 
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
 'As4 Br N O6' 
_chemical_formula_weight          489.60

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'
 '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'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            191
_space_group_name_H-M_alt         'P 6/m m m'
_space_group_name_Hall            '-P 6 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'
 'x-y, x, z'
 '-y, x-y, z'
 '-x, -y, z'
 '-x+y, -x, z'
 'y, -x+y, z'
 '-y, -x, -z'
 'x-y, -y, -z'
 'x, x-y, -z'
 'y, x, -z'
 '-x+y, y, -z'
 '-x, -x+y, -z'
 '-x, -y, -z'
 '-x+y, -x, -z'
 'y, -x+y, -z'
 'x, y, -z'
 'x-y, x, -z'
 '-y, x-y, -z'
 'y, x, z'
 '-x+y, y, z'
 '-x, -x+y, z'
 '-y, -x, z'
 'x-y, -y, z'
 'x, x-y, z'
 
_cell_length_a                    5.271(3)
_cell_length_b                    5.271(3)
_cell_length_c                    9.157(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      220.3(3)
_cell_formula_units_Z             1
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     100
_cell_measurement_theta_min       2.224
_cell_measurement_theta_max       25.345
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.690          
_exptl_crystal_F_000              222
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     19.559
_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             1903
_diffrn_reflns_av_unetI/netI      0.0358
_diffrn_reflns_av_R_equivalents   0.0995
_diffrn_reflns_limit_h_min        -5
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          2.224
_diffrn_reflns_theta_max          25.345
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.983
_diffrn_measured_fraction_theta_full  0.991
_diffrn_reflns_Laue_measured_fraction_max    0.983
_diffrn_reflns_Laue_measured_fraction_full   0.991
_diffrn_reflns_point_group_measured_fraction_max   0.983
_diffrn_reflns_point_group_measured_fraction_full  0.991
_reflns_number_total              115
_reflns_number_gt                 96
_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)+(0.0598P)²] 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      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          115
_refine_ls_number_parameters      14
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0480
_refine_ls_R_factor_gt            0.0368
_refine_ls_wR_factor_ref          0.0947
_refine_ls_wR_factor_gt           0.0903
_refine_ls_goodness_of_fit_ref    1.160
_refine_ls_restrained_S_all       1.160
_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
As1 As 0.666667 0.333333 0.29688(17) 0.0171(6) Uani 1 6 d S T P . .
Br1 Br 0.000000 0.000000 0.500000 0.0337(10) Uani 1 24 d S T P . .
O1 O 0.500000 0.500000 0.1912(10) 0.020(2) Uani 1 4 d S T P . .
N1 N 0.000000 0.000000 0.000000 0.040(9) Uani 1 24 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
As1 O1 1.803(5) 3_655 ?
As1 O1 1.803(5) 2_655 ?
As1 O1 1.803(5) . ?
As1 Br1 3.5666(18) 1_655 ?
As1 Br1 3.5666(18) 1_665 ?
As1 Br1 3.5666(18) . ?
As1 N1 4.081(2) . ?
As1 N1 4.081(2) 1_655 ?
As1 N1 4.081(2) 1_665 ?
Br1 O1 3.866(7) 13_666 ?
Br1 O1 3.866(7) 1_445 ?
Br1 O1 3.866(7) 15_556 ?
Br1 O1 3.866(7) 3 ?
O1 N1 3.164(5) . ?
O1 N1 3.164(5) 1_665 ?
O1 N1 4.889(4) 1_655 ?
O1 N1 4.889(4) 1_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
O1 As1 O1 93.9(3) 3_655 2_655 ?
O1 As1 O1 93.9(3) 3_655 . ?
O1 As1 O1 93.9(3) 2_655 . ?
O1 As1 Br1 85.41(17) 3_655 1_655 ?
O1 As1 Br1 85.41(17) 2_655 1_655 ?
O1 As1 Br1 179.0(3) . 1_655 ?
O1 As1 Br1 179.0(3) 3_655 1_665 ?
O1 As1 Br1 85.41(17) 2_655 1_665 ?
O1 As1 Br1 85.41(17) . 1_665 ?
Br1 As1 Br1 95.28(4) 1_655 1_665 ?
O1 As1 Br1 85.41(17) 3_655 . ?
O1 As1 Br1 179.0(3) 2_655 . ?
O1 As1 Br1 85.41(17) . . ?
Br1 As1 Br1 95.28(4) 1_655 . ?
Br1 As1 Br1 95.28(4) 1_665 . ?
O1 As1 N1 47.76(13) 3_655 . ?
O1 As1 N1 105.8(3) 2_655 . ?
O1 As1 N1 47.76(13) . . ?
Br1 As1 N1 131.727(17) 1_655 . ?
Br1 As1 N1 131.728(17) 1_665 . ?
Br1 As1 N1 73.21(5) . . ?
O1 As1 N1 47.76(13) 3_655 1_655 ?
O1 As1 N1 47.76(13) 2_655 1_655 ?
O1 As1 N1 105.8(3) . 1_655 ?
Br1 As1 N1 73.21(5) 1_655 1_655 ?
Br1 As1 N1 131.727(16) 1_665 1_655 ?
Br1 As1 N1 131.727(17) . 1_655 ?
N1 As1 N1 80.46(4) . 1_655 ?
O1 As1 N1 105.8(3) 3_655 1_665 ?
O1 As1 N1 47.76(13) 2_655 1_665 ?
O1 As1 N1 47.76(13) . 1_665 ?
Br1 As1 N1 131.727(17) 1_655 1_665 ?
Br1 As1 N1 73.21(5) 1_665 1_665 ?
Br1 As1 N1 131.727(16) . 1_665 ?
N1 As1 N1 80.46(4) . 1_665 ?
N1 As1 N1 80.46(4) 1_655 1_665 ?
As1 Br1 As1 180.0 14_666 2_445 ?
As1 Br1 As1 50.506(18) 14_666 13_666 ?
As1 Br1 As1 129.494(18) 2_445 13_666 ?
As1 Br1 As1 129.494(18) 14_666 1_445 ?
As1 Br1 As1 50.506(18) 2_445 1_445 ?
As1 Br1 As1 180.0 13_666 1_445 ?
As1 Br1 As1 62.87(6) 14_666 . ?
As1 Br1 As1 117.13(6) 2_445 . ?
As1 Br1 As1 84.72(4) 13_666 . ?
As1 Br1 As1 95.28(4) 1_445 . ?
As1 Br1 As1 95.28(4) 14_666 14_556 ?
As1 Br1 As1 84.72(4) 2_445 14_556 ?
As1 Br1 As1 117.13(6) 13_666 14_556 ?
As1 Br1 As1 62.87(6) 1_445 14_556 ?
As1 Br1 As1 129.493(18) . 14_556 ?
As1 Br1 As1 117.13(6) 14_666 13_556 ?
As1 Br1 As1 62.87(6) 2_445 13_556 ?
As1 Br1 As1 95.28(4) 13_666 13_556 ?
As1 Br1 As1 84.72(4) 1_445 13_556 ?
As1 Br1 As1 180.0 . 13_556 ?
As1 Br1 As1 50.506(18) 14_556 13_556 ?
As1 Br1 As1 84.72(4) 14_666 2 ?
As1 Br1 As1 95.28(4) 2_445 2 ?
As1 Br1 As1 62.87(6) 13_666 2 ?
As1 Br1 As1 117.13(6) 1_445 2 ?
As1 Br1 As1 50.507(18) . 2 ?
As1 Br1 As1 180.0 14_556 2 ?
As1 Br1 As1 129.494(18) 13_556 2 ?
As1 Br1 As1 129.493(18) 14_666 1_455 ?
As1 Br1 As1 50.507(18) 2_445 1_455 ?
As1 Br1 As1 84.72(4) 13_666 1_455 ?
As1 Br1 As1 95.28(4) 1_445 1_455 ?
As1 Br1 As1 95.28(4) . 1_455 ?
As1 Br1 As1 129.493(18) 14_556 1_455 ?
As1 Br1 As1 84.72(4) 13_556 1_455 ?
As1 Br1 As1 50.507(18) 2 1_455 ?
As1 Br1 As1 95.28(4) 14_666 14_566 ?
As1 Br1 As1 84.72(4) 2_445 14_566 ?
As1 Br1 As1 50.507(18) 13_666 14_566 ?
As1 Br1 As1 129.493(18) 1_445 14_566 ?
As1 Br1 As1 129.493(18) . 14_566 ?
As1 Br1 As1 95.28(4) 14_556 14_566 ?
As1 Br1 As1 50.508(18) 13_556 14_566 ?
As1 Br1 As1 84.72(4) 2 14_566 ?
As1 Br1 As1 62.87(6) 1_455 14_566 ?
As1 Br1 As1 84.72(4) 14_666 2_545 ?
As1 Br1 As1 95.28(4) 2_445 2_545 ?
As1 Br1 As1 129.493(18) 13_666 2_545 ?
As1 Br1 As1 50.507(18) 1_445 2_545 ?
As1 Br1 As1 50.507(18) . 2_545 ?
As1 Br1 As1 84.72(4) 14_556 2_545 ?
As1 Br1 As1 129.492(18) 13_556 2_545 ?
As1 Br1 As1 95.28(4) 2 2_545 ?
As1 Br1 As1 117.13(6) 1_455 2_545 ?
As1 Br1 As1 180.0 14_566 2_545 ?
As1 Br1 As1 50.507(18) 14_666 13_656 ?
As1 Br1 As1 129.493(18) 2_445 13_656 ?
As1 Br1 As1 95.28(4) 13_666 13_656 ?
As1 Br1 As1 84.72(4) 1_445 13_656 ?
As1 Br1 As1 84.72(4) . 13_656 ?
As1 Br1 As1 50.507(18) 14_556 13_656 ?
As1 Br1 As1 95.28(4) 13_556 13_656 ?
As1 Br1 As1 129.493(18) 2 13_656 ?
As1 Br1 As1 180.0 1_455 13_656 ?
As1 Br1 As1 117.13(6) 14_566 13_656 ?
As1 Br1 As1 62.87(6) 2_545 13_656 ?
As1 Br1 O1 27.71(4) 14_666 13_666 ?
As1 Br1 O1 152.29(4) 2_445 13_666 ?
As1 Br1 O1 27.71(4) 13_666 13_666 ?
As1 Br1 O1 152.29(4) 1_445 13_666 ?
As1 Br1 O1 82.98(9) . 13_666 ?
As1 Br1 O1 97.02(9) 14_556 13_666 ?
As1 Br1 O1 97.02(9) 13_556 13_666 ?
As1 Br1 O1 82.98(9) 2 13_666 ?
As1 Br1 O1 112.43(4) 1_455 13_666 ?
As1 Br1 O1 67.57(4) 14_566 13_666 ?
As1 Br1 O1 112.43(4) 2_545 13_666 ?
As1 Br1 O1 67.57(4) 13_656 13_666 ?
As1 Br1 O1 152.29(4) 14_666 1_445 ?
As1 Br1 O1 27.71(4) 2_445 1_445 ?
As1 Br1 O1 152.29(4) 13_666 1_445 ?
As1 Br1 O1 27.71(4) 1_445 1_445 ?
As1 Br1 O1 97.02(9) . 1_445 ?
As1 Br1 O1 82.98(9) 14_556 1_445 ?
As1 Br1 O1 82.98(9) 13_556 1_445 ?
As1 Br1 O1 97.02(9) 2 1_445 ?
As1 Br1 O1 67.57(4) 1_455 1_445 ?
As1 Br1 O1 112.43(4) 14_566 1_445 ?
As1 Br1 O1 67.57(4) 2_545 1_445 ?
As1 Br1 O1 112.43(4) 13_656 1_445 ?
O1 Br1 O1 180.0 13_666 1_445 ?
As1 Br1 O1 27.71(4) 14_666 15_556 ?
As1 Br1 O1 152.29(4) 2_445 15_556 ?
As1 Br1 O1 67.57(4) 13_666 15_556 ?
As1 Br1 O1 112.43(4) 1_445 15_556 ?
As1 Br1 O1 82.98(9) . 15_556 ?
As1 Br1 O1 67.57(4) 14_556 15_556 ?
As1 Br1 O1 97.02(9) 13_556 15_556 ?
As1 Br1 O1 112.43(5) 2 15_556 ?
As1 Br1 O1 152.29(4) 1_455 15_556 ?
As1 Br1 O1 97.02(9) 14_566 15_556 ?
As1 Br1 O1 82.98(9) 2_545 15_556 ?
As1 Br1 O1 27.71(4) 13_656 15_556 ?
O1 Br1 O1 39.86(8) 13_666 15_556 ?
O1 Br1 O1 140.14(8) 1_445 15_556 ?
As1 Br1 O1 152.29(4) 14_666 3 ?
As1 Br1 O1 27.71(4) 2_445 3 ?
As1 Br1 O1 112.43(4) 13_666 3 ?
As1 Br1 O1 67.57(4) 1_445 3 ?
As1 Br1 O1 97.02(9) . 3 ?
As1 Br1 O1 112.43(4) 14_556 3 ?
As1 Br1 O1 82.98(9) 13_556 3 ?
As1 Br1 O1 67.57(4) 2 3 ?
As1 Br1 O1 27.71(4) 1_455 3 ?
As1 Br1 O1 82.98(9) 14_566 3 ?
As1 Br1 O1 97.02(9) 2_545 3 ?
As1 Br1 O1 152.29(4) 13_656 3 ?
O1 Br1 O1 140.14(8) 13_666 3 ?
O1 Br1 O1 39.86(7) 1_445 3 ?
O1 Br1 O1 180.0 15_556 3 ?
As1 O1 As1 115.1(5) 2 . ?
As1 O1 N1 107.28(7) 2 . ?
As1 O1 N1 107.28(7) . . ?
As1 O1 N1 107.28(7) 2 1_665 ?
As1 O1 N1 107.28(7) . 1_665 ?
N1 O1 N1 112.8(3) . 1_665 ?
As1 O1 Br1 66.9(2) 2 1_665 ?
As1 O1 Br1 66.9(2) . 1_665 ?
N1 O1 Br1 166.6(2) . 1_665 ?
N1 O1 Br1 80.61(7) 1_665 1_665 ?
As1 O1 Br1 66.9(2) 2 . ?
As1 O1 Br1 66.9(2) . . ?
N1 O1 Br1 80.61(7) . . ?
N1 O1 Br1 166.6(2) 1_665 . ?
Br1 O1 Br1 85.96(19) 1_665 . ?
As1 O1 N1 168.5(4) 2 1_655 ?
As1 O1 N1 53.45(16) . 1_655 ?
N1 O1 N1 78.57(10) . 1_655 ?
N1 O1 N1 78.57(10) 1_665 1_655 ?
Br1 O1 N1 105.18(5) 1_665 1_655 ?
Br1 O1 N1 105.18(5) . 1_655 ?
As1 O1 N1 53.45(16) 2 1_565 ?
As1 O1 N1 168.5(4) . 1_565 ?
N1 O1 N1 78.57(10) . 1_565 ?
N1 O1 N1 78.57(10) 1_665 1_565 ?
Br1 O1 N1 105.18(5) 1_665 1_565 ?
Br1 O1 N1 105.18(5) . 1_565 ?
N1 O1 N1 138.0(2) 1_655 1_565 ?
O1 N1 O1 180.0 . 13 ?
O1 N1 O1 130.77(9) . 15_455 ?
O1 N1 O1 49.23(9) 13 15_455 ?
O1 N1 O1 49.23(9) . 3_655 ?
O1 N1 O1 130.77(9) 13 3_655 ?
O1 N1 O1 180.0(3) 15_455 3_655 ?
O1 N1 O1 130.77(9) . 14 ?
O1 N1 O1 49.23(9) 13 14 ?
O1 N1 O1 92.34(19) 15_455 14 ?
O1 N1 O1 87.66(19) 3_655 14 ?
O1 N1 O1 49.23(9) . 2 ?
O1 N1 O1 130.77(9) 13 2 ?
O1 N1 O1 87.66(19) 15_455 2 ?
O1 N1 O1 92.34(19) 3_655 2 ?
O1 N1 O1 180.0(3) 14 2 ?
O1 N1 O1 67.2(3) . 13_665 ?
O1 N1 O1 112.8(3) 13 13_665 ?
O1 N1 O1 92.34(19) 15_455 13_665 ?
O1 N1 O1 87.66(19) 3_655 13_665 ?
O1 N1 O1 92.34(19) 14 13_665 ?
O1 N1 O1 87.66(19) 2 13_665 ?
O1 N1 O1 112.8(3) . 1_445 ?
O1 N1 O1 67.2(3) 13 1_445 ?
O1 N1 O1 87.66(19) 15_455 1_445 ?
O1 N1 O1 92.34(19) 3_655 1_445 ?
O1 N1 O1 87.66(19) 14 1_445 ?
O1 N1 O1 92.34(19) 2 1_445 ?
O1 N1 O1 180.0(3) 13_665 1_445 ?
O1 N1 O1 87.66(19) . 15 ?
O1 N1 O1 92.34(19) 13 15 ?
O1 N1 O1 112.8(3) 15_455 15 ?
O1 N1 O1 67.2(3) 3_655 15 ?
O1 N1 O1 49.23(9) 14 15 ?
O1 N1 O1 130.77(9) 2 15 ?
O1 N1 O1 49.23(9) 13_665 15 ?
O1 N1 O1 130.77(9) 1_445 15 ?
O1 N1 O1 92.34(19) . 3 ?
O1 N1 O1 87.66(19) 13 3 ?
O1 N1 O1 67.2(3) 15_455 3 ?
O1 N1 O1 112.8(3) 3_655 3 ?
O1 N1 O1 130.77(9) 14 3 ?
O1 N1 O1 49.23(9) 2 3 ?
O1 N1 O1 130.77(9) 13_665 3 ?
O1 N1 O1 49.23(9) 1_445 3 ?
O1 N1 O1 180.0(3) 15 3 ?
O1 N1 O1 87.66(19) . 14_565 ?
O1 N1 O1 92.34(19) 13 14_565 ?
O1 N1 O1 49.23(9) 15_455 14_565 ?
O1 N1 O1 130.77(9) 3_655 14_565 ?
O1 N1 O1 112.8(3) 14 14_565 ?
O1 N1 O1 67.2(3) 2 14_565 ?
O1 N1 O1 49.23(9) 13_665 14_565 ?
O1 N1 O1 130.77(9) 1_445 14_565 ?
O1 N1 O1 92.34(19) 15 14_565 ?
O1 N1 O1 87.66(19) 3 14_565 ?
O1 N1 O1 92.34(19) . 2_545 ?
O1 N1 O1 87.66(19) 13 2_545 ?
O1 N1 O1 130.77(9) 15_455 2_545 ?
O1 N1 O1 49.23(9) 3_655 2_545 ?
O1 N1 O1 67.2(3) 14 2_545 ?
O1 N1 O1 112.8(3) 2 2_545 ?
O1 N1 O1 130.77(9) 13_665 2_545 ?
O1 N1 O1 49.23(9) 1_445 2_545 ?
O1 N1 O1 87.66(19) 15 2_545 ?
O1 N1 O1 92.34(19) 3 2_545 ?
O1 N1 O1 180.0(3) 14_565 2_545 ?
O1 N1 As1 155.04(7) . 13 ?
O1 N1 As1 24.96(7) 13 13 ?
O1 N1 As1 24.96(7) 15_455 13 ?
O1 N1 As1 155.04(7) 3_655 13 ?
O1 N1 As1 68.37(9) 14 13 ?
O1 N1 As1 111.63(9) 2 13 ?
O1 N1 As1 99.75(13) 13_665 13 ?
O1 N1 As1 80.25(13) 1_445 13 ?
O1 N1 As1 99.75(13) 15 13 ?
O1 N1 As1 80.25(13) 3 13 ?
O1 N1 As1 68.37(9) 14_565 13 ?
O1 N1 As1 111.63(9) 2_545 13 ?
O1 N1 As1 24.96(7) . 2 ?
O1 N1 As1 155.04(7) 13 2 ?
O1 N1 As1 111.63(9) 15_455 2 ?
O1 N1 As1 68.37(9) 3_655 2 ?
O1 N1 As1 155.04(7) 14 2 ?
O1 N1 As1 24.96(7) 2 2 ?
O1 N1 As1 80.25(13) 13_665 2 ?
O1 N1 As1 99.75(13) 1_445 2 ?
O1 N1 As1 111.63(9) 15 2 ?
O1 N1 As1 68.37(9) 3 2 ?
O1 N1 As1 80.25(13) 14_565 2 ?
O1 N1 As1 99.75(13) 2_545 2 ?
As1 N1 As1 136.21(2) 13 2 ?
O1 N1 As1 155.04(7) . 14 ?
O1 N1 As1 24.96(7) 13 14 ?
O1 N1 As1 68.37(9) 15_455 14 ?
O1 N1 As1 111.63(9) 3_655 14 ?
O1 N1 As1 24.96(7) 14 14 ?
O1 N1 As1 155.04(7) 2 14 ?
O1 N1 As1 99.75(13) 13_665 14 ?
O1 N1 As1 80.25(13) 1_445 14 ?
O1 N1 As1 68.37(9) 15 14 ?
O1 N1 As1 111.63(9) 3 14 ?
O1 N1 As1 99.75(13) 14_565 14 ?
O1 N1 As1 80.25(13) 2_545 14 ?
As1 N1 As1 43.79(2) 13 14 ?
As1 N1 As1 180.00(3) 2 14 ?
O1 N1 As1 99.75(13) . 2_445 ?
O1 N1 As1 80.25(13) 13 2_445 ?
O1 N1 As1 80.25(13) 15_455 2_445 ?
O1 N1 As1 99.75(13) 3_655 2_445 ?
O1 N1 As1 111.63(9) 14 2_445 ?
O1 N1 As1 68.37(9) 2 2_445 ?
O1 N1 As1 155.04(7) 13_665 2_445 ?
O1 N1 As1 24.96(7) 1_445 2_445 ?
O1 N1 As1 155.04(7) 15 2_445 ?
O1 N1 As1 24.96(7) 3 2_445 ?
O1 N1 As1 111.63(9) 14_565 2_445 ?
O1 N1 As1 68.37(9) 2_545 2_445 ?
As1 N1 As1 83.55(6) 13 2_445 ?
As1 N1 As1 80.46(4) 2 2_445 ?
As1 N1 As1 99.54(4) 14 2_445 ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O1 As1 O1 As1 132.9(2) 3_655 . . 2 ?
O1 As1 O1 As1 -132.9(2) 2_655 . . 2 ?
Br1 As1 O1 As1 -47.84(3) 1_665 . . 2 ?
Br1 As1 O1 As1 47.84(3) . . . 2 ?
N1 As1 O1 As1 119.3(2) . . . 2 ?
N1 As1 O1 As1 180.000(1) 1_655 . . 2 ?
N1 As1 O1 As1 -119.3(2) 1_665 . . 2 ?
O1 As1 O1 N1 13.7(4) 3_655 . . . ?
O1 As1 O1 N1 107.82(4) 2_655 . . . ?
Br1 As1 O1 N1 -167.1(2) 1_665 . . . ?
Br1 As1 O1 N1 -71.42(19) . . . . ?
N1 As1 O1 N1 60.7(2) 1_655 . . . ?
N1 As1 O1 N1 121.5(4) 1_665 . . . ?
O1 As1 O1 N1 -107.82(4) 3_655 . . 1_665 ?
O1 As1 O1 N1 -13.7(4) 2_655 . . 1_665 ?
Br1 As1 O1 N1 71.42(19) 1_665 . . 1_665 ?
Br1 As1 O1 N1 167.1(2) . . . 1_665 ?
N1 As1 O1 N1 -121.5(4) . . . 1_665 ?
N1 As1 O1 N1 -60.7(2) 1_655 . . 1_665 ?
O1 As1 O1 Br1 -179.24(19) 3_655 . . 1_665 ?
O1 As1 O1 Br1 -85.1(2) 2_655 . . 1_665 ?
Br1 As1 O1 Br1 95.69(5) . . . 1_665 ?
N1 As1 O1 Br1 167.1(2) . . . 1_665 ?
N1 As1 O1 Br1 -132.16(3) 1_655 . . 1_665 ?
N1 As1 O1 Br1 -71.42(19) 1_665 . . 1_665 ?
O1 As1 O1 Br1 85.1(2) 3_655 . . . ?
O1 As1 O1 Br1 179.24(19) 2_655 . . . ?
Br1 As1 O1 Br1 -95.69(5) 1_665 . . . ?
N1 As1 O1 Br1 71.42(19) . . . . ?
N1 As1 O1 Br1 132.16(3) 1_655 . . . ?
N1 As1 O1 Br1 -167.1(2) 1_665 . . . ?
O1 As1 O1 N1 -47.1(2) 3_655 . . 1_655 ?
O1 As1 O1 N1 47.1(2) 2_655 . . 1_655 ?
Br1 As1 O1 N1 132.16(3) 1_665 . . 1_655 ?
Br1 As1 O1 N1 -132.16(3) . . . 1_655 ?
N1 As1 O1 N1 -60.7(2) . . . 1_655 ?
N1 As1 O1 N1 60.7(2) 1_665 . . 1_655 ?
O1 As1 O1 N1 132.9(2) 3_655 . . 1_565 ?
O1 As1 O1 N1 -132.9(2) 2_655 . . 1_565 ?
Br1 As1 O1 N1 -47.84(3) 1_665 . . 1_565 ?
Br1 As1 O1 N1 47.84(3) . . . 1_565 ?
N1 As1 O1 N1 119.3(2) . . . 1_565 ?
N1 As1 O1 N1 180.000(3) 1_655 . . 1_565 ?
N1 As1 O1 N1 -119.3(2) 1_665 . . 1_565 ?
 
_refine_diff_density_max    1.138
_refine_diff_density_min   -0.661
_refine_diff_density_rms    0.217



