 
data_shelxl
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'As2 Ni O4' 
_chemical_formula_weight          272.55

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'
 'Ni'  'Ni'   0.3393   1.1124
 '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'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            135
_space_group_name_H-M_alt         'P 42/m b c'
_space_group_name_Hall            '-P 4c 2ab'
 
_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'
 '-y, x, z+1/2'
 'y, -x, z+1/2'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'y+1/2, x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z-1/2'
 '-y, x, -z-1/2'
 'x-1/2, -y-1/2, z'
 '-x-1/2, y-1/2, z'
 '-y-1/2, -x-1/2, z-1/2'
 'y-1/2, x-1/2, z-1/2'
 
_cell_length_a                    8.2277(12)
_cell_length_b                    8.2277(12)
_cell_length_c                    5.6120(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      379.90(13)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'elongated prismatic' 
_exptl_crystal_colour             'green' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     4.765          
_exptl_crystal_F_000              504
_exptl_transmission_factor_min    0.4776                                             
_exptl_transmission_factor_max    0.7477                                             
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.020
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     22.258
_shelx_estimated_absorpt_T_min    0.135
_shelx_estimated_absorpt_T_max    0.664
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    'Bruker-Nonius, 2000'  
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             7925
_diffrn_reflns_av_unetI/netI      0.0193
_diffrn_reflns_av_R_equivalents   0.0382
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          3.502
_diffrn_reflns_theta_max          39.118
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.990
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.990
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.990
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              595
_reflns_number_gt                 532
_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-2013 (Sheldrick, 2013)'
_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)+(0.0129P)²+0.2839P] 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
_refine_ls_extinction_coef        0.0056(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          595
_refine_ls_number_parameters      22
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0202
_refine_ls_R_factor_gt            0.0161
_refine_ls_wR_factor_ref          0.0371
_refine_ls_wR_factor_gt           0.0363
_refine_ls_goodness_of_fit_ref    1.090
_refine_ls_restrained_S_all       1.090
_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
Ni Ni 0.0000 0.5000 0.2500 0.00663(7) Uani 1 4 d S T P . .
As As 0.18479(2) 0.17105(2) 0.0000 0.00775(6) Uani 1 2 d S T P . .
O1 O 0.18239(10) 0.31761(10) 0.2500 0.0117(2) Uani 1 2 d S T P . .
O2 O 0.10801(14) 0.63717(15) 0.0000 0.0087(2) Uani 1 2 d S T 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
Ni O2 2.0079(9) 7_455 ?
Ni O2 2.0079(9) 9_565 ?
Ni O2 2.0079(9) 15_666 ?
Ni O2 2.0079(9) . ?
Ni O1 2.1222(13) . ?
Ni O1 2.1222(13) 2_565 ?
Ni Ni 2.8060(5) 9_565 ?
Ni Ni 2.8060(5) 9_566 ?
Ni O1 3.5182(9) 9_566 ?
Ni O1 3.5182(9) 10_556 ?
Ni O1 3.5182(9) 9_565 ?
Ni O1 3.5182(9) 10 ?
As O2 1.7275(12) 5_545 ?
As O1 1.8501(6) 10 ?
As O1 1.8501(6) . ?
As O2 2.8798(13) 9_565 ?
As O2 3.2076(8) 3_655 ?
As O2 3.2076(8) 3_654 ?
As O1 3.4087(6) 4_554 ?
As O1 3.4087(6) 11_556 ?
As O2 3.8868(13) . ?
As O2 4.2656(11) 15_665 ?
As O2 4.2656(11) 15_666 ?
As O2 4.3077(13) 13_665 ?
O1 As 1.8502(6) 15_666 ?
O1 O2 2.6733(14) 5_545 ?
O1 O2 2.6733(14) 3_655 ?
O1 O2 2.7956(14) 7_455 ?
O1 O2 2.7956(14) 9_565 ?
O1 O1 2.8060(5) 10_556 ?
O1 O1 2.8060(5) 10 ?
O1 O2 3.0423(14) . ?
O1 O2 3.0423(14) 15_666 ?
O1 As 3.4086(6) 3 ?
O1 As 3.4086(6) 5 ?
O1 Ni 3.5181(9) 9_565 ?
O1 Ni 3.5181(9) 9_566 ?
O2 As 1.7275(12) 5 ?
O2 Ni 2.0079(9) 9_565 ?
O2 O1 2.6733(14) 11_566 ?
O2 O1 2.6733(14) 4_564 ?
O2 O1 2.7957(14) 9_565 ?
O2 O1 2.7957(14) 2_565 ?
O2 O2 2.8264(6) 7_455 ?
O2 O2 2.8264(6) 7_454 ?
O2 O2 2.873(2) 9_565 ?
O2 As 2.8798(13) 9_565 ?
O2 O1 3.0423(14) 10 ?
O2 As 3.2076(8) 11_566 ?
O2 As 3.2076(8) 11_565 ?
 
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
O2 Ni O2 170.31(7) 7_455 9_565 ?
O2 Ni O2 91.35(5) 7_455 15_666 ?
O2 Ni O2 89.47(5) 9_565 15_666 ?
O2 Ni O2 89.47(5) 7_455 . ?
O2 Ni O2 91.35(5) 9_565 . ?
O2 Ni O2 170.31(7) 15_666 . ?
O2 Ni O1 85.15(4) 7_455 . ?
O2 Ni O1 85.15(4) 9_565 . ?
O2 Ni O1 94.85(4) 15_666 . ?
O2 Ni O1 94.85(4) . . ?
O2 Ni O1 94.85(4) 7_455 2_565 ?
O2 Ni O1 94.85(4) 9_565 2_565 ?
O2 Ni O1 85.15(4) 15_666 2_565 ?
O2 Ni O1 85.15(4) . 2_565 ?
O1 Ni O1 180.0 . 2_565 ?
O2 Ni Ni 134.32(2) 7_455 9_565 ?
O2 Ni Ni 45.68(2) 9_565 9_565 ?
O2 Ni Ni 134.32(2) 15_666 9_565 ?
O2 Ni Ni 45.68(2) . 9_565 ?
O1 Ni Ni 90.0 . 9_565 ?
O1 Ni Ni 90.0 2_565 9_565 ?
O2 Ni Ni 45.68(2) 7_455 9_566 ?
O2 Ni Ni 134.32(2) 9_565 9_566 ?
O2 Ni Ni 45.68(2) 15_666 9_566 ?
O2 Ni Ni 134.32(2) . 9_566 ?
O1 Ni Ni 90.0 . 9_566 ?
O1 Ni Ni 90.0 2_565 9_566 ?
Ni Ni Ni 180.0 9_565 9_566 ?
O2 Ni O1 59.58(3) 7_455 9_566 ?
O2 Ni O1 127.46(3) 9_565 9_566 ?
O2 Ni O1 52.54(3) 15_666 9_566 ?
O2 Ni O1 120.42(3) . 9_566 ?
O1 Ni O1 127.101(17) . 9_566 ?
O1 Ni O1 52.899(17) 2_565 9_566 ?
Ni Ni O1 142.899(17) 9_565 9_566 ?
Ni Ni O1 37.101(17) 9_566 9_566 ?
O2 Ni O1 52.54(3) 7_455 10_556 ?
O2 Ni O1 120.42(3) 9_565 10_556 ?
O2 Ni O1 59.58(3) 15_666 10_556 ?
O2 Ni O1 127.46(3) . 10_556 ?
O1 Ni O1 52.899(17) . 10_556 ?
O1 Ni O1 127.101(17) 2_565 10_556 ?
Ni Ni O1 142.899(17) 9_565 10_556 ?
Ni Ni O1 37.101(17) 9_566 10_556 ?
O1 Ni O1 74.20(3) 9_566 10_556 ?
O2 Ni O1 127.46(3) 7_455 9_565 ?
O2 Ni O1 59.58(3) 9_565 9_565 ?
O2 Ni O1 120.42(3) 15_666 9_565 ?
O2 Ni O1 52.54(3) . 9_565 ?
O1 Ni O1 127.101(17) . 9_565 ?
O1 Ni O1 52.899(17) 2_565 9_565 ?
Ni Ni O1 37.101(17) 9_565 9_565 ?
Ni Ni O1 142.899(17) 9_566 9_565 ?
O1 Ni O1 105.80(3) 9_566 9_565 ?
O1 Ni O1 180.0 10_556 9_565 ?
O2 Ni O1 120.42(3) 7_455 10 ?
O2 Ni O1 52.54(3) 9_565 10 ?
O2 Ni O1 127.46(3) 15_666 10 ?
O2 Ni O1 59.58(3) . 10 ?
O1 Ni O1 52.899(17) . 10 ?
O1 Ni O1 127.101(17) 2_565 10 ?
Ni Ni O1 37.101(17) 9_565 10 ?
Ni Ni O1 142.899(17) 9_566 10 ?
O1 Ni O1 180.0 9_566 10 ?
O1 Ni O1 105.80(3) 10_556 10 ?
O1 Ni O1 74.20(3) 9_565 10 ?
O2 As O1 96.64(4) 5_545 10 ?
O2 As O1 96.64(4) 5_545 . ?
O1 As O1 98.63(4) 10 . ?
O2 As O2 156.06(3) 5_545 9_565 ?
O1 As O2 68.53(3) 10 9_565 ?
O1 As O2 68.53(3) . 9_565 ?
O2 As O2 61.52(2) 5_545 3_655 ?
O1 As O2 140.68(2) 10 3_655 ?
O1 As O2 56.42(4) . 3_655 ?
O2 As O2 118.076(17) 9_565 3_655 ?
O2 As O2 61.52(2) 5_545 3_654 ?
O1 As O2 56.42(4) 10 3_654 ?
O1 As O2 140.68(2) . 3_654 ?
O2 As O2 118.076(17) 9_565 3_654 ?
O2 As O2 122.04(4) 3_655 3_654 ?
O2 As O1 63.00(4) 5_545 4_554 ?
O1 As O1 104.32(2) 10 4_554 ?
O1 As O1 150.64(3) . 4_554 ?
O2 As O1 137.36(2) 9_565 4_554 ?
O2 As O1 94.34(2) 3_655 4_554 ?
O2 As O1 49.88(2) 3_654 4_554 ?
O2 As O1 63.00(4) 5_545 11_556 ?
O1 As O1 150.64(3) 10 11_556 ?
O1 As O1 104.32(2) . 11_556 ?
O2 As O1 137.36(2) 9_565 11_556 ?
O2 As O1 49.88(2) 3_655 11_556 ?
O2 As O1 94.34(2) 3_654 11_556 ?
O1 As O1 48.611(13) 4_554 11_556 ?
O2 As O2 108.64(4) 5_545 . ?
O1 As O2 49.84(3) 10 . ?
O1 As O2 49.84(3) . . ?
O2 As O2 47.42(4) 9_565 . ?
O2 As O2 103.52(3) 3_655 . ?
O2 As O2 103.52(3) 3_654 . ?
O1 As O2 153.364(15) 4_554 . ?
O1 As O2 153.364(15) 11_556 . ?
O2 As O2 132.971(10) 5_545 15_665 ?
O1 As O2 38.44(3) 10 15_665 ?
O1 As O2 102.38(4) . 15_665 ?
O2 As O2 41.149(13) 9_565 15_665 ?
O2 As O2 158.123(18) 3_655 15_665 ?
O2 As O2 77.12(2) 3_654 15_665 ?
O1 As O2 106.972(17) 4_554 15_665 ?
O1 As O2 146.45(2) 11_556 15_665 ?
O2 As O2 58.57(3) . 15_665 ?
O2 As O2 132.971(10) 5_545 15_666 ?
O1 As O2 102.38(4) 10 15_666 ?
O1 As O2 38.44(3) . 15_666 ?
O2 As O2 41.149(13) 9_565 15_666 ?
O2 As O2 77.12(2) 3_655 15_666 ?
O2 As O2 158.123(18) 3_654 15_666 ?
O1 As O2 146.45(2) 4_554 15_666 ?
O1 As O2 106.972(17) 11_556 15_666 ?
O2 As O2 58.57(3) . 15_666 ?
O2 As O2 82.27(3) 15_665 15_666 ?
O2 As O2 26.78(6) 5_545 13_665 ?
O1 As O2 113.10(3) 10 13_665 ?
O1 As O2 113.10(3) . 13_665 ?
O2 As O2 177.16(3) 9_565 13_665 ?
O2 As O2 62.33(2) 3_655 13_665 ?
O2 As O2 62.33(2) 3_654 13_665 ?
O1 As O2 40.414(19) 4_554 13_665 ?
O1 As O2 40.414(19) 11_556 13_665 ?
O2 As O2 135.42(3) . 13_665 ?
O2 As O2 138.840(13) 15_665 13_665 ?
O2 As O2 138.840(13) 15_666 13_665 ?
As O1 As 124.13(7) . 15_666 ?
As O1 Ni 117.93(3) . . ?
As O1 Ni 117.93(3) 15_666 . ?
As O1 O2 39.93(3) . 5_545 ?
As O1 O2 88.37(5) 15_666 5_545 ?
Ni O1 O2 148.09(2) . 5_545 ?
As O1 O2 88.37(5) . 3_655 ?
As O1 O2 39.93(3) 15_666 3_655 ?
Ni O1 O2 148.09(2) . 3_655 ?
O2 O1 O2 63.83(4) 5_545 3_655 ?
As O1 O2 159.89(4) . 7_455 ?
As O1 O2 73.46(3) 15_666 7_455 ?
Ni O1 O2 45.70(3) . 7_455 ?
O2 O1 O2 145.47(5) 5_545 7_455 ?
O2 O1 O2 111.214(19) 3_655 7_455 ?
As O1 O2 73.46(3) . 9_565 ?
As O1 O2 159.89(4) 15_666 9_565 ?
Ni O1 O2 45.70(3) . 9_565 ?
O2 O1 O2 111.214(19) 5_545 9_565 ?
O2 O1 O2 145.47(5) 3_655 9_565 ?
O2 O1 O2 91.40(6) 7_455 9_565 ?
As O1 O1 139.32(2) . 10_556 ?
As O1 O1 40.68(2) 15_666 10_556 ?
Ni O1 O1 90.0 . 10_556 ?
O2 O1 O1 121.655(19) 5_545 10_556 ?
O2 O1 O1 58.344(19) 3_655 10_556 ?
O2 O1 O1 59.878(17) 7_455 10_556 ?
O2 O1 O1 120.123(17) 9_565 10_556 ?
As O1 O1 40.68(2) . 10 ?
As O1 O1 139.32(2) 15_666 10 ?
Ni O1 O1 90.0 . 10 ?
O2 O1 O1 58.344(19) 5_545 10 ?
O2 O1 O1 121.655(19) 3_655 10 ?
O2 O1 O1 120.123(17) 7_455 10 ?
O2 O1 O1 59.878(17) 9_565 10 ?
O1 O1 O1 180.0 10_556 10 ?
As O1 O2 102.46(3) . . ?
As O1 O2 119.34(3) 15_666 . ?
Ni O1 O2 41.12(2) . . ?
O2 O1 O2 111.57(2) 5_545 . ?
O2 O1 O2 155.68(4) 3_655 . ?
O2 O1 O2 57.73(3) 7_455 . ?
O2 O1 O2 58.78(5) 9_565 . ?
O1 O1 O2 117.463(15) 10_556 . ?
O1 O1 O2 62.538(15) 10 . ?
As O1 O2 119.34(3) . 15_666 ?
As O1 O2 102.46(3) 15_666 15_666 ?
Ni O1 O2 41.12(2) . 15_666 ?
O2 O1 O2 155.68(4) 5_545 15_666 ?
O2 O1 O2 111.57(2) 3_655 15_666 ?
O2 O1 O2 58.78(5) 7_455 15_666 ?
O2 O1 O2 57.73(3) 9_565 15_666 ?
O1 O1 O2 62.538(15) 10_556 15_666 ?
O1 O1 O2 117.463(15) 10 15_666 ?
O2 O1 O2 82.24(5) . 15_666 ?
As O1 As 96.445(11) . 3 ?
As O1 As 103.917(12) 15_666 3 ?
Ni O1 As 67.882(19) . 3 ?
O2 O1 As 126.04(3) 5_545 3 ?
O2 O1 As 92.92(3) 3_655 3 ?
O2 O1 As 87.36(3) 7_455 3 ?
O2 O1 As 61.32(2) 9_565 3 ?
O1 O1 As 65.695(7) 10_556 3 ?
O1 O1 As 114.306(6) 10 3 ?
O2 O1 As 107.18(4) . 3 ?
O2 O1 As 30.39(2) 15_666 3 ?
As O1 As 103.916(12) . 5 ?
As O1 As 96.444(11) 15_666 5 ?
Ni O1 As 67.882(19) . 5 ?
O2 O1 As 92.92(3) 5_545 5 ?
O2 O1 As 126.04(3) 3_655 5 ?
O2 O1 As 61.32(2) 7_455 5 ?
O2 O1 As 87.36(3) 9_565 5 ?
O1 O1 As 114.306(6) 10_556 5 ?
O1 O1 As 65.695(7) 10 5 ?
O2 O1 As 30.39(2) . 5 ?
O2 O1 As 107.18(4) 15_666 5 ?
As O1 As 135.76(4) 3 5 ?
As O1 Ni 71.20(2) . 9_565 ?
As O1 Ni 152.546(19) 15_666 9_565 ?
Ni O1 Ni 52.900(17) . 9_565 ?
O2 O1 Ni 95.363(18) 5_545 9_565 ?
O2 O1 Ni 158.53(3) 3_655 9_565 ?
O2 O1 Ni 88.79(3) 7_455 9_565 ?
O2 O1 Ni 34.76(2) 9_565 9_565 ?
O1 O1 Ni 142.900(17) 10_556 9_565 ?
O1 O1 Ni 37.101(17) 10 9_565 ?
O2 O1 Ni 34.691(17) . 9_565 ?
O2 O1 Ni 85.03(3) 15_666 9_565 ?
As O1 Ni 95.81(2) 3 9_565 ?
As O1 Ni 56.261(12) 5 9_565 ?
As O1 Ni 152.547(19) . 9_566 ?
As O1 Ni 71.20(2) 15_666 9_566 ?
Ni O1 Ni 52.900(17) . 9_566 ?
O2 O1 Ni 158.53(3) 5_545 9_566 ?
O2 O1 Ni 95.363(18) 3_655 9_566 ?
O2 O1 Ni 34.76(2) 7_455 9_566 ?
O2 O1 Ni 88.79(3) 9_565 9_566 ?
O1 O1 Ni 37.101(17) 10_556 9_566 ?
O1 O1 Ni 142.900(17) 10 9_566 ?
O2 O1 Ni 85.03(3) . 9_566 ?
O2 O1 Ni 34.691(17) 15_666 9_566 ?
As O1 Ni 56.261(12) 3 9_566 ?
As O1 Ni 95.81(2) 5 9_566 ?
Ni O1 Ni 105.80(3) 9_565 9_566 ?
As O2 Ni 121.83(5) 5 9_565 ?
As O2 Ni 121.83(5) 5 . ?
Ni O2 Ni 88.65(5) 9_565 . ?
As O2 O1 43.43(2) 5 11_566 ?
Ni O2 O1 164.66(5) 9_565 11_566 ?
Ni O2 O1 103.35(2) . 11_566 ?
As O2 O1 43.43(2) 5 4_564 ?
Ni O2 O1 103.35(2) 9_565 4_564 ?
Ni O2 O1 164.66(5) . 4_564 ?
O1 O2 O1 63.31(4) 11_566 4_564 ?
As O2 O1 145.28(3) 5 9_565 ?
Ni O2 O1 49.15(3) 9_565 9_565 ?
Ni O2 O1 92.71(4) . 9_565 ?
O1 O2 O1 137.80(5) 11_566 9_565 ?
O1 O2 O1 102.36(3) 4_564 9_565 ?
As O2 O1 145.28(3) 5 2_565 ?
Ni O2 O1 92.71(4) 9_565 2_565 ?
Ni O2 O1 49.15(3) . 2_565 ?
O1 O2 O1 102.36(3) 11_566 2_565 ?
O1 O2 O1 137.80(5) 4_564 2_565 ?
O1 O2 O1 60.24(3) 9_565 2_565 ?
As O2 O2 85.98(3) 5 7_455 ?
Ni O2 O2 133.12(3) 9_565 7_455 ?
Ni O2 O2 45.27(2) . 7_455 ?
O1 O2 O2 58.09(2) 11_566 7_455 ?
O1 O2 O2 120.89(2) 4_564 7_455 ?
O1 O2 O2 125.60(5) 9_565 7_455 ?
O1 O2 O2 65.52(3) 2_565 7_455 ?
As O2 O2 85.98(3) 5 7_454 ?
Ni O2 O2 45.27(2) 9_565 7_454 ?
Ni O2 O2 133.12(3) . 7_454 ?
O1 O2 O2 120.89(2) 11_566 7_454 ?
O1 O2 O2 58.09(2) 4_564 7_454 ?
O1 O2 O2 65.52(3) 9_565 7_454 ?
O1 O2 O2 125.60(5) 2_565 7_454 ?
O2 O2 O2 166.21(10) 7_455 7_454 ?
As O2 O2 137.50(8) 5 9_565 ?
Ni O2 O2 44.32(2) 9_565 9_565 ?
Ni O2 O2 44.32(2) . 9_565 ?
O1 O2 O2 146.66(3) 11_566 9_565 ?
O1 O2 O2 146.66(3) 4_564 9_565 ?
O1 O2 O2 64.90(4) 9_565 9_565 ?
O1 O2 O2 64.90(4) 2_565 9_565 ?
O2 O2 O2 89.188(12) 7_455 9_565 ?
O2 O2 O2 89.188(12) 7_454 9_565 ?
As O2 As 137.49(6) 5 9_565 ?
Ni O2 As 86.43(4) 9_565 9_565 ?
Ni O2 As 86.43(4) . 9_565 ?
O1 O2 As 103.61(4) 11_566 9_565 ?
O1 O2 As 103.61(4) 4_564 9_565 ?
O1 O2 As 38.01(2) 9_565 9_565 ?
O1 O2 As 38.01(2) 2_565 9_565 ?
O2 O2 As 96.75(5) 7_455 9_565 ?
O2 O2 As 96.75(5) 7_454 9_565 ?
O2 O2 As 85.01(5) 9_565 9_565 ?
As O2 O1 86.61(4) 5 . ?
Ni O2 O1 85.73(4) 9_565 . ?
Ni O2 O1 44.03(3) . . ?
O1 O2 O1 96.21(3) 11_566 . ?
O1 O2 O1 126.31(5) 4_564 . ?
O1 O2 O1 121.22(5) 9_565 . ?
O1 O2 O1 93.18(4) 2_565 . ?
O2 O2 O1 56.75(3) 7_455 . ?
O2 O2 O1 111.56(5) 7_454 . ?
O2 O2 O1 56.32(4) 9_565 . ?
As O2 O1 129.93(4) 9_565 . ?
As O2 O1 86.61(4) 5 10 ?
Ni O2 O1 44.03(3) 9_565 10 ?
Ni O2 O1 85.73(4) . 10 ?
O1 O2 O1 126.31(5) 11_566 10 ?
O1 O2 O1 96.21(3) 4_564 10 ?
O1 O2 O1 93.18(4) 9_565 10 ?
O1 O2 O1 121.22(5) 2_565 10 ?
O2 O2 O1 111.56(5) 7_455 10 ?
O2 O2 O1 56.75(3) 7_454 10 ?
O2 O2 O1 56.32(4) 9_565 10 ?
As O2 O1 129.93(4) 9_565 10 ?
O1 O2 O1 54.92(3) . 10 ?
As O2 As 76.51(3) 5 11_566 ?
Ni O2 As 159.97(4) 9_565 11_566 ?
Ni O2 As 73.561(14) . 11_566 ?
O1 O2 As 35.210(14) 11_566 11_566 ?
O1 O2 As 95.81(4) 4_564 11_566 ?
O1 O2 As 121.09(4) 9_565 11_566 ?
O1 O2 As 68.801(16) 2_565 11_566 ?
O2 O2 As 32.50(2) 7_455 11_566 ?
O2 O2 As 153.32(2) 7_454 11_566 ?
O2 O2 As 117.31(2) 9_565 11_566 ?
As O2 As 83.40(3) 9_565 11_566 ?
O1 O2 As 87.635(17) . 11_566 ?
O1 O2 As 139.96(4) 10 11_566 ?
As O2 As 76.51(3) 5 11_565 ?
Ni O2 As 73.561(14) 9_565 11_565 ?
Ni O2 As 159.97(4) . 11_565 ?
O1 O2 As 95.81(4) 11_566 11_565 ?
O1 O2 As 35.210(14) 4_564 11_565 ?
O1 O2 As 68.801(16) 9_565 11_565 ?
O1 O2 As 121.09(4) 2_565 11_565 ?
O2 O2 As 153.32(2) 7_455 11_565 ?
O2 O2 As 32.50(2) 7_454 11_565 ?
O2 O2 As 117.31(2) 9_565 11_565 ?
As O2 As 83.40(3) 9_565 11_565 ?
O1 O2 As 139.96(4) . 11_565 ?
O1 O2 As 87.636(17) 10 11_565 ?
As O2 As 122.04(4) 11_566 11_565 ?
 
_refine_diff_density_max    0.490
_refine_diff_density_min   -0.656
_refine_diff_density_rms    0.150

_shelxl_version_number 2013-4



