 104.0(7) 2 2_565 ?
As14 Ca1 As6 124.2(3) 1_545 2_565 ?
O24 Ca1 As9 68.9(6) 1_545 2 ?
O15 Ca1 As9 95.2(7) . 2 ?
O23 Ca1 As9 137.6(8) . 2 ?
O14 Ca1 As9 154.3(7) . 2 ?
O12 Ca1 As9 93.6(7) 2_565 2 ?
O19 Ca1 As9 29.6(6) 2_565 2 ?
O17 Ca1 As9 108.9(6) 2_565 2 ?
O13 Ca1 As9 31.6(6) 2 2 ?
As14 Ca1 As9 78.45(18) 1_545 2 ?
As6 Ca1 As9 125.5(3) 2_565 2 ?
O24 Ca1 Mn 104.2(7) 1_545 . ?
O15 Ca1 Mn 131.8(7) . . ?
O23 Ca1 Mn 38.4(7) . . ?
O14 Ca1 Mn 73.4(7) . . ?
O12 Ca1 Mn 107.8(7) 2_565 . ?
O19 Ca1 Mn 97.0(7) 2_565 . ?
O17 Ca1 Mn 33.1(6) 2_565 . ?
O13 Ca1 Mn 156.0(7) 2 . ?
As14 Ca1 Mn 122.3(3) 1_545 . ?
As6 Ca1 Mn 86.2(2) 2_565 . ?
As9 Ca1 Mn 125.7(3) 2 . ?
O18 Ca2 O20 79.1(8) . 2_464 ?
O18 Ca2 O22 118.5(9) . 2_464 ?
O20 Ca2 O22 78.9(8) 2_464 2_464 ?
O18 Ca2 O21 70.9(8) . 2_474 ?
O20 Ca2 O21 127.5(9) 2_464 2_474 ?
O22 Ca2 O21 79.1(8) 2_464 2_474 ?
O18 Ca2 O7 91.5(9) . . ?
O20 Ca2 O7 63.2(8) 2_464 . ?
O22 Ca2 O7 126.1(8) 2_464 . ?
O21 Ca2 O7 154.6(8) 2_474 . ?
O18 Ca2 O4 70.5(8) . 2_474 ?
O20 Ca2 O4 130.5(8) 2_464 2_474 ?
O22 Ca2 O4 150.2(8) 2_464 2_474 ?
O21 Ca2 O4 77.7(7) 2_474 2_474 ?
O7 Ca2 O4 79.2(8) . 2_474 ?
O18 Ca2 O3 128.1(8) . 2_464 ?
O20 Ca2 O3 149.4(9) 2_464 2_464 ?
O22 Ca2 O3 95.7(8) 2_464 2_464 ?
O21 Ca2 O3 79.8(8) 2_474 2_464 ?
O7 Ca2 O3 98.6(9) . 2_464 ?
O4 Ca2 O3 61.9(8) 2_474 2_464 ?
O18 Ca2 O5 154.0(8) . 2_464 ?
O20 Ca2 O5 75.1(8) 2_464 2_464 ?
O22 Ca2 O5 59.1(8) 2_464 2_464 ?
O21 Ca2 O5 128.6(8) 2_474 2_464 ?
O7 Ca2 O5 74.4(8) . 2_464 ?
O4 Ca2 O5 126.0(8) 2_474 2_464 ?
O3 Ca2 O5 76.4(8) 2_464 2_464 ?
O18 Ca2 As11 87.0(6) . 2_464 ?
O20 Ca2 As11 30.4(6) 2_464 2_464 ?
O22 Ca2 As11 100.6(6) 2_464 2_464 ?
O21 Ca2 As11 153.9(7) 2_474 2_464 ?
O7 Ca2 As11 33.0(6) . 2_464 ?
O4 Ca2 As11 108.4(6) 2_474 2_464 ?
O3 Ca2 As11 125.9(6) 2_464 2_464 ?
O5 Ca2 As11 69.2(6) 2_464 2_464 ?
O18 Ca2 As2 98.0(6) . 2_474 ?
O20 Ca2 As2 154.9(7) 2_464 2_474 ?
O22 Ca2 As2 123.0(6) 2_464 2_474 ?
O21 Ca2 As2 73.2(6) 2_474 2_474 ?
O7 Ca2 As2 92.1(6) . 2_474 ?
O4 Ca2 As2 30.9(5) 2_474 2_474 ?
O3 Ca2 As2 31.4(5) 2_464 2_474 ?
O5 Ca2 As2 104.2(6) 2_464 2_474 ?
As11 Ca2 As2 125.1(3) 2_464 2_474 ?
O18 Ca2 As12 135.9(7) . 2_464 ?
O20 Ca2 As12 67.4(6) 2_464 2_464 ?
O22 Ca2 As12 29.5(6) 2_464 2_464 ?
O21 Ca2 As12 107.6(6) 2_474 2_464 ?
O7 Ca2 As12 97.8(6) . 2_464 ?
O4 Ca2 As12 153.6(6) 2_474 2_464 ?
O3 Ca2 As12 93.1(6) 2_464 2_464 ?
O5 Ca2 As12 31.4(5) 2_464 2_464 ?
As11 Ca2 As12 78.52(18) 2_464 2_464 ?
As2 Ca2 As12 124.5(3) 2_474 2_464 ?
O18 Ca2 Mn 37.9(6) . 2_474 ?
O20 Ca2 Mn 104.3(7) 2_464 2_474 ?
O22 Ca2 Mn 96.2(6) 2_464 2_474 ?
O21 Ca2 Mn 33.2(6) 2_474 2_474 ?
O7 Ca2 Mn 128.1(7) . 2_474 ?
O4 Ca2 Mn 73.8(6) 2_474 2_474 ?
O3 Ca2 Mn 106.2(6) 2_464 2_474 ?
O5 Ca2 Mn 155.2(6) 2_464 2_474 ?
As11 Ca2 Mn 122.5(3) 2_464 2_474 ?
As2 Ca2 Mn 86.8(2) 2_474 2_474 ?
As12 Ca2 Mn 124.8(3) 2_464 2_474 ?
O1 As1 O2 90.7(11) . 1_545 ?
O1 As1 O3 96.9(12) . . ?
O2 As1 O3 98.0(11) 1_545 . ?
O1 As1 Cl 171.4(9) . . ?
O2 As1 Cl 82.8(8) 1_545 . ?
O3 As1 Cl 78.4(7) . . ?
O5 As2 O4 95.8(10) . . ?
O5 As2 O3 94.6(11) . 1_565 ?
O4 As2 O3 88.9(10) . 1_565 ?
O5 As2 Cl 161.3(8) . 1_565 ?
O4 As2 Cl 97.5(7) . 1_565 ?
O3 As2 Cl 72.6(8) 1_565 1_565 ?
O5 As2 Ca2 91.3(8) . 2_575 ?
O4 As2 Ca2 44.1(7) . 2_575 ?
O3 As2 Ca2 45.4(8) 1_565 2_575 ?
Cl As2 Ca2 89.1(2) 1_565 2_575 ?
O5 As2 Cl 88.7(8) . . ?
O4 As2 Cl 122.4(7) . . ?
O3 As2 Cl 148.2(8) 1_565 . ?
Cl As2 Cl 95.2(2) 1_565 . ?
Ca2 As2 Cl 166.4(2) 2_575 . ?
O7 As3 O6 89.7(12) 1_655 . ?
O7 As3 O8 99.5(11) 1_655 1_655 ?
O6 As3 O8 91.9(12) . 1_655 ?
O7 As3 Cl 92.1(9) 1_655 2_564 ?
O6 As3 Cl 83.7(9) . 2_564 ?
O8 As3 Cl 167.6(8) 1_655 2_564 ?
O6 As4 O9 106.7(12) . . ?
O6 As4 O10 99.6(12) . . ?
O9 As4 O10 92.8(10) . . ?
O6 As4 Cl 89.8(10) . 2_554 ?
O9 As4 Cl 90.8(8) . 2_554 ?
O10 As4 Cl 168.6(7) . 2_554 ?
O6 As4 Cl 46.9(10) . 2_564 ?
O9 As4 Cl 61.2(8) . 2_564 ?
O10 As4 Cl 111.1(7) . 2_564 ?
Cl As4 Cl 80.14(19) 2_554 2_564 ?
O11 As5 O12 96.8(12) . . ?
O11 As5 O9 99.1(11) . . ?
O12 As5 O9 86.8(11) . . ?
O11 As5 Cl 170.7(8) . 2_564 ?
O12 As5 Cl 86.3(8) . 2_564 ?
O9 As5 Cl 89.8(8) . 2_564 ?
O13 As6 O14 98.7(12) . 2_464 ?
O13 As6 O12 93.8(11) . . ?
O14 As6 O12 84.3(11) 2_464 . ?
O13 As6 Ca1 90.9(9) . 2_464 ?
O14 As6 Ca1 42.5(8) 2_464 2_464 ?
O12 As6 Ca1 42.9(9) . 2_464 ?
O13 As6 Cl 105.0(9) . 2_554 ?
O14 As6 Cl 123.8(8) 2_464 2_554 ?
O12 As6 Cl 142.0(9) . 2_554 ?
Ca1 As6 Cl 161.6(2) 2_464 2_554 ?
O13 As6 Cl 157.4(9) . 2_564 ?
O14 As6 Cl 91.4(8) 2_464 2_564 ?
O12 As6 Cl 67.0(8) . 2_564 ?
Ca1 As6 Cl 83.0(2) 2_464 2_564 ?
Cl As6 Cl 85.6(2) 2_554 2_564 ?
O15 As7 O10 92.4(12) 1_455 1_455 ?
O15 As7 O16 100.1(12) 1_455 . ?
O10 As7 O16 95.9(11) 1_455 . ?
O15 As7 Cl 97.7(10) 1_455 . ?
O10 As7 Cl 169.8(8) 1_455 . ?
O16 As7 Cl 83.9(8) . . ?
O15 As7 Ca1 34.7(9) 1_455 1_455 ?
O10 As7 Ca1 87.9(7) 1_455 1_455 ?
O16 As7 Ca1 134.8(8) . 1_455 ?
Cl As7 Ca1 99.6(2) . 1_455 ?
O8 As8 O2 94.6(11) . . ?
O8 As8 O16 94.3(11) . 1_565 ?
O2 As8 O16 98.3(11) . 1_565 ?
O8 As8 Cl 174.8(8) . 1_565 ?
O2 As8 Cl 81.0(8) . 1_565 ?
O16 As8 Cl 83.5(8) 1_565 1_565 ?
O8 As8 Cl 90.5(8) . . ?
O2 As8 Cl 111.8(8) . . ?
O16 As8 Cl 149.0(8) 1_565 . ?
Cl As8 Cl 93.8(2) 1_565 . ?
O17 As9 O19 99.9(11) . 1_545 ?
O17 As9 O13 103.1(11) . . ?
O19 As9 O13 86.4(11) 1_545 . ?
O17 As9 Ca1 92.5(8) . 2_454 ?
O19 As9 Ca1 41.2(8) 1_545 2_454 ?
O13 As9 Ca1 48.4(9) . 2_454 ?
O17 As9 Ca1 37.0(8) . 2_464 ?
O19 As9 Ca1 131.0(8) 1_545 2_464 ?
O13 As9 Ca1 84.8(8) . 2_464 ?
Ca1 As9 Ca1 104.0(3) 2_454 2_464 ?
O18 As10 O19 94.8(11) . . ?
O18 As10 O1 97.6(12) . 1_565 ?
O19 As10 O1 91.4(12) . 1_565 ?
O20 As11 O4 101.6(11) . . ?
O20 As11 O7 88.4(11) . 2_565 ?
O4 As11 O7 92.5(11) . 2_565 ?
O20 As11 Ca2 43.3(8) . 2_565 ?
O4 As11 Ca2 95.5(7) . 2_565 ?
O7 As11 Ca2 45.5(8) 2_565 2_565 ?
O20 As11 Ca2 84.9(8) . 2_575 ?
O4 As11 Ca2 36.6(7) . 2_575 ?
O7 As11 Ca2 124.5(8) 2_565 2_575 ?
Ca2 As11 Ca2 105.0(3) 2_565 2_575 ?
O20 As11 Cl 122.2(8) . 1_565 ?
O4 As11 Cl 23.8(7) . 1_565 ?
O7 As11 Cl 81.9(8) 2_565 1_565 ?
Ca2 As11 Cl 102.6(2) 2_565 1_565 ?
Ca2 As11 Cl 57.13(18) 2_575 1_565 ?
O20 As11 Cl 99.0(8) . . ?
O4 As11 Cl 70.7(7) . . ?
O7 As11 Cl 22.8(8) 2_565 . ?
Ca2 As11 Cl 57.02(19) 2_565 . ?
Ca2 As11 Cl 105.2(2) 2_575 . ?
Cl As11 Cl 59.20(11) 1_565 . ?
O21 As12 O22 102.2(11) . . ?
O21 As12 O5 102.6(10) . . ?
O22 As12 O5 84.3(11) . . ?
O21 As12 Ca2 94.5(8) . 2_565 ?
O22 As12 Ca2 41.0(8) . 2_565 ?
O5 As12 Ca2 46.2(8) . 2_565 ?
O21 As12 Ca2 35.7(8) . 2_575 ?
O22 As12 Ca2 131.1(8) . 2_575 ?
O5 As12 Ca2 84.6(8) . 2_575 ?
Ca2 As12 Ca2 103.9(2) 2_565 2_575 ?
O23 As13 O22 95.0(12) . . ?
O23 As13 O11 97.9(12) . . ?
O22 As13 O11 91.6(11) . . ?
O24 As14 O14 103.7(12) . . ?
O24 As14 O15 88.1(12) . 1_565 ?
O14 As14 O15 89.6(12) . 1_565 ?
O24 As14 Ca1 43.1(9) . 1_565 ?
O14 As14 Ca1 97.5(8) . 1_565 ?
O15 As14 Ca1 45.1(8) 1_565 1_565 ?
O24 As14 Cl 109.4(9) . 1_665 ?
O14 As14 Cl 65.5(8) . 1_665 ?
O15 As14 Cl 29.4(8) 1_565 1_665 ?
Ca1 As14 Cl 68.2(2) 1_565 1_665 ?
As1 Cl As7 86.1(3) . . ?
As1 Cl As8 61.03(19) . 1_545 ?
As7 Cl As8 59.1(2) . 1_545 ?
As1 Cl O3 32.3(4) . . ?
As7 Cl O3 116.8(5) . . ?
As8 Cl O3 73.7(4) 1_545 . ?
As1 Cl As2 58.90(18) . 1_545 ?
As7 Cl As2 126.4(3) . 1_545 ?
As8 Cl As2 68.3(2) 1_545 1_545 ?
O3 Cl As2 31.8(4) . 1_545 ?
As1 Cl O2 31.3(4) . 1_545 ?
As7 Cl O2 72.9(4) . 1_545 ?
As8 Cl O2 30.1(4) 1_545 1_545 ?
O3 Cl O2 47.5(6) . 1_545 ?
As2 Cl O2 55.9(4) 1_545 1_545 ?
As1 Cl As3 107.0(3) . 2_465 ?
As7 Cl As3 152.7(3) . 2_465 ?
As8 Cl As3 148.1(3) 1_545 2_465 ?
O3 Cl As3 82.3(5) . 2_465 ?
As2 Cl As3 80.2(2) 1_545 2_465 ?
O2 Cl As3 129.6(5) 1_545 2_465 ?
As1 Cl O16 66.7(4) . . ?
As7 Cl O16 29.8(4) . . ?
As8 Cl O16 30.2(4) 1_545 . ?
O3 Cl O16 92.1(6) . . ?
As2 Cl O16 96.6(5) 1_545 . ?
O2 Cl O16 45.1(6) 1_545 . ?
As3 Cl O16 173.6(5) 2_465 . ?
As1 Cl As6 127.1(3) . 2_455 ?
As7 Cl As6 68.4(2) . 2_455 ?
As8 Cl As6 66.1(2) 1_545 2_455 ?
O3 Cl As6 127.7(5) . 2_455 ?
As2 Cl As6 100.1(3) 1_545 2_455 ?
O2 Cl As6 95.9(4) 1_545 2_455 ?
As3 Cl As6 116.9(3) 2_465 2_455 ?
O16 Cl As6 69.0(4) . 2_455 ?
As1 Cl As5 162.5(4) . 2_465 ?
As7 Cl As5 88.8(2) . 2_465 ?
As8 Cl As5 129.1(3) 1_545 2_465 ?
O3 Cl As5 153.7(5) . 2_465 ?
As2 Cl As5 135.6(3) 1_545 2_465 ?
O2 Cl As5 158.1(5) 1_545 2_465 ?
As3 Cl As5 71.55(19) 2_465 2_465 ?
O16 Cl As5 114.1(5) . 2_465 ?
As6 Cl As5 65.53(18) 2_455 2_465 ?
As1 Cl O6 110.1(5) . 2_465 ?
As7 Cl O6 124.8(5) . 2_465 ?
As8 Cl O6 170.8(5) 1_545 2_465 ?
O3 Cl O6 97.5(7) . 2_465 ?
As2 Cl O6 105.8(5) 1_545 2_465 ?
O2 Cl O6 140.8(6) 1_545 2_465 ?
As3 Cl O6 28.5(5) 2_465 2_465 ?
O16 Cl O6 151.2(6) . 2_465 ?
As6 Cl O6 122.7(5) 2_455 2_465 ?
As5 Cl O6 60.1(5) 2_465 2_465 ?
As1 Cl As4 132.1(3) . 2_455 ?
As7 Cl As4 129.5(3) . 2_455 ?
As8 Cl As4 106.3(3) 1_545 2_455 ?
O3 Cl As4 101.2(5) . 2_455 ?
As2 Cl As4 73.4(2) 1_545 2_455 ?
O2 Cl As4 120.4(5) 1_545 2_455 ?
As3 Cl As4 57.77(17) 2_465 2_455 ?
O16 Cl As4 126.8(5) . 2_455 ?
As6 Cl As4 62.10(18) 2_455 2_455 ?
As5 Cl As4 62.65(18) 2_465 2_455 ?
O6 Cl As4 77.8(5) 2_465 2_455 ?
As1 O1 As10 126.7(15) . 1_545 ?
As1 O1 Cl 5.5(6) . . ?
As10 O1 Cl 121.8(10) 1_545 . ?
As8 O2 As1 133.5(14) . 1_565 ?
As8 O2 Cl 68.9(7) . 1_565 ?
As1 O2 Cl 65.9(7) 1_565 1_565 ?
As1 O3 As2 124.4(14) . 1_545 ?
As1 O3 Ca2 128.3(12) . 2_565 ?
As2 O3 Ca2 103.2(10) 1_545 2_565 ?
As1 O3 Cl 69.3(7) . . ?
As2 O3 Cl 75.6(8) 1_545 . ?
Ca2 O3 Cl 109.1(8) 2_565 . ?
As11 O4 As2 125.5(12) . . ?
As11 O4 Ca2 117.5(11) . 2_575 ?
As2 O4 Ca2 105.0(10) . 2_575 ?
As11 O4 Cl 145.8(9) . 1_565 ?
As2 O4 Cl 55.9(6) . 1_565 ?
Ca2 O4 Cl 91.0(6) 2_575 1_565 ?
As2 O5 As12 122.3(14) . . ?
As2 O5 Ca2 123.0(12) . 2_565 ?
As12 O5 Ca2 102.4(10) . 2_565 ?
As2 O5 Cl 67.5(7) . . ?
As12 O5 Cl 162.8(11) . . ?
Ca2 O5 Cl 79.9(6) 2_565 . ?
As2 O5 Cl 12.2(6) . 1_565 ?
As12 O5 Cl 116.0(9) . 1_565 ?
Ca2 O5 Cl 134.6(8) 2_565 1_565 ?
Cl O5 Cl 70.6(4) . 1_565 ?
As4 O6 As3 140.7(18) . . ?
As4 O6 Cl 114.2(12) . 2_564 ?
As3 O6 Cl 67.8(8) . 2_564 ?
As4 O6 Cl 66.8(9) . 2_554 ?
As3 O6 Cl 148.7(13) . 2_554 ?
Cl O6 Cl 88.2(6) 2_564 2_554 ?
As3 O7 As11 120.9(14) 1_455 2_464 ?
As3 O7 Ca2 134.9(13) 1_455 . ?
As11 O7 Ca2 101.5(11) 2_464 . ?
As3 O7 Cl 61.5(8) 1_455 2_464 ?
As11 O7 Cl 146.9(11) 2_464 2_464 ?
Ca2 O7 Cl 91.8(7) . 2_464 ?
As8 O8 As3 129.2(14) . 1_455 ?
As8 O8 Cl 67.7(8) . . ?
As3 O8 Cl 159.5(11) 1_455 . ?
As8 O8 Cl 3.4(5) . 1_565 ?
As3 O8 Cl 126.9(10) 1_455 1_565 ?
Cl O8 Cl 70.5(4) . 1_565 ?
As4 O9 As5 138.7(14) . . ?
As4 O9 Cl 97.3(9) . 2_564 ?
As5 O9 Cl 64.5(7) . 2_564 ?
As4 O9 Cl 65.0(7) . 2_554 ?
As5 O9 Cl 139.3(10) . 2_554 ?
Cl O9 Cl 82.6(4) 2_564 2_554 ?
As7 O10 As4 122.8(12) 1_655 . ?
As7 O10 Cl 6.6(5) 1_655 1_655 ?
As4 O10 Cl 121.5(8) . 1_655 ?
As5 O11 As13 126.1(14) . . ?
As5 O12 As6 118.7(15) . . ?
As5 O12 Ca1 134.6(14) . 2_464 ?
As6 O12 Ca1 105.2(12) . 2_464 ?
As5 O12 Cl 67.5(8) . 2_564 ?
As6 O12 Cl 87.9(9) . 2_564 ?
Ca1 O12 Cl 105.2(8) 2_464 2_564 ?
As6 O13 As9 125.0(15) . . ?
As6 O13 Ca1 118.7(13) . 2_454 ?
As9 O13 Ca1 100.0(11) . 2_454 ?
As6 O13 Cl 52.6(7) . 2_554 ?
As9 O13 Cl 168.8(12) . 2_554 ?
Ca1 O13 Cl 89.8(7) 2_454 2_554 ?
As14 O14 As6 120.7(14) . 2_565 ?
As14 O14 Ca1 120.1(13) . . ?
As6 O14 Ca1 106.6(12) 2_565 . ?
As14 O14 Cl 144.3(10) . 1_655 ?
As6 O14 Cl 66.2(8) 2_565 1_655 ?
Ca1 O14 Cl 86.1(7) . 1_655 ?
As14 O14 Cl 95.2(9) . 1_665 ?
As6 O14 Cl 38.5(6) 2_565 1_665 ?
Ca1 O14 Cl 142.7(9) . 1_665 ?
Cl O14 Cl 69.0(4) 1_655 1_665 ?
As7 O15 As14 130.3(15) 1_655 1_545 ?
As7 O15 Ca1 120.7(14) 1_655 . ?
As14 O15 Ca1 99.7(11) 1_545 . ?
As7 O15 Cl 55.8(8) 1_655 1_655 ?
As14 O15 Cl 136.3(12) 1_545 1_655 ?
Ca1 O15 Cl 111.0(9) . 1_655 ?
As7 O16 As8 129.1(14) . 1_545 ?
As7 O16 Cl 66.3(8) . . ?
As8 O16 Cl 66.3(8) 1_545 . ?
As9 O17 Mn 129.0(13) . 2_464 ?
As9 O17 Ca1 118.1(12) . 2_464 ?
Mn O17 Ca1 104.1(10) 2_464 2_464 ?
As10 O18 Mn 127.7(14) . 2_474 ?
As10 O18 Ca2 126.0(13) . . ?
Mn O18 Ca2 99.7(10) 2_474 . ?
As10 O19 As9 120.9(14) . 1_565 ?
As10 O19 Ca1 121.6(12) . 2_464 ?
As9 O19 Ca1 109.2(11) 1_565 2_464 ?
As11 O20 Mn 119.3(13) . . ?
As11 O20 Ca2 106.3(11) . 2_565 ?
Mn O20 Ca2 128.9(12) . 2_565 ?
As12 O21 Mn 126.0(12) . . ?
As12 O21 Ca2 119.2(12) . 2_575 ?
Mn O21 Ca2 104.5(10) . 2_575 ?
As12 O22 As13 119.6(13) . . ?
As12 O22 Ca2 109.5(11) . 2_565 ?
As13 O22 Ca2 122.6(12) . 2_565 ?
As13 O23 Mn 127.6(15) . . ?
As13 O23 Ca1 124.4(14) . . ?
Mn O23 Ca1 98.7(11) . . ?
As14 O24 Mn 119.5(14) . . ?
As14 O24 Ca1 107.5(12) . 1_565 ?
Mn O24 Ca1 126.1(12) . 1_565 ?
 
_refine_diff_density_max    0.981
_refine_diff_density_min   -1.025
_refine_diff_density_rms    0.168



