#===============================================================================
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
;
Praseodymium zinc arsenide (3.4/4/6)
;
_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_Pr4-xZn4As6
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic         'praseodymium zinc arsenide (3.4/4/6)'
_chemical_name_common             'praseodymium zinc arsenide (3.4/4/6)'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'As6 Pr3.45 Zn4' 
_chemical_formula_structural      'Pr3.45 Zn4 As6'
_chemical_formula_weight          1197.14

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'
 'Pr'  'Pr'  -0.2180   2.8214
 '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                    4.2067(7)
_cell_length_b                    4.2067(7)
_cell_length_c                    62.637(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      959.9(4)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     2937 
_cell_measurement_theta_min       4.88 
_cell_measurement_theta_max       32.76 
 
_exptl_crystal_description        irregular 
_exptl_crystal_colour             black 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured'              
_exptl_crystal_density_diffrn     6.213          
_exptl_crystal_F_000              1565
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.090
_exptl_crystal_size_mid           0.039
_exptl_crystal_size_min           0.021
_exptl_absorpt_coefficient_mu     35.569
_shelx_estimated_absorpt_T_min    0.142
_shelx_estimated_absorpt_T_max    0.522
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.1761 
_exptl_absorpt_correction_T_max   0.5580 
_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             4546
_diffrn_reflns_av_unetI/netI      0.0161
_diffrn_reflns_av_R_equivalents   0.0311
_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        -94
_diffrn_reflns_limit_l_max        95
_diffrn_reflns_theta_min          1.951
_diffrn_reflns_theta_max          33.236
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.988
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.988
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.988
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              564
_reflns_number_gt                 509
_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)+(0.0141P)²+15.2591P] 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        0.00326(10)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          564
_refine_ls_number_parameters      27
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0252
_refine_ls_R_factor_gt            0.0208
_refine_ls_wR_factor_ref          0.0449
_refine_ls_wR_factor_gt           0.0433
_refine_ls_goodness_of_fit_ref    1.156
_refine_ls_restrained_S_all       1.156
_refine_ls_shift/su_max           0.001
_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
Pr1 Pr 0.0000 0.0000 0.38893(2) 0.00787(11) Uani 1 6 d S T P . .
Pr2 Pr 0.0000 0.0000 0.5000 0.0105(3) Uani 0.461(3) 12 d S T . . .
Pr3 Pr 0.0000 0.0000 0.0000 0.00716(12) Uani 1 12 d S T P . .
Zn1A Zn 0.0000 0.0000 0.12902(2) 0.0237(3) Uani 0.879(3) 6 d S T P . .
Zn1B Zn 0.0000 0.0000 0.14966(15) 0.0237(3) Uani 0.121(3) 6 d S T P . .
Zn2 Zn 0.0000 0.0000 0.23482(2) 0.0165(2) Uani 1 6 d S T P . .
As1 As 0.0000 0.0000 0.08505(2) 0.00880(15) Uani 1 6 d S T P . .
As2 As 0.0000 0.0000 0.19442(2) 0.01156(16) Uani 1 6 d S T P . .
As3 As 0.0000 0.0000 0.30502(2) 0.00791(14) 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
Pr1 As3 2.9698(6) 31_445 ?
Pr1 As3 2.9698(6) 31 ?
Pr1 As3 2.9698(6) 31_545 ?
Pr1 As1 3.0500(6) 7 ?
Pr1 As1 3.0500(6) 7_445 ?
Pr1 As1 3.0501(6) 7_455 ?
Pr1 Zn2 3.6227(9) 31 ?
Pr1 Zn2 3.6227(9) 31_445 ?
Pr1 Zn2 3.6227(9) 31_545 ?
Pr2 Zn1B 2.652(4) 31 ?
Pr2 Zn1B 2.652(4) 7_445 ?
Pr2 Zn1B 2.652(4) 31_445 ?
Pr2 Zn1B 2.652(4) 7 ?
Pr2 Zn1B 2.652(4) 31_545 ?
Pr2 Zn1B 2.652(4) 7_455 ?
Pr2 As2 2.9869(6) 31_445 ?
Pr2 As2 2.9869(6) 7 ?
Pr2 As2 2.9869(6) 31 ?
Pr2 As2 2.9869(6) 7_445 ?
Pr2 As2 2.9869(6) 31_545 ?
Pr2 As2 2.9869(6) 7_455 ?
Pr3 As3 3.0076(5) 25 ?
Pr3 As3 3.0076(5) 13_444 ?
Pr3 As3 3.0076(5) 25_445 ?
Pr3 As3 3.0076(5) 13_554 ?
Pr3 As3 3.0076(5) 13_544 ?
Pr3 As3 3.0076(5) 25_455 ?
Zn1A Zn1B 1.293(10) . ?
Zn1A As2 2.5066(6) 25 ?
Zn1A As2 2.5066(5) 25_445 ?
Zn1A As2 2.5066(5) 25_455 ?
Zn1A As1 2.7542(16) . ?
Zn1A Zn2 3.0901(11) 25_445 ?
Zn1A Zn2 3.0901(11) 25 ?
Zn1A Zn2 3.0901(11) 25_455 ?
Zn1A Pr2 3.3851(10) 13_554 ?
Zn1A Pr2 3.3851(10) 13_444 ?
Zn1A Pr2 3.3851(10) 13_544 ?
Zn1B As2 2.520(3) 25_445 ?
Zn1B As2 2.520(3) 25 ?
Zn1B As2 2.520(3) 25_455 ?
Zn1B Pr2 2.652(4) 13_554 ?
Zn1B Pr2 2.652(4) 13_444 ?
Zn1B Pr2 2.652(4) 13_544 ?
Zn1B As2 2.804(10) . ?
Zn2 As2 2.5303(12) . ?
Zn2 As1 2.5711(5) 25 ?
Zn2 As1 2.5711(5) 25_445 ?
Zn2 As1 2.5711(5) 25_455 ?
Zn2 Zn1A 3.0901(11) 25_445 ?
Zn2 Zn1A 3.0901(11) 25 ?
Zn2 Zn1A 3.0902(11) 25_455 ?
Zn2 Pr1 3.6229(9) 31 ?
Zn2 Pr1 3.6229(9) 31_445 ?
Zn2 Pr1 3.6229(9) 31_545 ?
As1 Zn2 2.5711(5) 25 ?
As1 Zn2 2.5711(5) 25_445 ?
As1 Zn2 2.5711(5) 25_455 ?
As1 Pr1 3.0500(6) 13_444 ?
As1 Pr1 3.0500(6) 13_554 ?
As1 Pr1 3.0500(6) 13_544 ?
As2 Zn1A 2.5066(6) 25 ?
As2 Zn1A 2.5066(6) 25_445 ?
As2 Zn1A 2.5066(5) 25_455 ?
As2 Zn1B 2.520(3) 25_445 ?
As2 Zn1B 2.520(3) 25 ?
As2 Zn1B 2.520(3) 25_455 ?
As2 Pr2 2.9869(6) 13_444 ?
As2 Pr2 2.9869(6) 13_554 ?
As2 Pr2 2.9869(6) 13_544 ?
As3 Pr1 2.9698(6) 31_445 ?
As3 Pr1 2.9698(6) 31 ?
As3 Pr1 2.9698(6) 31_545 ?
As3 Pr3 3.0075(5) 7 ?
As3 Pr3 3.0075(5) 7_445 ?
As3 Pr3 3.0075(5) 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 Pr1 As3 90.186(18) 31_445 31 ?
As3 Pr1 As3 90.185(18) 31_445 31_545 ?
As3 Pr1 As3 90.186(19) 31 31_545 ?
As3 Pr1 As1 177.911(18) 31_445 7 ?
As3 Pr1 As1 91.289(14) 31 7 ?
As3 Pr1 As1 91.289(13) 31_545 7 ?
As3 Pr1 As1 91.289(14) 31_445 7_445 ?
As3 Pr1 As1 177.911(18) 31 7_445 ?
As3 Pr1 As1 91.289(14) 31_545 7_445 ?
As1 Pr1 As1 87.199(19) 7 7_445 ?
As3 Pr1 As1 91.289(13) 31_445 7_455 ?
As3 Pr1 As1 91.289(14) 31 7_455 ?
As3 Pr1 As1 177.911(18) 31_545 7_455 ?
As1 Pr1 As1 87.199(19) 7 7_455 ?
As1 Pr1 As1 87.199(19) 7_445 7_455 ?
As3 Pr1 Zn2 134.519(8) 31_445 31 ?
As3 Pr1 Zn2 83.034(19) 31 31 ?
As3 Pr1 Zn2 134.518(8) 31_545 31 ?
As1 Pr1 Zn2 44.294(8) 7 31 ?
As1 Pr1 Zn2 94.88(2) 7_445 31 ?
As1 Pr1 Zn2 44.295(8) 7_455 31 ?
As3 Pr1 Zn2 83.034(19) 31_445 31_445 ?
As3 Pr1 Zn2 134.519(8) 31 31_445 ?
As3 Pr1 Zn2 134.518(8) 31_545 31_445 ?
As1 Pr1 Zn2 94.88(2) 7 31_445 ?
As1 Pr1 Zn2 44.294(8) 7_445 31_445 ?
As1 Pr1 Zn2 44.295(8) 7_455 31_445 ?
Zn2 Pr1 Zn2 70.99(2) 31 31_445 ?
As3 Pr1 Zn2 134.518(8) 31_445 31_545 ?
As3 Pr1 Zn2 134.518(8) 31 31_545 ?
As3 Pr1 Zn2 83.033(19) 31_545 31_545 ?
As1 Pr1 Zn2 44.295(8) 7 31_545 ?
As1 Pr1 Zn2 44.295(8) 7_445 31_545 ?
As1 Pr1 Zn2 94.88(2) 7_455 31_545 ?
Zn2 Pr1 Zn2 70.99(2) 31 31_545 ?
Zn2 Pr1 Zn2 70.99(2) 31_445 31_545 ?
Zn1B Pr2 Zn1B 180.0 31 7_445 ?
Zn1B Pr2 Zn1B 105.0(2) 31 31_445 ?
Zn1B Pr2 Zn1B 75.0(2) 7_445 31_445 ?
Zn1B Pr2 Zn1B 75.0(2) 31 7 ?
Zn1B Pr2 Zn1B 105.0(2) 7_445 7 ?
Zn1B Pr2 Zn1B 180.0(4) 31_445 7 ?
Zn1B Pr2 Zn1B 105.0(2) 31 31_545 ?
Zn1B Pr2 Zn1B 75.0(2) 7_445 31_545 ?
Zn1B Pr2 Zn1B 105.0(2) 31_445 31_545 ?
Zn1B Pr2 Zn1B 75.0(2) 7 31_545 ?
Zn1B Pr2 Zn1B 75.0(2) 31 7_455 ?
Zn1B Pr2 Zn1B 105.0(2) 7_445 7_455 ?
Zn1B Pr2 Zn1B 75.0(2) 31_445 7_455 ?
Zn1B Pr2 Zn1B 105.0(2) 7 7_455 ?
Zn1B Pr2 Zn1B 180.0(4) 31_545 7_455 ?
Zn1B Pr2 As2 127.31(9) 31 31_445 ?
Zn1B Pr2 As2 52.69(9) 7_445 31_445 ?
Zn1B Pr2 As2 59.28(19) 31_445 31_445 ?
Zn1B Pr2 As2 120.72(19) 7 31_445 ?
Zn1B Pr2 As2 127.31(9) 31_545 31_445 ?
Zn1B Pr2 As2 52.69(9) 7_455 31_445 ?
Zn1B Pr2 As2 52.69(9) 31 7 ?
Zn1B Pr2 As2 127.31(9) 7_445 7 ?
Zn1B Pr2 As2 120.72(19) 31_445 7 ?
Zn1B Pr2 As2 59.28(19) 7 7 ?
Zn1B Pr2 As2 52.69(9) 31_545 7 ?
Zn1B Pr2 As2 127.31(9) 7_455 7 ?
As2 Pr2 As2 180.00(2) 31_445 7 ?
Zn1B Pr2 As2 59.28(19) 31 31 ?
Zn1B Pr2 As2 120.72(19) 7_445 31 ?
Zn1B Pr2 As2 127.31(9) 31_445 31 ?
Zn1B Pr2 As2 52.69(9) 7 31 ?
Zn1B Pr2 As2 127.31(9) 31_545 31 ?
Zn1B Pr2 As2 52.69(9) 7_455 31 ?
As2 Pr2 As2 89.530(18) 31_445 31 ?
As2 Pr2 As2 90.470(19) 7 31 ?
Zn1B Pr2 As2 120.72(19) 31 7_445 ?
Zn1B Pr2 As2 59.28(19) 7_445 7_445 ?
Zn1B Pr2 As2 52.69(9) 31_445 7_445 ?
Zn1B Pr2 As2 127.31(9) 7 7_445 ?
Zn1B Pr2 As2 52.69(9) 31_545 7_445 ?
Zn1B Pr2 As2 127.31(9) 7_455 7_445 ?
As2 Pr2 As2 90.470(18) 31_445 7_445 ?
As2 Pr2 As2 89.530(18) 7 7_445 ?
As2 Pr2 As2 180.0 31 7_445 ?
Zn1B Pr2 As2 127.31(9) 31 31_545 ?
Zn1B Pr2 As2 52.69(9) 7_445 31_545 ?
Zn1B Pr2 As2 127.31(9) 31_445 31_545 ?
Zn1B Pr2 As2 52.69(9) 7 31_545 ?
Zn1B Pr2 As2 59.28(19) 31_545 31_545 ?
Zn1B Pr2 As2 120.72(19) 7_455 31_545 ?
As2 Pr2 As2 89.530(18) 31_445 31_545 ?
As2 Pr2 As2 90.470(18) 7 31_545 ?
As2 Pr2 As2 89.530(18) 31 31_545 ?
As2 Pr2 As2 90.470(18) 7_445 31_545 ?
Zn1B Pr2 As2 52.69(9) 31 7_455 ?
Zn1B Pr2 As2 127.31(9) 7_445 7_455 ?
Zn1B Pr2 As2 52.69(9) 31_445 7_455 ?
Zn1B Pr2 As2 127.31(9) 7 7_455 ?
Zn1B Pr2 As2 120.72(19) 31_545 7_455 ?
Zn1B Pr2 As2 59.28(19) 7_455 7_455 ?
As2 Pr2 As2 90.470(18) 31_445 7_455 ?
As2 Pr2 As2 89.530(18) 7 7_455 ?
As2 Pr2 As2 90.470(18) 31 7_455 ?
As2 Pr2 As2 89.530(18) 7_445 7_455 ?
As2 Pr2 As2 180.00(2) 31_545 7_455 ?
As3 Pr3 As3 180.00(2) 25 13_444 ?
As3 Pr3 As3 88.750(17) 25 25_445 ?
As3 Pr3 As3 91.250(17) 13_444 25_445 ?
As3 Pr3 As3 91.250(17) 25 13_554 ?
As3 Pr3 As3 88.750(17) 13_444 13_554 ?
As3 Pr3 As3 180.00(2) 25_445 13_554 ?
As3 Pr3 As3 91.250(17) 25 13_544 ?
As3 Pr3 As3 88.750(17) 13_444 13_544 ?
As3 Pr3 As3 91.250(17) 25_445 13_544 ?
As3 Pr3 As3 88.750(17) 13_554 13_544 ?
As3 Pr3 As3 88.750(17) 25 25_455 ?
As3 Pr3 As3 91.250(17) 13_444 25_455 ?
As3 Pr3 As3 88.750(17) 25_445 25_455 ?
As3 Pr3 As3 91.250(17) 13_554 25_455 ?
As3 Pr3 As3 180.00(2) 13_544 25_455 ?
Zn1B Zn1A As2 75.68(3) . 25 ?
Zn1B Zn1A As2 75.68(3) . 25_445 ?
As2 Zn1A As2 114.10(3) 25 25_445 ?
Zn1B Zn1A As2 75.68(3) . 25_455 ?
As2 Zn1A As2 114.09(3) 25 25_455 ?
As2 Zn1A As2 114.09(3) 25_445 25_455 ?
Zn1B Zn1A As1 180.0 . . ?
As2 Zn1A As1 104.32(3) 25 . ?
As2 Zn1A As1 104.32(3) 25_445 . ?
As2 Zn1A As1 104.32(3) 25_455 . ?
Zn1B Zn1A Zn2 128.19(3) . 25_445 ?
As2 Zn1A Zn2 122.26(2) 25 25_445 ?
As2 Zn1A Zn2 52.51(2) 25_445 25_445 ?
As2 Zn1A Zn2 122.25(2) 25_455 25_445 ?
As1 Zn1A Zn2 51.81(3) . 25_445 ?
Zn1B Zn1A Zn2 128.19(3) . 25 ?
As2 Zn1A Zn2 52.51(2) 25 25 ?
As2 Zn1A Zn2 122.26(2) 25_445 25 ?
As2 Zn1A Zn2 122.25(2) 25_455 25 ?
As1 Zn1A Zn2 51.81(3) . 25 ?
Zn2 Zn1A Zn2 85.79(4) 25_445 25 ?
Zn1B Zn1A Zn2 128.19(3) . 25_455 ?
As2 Zn1A Zn2 122.25(2) 25 25_455 ?
As2 Zn1A Zn2 122.25(2) 25_445 25_455 ?
As2 Zn1A Zn2 52.51(2) 25_455 25_455 ?
As1 Zn1A Zn2 51.81(3) . 25_455 ?
Zn2 Zn1A Zn2 85.79(4) 25_445 25_455 ?
Zn2 Zn1A Zn2 85.79(4) 25 25_455 ?
Zn1B Zn1A Pr2 45.846(17) . 13_554 ?
As2 Zn1A Pr2 58.68(2) 25 13_554 ?
As2 Zn1A Pr2 121.53(5) 25_445 13_554 ?
As2 Zn1A Pr2 58.68(2) 25_455 13_554 ?
As1 Zn1A Pr2 134.154(17) . 13_554 ?
Zn2 Zn1A Pr2 174.04(4) 25_445 13_554 ?
Zn2 Zn1A Pr2 98.552(15) 25 13_554 ?
Zn2 Zn1A Pr2 98.552(15) 25_455 13_554 ?
Zn1B Zn1A Pr2 45.846(17) . 13_444 ?
As2 Zn1A Pr2 121.53(5) 25 13_444 ?
As2 Zn1A Pr2 58.68(2) 25_445 13_444 ?
As2 Zn1A Pr2 58.68(2) 25_455 13_444 ?
As1 Zn1A Pr2 134.154(17) . 13_444 ?
Zn2 Zn1A Pr2 98.552(15) 25_445 13_444 ?
Zn2 Zn1A Pr2 174.04(4) 25 13_444 ?
Zn2 Zn1A Pr2 98.552(15) 25_455 13_444 ?
Pr2 Zn1A Pr2 76.83(3) 13_554 13_444 ?
Zn1B Zn1A Pr2 45.846(17) . 13_544 ?
As2 Zn1A Pr2 58.68(2) 25 13_544 ?
As2 Zn1A Pr2 58.68(2) 25_445 13_544 ?
As2 Zn1A Pr2 121.53(5) 25_455 13_544 ?
As1 Zn1A Pr2 134.154(17) . 13_544 ?
Zn2 Zn1A Pr2 98.552(15) 25_445 13_544 ?
Zn2 Zn1A Pr2 98.552(15) 25 13_544 ?
Zn2 Zn1A Pr2 174.04(4) 25_455 13_544 ?
Pr2 Zn1A Pr2 76.83(3) 13_554 13_544 ?
Pr2 Zn1A Pr2 76.83(3) 13_444 13_544 ?
Zn1A Zn1B As2 74.5(2) . 25_445 ?
Zn1A Zn1B As2 74.5(2) . 25 ?
As2 Zn1B As2 113.14(18) 25_445 25 ?
Zn1A Zn1B As2 74.5(2) . 25_455 ?
As2 Zn1B As2 113.14(18) 25_445 25_455 ?
As2 Zn1B As2 113.14(18) 25 25_455 ?
Zn1A Zn1B Pr2 113.68(19) . 13_554 ?
As2 Zn1B Pr2 171.8(4) 25_445 13_554 ?
As2 Zn1B Pr2 70.49(3) 25 13_554 ?
As2 Zn1B Pr2 70.49(3) 25_455 13_554 ?
Zn1A Zn1B Pr2 113.68(19) . 13_444 ?
As2 Zn1B Pr2 70.49(3) 25_445 13_444 ?
As2 Zn1B Pr2 171.8(4) 25 13_444 ?
As2 Zn1B Pr2 70.49(3) 25_455 13_444 ?
Pr2 Zn1B Pr2 105.0(2) 13_554 13_444 ?
Zn1A Zn1B Pr2 113.68(19) . 13_544 ?
As2 Zn1B Pr2 70.49(3) 25_445 13_544 ?
As2 Zn1B Pr2 70.49(3) 25 13_544 ?
As2 Zn1B Pr2 171.8(4) 25_455 13_544 ?
Pr2 Zn1B Pr2 105.0(2) 13_554 13_544 ?
Pr2 Zn1B Pr2 105.0(2) 13_444 13_544 ?
Zn1A Zn1B As2 180.0 . . ?
As2 Zn1B As2 105.5(2) 25_445 . ?
As2 Zn1B As2 105.5(2) 25 . ?
As2 Zn1B As2 105.5(2) 25_455 . ?
Pr2 Zn1B As2 66.32(19) 13_554 . ?
Pr2 Zn1B As2 66.32(19) 13_444 . ?
Pr2 Zn1B As2 66.32(19) 13_544 . ?
As2 Zn2 As1 109.15(3) . 25 ?
As2 Zn2 As1 109.15(3) . 25_445 ?
As1 Zn2 As1 109.79(2) 25 25_445 ?
As2 Zn2 As1 109.15(3) . 25_455 ?
As1 Zn2 As1 109.79(2) 25 25_455 ?
As1 Zn2 As1 109.79(2) 25_445 25_455 ?
As2 Zn2 Zn1A 51.81(3) . 25_445 ?
As1 Zn2 Zn1A 125.036(15) 25 25_445 ?
As1 Zn2 Zn1A 57.34(3) 25_445 25_445 ?
As1 Zn2 Zn1A 125.035(15) 25_455 25_445 ?
As2 Zn2 Zn1A 51.81(3) . 25 ?
As1 Zn2 Zn1A 57.34(3) 25 25 ?
As1 Zn2 Zn1A 125.036(15) 25_445 25 ?
As1 Zn2 Zn1A 125.035(14) 25_455 25 ?
Zn1A Zn2 Zn1A 85.79(4) 25_445 25 ?
As2 Zn2 Zn1A 51.81(3) . 25_455 ?
As1 Zn2 Zn1A 125.035(14) 25 25_455 ?
As1 Zn2 Zn1A 125.035(15) 25_445 25_455 ?
As1 Zn2 Zn1A 57.34(3) 25_455 25_455 ?
Zn1A Zn2 Zn1A 85.79(4) 25_445 25_455 ?
Zn1A Zn2 Zn1A 85.79(4) 25 25_455 ?
As2 Zn2 Pr1 137.903(13) . 31 ?
As1 Zn2 Pr1 55.937(16) 25 31 ?
As1 Zn2 Pr1 112.94(4) 25_445 31 ?
As1 Zn2 Pr1 55.938(16) 25_455 31 ?
Zn1A Zn2 Pr1 170.29(3) 25_445 31 ?
Zn1A Zn2 Pr1 101.263(19) 25 31 ?
Zn1A Zn2 Pr1 101.263(19) 25_455 31 ?
As2 Zn2 Pr1 137.903(13) . 31_445 ?
As1 Zn2 Pr1 112.94(4) 25 31_445 ?
As1 Zn2 Pr1 55.937(16) 25_445 31_445 ?
As1 Zn2 Pr1 55.938(16) 25_455 31_445 ?
Zn1A Zn2 Pr1 101.263(19) 25_445 31_445 ?
Zn1A Zn2 Pr1 170.29(3) 25 31_445 ?
Zn1A Zn2 Pr1 101.263(19) 25_455 31_445 ?
Pr1 Zn2 Pr1 70.98(2) 31 31_445 ?
As2 Zn2 Pr1 137.902(13) . 31_545 ?
As1 Zn2 Pr1 55.938(16) 25 31_545 ?
As1 Zn2 Pr1 55.938(16) 25_445 31_545 ?
As1 Zn2 Pr1 112.94(4) 25_455 31_545 ?
Zn1A Zn2 Pr1 101.263(19) 25_445 31_545 ?
Zn1A Zn2 Pr1 101.263(19) 25 31_545 ?
Zn1A Zn2 Pr1 170.29(3) 25_455 31_545 ?
Pr1 Zn2 Pr1 70.98(2) 31 31_545 ?
Pr1 Zn2 Pr1 70.98(2) 31_445 31_545 ?
Zn2 As1 Zn2 109.79(2) 25 25_445 ?
Zn2 As1 Zn2 109.78(2) 25 25_455 ?
Zn2 As1 Zn2 109.78(2) 25_445 25_455 ?
Zn2 As1 Zn1A 70.84(3) 25 . ?
Zn2 As1 Zn1A 70.84(3) 25_445 . ?
Zn2 As1 Zn1A 70.84(3) 25_455 . ?
Zn2 As1 Pr1 161.94(3) 25 13_444 ?
Zn2 As1 Pr1 79.768(17) 25_445 13_444 ?
Zn2 As1 Pr1 79.769(17) 25_455 13_444 ?
Zn1A As1 Pr1 127.221(13) . 13_444 ?
Zn2 As1 Pr1 79.768(17) 25 13_554 ?
Zn2 As1 Pr1 161.94(3) 25_445 13_554 ?
Zn2 As1 Pr1 79.769(17) 25_455 13_554 ?
Zn1A As1 Pr1 127.221(13) . 13_554 ?
Pr1 As1 Pr1 87.201(19) 13_444 13_554 ?
Zn2 As1 Pr1 79.769(17) 25 13_544 ?
Zn2 As1 Pr1 79.769(17) 25_445 13_544 ?
Zn2 As1 Pr1 161.94(3) 25_455 13_544 ?
Zn1A As1 Pr1 127.220(13) . 13_544 ?
Pr1 As1 Pr1 87.201(19) 13_444 13_544 ?
Pr1 As1 Pr1 87.201(19) 13_554 13_544 ?
Zn1A As2 Zn1A 114.10(3) 25 25_445 ?
Zn1A As2 Zn1A 114.10(3) 25 25_455 ?
Zn1A As2 Zn1A 114.10(3) 25_445 25_455 ?
Zn1A As2 Zn1B 122.20(3) 25 25_445 ?
Zn1A As2 Zn1B 29.8(2) 25_445 25_445 ?
Zn1A As2 Zn1B 122.20(3) 25_455 25_445 ?
Zn1A As2 Zn1B 29.8(2) 25 25 ?
Zn1A As2 Zn1B 122.20(3) 25_445 25 ?
Zn1A As2 Zn1B 122.20(3) 25_455 25 ?
Zn1B As2 Zn1B 113.15(18) 25_445 25 ?
Zn1A As2 Zn1B 122.20(3) 25 25_455 ?
Zn1A As2 Zn1B 122.20(3) 25_445 25_455 ?
Zn1A As2 Zn1B 29.8(2) 25_455 25_455 ?
Zn1B As2 Zn1B 113.15(18) 25_445 25_455 ?
Zn1B As2 Zn1B 113.15(18) 25 25_455 ?
Zn1A As2 Zn2 75.68(3) 25 . ?
Zn1A As2 Zn2 75.68(3) 25_445 . ?
Zn1A As2 Zn2 75.68(3) 25_455 . ?
Zn1B As2 Zn2 105.5(2) 25_445 . ?
Zn1B As2 Zn2 105.5(2) 25 . ?
Zn1B As2 Zn2 105.5(2) 25_455 . ?
Zn1A As2 Zn1B 104.32(3) 25 . ?
Zn1A As2 Zn1B 104.32(3) 25_445 . ?
Zn1A As2 Zn1B 104.32(3) 25_455 . ?
Zn1B As2 Zn1B 74.5(2) 25_445 . ?
Zn1B As2 Zn1B 74.5(2) 25 . ?
Zn1B As2 Zn1B 74.5(2) 25_455 . ?
Zn2 As2 Zn1B 180.0 . . ?
Zn1A As2 Pr2 158.72(4) 25 13_444 ?
Zn1A As2 Pr2 75.52(2) 25_445 13_444 ?
Zn1A As2 Pr2 75.52(2) 25_455 13_444 ?
Zn1B As2 Pr2 56.82(12) 25_445 13_444 ?
Zn1B As2 Pr2 128.9(2) 25 13_444 ?
Zn1B As2 Pr2 56.82(12) 25_455 13_444 ?
Zn2 As2 Pr2 125.596(13) . 13_444 ?
Zn1B As2 Pr2 54.404(13) . 13_444 ?
Zn1A As2 Pr2 75.52(2) 25 13_554 ?
Zn1A As2 Pr2 158.72(4) 25_445 13_554 ?
Zn1A As2 Pr2 75.52(2) 25_455 13_554 ?
Zn1B As2 Pr2 128.9(2) 25_445 13_554 ?
Zn1B As2 Pr2 56.82(12) 25 13_554 ?
Zn1B As2 Pr2 56.82(12) 25_455 13_554 ?
Zn2 As2 Pr2 125.596(13) . 13_554 ?
Zn1B As2 Pr2 54.404(13) . 13_554 ?
Pr2 As2 Pr2 89.530(18) 13_444 13_554 ?
Zn1A As2 Pr2 75.52(2) 25 13_544 ?
Zn1A As2 Pr2 75.52(2) 25_445 13_544 ?
Zn1A As2 Pr2 158.72(4) 25_455 13_544 ?
Zn1B As2 Pr2 56.82(12) 25_445 13_544 ?
Zn1B As2 Pr2 56.82(12) 25 13_544 ?
Zn1B As2 Pr2 128.9(2) 25_455 13_544 ?
Zn2 As2 Pr2 125.596(13) . 13_544 ?
Zn1B As2 Pr2 54.404(13) . 13_544 ?
Pr2 As2 Pr2 89.530(18) 13_444 13_544 ?
Pr2 As2 Pr2 89.530(18) 13_554 13_544 ?
Pr1 As3 Pr1 90.187(18) 31_445 31 ?
Pr1 As3 Pr1 90.186(19) 31_445 31_545 ?
Pr1 As3 Pr1 90.186(19) 31 31_545 ?
Pr1 As3 Pr3 178.99(2) 31_445 7 ?
Pr1 As3 Pr3 90.526(10) 31 7 ?
Pr1 As3 Pr3 90.527(10) 31_545 7 ?
Pr1 As3 Pr3 90.526(10) 31_445 7_445 ?
Pr1 As3 Pr3 178.99(2) 31 7_445 ?
Pr1 As3 Pr3 90.527(10) 31_545 7_445 ?
Pr3 As3 Pr3 88.752(17) 7 7_445 ?
Pr1 As3 Pr3 90.527(10) 31_445 7_455 ?
Pr1 As3 Pr3 90.527(10) 31 7_455 ?
Pr1 As3 Pr3 178.99(2) 31_545 7_455 ?
Pr3 As3 Pr3 88.752(17) 7 7_455 ?
Pr3 As3 Pr3 88.752(17) 7_445 7_455 ?
 
_refine_diff_density_max    3.600
_refine_diff_density_min   -2.776
_refine_diff_density_rms    0.260

_shelxl_version_number 2013-4



