#===============================================================================
data_global
#===============================================================================

_audit_creation_date              'January 23, 2015'
_audit_creation_method            'manual editing of .cif file'
_audit_update_record
;
;
#===============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_phone        '(780) 492-5592'
_publ_contact_author_fax          '(780) 492-8231'
_publ_contact_author_email        arthur.mar@ualberta.ca

_publ_requested_journal           'Dalton Trans.'
_publ_requested_category          ?
_publ_requested_coeditor_name     ?

_publ_contact_letter
; ?
;
#===============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
;
Neodymium zinc arsenide (5.4/4/8)
;
_publ_section_title_footnote
.

loop_
        _publ_author_name
        _publ_author_footnote
        _publ_author_address
'Lin, Xinsong'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
'Tabassum, Danisa'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
'Mar, Arthur'
; ?
;
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
#===============================================================================

# TEXT

_publ_section_abstract
; ?
; 
_publ_section_comment
; ?
; 
_publ_section_exptl_prep
; ?
; 
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
; 
_publ_section_figure_captions
; ?
; 
_publ_section_acknowledgments
; ?
; 

#=============================================================================== 
 
data_Nd6-xZn4As8
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic         'neodymium zinc arsenide (5.4/4/8)'
_chemical_name_common             'neodymium zinc arsenide (5.4/4/8)'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'As8 Nd5.43 Zn4' 
_chemical_formula_structural      'Nd5.43 Zn4 As8' 
_chemical_formula_weight          1644.54

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Zn'  'Zn'   0.2839   1.4301
 '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'
 'Nd'  'Nd'  -0.1943   3.0179
 '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-y, -y, -z'
 '-x, -x+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-y+2/3, -y+1/3, -z+1/3'
 '-x+2/3, -x+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-y+1/3, -y+2/3, -z+2/3'
 '-x+1/3, -x+y+2/3, -z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-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+y+2/3, y+1/3, z+1/3'
 'x+2/3, x-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+y+1/3, y+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'
 
_cell_length_a                    4.2038(11)
_cell_length_b                    4.2038(11)
_cell_length_c                    82.97(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1269.8(7)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     1282 
_cell_measurement_theta_min       5.16 
_cell_measurement_theta_max       32.16 
 
_exptl_crystal_description        irregular 
_exptl_crystal_colour             black 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured'              
_exptl_crystal_density_diffrn     6.452          
_exptl_crystal_F_000              2130
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.049
_exptl_crystal_size_mid           0.035
_exptl_crystal_size_min           0.029
_exptl_absorpt_coefficient_mu     37.376
_shelx_estimated_absorpt_T_min    0.262
_shelx_estimated_absorpt_T_max    0.410
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.2840 
_exptl_absorpt_correction_T_max   0.4106 
_exptl_absorpt_process_details    'Bruker SHELXTL (Sheldrick, 2013)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'Bruker PLATFORM/SMART APEX II CCD' 
_diffrn_measurement_method        'ω and φ scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             5860
_diffrn_reflns_av_unetI/netI      0.0338
_diffrn_reflns_av_R_equivalents   0.0658
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -123
_diffrn_reflns_limit_l_max        124
_diffrn_reflns_theta_min          1.473
_diffrn_reflns_theta_max          33.115
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              741
_reflns_number_gt                 530
_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        'Bruker APEX 2 (Bruker, 2008)'
_computing_cell_refinement        'Bruker SAINT 7.68A (Bruker, 2009)' 
_computing_data_reduction         'Bruker SAINT 7.68A'
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement   'Bruker SHELXTL'
_computing_molecular_graphics     'ATOMS 5.1 (Dowty, 1999)' 
_computing_publication_material   'Bruker SHELXTL'
 
_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)+(0.0438P)²+14.2857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00022(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          741
_refine_ls_number_parameters      33
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0659
_refine_ls_R_factor_gt            0.0395
_refine_ls_wR_factor_ref          0.0935
_refine_ls_wR_factor_gt           0.0848
_refine_ls_goodness_of_fit_ref    1.077
_refine_ls_restrained_S_all       1.077
_refine_ls_shift/su_max           0.002
_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
Nd1 Nd 0.0000 0.0000 0.29167(2) 0.00716(19) Uani 1 6 d S T P . .
Nd2 Nd 0.0000 0.0000 0.41684(2) 0.0084(2) Uani 1 6 d S T P . .
Nd3 Nd 0.0000 0.0000 0.5000 0.0088(7) Uani 0.429(5) 12 d S T . . .
Nd4 Nd 0.0000 0.0000 0.0000 0.0069(2) Uani 1 12 d S T P . .
Zn1 Zn 0.0000 0.0000 0.11573(2) 0.0182(5) Uani 1 6 d S T P . .
Zn2A Zn 0.0000 0.0000 0.19440(4) 0.0268(7) Uani 0.848(5) 6 d S T P . .
Zn2B Zn 0.0000 0.0000 0.1799(2) 0.0268(7) Uani 0.152(5) 6 d S T P . .
As1 As 0.0000 0.0000 0.06309(2) 0.0071(3) Uani 1 6 d S T P . .
As2 As 0.0000 0.0000 0.14598(2) 0.0121(3) Uani 1 6 d S T P . .
As3 As 0.0000 0.0000 0.22807(2) 0.0092(3) Uani 1 6 d S T P . .
As4 As 0.0000 0.0000 0.35437(2) 0.0072(3) Uani 1 6 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
Nd1 As4 2.9702(11) 31 ?
Nd1 As4 2.9702(11) 31_445 ?
Nd1 As4 2.9702(11) 31_545 ?
Nd1 As1 3.0085(11) 25_445 ?
Nd1 As1 3.0085(11) 25 ?
Nd1 As1 3.0085(11) 25_455 ?
Nd2 As1 2.9596(11) 7_445 ?
Nd2 As1 2.9596(11) 7 ?
Nd2 As1 2.9596(11) 7_455 ?
Nd2 As3 3.0247(11) 31 ?
Nd2 As3 3.0247(11) 31_445 ?
Nd2 As3 3.0247(11) 31_545 ?
Nd2 Zn1 3.6109(17) 7 ?
Nd2 Zn1 3.6109(17) 7_445 ?
Nd2 Zn1 3.6109(17) 7_455 ?
Nd3 Zn2B 2.665(7) 31_445 ?
Nd3 Zn2B 2.665(7) 7 ?
Nd3 Zn2B 2.665(7) 31 ?
Nd3 Zn2B 2.665(7) 7_445 ?
Nd3 Zn2B 2.665(7) 31_545 ?
Nd3 Zn2B 2.665(7) 7_455 ?
Nd3 As2 2.9729(11) 31 ?
Nd3 As2 2.9729(11) 7_445 ?
Nd3 As2 2.9728(11) 31_445 ?
Nd3 As2 2.9728(11) 7 ?
Nd3 As2 2.9729(11) 31_545 ?
Nd3 As2 2.9729(11) 7_455 ?
Nd4 As4 2.9890(10) 25_445 ?
Nd4 As4 2.9890(10) 13_554 ?
Nd4 As4 2.9890(10) 25 ?
Nd4 As4 2.9890(10) 13_444 ?
Nd4 As4 2.9890(10) 13_544 ?
Nd4 As4 2.9890(10) 25_455 ?
Zn1 As2 2.510(3) . ?
Zn1 As3 2.5775(10) 25_445 ?
Zn1 As3 2.5775(11) 25 ?
Zn1 As3 2.5776(10) 25_455 ?
Zn1 Zn2A 3.098(2) 25 ?
Zn1 Zn2A 3.098(2) 25_445 ?
Zn1 Zn2A 3.098(2) 25_455 ?
Zn1 Nd2 3.6106(17) 13_444 ?
Zn1 Nd2 3.6106(17) 13_554 ?
Zn1 Nd2 3.6107(17) 13_544 ?
Zn2A Zn2B 1.200(17) . ?
Zn2A As2 2.4963(10) 25_445 ?
Zn2A As2 2.4963(10) 25 ?
Zn2A As2 2.4963(10) 25_455 ?
Zn2A As3 2.793(3) . ?
Zn2A Zn1 3.098(2) 25 ?
Zn2A Zn1 3.098(2) 25_445 ?
Zn2A Zn1 3.098(2) 25_455 ?
Zn2A Nd3 3.345(2) 13_444 ?
Zn2A Nd3 3.345(2) 13_554 ?
Zn2A Nd3 3.345(2) 13_544 ?
Zn2B As2 2.504(4) 25 ?
Zn2B As2 2.504(4) 25_445 ?
Zn2B As2 2.504(4) 25_455 ?
Zn2B Nd3 2.665(7) 13_444 ?
Zn2B Nd3 2.665(7) 13_554 ?
Zn2B Nd3 2.665(7) 13_544 ?
Zn2B As2 2.818(17) . ?
As1 Nd2 2.9599(11) 13_554 ?
As1 Nd2 2.9599(11) 13_444 ?
As1 Nd2 2.9599(11) 13_544 ?
As1 Nd1 3.0082(11) 25_445 ?
As1 Nd1 3.0082(11) 25 ?
As1 Nd1 3.0082(11) 25_455 ?
As2 Zn2A 2.4963(10) 25_445 ?
As2 Zn2A 2.4963(10) 25 ?
As2 Zn2A 2.4963(10) 25_455 ?
As2 Zn2B 2.504(4) 25 ?
As2 Zn2B 2.504(4) 25_445 ?
As2 Zn2B 2.504(4) 25_455 ?
As2 Nd3 2.9727(11) 13_554 ?
As2 Nd3 2.9727(11) 13_444 ?
As2 Nd3 2.9727(11) 13_544 ?
As3 Zn1 2.5776(10) 25_445 ?
As3 Zn1 2.5776(11) 25 ?
As3 Zn1 2.5776(10) 25_455 ?
As3 Nd2 3.0244(11) 31 ?
As3 Nd2 3.0244(11) 31_445 ?
As3 Nd2 3.0244(11) 31_545 ?
As4 Nd1 2.9702(11) 31 ?
As4 Nd1 2.9702(11) 31_445 ?
As4 Nd1 2.9702(11) 31_545 ?
As4 Nd4 2.9892(10) 7_445 ?
As4 Nd4 2.9892(10) 7 ?
As4 Nd4 2.9892(10) 7_455 ?
 
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
As4 Nd1 As4 90.09(4) 31 31_445 ?
As4 Nd1 As4 90.09(4) 31 31_545 ?
As4 Nd1 As4 90.09(4) 31_445 31_545 ?
As4 Nd1 As1 178.98(4) 31 25_445 ?
As4 Nd1 As1 90.63(3) 31_445 25_445 ?
As4 Nd1 As1 90.63(3) 31_545 25_445 ?
As4 Nd1 As1 90.63(3) 31 25 ?
As4 Nd1 As1 178.98(4) 31_445 25 ?
As4 Nd1 As1 90.63(3) 31_545 25 ?
As1 Nd1 As1 88.64(4) 25_445 25 ?
As4 Nd1 As1 90.63(3) 31 25_455 ?
As4 Nd1 As1 90.63(3) 31_445 25_455 ?
As4 Nd1 As1 178.98(4) 31_545 25_455 ?
As1 Nd1 As1 88.64(4) 25_445 25_455 ?
As1 Nd1 As1 88.64(4) 25 25_455 ?
As1 Nd2 As1 90.50(4) 7_445 7 ?
As1 Nd2 As1 90.50(4) 7_445 7_455 ?
As1 Nd2 As1 90.50(4) 7 7_455 ?
As1 Nd2 As3 178.27(4) 7_445 31 ?
As1 Nd2 As3 90.72(3) 7 31 ?
As1 Nd2 As3 90.72(3) 7_455 31 ?
As1 Nd2 As3 90.72(3) 7_445 31_445 ?
As1 Nd2 As3 178.27(4) 7 31_445 ?
As1 Nd2 As3 90.72(3) 7_455 31_445 ?
As3 Nd2 As3 88.04(4) 31 31_445 ?
As1 Nd2 As3 90.72(3) 7_445 31_545 ?
As1 Nd2 As3 90.72(3) 7 31_545 ?
As1 Nd2 As3 178.27(4) 7_455 31_545 ?
As3 Nd2 As3 88.04(4) 31 31_545 ?
As3 Nd2 As3 88.04(4) 31_445 31_545 ?
As1 Nd2 Zn1 134.374(16) 7_445 7 ?
As1 Nd2 Zn1 82.68(4) 7 7 ?
As1 Nd2 Zn1 134.373(16) 7_455 7 ?
As3 Nd2 Zn1 44.640(16) 31 7 ?
As3 Nd2 Zn1 95.59(4) 31_445 7 ?
As3 Nd2 Zn1 44.641(16) 31_545 7 ?
As1 Nd2 Zn1 82.68(4) 7_445 7_445 ?
As1 Nd2 Zn1 134.374(16) 7 7_445 ?
As1 Nd2 Zn1 134.373(16) 7_455 7_445 ?
As3 Nd2 Zn1 95.59(4) 31 7_445 ?
As3 Nd2 Zn1 44.640(16) 31_445 7_445 ?
As3 Nd2 Zn1 44.641(16) 31_545 7_445 ?
Zn1 Nd2 Zn1 71.20(4) 7 7_445 ?
As1 Nd2 Zn1 134.373(16) 7_445 7_455 ?
As1 Nd2 Zn1 134.373(16) 7 7_455 ?
As1 Nd2 Zn1 82.68(4) 7_455 7_455 ?
As3 Nd2 Zn1 44.641(16) 31 7_455 ?
As3 Nd2 Zn1 44.641(16) 31_445 7_455 ?
As3 Nd2 Zn1 95.60(4) 31_545 7_455 ?
Zn1 Nd2 Zn1 71.20(4) 7 7_455 ?
Zn1 Nd2 Zn1 71.20(4) 7_445 7_455 ?
Zn2B Nd3 Zn2B 180.0(7) 31_445 7 ?
Zn2B Nd3 Zn2B 104.1(4) 31_445 31 ?
Zn2B Nd3 Zn2B 75.9(4) 7 31 ?
Zn2B Nd3 Zn2B 75.9(4) 31_445 7_445 ?
Zn2B Nd3 Zn2B 104.1(4) 7 7_445 ?
Zn2B Nd3 Zn2B 180.0(7) 31 7_445 ?
Zn2B Nd3 Zn2B 104.1(4) 31_445 31_545 ?
Zn2B Nd3 Zn2B 75.9(4) 7 31_545 ?
Zn2B Nd3 Zn2B 104.1(4) 31 31_545 ?
Zn2B Nd3 Zn2B 75.9(4) 7_445 31_545 ?
Zn2B Nd3 Zn2B 75.9(4) 31_445 7_455 ?
Zn2B Nd3 Zn2B 104.1(4) 7 7_455 ?
Zn2B Nd3 Zn2B 75.9(4) 31 7_455 ?
Zn2B Nd3 Zn2B 104.1(4) 7_445 7_455 ?
Zn2B Nd3 Zn2B 180.0(7) 31_545 7_455 ?
Zn2B Nd3 As2 127.62(15) 31_445 31 ?
Zn2B Nd3 As2 52.38(15) 7 31 ?
Zn2B Nd3 As2 59.7(3) 31 31 ?
Zn2B Nd3 As2 120.3(3) 7_445 31 ?
Zn2B Nd3 As2 127.62(15) 31_545 31 ?
Zn2B Nd3 As2 52.38(15) 7_455 31 ?
Zn2B Nd3 As2 52.38(15) 31_445 7_445 ?
Zn2B Nd3 As2 127.62(15) 7 7_445 ?
Zn2B Nd3 As2 120.3(3) 31 7_445 ?
Zn2B Nd3 As2 59.7(3) 7_445 7_445 ?
Zn2B Nd3 As2 52.38(15) 31_545 7_445 ?
Zn2B Nd3 As2 127.62(15) 7_455 7_445 ?
As2 Nd3 As2 180.0 31 7_445 ?
Zn2B Nd3 As2 59.7(3) 31_445 31_445 ?
Zn2B Nd3 As2 120.3(3) 7 31_445 ?
Zn2B Nd3 As2 127.62(15) 31 31_445 ?
Zn2B Nd3 As2 52.38(15) 7_445 31_445 ?
Zn2B Nd3 As2 127.62(15) 31_545 31_445 ?
Zn2B Nd3 As2 52.38(15) 7_455 31_445 ?
As2 Nd3 As2 89.99(4) 31 31_445 ?
As2 Nd3 As2 90.01(4) 7_445 31_445 ?
Zn2B Nd3 As2 120.3(3) 31_445 7 ?
Zn2B Nd3 As2 59.7(3) 7 7 ?
Zn2B Nd3 As2 52.38(15) 31 7 ?
Zn2B Nd3 As2 127.62(15) 7_445 7 ?
Zn2B Nd3 As2 52.38(15) 31_545 7 ?
Zn2B Nd3 As2 127.62(15) 7_455 7 ?
As2 Nd3 As2 90.01(4) 31 7 ?
As2 Nd3 As2 89.99(4) 7_445 7 ?
As2 Nd3 As2 180.00(5) 31_445 7 ?
Zn2B Nd3 As2 127.62(15) 31_445 31_545 ?
Zn2B Nd3 As2 52.38(15) 7 31_545 ?
Zn2B Nd3 As2 127.62(15) 31 31_545 ?
Zn2B Nd3 As2 52.38(15) 7_445 31_545 ?
Zn2B Nd3 As2 59.7(3) 31_545 31_545 ?
Zn2B Nd3 As2 120.3(3) 7_455 31_545 ?
As2 Nd3 As2 89.99(4) 31 31_545 ?
As2 Nd3 As2 90.01(4) 7_445 31_545 ?
As2 Nd3 As2 89.99(4) 31_445 31_545 ?
As2 Nd3 As2 90.01(4) 7 31_545 ?
Zn2B Nd3 As2 52.38(15) 31_445 7_455 ?
Zn2B Nd3 As2 127.62(15) 7 7_455 ?
Zn2B Nd3 As2 52.38(15) 31 7_455 ?
Zn2B Nd3 As2 127.62(15) 7_445 7_455 ?
Zn2B Nd3 As2 120.3(3) 31_545 7_455 ?
Zn2B Nd3 As2 59.7(3) 7_455 7_455 ?
As2 Nd3 As2 90.01(4) 31 7_455 ?
As2 Nd3 As2 89.99(4) 7_445 7_455 ?
As2 Nd3 As2 90.01(4) 31_445 7_455 ?
As2 Nd3 As2 89.99(4) 7 7_455 ?
As2 Nd3 As2 180.00(5) 31_545 7_455 ?
As4 Nd4 As4 180.00(4) 25_445 13_554 ?
As4 Nd4 As4 89.37(3) 25_445 25 ?
As4 Nd4 As4 90.63(3) 13_554 25 ?
As4 Nd4 As4 90.63(3) 25_445 13_444 ?
As4 Nd4 As4 89.37(3) 13_554 13_444 ?
As4 Nd4 As4 180.00(4) 25 13_444 ?
As4 Nd4 As4 90.63(3) 25_445 13_544 ?
As4 Nd4 As4 89.37(3) 13_554 13_544 ?
As4 Nd4 As4 90.63(3) 25 13_544 ?
As4 Nd4 As4 89.37(3) 13_444 13_544 ?
As4 Nd4 As4 89.37(3) 25_445 25_455 ?
As4 Nd4 As4 90.63(3) 13_554 25_455 ?
As4 Nd4 As4 89.37(3) 25 25_455 ?
As4 Nd4 As4 90.63(3) 13_444 25_455 ?
As4 Nd4 As4 180.00(4) 13_544 25_455 ?
As2 Zn1 As3 109.67(5) . 25_445 ?
As2 Zn1 As3 109.67(5) . 25 ?
As3 Zn1 As3 109.27(5) 25_445 25 ?
As2 Zn1 As3 109.67(5) . 25_455 ?
As3 Zn1 As3 109.27(5) 25_445 25_455 ?
As3 Zn1 As3 109.27(5) 25 25_455 ?
As2 Zn1 Zn2A 51.57(5) . 25 ?
As3 Zn1 Zn2A 125.32(3) 25_445 25 ?
As3 Zn1 Zn2A 58.10(6) 25 25 ?
As3 Zn1 Zn2A 125.32(3) 25_455 25 ?
As2 Zn1 Zn2A 51.57(5) . 25_445 ?
As3 Zn1 Zn2A 58.10(6) 25_445 25_445 ?
As3 Zn1 Zn2A 125.32(3) 25 25_445 ?
As3 Zn1 Zn2A 125.32(3) 25_455 25_445 ?
Zn2A Zn1 Zn2A 85.44(8) 25 25_445 ?
As2 Zn1 Zn2A 51.57(5) . 25_455 ?
As3 Zn1 Zn2A 125.32(3) 25_445 25_455 ?
As3 Zn1 Zn2A 125.32(3) 25 25_455 ?
As3 Zn1 Zn2A 58.10(6) 25_455 25_455 ?
Zn2A Zn1 Zn2A 85.44(8) 25 25_455 ?
Zn2A Zn1 Zn2A 85.44(8) 25_445 25_455 ?
As2 Zn1 Nd2 137.76(2) . 13_444 ?
As3 Zn1 Nd2 55.55(4) 25_445 13_444 ?
As3 Zn1 Nd2 112.56(7) 25 13_444 ?
As3 Zn1 Nd2 55.55(4) 25_455 13_444 ?
Zn2A Zn1 Nd2 170.67(7) 25 13_444 ?
Zn2A Zn1 Nd2 101.35(4) 25_445 13_444 ?
Zn2A Zn1 Nd2 101.36(4) 25_455 13_444 ?
As2 Zn1 Nd2 137.76(2) . 13_554 ?
As3 Zn1 Nd2 112.56(7) 25_445 13_554 ?
As3 Zn1 Nd2 55.55(4) 25 13_554 ?
As3 Zn1 Nd2 55.55(4) 25_455 13_554 ?
Zn2A Zn1 Nd2 101.35(4) 25 13_554 ?
Zn2A Zn1 Nd2 170.67(7) 25_445 13_554 ?
Zn2A Zn1 Nd2 101.36(4) 25_455 13_554 ?
Nd2 Zn1 Nd2 71.20(4) 13_444 13_554 ?
As2 Zn1 Nd2 137.76(2) . 13_544 ?
As3 Zn1 Nd2 55.55(4) 25_445 13_544 ?
As3 Zn1 Nd2 55.55(4) 25 13_544 ?
As3 Zn1 Nd2 112.56(7) 25_455 13_544 ?
Zn2A Zn1 Nd2 101.36(4) 25 13_544 ?
Zn2A Zn1 Nd2 101.36(4) 25_445 13_544 ?
Zn2A Zn1 Nd2 170.67(7) 25_455 13_544 ?
Nd2 Zn1 Nd2 71.20(4) 13_444 13_544 ?
Nd2 Zn1 Nd2 71.20(4) 13_554 13_544 ?
Zn2B Zn2A As2 76.47(8) . 25_445 ?
Zn2B Zn2A As2 76.47(8) . 25 ?
As2 Zn2A As2 114.70(6) 25_445 25 ?
Zn2B Zn2A As2 76.47(8) . 25_455 ?
As2 Zn2A As2 114.70(6) 25_445 25_455 ?
As2 Zn2A As2 114.70(6) 25 25_455 ?
Zn2B Zn2A As3 180.0 . . ?
As2 Zn2A As3 103.53(8) 25_445 . ?
As2 Zn2A As3 103.53(8) 25 . ?
As2 Zn2A As3 103.53(8) 25_455 . ?
Zn2B Zn2A Zn1 128.43(5) . 25 ?
As2 Zn2A Zn1 121.75(5) 25_445 25 ?
As2 Zn2A Zn1 51.95(5) 25 25 ?
As2 Zn2A Zn1 121.75(5) 25_455 25 ?
As3 Zn2A Zn1 51.57(5) . 25 ?
Zn2B Zn2A Zn1 128.43(5) . 25_445 ?
As2 Zn2A Zn1 51.95(5) 25_445 25_445 ?
As2 Zn2A Zn1 121.75(5) 25 25_445 ?
As2 Zn2A Zn1 121.75(5) 25_455 25_445 ?
As3 Zn2A Zn1 51.57(5) . 25_445 ?
Zn1 Zn2A Zn1 85.45(8) 25 25_445 ?
Zn2B Zn2A Zn1 128.43(5) . 25_455 ?
As2 Zn2A Zn1 121.75(5) 25_445 25_455 ?
As2 Zn2A Zn1 121.75(5) 25 25_455 ?
As2 Zn2A Zn1 51.95(5) 25_455 25_455 ?
As3 Zn2A Zn1 51.57(5) . 25_455 ?
Zn1 Zn2A Zn1 85.45(8) 25 25_455 ?
Zn1 Zn2A Zn1 85.45(8) 25_445 25_455 ?
Zn2B Zn2A Nd3 46.52(4) . 13_444 ?
As2 Zn2A Nd3 59.09(5) 25_445 13_444 ?
As2 Zn2A Nd3 123.00(11) 25 13_444 ?
As2 Zn2A Nd3 59.09(5) 25_455 13_444 ?
As3 Zn2A Nd3 133.48(4) . 13_444 ?
Zn1 Zn2A Nd3 174.95(9) 25 13_444 ?
Zn1 Zn2A Nd3 98.24(3) 25_445 13_444 ?
Zn1 Zn2A Nd3 98.24(3) 25_455 13_444 ?
Zn2B Zn2A Nd3 46.52(4) . 13_554 ?
As2 Zn2A Nd3 123.00(11) 25_445 13_554 ?
As2 Zn2A Nd3 59.09(5) 25 13_554 ?
As2 Zn2A Nd3 59.09(5) 25_455 13_554 ?
As3 Zn2A Nd3 133.48(4) . 13_554 ?
Zn1 Zn2A Nd3 98.24(3) 25 13_554 ?
Zn1 Zn2A Nd3 174.95(9) 25_445 13_554 ?
Zn1 Zn2A Nd3 98.24(3) 25_455 13_554 ?
Nd3 Zn2A Nd3 77.87(6) 13_444 13_554 ?
Zn2B Zn2A Nd3 46.52(4) . 13_544 ?
As2 Zn2A Nd3 59.09(5) 25_445 13_544 ?
As2 Zn2A Nd3 59.09(5) 25 13_544 ?
As2 Zn2A Nd3 123.00(11) 25_455 13_544 ?
As3 Zn2A Nd3 133.48(4) . 13_544 ?
Zn1 Zn2A Nd3 98.24(3) 25 13_544 ?
Zn1 Zn2A Nd3 98.24(3) 25_445 13_544 ?
Zn1 Zn2A Nd3 174.95(9) 25_455 13_544 ?
Nd3 Zn2A Nd3 77.87(6) 13_444 13_544 ?
Nd3 Zn2A Nd3 77.87(6) 13_554 13_544 ?
Zn2A Zn2B As2 75.8(4) . 25 ?
Zn2A Zn2B As2 75.8(4) . 25_445 ?
As2 Zn2B As2 114.2(3) 25 25_445 ?
Zn2A Zn2B As2 75.8(4) . 25_455 ?
As2 Zn2B As2 114.2(3) 25 25_455 ?
As2 Zn2B As2 114.2(3) 25_445 25_455 ?
Zn2A Zn2B Nd3 114.4(3) . 13_444 ?
As2 Zn2B Nd3 169.8(7) 25 13_444 ?
As2 Zn2B Nd3 70.14(6) 25_445 13_444 ?
As2 Zn2B Nd3 70.14(6) 25_455 13_444 ?
Zn2A Zn2B Nd3 114.4(3) . 13_554 ?
As2 Zn2B Nd3 70.14(6) 25 13_554 ?
As2 Zn2B Nd3 169.8(7) 25_445 13_554 ?
As2 Zn2B Nd3 70.14(6) 25_455 13_554 ?
Nd3 Zn2B Nd3 104.1(4) 13_444 13_554 ?
Zn2A Zn2B Nd3 114.4(3) . 13_544 ?
As2 Zn2B Nd3 70.14(6) 25 13_544 ?
As2 Zn2B Nd3 70.14(6) 25_445 13_544 ?
As2 Zn2B Nd3 169.8(7) 25_455 13_544 ?
Nd3 Zn2B Nd3 104.1(4) 13_444 13_544 ?
Nd3 Zn2B Nd3 104.1(4) 13_554 13_544 ?
Zn2A Zn2B As2 180.0 . . ?
As2 Zn2B As2 104.2(4) 25 . ?
As2 Zn2B As2 104.2(4) 25_445 . ?
As2 Zn2B As2 104.2(4) 25_455 . ?
Nd3 Zn2B As2 65.6(3) 13_444 . ?
Nd3 Zn2B As2 65.6(3) 13_554 . ?
Nd3 Zn2B As2 65.6(3) 13_544 . ?
Nd2 As1 Nd2 90.49(4) 13_554 13_444 ?
Nd2 As1 Nd2 90.49(4) 13_554 13_544 ?
Nd2 As1 Nd2 90.49(4) 13_444 13_544 ?
Nd2 As1 Nd1 178.70(5) 13_554 25_445 ?
Nd2 As1 Nd1 90.423(18) 13_444 25_445 ?
Nd2 As1 Nd1 90.423(18) 13_544 25_445 ?
Nd2 As1 Nd1 90.423(18) 13_554 25 ?
Nd2 As1 Nd1 178.70(5) 13_444 25 ?
Nd2 As1 Nd1 90.423(19) 13_544 25 ?
Nd1 As1 Nd1 88.65(4) 25_445 25 ?
Nd2 As1 Nd1 90.423(18) 13_554 25_455 ?
Nd2 As1 Nd1 90.423(19) 13_444 25_455 ?
Nd2 As1 Nd1 178.70(5) 13_544 25_455 ?
Nd1 As1 Nd1 88.65(4) 25_445 25_455 ?
Nd1 As1 Nd1 88.65(4) 25 25_455 ?
Zn2A As2 Zn2A 114.70(6) 25_445 25 ?
Zn2A As2 Zn2A 114.70(6) 25_445 25_455 ?
Zn2A As2 Zn2A 114.70(6) 25 25_455 ?
Zn2A As2 Zn2B 121.92(5) 25_445 25 ?
Zn2A As2 Zn2B 27.8(4) 25 25 ?
Zn2A As2 Zn2B 121.92(5) 25_455 25 ?
Zn2A As2 Zn2B 27.8(4) 25_445 25_445 ?
Zn2A As2 Zn2B 121.92(5) 25 25_445 ?
Zn2A As2 Zn2B 121.92(5) 25_455 25_445 ?
Zn2B As2 Zn2B 114.2(3) 25 25_445 ?
Zn2A As2 Zn2B 121.92(5) 25_445 25_455 ?
Zn2A As2 Zn2B 121.92(5) 25 25_455 ?
Zn2A As2 Zn2B 27.8(4) 25_455 25_455 ?
Zn2B As2 Zn2B 114.2(3) 25 25_455 ?
Zn2B As2 Zn2B 114.2(3) 25_445 25_455 ?
Zn2A As2 Zn1 76.47(8) 25_445 . ?
Zn2A As2 Zn1 76.47(8) 25 . ?
Zn2A As2 Zn1 76.47(8) 25_455 . ?
Zn2B As2 Zn1 104.2(4) 25 . ?
Zn2B As2 Zn1 104.2(4) 25_445 . ?
Zn2B As2 Zn1 104.2(4) 25_455 . ?
Zn2A As2 Zn2B 103.53(8) 25_445 . ?
Zn2A As2 Zn2B 103.53(8) 25 . ?
Zn2A As2 Zn2B 103.53(8) 25_455 . ?
Zn2B As2 Zn2B 75.8(4) 25 . ?
Zn2B As2 Zn2B 75.8(4) 25_445 . ?
Zn2B As2 Zn2B 75.8(4) 25_455 . ?
Zn1 As2 Zn2B 180.0 . . ?
Zn2A As2 Nd3 158.26(9) 25_445 13_554 ?
Zn2A As2 Nd3 74.82(5) 25 13_554 ?
Zn2A As2 Nd3 74.82(5) 25_455 13_554 ?
Zn2B As2 Nd3 57.5(2) 25 13_554 ?
Zn2B As2 Nd3 130.5(4) 25_445 13_554 ?
Zn2B As2 Nd3 57.5(2) 25_455 13_554 ?
Zn1 As2 Nd3 125.27(3) . 13_554 ?
Zn2B As2 Nd3 54.73(3) . 13_554 ?
Zn2A As2 Nd3 74.82(5) 25_445 13_444 ?
Zn2A As2 Nd3 158.26(9) 25 13_444 ?
Zn2A As2 Nd3 74.82(5) 25_455 13_444 ?
Zn2B As2 Nd3 130.5(4) 25 13_444 ?
Zn2B As2 Nd3 57.5(2) 25_445 13_444 ?
Zn2B As2 Nd3 57.5(2) 25_455 13_444 ?
Zn1 As2 Nd3 125.27(3) . 13_444 ?
Zn2B As2 Nd3 54.73(3) . 13_444 ?
Nd3 As2 Nd3 89.99(4) 13_554 13_444 ?
Zn2A As2 Nd3 74.82(5) 25_445 13_544 ?
Zn2A As2 Nd3 74.82(5) 25 13_544 ?
Zn2A As2 Nd3 158.26(9) 25_455 13_544 ?
Zn2B As2 Nd3 57.5(2) 25 13_544 ?
Zn2B As2 Nd3 57.5(2) 25_445 13_544 ?
Zn2B As2 Nd3 130.5(4) 25_455 13_544 ?
Zn1 As2 Nd3 125.27(3) . 13_544 ?
Zn2B As2 Nd3 54.73(3) . 13_544 ?
Nd3 As2 Nd3 89.99(4) 13_554 13_544 ?
Nd3 As2 Nd3 89.99(4) 13_444 13_544 ?
Zn1 As3 Zn1 109.26(5) 25_445 25 ?
Zn1 As3 Zn1 109.26(5) 25_445 25_455 ?
Zn1 As3 Zn1 109.26(5) 25 25_455 ?
Zn1 As3 Zn2A 70.32(5) 25_445 . ?
Zn1 As3 Zn2A 70.32(5) 25 . ?
Zn1 As3 Zn2A 70.32(5) 25_455 . ?
Zn1 As3 Nd2 163.05(7) 25_445 31 ?
Zn1 As3 Nd2 79.81(3) 25 31 ?
Zn1 As3 Nd2 79.81(3) 25_455 31 ?
Zn2A As3 Nd2 126.63(3) . 31 ?
Zn1 As3 Nd2 79.81(3) 25_445 31_445 ?
Zn1 As3 Nd2 163.05(7) 25 31_445 ?
Zn1 As3 Nd2 79.81(3) 25_455 31_445 ?
Zn2A As3 Nd2 126.63(3) . 31_445 ?
Nd2 As3 Nd2 88.05(4) 31 31_445 ?
Zn1 As3 Nd2 79.81(3) 25_445 31_545 ?
Zn1 As3 Nd2 79.81(3) 25 31_545 ?
Zn1 As3 Nd2 163.05(7) 25_455 31_545 ?
Zn2A As3 Nd2 126.63(3) . 31_545 ?
Nd2 As3 Nd2 88.05(4) 31 31_545 ?
Nd2 As3 Nd2 88.05(4) 31_445 31_545 ?
Nd1 As4 Nd1 90.09(4) 31 31_445 ?
Nd1 As4 Nd1 90.09(4) 31 31_545 ?
Nd1 As4 Nd1 90.09(4) 31_445 31_545 ?
Nd1 As4 Nd4 179.49(5) 31 7_445 ?
Nd1 As4 Nd4 90.271(16) 31_445 7_445 ?
Nd1 As4 Nd4 90.272(16) 31_545 7_445 ?
Nd1 As4 Nd4 90.271(16) 31 7 ?
Nd1 As4 Nd4 179.49(5) 31_445 7 ?
Nd1 As4 Nd4 90.272(16) 31_545 7 ?
Nd4 As4 Nd4 89.36(4) 7_445 7 ?
Nd1 As4 Nd4 90.272(16) 31 7_455 ?
Nd1 As4 Nd4 90.272(16) 31_445 7_455 ?
Nd1 As4 Nd4 179.49(5) 31_545 7_455 ?
Nd4 As4 Nd4 89.36(3) 7_445 7_455 ?
Nd4 As4 Nd4 89.36(3) 7 7_455 ?
 
_refine_diff_density_max    4.369
_refine_diff_density_min   -3.724
_refine_diff_density_rms    0.501

_shelxl_version_number 2013-4



