#===============================================================================
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 manganese zinc arsenide (3.3/0.9/3.1/6)
;
_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_Nd4-x(Mn,Zn)4As6
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic    'neodymium manganese zinc arsenide (3.3/0.9/3.1/6)'
_chemical_name_common        'neodymium manganese zinc arsenide (3.3/0.9/3.1/6)'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'As6 Mn0.93 Nd3.33 Zn3.07' 
_chemical_formula_structural      'Nd3.33 Mn0.93 Zn3.07 As6' 
_chemical_formula_weight          1182.07

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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                    4.1788(7)
_cell_length_b                    4.1788(7)
_cell_length_c                    61.727(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      933.5(3)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     1377 
_cell_measurement_theta_min       4.95 
_cell_measurement_theta_max       30.68 
 
_exptl_crystal_description        irregular 
_exptl_crystal_colour             black 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured'              
_exptl_crystal_density_diffrn     6.308          
_exptl_crystal_F_000              1540
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.042
_exptl_crystal_size_mid           0.032
_exptl_crystal_size_min           0.019
_exptl_absorpt_coefficient_mu     36.136
_shelx_estimated_absorpt_T_min    0.312
_shelx_estimated_absorpt_T_max    0.547
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.3335 
_exptl_absorpt_correction_T_max   0.6362 
_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             4476
_diffrn_reflns_av_unetI/netI      0.0227
_diffrn_reflns_av_R_equivalents   0.0491
_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        -93
_diffrn_reflns_limit_l_max        93
_diffrn_reflns_theta_min          1.980
_diffrn_reflns_theta_max          33.176
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              546
_reflns_number_gt                 440
_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)+(0.0221P)²+11.6135P] 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        0.00023(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          546
_refine_ls_number_parameters      28
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0378
_refine_ls_R_factor_gt            0.0258
_refine_ls_wR_factor_ref          0.0563
_refine_ls_wR_factor_gt           0.0523
_refine_ls_goodness_of_fit_ref    1.080
_refine_ls_restrained_S_all       1.080
_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 0.38917(2) 0.01055(14) Uani 1 6 d S T P . .
Nd2 Nd 0.0000 0.0000 0.5000 0.0234(8) Uani 0.339(4) 12 d S T . . .
Nd3 Nd 0.0000 0.0000 0.0000 0.00918(16) Uani 1 12 d S T P . .
Zn1 Zn 0.0000 0.0000 0.12967(3) 0.0259(5) Uani 0.722(4) 6 d S T P . .
Mn1 Mn 0.0000 0.0000 0.14757(12) 0.0259(5) Uani 0.279(4) 6 d S T P . .
Zn2 Zn 0.0000 0.0000 0.23396(2) 0.0186(4) Uani 0.82(3) 6 d S T P . .
Mn2 Mn 0.0000 0.0000 0.23396(2) 0.0186(4) Uani 0.18(3) 6 d S T P . .
As1 As 0.0000 0.0000 0.08504(2) 0.0119(2) Uani 1 6 d S T P . .
As2 As 0.0000 0.0000 0.19321(2) 0.0169(2) Uani 1 6 d S T P . .
As3 As 0.0000 0.0000 0.30506(2) 0.00974(19) 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 As3 2.9522(7) 31_445 ?
Nd1 As3 2.9522(7) 31 ?
Nd1 As3 2.9523(7) 31_545 ?
Nd1 As1 3.0115(7) 7 ?
Nd1 As1 3.0115(7) 7_445 ?
Nd1 As1 3.0115(7) 7_455 ?
Nd1 Zn2 3.6113(11) 31 ?
Nd1 Mn2 3.6113(11) 31 ?
Nd1 Zn2 3.6113(11) 31_445 ?
Nd1 Mn2 3.6113(11) 31_445 ?
Nd1 Zn2 3.6113(11) 31_545 ?
Nd1 Mn2 3.6113(11) 31_545 ?
Nd2 Mn1 2.685(3) 31 ?
Nd2 Mn1 2.685(3) 7_445 ?
Nd2 Mn1 2.685(3) 31_445 ?
Nd2 Mn1 2.685(3) 7 ?
Nd2 Mn1 2.685(3) 31_545 ?
Nd2 Mn1 2.685(3) 7_455 ?
Nd2 As2 2.9166(7) 31_445 ?
Nd2 As2 2.9166(7) 7 ?
Nd2 As2 2.9166(7) 31 ?
Nd2 As2 2.9166(7) 7_445 ?
Nd2 As2 2.9166(7) 31_545 ?
Nd2 As2 2.9166(7) 7_455 ?
Nd3 As3 2.9780(6) 25 ?
Nd3 As3 2.9780(6) 13_444 ?
Nd3 As3 2.9780(6) 25_445 ?
Nd3 As3 2.9780(6) 13_554 ?
Nd3 As3 2.9780(6) 13_544 ?
Nd3 As3 2.9780(6) 25_455 ?
Zn1 Mn1 1.104(7) . ?
Zn1 As2 2.4973(7) 25 ?
Zn1 As2 2.4973(7) 25_445 ?
Zn1 As2 2.4973(7) 25_455 ?
Zn1 As1 2.755(2) . ?
Zn1 Mn2 3.0525(16) 25_445 ?
Zn1 Zn2 3.0525(16) 25_445 ?
Zn1 Mn2 3.0525(16) 25 ?
Zn1 Zn2 3.0525(16) 25 ?
Zn1 Zn2 3.0525(16) 25_455 ?
Zn1 Mn2 3.0525(16) 25_455 ?
Zn1 Nd2 3.3217(15) 13_554 ?
Mn1 As2 2.4560(15) 25_445 ?
Mn1 As2 2.4560(15) 25 ?
Mn1 As2 2.4560(15) 25_455 ?
Mn1 Nd2 2.685(3) 13_554 ?
Mn1 Nd2 2.685(3) 13_444 ?
Mn1 Nd2 2.685(3) 13_544 ?
Mn1 As2 2.817(8) . ?
Zn2 As2 2.5151(17) . ?
Zn2 As1 2.5699(7) 25 ?
Zn2 As1 2.5699(7) 25_445 ?
Zn2 As1 2.5699(7) 25_455 ?
Zn2 Zn1 3.0526(16) 25_445 ?
Zn2 Zn1 3.0526(16) 25 ?
Zn2 Zn1 3.0526(16) 25_455 ?
Zn2 Nd1 3.6112(11) 31 ?
Zn2 Nd1 3.6112(11) 31_445 ?
Zn2 Nd1 3.6113(11) 31_545 ?
As1 Mn2 2.5699(7) 25 ?
As1 Zn2 2.5699(7) 25 ?
As1 Mn2 2.5699(7) 25_445 ?
As1 Zn2 2.5699(7) 25_445 ?
As1 Mn2 2.5699(7) 25_455 ?
As1 Zn2 2.5699(7) 25_455 ?
As1 Nd1 3.0116(7) 13_444 ?
As1 Nd1 3.0116(7) 13_554 ?
As1 Nd1 3.0116(7) 13_544 ?
As2 Mn1 2.4560(15) 25_445 ?
As2 Mn1 2.4560(15) 25 ?
As2 Mn1 2.4560(15) 25_455 ?
As2 Zn1 2.4973(7) 25 ?
As2 Zn1 2.4973(7) 25_445 ?
As2 Zn1 2.4974(7) 25_455 ?
As2 Nd2 2.9165(7) 13_444 ?
As2 Nd2 2.9165(7) 13_554 ?
As2 Nd2 2.9165(7) 13_544 ?
As3 Nd1 2.9524(7) 31_445 ?
As3 Nd1 2.9524(7) 31 ?
As3 Nd1 2.9524(7) 31_545 ?
As3 Nd3 2.9779(6) 7 ?
As3 Nd3 2.9779(6) 7_445 ?
As3 Nd3 2.9779(6) 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
As3 Nd1 As3 90.10(2) 31_445 31 ?
As3 Nd1 As3 90.10(2) 31_445 31_545 ?
As3 Nd1 As3 90.10(2) 31 31_545 ?
As3 Nd1 As1 178.43(3) 31_445 7 ?
As3 Nd1 As1 91.006(17) 31 7 ?
As3 Nd1 As1 91.007(17) 31_545 7 ?
As3 Nd1 As1 91.006(17) 31_445 7_445 ?
As3 Nd1 As1 178.43(3) 31 7_445 ?
As3 Nd1 As1 91.007(17) 31_545 7_445 ?
As1 Nd1 As1 87.86(2) 7 7_445 ?
As3 Nd1 As1 91.007(17) 31_445 7_455 ?
As3 Nd1 As1 91.007(17) 31 7_455 ?
As3 Nd1 As1 178.43(3) 31_545 7_455 ?
As1 Nd1 As1 87.86(2) 7 7_455 ?
As1 Nd1 As1 87.86(2) 7_445 7_455 ?
As3 Nd1 Zn2 134.574(10) 31_445 31 ?
As3 Nd1 Zn2 83.27(2) 31 31 ?
As3 Nd1 Zn2 134.573(10) 31_545 31 ?
As1 Nd1 Zn2 44.525(11) 7 31 ?
As1 Nd1 Zn2 95.16(3) 7_445 31 ?
As1 Nd1 Zn2 44.526(10) 7_455 31 ?
As3 Nd1 Mn2 134.574(10) 31_445 31 ?
As3 Nd1 Mn2 83.27(2) 31 31 ?
As3 Nd1 Mn2 134.573(10) 31_545 31 ?
As1 Nd1 Mn2 44.525(11) 7 31 ?
As1 Nd1 Mn2 95.16(3) 7_445 31 ?
As1 Nd1 Mn2 44.526(10) 7_455 31 ?
Zn2 Nd1 Mn2 0.00(3) 31 31 ?
As3 Nd1 Zn2 83.27(2) 31_445 31_445 ?
As3 Nd1 Zn2 134.574(10) 31 31_445 ?
As3 Nd1 Zn2 134.573(10) 31_545 31_445 ?
As1 Nd1 Zn2 95.16(3) 7 31_445 ?
As1 Nd1 Zn2 44.525(11) 7_445 31_445 ?
As1 Nd1 Zn2 44.526(11) 7_455 31_445 ?
Zn2 Nd1 Zn2 70.70(3) 31 31_445 ?
Mn2 Nd1 Zn2 70.70(3) 31 31_445 ?
As3 Nd1 Mn2 83.27(2) 31_445 31_445 ?
As3 Nd1 Mn2 134.574(10) 31 31_445 ?
As3 Nd1 Mn2 134.573(10) 31_545 31_445 ?
As1 Nd1 Mn2 95.16(3) 7 31_445 ?
As1 Nd1 Mn2 44.525(11) 7_445 31_445 ?
As1 Nd1 Mn2 44.526(11) 7_455 31_445 ?
Zn2 Nd1 Mn2 70.70(3) 31 31_445 ?
Mn2 Nd1 Mn2 70.70(3) 31 31_445 ?
Zn2 Nd1 Mn2 0.00(3) 31_445 31_445 ?
As3 Nd1 Zn2 134.573(10) 31_445 31_545 ?
As3 Nd1 Zn2 134.573(10) 31 31_545 ?
As3 Nd1 Zn2 83.27(2) 31_545 31_545 ?
As1 Nd1 Zn2 44.526(11) 7 31_545 ?
As1 Nd1 Zn2 44.526(10) 7_445 31_545 ?
As1 Nd1 Zn2 95.16(3) 7_455 31_545 ?
Zn2 Nd1 Zn2 70.70(3) 31 31_545 ?
Mn2 Nd1 Zn2 70.70(3) 31 31_545 ?
Zn2 Nd1 Zn2 70.70(3) 31_445 31_545 ?
Mn2 Nd1 Zn2 70.70(3) 31_445 31_545 ?
As3 Nd1 Mn2 134.573(10) 31_445 31_545 ?
As3 Nd1 Mn2 134.573(10) 31 31_545 ?
As3 Nd1 Mn2 83.27(2) 31_545 31_545 ?
As1 Nd1 Mn2 44.526(11) 7 31_545 ?
As1 Nd1 Mn2 44.526(10) 7_445 31_545 ?
As1 Nd1 Mn2 95.16(3) 7_455 31_545 ?
Zn2 Nd1 Mn2 70.70(3) 31 31_545 ?
Mn2 Nd1 Mn2 70.70(3) 31 31_545 ?
Zn2 Nd1 Mn2 70.70(3) 31_445 31_545 ?
Mn2 Nd1 Mn2 70.70(3) 31_445 31_545 ?
Zn2 Nd1 Mn2 0.00(3) 31_545 31_545 ?
Mn1 Nd2 Mn1 180.0 31 7_445 ?
Mn1 Nd2 Mn1 102.18(17) 31 31_445 ?
Mn1 Nd2 Mn1 77.82(17) 7_445 31_445 ?
Mn1 Nd2 Mn1 77.82(17) 31 7 ?
Mn1 Nd2 Mn1 102.18(17) 7_445 7 ?
Mn1 Nd2 Mn1 180.0(3) 31_445 7 ?
Mn1 Nd2 Mn1 102.18(17) 31 31_545 ?
Mn1 Nd2 Mn1 77.82(17) 7_445 31_545 ?
Mn1 Nd2 Mn1 102.18(17) 31_445 31_545 ?
Mn1 Nd2 Mn1 77.82(17) 7 31_545 ?
Mn1 Nd2 Mn1 77.82(17) 31 7_455 ?
Mn1 Nd2 Mn1 102.18(17) 7_445 7_455 ?
Mn1 Nd2 Mn1 77.82(17) 31_445 7_455 ?
Mn1 Nd2 Mn1 102.18(17) 7 7_455 ?
Mn1 Nd2 Mn1 180.0(3) 31_545 7_455 ?
Mn1 Nd2 As2 128.19(6) 31 31_445 ?
Mn1 Nd2 As2 51.81(6) 7_445 31_445 ?
Mn1 Nd2 As2 60.23(14) 31_445 31_445 ?
Mn1 Nd2 As2 119.77(14) 7 31_445 ?
Mn1 Nd2 As2 128.19(6) 31_545 31_445 ?
Mn1 Nd2 As2 51.81(6) 7_455 31_445 ?
Mn1 Nd2 As2 51.81(6) 31 7 ?
Mn1 Nd2 As2 128.19(6) 7_445 7 ?
Mn1 Nd2 As2 119.77(14) 31_445 7 ?
Mn1 Nd2 As2 60.23(14) 7 7 ?
Mn1 Nd2 As2 51.81(6) 31_545 7 ?
Mn1 Nd2 As2 128.19(6) 7_455 7 ?
As2 Nd2 As2 180.00(3) 31_445 7 ?
Mn1 Nd2 As2 60.23(14) 31 31 ?
Mn1 Nd2 As2 119.77(14) 7_445 31 ?
Mn1 Nd2 As2 128.19(6) 31_445 31 ?
Mn1 Nd2 As2 51.81(6) 7 31 ?
Mn1 Nd2 As2 128.19(6) 31_545 31 ?
Mn1 Nd2 As2 51.81(6) 7_455 31 ?
As2 Nd2 As2 91.51(2) 31_445 31 ?
As2 Nd2 As2 88.49(2) 7 31 ?
Mn1 Nd2 As2 119.77(14) 31 7_445 ?
Mn1 Nd2 As2 60.23(14) 7_445 7_445 ?
Mn1 Nd2 As2 51.81(6) 31_445 7_445 ?
Mn1 Nd2 As2 128.19(6) 7 7_445 ?
Mn1 Nd2 As2 51.81(6) 31_545 7_445 ?
Mn1 Nd2 As2 128.19(6) 7_455 7_445 ?
As2 Nd2 As2 88.49(2) 31_445 7_445 ?
As2 Nd2 As2 91.51(2) 7 7_445 ?
As2 Nd2 As2 180.0 31 7_445 ?
Mn1 Nd2 As2 128.19(6) 31 31_545 ?
Mn1 Nd2 As2 51.81(6) 7_445 31_545 ?
Mn1 Nd2 As2 128.19(6) 31_445 31_545 ?
Mn1 Nd2 As2 51.81(6) 7 31_545 ?
Mn1 Nd2 As2 60.23(14) 31_545 31_545 ?
Mn1 Nd2 As2 119.77(14) 7_455 31_545 ?
As2 Nd2 As2 91.51(2) 31_445 31_545 ?
As2 Nd2 As2 88.49(2) 7 31_545 ?
As2 Nd2 As2 91.51(2) 31 31_545 ?
As2 Nd2 As2 88.49(2) 7_445 31_545 ?
Mn1 Nd2 As2 51.81(6) 31 7_455 ?
Mn1 Nd2 As2 128.19(6) 7_445 7_455 ?
Mn1 Nd2 As2 51.81(6) 31_445 7_455 ?
Mn1 Nd2 As2 128.19(6) 7 7_455 ?
Mn1 Nd2 As2 119.77(14) 31_545 7_455 ?
Mn1 Nd2 As2 60.23(14) 7_455 7_455 ?
As2 Nd2 As2 88.49(2) 31_445 7_455 ?
As2 Nd2 As2 91.51(2) 7 7_455 ?
As2 Nd2 As2 88.49(2) 31 7_455 ?
As2 Nd2 As2 91.51(2) 7_445 7_455 ?
As2 Nd2 As2 180.00(3) 31_545 7_455 ?
As3 Nd3 As3 180.00(3) 25 13_444 ?
As3 Nd3 As3 89.11(2) 25 25_445 ?
As3 Nd3 As3 90.89(2) 13_444 25_445 ?
As3 Nd3 As3 90.89(2) 25 13_554 ?
As3 Nd3 As3 89.11(2) 13_444 13_554 ?
As3 Nd3 As3 180.00(3) 25_445 13_554 ?
As3 Nd3 As3 90.89(2) 25 13_544 ?
As3 Nd3 As3 89.11(2) 13_444 13_544 ?
As3 Nd3 As3 90.89(2) 25_445 13_544 ?
As3 Nd3 As3 89.11(2) 13_554 13_544 ?
As3 Nd3 As3 89.11(2) 25 25_455 ?
As3 Nd3 As3 90.89(2) 13_444 25_455 ?
As3 Nd3 As3 89.11(2) 25_445 25_455 ?
As3 Nd3 As3 90.89(2) 13_554 25_455 ?
As3 Nd3 As3 180.00(3) 13_544 25_455 ?
Mn1 Zn1 As2 75.04(5) . 25 ?
Mn1 Zn1 As2 75.04(5) . 25_445 ?
As2 Zn1 As2 113.58(4) 25 25_445 ?
Mn1 Zn1 As2 75.04(5) . 25_455 ?
As2 Zn1 As2 113.58(4) 25 25_455 ?
As2 Zn1 As2 113.58(4) 25_445 25_455 ?
Mn1 Zn1 As1 180.0 . . ?
As2 Zn1 As1 104.96(5) 25 . ?
As2 Zn1 As1 104.96(5) 25_445 . ?
As2 Zn1 As1 104.96(5) 25_455 . ?
Mn1 Zn1 Mn2 127.78(4) . 25_445 ?
As2 Zn1 Mn2 122.68(3) 25 25_445 ?
As2 Zn1 Mn2 52.74(3) 25_445 25_445 ?
As2 Zn1 Mn2 122.68(3) 25_455 25_445 ?
As1 Zn1 Mn2 52.22(4) . 25_445 ?
Mn1 Zn1 Zn2 127.78(4) . 25_445 ?
As2 Zn1 Zn2 122.68(3) 25 25_445 ?
As2 Zn1 Zn2 52.74(3) 25_445 25_445 ?
As2 Zn1 Zn2 122.68(3) 25_455 25_445 ?
As1 Zn1 Zn2 52.22(4) . 25_445 ?
Mn2 Zn1 Zn2 0.00(4) 25_445 25_445 ?
Mn1 Zn1 Mn2 127.78(4) . 25 ?
As2 Zn1 Mn2 52.74(3) 25 25 ?
As2 Zn1 Mn2 122.68(3) 25_445 25 ?
As2 Zn1 Mn2 122.68(3) 25_455 25 ?
As1 Zn1 Mn2 52.22(4) . 25 ?
Mn2 Zn1 Mn2 86.39(5) 25_445 25 ?
Zn2 Zn1 Mn2 86.39(5) 25_445 25 ?
Mn1 Zn1 Zn2 127.78(4) . 25 ?
As2 Zn1 Zn2 52.74(3) 25 25 ?
As2 Zn1 Zn2 122.68(3) 25_445 25 ?
As2 Zn1 Zn2 122.68(3) 25_455 25 ?
As1 Zn1 Zn2 52.22(4) . 25 ?
Mn2 Zn1 Zn2 86.39(5) 25_445 25 ?
Zn2 Zn1 Zn2 86.39(5) 25_445 25 ?
Mn2 Zn1 Zn2 0.00(4) 25 25 ?
Mn1 Zn1 Zn2 127.78(4) . 25_455 ?
As2 Zn1 Zn2 122.68(3) 25 25_455 ?
As2 Zn1 Zn2 122.68(3) 25_445 25_455 ?
As2 Zn1 Zn2 52.74(3) 25_455 25_455 ?
As1 Zn1 Zn2 52.22(4) . 25_455 ?
Mn2 Zn1 Zn2 86.39(5) 25_445 25_455 ?
Zn2 Zn1 Zn2 86.39(5) 25_445 25_455 ?
Mn2 Zn1 Zn2 86.39(5) 25 25_455 ?
Zn2 Zn1 Zn2 86.39(5) 25 25_455 ?
Mn1 Zn1 Mn2 127.78(4) . 25_455 ?
As2 Zn1 Mn2 122.68(3) 25 25_455 ?
As2 Zn1 Mn2 122.68(3) 25_445 25_455 ?
As2 Zn1 Mn2 52.74(3) 25_455 25_455 ?
As1 Zn1 Mn2 52.22(4) . 25_455 ?
Mn2 Zn1 Mn2 86.39(5) 25_445 25_455 ?
Zn2 Zn1 Mn2 86.39(5) 25_445 25_455 ?
Mn2 Zn1 Mn2 86.39(5) 25 25_455 ?
Zn2 Zn1 Mn2 86.39(5) 25 25_455 ?
Zn2 Zn1 Mn2 0.00(4) 25_455 25_455 ?
Mn1 Zn1 Nd2 46.58(3) . 13_554 ?
As2 Zn1 Nd2 58.11(3) 25 13_554 ?
As2 Zn1 Nd2 121.61(8) 25_445 13_554 ?
As2 Zn1 Nd2 58.11(3) 25_455 13_554 ?
As1 Zn1 Nd2 133.42(3) . 13_554 ?
Mn2 Zn1 Nd2 174.36(6) 25_445 13_554 ?
Zn2 Zn1 Nd2 174.36(6) 25_445 13_554 ?
Mn2 Zn1 Nd2 97.704(19) 25 13_554 ?
Zn2 Zn1 Nd2 97.704(19) 25 13_554 ?
Zn2 Zn1 Nd2 97.704(19) 25_455 13_554 ?
Mn2 Zn1 Nd2 97.704(19) 25_455 13_554 ?
Zn1 Mn1 As2 79.21(17) . 25_445 ?
Zn1 Mn1 As2 79.21(17) . 25 ?
As2 Mn1 As2 116.58(11) 25_445 25 ?
Zn1 Mn1 As2 79.21(17) . 25_455 ?
As2 Mn1 As2 116.58(11) 25_445 25_455 ?
As2 Mn1 As2 116.58(11) 25 25_455 ?
Zn1 Mn1 Nd2 116.04(14) . 13_554 ?
As2 Mn1 Nd2 164.7(3) 25_445 13_554 ?
As2 Mn1 Nd2 68.95(4) 25 13_554 ?
As2 Mn1 Nd2 68.95(4) 25_455 13_554 ?
Zn1 Mn1 Nd2 116.04(14) . 13_444 ?
As2 Mn1 Nd2 68.95(4) 25_445 13_444 ?
As2 Mn1 Nd2 164.7(3) 25 13_444 ?
As2 Mn1 Nd2 68.95(4) 25_455 13_444 ?
Nd2 Mn1 Nd2 102.18(17) 13_554 13_444 ?
Zn1 Mn1 Nd2 116.04(14) . 13_544 ?
As2 Mn1 Nd2 68.95(4) 25_445 13_544 ?
As2 Mn1 Nd2 68.95(4) 25 13_544 ?
As2 Mn1 Nd2 164.7(3) 25_455 13_544 ?
Nd2 Mn1 Nd2 102.18(17) 13_554 13_544 ?
Nd2 Mn1 Nd2 102.18(17) 13_444 13_544 ?
Zn1 Mn1 As2 180.0 . . ?
As2 Mn1 As2 100.79(17) 25_445 . ?
As2 Mn1 As2 100.79(17) 25 . ?
As2 Mn1 As2 100.79(17) 25_455 . ?
Nd2 Mn1 As2 63.96(14) 13_554 . ?
Nd2 Mn1 As2 63.96(14) 13_444 . ?
Nd2 Mn1 As2 63.96(14) 13_544 . ?
As2 Zn2 As1 110.15(3) . 25 ?
As2 Zn2 As1 110.15(3) . 25_445 ?
As1 Zn2 As1 108.79(4) 25 25_445 ?
As2 Zn2 As1 110.15(3) . 25_455 ?
As1 Zn2 As1 108.78(4) 25 25_455 ?
As1 Zn2 As1 108.78(4) 25_445 25_455 ?
As2 Zn2 Zn1 52.22(4) . 25_445 ?
As1 Zn2 Zn1 125.594(19) 25 25_445 ?
As1 Zn2 Zn1 57.93(4) 25_445 25_445 ?
As1 Zn2 Zn1 125.593(19) 25_455 25_445 ?
As2 Zn2 Zn1 52.22(4) . 25 ?
As1 Zn2 Zn1 57.93(4) 25 25 ?
As1 Zn2 Zn1 125.594(19) 25_445 25 ?
As1 Zn2 Zn1 125.593(19) 25_455 25 ?
Zn1 Zn2 Zn1 86.39(5) 25_445 25 ?
As2 Zn2 Zn1 52.22(4) . 25_455 ?
As1 Zn2 Zn1 125.593(19) 25 25_455 ?
As1 Zn2 Zn1 125.593(19) 25_445 25_455 ?
As1 Zn2 Zn1 57.93(4) 25_455 25_455 ?
Zn1 Zn2 Zn1 86.39(5) 25_445 25_455 ?
Zn1 Zn2 Zn1 86.39(5) 25 25_455 ?
As2 Zn2 Nd1 138.080(16) . 31 ?
As1 Zn2 Nd1 55.26(2) 25 31 ?
As1 Zn2 Nd1 111.77(5) 25_445 31 ?
As1 Zn2 Nd1 55.26(2) 25_455 31 ?
Zn1 Zn2 Nd1 169.70(5) 25_445 31 ?
Zn1 Zn2 Nd1 101.06(3) 25 31 ?
Zn1 Zn2 Nd1 101.06(3) 25_455 31 ?
As2 Zn2 Nd1 138.080(16) . 31_445 ?
As1 Zn2 Nd1 111.77(5) 25 31_445 ?
As1 Zn2 Nd1 55.26(2) 25_445 31_445 ?
As1 Zn2 Nd1 55.26(2) 25_455 31_445 ?
Zn1 Zn2 Nd1 101.06(3) 25_445 31_445 ?
Zn1 Zn2 Nd1 169.70(5) 25 31_445 ?
Zn1 Zn2 Nd1 101.06(3) 25_455 31_445 ?
Nd1 Zn2 Nd1 70.70(3) 31 31_445 ?
As2 Zn2 Nd1 138.080(16) . 31_545 ?
As1 Zn2 Nd1 55.26(2) 25 31_545 ?
As1 Zn2 Nd1 55.26(2) 25_445 31_545 ?
As1 Zn2 Nd1 111.77(5) 25_455 31_545 ?
Zn1 Zn2 Nd1 101.06(3) 25_445 31_545 ?
Zn1 Zn2 Nd1 101.06(3) 25 31_545 ?
Zn1 Zn2 Nd1 169.70(5) 25_455 31_545 ?
Nd1 Zn2 Nd1 70.70(3) 31 31_545 ?
Nd1 Zn2 Nd1 70.70(3) 31_445 31_545 ?
Mn2 As1 Zn2 0.00(5) 25 25 ?
Mn2 As1 Mn2 108.79(4) 25 25_445 ?
Zn2 As1 Mn2 108.79(4) 25 25_445 ?
Mn2 As1 Zn2 108.79(4) 25 25_445 ?
Zn2 As1 Zn2 108.79(4) 25 25_445 ?
Mn2 As1 Zn2 0.00(5) 25_445 25_445 ?
Mn2 As1 Mn2 108.79(4) 25 25_455 ?
Zn2 As1 Mn2 108.79(4) 25 25_455 ?
Mn2 As1 Mn2 108.79(4) 25_445 25_455 ?
Zn2 As1 Mn2 108.79(4) 25_445 25_455 ?
Mn2 As1 Zn2 108.79(4) 25 25_455 ?
Zn2 As1 Zn2 108.79(4) 25 25_455 ?
Mn2 As1 Zn2 108.79(4) 25_445 25_455 ?
Zn2 As1 Zn2 108.79(4) 25_445 25_455 ?
Mn2 As1 Zn2 0.00(5) 25_455 25_455 ?
Mn2 As1 Zn1 69.85(3) 25 . ?
Zn2 As1 Zn1 69.85(3) 25 . ?
Mn2 As1 Zn1 69.85(3) 25_445 . ?
Zn2 As1 Zn1 69.85(3) 25_445 . ?
Mn2 As1 Zn1 69.85(3) 25_455 . ?
Zn2 As1 Zn1 69.85(3) 25_455 . ?
Mn2 As1 Nd1 163.39(4) 25 13_444 ?
Zn2 As1 Nd1 163.39(4) 25 13_444 ?
Mn2 As1 Nd1 80.22(2) 25_445 13_444 ?
Zn2 As1 Nd1 80.22(2) 25_445 13_444 ?
Mn2 As1 Nd1 80.22(2) 25_455 13_444 ?
Zn2 As1 Nd1 80.22(2) 25_455 13_444 ?
Zn1 As1 Nd1 126.763(17) . 13_444 ?
Mn2 As1 Nd1 80.22(2) 25 13_554 ?
Zn2 As1 Nd1 80.22(2) 25 13_554 ?
Mn2 As1 Nd1 163.39(4) 25_445 13_554 ?
Zn2 As1 Nd1 163.39(4) 25_445 13_554 ?
Mn2 As1 Nd1 80.22(2) 25_455 13_554 ?
Zn2 As1 Nd1 80.22(2) 25_455 13_554 ?
Zn1 As1 Nd1 126.763(17) . 13_554 ?
Nd1 As1 Nd1 87.86(2) 13_444 13_554 ?
Mn2 As1 Nd1 80.22(2) 25 13_544 ?
Zn2 As1 Nd1 80.22(2) 25 13_544 ?
Mn2 As1 Nd1 80.22(2) 25_445 13_544 ?
Zn2 As1 Nd1 80.22(2) 25_445 13_544 ?
Mn2 As1 Nd1 163.39(4) 25_455 13_544 ?
Zn2 As1 Nd1 163.39(4) 25_455 13_544 ?
Zn1 As1 Nd1 126.762(17) . 13_544 ?
Nd1 As1 Nd1 87.86(2) 13_444 13_544 ?
Nd1 As1 Nd1 87.86(2) 13_554 13_544 ?
Mn1 As2 Mn1 116.58(11) 25_445 25 ?
Mn1 As2 Mn1 116.58(11) 25_445 25_455 ?
Mn1 As2 Mn1 116.58(11) 25 25_455 ?
Mn1 As2 Zn1 121.52(3) 25_445 25 ?
Mn1 As2 Zn1 25.75(17) 25 25 ?
Mn1 As2 Zn1 121.52(3) 25_455 25 ?
Mn1 As2 Zn1 25.75(17) 25_445 25_445 ?
Mn1 As2 Zn1 121.52(3) 25 25_445 ?
Mn1 As2 Zn1 121.52(3) 25_455 25_445 ?
Zn1 As2 Zn1 113.58(4) 25 25_445 ?
Mn1 As2 Zn1 121.52(3) 25_445 25_455 ?
Mn1 As2 Zn1 121.52(3) 25 25_455 ?
Mn1 As2 Zn1 25.75(17) 25_455 25_455 ?
Zn1 As2 Zn1 113.58(4) 25 25_455 ?
Zn1 As2 Zn1 113.58(4) 25_445 25_455 ?
Mn1 As2 Zn2 100.78(17) 25_445 . ?
Mn1 As2 Zn2 100.78(17) 25 . ?
Mn1 As2 Zn2 100.78(17) 25_455 . ?
Zn1 As2 Zn2 75.03(5) 25 . ?
Zn1 As2 Zn2 75.03(5) 25_445 . ?
Zn1 As2 Zn2 75.03(5) 25_455 . ?
Mn1 As2 Mn1 79.22(17) 25_445 . ?
Mn1 As2 Mn1 79.22(17) 25 . ?
Mn1 As2 Mn1 79.22(17) 25_455 . ?
Zn1 As2 Mn1 104.97(5) 25 . ?
Zn1 As2 Mn1 104.97(5) 25_445 . ?
Zn1 As2 Mn1 104.97(5) 25_455 . ?
Zn2 As2 Mn1 180.0 . . ?
Mn1 As2 Nd2 59.24(10) 25_445 13_444 ?
Mn1 As2 Nd2 135.03(18) 25 13_444 ?
Mn1 As2 Nd2 59.24(10) 25_455 13_444 ?
Zn1 As2 Nd2 160.78(6) 25 13_444 ?
Zn1 As2 Nd2 75.26(3) 25_445 13_444 ?
Zn1 As2 Nd2 75.26(3) 25_455 13_444 ?
Zn2 As2 Nd2 124.184(18) . 13_444 ?
Mn1 As2 Nd2 55.816(18) . 13_444 ?
Mn1 As2 Nd2 135.03(18) 25_445 13_554 ?
Mn1 As2 Nd2 59.24(10) 25 13_554 ?
Mn1 As2 Nd2 59.24(10) 25_455 13_554 ?
Zn1 As2 Nd2 75.26(3) 25 13_554 ?
Zn1 As2 Nd2 160.78(6) 25_445 13_554 ?
Zn1 As2 Nd2 75.26(3) 25_455 13_554 ?
Zn2 As2 Nd2 124.184(18) . 13_554 ?
Mn1 As2 Nd2 55.816(18) . 13_554 ?
Nd2 As2 Nd2 91.52(2) 13_444 13_554 ?
Mn1 As2 Nd2 59.24(10) 25_445 13_544 ?
Mn1 As2 Nd2 59.24(10) 25 13_544 ?
Mn1 As2 Nd2 135.03(18) 25_455 13_544 ?
Zn1 As2 Nd2 75.26(3) 25 13_544 ?
Zn1 As2 Nd2 75.26(3) 25_445 13_544 ?
Zn1 As2 Nd2 160.78(6) 25_455 13_544 ?
Zn2 As2 Nd2 124.184(18) . 13_544 ?
Mn1 As2 Nd2 55.816(18) . 13_544 ?
Nd2 As2 Nd2 91.52(2) 13_444 13_544 ?
Nd2 As2 Nd2 91.52(2) 13_554 13_544 ?
Nd1 As3 Nd1 90.10(2) 31_445 31 ?
Nd1 As3 Nd1 90.10(2) 31_445 31_545 ?
Nd1 As3 Nd1 90.10(2) 31 31_545 ?
Nd1 As3 Nd3 179.31(3) 31_445 7 ?
Nd1 As3 Nd3 90.391(11) 31 7 ?
Nd1 As3 Nd3 90.392(10) 31_545 7 ?
Nd1 As3 Nd3 90.391(11) 31_445 7_445 ?
Nd1 As3 Nd3 179.31(3) 31 7_445 ?
Nd1 As3 Nd3 90.392(11) 31_545 7_445 ?
Nd3 As3 Nd3 89.12(2) 7 7_445 ?
Nd1 As3 Nd3 90.392(11) 31_445 7_455 ?
Nd1 As3 Nd3 90.392(11) 31 7_455 ?
Nd1 As3 Nd3 179.31(3) 31_545 7_455 ?
Nd3 As3 Nd3 89.12(2) 7 7_455 ?
Nd3 As3 Nd3 89.12(2) 7_445 7_455 ?
 
_refine_diff_density_max    2.048
_refine_diff_density_min   -2.883
_refine_diff_density_rms    0.303

_shelxl_version_number 2013-4



