#===============================================================================
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
;
Samarium zinc arsenide (4.4/4/7)
;
_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_Sm5-xZn4As7
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic         'samarium zinc arsenide (4.4/4/7)' 
_chemical_name_common             'samarium zinc arsenide (4.4/4/7)' 
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'As7 Sm4.40 Zn4' 
_chemical_formula_structural      'Sm4.40 Zn4 As7' 
_chemical_formula_weight          1447.46

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'
 'Sm'  'Sm'  -0.1638   3.4418
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            164
_space_group_name_H-M_alt         'P -3 m 1'
_space_group_name_Hall            '-P 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, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 
_cell_length_a                    4.1703(6)
_cell_length_b                    4.1703(6)
_cell_length_c                    23.981(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      361.19(12)
_cell_formula_units_Z             1
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     2690 
_cell_measurement_theta_min       5.10 
_cell_measurement_theta_max       32.77 
 
_exptl_crystal_description        irregular 
_exptl_crystal_colour             black 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured'             
_exptl_crystal_density_diffrn     6.654          
_exptl_crystal_F_000              624
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.063
_exptl_crystal_size_mid           0.055
_exptl_crystal_size_min           0.022
_exptl_absorpt_coefficient_mu     39.962
_shelx_estimated_absorpt_T_min    0.187
_shelx_estimated_absorpt_T_max    0.473
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.2066 
_exptl_absorpt_correction_T_max   0.4526 
_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             5171
_diffrn_reflns_av_unetI/netI      0.0208
_diffrn_reflns_av_R_equivalents   0.0418
_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        -36
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_theta_min          1.698
_diffrn_reflns_theta_max          33.220
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.986
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.986
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.986
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              631
_reflns_number_gt                 544
_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)+(0.0261P)²+3.5809P] 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        0.0012(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          631
_refine_ls_number_parameters      30
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0359
_refine_ls_R_factor_gt            0.0281
_refine_ls_wR_factor_ref          0.0668
_refine_ls_wR_factor_gt           0.0634
_refine_ls_goodness_of_fit_ref    1.106
_refine_ls_restrained_S_all       1.106
_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
Sm1 Sm 0.3333 0.6667 0.07107(2) 0.00849(14) Uani 1 6 d S T P . .
Sm2 Sm 0.0000 0.0000 0.21375(2) 0.00943(14) Uani 1 6 d S T P . .
Sm3 Sm 0.0000 0.0000 0.5000 0.0127(6) Uani 0.385(4) 12 d S T . . .
Zn1A Zn 0.3333 0.6667 0.40566(10) 0.0313(5) Uani 0.804(4) 6 d S T P . .
Zn1B Zn 0.3333 0.6667 0.4551(4) 0.0313(5) Uani 0.196(4) 6 d S T P . .
Zn2 Zn 0.3333 0.6667 0.67521(6) 0.0183(3) Uani 1 6 d S T P . .
As1 As 0.3333 0.6667 0.28737(4) 0.0101(2) Uani 1 6 d S T P . .
As2 As 0.3333 0.6667 0.57084(5) 0.0135(2) Uani 1 6 d S T P . .
As3 As 0.3333 0.6667 0.85646(4) 0.0083(2) Uani 1 6 d S T P . .
As4 As 0.0000 0.0000 0.0000 0.0082(3) Uani 1 12 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
Sm1 As4 2.9500(4) . ?
Sm1 As4 2.9500(4) 1_565 ?
Sm1 As4 2.9500(4) 1_665 ?
Sm1 As3 2.9694(7) 7_666 ?
Sm1 As3 2.9694(7) 7_676 ?
Sm1 As3 2.9694(7) 7_566 ?
Sm2 As3 2.9381(7) 7_556 ?
Sm2 As3 2.9381(7) 7_666 ?
Sm2 As3 2.9381(7) 7_566 ?
Sm2 As1 2.9856(7) 1_445 ?
Sm2 As1 2.9857(7) 1_545 ?
Sm2 As1 2.9857(7) . ?
Sm2 Zn2 3.5900(12) 7_666 ?
Sm2 Zn2 3.5900(12) 7_556 ?
Sm2 Zn2 3.5900(12) 7_566 ?
Sm3 Zn1B 2.638(4) . ?
Sm3 Zn1B 2.638(4) 7_666 ?
Sm3 Zn1B 2.638(4) 1_445 ?
Sm3 Zn1B 2.638(4) 7_556 ?
Sm3 Zn1B 2.638(4) 7_566 ?
Sm3 Zn1B 2.638(4) 1_545 ?
Sm3 As2 2.9466(7) 7_556 ?
Sm3 As2 2.9466(7) 7_666 ?
Sm3 As2 2.9466(7) 1_445 ?
Sm3 As2 2.9466(7) 7_566 ?
Sm3 As2 2.9466(7) 1_545 ?
Sm3 As2 2.9467(7) . ?
Zn1A Zn1B 1.185(11) . ?
Zn1A As2 2.4728(7) 7_666 ?
Zn1A As2 2.4729(7) 7_676 ?
Zn1A As2 2.4729(7) 7_566 ?
Zn1A As1 2.837(3) . ?
Zn1A Zn2 3.0916(18) 7_666 ?
Zn1A Zn2 3.0917(18) 7_566 ?
Zn1A Zn2 3.0917(18) 7_676 ?
Zn1A Sm3 3.3039(17) 1_665 ?
Zn1A Sm3 3.3039(17) 1_565 ?
Zn1B As2 2.487(3) 7_666 ?
Zn1B As2 2.487(3) 7_566 ?
Zn1B As2 2.487(3) 7_676 ?
Zn1B Sm3 2.638(4) 1_565 ?
Zn1B Sm3 2.638(4) 1_665 ?
Zn1B As2 2.776(11) . ?
Zn2 As2 2.5030(18) . ?
Zn2 As1 2.5695(7) 7_666 ?
Zn2 As1 2.5696(7) 7_676 ?
Zn2 As1 2.5696(7) 7_566 ?
Zn2 Zn1A 3.0916(18) 7_666 ?
Zn2 Zn1A 3.0916(18) 7_566 ?
Zn2 Zn1A 3.0916(18) 7_676 ?
Zn2 Sm2 3.5900(12) 7_666 ?
Zn2 Sm2 3.5900(12) 7_566 ?
Zn2 Sm2 3.5900(12) 7_556 ?
As1 Zn2 2.5695(7) 7_666 ?
As1 Zn2 2.5695(7) 7_676 ?
As1 Zn2 2.5695(7) 7_566 ?
As1 Sm2 2.9857(7) 1_565 ?
As1 Sm2 2.9857(7) 1_665 ?
As2 Zn1A 2.4728(7) 7_666 ?
As2 Zn1A 2.4728(7) 7_676 ?
As2 Zn1A 2.4728(7) 7_566 ?
As2 Zn1B 2.487(3) 7_666 ?
As2 Zn1B 2.487(3) 7_566 ?
As2 Zn1B 2.487(3) 7_676 ?
As2 Sm3 2.9467(7) 1_565 ?
As2 Sm3 2.9467(7) 1_665 ?
As3 Sm2 2.9381(7) 7_556 ?
As3 Sm2 2.9381(7) 7_566 ?
As3 Sm2 2.9381(7) 7_666 ?
As3 Sm1 2.9693(7) 7_666 ?
As3 Sm1 2.9693(7) 7_676 ?
As3 Sm1 2.9693(7) 7_566 ?
As4 Sm1 2.9500(4) 7 ?
As4 Sm1 2.9500(4) 7_665 ?
As4 Sm1 2.9500(4) 1_445 ?
As4 Sm1 2.9500(4) 1_545 ?
As4 Sm1 2.9500(4) 7_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
As4 Sm1 As4 89.957(14) . 1_565 ?
As4 Sm1 As4 89.957(13) . 1_665 ?
As4 Sm1 As4 89.957(13) 1_565 1_665 ?
As4 Sm1 As3 90.416(13) . 7_666 ?
As4 Sm1 As3 179.47(2) 1_565 7_666 ?
As4 Sm1 As3 90.416(13) 1_665 7_666 ?
As4 Sm1 As3 179.47(2) . 7_676 ?
As4 Sm1 As3 90.415(13) 1_565 7_676 ?
As4 Sm1 As3 90.416(13) 1_665 7_676 ?
As3 Sm1 As3 89.21(3) 7_666 7_676 ?
As4 Sm1 As3 90.416(13) . 7_566 ?
As4 Sm1 As3 90.415(13) 1_565 7_566 ?
As4 Sm1 As3 179.47(2) 1_665 7_566 ?
As3 Sm1 As3 89.21(3) 7_666 7_566 ?
As3 Sm1 As3 89.21(3) 7_676 7_566 ?
As3 Sm2 As3 90.42(3) 7_556 7_666 ?
As3 Sm2 As3 90.42(3) 7_556 7_566 ?
As3 Sm2 As3 90.42(3) 7_666 7_566 ?
As3 Sm2 As1 90.484(18) 7_556 1_445 ?
As3 Sm2 As1 178.71(3) 7_666 1_445 ?
As3 Sm2 As1 90.484(18) 7_566 1_445 ?
As3 Sm2 As1 90.484(17) 7_556 1_545 ?
As3 Sm2 As1 90.484(18) 7_666 1_545 ?
As3 Sm2 As1 178.71(3) 7_566 1_545 ?
As1 Sm2 As1 88.60(3) 1_445 1_545 ?
As3 Sm2 As1 178.71(3) 7_556 . ?
As3 Sm2 As1 90.485(18) 7_666 . ?
As3 Sm2 As1 90.485(18) 7_566 . ?
As1 Sm2 As1 88.60(3) 1_445 . ?
As1 Sm2 As1 88.60(3) 1_545 . ?
As3 Sm2 Zn2 134.419(11) 7_556 7_666 ?
As3 Sm2 Zn2 82.85(2) 7_666 7_666 ?
As3 Sm2 Zn2 134.418(11) 7_566 7_666 ?
As1 Sm2 Zn2 95.87(3) 1_445 7_666 ?
As1 Sm2 Zn2 44.843(11) 1_545 7_666 ?
As1 Sm2 Zn2 44.842(11) . 7_666 ?
As3 Sm2 Zn2 82.85(2) 7_556 7_556 ?
As3 Sm2 Zn2 134.419(11) 7_666 7_556 ?
As3 Sm2 Zn2 134.418(11) 7_566 7_556 ?
As1 Sm2 Zn2 44.842(11) 1_445 7_556 ?
As1 Sm2 Zn2 44.843(11) 1_545 7_556 ?
As1 Sm2 Zn2 95.87(3) . 7_556 ?
Zn2 Sm2 Zn2 71.02(3) 7_666 7_556 ?
As3 Sm2 Zn2 134.418(11) 7_556 7_566 ?
As3 Sm2 Zn2 134.418(11) 7_666 7_566 ?
As3 Sm2 Zn2 82.85(2) 7_566 7_566 ?
As1 Sm2 Zn2 44.843(11) 1_445 7_566 ?
As1 Sm2 Zn2 95.87(3) 1_545 7_566 ?
As1 Sm2 Zn2 44.842(11) . 7_566 ?
Zn2 Sm2 Zn2 71.02(3) 7_666 7_566 ?
Zn2 Sm2 Zn2 71.02(3) 7_556 7_566 ?
Zn1B Sm3 Zn1B 75.5(2) . 7_666 ?
Zn1B Sm3 Zn1B 104.5(2) . 1_445 ?
Zn1B Sm3 Zn1B 180.0 7_666 1_445 ?
Zn1B Sm3 Zn1B 180.0 . 7_556 ?
Zn1B Sm3 Zn1B 104.5(2) 7_666 7_556 ?
Zn1B Sm3 Zn1B 75.5(2) 1_445 7_556 ?
Zn1B Sm3 Zn1B 75.5(2) . 7_566 ?
Zn1B Sm3 Zn1B 104.5(2) 7_666 7_566 ?
Zn1B Sm3 Zn1B 75.5(2) 1_445 7_566 ?
Zn1B Sm3 Zn1B 104.5(2) 7_556 7_566 ?
Zn1B Sm3 Zn1B 104.5(2) . 1_545 ?
Zn1B Sm3 Zn1B 75.5(2) 7_666 1_545 ?
Zn1B Sm3 Zn1B 104.5(2) 1_445 1_545 ?
Zn1B Sm3 Zn1B 75.5(2) 7_556 1_545 ?
Zn1B Sm3 Zn1B 180.0(4) 7_566 1_545 ?
Zn1B Sm3 As2 120.7(2) . 7_556 ?
Zn1B Sm3 As2 127.48(9) 7_666 7_556 ?
Zn1B Sm3 As2 52.52(10) 1_445 7_556 ?
Zn1B Sm3 As2 59.3(2) 7_556 7_556 ?
Zn1B Sm3 As2 127.47(10) 7_566 7_556 ?
Zn1B Sm3 As2 52.53(10) 1_545 7_556 ?
Zn1B Sm3 As2 52.53(9) . 7_666 ?
Zn1B Sm3 As2 59.3(2) 7_666 7_666 ?
Zn1B Sm3 As2 120.7(2) 1_445 7_666 ?
Zn1B Sm3 As2 127.48(10) 7_556 7_666 ?
Zn1B Sm3 As2 127.47(10) 7_566 7_666 ?
Zn1B Sm3 As2 52.53(10) 1_545 7_666 ?
As2 Sm3 As2 90.09(3) 7_556 7_666 ?
Zn1B Sm3 As2 127.47(9) . 1_445 ?
Zn1B Sm3 As2 120.7(2) 7_666 1_445 ?
Zn1B Sm3 As2 59.3(2) 1_445 1_445 ?
Zn1B Sm3 As2 52.52(10) 7_556 1_445 ?
Zn1B Sm3 As2 52.53(10) 7_566 1_445 ?
Zn1B Sm3 As2 127.47(10) 1_545 1_445 ?
As2 Sm3 As2 89.91(3) 7_556 1_445 ?
As2 Sm3 As2 180.0 7_666 1_445 ?
Zn1B Sm3 As2 52.53(10) . 7_566 ?
Zn1B Sm3 As2 127.47(10) 7_666 7_566 ?
Zn1B Sm3 As2 52.53(10) 1_445 7_566 ?
Zn1B Sm3 As2 127.47(10) 7_556 7_566 ?
Zn1B Sm3 As2 59.3(2) 7_566 7_566 ?
Zn1B Sm3 As2 120.7(2) 1_545 7_566 ?
As2 Sm3 As2 90.09(3) 7_556 7_566 ?
As2 Sm3 As2 90.09(3) 7_666 7_566 ?
As2 Sm3 As2 89.91(3) 1_445 7_566 ?
Zn1B Sm3 As2 127.47(10) . 1_545 ?
Zn1B Sm3 As2 52.53(10) 7_666 1_545 ?
Zn1B Sm3 As2 127.47(10) 1_445 1_545 ?
Zn1B Sm3 As2 52.53(10) 7_556 1_545 ?
Zn1B Sm3 As2 120.7(2) 7_566 1_545 ?
Zn1B Sm3 As2 59.3(2) 1_545 1_545 ?
As2 Sm3 As2 89.91(3) 7_556 1_545 ?
As2 Sm3 As2 89.91(3) 7_666 1_545 ?
As2 Sm3 As2 90.09(3) 1_445 1_545 ?
As2 Sm3 As2 180.00(3) 7_566 1_545 ?
Zn1B Sm3 As2 59.3(2) . . ?
Zn1B Sm3 As2 52.52(9) 7_666 . ?
Zn1B Sm3 As2 127.48(10) 1_445 . ?
Zn1B Sm3 As2 120.7(2) 7_556 . ?
Zn1B Sm3 As2 52.53(10) 7_566 . ?
Zn1B Sm3 As2 127.47(10) 1_545 . ?
As2 Sm3 As2 180.0 7_556 . ?
As2 Sm3 As2 89.91(3) 7_666 . ?
As2 Sm3 As2 90.09(3) 1_445 . ?
As2 Sm3 As2 89.91(3) 7_566 . ?
As2 Sm3 As2 90.09(3) 1_545 . ?
Zn1B Zn1A As2 76.82(6) . 7_666 ?
Zn1B Zn1A As2 76.82(6) . 7_676 ?
As2 Zn1A As2 114.96(5) 7_666 7_676 ?
Zn1B Zn1A As2 76.82(6) . 7_566 ?
As2 Zn1A As2 114.96(5) 7_666 7_566 ?
As2 Zn1A As2 114.96(5) 7_676 7_566 ?
Zn1B Zn1A As1 180.0 . . ?
As2 Zn1A As1 103.18(6) 7_666 . ?
As2 Zn1A As1 103.18(6) 7_676 . ?
As2 Zn1A As1 103.18(6) 7_566 . ?
Zn1B Zn1A Zn2 128.85(4) . 7_666 ?
As2 Zn1A Zn2 52.03(4) 7_666 7_666 ?
As2 Zn1A Zn2 121.48(4) 7_676 7_666 ?
As2 Zn1A Zn2 121.48(4) 7_566 7_666 ?
As1 Zn1A Zn2 51.15(4) . 7_666 ?
Zn1B Zn1A Zn2 128.85(4) . 7_566 ?
As2 Zn1A Zn2 121.48(4) 7_666 7_566 ?
As2 Zn1A Zn2 121.48(4) 7_676 7_566 ?
As2 Zn1A Zn2 52.03(4) 7_566 7_566 ?
As1 Zn1A Zn2 51.15(4) . 7_566 ?
Zn2 Zn1A Zn2 84.82(6) 7_666 7_566 ?
Zn1B Zn1A Zn2 128.85(4) . 7_676 ?
As2 Zn1A Zn2 121.48(4) 7_666 7_676 ?
As2 Zn1A Zn2 52.03(4) 7_676 7_676 ?
As2 Zn1A Zn2 121.48(4) 7_566 7_676 ?
As1 Zn1A Zn2 51.15(4) . 7_676 ?
Zn2 Zn1A Zn2 84.82(6) 7_666 7_676 ?
Zn2 Zn1A Zn2 84.82(6) 7_566 7_676 ?
Zn1B Zn1A Sm3 46.78(3) . 1_665 ?
As2 Zn1A Sm3 59.28(4) 7_666 1_665 ?
As2 Zn1A Sm3 59.28(4) 7_676 1_665 ?
As2 Zn1A Sm3 123.60(9) 7_566 1_665 ?
As1 Zn1A Sm3 133.22(3) . 1_665 ?
Zn2 Zn1A Sm3 98.383(18) 7_666 1_665 ?
Zn2 Zn1A Sm3 175.63(7) 7_566 1_665 ?
Zn2 Zn1A Sm3 98.383(18) 7_676 1_665 ?
Zn1B Zn1A Sm3 46.78(3) . 1_565 ?
As2 Zn1A Sm3 123.60(9) 7_666 1_565 ?
As2 Zn1A Sm3 59.28(4) 7_676 1_565 ?
As2 Zn1A Sm3 59.28(4) 7_566 1_565 ?
As1 Zn1A Sm3 133.22(3) . 1_565 ?
Zn2 Zn1A Sm3 175.63(7) 7_666 1_565 ?
Zn2 Zn1A Sm3 98.382(18) 7_566 1_565 ?
Zn2 Zn1A Sm3 98.382(18) 7_676 1_565 ?
Sm3 Zn1A Sm3 78.27(5) 1_665 1_565 ?
Zn1B Zn1A Sm3 46.78(3) . . ?
As2 Zn1A Sm3 59.28(4) 7_666 . ?
As2 Zn1A Sm3 123.60(9) 7_676 . ?
As2 Zn1A Sm3 59.28(4) 7_566 . ?
As1 Zn1A Sm3 133.22(3) . . ?
Zn2 Zn1A Sm3 98.383(18) 7_666 . ?
Zn2 Zn1A Sm3 98.383(18) 7_566 . ?
Zn2 Zn1A Sm3 175.63(7) 7_676 . ?
Sm3 Zn1A Sm3 78.27(5) 1_665 . ?
Sm3 Zn1A Sm3 78.27(5) 1_565 . ?
Zn1A Zn1B As2 75.5(2) . 7_666 ?
Zn1A Zn1B As2 75.5(2) . 7_566 ?
As2 Zn1B As2 113.98(19) 7_666 7_566 ?
Zn1A Zn1B As2 75.5(2) . 7_676 ?
As2 Zn1B As2 113.98(19) 7_666 7_676 ?
As2 Zn1B As2 113.98(19) 7_566 7_676 ?
Zn1A Zn1B Sm3 114.1(2) . 1_565 ?
As2 Zn1B Sm3 170.4(4) 7_666 1_565 ?
As2 Zn1B Sm3 70.13(4) 7_566 1_565 ?
As2 Zn1B Sm3 70.13(4) 7_676 1_565 ?
Zn1A Zn1B Sm3 114.1(2) . 1_665 ?
As2 Zn1B Sm3 70.13(4) 7_666 1_665 ?
As2 Zn1B Sm3 170.4(4) 7_566 1_665 ?
As2 Zn1B Sm3 70.13(4) 7_676 1_665 ?
Sm3 Zn1B Sm3 104.5(2) 1_565 1_665 ?
Zn1A Zn1B Sm3 114.1(2) . . ?
As2 Zn1B Sm3 70.13(4) 7_666 . ?
As2 Zn1B Sm3 70.13(4) 7_566 . ?
As2 Zn1B Sm3 170.4(4) 7_676 . ?
Sm3 Zn1B Sm3 104.5(2) 1_565 . ?
Sm3 Zn1B Sm3 104.5(2) 1_665 . ?
Zn1A Zn1B As2 180.0 . . ?
As2 Zn1B As2 104.5(2) 7_666 . ?
As2 Zn1B As2 104.5(2) 7_566 . ?
As2 Zn1B As2 104.5(2) 7_676 . ?
Sm3 Zn1B As2 65.9(2) 1_565 . ?
Sm3 Zn1B As2 65.9(2) 1_665 . ?
Sm3 Zn1B As2 65.9(2) . . ?
As2 Zn2 As1 110.44(4) . 7_666 ?
As2 Zn2 As1 110.44(4) . 7_676 ?
As1 Zn2 As1 108.48(4) 7_666 7_676 ?
As2 Zn2 As1 110.44(4) . 7_566 ?
As1 Zn2 As1 108.48(4) 7_666 7_566 ?
As1 Zn2 As1 108.48(4) 7_676 7_566 ?
As2 Zn2 Zn1A 51.15(4) . 7_666 ?
As1 Zn2 Zn1A 59.29(4) 7_666 7_666 ?
As1 Zn2 Zn1A 125.73(2) 7_676 7_666 ?
As1 Zn2 Zn1A 125.73(2) 7_566 7_666 ?
As2 Zn2 Zn1A 51.15(4) . 7_566 ?
As1 Zn2 Zn1A 125.73(2) 7_666 7_566 ?
As1 Zn2 Zn1A 125.73(2) 7_676 7_566 ?
As1 Zn2 Zn1A 59.29(4) 7_566 7_566 ?
Zn1A Zn2 Zn1A 84.82(6) 7_666 7_566 ?
As2 Zn2 Zn1A 51.15(4) . 7_676 ?
As1 Zn2 Zn1A 125.73(2) 7_666 7_676 ?
As1 Zn2 Zn1A 59.29(4) 7_676 7_676 ?
As1 Zn2 Zn1A 125.73(2) 7_566 7_676 ?
Zn1A Zn2 Zn1A 84.82(6) 7_666 7_676 ?
Zn1A Zn2 Zn1A 84.82(6) 7_566 7_676 ?
As2 Zn2 Sm2 137.881(17) . 7_666 ?
As1 Zn2 Sm2 55.02(2) 7_666 7_666 ?
As1 Zn2 Sm2 55.02(2) 7_676 7_666 ?
As1 Zn2 Sm2 111.68(5) 7_566 7_666 ?
Zn1A Zn2 Sm2 101.78(3) 7_666 7_666 ?
Zn1A Zn2 Sm2 170.97(5) 7_566 7_666 ?
Zn1A Zn2 Sm2 101.78(3) 7_676 7_666 ?
As2 Zn2 Sm2 137.881(17) . 7_566 ?
As1 Zn2 Sm2 111.68(5) 7_666 7_566 ?
As1 Zn2 Sm2 55.02(2) 7_676 7_566 ?
As1 Zn2 Sm2 55.02(2) 7_566 7_566 ?
Zn1A Zn2 Sm2 170.97(5) 7_666 7_566 ?
Zn1A Zn2 Sm2 101.78(3) 7_566 7_566 ?
Zn1A Zn2 Sm2 101.78(3) 7_676 7_566 ?
Sm2 Zn2 Sm2 71.02(3) 7_666 7_566 ?
As2 Zn2 Sm2 137.881(17) . 7_556 ?
As1 Zn2 Sm2 55.02(2) 7_666 7_556 ?
As1 Zn2 Sm2 111.68(5) 7_676 7_556 ?
As1 Zn2 Sm2 55.02(2) 7_566 7_556 ?
Zn1A Zn2 Sm2 101.78(3) 7_666 7_556 ?
Zn1A Zn2 Sm2 101.78(3) 7_566 7_556 ?
Zn1A Zn2 Sm2 170.97(5) 7_676 7_556 ?
Sm2 Zn2 Sm2 71.02(3) 7_666 7_556 ?
Sm2 Zn2 Sm2 71.02(3) 7_566 7_556 ?
Zn2 As1 Zn2 108.49(4) 7_666 7_676 ?
Zn2 As1 Zn2 108.49(4) 7_666 7_566 ?
Zn2 As1 Zn2 108.48(4) 7_676 7_566 ?
Zn2 As1 Zn1A 69.56(4) 7_666 . ?
Zn2 As1 Zn1A 69.56(4) 7_676 . ?
Zn2 As1 Zn1A 69.56(4) 7_566 . ?
Zn2 As1 Sm2 164.19(5) 7_666 1_565 ?
Zn2 As1 Sm2 80.14(2) 7_676 1_565 ?
Zn2 As1 Sm2 80.14(2) 7_566 1_565 ?
Zn1A As1 Sm2 126.251(18) . 1_565 ?
Zn2 As1 Sm2 80.14(2) 7_666 1_665 ?
Zn2 As1 Sm2 80.14(2) 7_676 1_665 ?
Zn2 As1 Sm2 164.19(5) 7_566 1_665 ?
Zn1A As1 Sm2 126.251(18) . 1_665 ?
Sm2 As1 Sm2 88.60(3) 1_565 1_665 ?
Zn2 As1 Sm2 80.14(2) 7_666 . ?
Zn2 As1 Sm2 164.19(5) 7_676 . ?
Zn2 As1 Sm2 80.14(2) 7_566 . ?
Zn1A As1 Sm2 126.252(18) . . ?
Sm2 As1 Sm2 88.60(3) 1_565 . ?
Sm2 As1 Sm2 88.60(3) 1_665 . ?
Zn1A As2 Zn1A 114.97(5) 7_666 7_676 ?
Zn1A As2 Zn1A 114.97(5) 7_666 7_566 ?
Zn1A As2 Zn1A 114.96(5) 7_676 7_566 ?
Zn1A As2 Zn1B 27.6(2) 7_666 7_666 ?
Zn1A As2 Zn1B 121.89(3) 7_676 7_666 ?
Zn1A As2 Zn1B 121.89(3) 7_566 7_666 ?
Zn1A As2 Zn1B 121.89(3) 7_666 7_566 ?
Zn1A As2 Zn1B 121.89(3) 7_676 7_566 ?
Zn1A As2 Zn1B 27.6(2) 7_566 7_566 ?
Zn1B As2 Zn1B 113.98(19) 7_666 7_566 ?
Zn1A As2 Zn1B 121.89(3) 7_666 7_676 ?
Zn1A As2 Zn1B 27.6(2) 7_676 7_676 ?
Zn1A As2 Zn1B 121.89(3) 7_566 7_676 ?
Zn1B As2 Zn1B 113.98(19) 7_666 7_676 ?
Zn1B As2 Zn1B 113.98(19) 7_566 7_676 ?
Zn1A As2 Zn2 76.82(6) 7_666 . ?
Zn1A As2 Zn2 76.82(6) 7_676 . ?
Zn1A As2 Zn2 76.82(6) 7_566 . ?
Zn1B As2 Zn2 104.5(2) 7_666 . ?
Zn1B As2 Zn2 104.5(2) 7_566 . ?
Zn1B As2 Zn2 104.5(2) 7_676 . ?
Zn1A As2 Zn1B 103.18(6) 7_666 . ?
Zn1A As2 Zn1B 103.18(6) 7_676 . ?
Zn1A As2 Zn1B 103.18(6) 7_566 . ?
Zn1B As2 Zn1B 75.5(2) 7_666 . ?
Zn1B As2 Zn1B 75.5(2) 7_566 . ?
Zn1B As2 Zn1B 75.5(2) 7_676 . ?
Zn2 As2 Zn1B 180.0 . . ?
Zn1A As2 Sm3 74.55(4) 7_666 . ?
Zn1A As2 Sm3 157.97(7) 7_676 . ?
Zn1A As2 Sm3 74.55(4) 7_566 . ?
Zn1B As2 Sm3 57.34(13) 7_666 . ?
Zn1B As2 Sm3 57.34(13) 7_566 . ?
Zn1B As2 Sm3 130.3(2) 7_676 . ?
Zn2 As2 Sm3 125.204(18) . . ?
Zn1B As2 Sm3 54.796(18) . . ?
Zn1A As2 Sm3 157.97(7) 7_666 1_565 ?
Zn1A As2 Sm3 74.55(4) 7_676 1_565 ?
Zn1A As2 Sm3 74.55(4) 7_566 1_565 ?
Zn1B As2 Sm3 130.3(2) 7_666 1_565 ?
Zn1B As2 Sm3 57.34(13) 7_566 1_565 ?
Zn1B As2 Sm3 57.34(13) 7_676 1_565 ?
Zn2 As2 Sm3 125.204(18) . 1_565 ?
Zn1B As2 Sm3 54.796(18) . 1_565 ?
Sm3 As2 Sm3 90.08(3) . 1_565 ?
Zn1A As2 Sm3 74.55(4) 7_666 1_665 ?
Zn1A As2 Sm3 74.55(4) 7_676 1_665 ?
Zn1A As2 Sm3 157.97(7) 7_566 1_665 ?
Zn1B As2 Sm3 57.34(13) 7_666 1_665 ?
Zn1B As2 Sm3 130.3(2) 7_566 1_665 ?
Zn1B As2 Sm3 57.34(13) 7_676 1_665 ?
Zn2 As2 Sm3 125.204(18) . 1_665 ?
Zn1B As2 Sm3 54.796(18) . 1_665 ?
Sm3 As2 Sm3 90.08(3) . 1_665 ?
Sm3 As2 Sm3 90.08(3) 1_565 1_665 ?
Sm2 As3 Sm2 90.42(3) 7_556 7_566 ?
Sm2 As3 Sm2 90.42(3) 7_556 7_666 ?
Sm2 As3 Sm2 90.42(3) 7_566 7_666 ?
Sm2 As3 Sm1 90.181(11) 7_556 7_666 ?
Sm2 As3 Sm1 179.15(3) 7_566 7_666 ?
Sm2 As3 Sm1 90.181(11) 7_666 7_666 ?
Sm2 As3 Sm1 179.15(3) 7_556 7_676 ?
Sm2 As3 Sm1 90.181(11) 7_566 7_676 ?
Sm2 As3 Sm1 90.181(11) 7_666 7_676 ?
Sm1 As3 Sm1 89.21(3) 7_666 7_676 ?
Sm2 As3 Sm1 90.181(11) 7_556 7_566 ?
Sm2 As3 Sm1 90.181(11) 7_566 7_566 ?
Sm2 As3 Sm1 179.15(3) 7_666 7_566 ?
Sm1 As3 Sm1 89.21(3) 7_666 7_566 ?
Sm1 As3 Sm1 89.21(3) 7_676 7_566 ?
Sm1 As4 Sm1 180.0 . 7 ?
Sm1 As4 Sm1 90.043(13) . 7_665 ?
Sm1 As4 Sm1 89.956(13) 7 7_665 ?
Sm1 As4 Sm1 89.957(14) . 1_445 ?
Sm1 As4 Sm1 90.044(13) 7 1_445 ?
Sm1 As4 Sm1 180.000(15) 7_665 1_445 ?
Sm1 As4 Sm1 89.957(13) . 1_545 ?
Sm1 As4 Sm1 90.044(13) 7 1_545 ?
Sm1 As4 Sm1 90.044(13) 7_665 1_545 ?
Sm1 As4 Sm1 89.956(13) 1_445 1_545 ?
Sm1 As4 Sm1 90.043(13) . 7_565 ?
Sm1 As4 Sm1 89.956(13) 7 7_565 ?
Sm1 As4 Sm1 89.956(13) 7_665 7_565 ?
Sm1 As4 Sm1 90.044(13) 1_445 7_565 ?
Sm1 As4 Sm1 180.000(15) 1_545 7_565 ?
 
_refine_diff_density_max    4.072
_refine_diff_density_min   -3.341
_refine_diff_density_rms    0.361

_shelxl_version_number 2013-4



