# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 879794'
#TrackingRef 'cif of 1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H24 Eu Ge N5 O Se4'
_chemical_formula_sum            'C8 H24 Eu Ge N5 O Se4'
_chemical_formula_weight         746.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.384(3)
_cell_length_b                   11.697(3)
_cell_length_c                   12.965(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.107(7)
_cell_angle_gamma                90.00
_cell_volume                     1873.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4982
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    12.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1856
_exptl_absorpt_correction_T_max  0.3357
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14459
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3396
_reflns_number_gt                2704
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1612P)^2^+72.9765P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3396
_refine_ls_number_parameters     183
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.5789(2) 0.0546(2) 0.3726(2) 0.0512(8) Uani 1 1 d . . .
Se1 Se 0.73656(18) -0.0484(2) 0.39661(18) 0.0403(6) Uani 1 1 d . . .
Se2 Se 0.4284(2) -0.0693(3) 0.3588(3) 0.0546(10) Uani 1 1 d . . .
Se3 Se 0.4506(3) -0.1895(3) 0.4979(3) 0.0591(10) Uani 1 1 d . . .
Se4 Se 0.5475(4) 0.1657(3) 0.2268(3) 0.0594(12) Uani 1 1 d . . .
Eu1 Eu 0.94477(9) 0.08210(9) 0.38068(8) 0.0348(5) Uani 1 1 d . . .
O1 O 1.0046(12) 0.0982(11) 0.5507(11) 0.033(3) Uani 1 1 d . . .
H1 H 1.0084 0.1663 0.5877 0.040 Uiso 1 1 calc R . .
N1 N 0.8413(17) 0.1688(17) 0.2179(14) 0.051(5) Uani 1 1 d D . .
H1A H 0.7700 0.1670 0.2271 0.061 Uiso 1 1 calc R . .
H1B H 0.8607 0.2426 0.2129 0.061 Uiso 1 1 calc R . .
N2 N 0.9675(16) -0.0341(18) 0.2138(15) 0.050(5) Uani 1 1 d D . .
H2 H 0.9653 -0.1093 0.2313 0.060 Uiso 1 1 calc R . .
N3 N 1.1460(16) 0.0636(18) 0.3346(17) 0.049(5) Uani 1 1 d . . .
H3 H 1.1822 0.0385 0.3938 0.058 Uiso 1 1 calc R . .
N4 N 1.0435(16) 0.2767(17) 0.3646(16) 0.047(5) Uani 1 1 d . . .
H4 H 1.0302 0.2995 0.2977 0.056 Uiso 1 1 calc R . .
N5 N 0.836(2) 0.254(2) 0.4455(19) 0.061(6) Uani 1 1 d . . .
H5A H 0.7676 0.2496 0.4166 0.073 Uiso 1 1 calc R . .
H5B H 0.8326 0.2473 0.5144 0.073 Uiso 1 1 calc R . .
C1 C 0.859(2) 0.111(2) 0.1180(17) 0.070(9) Uani 1 1 d D . .
H1C H 0.9216 0.1448 0.0882 0.084 Uiso 1 1 calc R . .
H1D H 0.7966 0.1224 0.0698 0.084 Uiso 1 1 calc R . .
C2 C 0.878(2) -0.014(2) 0.135(2) 0.062(7) Uani 1 1 d D . .
H2A H 0.8127 -0.0494 0.1575 0.075 Uiso 1 1 calc R . .
H2B H 0.8949 -0.0501 0.0708 0.075 Uiso 1 1 calc R . .
C3 C 1.071(3) -0.014(3) 0.171(2) 0.075(9) Uani 1 1 d . . .
H3A H 1.0736 0.0626 0.1437 0.090 Uiso 1 1 calc R . .
H3B H 1.0809 -0.0679 0.1157 0.090 Uiso 1 1 calc R . .
C4 C 1.159(2) -0.030(3) 0.258(2) 0.075(10) Uani 1 1 d . . .
H4A H 1.1525 -0.1044 0.2901 0.090 Uiso 1 1 calc R . .
H4B H 1.2303 -0.0257 0.2304 0.090 Uiso 1 1 calc R . .
C5 C 1.199(3) 0.173(3) 0.311(2) 0.073(9) Uani 1 1 d . . .
H5C H 1.2770 0.1653 0.3218 0.087 Uiso 1 1 calc R . .
H5D H 1.1811 0.1944 0.2398 0.087 Uiso 1 1 calc R . .
C6 C 1.161(2) 0.262(2) 0.381(3) 0.064(8) Uani 1 1 d . . .
H6A H 1.1795 0.2399 0.4518 0.076 Uiso 1 1 calc R . .
H6B H 1.1967 0.3333 0.3676 0.076 Uiso 1 1 calc R . .
C7 C 1.000(3) 0.365(2) 0.428(3) 0.074(9) Uani 1 1 d . . .
H7A H 1.0260 0.4386 0.4056 0.088 Uiso 1 1 calc R . .
H7B H 1.0270 0.3535 0.4989 0.088 Uiso 1 1 calc R . .
C8 C 0.881(3) 0.367(2) 0.422(3) 0.072(9) Uani 1 1 d . . .
H8A H 0.8539 0.3905 0.3534 0.087 Uiso 1 1 calc R . .
H8B H 0.8573 0.4226 0.4711 0.087 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.0409(15) 0.0385(14) 0.074(2) -0.0121(13) 0.0020(13) 0.0021(11)
Se1 0.0360(12) 0.0388(12) 0.0458(14) 0.0029(10) 0.0008(10) -0.0014(10)
Se2 0.0543(15) 0.0537(19) 0.0558(3) -0.0025(16) 0.0029(15) -0.0035(13)
Se3 0.0585(2) 0.0591(18) 0.0554(2) -0.0068(16) 0.0039(18) 0.0035(16)
Se4 0.0587(3) 0.0588(2) 0.0613(3) -0.0049(2) 0.0022(2) 0.0037(2)
Eu1 0.0375(7) 0.0308(7) 0.0354(7) 0.0011(4) -0.0017(5) 0.0003(4)
O1 0.042(8) 0.023(7) 0.035(8) 0.002(6) 0.002(6) 0.001(6)
N1 0.054(12) 0.046(12) 0.050(12) 0.013(10) -0.003(10) -0.001(10)
N2 0.055(13) 0.042(11) 0.047(12) -0.002(9) -0.024(10) -0.001(10)
N3 0.038(11) 0.055(13) 0.051(12) -0.011(10) -0.010(9) 0.004(9)
N4 0.052(12) 0.040(11) 0.048(12) 0.013(9) -0.001(9) 0.006(9)
N5 0.065(14) 0.059(14) 0.059(14) 0.004(11) 0.013(11) 0.014(12)
C1 0.067(19) 0.09(2) 0.045(16) -0.011(15) -0.028(14) 0.018(17)
C2 0.08(2) 0.056(17) 0.049(15) -0.013(13) -0.001(14) -0.007(15)
C3 0.10(2) 0.08(2) 0.053(18) -0.008(16) 0.033(17) 0.000(19)
C4 0.041(14) 0.14(3) 0.047(16) -0.017(18) -0.004(12) 0.034(17)
C5 0.07(2) 0.08(2) 0.057(18) 0.022(17) -0.023(15) 0.005(18)
C6 0.043(14) 0.046(15) 0.10(2) 0.018(16) -0.015(15) -0.018(12)
C7 0.065(19) 0.040(15) 0.11(3) -0.001(17) -0.013(18) 0.013(14)
C8 0.09(2) 0.036(14) 0.09(2) -0.010(15) -0.005(18) 0.016(15)

_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
Ge1 Se1 2.297(4) . ?
Ge1 Se4 2.303(5) . ?
Ge1 Se3 2.351(4) 3_656 ?
Ge1 Se2 2.358(4) . ?
Se1 Eu1 3.017(3) . ?
Se2 Se3 2.287(5) . ?
Se3 Ge1 2.351(4) 3_656 ?
Eu1 O1 2.282(14) . ?
Eu1 O1 2.356(13) 3_756 ?
Eu1 N2 2.59(2) . ?
Eu1 N5 2.59(2) . ?
Eu1 N1 2.596(19) . ?
Eu1 N4 2.60(2) . ?
Eu1 N3 2.61(2) . ?
Eu1 Eu1 3.811(2) 3_756 ?
O1 Eu1 2.356(13) 3_756 ?
O1 H1 0.9300 . ?
N1 C1 1.490(18) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.45(4) . ?
N2 C2 1.467(18) . ?
N2 H2 0.9100 . ?
N3 C5 1.48(4) . ?
N3 C4 1.50(4) . ?
N3 H3 0.9100 . ?
N4 C7 1.44(4) . ?
N4 C6 1.46(3) . ?
N4 H4 0.9100 . ?
N5 C8 1.48(4) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
C1 C2 1.503(18) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.52(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.47(4) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.47(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
Se1 Ge1 Se4 119.95(17) . . ?
Se1 Ge1 Se3 115.42(16) . 3_656 ?
Se4 Ge1 Se3 100.46(17) . 3_656 ?
Se1 Ge1 Se2 110.32(15) . . ?
Se4 Ge1 Se2 101.45(19) . . ?
Se3 Ge1 Se2 107.72(16) 3_656 . ?
Ge1 Se1 Eu1 116.59(11) . . ?
Se3 Se2 Ge1 105.55(18) . . ?
Se2 Se3 Ge1 97.75(16) . 3_656 ?
O1 Eu1 O1 69.5(6) . 3_756 ?
O1 Eu1 N2 143.5(5) . . ?
O1 Eu1 N2 78.7(6) 3_756 . ?
O1 Eu1 N5 76.3(7) . . ?
O1 Eu1 N5 134.5(6) 3_756 . ?
N2 Eu1 N5 140.2(7) . . ?
O1 Eu1 N1 149.4(5) . . ?
O1 Eu1 N1 139.4(6) 3_756 . ?
N2 Eu1 N1 66.5(6) . . ?
N5 Eu1 N1 73.9(7) . . ?
O1 Eu1 N4 83.3(6) . . ?
O1 Eu1 N4 134.4(5) 3_756 . ?
N2 Eu1 N4 108.2(7) . . ?
N5 Eu1 N4 66.9(7) . . ?
N1 Eu1 N4 78.5(6) . . ?
O1 Eu1 N3 88.8(6) . . ?
O1 Eu1 N3 77.3(6) 3_756 . ?
N2 Eu1 N3 66.6(6) . . ?
N5 Eu1 N3 131.7(7) . . ?
N1 Eu1 N3 105.6(7) . . ?
N4 Eu1 N3 65.9(6) . . ?
O1 Eu1 Se1 101.3(4) . . ?
O1 Eu1 Se1 74.2(4) 3_756 . ?
N2 Eu1 Se1 86.3(5) . . ?
N5 Eu1 Se1 84.4(6) . . ?
N1 Eu1 Se1 83.0(5) . . ?
N4 Eu1 Se1 149.1(4) . . ?
N3 Eu1 Se1 143.9(5) . . ?
O1 Eu1 Eu1 35.4(3) . 3_756 ?
O1 Eu1 Eu1 34.1(3) 3_756 3_756 ?
N2 Eu1 Eu1 111.1(4) . 3_756 ?
N5 Eu1 Eu1 107.0(5) . 3_756 ?
N1 Eu1 Eu1 169.9(5) . 3_756 ?
N4 Eu1 Eu1 111.3(4) . 3_756 ?
N3 Eu1 Eu1 81.4(5) . 3_756 ?
Se1 Eu1 Eu1 87.03(6) . 3_756 ?
Eu1 O1 Eu1 110.5(6) . 3_756 ?
Eu1 O1 H1 124.8 . . ?
Eu1 O1 H1 124.8 3_756 . ?
C1 N1 Eu1 115.8(14) . . ?
C1 N1 H1A 108.3 . . ?
Eu1 N1 H1A 108.3 . . ?
C1 N1 H1B 108.3 . . ?
Eu1 N1 H1B 108.3 . . ?
H1A N1 H1B 107.4 . . ?
C3 N2 C2 111(2) . . ?
C3 N2 Eu1 112.7(16) . . ?
C2 N2 Eu1 112.1(16) . . ?
C3 N2 H2 106.9 . . ?
C2 N2 H2 106.9 . . ?
Eu1 N2 H2 106.9 . . ?
C5 N3 C4 115(2) . . ?
C5 N3 Eu1 114.8(17) . . ?
C4 N3 Eu1 111.5(15) . . ?
C5 N3 H3 104.7 . . ?
C4 N3 H3 104.7 . . ?
Eu1 N3 H3 104.7 . . ?
C7 N4 C6 114(2) . . ?
C7 N4 Eu1 112.6(17) . . ?
C6 N4 Eu1 110.5(14) . . ?
C7 N4 H4 106.2 . . ?
C6 N4 H4 106.2 . . ?
Eu1 N4 H4 106.2 . . ?
C8 N5 Eu1 114.4(18) . . ?
C8 N5 H5A 108.7 . . ?
Eu1 N5 H5A 108.7 . . ?
C8 N5 H5B 108.7 . . ?
Eu1 N5 H5B 108.7 . . ?
H5A N5 H5B 107.6 . . ?
N1 C1 C2 110(2) . . ?
N1 C1 H1C 109.6 . . ?
C2 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.2 . . ?
N2 C2 C1 111.0(19) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 108(2) . . ?
N2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N3 C4 C3 107(2) . . ?
N3 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
N3 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C6 C5 N3 109(3) . . ?
C6 C5 H5C 110.0 . . ?
N3 C5 H5C 110.0 . . ?
C6 C5 H5D 110.0 . . ?
N3 C5 H5D 110.0 . . ?
H5C C5 H5D 108.4 . . ?
N4 C6 C5 111(2) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 113(2) . . ?
N4 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N4 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 N5 112(2) . . ?
C7 C8 H8A 109.3 . . ?
N5 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
N5 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se4 Ge1 Se1 Eu1 52.6(2) . . . . ?
Se3 Ge1 Se1 Eu1 -67.8(2) 3_656 . . . ?
Se2 Ge1 Se1 Eu1 169.87(14) . . . . ?
Se1 Ge1 Se2 Se3 50.4(2) . . . . ?
Se4 Ge1 Se2 Se3 178.61(17) . . . . ?
Se3 Ge1 Se2 Se3 -76.4(2) 3_656 . . . ?
Ge1 Se2 Se3 Ge1 69.11(19) . . . 3_656 ?
Ge1 Se1 Eu1 O1 104.1(4) . . . . ?
Ge1 Se1 Eu1 O1 168.8(4) . . . 3_756 ?
Ge1 Se1 Eu1 N2 -111.9(4) . . . . ?
Ge1 Se1 Eu1 N5 29.3(6) . . . . ?
Ge1 Se1 Eu1 N1 -45.1(5) . . . . ?
Ge1 Se1 Eu1 N4 8.3(9) . . . . ?
Ge1 Se1 Eu1 N3 -152.2(8) . . . . ?
Ge1 Se1 Eu1 Eu1 136.70(13) . . . 3_756 ?
O1 Eu1 O1 Eu1 0.0 3_756 . . 3_756 ?
N2 Eu1 O1 Eu1 -31.0(13) . . . 3_756 ?
N5 Eu1 O1 Eu1 149.5(8) . . . 3_756 ?
N1 Eu1 O1 Eu1 163.6(10) . . . 3_756 ?
N4 Eu1 O1 Eu1 -142.8(7) . . . 3_756 ?
N3 Eu1 O1 Eu1 -76.9(7) . . . 3_756 ?
Se1 Eu1 O1 Eu1 68.2(5) . . . 3_756 ?
O1 Eu1 N1 C1 165.4(17) . . . . ?
O1 Eu1 N1 C1 -39(2) 3_756 . . . ?
N2 Eu1 N1 C1 -5.2(18) . . . . ?
N5 Eu1 N1 C1 180(2) . . . . ?
N4 Eu1 N1 C1 110.7(19) . . . . ?
N3 Eu1 N1 C1 50.0(19) . . . . ?
Se1 Eu1 N1 C1 -94.2(18) . . . . ?
Eu1 Eu1 N1 C1 -84(3) 3_756 . . . ?
O1 Eu1 N2 C3 -70(2) . . . . ?
O1 Eu1 N2 C3 -99.1(19) 3_756 . . . ?
N5 Eu1 N2 C3 110(2) . . . . ?
N1 Eu1 N2 C3 102(2) . . . . ?
N4 Eu1 N2 C3 34(2) . . . . ?
N3 Eu1 N2 C3 -18.2(19) . . . . ?
Se1 Eu1 N2 C3 -173.7(19) . . . . ?
Eu1 Eu1 N2 C3 -88.3(19) 3_756 . . . ?
O1 Eu1 N2 C2 164.5(15) . . . . ?
O1 Eu1 N2 C2 135.1(18) 3_756 . . . ?
N5 Eu1 N2 C2 -16(2) . . . . ?
N1 Eu1 N2 C2 -23.5(17) . . . . ?
N4 Eu1 N2 C2 -91.6(18) . . . . ?
N3 Eu1 N2 C2 -144.0(19) . . . . ?
Se1 Eu1 N2 C2 60.5(17) . . . . ?
Eu1 Eu1 N2 C2 145.9(16) 3_756 . . . ?
O1 Eu1 N3 C5 -91.0(17) . . . . ?
O1 Eu1 N3 C5 -160.3(18) 3_756 . . . ?
N2 Eu1 N3 C5 116.7(18) . . . . ?
N5 Eu1 N3 C5 -21(2) . . . . ?
N1 Eu1 N3 C5 61.6(18) . . . . ?
N4 Eu1 N3 C5 -7.8(17) . . . . ?
Se1 Eu1 N3 C5 161.4(14) . . . . ?
Eu1 Eu1 N3 C5 -125.8(17) 3_756 . . . ?
O1 Eu1 N3 C4 135.7(19) . . . . ?
O1 Eu1 N3 C4 66.4(19) 3_756 . . . ?
N2 Eu1 N3 C4 -16.6(18) . . . . ?
N5 Eu1 N3 C4 -153.9(18) . . . . ?
N1 Eu1 N3 C4 -71.7(19) . . . . ?
N4 Eu1 N3 C4 -141(2) . . . . ?
Se1 Eu1 N3 C4 28(2) . . . . ?
Eu1 Eu1 N3 C4 100.9(19) 3_756 . . . ?
O1 Eu1 N4 C7 -60.4(18) . . . . ?
O1 Eu1 N4 C7 -113.0(18) 3_756 . . . ?
N2 Eu1 N4 C7 155.1(17) . . . . ?
N5 Eu1 N4 C7 17.5(17) . . . . ?
N1 Eu1 N4 C7 94.8(18) . . . . ?
N3 Eu1 N4 C7 -152.1(19) . . . . ?
Se1 Eu1 N4 C7 40(2) . . . . ?
Eu1 Eu1 N4 C7 -82.5(18) 3_756 . . . ?
O1 Eu1 N4 C6 68.8(18) . . . . ?
O1 Eu1 N4 C6 16(2) 3_756 . . . ?
N2 Eu1 N4 C6 -75.6(19) . . . . ?
N5 Eu1 N4 C6 147(2) . . . . ?
N1 Eu1 N4 C6 -135.9(19) . . . . ?
N3 Eu1 N4 C6 -22.8(18) . . . . ?
Se1 Eu1 N4 C6 169.6(15) . . . . ?
Eu1 Eu1 N4 C6 46.7(19) 3_756 . . . ?
O1 Eu1 N5 C8 98(2) . . . . ?
O1 Eu1 N5 C8 139.6(18) 3_756 . . . ?
N2 Eu1 N5 C8 -82(2) . . . . ?
N1 Eu1 N5 C8 -75(2) . . . . ?
N4 Eu1 N5 C8 9.3(19) . . . . ?
N3 Eu1 N5 C8 22(2) . . . . ?
Se1 Eu1 N5 C8 -159(2) . . . . ?
Eu1 Eu1 N5 C8 115.7(19) 3_756 . . . ?
Eu1 N1 C1 C2 32(3) . . . . ?
C3 N2 C2 C1 -76(3) . . . . ?
Eu1 N2 C2 C1 51(3) . . . . ?
N1 C1 C2 N2 -55(3) . . . . ?
C2 N2 C3 C4 177(2) . . . . ?
Eu1 N2 C3 C4 51(3) . . . . ?
C5 N3 C4 C3 -85(3) . . . . ?
Eu1 N3 C4 C3 48(3) . . . . ?
N2 C3 C4 N3 -66(3) . . . . ?
C4 N3 C5 C6 169(2) . . . . ?
Eu1 N3 C5 C6 37(3) . . . . ?
C7 N4 C6 C5 -178(2) . . . . ?
Eu1 N4 C6 C5 54(3) . . . . ?
N3 C5 C6 N4 -61(3) . . . . ?
C6 N4 C7 C8 -171(3) . . . . ?
Eu1 N4 C7 C8 -44(3) . . . . ?
N4 C7 C8 N5 53(4) . . . . ?
Eu1 N5 C8 C7 -35(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Se4 0.93 2.69 3.599(14) 166.7 4_666
N1 H1A Se4 0.90 2.76 3.65(2) 172.2 .
N1 H1B Se1 0.90 3.03 3.72(2) 135.1 2_655
N2 H2 Se4 0.91 2.69 3.60(2) 176.7 2_645
N3 H3 Se1 0.91 2.83 3.68(2) 156.4 3_756
N4 H4 Se2 0.91 2.62 3.45(2) 151.1 2_655

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.016
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.190


data_shelxl2
_database_code_depnum_ccdc_archive 'CCDC 879795'
#TrackingRef 'cif of 2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H24 Gd Ge N5 O Se4'
_chemical_formula_sum            'C8 H24 Gd Ge N5 O Se4'
_chemical_formula_weight         752.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.316(4)
_cell_length_b                   11.667(4)
_cell_length_c                   12.868(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.701(13)
_cell_angle_gamma                90.00
_cell_volume                     1845.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7722
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      26.35

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    13.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1794
_exptl_absorpt_correction_T_max  0.3545
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10069
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3342
_reflns_number_gt                2096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3342
_refine_ls_number_parameters     179
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.114
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.0783(4) 0.4536(5) 0.3836(6) 0.0678(19) Uani 1 1 d D . .
Se1 Se 0.2381(4) 0.5524(4) 0.3944(4) 0.0521(14) Uani 1 1 d . . .
Se2 Se 0.0499(8) 0.3076(8) 0.5093(10) 0.0631(5) Uani 1 1 d D . .
Se3A Se -0.0755(12) 0.5711(11) 0.3492(16) 0.0521(5) Uani 0.70 1 d PD . .
Se3B Se -0.061(2) 0.595(3) 0.433(2) 0.0545(5) Uani 0.30 1 d PD . .
Se4 Se 0.0402(7) 0.3346(8) 0.2470(9) 0.0720(5) Uani 1 1 d D . .
Gd1 Gd 0.44469(19) 0.4183(2) 0.38071(19) 0.0533(9) Uani 1 1 d D . .
O1 O 0.498(2) 0.595(3) 0.448(3) 0.068(9) Uani 1 1 d . . .
H1 H 0.4957 0.6638 0.4095 0.067 Uiso 1 1 calc R . .
N1 N 0.337(4) 0.337(3) 0.213(3) 0.067(13) Uani 1 1 d D . .
H1A H 0.3539 0.2613 0.2069 0.075 Uiso 1 1 calc R . .
H1B H 0.2647 0.3416 0.2223 0.075 Uiso 1 1 calc R . .
N2 N 0.465(3) 0.530(5) 0.212(4) 0.066(19) Uani 1 1 d D . .
H2 H 0.4640 0.6056 0.2333 0.064 Uiso 1 1 calc R . .
N3 N 0.650(2) 0.431(3) 0.330(3) 0.060(14) Uani 1 1 d D . .
H3 H 0.6867 0.4530 0.3918 0.073 Uiso 1 1 calc R . .
N4 N 0.527(3) 0.219(3) 0.363(4) 0.060(2) Uani 1 1 d D . .
H4 H 0.5086 0.1870 0.2989 0.075 Uiso 1 1 calc RD . .
N5 N 0.328(3) 0.253(2) 0.450(3) 0.065(17) Uani 1 1 d D . .
H5A H 0.3290 0.2567 0.5203 0.079 Uiso 1 1 calc R . .
H5B H 0.2584 0.2598 0.4231 0.079 Uiso 1 1 calc R . .
C1 C 0.359(5) 0.395(3) 0.113(3) 0.062(2) Uani 1 1 d D . .
H1C H 0.2983 0.3799 0.0617 0.077 Uiso 1 1 calc R . .
H1D H 0.4252 0.3642 0.0866 0.077 Uiso 1 1 calc R . .
C2 C 0.371(2) 0.524(3) 0.129(2) 0.054(15) Uani 1 1 d D . .
H2A H 0.3044 0.5576 0.1548 0.065 Uiso 1 1 calc R . .
H2B H 0.3882 0.5626 0.0651 0.065 Uiso 1 1 calc R . .
C3 C 0.579(3) 0.517(8) 0.175(4) 0.061(7) Uani 1 1 d D . .
H3A H 0.5857 0.4412 0.1428 0.071 Uiso 1 1 calc R . .
H3B H 0.5904 0.5746 0.1209 0.071 Uiso 1 1 calc R . .
C4 C 0.666(4) 0.530(5) 0.261(3) 0.054(4) Uani 1 1 d D . .
H4A H 0.7388 0.5280 0.2337 0.070 Uiso 1 1 calc R . .
H4B H 0.6579 0.6024 0.2983 0.070 Uiso 1 1 calc R . .
C5 C 0.702(3) 0.320(5) 0.308(3) 0.069(8) Uani 1 1 d D . .
H5C H 0.7809 0.3281 0.3113 0.084 Uiso 1 1 calc R . .
H5D H 0.6775 0.2940 0.2377 0.084 Uiso 1 1 calc R . .
C6 C 0.670(6) 0.231(5) 0.387(4) 0.058(9) Uani 1 1 d D . .
H6A H 0.6888 0.2572 0.4585 0.074 Uiso 1 1 calc R . .
H6B H 0.7062 0.1575 0.3763 0.074 Uiso 1 1 calc R . .
C7 C 0.495(4) 0.143(2) 0.448(4) 0.058(6) Uani 1 1 d D . .
H7A H 0.5120 0.1773 0.5174 0.070 Uiso 1 1 calc R . .
H7B H 0.5278 0.0668 0.4453 0.070 Uiso 1 1 calc R . .
C8 C 0.375(3) 0.1436(18) 0.417(4) 0.057(12) Uani 1 1 d D . .
H8A H 0.3635 0.1345 0.3414 0.067 Uiso 1 1 calc RD . .
H8B H 0.3393 0.0797 0.4506 0.067 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.065(3) 0.063(3) 0.074(5) 0.013(3) -0.005(3) -0.002(3)
Se1 0.049(3) 0.049(3) 0.057(3) -0.003(2) -0.004(2) 0.000(2)
Se2 0.056(5) 0.057(5) 0.077(14) 0.012(7) 0.009(7) 0.005(4)
Se3A 0.054(5) 0.049(5) 0.067(14) 0.009(7) 0.011(7) 0.002(4)
Se3B 0.052(5) 0.053(5) 0.063(14) 0.011(7) 0.014(7) 0.003(4)
Se4 0.069(6) 0.066(7) 0.077(13) -0.005(7) -0.011(7) -0.015(5)
Gd1 0.0567(14) 0.0496(14) 0.0518(14) 0.0012(12) -0.0038(10) -0.0020(11)
O1 0.057(15) 0.070(16) 0.079(3) 0.011(17) -0.012(16) -0.011(13)
N1 0.067(3) 0.064(2) 0.068(4) -0.01(2) -0.01(2) -0.002(2)
N2 0.077(3) 0.061(4) 0.056(4) -0.013(3) -0.017(3) 0.01(3)
N3 0.071(15) 0.065(4) 0.052(19) -0.014(2) -0.016(14) -0.003(2)
N4 0.064(2) 0.055(15) 0.065(8) -0.012(3) 0.014(3) -0.005(16)
N5 0.075(2) 0.072(4) 0.048(4) -0.014(3) -0.013(3) 0.00(3)
C1 0.051(5) 0.063(2) 0.067(4) -0.014(2) -0.014(4) 0.001(3)
C2 0.059(18) 0.053(4) 0.052(2) -0.017(3) 0.019(16) -0.004(2)
C3 0.056(5) 0.062(11) 0.073(17) 0.009(12) -0.008(8) -0.01(6)
C4 0.066(3) 0.047(12) 0.050(2) -0.012(4) -0.012(2) -0.004(6)
C5 0.081(5) 0.063(18) 0.061(4) -0.015(8) -0.001(4) 0.009(9)
C6 0.055(17) 0.053(9) 0.052(6) -0.009(7) -0.014(10) 0.009(12)
C7 0.061(9) 0.062(6) 0.058(9) 0.012(6) -0.016(8) -0.001(7)
C8 0.058(3) 0.054(3) 0.055(8) -0.016(4) -0.014(15) 0.010(7)

_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
Ge1 Se4 2.265(10) . ?
Ge1 Se1 2.278(8) . ?
Ge1 Se3A 2.357(12) . ?
Ge1 Se2 2.390(10) . ?
Ge1 Se3B 2.45(3) 3_566 ?
Ge1 Se3B 2.490(19) . ?
Se1 Gd1 3.002(6) . ?
Se2 Se3B 1.36(3) 3_566 ?
Se2 Se3A 2.31(2) 3_566 ?
Se3A Se2 2.31(2) 3_566 ?
Se3B Se2 1.36(3) 3_566 ?
Se3B Ge1 2.45(3) 3_566 ?
Gd1 O1 2.28(4) 3_666 ?
Gd1 O1 2.32(3) . ?
Gd1 N5 2.59(2) . ?
Gd1 N4 2.56(3) . ?
Gd1 N2 2.56(6) . ?
Gd1 N1 2.64(4) . ?
Gd1 N3 2.66(3) . ?
Gd1 Gd1 3.792(5) 3_666 ?
O1 Gd1 2.28(4) 3_666 ?
O1 H1 0.9400 . ?
N1 C1 1.49(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C3 1.52(2) . ?
N2 C2 1.53(2) . ?
N2 H2 0.9200 . ?
N3 C5 1.48(2) . ?
N3 C4 1.48(2) . ?
N3 H3 0.9200 . ?
N4 C7 1.48(2) . ?
N4 C6 1.78(8) . ?
N4 H4 0.9200 . ?
N5 C8 1.48(2) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
C1 C2 1.52(2) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.50(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.52(2) . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.51(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?

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
Se4 Ge1 Se1 119.5(4) . . ?
Se4 Ge1 Se3A 95.0(5) . . ?
Se1 Ge1 Se3A 113.4(5) . . ?
Se4 Ge1 Se2 93.3(4) . . ?
Se1 Ge1 Se2 118.9(4) . . ?
Se3A Ge1 Se2 113.0(5) . . ?
Se4 Ge1 Se3B 125.5(9) . 3_566 ?
Se1 Ge1 Se3B 100.7(9) . 3_566 ?
Se3A Ge1 Se3B 101.4(8) . 3_566 ?
Se2 Ge1 Se3B 32.7(8) . 3_566 ?
Se4 Ge1 Se3B 119.3(8) . . ?
Se1 Ge1 Se3B 104.9(9) . . ?
Se3A Ge1 Se3B 26.3(5) . . ?
Se2 Ge1 Se3B 99.6(9) . . ?
Se3B Ge1 Se3B 78.8(10) 3_566 . ?
Ge1 Se1 Gd1 117.7(2) . . ?
Se3B Se2 Se3A 18.8(15) 3_566 3_566 ?
Se3B Se2 Ge1 76.2(15) 3_566 . ?
Se3A Se2 Ge1 94.5(6) 3_566 . ?
Se2 Se3A Ge1 98.1(7) 3_566 . ?
Se2 Se3B Ge1 71.1(13) 3_566 3_566 ?
Se2 Se3B Ge1 130.0(19) 3_566 . ?
Ge1 Se3B Ge1 101.2(10) 3_566 . ?
O1 Gd1 O1 68.7(13) 3_666 . ?
O1 Gd1 N5 76.2(11) 3_666 . ?
O1 Gd1 N5 133.1(12) . . ?
O1 Gd1 N4 85.5(15) 3_666 . ?
O1 Gd1 N4 137.9(12) . . ?
N5 Gd1 N4 65.4(8) . . ?
O1 Gd1 N2 144.5(11) 3_666 . ?
O1 Gd1 N2 79.7(13) . . ?
N5 Gd1 N2 139.2(12) . . ?
N4 Gd1 N2 109.2(16) . . ?
O1 Gd1 N1 151.2(11) 3_666 . ?
O1 Gd1 N1 137.9(12) . . ?
N5 Gd1 N1 75.7(12) . . ?
N4 Gd1 N1 77.3(15) . . ?
N2 Gd1 N1 64.0(12) . . ?
O1 Gd1 N3 89.9(10) 3_666 . ?
O1 Gd1 N3 78.0(11) . . ?
N5 Gd1 N3 132.9(12) . . ?
N4 Gd1 N3 68.9(11) . . ?
N2 Gd1 N3 67.5(12) . . ?
N1 Gd1 N3 104.8(12) . . ?
O1 Gd1 Se1 101.1(8) 3_666 . ?
O1 Gd1 Se1 74.5(7) . . ?
N5 Gd1 Se1 83.0(8) . . ?
N4 Gd1 Se1 145.3(7) . . ?
N2 Gd1 Se1 85.1(10) . . ?
N1 Gd1 Se1 81.6(10) . . ?
N3 Gd1 Se1 144.1(9) . . ?
O1 Gd1 Gd1 34.7(7) 3_666 3_666 ?
O1 Gd1 Gd1 34.0(9) . 3_666 ?
N5 Gd1 Gd1 105.9(9) . 3_666 ?
N4 Gd1 Gd1 114.0(12) . 3_666 ?
N2 Gd1 Gd1 112.3(9) . 3_666 ?
N1 Gd1 Gd1 168.4(10) . 3_666 ?
N3 Gd1 Gd1 82.6(6) . 3_666 ?
Se1 Gd1 Gd1 87.25(13) . 3_666 ?
Gd1 O1 Gd1 111.3(13) 3_666 . ?
Gd1 O1 H1 124.4 3_666 . ?
Gd1 O1 H1 124.4 . . ?
C1 N1 Gd1 116(2) . . ?
C1 N1 H1A 108.4 . . ?
Gd1 N1 H1A 108.4 . . ?
C1 N1 H1B 108.4 . . ?
Gd1 N1 H1B 108.4 . . ?
H1A N1 H1B 107.4 . . ?
C3 N2 C2 117(3) . . ?
C3 N2 Gd1 111(3) . . ?
C2 N2 Gd1 117(3) . . ?
C3 N2 H2 103.1 . . ?
C2 N2 H2 103.1 . . ?
Gd1 N2 H2 103.2 . . ?
C5 N3 C4 120(5) . . ?
C5 N3 Gd1 115(3) . . ?
C4 N3 Gd1 111(3) . . ?
C5 N3 H3 102.9 . . ?
C4 N3 H3 102.9 . . ?
Gd1 N3 H3 102.9 . . ?
C7 N4 C6 103(4) . . ?
C7 N4 Gd1 111(2) . . ?
C6 N4 Gd1 108(2) . . ?
C7 N4 H4 111.7 . . ?
C6 N4 H4 111.7 . . ?
Gd1 N4 H4 111.7 . . ?
C8 N5 Gd1 108.3(15) . . ?
C8 N5 H5A 110.0 . . ?
Gd1 N5 H5A 110.0 . . ?
C8 N5 H5B 110.1 . . ?
Gd1 N5 H5B 110.1 . . ?
H5A N5 H5B 108.4 . . ?
N1 C1 C2 111(3) . . ?
N1 C1 H1C 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 108.1 . . ?
C1 C2 N2 102(3) . . ?
C1 C2 H2A 111.4 . . ?
N2 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
N2 C2 H2B 111.4 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 N2 113(4) . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 105(4) . . ?
N3 C4 H4A 110.9 . . ?
C3 C4 H4A 110.8 . . ?
N3 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
N3 C5 C6 110(3) . . ?
N3 C5 H5C 109.8 . . ?
C6 C5 H5C 109.7 . . ?
N3 C5 H5D 109.7 . . ?
C6 C5 H5D 109.7 . . ?
H5C C5 H5D 108.2 . . ?
C5 C6 N4 103(3) . . ?
C5 C6 H6A 111.1 . . ?
N4 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
N4 C6 H6B 111.1 . . ?
H6A C6 H6B 109.0 . . ?
N4 C7 C8 95.7(16) . . ?
N4 C7 H7A 112.6 . . ?
C8 C7 H7A 112.6 . . ?
N4 C7 H7B 112.6 . . ?
C8 C7 H7B 112.6 . . ?
H7A C7 H7B 110.1 . . ?
N5 C8 C7 109(3) . . ?
N5 C8 H8A 109.9 . . ?
C7 C8 H8A 110.0 . . ?
N5 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se4 Ge1 Se1 Gd1 -53.4(5) . . . . ?
Se3A Ge1 Se1 Gd1 -164.1(6) . . . . ?
Se2 Ge1 Se1 Gd1 59.4(5) . . . . ?
Se3B Ge1 Se1 Gd1 88.4(6) 3_566 . . . ?
Se3B Ge1 Se1 Gd1 169.5(7) . . . . ?
Se4 Ge1 Se2 Se3B -171.5(13) . . . 3_566 ?
Se1 Ge1 Se2 Se3B 62.1(12) . . . 3_566 ?
Se3A Ge1 Se2 Se3B -74.6(14) . . . 3_566 ?
Se3B Ge1 Se2 Se3B -51.0(19) . . . 3_566 ?
Se4 Ge1 Se2 Se3A -176.0(5) . . . 3_566 ?
Se1 Ge1 Se2 Se3A 57.5(6) . . . 3_566 ?
Se3A Ge1 Se2 Se3A -79.2(8) . . . 3_566 ?
Se3B Ge1 Se2 Se3A -4.6(13) 3_566 . . 3_566 ?
Se3B Ge1 Se2 Se3A -55.6(8) . . . 3_566 ?
Se4 Ge1 Se3A Se2 177.3(6) . . . 3_566 ?
Se1 Ge1 Se3A Se2 -57.5(7) . . . 3_566 ?
Se2 Ge1 Se3A Se2 81.6(7) . . . 3_566 ?
Se3B Ge1 Se3A Se2 49.5(13) 3_566 . . 3_566 ?
Se3B Ge1 Se3A Se2 18(2) . . . 3_566 ?
Se4 Ge1 Se3B Se2 -161(2) . . . 3_566 ?
Se1 Ge1 Se3B Se2 -24(3) . . . 3_566 ?
Se3A Ge1 Se3B Se2 -137(5) . . . 3_566 ?
Se2 Ge1 Se3B Se2 100(3) . . . 3_566 ?
Se3B Ge1 Se3B Se2 75(2) 3_566 . . 3_566 ?
Se4 Ge1 Se3B Ge1 124.6(9) . . . 3_566 ?
Se1 Ge1 Se3B Ge1 -98.2(11) . . . 3_566 ?
Se3A Ge1 Se3B Ge1 149(3) . . . 3_566 ?
Se2 Ge1 Se3B Ge1 25.3(12) . . . 3_566 ?
Se3B Ge1 Se3B Ge1 0.000(1) 3_566 . . 3_566 ?
Ge1 Se1 Gd1 O1 -99.9(8) . . . 3_666 ?
Ge1 Se1 Gd1 O1 -163.9(10) . . . . ?
Ge1 Se1 Gd1 N5 -25.4(9) . . . . ?
Ge1 Se1 Gd1 N4 -2(2) . . . . ?
Ge1 Se1 Gd1 N2 115.4(9) . . . . ?
Ge1 Se1 Gd1 N1 51.1(9) . . . . ?
Ge1 Se1 Gd1 N3 154.7(11) . . . . ?
Ge1 Se1 Gd1 Gd1 -131.9(3) . . . 3_666 ?
O1 Gd1 O1 Gd1 0.0 3_666 . . 3_666 ?
N5 Gd1 O1 Gd1 44.4(19) . . . 3_666 ?
N4 Gd1 O1 Gd1 -56(2) . . . 3_666 ?
N2 Gd1 O1 Gd1 -163.5(15) . . . 3_666 ?
N1 Gd1 O1 Gd1 166.5(16) . . . 3_666 ?
N3 Gd1 O1 Gd1 -94.6(14) . . . 3_666 ?
Se1 Gd1 O1 Gd1 108.8(12) . . . 3_666 ?
O1 Gd1 N1 C1 -168(3) 3_666 . . . ?
O1 Gd1 N1 C1 39(4) . . . . ?
N5 Gd1 N1 C1 180(4) . . . . ?
N4 Gd1 N1 C1 -113(3) . . . . ?
N2 Gd1 N1 C1 6(3) . . . . ?
N3 Gd1 N1 C1 -49(3) . . . . ?
Se1 Gd1 N1 C1 95(3) . . . . ?
Gd1 Gd1 N1 C1 80(6) 3_666 . . . ?
O1 Gd1 N2 C3 65(5) 3_666 . . . ?
O1 Gd1 N2 C3 92(4) . . . . ?
N5 Gd1 N2 C3 -120(4) . . . . ?
N4 Gd1 N2 C3 -45(4) . . . . ?
N1 Gd1 N2 C3 -110(4) . . . . ?
N3 Gd1 N2 C3 11(4) . . . . ?
Se1 Gd1 N2 C3 167(4) . . . . ?
Gd1 Gd1 N2 C3 82(4) 3_666 . . . ?
O1 Gd1 N2 C2 -157(2) 3_666 . . . ?
O1 Gd1 N2 C2 -130(3) . . . . ?
N5 Gd1 N2 C2 18(4) . . . . ?
N4 Gd1 N2 C2 92(3) . . . . ?
N1 Gd1 N2 C2 28(3) . . . . ?
N3 Gd1 N2 C2 149(3) . . . . ?
Se1 Gd1 N2 C2 -55(3) . . . . ?
Gd1 Gd1 N2 C2 -140(3) 3_666 . . . ?
O1 Gd1 N3 C5 91(3) 3_666 . . . ?
O1 Gd1 N3 C5 159(3) . . . . ?
N5 Gd1 N3 C5 20(3) . . . . ?
N4 Gd1 N3 C5 6(3) . . . . ?
N2 Gd1 N3 C5 -117(3) . . . . ?
N1 Gd1 N3 C5 -64(3) . . . . ?
Se1 Gd1 N3 C5 -160.0(19) . . . . ?
Gd1 Gd1 N3 C5 125(2) 3_666 . . . ?
O1 Gd1 N3 C4 -129(3) 3_666 . . . ?
O1 Gd1 N3 C4 -61(2) . . . . ?
N5 Gd1 N3 C4 160(2) . . . . ?
N4 Gd1 N3 C4 145(3) . . . . ?
N2 Gd1 N3 C4 23(3) . . . . ?
N1 Gd1 N3 C4 76(3) . . . . ?
Se1 Gd1 N3 C4 -20(3) . . . . ?
Gd1 Gd1 N3 C4 -95(2) 3_666 . . . ?
O1 Gd1 N4 C7 46(2) 3_666 . . . ?
O1 Gd1 N4 C7 97(2) . . . . ?
N5 Gd1 N4 C7 -31(2) . . . . ?
N2 Gd1 N4 C7 -168(2) . . . . ?
N1 Gd1 N4 C7 -111(3) . . . . ?
N3 Gd1 N4 C7 137(3) . . . . ?
Se1 Gd1 N4 C7 -57(4) . . . . ?
Gd1 Gd1 N4 C7 66(2) 3_666 . . . ?
O1 Gd1 N4 C6 -66(3) 3_666 . . . ?
O1 Gd1 N4 C6 -15(4) . . . . ?
N5 Gd1 N4 C6 -143(4) . . . . ?
N2 Gd1 N4 C6 81(3) . . . . ?
N1 Gd1 N4 C6 137(3) . . . . ?
N3 Gd1 N4 C6 25(3) . . . . ?
Se1 Gd1 N4 C6 -169(2) . . . . ?
Gd1 Gd1 N4 C6 -46(3) 3_666 . . . ?
O1 Gd1 N5 C8 -102(3) 3_666 . . . ?
O1 Gd1 N5 C8 -144(3) . . . . ?
N4 Gd1 N5 C8 -10(3) . . . . ?
N2 Gd1 N5 C8 81(3) . . . . ?
N1 Gd1 N5 C8 72(3) . . . . ?
N3 Gd1 N5 C8 -25(3) . . . . ?
Se1 Gd1 N5 C8 155(3) . . . . ?
Gd1 Gd1 N5 C8 -120(3) 3_666 . . . ?
Gd1 N1 C1 C2 -38(5) . . . . ?
N1 C1 C2 N2 58(5) . . . . ?
C3 N2 C2 C1 80(6) . . . . ?
Gd1 N2 C2 C1 -55(4) . . . . ?
C2 N2 C3 C4 177(5) . . . . ?
Gd1 N2 C3 C4 -45(7) . . . . ?
C5 N3 C4 C3 86(5) . . . . ?
Gd1 N3 C4 C3 -52(5) . . . . ?
N2 C3 C4 N3 66(8) . . . . ?
C4 N3 C5 C6 -178(3) . . . . ?
Gd1 N3 C5 C6 -42(3) . . . . ?
N3 C5 C6 N4 64(3) . . . . ?
C7 N4 C6 C5 -173(3) . . . . ?
Gd1 N4 C6 C5 -56(4) . . . . ?
C6 N4 C7 C8 179(3) . . . . ?
Gd1 N4 C7 C8 65(2) . . . . ?
Gd1 N5 C8 C7 51(4) . . . . ?
N4 C7 C8 N5 -77(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 Se1 0.92 2.85 3.72(3) 159.2 3_666
N2 H2 Se4 0.92 2.68 3.59(5) 168.0 2
N1 H1B Se4 0.91 2.80 3.71(5) 174.7 .
N1 H1A Se1 0.91 2.95 3.69(3) 139.0 2_545
O1 H1 Se4 0.94 2.85 3.76(3) 164.9 2

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.042
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.215


data_shelxl3
_database_code_depnum_ccdc_archive 'CCDC 879796'
#TrackingRef 'cif of 3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H24 Dy Ge N5 O Se4'
_chemical_formula_sum            'C8 H24 Dy Ge N5 O Se4'
_chemical_formula_weight         757.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.329(2)
_cell_length_b                   11.627(3)
_cell_length_c                   12.882(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.177(7)
_cell_angle_gamma                90.00
_cell_volume                     1841.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4712
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    13.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1723
_exptl_absorpt_correction_T_max  0.2929
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10794
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3350
_reflns_number_gt                2803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+102.8128P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3350
_refine_ls_number_parameters     182
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.119
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.4197(2) 0.0544(2) 0.1288(2) 0.0405(7) Uani 1 1 d . . .
Se1 Se 0.26067(17) -0.04713(19) 0.10298(17) 0.0293(5) Uani 1 1 d . . .
Se2 Se 0.5705(2) -0.0712(3) 0.1426(3) 0.0520(8) Uani 1 1 d D . .
Se3 Se 0.5480(3) -0.1914(3) -0.0004(2) 0.0556(8) Uani 1 1 d D . .
Se4 Se 0.4523(3) 0.1636(3) 0.2782(3) 0.0649(10) Uani 1 1 d . . .
Dy1 Dy 0.05350(8) 0.08157(8) 0.11826(7) 0.0247(3) Uani 1 1 d . . .
O1 O 0.0078(12) -0.0952(13) 0.0499(11) 0.028(3) Uani 1 1 d . . .
H1 H 0.0139 -0.1646 0.0874 0.034 Uiso 1 1 calc R . .
N1 N 0.1611(17) 0.2484(15) 0.0518(18) 0.044(5) Uani 1 1 d D . .
H1A H 0.2312 0.2425 0.0788 0.053 Uiso 1 1 calc R . .
H1B H 0.1615 0.2423 -0.0186 0.053 Uiso 1 1 calc R . .
N2 N -0.0443(16) 0.2714(18) 0.1334(13) 0.034(5) Uani 1 1 d . . .
H2 H -0.0296 0.2949 0.2011 0.041 Uiso 1 1 calc R . .
N3 N -0.1447(14) 0.0603(15) 0.1636(13) 0.033(4) Uani 1 1 d D . .
H3 H -0.1822 0.0354 0.1035 0.040 Uiso 1 1 calc R . .
N4 N 0.0362(15) -0.0347(17) 0.2848(13) 0.034(4) Uani 1 1 d D . .
H4 H 0.0399 -0.1108 0.2659 0.040 Uiso 1 1 calc R . .
N5 N 0.1569(16) 0.1703(16) 0.2764(13) 0.036(5) Uani 1 1 d D . .
H5A H 0.2288 0.1719 0.2646 0.044 Uiso 1 1 calc R . .
H5B H 0.1345 0.2445 0.2821 0.044 Uiso 1 1 calc R . .
C1 C 0.1198(18) 0.3635(19) 0.077(2) 0.052(7) Uani 1 1 d D . .
H1C H 0.1474 0.4205 0.0296 0.062 Uiso 1 1 calc R . .
H1D H 0.1461 0.3843 0.1483 0.062 Uiso 1 1 calc R . .
C2 C -0.0031(18) 0.365(2) 0.068(2) 0.050(7) Uani 1 1 d D . .
H2A H -0.0296 0.4395 0.0905 0.060 Uiso 1 1 calc R . .
H2B H -0.0298 0.3533 -0.0052 0.060 Uiso 1 1 calc R . .
C3 C -0.164(2) 0.259(2) 0.120(2) 0.049(7) Uani 1 1 d . . .
H3A H -0.1851 0.2368 0.0476 0.059 Uiso 1 1 calc R . .
H3B H -0.1986 0.3319 0.1342 0.059 Uiso 1 1 calc R . .
C4 C -0.198(2) 0.169(2) 0.192(2) 0.048(7) Uani 1 1 d D . .
H4A H -0.2775 0.1603 0.1844 0.058 Uiso 1 1 calc R . .
H4B H -0.1765 0.1901 0.2637 0.058 Uiso 1 1 calc R . .
C5 C -0.156(2) -0.033(3) 0.2404(19) 0.050(9) Uani 1 1 d D . .
H5C H -0.1486 -0.1080 0.2066 0.070 Uiso 1 1 calc R . .
H5D H -0.2276 -0.0294 0.2681 0.070 Uiso 1 1 calc R . .
C6 C -0.068(2) -0.020(3) 0.329(2) 0.054(9) Uani 1 1 d D . .
H6A H -0.0719 0.0563 0.3604 0.067 Uiso 1 1 calc R . .
H6B H -0.0768 -0.0781 0.3824 0.067 Uiso 1 1 calc R . .
C7 C 0.127(2) -0.015(2) 0.3626(19) 0.053(7) Uani 1 1 d D . .
H7A H 0.1930 -0.0512 0.3395 0.064 Uiso 1 1 calc R . .
H7B H 0.1108 -0.0504 0.4288 0.064 Uiso 1 1 calc R . .
C8 C 0.146(3) 0.112(2) 0.3776(16) 0.054(8) Uani 1 1 d D . .
H8A H 0.0842 0.1457 0.4112 0.065 Uiso 1 1 calc R . .
H8B H 0.2115 0.1246 0.4233 0.065 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.0282(13) 0.0277(14) 0.0649(18) 0.0112(12) -0.0008(12) -0.0025(10)
Se1 0.0214(11) 0.0277(12) 0.0383(12) -0.0032(9) -0.0016(9) 0.0007(9)
Se2 0.0305(14) 0.0479(17) 0.077(2) 0.0034(14) 0.0014(13) 0.0037(12)
Se3 0.0616(19) 0.0395(16) 0.0672(19) 0.0041(13) 0.0163(15) -0.0045(13)
Se4 0.071(2) 0.053(2) 0.071(2) -0.0037(17) 0.0046(19) -0.0201(18)
Dy1 0.0237(6) 0.0204(6) 0.0293(6) 0.0000(4) -0.0031(4) -0.0003(4)
O1 0.029(8) 0.027(8) 0.028(7) 0.006(6) -0.010(6) 0.000(6)
N1 0.044(12) 0.027(11) 0.059(13) -0.005(9) -0.014(10) -0.010(9)
N2 0.046(12) 0.041(12) 0.016(8) -0.007(8) 0.000(8) 0.010(9)
N3 0.024(10) 0.043(12) 0.032(10) -0.001(8) -0.005(8) -0.010(8)
N4 0.042(11) 0.037(11) 0.020(9) 0.004(8) -0.011(8) -0.017(9)
N5 0.038(11) 0.032(11) 0.036(10) -0.009(8) -0.016(9) 0.003(9)
C1 0.057(18) 0.037(15) 0.061(17) -0.009(13) -0.002(14) -0.015(13)
C2 0.059(18) 0.016(12) 0.072(18) -0.002(12) -0.008(14) -0.002(11)
C3 0.028(13) 0.034(15) 0.08(2) -0.002(14) 0.000(13) 0.016(11)
C4 0.042(15) 0.048(17) 0.054(16) -0.016(13) 0.000(12) 0.009(13)
C5 0.032(14) 0.079(3) 0.050(16) 0.018(16) 0.000(12) -0.024(15)
C6 0.066(2) 0.055(19) 0.052(17) 0.017(15) 0.006(16) 0.003(17)
C7 0.065(19) 0.055(19) 0.039(14) -0.005(12) -0.002(13) 0.009(15)
C8 0.064(19) 0.057(19) 0.037(14) 0.004(13) -0.025(13) -0.001(15)

_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
Ge1 Se1 2.292(3) . ?
Ge1 Se4 2.315(4) . ?
Ge1 Se3 2.351(4) 3_655 ?
Ge1 Se2 2.361(4) . ?
Se1 Dy1 2.979(2) . ?
Se2 Se3 2.313(5) . ?
Se3 Ge1 2.351(4) 3_655 ?
Dy1 O1 2.247(13) 3 ?
Dy1 O1 2.291(15) . ?
Dy1 N2 2.529(19) . ?
Dy1 N1 2.53(2) . ?
Dy1 N5 2.542(17) . ?
Dy1 N4 2.557(17) . ?
Dy1 N3 2.566(17) . ?
Dy1 Dy1 3.747(2) 3 ?
O1 Dy1 2.247(13) 3 ?
O1 H1 0.9400 . ?
N1 C1 1.476(18) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C3 1.47(3) . ?
N2 C2 1.49(3) . ?
N2 H2 0.9200 . ?
N3 C5 1.482(18) . ?
N3 C4 1.483(18) . ?
N3 H3 0.9200 . ?
N4 C6 1.45(4) . ?
N4 C7 1.466(18) . ?
N4 H4 0.9200 . ?
N5 C8 1.483(18) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
C1 C2 1.512(19) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.48(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.522(19) . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.508(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?

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
Se1 Ge1 Se4 119.85(16) . . ?
Se1 Ge1 Se3 115.68(15) . 3_655 ?
Se4 Ge1 Se3 100.68(16) . 3_655 ?
Se1 Ge1 Se2 110.66(14) . . ?
Se4 Ge1 Se2 100.90(17) . . ?
Se3 Ge1 Se2 107.42(15) 3_655 . ?
Ge1 Se1 Dy1 117.40(11) . . ?
Se3 Se2 Ge1 105.44(16) . . ?
Se2 Se3 Ge1 97.74(15) . 3_655 ?
O1 Dy1 O1 68.7(6) 3 . ?
O1 Dy1 N2 83.3(5) 3 . ?
O1 Dy1 N2 135.0(6) . . ?
O1 Dy1 N1 76.6(6) 3 . ?
O1 Dy1 N1 132.6(6) . . ?
N2 Dy1 N1 67.8(7) . . ?
O1 Dy1 N5 149.1(6) 3 . ?
O1 Dy1 N5 140.1(5) . . ?
N2 Dy1 N5 78.4(6) . . ?
N1 Dy1 N5 73.5(6) . . ?
O1 Dy1 N4 143.4(5) 3 . ?
O1 Dy1 N4 79.3(5) . . ?
N2 Dy1 N4 109.1(6) . . ?
N1 Dy1 N4 140.0(6) . . ?
N5 Dy1 N4 67.0(6) . . ?
O1 Dy1 N3 88.1(5) 3 . ?
O1 Dy1 N3 77.8(5) . . ?
N2 Dy1 N3 66.4(6) . . ?
N1 Dy1 N3 133.0(6) . . ?
N5 Dy1 N3 106.7(6) . . ?
N4 Dy1 N3 67.6(6) . . ?
O1 Dy1 Se1 101.6(4) 3 . ?
O1 Dy1 Se1 73.3(4) . . ?
N2 Dy1 Se1 149.2(5) . . ?
N1 Dy1 Se1 83.7(5) . . ?
N5 Dy1 Se1 82.8(5) . . ?
N4 Dy1 Se1 85.1(5) . . ?
N3 Dy1 Se1 143.3(4) . . ?
O1 Dy1 Dy1 34.7(4) 3 3 ?
O1 Dy1 Dy1 34.0(3) . 3 ?
N2 Dy1 Dy1 111.3(4) . 3 ?
N1 Dy1 Dy1 106.0(5) . 3 ?
N5 Dy1 Dy1 169.6(5) . 3 ?
N4 Dy1 Dy1 111.6(4) . 3 ?
N3 Dy1 Dy1 81.5(4) . 3 ?
Se1 Dy1 Dy1 86.83(5) . 3 ?
Dy1 O1 Dy1 111.3(6) 3 . ?
Dy1 O1 H1 124.4 3 . ?
Dy1 O1 H1 124.4 . . ?
C1 N1 Dy1 114.9(16) . . ?
C1 N1 H1A 108.5 . . ?
Dy1 N1 H1A 108.5 . . ?
C1 N1 H1B 108.5 . . ?
Dy1 N1 H1B 108.5 . . ?
H1A N1 H1B 107.5 . . ?
C3 N2 C2 112.5(19) . . ?
C3 N2 Dy1 112.3(15) . . ?
C2 N2 Dy1 114.1(13) . . ?
C3 N2 H2 105.7 . . ?
C2 N2 H2 105.7 . . ?
Dy1 N2 H2 105.7 . . ?
C5 N3 C4 114(2) . . ?
C5 N3 Dy1 111.0(14) . . ?
C4 N3 Dy1 114.9(14) . . ?
C5 N3 H3 105.5 . . ?
C4 N3 H3 105.5 . . ?
Dy1 N3 H3 105.5 . . ?
C6 N4 C7 111.6(19) . . ?
C6 N4 Dy1 113.3(14) . . ?
C7 N4 Dy1 112.7(15) . . ?
C6 N4 H4 106.2 . . ?
C7 N4 H4 106.2 . . ?
Dy1 N4 H4 106.2 . . ?
C8 N5 Dy1 116.4(14) . . ?
C8 N5 H5A 108.2 . . ?
Dy1 N5 H5A 108.2 . . ?
C8 N5 H5B 108.2 . . ?
Dy1 N5 H5B 108.2 . . ?
H5A N5 H5B 107.3 . . ?
N1 C1 C2 110.6(19) . . ?
N1 C1 H1C 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 108.1 . . ?
N2 C2 C1 109(2) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 109(2) . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 N3 107(2) . . ?
C3 C4 H4A 110.3 . . ?
N3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
N3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
N3 C5 C6 109.2(19) . . ?
N3 C5 H5C 109.8 . . ?
C6 C5 H5C 109.8 . . ?
N3 C5 H5D 109.8 . . ?
C6 C5 H5D 109.8 . . ?
H5C C5 H5D 108.3 . . ?
N4 C6 C5 107(2) . . ?
N4 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
N4 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N4 C7 C8 110(2) . . ?
N4 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N5 C8 C7 111(2) . . ?
N5 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N5 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se4 Ge1 Se1 Dy1 53.2(2) . . . . ?
Se3 Ge1 Se1 Dy1 -67.71(18) 3_655 . . . ?
Se2 Ge1 Se1 Dy1 169.86(12) . . . . ?
Se1 Ge1 Se2 Se3 50.61(19) . . . . ?
Se4 Ge1 Se2 Se3 178.51(15) . . . . ?
Se3 Ge1 Se2 Se3 -76.52(19) 3_655 . . . ?
Ge1 Se2 Se3 Ge1 69.45(17) . . . 3_655 ?
Ge1 Se1 Dy1 O1 105.7(4) . . . 3 ?
Ge1 Se1 Dy1 O1 169.0(4) . . . . ?
Ge1 Se1 Dy1 N2 9.1(8) . . . . ?
Ge1 Se1 Dy1 N1 30.8(5) . . . . ?
Ge1 Se1 Dy1 N5 -43.3(4) . . . . ?
Ge1 Se1 Dy1 N4 -110.7(4) . . . . ?
Ge1 Se1 Dy1 N3 -151.6(7) . . . . ?
Ge1 Se1 Dy1 Dy1 137.27(12) . . . 3 ?
O1 Dy1 O1 Dy1 0.0 3 . . 3 ?
N2 Dy1 O1 Dy1 55.5(10) . . . 3 ?
N1 Dy1 O1 Dy1 -45.8(10) . . . 3 ?
N5 Dy1 O1 Dy1 -165.7(7) . . . 3 ?
N4 Dy1 O1 Dy1 161.9(8) . . . 3 ?
N3 Dy1 O1 Dy1 92.8(7) . . . 3 ?
Se1 Dy1 O1 Dy1 -110.1(6) . . . 3 ?
O1 Dy1 N1 C1 99.8(17) 3 . . . ?
O1 Dy1 N1 C1 143.1(15) . . . . ?
N2 Dy1 N1 C1 11.6(16) . . . . ?
N5 Dy1 N1 C1 -72.3(17) . . . . ?
N4 Dy1 N1 C1 -82(2) . . . . ?
N3 Dy1 N1 C1 25(2) . . . . ?
Se1 Dy1 N1 C1 -156.6(17) . . . . ?
Dy1 Dy1 N1 C1 118.5(16) 3 . . . ?
O1 Dy1 N2 C3 69.2(16) 3 . . . ?
O1 Dy1 N2 C3 18.5(19) . . . . ?
N1 Dy1 N2 C3 147.3(17) . . . . ?
N5 Dy1 N2 C3 -135.9(17) . . . . ?
N4 Dy1 N2 C3 -75.4(16) . . . . ?
N3 Dy1 N2 C3 -21.7(16) . . . . ?
Se1 Dy1 N2 C3 170.7(13) . . . . ?
Dy1 Dy1 N2 C3 48.1(16) 3 . . . ?
O1 Dy1 N2 C2 -60.4(15) 3 . . . ?
O1 Dy1 N2 C2 -111.1(16) . . . . ?
N1 Dy1 N2 C2 17.8(15) . . . . ?
N5 Dy1 N2 C2 94.5(16) . . . . ?
N4 Dy1 N2 C2 155.0(14) . . . . ?
N3 Dy1 N2 C2 -151.3(16) . . . . ?
Se1 Dy1 N2 C2 41.1(18) . . . . ?
Dy1 Dy1 N2 C2 -81.4(15) 3 . . . ?
O1 Dy1 N3 C5 135.5(16) 3 . . . ?
O1 Dy1 N3 C5 66.9(16) . . . . ?
N2 Dy1 N3 C5 -141.0(17) . . . . ?
N1 Dy1 N3 C5 -154.8(16) . . . . ?
N5 Dy1 N3 C5 -72.1(17) . . . . ?
N4 Dy1 N3 C5 -16.4(16) . . . . ?
Se1 Dy1 N3 C5 28.4(19) . . . . ?
Dy1 Dy1 N3 C5 101.3(16) 3 . . . ?
O1 Dy1 N3 C4 -94.0(16) 3 . . . ?
O1 Dy1 N3 C4 -162.6(16) . . . . ?
N2 Dy1 N3 C4 -10.4(15) . . . . ?
N1 Dy1 N3 C4 -24.3(19) . . . . ?
N5 Dy1 N3 C4 58.4(16) . . . . ?
N4 Dy1 N3 C4 114.1(16) . . . . ?
Se1 Dy1 N3 C4 158.9(13) . . . . ?
Dy1 Dy1 N3 C4 -128.2(15) 3 . . . ?
O1 Dy1 N4 C6 -69(2) 3 . . . ?
O1 Dy1 N4 C6 -98.3(17) . . . . ?
N2 Dy1 N4 C6 35.9(18) . . . . ?
N1 Dy1 N4 C6 113.8(17) . . . . ?
N5 Dy1 N4 C6 103.7(18) . . . . ?
N3 Dy1 N4 C6 -17.1(16) . . . . ?
Se1 Dy1 N4 C6 -172.1(17) . . . . ?
Dy1 Dy1 N4 C6 -87.5(17) 3 . . . ?
O1 Dy1 N4 C7 162.9(14) 3 . . . ?
O1 Dy1 N4 C7 133.8(17) . . . . ?
N2 Dy1 N4 C7 -92.1(17) . . . . ?
N1 Dy1 N4 C7 -14(2) . . . . ?
N5 Dy1 N4 C7 -24.3(16) . . . . ?
N3 Dy1 N4 C7 -145.1(18) . . . . ?
Se1 Dy1 N4 C7 60.0(16) . . . . ?
Dy1 Dy1 N4 C7 144.6(15) 3 . . . ?
O1 Dy1 N5 C8 168.0(16) 3 . . . ?
O1 Dy1 N5 C8 -39(2) . . . . ?
N2 Dy1 N5 C8 113.0(18) . . . . ?
N1 Dy1 N5 C8 -176.9(19) . . . . ?
N4 Dy1 N5 C8 -3.7(17) . . . . ?
N3 Dy1 N5 C8 52.3(18) . . . . ?
Se1 Dy1 N5 C8 -91.4(17) . . . . ?
Dy1 Dy1 N5 C8 -88(3) 3 . . . ?
Dy1 N1 C1 C2 -39(3) . . . . ?
C3 N2 C2 C1 -174(2) . . . . ?
Dy1 N2 C2 C1 -44(2) . . . . ?
N1 C1 C2 N2 55(3) . . . . ?
C2 N2 C3 C4 -177(2) . . . . ?
Dy1 N2 C3 C4 53(2) . . . . ?
N2 C3 C4 N3 -61(3) . . . . ?
C5 N3 C4 C3 170(2) . . . . ?
Dy1 N3 C4 C3 40(2) . . . . ?
C4 N3 C5 C6 -84(3) . . . . ?
Dy1 N3 C5 C6 47(3) . . . . ?
C7 N4 C6 C5 176(2) . . . . ?
Dy1 N4 C6 C5 47(3) . . . . ?
N3 C5 C6 N4 -64(3) . . . . ?
C6 N4 C7 C8 -79(3) . . . . ?
Dy1 N4 C7 C8 49(3) . . . . ?
Dy1 N5 C8 C7 30(3) . . . . ?
N4 C7 C8 N5 -52(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5B Se1 0.91 3.08 3.748(18) 132.2 2
N5 H5A Se4 0.91 2.75 3.64(2) 167.1 .
N4 H4 Se4 0.92 2.68 3.60(2) 176.8 2_545
N3 H3 Se1 0.92 2.76 3.624(17) 156.1 3
N2 H2 Se2 0.92 2.63 3.460(17) 150.8 2
O1 H1 Se4 0.94 2.66 3.588(14) 169.2 2_545
N1 H1A Se3 0.91 3.03 3.76(2) 137.7 3_655


_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.568
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.219


data_shelxl4
_database_code_depnum_ccdc_archive 'CCDC 879797'
#TrackingRef 'cif of 4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H50 Dy2 Ge2 N12 O2 Se6'
_chemical_formula_sum            'C12 H50 Dy2 Ge2 N12 O2 Se6'
_chemical_formula_weight         1338.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0259(19)
_cell_length_b                   11.526(2)
_cell_length_c                   15.147(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.030(4)
_cell_angle_gamma                90.00
_cell_volume                     1728.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6211
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    12.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0481
_exptl_absorpt_correction_T_max  0.2483
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16391
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3154
_reflns_number_gt                2827
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+4.4765P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3154
_refine_ls_number_parameters     167
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.121
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.89355(8) 0.59282(7) 0.53742(5) 0.0219(2) Uani 1 1 d . . .
Se1 Se 1.10499(8) 0.50422(8) 0.60366(6) 0.0326(2) Uani 1 1 d . . .
Se2 Se 0.90502(9) 0.79012(7) 0.52126(7) 0.0418(3) Uani 1 1 d . . .
Se3 Se 0.71445(8) 0.54413(8) 0.60868(6) 0.0321(2) Uani 1 1 d . . .
Dy1 Dy 0.37872(3) 0.88261(3) 0.45521(2) 0.02170(13) Uani 1 1 d . . .
N1 N 0.4530(7) 0.8803(6) 0.3045(5) 0.0387(19) Uani 1 1 d D . .
N2 N 0.5090(7) 0.7011(6) 0.4276(5) 0.0368(18) Uani 1 1 d . . .
H2A H 0.5843 0.6987 0.4687 0.044 Uiso 1 1 calc R . .
H2B H 0.4584 0.6392 0.4372 0.044 Uiso 1 1 calc R . .
N3 N 0.3787(7) 0.7436(7) 0.5862(5) 0.0421(19) Uani 1 1 d . . .
H3A H 0.3485 0.6740 0.5646 0.051 Uiso 1 1 calc R . .
H3B H 0.4644 0.7341 0.6136 0.051 Uiso 1 1 calc R . .
N4 N 0.2213(7) 0.9427(6) 0.5571(5) 0.0332(17) Uani 1 1 d . . .
H4A H 0.2165 1.0206 0.5580 0.040 Uiso 1 1 calc R . .
H4B H 0.1383 0.9151 0.5365 0.040 Uiso 1 1 calc R . .
N5 N 0.1900(6) 0.7476(6) 0.4027(5) 0.0312(16) Uani 1 1 d . . .
H5A H 0.2247 0.6764 0.3972 0.037 Uiso 1 1 calc R . .
H5B H 0.1364 0.7435 0.4450 0.037 Uiso 1 1 calc R . .
N6 N 0.1873(6) 0.9762(6) 0.3455(4) 0.0308(16) Uani 1 1 d . . .
H6A H 0.1618 1.0420 0.3702 0.037 Uiso 1 1 calc R . .
H6B H 0.2199 0.9961 0.2956 0.037 Uiso 1 1 calc R . .
O1 O 0.5776(5) 0.9242(5) 0.5381(4) 0.0337(14) Uani 1 1 d . . .
H1 H 0.6361 0.8684 0.5667 0.040 Uiso 1 1 calc R . .
C1A C 0.5698(13) 0.8030(12) 0.2979(10) 0.043(4) Uani 0.70 1 d PD . .
C1B C 0.475(3) 0.7599(18) 0.2699(16) 0.041(4) Uani 0.30 1 d PD . .
C2 C 0.5487(12) 0.6883(8) 0.3397(8) 0.048(3) Uani 1 1 d D . .
C3 C 0.2976(14) 0.7805(12) 0.6518(7) 0.045(4) Uani 1 1 d . . .
H3C H 0.2145 0.7360 0.6433 0.090 Uiso 1 1 calc R . .
H3D H 0.3458 0.7624 0.7108 0.090 Uiso 1 1 calc R . .
C4 C 0.2648(13) 0.8998(10) 0.6487(7) 0.042(3) Uani 1 1 d . . .
H4C H 0.3431 0.9438 0.6759 0.076 Uiso 1 1 calc R . .
H4D H 0.1931 0.9132 0.6836 0.076 Uiso 1 1 calc R . .
C5 C 0.1060(9) 0.7785(8) 0.3174(7) 0.044(2) Uani 1 1 d . . .
H5C H 0.0261 0.7299 0.3076 0.053 Uiso 1 1 calc R . .
H5D H 0.1564 0.7659 0.2685 0.053 Uiso 1 1 calc R . .
C6 C 0.0659(8) 0.9025(7) 0.3199(6) 0.034(2) Uani 1 1 d . . .
H6C H 0.0195 0.9258 0.2615 0.041 Uiso 1 1 calc R . .
H6D H 0.0044 0.9127 0.3627 0.041 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.0223(4) 0.0191(4) 0.0251(5) -0.0017(3) 0.0068(3) 0.0011(3)
Se1 0.0306(5) 0.0405(5) 0.0249(5) -0.0073(4) -0.0011(3) 0.0105(4)
Se2 0.0388(5) 0.0186(5) 0.0728(7) 0.0007(4) 0.0240(5) 0.0019(4)
Se3 0.0304(5) 0.0333(5) 0.0354(5) 0.0014(4) 0.0137(4) -0.0018(4)
Dy1 0.0208(2) 0.0210(2) 0.0238(2) 0.00077(14) 0.00489(14) 0.00018(14)
N1 0.034(4) 0.049(5) 0.035(4) 0.003(4) 0.011(3) 0.012(3)
N2 0.035(4) 0.031(4) 0.044(5) 0.000(3) 0.004(3) 0.009(3)
N3 0.035(4) 0.048(5) 0.045(5) 0.015(4) 0.011(3) 0.002(4)
N4 0.035(4) 0.031(4) 0.038(4) 0.000(3) 0.018(3) 0.005(3)
N5 0.026(4) 0.027(4) 0.041(4) 0.001(3) 0.007(3) -0.002(3)
N6 0.035(4) 0.028(4) 0.031(4) 0.002(3) 0.009(3) 0.003(3)
O1 0.027(3) 0.021(3) 0.049(4) 0.006(3) -0.007(3) -0.003(2)
C1A 0.043(8) 0.045(10) 0.043(9) 0.012(7) 0.018(7) 0.021(7)
C1B 0.044(8) 0.035(10) 0.043(9) 0.012(7) 0.018(7) 0.021(7)
C2 0.054(8) 0.038(6) 0.047(8) -0.004(5) 0.015(7) 0.006(6)
C3 0.051(10) 0.040(10) 0.038(7) 0.023(6) 0.025(6) 0.009(8)
C4 0.043(9) 0.044(7) 0.039(7) -0.002(5) 0.012(6) 0.001(7)
C5 0.038(5) 0.042(6) 0.049(6) 0.006(5) -0.007(4) -0.017(4)
C6 0.021(4) 0.040(5) 0.041(6) 0.007(4) 0.003(4) -0.002(4)

_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
Ge1 Se2 2.2921(12) . ?
Ge1 Se3 2.3048(12) . ?
Ge1 Se1 2.4139(12) 3_766 ?
Ge1 Se1 2.4239(12) . ?
Se1 Ge1 2.4139(12) 3_766 ?
Dy1 O1 2.235(5) . ?
Dy1 O1 2.268(5) 3_676 ?
Dy1 N4 2.473(7) . ?
Dy1 N5 2.482(6) . ?
Dy1 N1 2.510(7) . ?
Dy1 N2 2.535(7) . ?
Dy1 N3 2.550(7) . ?
Dy1 N6 2.571(6) . ?
Dy1 Dy1 3.7472(8) 3_676 ?
N1 C1A 1.487(12) . ?
N1 C1B 1.511(18) . ?
N2 C2 1.456(12) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C3 1.443(13) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C4 1.472(12) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C5 1.471(11) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C6 1.485(10) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
O1 Dy1 2.268(5) 3_676 ?
O1 H1 0.9300 . ?
C1A C2 1.495(14) . ?
C1B C2 1.451(18) . ?
C3 C4 1.414(15) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.486(12) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?

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
Se2 Ge1 Se3 110.33(5) . . ?
Se2 Ge1 Se1 110.96(5) . 3_766 ?
Se3 Ge1 Se1 114.53(4) . 3_766 ?
Se2 Ge1 Se1 114.01(5) . . ?
Se3 Ge1 Se1 113.49(5) . . ?
Se1 Ge1 Se1 92.57(4) 3_766 . ?
Ge1 Se1 Ge1 87.43(4) 3_766 . ?
O1 Dy1 O1 67.4(2) . 3_676 ?
O1 Dy1 N4 100.9(2) . . ?
O1 Dy1 N4 80.5(2) 3_676 . ?
O1 Dy1 N5 151.9(2) . . ?
O1 Dy1 N5 139.6(2) 3_676 . ?
N4 Dy1 N5 81.2(2) . . ?
O1 Dy1 N1 98.4(2) . . ?
O1 Dy1 N1 88.2(2) 3_676 . ?
N4 Dy1 N1 151.7(2) . . ?
N5 Dy1 N1 91.3(2) . . ?
O1 Dy1 N2 80.3(2) . . ?
O1 Dy1 N2 135.8(2) 3_676 . ?
N4 Dy1 N2 136.8(2) . . ?
N5 Dy1 N2 79.4(2) . . ?
N1 Dy1 N2 66.9(2) . . ?
O1 Dy1 N3 78.9(2) . . ?
O1 Dy1 N3 127.3(2) 3_676 . ?
N4 Dy1 N3 67.2(2) . . ?
N5 Dy1 N3 76.2(2) . . ?
N1 Dy1 N3 137.5(2) . . ?
N2 Dy1 N3 70.9(2) . . ?
O1 Dy1 N6 141.5(2) . . ?
O1 Dy1 N6 74.7(2) 3_676 . ?
N4 Dy1 N6 78.5(2) . . ?
N5 Dy1 N6 66.5(2) . . ?
N1 Dy1 N6 73.4(2) . . ?
N2 Dy1 N6 126.3(2) . . ?
N3 Dy1 N6 132.5(2) . . ?
O1 Dy1 Dy1 33.96(14) . 3_676 ?
O1 Dy1 Dy1 33.41(13) 3_676 3_676 ?
N4 Dy1 Dy1 90.76(17) . 3_676 ?
N5 Dy1 Dy1 170.91(16) . 3_676 ?
N1 Dy1 Dy1 93.93(18) . 3_676 ?
N2 Dy1 Dy1 109.49(17) . 3_676 ?
N3 Dy1 Dy1 104.56(18) . 3_676 ?
N6 Dy1 Dy1 107.89(15) . 3_676 ?
C1A N1 C1B 43.1(12) . . ?
C1A N1 Dy1 114.7(7) . . ?
C1B N1 Dy1 113.9(12) . . ?
C2 N2 Dy1 117.1(5) . . ?
C2 N2 H2A 108.0 . . ?
Dy1 N2 H2A 108.0 . . ?
C2 N2 H2B 108.0 . . ?
Dy1 N2 H2B 108.0 . . ?
H2A N2 H2B 107.3 . . ?
C3 N3 Dy1 114.8(6) . . ?
C3 N3 H3A 108.6 . . ?
Dy1 N3 H3A 108.6 . . ?
C3 N3 H3B 108.6 . . ?
Dy1 N3 H3B 108.6 . . ?
H3A N3 H3B 107.5 . . ?
C4 N4 Dy1 111.7(6) . . ?
C4 N4 H4A 109.3 . . ?
Dy1 N4 H4A 109.3 . . ?
C4 N4 H4B 109.3 . . ?
Dy1 N4 H4B 109.3 . . ?
H4A N4 H4B 107.9 . . ?
C5 N5 Dy1 115.6(5) . . ?
C5 N5 H5A 108.4 . . ?
Dy1 N5 H5A 108.4 . . ?
C5 N5 H5B 108.4 . . ?
Dy1 N5 H5B 108.4 . . ?
H5A N5 H5B 107.4 . . ?
C6 N6 Dy1 115.3(5) . . ?
C6 N6 H6A 108.5 . . ?
Dy1 N6 H6A 108.5 . . ?
C6 N6 H6B 108.5 . . ?
Dy1 N6 H6B 108.5 . . ?
H6A N6 H6B 107.5 . . ?
Dy1 O1 Dy1 112.6(2) . 3_676 ?
Dy1 O1 H1 123.7 . . ?
Dy1 O1 H1 123.7 3_676 . ?
N1 C1A C2 109.6(10) . . ?
C2 C1B N1 110.7(15) . . ?
C1B C2 N2 115.2(13) . . ?
C1B C2 C1A 43.8(13) . . ?
N2 C2 C1A 112.0(9) . . ?
C4 C3 N3 114.7(10) . . ?
C4 C3 H3C 108.6 . . ?
N3 C3 H3C 108.6 . . ?
C4 C3 H3D 108.6 . . ?
N3 C3 H3D 108.6 . . ?
H3C C3 H3D 107.6 . . ?
C3 C4 N4 113.0(9) . . ?
C3 C4 H4C 109.0 . . ?
N4 C4 H4C 109.0 . . ?
C3 C4 H4D 109.0 . . ?
N4 C4 H4D 109.0 . . ?
H4C C4 H4D 107.8 . . ?
N5 C5 C6 109.3(7) . . ?
N5 C5 H5C 109.8 . . ?
C6 C5 H5C 109.8 . . ?
N5 C5 H5D 109.8 . . ?
C6 C5 H5D 109.8 . . ?
H5C C5 H5D 108.3 . . ?
N6 C6 C5 110.1(7) . . ?
N6 C6 H6C 109.6 . . ?
C5 C6 H6C 109.6 . . ?
N6 C6 H6D 109.6 . . ?
C5 C6 H6D 109.6 . . ?
H6C C6 H6D 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se2 Ge1 Se1 Ge1 -114.33(6) . . . 3_766 ?
Se3 Ge1 Se1 Ge1 118.21(5) . . . 3_766 ?
Se1 Ge1 Se1 Ge1 0.0 3_766 . . 3_766 ?
O1 Dy1 N1 C1A 53.3(8) . . . . ?
O1 Dy1 N1 C1A 120.1(8) 3_676 . . . ?
N4 Dy1 N1 C1A -173.9(8) . . . . ?
N5 Dy1 N1 C1A -100.3(8) . . . . ?
N2 Dy1 N1 C1A -22.3(8) . . . . ?
N3 Dy1 N1 C1A -29.4(9) . . . . ?
N6 Dy1 N1 C1A -165.3(8) . . . . ?
Dy1 Dy1 N1 C1A 87.2(8) 3_676 . . . ?
O1 Dy1 N1 C1B 100.8(13) . . . . ?
O1 Dy1 N1 C1B 167.6(13) 3_676 . . . ?
N4 Dy1 N1 C1B -126.4(13) . . . . ?
N5 Dy1 N1 C1B -52.8(13) . . . . ?
N2 Dy1 N1 C1B 25.1(13) . . . . ?
N3 Dy1 N1 C1B 18.1(14) . . . . ?
N6 Dy1 N1 C1B -117.8(13) . . . . ?
Dy1 Dy1 N1 C1B 134.7(13) 3_676 . . . ?
O1 Dy1 N2 C2 -107.5(7) . . . . ?
O1 Dy1 N2 C2 -64.7(8) 3_676 . . . ?
N4 Dy1 N2 C2 156.8(7) . . . . ?
N5 Dy1 N2 C2 92.0(7) . . . . ?
N1 Dy1 N2 C2 -3.9(7) . . . . ?
N3 Dy1 N2 C2 171.0(8) . . . . ?
N6 Dy1 N2 C2 41.8(8) . . . . ?
Dy1 Dy1 N2 C2 -89.8(7) 3_676 . . . ?
O1 Dy1 N3 C3 101.7(8) . . . . ?
O1 Dy1 N3 C3 51.7(9) 3_676 . . . ?
N4 Dy1 N3 C3 -5.3(8) . . . . ?
N5 Dy1 N3 C3 -91.4(8) . . . . ?
N1 Dy1 N3 C3 -167.9(8) . . . . ?
N2 Dy1 N3 C3 -174.8(9) . . . . ?
N6 Dy1 N3 C3 -52.7(9) . . . . ?
Dy1 Dy1 N3 C3 79.3(8) 3_676 . . . ?
O1 Dy1 N4 C4 -46.0(7) . . . . ?
O1 Dy1 N4 C4 -110.6(7) 3_676 . . . ?
N5 Dy1 N4 C4 105.6(7) . . . . ?
N1 Dy1 N4 C4 -178.4(6) . . . . ?
N2 Dy1 N4 C4 41.5(8) . . . . ?
N3 Dy1 N4 C4 26.9(6) . . . . ?
N6 Dy1 N4 C4 173.3(7) . . . . ?
Dy1 Dy1 N4 C4 -78.6(6) 3_676 . . . ?
O1 Dy1 N5 C5 -159.4(6) . . . . ?
O1 Dy1 N5 C5 40.0(8) 3_676 . . . ?
N4 Dy1 N5 C5 103.9(6) . . . . ?
N1 Dy1 N5 C5 -48.7(6) . . . . ?
N2 Dy1 N5 C5 -114.9(6) . . . . ?
N3 Dy1 N5 C5 172.4(6) . . . . ?
N6 Dy1 N5 C5 22.6(6) . . . . ?
Dy1 Dy1 N5 C5 76.2(13) 3_676 . . . ?
O1 Dy1 N6 C6 -172.3(5) . . . . ?
O1 Dy1 N6 C6 -162.2(6) 3_676 . . . ?
N4 Dy1 N6 C6 -79.1(6) . . . . ?
N5 Dy1 N6 C6 6.2(5) . . . . ?
N1 Dy1 N6 C6 105.1(6) . . . . ?
N2 Dy1 N6 C6 61.7(6) . . . . ?
N3 Dy1 N6 C6 -35.3(7) . . . . ?
Dy1 Dy1 N6 C6 -166.1(5) 3_676 . . . ?
O1 Dy1 O1 Dy1 0.0 3_676 . . 3_676 ?
N4 Dy1 O1 Dy1 -74.8(3) . . . 3_676 ?
N5 Dy1 O1 Dy1 -166.5(4) . . . 3_676 ?
N1 Dy1 O1 Dy1 84.5(3) . . . 3_676 ?
N2 Dy1 O1 Dy1 149.1(3) . . . 3_676 ?
N3 Dy1 O1 Dy1 -138.6(3) . . . 3_676 ?
N6 Dy1 O1 Dy1 10.5(5) . . . 3_676 ?
C1B N1 C1A C2 -53.5(15) . . . . ?
Dy1 N1 C1A C2 45.7(13) . . . . ?
C1A N1 C1B C2 56.6(16) . . . . ?
Dy1 N1 C1B C2 -45(3) . . . . ?
N1 C1B C2 N2 41(3) . . . . ?
N1 C1B C2 C1A -54.9(16) . . . . ?
Dy1 N2 C2 C1B -18.8(17) . . . . ?
Dy1 N2 C2 C1A 29.2(12) . . . . ?
N1 C1A C2 C1B 55.7(15) . . . . ?
N1 C1A C2 N2 -48.4(15) . . . . ?
Dy1 N3 C3 C4 -18.2(14) . . . . ?
N3 C3 C4 N4 44.5(16) . . . . ?
Dy1 N4 C4 C3 -48.7(12) . . . . ?
Dy1 N5 C5 C6 -49.1(9) . . . . ?
Dy1 N6 C6 C5 -33.2(9) . . . . ?
N5 C5 C6 N6 52.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B Se3 0.90 2.75 3.595(7) 156.4 3_666
N4 H4A Se2 0.90 2.69 3.468(7) 145.6 3_676
N4 H4B Se2 0.90 2.73 3.592(7) 161.9 1_455
N5 H5A Se3 0.90 2.62 3.508(7) 169.5 3_666
N5 H5B Se2 0.90 2.80 3.639(7) 155.4 1_455
N6 H6A Se2 0.90 2.69 3.573(7) 166.9 3_676
N6 H6B Se3 0.90 2.86 3.648(7) 146.9 4_575
O1 H1 Se2 0.93 3.02 3.673(6) 128.3 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.176
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.196