# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1042329'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H31 La N7 Sb Se4'
_chemical_formula_sum            'C10 H31 La N7 Sb Se4'
_chemical_formula_weight         825.93

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'
La La -0.2871 2.4523 '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'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5828(8)
_cell_length_b                   9.3672(9)
_cell_length_c                   15.0847(14)
_cell_angle_alpha                77.4230(10)
_cell_angle_beta                 86.6340(10)
_cell_angle_gamma                70.0630(10)
_cell_volume                     1112.56(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    9.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3903
_exptl_absorpt_correction_T_max  0.5121
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15311
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3941
_reflns_number_gt                3742
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0118P)²+0.9746P] where P=(Fo²+2Fc²)/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         3941
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0414
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
La1 La 0.268508(18) 0.422782(17) 0.766583(11) 0.00912(5) Uani 1 1 d . . .
Sb1 Sb -0.17963(2) 0.743537(19) 0.768900(13) 0.01073(6) Uani 1 1 d . . .
Se1 Se -0.11302(3) 0.48709(3) 0.72438(2) 0.01235(7) Uani 1 1 d . . .
Se2 Se 0.07758(3) 0.71057(3) 0.85011(2) 0.01423(7) Uani 1 1 d . . .
Se3 Se -0.22123(4) 0.94779(3) 0.63144(2) 0.02082(8) Uani 1 1 d . . .
Se4 Se -0.42175(3) 0.78557(3) 0.86959(2) 0.01400(7) Uani 1 1 d . . .
N1 N 0.1465(3) 0.3137(3) 0.92710(17) 0.0175(5) Uani 1 1 d . . .
H1A H 0.1954 0.3329 0.9721 0.021 Uiso 1 1 d R . .
H1B H 0.0377 0.3678 0.9278 0.021 Uiso 1 1 d R . .
N2 N 0.2387(3) 0.1380(3) 0.78789(17) 0.0159(5) Uani 1 1 d . . .
H2C H 0.3415 0.0674 0.8029 0.019 Uiso 1 1 d R . .
N3 N 0.3236(3) 0.2919(3) 0.61361(18) 0.0183(6) Uani 1 1 d . . .
H3C H 0.4279 0.2853 0.5945 0.022 Uiso 1 1 d R . .
N4 N 0.1820(3) 0.6305(3) 0.60180(17) 0.0143(5) Uani 1 1 d . . .
H4C H 0.0694 0.6711 0.6010 0.017 Uiso 1 1 d R . .
N5 N 0.4504(3) 0.6115(3) 0.71033(18) 0.0163(5) Uani 1 1 d . . .
H5A H 0.4337 0.6752 0.7495 0.020 Uiso 1 1 d R . .
H5B H 0.5580 0.5515 0.7155 0.020 Uiso 1 1 d R . .
N6 N 0.5855(3) 0.2300(3) 0.77629(19) 0.0218(6) Uani 1 1 d . . .
H6A H 0.5933 0.1480 0.7521 0.026 Uiso 1 1 d R . .
H6B H 0.6505 0.2800 0.7445 0.026 Uiso 1 1 d R . .
N7 N 0.4592(3) 0.4247(3) 0.90467(17) 0.0169(5) Uani 1 1 d . . .
H7A H 0.4643 0.5208 0.8976 0.020 Uiso 1 1 d R . .
H7B H 0.4083 0.4052 0.9574 0.020 Uiso 1 1 d R . .
C1 C 0.1673(4) 0.1467(3) 0.9467(2) 0.0203(7) Uani 1 1 d . . .
H1C H 0.0936 0.1247 0.9950 0.024 Uiso 1 1 calc R . .
H1D H 0.2803 0.0857 0.9668 0.024 Uiso 1 1 calc R . .
C2 C 0.1285(4) 0.1028(3) 0.8626(2) 0.0217(7) Uani 1 1 d . . .
H2A H 0.1435 -0.0071 0.8754 0.026 Uiso 1 1 calc R . .
H2B H 0.0137 0.1602 0.8443 0.026 Uiso 1 1 calc R . .
C3 C 0.1889(4) 0.1123(3) 0.7022(2) 0.0217(7) Uani 1 1 d . . .
H3A H 0.0797 0.1858 0.6830 0.026 Uiso 1 1 calc R . .
H3B H 0.1839 0.0082 0.7114 0.026 Uiso 1 1 calc R . .
C4 C 0.3133(4) 0.1331(4) 0.6296(2) 0.0229(7) Uani 1 1 d . . .
H4A H 0.4215 0.0570 0.6482 0.027 Uiso 1 1 calc R . .
H4B H 0.2810 0.1153 0.5735 0.027 Uiso 1 1 calc R . .
C5 C 0.2069(4) 0.3996(3) 0.5403(2) 0.0175(6) Uani 1 1 d . . .
H5C H 0.0940 0.4091 0.5583 0.021 Uiso 1 1 calc R . .
H5D H 0.2285 0.3583 0.4855 0.021 Uiso 1 1 calc R . .
C6 C 0.2264(4) 0.5579(4) 0.5216(2) 0.0188(7) Uani 1 1 d . . .
H6C H 0.3403 0.5476 0.5056 0.023 Uiso 1 1 calc R . .
H6D H 0.1558 0.6246 0.4703 0.023 Uiso 1 1 calc R . .
C7 C 0.2412(4) 0.7644(3) 0.5929(2) 0.0180(7) Uani 1 1 d . . .
H7C H 0.1786 0.8315 0.6327 0.022 Uiso 1 1 calc R . .
H7D H 0.2231 0.8241 0.5309 0.022 Uiso 1 1 calc R . .
C8 C 0.4221(4) 0.7091(3) 0.6171(2) 0.0179(6) Uani 1 1 d . . .
H8C H 0.4859 0.6490 0.5742 0.022 Uiso 1 1 calc R . .
H8D H 0.4582 0.7975 0.6140 0.022 Uiso 1 1 calc R . .
C21 C 0.6417(4) 0.1755(3) 0.8725(2) 0.0211(7) Uani 1 1 d . . .
H21A H 0.7552 0.1047 0.8765 0.025 Uiso 1 1 calc R . .
H21B H 0.5727 0.1201 0.9066 0.025 Uiso 1 1 calc R . .
C22 C 0.6309(4) 0.3130(4) 0.9124(2) 0.0192(7) Uani 1 1 d . . .
H22A H 0.6652 0.2775 0.9759 0.023 Uiso 1 1 calc R . .
H22B H 0.7053 0.3642 0.8807 0.023 Uiso 1 1 calc R . .


_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
La1 N6 2.696(2) . ?
La1 N5 2.712(2) . ?
La1 N1 2.713(3) . ?
La1 N2 2.714(2) . ?
La1 N7 2.731(3) . ?
La1 N4 2.764(2) . ?
La1 N3 2.786(3) . ?
La1 Se2 3.1248(4) . ?
La1 Se1 3.1975(4) . ?
Sb1 Se3 2.4456(4) . ?
Sb1 Se4 2.4723(4) . ?
Sb1 Se2 2.4814(4) . ?
Sb1 Se1 2.5038(4) . ?
N1 C1 1.477(4) . ?
N1 H1A 0.8982 . ?
N1 H1B 0.8985 . ?
N2 C3 1.477(4) . ?
N2 C2 1.483(4) . ?
N2 H2C 0.9097 . ?
N3 C5 1.482(4) . ?
N3 C4 1.487(4) . ?
N3 H3C 0.9103 . ?
N4 C6 1.483(4) . ?
N4 C7 1.483(4) . ?
N4 H4C 0.9096 . ?
N5 C8 1.484(4) . ?
N5 H5A 0.9003 . ?
N5 H5B 0.9001 . ?
N6 C21 1.481(4) . ?
N6 H6A 0.9004 . ?
N6 H6B 0.8999 . ?
N7 C22 1.482(4) . ?
N7 H7A 0.8982 . ?
N7 H7B 0.8990 . ?
C1 C2 1.503(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.513(4) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.499(4) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C21 C22 1.510(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 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
N6 La1 N5 75.11(8) . . ?
N6 La1 N1 102.32(8) . . ?
N5 La1 N1 135.82(8) . . ?
N6 La1 N2 76.65(8) . . ?
N5 La1 N2 148.89(8) . . ?
N1 La1 N2 63.55(8) . . ?
N6 La1 N7 63.69(8) . . ?
N5 La1 N7 68.41(8) . . ?
N1 La1 N7 71.22(8) . . ?
N2 La1 N7 109.70(8) . . ?
N6 La1 N4 113.74(8) . . ?
N5 La1 N4 62.43(7) . . ?
N1 La1 N4 143.64(7) . . ?
N2 La1 N4 119.47(7) . . ?
N7 La1 N4 128.83(7) . . ?
N6 La1 N3 72.67(8) . . ?
N5 La1 N3 95.59(8) . . ?
N1 La1 N3 126.37(8) . . ?
N2 La1 N3 63.42(8) . . ?
N7 La1 N3 135.94(7) . . ?
N4 La1 N3 64.29(7) . . ?
N6 La1 Se2 134.04(6) . . ?
N5 La1 Se2 77.95(5) . . ?
N1 La1 Se2 73.19(5) . . ?
N2 La1 Se2 132.27(5) . . ?
N7 La1 Se2 72.02(5) . . ?
N4 La1 Se2 84.55(5) . . ?
N3 La1 Se2 147.01(5) . . ?
N6 La1 Se1 148.84(6) . . ?
N5 La1 Se1 128.62(5) . . ?
N1 La1 Se1 75.09(6) . . ?
N2 La1 Se1 74.55(5) . . ?
N7 La1 Se1 138.61(5) . . ?
N4 La1 Se1 71.73(5) . . ?
N3 La1 Se1 83.93(5) . . ?
Se2 La1 Se1 75.794(8) . . ?
Se3 Sb1 Se4 113.198(12) . . ?
Se3 Sb1 Se2 110.106(13) . . ?
Se4 Sb1 Se2 111.846(14) . . ?
Se3 Sb1 Se1 108.993(14) . . ?
Se4 Sb1 Se1 109.772(12) . . ?
Se2 Sb1 Se1 102.350(11) . . ?
Sb1 Se1 La1 88.133(10) . . ?
Sb1 Se2 La1 90.184(11) . . ?
C1 N1 La1 115.76(18) . . ?
C1 N1 H1A 108.6 . . ?
La1 N1 H1A 108.4 . . ?
C1 N1 H1B 108.2 . . ?
La1 N1 H1B 108.2 . . ?
H1A N1 H1B 107.4 . . ?
C3 N2 C2 110.6(2) . . ?
C3 N2 La1 111.81(17) . . ?
C2 N2 La1 114.33(17) . . ?
C3 N2 H2C 106.7 . . ?
C2 N2 H2C 106.4 . . ?
La1 N2 H2C 106.5 . . ?
C5 N3 C4 111.3(2) . . ?
C5 N3 La1 108.57(17) . . ?
C4 N3 La1 114.62(19) . . ?
C5 N3 H3C 107.3 . . ?
C4 N3 H3C 107.4 . . ?
La1 N3 H3C 107.4 . . ?
C6 N4 C7 111.3(2) . . ?
C6 N4 La1 114.17(17) . . ?
C7 N4 La1 113.17(18) . . ?
C6 N4 H4C 105.8 . . ?
C7 N4 H4C 105.8 . . ?
La1 N4 H4C 105.7 . . ?
C8 N5 La1 118.85(18) . . ?
C8 N5 H5A 107.7 . . ?
La1 N5 H5A 107.6 . . ?
C8 N5 H5B 107.6 . . ?
La1 N5 H5B 107.5 . . ?
H5A N5 H5B 107.0 . . ?
C21 N6 La1 109.38(18) . . ?
C21 N6 H6A 109.7 . . ?
La1 N6 H6A 109.8 . . ?
C21 N6 H6B 109.8 . . ?
La1 N6 H6B 109.9 . . ?
H6A N6 H6B 108.2 . . ?
C22 N7 La1 116.09(18) . . ?
C22 N7 H7A 108.2 . . ?
La1 N7 H7A 108.3 . . ?
C22 N7 H7B 108.2 . . ?
La1 N7 H7B 108.4 . . ?
H7A N7 H7B 107.3 . . ?
N1 C1 C2 109.7(2) . . ?
N1 C1 H1C 109.7 . . ?
C2 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
C2 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?
N2 C2 C1 110.2(3) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 109.5(3) . . ?
N2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 C3 111.1(2) . . ?
N3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 110.3(3) . . ?
N3 C5 H5C 109.6 . . ?
C6 C5 H5C 109.6 . . ?
N3 C5 H5D 109.6 . . ?
C6 C5 H5D 109.6 . . ?
H5C C5 H5D 108.1 . . ?
N4 C6 C5 111.3(3) . . ?
N4 C6 H6C 109.4 . . ?
C5 C6 H6C 109.4 . . ?
N4 C6 H6D 109.4 . . ?
C5 C6 H6D 109.4 . . ?
H6C C6 H6D 108.0 . . ?
N4 C7 C8 110.5(2) . . ?
N4 C7 H7C 109.6 . . ?
C8 C7 H7C 109.6 . . ?
N4 C7 H7D 109.6 . . ?
C8 C7 H7D 109.6 . . ?
H7C C7 H7D 108.1 . . ?
N5 C8 C7 109.4(2) . . ?
N5 C8 H8C 109.8 . . ?
C7 C8 H8C 109.8 . . ?
N5 C8 H8D 109.8 . . ?
C7 C8 H8D 109.8 . . ?
H8C C8 H8D 108.2 . . ?
N6 C21 C22 109.6(2) . . ?
N6 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N6 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
N7 C22 C21 110.6(2) . . ?
N7 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.112
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ib
_database_code_depnum_ccdc_archive 'CCDC 1042330'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H31 Ce N7 Sb Se4'
_chemical_formula_sum            'C10 H31 Ce N7 Sb Se4'
_chemical_formula_weight         827.14

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5633(6)
_cell_length_b                   9.3321(7)
_cell_length_c                   15.0413(11)
_cell_angle_alpha                77.3350(10)
_cell_angle_beta                 86.7650(10)
_cell_angle_gamma                70.0340(10)
_cell_volume                     1102.05(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_exptl_absorpt_coefficient_mu    9.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2229
_exptl_absorpt_correction_T_max  0.3045
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14491
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3865
_reflns_number_gt                3450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0268P)²+2.8910P] where P=(Fo²+2Fc²)/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         3865
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Ce1 Ce 0.26795(3) 0.42234(3) 0.266858(16) 0.01097(7) Uani 1 1 d . . .
Sb1 Sb -0.17897(3) 0.74356(3) 0.26858(2) 0.01236(8) Uani 1 1 d . . .
Se1 Se -0.11203(5) 0.48666(5) 0.22406(3) 0.01380(11) Uani 1 1 d . . .
Se2 Se 0.07951(5) 0.70910(5) 0.34990(3) 0.01644(11) Uani 1 1 d . . .
Se3 Se -0.22081(6) 0.94901(6) 0.13089(3) 0.02320(12) Uani 1 1 d . . .
Se4 Se -0.42152(5) 0.78548(5) 0.36909(3) 0.01532(11) Uani 1 1 d . . .
N1 N 0.1444(5) 0.3164(5) 0.4261(3) 0.0199(9) Uani 1 1 d . . .
H1A H 0.1925 0.3371 0.4712 0.024 Uiso 1 1 calc R . .
H1B H 0.0350 0.3705 0.4259 0.024 Uiso 1 1 calc R . .
N2 N 0.2380(5) 0.1391(4) 0.2888(3) 0.0187(9) Uani 1 1 d . . .
H2C H 0.3414 0.0684 0.3036 0.022 Uiso 1 1 calc R . .
N3 N 0.3232(5) 0.2926(5) 0.1148(3) 0.0201(9) Uani 1 1 d . . .
H3C H 0.4279 0.2857 0.0961 0.024 Uiso 1 1 calc R . .
N4 N 0.1819(5) 0.6314(5) 0.1032(3) 0.0160(8) Uani 1 1 d . . .
H4C H 0.0690 0.6725 0.1024 0.019 Uiso 1 1 calc R . .
N5 N 0.4498(5) 0.6079(5) 0.2116(3) 0.0195(9) Uani 1 1 d . . .
H5A H 0.4341 0.6707 0.2513 0.023 Uiso 1 1 calc R . .
H5B H 0.5574 0.5467 0.2167 0.023 Uiso 1 1 calc R . .
N6 N 0.5823(5) 0.2300(5) 0.2763(3) 0.0242(9) Uani 1 1 d . . .
H6A H 0.5894 0.1478 0.2522 0.029 Uiso 1 1 calc R . .
H6B H 0.6470 0.2801 0.2440 0.029 Uiso 1 1 calc R . .
N7 N 0.4573(5) 0.4232(5) 0.4045(3) 0.0190(9) Uani 1 1 d . . .
H7A H 0.4607 0.5203 0.3980 0.023 Uiso 1 1 calc R . .
H7B H 0.4064 0.4020 0.4573 0.023 Uiso 1 1 calc R . .
C1 C 0.1667(6) 0.1492(6) 0.4474(3) 0.0216(11) Uani 1 1 d . . .
H1C H 0.0928 0.1278 0.4958 0.026 Uiso 1 1 calc R . .
H1D H 0.2801 0.0890 0.4682 0.026 Uiso 1 1 calc R . .
C2 C 0.1293(7) 0.1028(6) 0.3641(4) 0.0252(11) Uani 1 1 d . . .
H2A H 0.1466 -0.0081 0.3776 0.030 Uiso 1 1 calc R . .
H2B H 0.0138 0.1585 0.3457 0.030 Uiso 1 1 calc R . .
C3 C 0.1880(6) 0.1121(6) 0.2031(4) 0.0240(11) Uani 1 1 d . . .
H3A H 0.0783 0.1854 0.1837 0.029 Uiso 1 1 calc R . .
H3B H 0.1838 0.0073 0.2129 0.029 Uiso 1 1 calc R . .
C4 C 0.3125(7) 0.1332(6) 0.1305(4) 0.0258(11) Uani 1 1 d . . .
H4A H 0.4209 0.0565 0.1492 0.031 Uiso 1 1 calc R . .
H4B H 0.2798 0.1160 0.0741 0.031 Uiso 1 1 calc R . .
C5 C 0.2067(6) 0.4005(6) 0.0407(3) 0.0194(10) Uani 1 1 d . . .
H5C H 0.0935 0.4091 0.0579 0.023 Uiso 1 1 calc R . .
H5D H 0.2299 0.3595 -0.0144 0.023 Uiso 1 1 calc R . .
C6 C 0.2411(6) 0.7652(6) 0.0941(3) 0.0211(11) Uani 1 1 d . . .
H6C H 0.1786 0.8330 0.1338 0.025 Uiso 1 1 calc R . .
H6D H 0.2236 0.8250 0.0318 0.025 Uiso 1 1 calc R . .
C8 C 0.2250(6) 0.5589(6) 0.0231(3) 0.0232(11) Uani 1 1 d . . .
H8A H 0.3388 0.5491 0.0067 0.028 Uiso 1 1 calc R . .
H8B H 0.1535 0.6262 -0.0281 0.028 Uiso 1 1 calc R . .
C7 C 0.4228(6) 0.7076(6) 0.1191(3) 0.0202(10) Uani 1 1 d . . .
H7C H 0.4866 0.6484 0.0758 0.024 Uiso 1 1 calc R . .
H7D H 0.4598 0.7955 0.1173 0.024 Uiso 1 1 calc R . .
C9 C 0.6409(6) 0.1747(6) 0.3731(4) 0.0240(11) Uani 1 1 d . . .
H9A H 0.7549 0.1041 0.3768 0.029 Uiso 1 1 calc R . .
H9B H 0.5727 0.1187 0.4078 0.029 Uiso 1 1 calc R . .
C10 C 0.6300(6) 0.3132(6) 0.4124(3) 0.0210(11) Uani 1 1 d . . .
H10A H 0.6653 0.2782 0.4760 0.025 Uiso 1 1 calc R . .
H10B H 0.7034 0.3654 0.3799 0.025 Uiso 1 1 calc R . .


_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
Ce1 N6 2.668(4) . ?
Ce1 N5 2.679(4) . ?
Ce1 N1 2.687(4) . ?
Ce1 N2 2.689(4) . ?
Ce1 N7 2.704(4) . ?
Ce1 N4 2.743(4) . ?
Ce1 N3 2.760(4) . ?
Ce1 Se2 3.1008(5) . ?
Ce1 Se1 3.1774(5) . ?
Sb1 Se3 2.4428(6) . ?
Sb1 Se4 2.4703(5) . ?
Sb1 Se2 2.4791(5) . ?
Sb1 Se1 2.4994(5) . ?
N1 C1 1.469(6) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.478(6) . ?
N2 C2 1.480(6) . ?
N2 H2C 0.9100 . ?
N3 C5 1.482(6) . ?
N3 C4 1.488(7) . ?
N3 H3C 0.9100 . ?
N4 C8 1.478(6) . ?
N4 C6 1.478(6) . ?
N4 H4C 0.9100 . ?
N5 C7 1.475(6) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C9 1.489(6) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C10 1.478(6) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
C1 C2 1.497(7) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C8 1.504(7) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 C7 1.503(7) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C9 C10 1.508(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 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
N6 Ce1 N5 74.83(13) . . ?
N6 Ce1 N1 102.98(13) . . ?
N5 Ce1 N1 135.67(12) . . ?
N6 Ce1 N2 76.59(13) . . ?
N5 Ce1 N2 148.75(12) . . ?
N1 Ce1 N2 63.70(12) . . ?
N6 Ce1 N7 63.94(12) . . ?
N5 Ce1 N7 68.35(12) . . ?
N1 Ce1 N7 71.24(12) . . ?
N2 Ce1 N7 109.42(12) . . ?
N6 Ce1 N4 113.68(12) . . ?
N5 Ce1 N4 62.39(12) . . ?
N1 Ce1 N4 143.10(12) . . ?
N2 Ce1 N4 120.07(12) . . ?
N7 Ce1 N4 128.59(12) . . ?
N6 Ce1 N3 72.31(12) . . ?
N5 Ce1 N3 95.38(12) . . ?
N1 Ce1 N3 126.79(12) . . ?
N2 Ce1 N3 63.76(12) . . ?
N7 Ce1 N3 135.85(12) . . ?
N4 Ce1 N3 64.64(12) . . ?
N6 Ce1 Se2 134.05(9) . . ?
N5 Ce1 Se2 78.03(9) . . ?
N1 Ce1 Se2 72.74(9) . . ?
N2 Ce1 Se2 132.22(8) . . ?
N7 Ce1 Se2 71.85(8) . . ?
N4 Ce1 Se2 84.27(8) . . ?
N3 Ce1 Se2 147.16(8) . . ?
N6 Ce1 Se1 148.56(9) . . ?
N5 Ce1 Se1 128.99(8) . . ?
N1 Ce1 Se1 74.78(9) . . ?
N2 Ce1 Se1 74.49(9) . . ?
N7 Ce1 Se1 138.63(8) . . ?
N4 Ce1 Se1 71.86(8) . . ?
N3 Ce1 Se1 83.97(8) . . ?
Se2 Ce1 Se1 76.113(13) . . ?
Se3 Sb1 Se4 113.171(19) . . ?
Se3 Sb1 Se2 110.06(2) . . ?
Se4 Sb1 Se2 112.124(19) . . ?
Se3 Sb1 Se1 109.05(2) . . ?
Se4 Sb1 Se1 109.774(18) . . ?
Se2 Sb1 Se1 102.057(18) . . ?
Sb1 Se1 Ce1 88.121(15) . . ?
Sb1 Se2 Ce1 90.225(16) . . ?
C1 N1 Ce1 115.9(3) . . ?
C1 N1 H1A 108.3 . . ?
Ce1 N1 H1A 108.3 . . ?
C1 N1 H1B 108.3 . . ?
Ce1 N1 H1B 108.3 . . ?
H1A N1 H1B 107.4 . . ?
C3 N2 C2 110.7(4) . . ?
C3 N2 Ce1 112.1(3) . . ?
C2 N2 Ce1 114.7(3) . . ?
C3 N2 H2C 106.2 . . ?
C2 N2 H2C 106.2 . . ?
Ce1 N2 H2C 106.2 . . ?
C5 N3 C4 110.9(4) . . ?
C5 N3 Ce1 108.9(3) . . ?
C4 N3 Ce1 114.7(3) . . ?
C5 N3 H3C 107.4 . . ?
C4 N3 H3C 107.4 . . ?
Ce1 N3 H3C 107.4 . . ?
C8 N4 C6 111.5(4) . . ?
C8 N4 Ce1 113.9(3) . . ?
C6 N4 Ce1 113.7(3) . . ?
C8 N4 H4C 105.7 . . ?
C6 N4 H4C 105.7 . . ?
Ce1 N4 H4C 105.7 . . ?
C7 N5 Ce1 119.7(3) . . ?
C7 N5 H5A 107.4 . . ?
Ce1 N5 H5A 107.4 . . ?
C7 N5 H5B 107.4 . . ?
Ce1 N5 H5B 107.4 . . ?
H5A N5 H5B 106.9 . . ?
C9 N6 Ce1 109.7(3) . . ?
C9 N6 H6A 109.7 . . ?
Ce1 N6 H6A 109.7 . . ?
C9 N6 H6B 109.7 . . ?
Ce1 N6 H6B 109.7 . . ?
H6A N6 H6B 108.2 . . ?
C10 N7 Ce1 116.6(3) . . ?
C10 N7 H7A 108.1 . . ?
Ce1 N7 H7A 108.1 . . ?
C10 N7 H7B 108.1 . . ?
Ce1 N7 H7B 108.1 . . ?
H7A N7 H7B 107.3 . . ?
N1 C1 C2 109.5(4) . . ?
N1 C1 H1C 109.8 . . ?
C2 C1 H1C 109.8 . . ?
N1 C1 H1D 109.8 . . ?
C2 C1 H1D 109.8 . . ?
H1C C1 H1D 108.2 . . ?
N2 C2 C1 110.3(4) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 109.2(4) . . ?
N2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C3 111.1(4) . . ?
N3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C8 110.0(4) . . ?
N3 C5 H5C 109.7 . . ?
C8 C5 H5C 109.7 . . ?
N3 C5 H5D 109.7 . . ?
C8 C5 H5D 109.7 . . ?
H5C C5 H5D 108.2 . . ?
N4 C6 C7 109.8(4) . . ?
N4 C6 H6C 109.7 . . ?
C7 C6 H6C 109.7 . . ?
N4 C6 H6D 109.7 . . ?
C7 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
N4 C8 C5 112.2(4) . . ?
N4 C8 H8A 109.2 . . ?
C5 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C5 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C7 C6 109.3(4) . . ?
N5 C7 H7C 109.8 . . ?
C6 C7 H7C 109.8 . . ?
N5 C7 H7D 109.8 . . ?
C6 C7 H7D 109.8 . . ?
H7C C7 H7D 108.3 . . ?
N6 C9 C10 109.2(4) . . ?
N6 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N6 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
N7 C10 C9 109.9(4) . . ?
N7 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N7 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.138
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ic
_database_code_depnum_ccdc_archive 'CCDC 1042331'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H31 N7 Pr Sb Se4'
_chemical_formula_sum            'C10 H31 N7 Pr Sb Se4'
_chemical_formula_weight         827.93

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5433(4)
_cell_length_b                   9.3151(5)
_cell_length_c                   15.0116(7)
_cell_angle_alpha                77.3750(10)
_cell_angle_beta                 86.8600(10)
_cell_angle_gamma                70.1880(10)
_cell_volume                     1096.52(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    10.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_T_max  0.5010
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13294
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3869
_reflns_number_gt                3653
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0095P)²+2.6473P] where P=(Fo²+2Fc²)/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         3869
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
Pr1 Pr 0.73215(2) 0.57820(2) 0.232944(13) 0.01117(6) Uani 1 1 d . . .
Sb1 Sb 1.17830(3) 0.25663(3) 0.231975(16) 0.01230(7) Uani 1 1 d . . .
Se1 Se 0.91906(5) 0.29189(4) 0.15058(3) 0.01668(9) Uani 1 1 d . . .
Se2 Se 1.11134(4) 0.51391(4) 0.27643(2) 0.01403(9) Uani 1 1 d . . .
Se3 Se 1.21995(5) 0.05059(5) 0.36961(3) 0.02433(10) Uani 1 1 d . . .
Se4 Se 1.42123(5) 0.21464(4) 0.13155(2) 0.01536(9) Uani 1 1 d . . .
N1 N 0.5480(4) 0.3960(4) 0.2872(2) 0.0202(7) Uani 1 1 d . . .
H1A H 0.4407 0.4582 0.2824 0.024 Uiso 1 1 calc R . .
H1B H 0.5622 0.3341 0.2469 0.024 Uiso 1 1 calc R . .
N2 N 0.8169(4) 0.3702(4) 0.3955(2) 0.0177(7) Uani 1 1 d . . .
H2C H 0.9299 0.3291 0.3965 0.021 Uiso 1 1 calc R . .
N3 N 0.6772(4) 0.7074(4) 0.3849(2) 0.0224(7) Uani 1 1 d . . .
H3C H 0.5722 0.7141 0.4035 0.027 Uiso 1 1 calc R . .
N4 N 0.7621(4) 0.8600(4) 0.2112(2) 0.0190(7) Uani 1 1 d . . .
H4C H 0.6585 0.9304 0.1960 0.023 Uiso 1 1 calc R . .
N5 N 0.8562(4) 0.6821(4) 0.0748(2) 0.0195(7) Uani 1 1 d . . .
H5A H 0.9659 0.6281 0.0754 0.023 Uiso 1 1 calc R . .
H5B H 0.8086 0.6605 0.0297 0.023 Uiso 1 1 calc R . .
N6 N 0.4202(4) 0.7717(4) 0.2229(2) 0.0244(8) Uani 1 1 d . . .
H6A H 0.3550 0.7228 0.2561 0.029 Uiso 1 1 calc R . .
H6B H 0.4146 0.8546 0.2460 0.029 Uiso 1 1 calc R . .
N7 N 0.5440(4) 0.5768(4) 0.0953(2) 0.0199(7) Uani 1 1 d . . .
H7A H 0.5950 0.5983 0.0425 0.024 Uiso 1 1 calc R . .
H7B H 0.5405 0.4796 0.1018 0.024 Uiso 1 1 calc R . .
C1 C 0.5747(5) 0.2946(5) 0.3796(3) 0.0219(9) Uani 1 1 d . . .
H1C H 0.5372 0.2069 0.3808 0.026 Uiso 1 1 calc R . .
H1D H 0.5112 0.3530 0.4234 0.026 Uiso 1 1 calc R . .
C2 C 0.7574(5) 0.2364(5) 0.4044(3) 0.0231(9) Uani 1 1 d . . .
H2A H 0.7754 0.1760 0.4667 0.028 Uiso 1 1 calc R . .
H2B H 0.8194 0.1690 0.3643 0.028 Uiso 1 1 calc R . .
C3 C 0.7738(5) 0.4416(5) 0.4764(3) 0.0231(9) Uani 1 1 d . . .
H3A H 0.8452 0.3737 0.5277 0.028 Uiso 1 1 calc R . .
H3B H 0.6596 0.4516 0.4926 0.028 Uiso 1 1 calc R . .
C4 C 0.7933(5) 0.5994(5) 0.4588(3) 0.0217(8) Uani 1 1 d . . .
H4A H 0.7707 0.6403 0.5140 0.026 Uiso 1 1 calc R . .
H4B H 0.9068 0.5903 0.4415 0.026 Uiso 1 1 calc R . .
C5 C 0.6871(6) 0.8666(5) 0.3683(3) 0.0275(9) Uani 1 1 d . . .
H5C H 0.7189 0.8851 0.4247 0.033 Uiso 1 1 calc R . .
H5D H 0.5783 0.9426 0.3492 0.033 Uiso 1 1 calc R . .
C6 C 0.8109(5) 0.8883(5) 0.2965(3) 0.0251(9) Uani 1 1 d . . .
H6C H 0.8142 0.9936 0.2865 0.030 Uiso 1 1 calc R . .
H6D H 0.9209 0.8158 0.3163 0.030 Uiso 1 1 calc R . .
C7 C 0.8712(6) 0.8966(5) 0.1358(3) 0.0260(9) Uani 1 1 d . . .
H7C H 0.9869 0.8419 0.1545 0.031 Uiso 1 1 calc R . .
H7D H 0.8531 1.0078 0.1218 0.031 Uiso 1 1 calc R . .
C8 C 0.8344(6) 0.8483(5) 0.0527(3) 0.0252(9) Uani 1 1 d . . .
H8A H 0.7210 0.9081 0.0314 0.030 Uiso 1 1 calc R . .
H8B H 0.9088 0.8690 0.0042 0.030 Uiso 1 1 calc R . .
C9 C 0.3597(5) 0.8254(5) 0.1266(3) 0.0241(9) Uani 1 1 d . . .
H9A H 0.4263 0.8827 0.0912 0.029 Uiso 1 1 calc R . .
H9B H 0.2451 0.8947 0.1236 0.029 Uiso 1 1 calc R . .
C10 C 0.3713(5) 0.6868(5) 0.0875(3) 0.0209(8) Uani 1 1 d . . .
H10A H 0.2979 0.6342 0.1200 0.025 Uiso 1 1 calc R . .
H10B H 0.3359 0.7216 0.0238 0.025 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 N6 2.654(3) . ?
Pr1 N1 2.661(3) . ?
Pr1 N5 2.667(3) . ?
Pr1 N4 2.671(3) . ?
Pr1 N7 2.691(3) . ?
Pr1 N2 2.722(3) . ?
Pr1 N3 2.751(3) . ?
Pr1 Se1 3.0871(4) . ?
Pr1 Se2 3.1663(4) . ?
Sb1 Se3 2.4420(4) . ?
Sb1 Se4 2.4693(4) . ?
Sb1 Se1 2.4767(4) . ?
Sb1 Se2 2.4988(4) . ?
N1 C1 1.478(5) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.476(5) . ?
N2 C3 1.480(5) . ?
N2 H2C 0.9100 . ?
N3 C4 1.478(5) . ?
N3 C5 1.480(5) . ?
N3 H3C 0.9100 . ?
N4 C6 1.471(5) . ?
N4 C7 1.482(5) . ?
N4 H4C 0.9100 . ?
N5 C8 1.459(5) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C9 1.482(5) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C10 1.477(5) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
C1 C2 1.507(6) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.500(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.499(6) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.498(6) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.503(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 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
N6 Pr1 N1 74.80(10) . . ?
N6 Pr1 N5 102.87(11) . . ?
N1 Pr1 N5 135.52(10) . . ?
N6 Pr1 N4 75.99(10) . . ?
N1 Pr1 N4 148.21(10) . . ?
N5 Pr1 N4 63.93(10) . . ?
N6 Pr1 N7 64.23(10) . . ?
N1 Pr1 N7 68.11(10) . . ?
N5 Pr1 N7 71.18(10) . . ?
N4 Pr1 N7 109.38(10) . . ?
N6 Pr1 N2 113.98(10) . . ?
N1 Pr1 N2 62.68(9) . . ?
N5 Pr1 N2 142.92(10) . . ?
N4 Pr1 N2 120.24(9) . . ?
N7 Pr1 N2 128.47(9) . . ?
N6 Pr1 N3 72.20(10) . . ?
N1 Pr1 N3 95.23(10) . . ?
N5 Pr1 N3 127.02(10) . . ?
N4 Pr1 N3 63.81(10) . . ?
N7 Pr1 N3 135.96(10) . . ?
N2 Pr1 N3 64.69(10) . . ?
N6 Pr1 Se1 134.31(7) . . ?
N1 Pr1 Se1 78.25(7) . . ?
N5 Pr1 Se1 72.65(7) . . ?
N4 Pr1 Se1 132.44(7) . . ?
N7 Pr1 Se1 71.74(7) . . ?
N2 Pr1 Se1 84.08(7) . . ?
N3 Pr1 Se1 147.05(7) . . ?
N6 Pr1 Se2 148.14(7) . . ?
N1 Pr1 Se2 129.44(7) . . ?
N5 Pr1 Se2 74.77(7) . . ?
N4 Pr1 Se2 74.63(7) . . ?
N7 Pr1 Se2 138.61(7) . . ?
N2 Pr1 Se2 71.83(6) . . ?
N3 Pr1 Se2 83.91(7) . . ?
Se1 Pr1 Se2 76.211(10) . . ?
Se3 Sb1 Se4 113.057(16) . . ?
Se3 Sb1 Se1 110.078(16) . . ?
Se4 Sb1 Se1 112.273(15) . . ?
Se3 Sb1 Se2 109.258(16) . . ?
Se4 Sb1 Se2 109.824(14) . . ?
Se1 Sb1 Se2 101.736(14) . . ?
Sb1 Se1 Pr1 90.415(12) . . ?
Sb1 Se2 Pr1 88.209(11) . . ?
C1 N1 Pr1 119.8(2) . . ?
C1 N1 H1A 107.4 . . ?
Pr1 N1 H1A 107.4 . . ?
C1 N1 H1B 107.4 . . ?
Pr1 N1 H1B 107.4 . . ?
H1A N1 H1B 106.9 . . ?
C2 N2 C3 111.1(3) . . ?
C2 N2 Pr1 113.7(2) . . ?
C3 N2 Pr1 114.2(2) . . ?
C2 N2 H2C 105.6 . . ?
C3 N2 H2C 105.6 . . ?
Pr1 N2 H2C 105.6 . . ?
C4 N3 C5 111.7(3) . . ?
C4 N3 Pr1 108.7(2) . . ?
C5 N3 Pr1 114.2(2) . . ?
C4 N3 H3C 107.3 . . ?
C5 N3 H3C 107.3 . . ?
Pr1 N3 H3C 107.3 . . ?
C6 N4 C7 110.7(3) . . ?
C6 N4 Pr1 112.4(2) . . ?
C7 N4 Pr1 114.7(2) . . ?
C6 N4 H4C 106.1 . . ?
C7 N4 H4C 106.1 . . ?
Pr1 N4 H4C 106.1 . . ?
C8 N5 Pr1 116.2(2) . . ?
C8 N5 H5A 108.2 . . ?
Pr1 N5 H5A 108.2 . . ?
C8 N5 H5B 108.2 . . ?
Pr1 N5 H5B 108.2 . . ?
H5A N5 H5B 107.4 . . ?
C9 N6 Pr1 110.2(2) . . ?
C9 N6 H6A 109.6 . . ?
Pr1 N6 H6A 109.6 . . ?
C9 N6 H6B 109.6 . . ?
Pr1 N6 H6B 109.6 . . ?
H6A N6 H6B 108.1 . . ?
C10 N7 Pr1 116.4(2) . . ?
C10 N7 H7A 108.2 . . ?
Pr1 N7 H7A 108.2 . . ?
C10 N7 H7B 108.2 . . ?
Pr1 N7 H7B 108.2 . . ?
H7A N7 H7B 107.3 . . ?
N1 C1 C2 109.0(3) . . ?
N1 C1 H1C 109.9 . . ?
C2 C1 H1C 109.9 . . ?
N1 C1 H1D 109.9 . . ?
C2 C1 H1D 109.9 . . ?
H1C C1 H1D 108.3 . . ?
N2 C2 C1 109.7(3) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 111.6(3) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 110.1(3) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 111.5(3) . . ?
N3 C5 H5C 109.3 . . ?
C6 C5 H5C 109.3 . . ?
N3 C5 H5D 109.3 . . ?
C6 C5 H5D 109.3 . . ?
H5C C5 H5D 108.0 . . ?
N4 C6 C5 109.1(3) . . ?
N4 C6 H6C 109.9 . . ?
C5 C6 H6C 109.9 . . ?
N4 C6 H6D 109.9 . . ?
C5 C6 H6D 109.9 . . ?
H6C C6 H6D 108.3 . . ?
N4 C7 C8 110.0(3) . . ?
N4 C7 H7C 109.7 . . ?
C8 C7 H7C 109.7 . . ?
N4 C7 H7D 109.7 . . ?
C8 C7 H7D 109.7 . . ?
H7C C7 H7D 108.2 . . ?
N5 C8 C7 109.5(3) . . ?
N5 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N5 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N6 C9 C10 109.6(3) . . ?
N6 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N6 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N7 C10 C9 110.3(3) . . ?
N7 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N7 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.112
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIa
_database_code_depnum_ccdc_archive 'CCDC 1042332'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 H48 N10 O2 Sb2 Se8 Y2, C16 H48 Cl2 N10 O2 Y2'
_chemical_formula_sum            'C32 H96 Cl2 N20 O4 Sb2 Se8 Y4'
_chemical_formula_weight         2127.03

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'
Cl Cl 0.1484 0.1585 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1347(11)
_cell_length_b                   16.1264(14)
_cell_length_c                   16.8510(15)
_cell_angle_alpha                94.795(2)
_cell_angle_beta                 91.429(2)
_cell_angle_gamma                90.047(2)
_cell_volume                     3285.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    8.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2056
_exptl_absorpt_correction_T_max  0.2972
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45020
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11623
_reflns_number_gt                9659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0325P)²+18.9060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11623
_refine_ls_number_parameters     649
_refine_ls_number_restraints     894
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.040
_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
Sb1 Sb 0.09563(3) 0.70111(2) 0.27418(2) 0.01423(9) Uani 1 1 d . . .
Sb2 Sb 0.57118(3) 0.31457(2) 0.22057(2) 0.01700(9) Uani 1 1 d . . .
Y1 Y 0.57974(4) 0.54910(3) 0.42383(3) 0.01101(11) Uani 1 1 d . . .
Y2 Y 0.12284(4) 0.48410(3) 0.06532(3) 0.01240(11) Uani 1 1 d . . .
Y3 Y -0.06436(4) 1.07188(3) 0.43383(3) 0.01154(11) Uani 1 1 d . . .
Y4 Y 0.63181(5) 0.03640(3) -0.03793(3) 0.01790(13) Uani 1 1 d . . .
Se1 Se 0.46671(5) 0.42228(4) 0.30345(3) 0.01809(13) Uani 1 1 d . . .
Se2 Se 0.75208(5) 0.37139(4) 0.18665(4) 0.02717(15) Uani 1 1 d . . .
Se3 Se 0.59837(5) 0.19128(4) 0.29510(4) 0.02873(15) Uani 1 1 d . . .
Se4 Se 0.45577(5) 0.27934(4) 0.09906(4) 0.02432(14) Uani 1 1 d . . .
Se5 Se 0.11000(5) 0.66637(4) 0.12760(3) 0.01913(13) Uani 1 1 d . . .
Se6 Se 0.19335(5) 0.83511(4) 0.30135(4) 0.02289(14) Uani 1 1 d . . .
Se7 Se -0.10009(5) 0.71015(4) 0.30932(4) 0.02255(14) Uani 1 1 d . . .
Se8 Se 0.18640(5) 0.59286(4) 0.34844(3) 0.02092(13) Uani 1 1 d . . .
Cl1 Cl 0.13490(12) 1.12940(9) 0.39586(9) 0.0236(3) Uani 1 1 d . . .
O1W O 0.5918(3) 0.4737(2) 0.5288(2) 0.0133(8) Uani 1 1 d . . .
H1WA H 0.6227 0.5027 0.5676 0.020 Uiso 1 1 d R . .
O2W O -0.0518(3) 0.4467(2) 0.0388(2) 0.0152(8) Uani 1 1 d . . .
H2WA H -0.0540 0.3958 0.0210 0.023 Uiso 1 1 d R . .
O3W O -0.0309(3) 1.0479(2) 0.5602(2) 0.0145(8) Uani 1 1 d . . .
H3WA H -0.0889 1.0290 0.5795 0.022 Uiso 1 1 d R . .
O4W O 0.4923(4) 0.0690(3) 0.0429(3) 0.0250(10) Uani 1 1 d . . .
H4WA H 0.4460 0.0984 0.0192 0.038 Uiso 1 1 d R . .
N1 N 0.6523(4) 0.5933(3) 0.2931(3) 0.0170(9) Uani 1 1 d U . .
H1A H 0.7240 0.6066 0.3006 0.020 Uiso 1 1 calc R . .
H1B H 0.6481 0.5492 0.2567 0.020 Uiso 1 1 calc R . .
N2 N 0.4615(4) 0.6613(3) 0.3653(3) 0.0154(9) Uani 1 1 d U . .
H2C H 0.3901 0.6467 0.3720 0.019 Uiso 1 1 calc R . .
N3 N 0.5609(4) 0.6769(3) 0.5208(3) 0.0166(9) Uani 1 1 d U . .
H3C H 0.5375 0.6572 0.5666 0.020 Uiso 1 1 calc R . .
N4 N 0.7668(4) 0.6110(3) 0.4720(3) 0.0170(9) Uani 1 1 d U . .
H4C H 0.7858 0.6476 0.4363 0.020 Uiso 1 1 calc R . .
N5 N 0.7401(4) 0.4546(3) 0.3873(3) 0.0171(10) Uani 1 1 d U . .
H5A H 0.7381 0.4111 0.4175 0.020 Uiso 1 1 calc R . .
H5B H 0.7304 0.4343 0.3362 0.020 Uiso 1 1 calc R . .
N6 N 0.0558(4) 0.4635(3) 0.2029(3) 0.0216(10) Uani 1 1 d U . .
H6C H 0.0768 0.5078 0.2360 0.026 Uiso 1 1 calc R . .
H6D H -0.0184 0.4624 0.2011 0.026 Uiso 1 1 calc R . .
N7 N 0.1588(5) 0.3363(3) 0.1054(3) 0.0317(11) Uani 1 1 d U . .
H7C H 0.2320 0.3321 0.1175 0.038 Uiso 1 1 calc R . .
N8 N 0.1537(4) 0.3799(3) -0.0502(3) 0.0254(11) Uani 1 1 d U . .
H8C H 0.0867 0.3732 -0.0754 0.031 Uiso 1 1 calc R . .
N9 N 0.2864(4) 0.5262(3) -0.0116(3) 0.0236(10) Uani 1 1 d U . .
H9C H 0.2619 0.5661 -0.0429 0.028 Uiso 1 1 calc R . .
N10 N 0.2948(4) 0.5028(3) 0.1527(3) 0.0229(10) Uani 1 1 d U . .
H10A H 0.2861 0.5477 0.1874 0.027 Uiso 1 1 calc R . .
H10B H 0.3024 0.4582 0.1810 0.027 Uiso 1 1 calc R . .
N11 N -0.2572(4) 1.1059(3) 0.4874(3) 0.0275(11) Uani 1 1 d U . .
H11C H -0.2509 1.1416 0.5312 0.033 Uiso 1 1 calc R . .
H11D H -0.2972 1.1307 0.4504 0.033 Uiso 1 1 calc R . .
N12 N -0.2102(4) 0.9552(3) 0.4020(3) 0.0290(11) Uani 1 1 d U . .
H12C H -0.1813 0.9102 0.4242 0.035 Uiso 1 1 calc R . .
N13 N -0.0684(4) 1.0164(3) 0.2876(3) 0.0185(10) Uani 1 1 d U . .
H13C H 0.0035 1.0112 0.2739 0.022 Uiso 1 1 calc R . .
N14 N -0.1225(4) 1.1824(3) 0.3419(3) 0.0170(9) Uani 1 1 d U . .
H14C H -0.1975 1.1824 0.3395 0.020 Uiso 1 1 calc R . .
N15 N -0.0623(4) 1.2166(3) 0.5040(3) 0.0213(10) Uani 1 1 d U . .
H15C H -0.0963 1.2149 0.5507 0.026 Uiso 1 1 calc R . .
H15D H 0.0082 1.2316 0.5151 0.026 Uiso 1 1 calc R . .
N16 N 0.5851(6) 0.1812(4) -0.0776(4) 0.0574(15) Uani 1 1 d U . .
H16C H 0.5761 0.2160 -0.0336 0.069 Uiso 1 1 calc R . .
H16D H 0.6407 0.2007 -0.1051 0.069 Uiso 1 1 calc R . .
N17 N 0.5428(6) 0.0352(5) -0.1754(4) 0.0618(15) Uani 1 1 d U . .
H17C H 0.4797 0.0058 -0.1704 0.074 Uiso 1 1 calc R . .
N18 N 0.7201(6) -0.0694(4) -0.1354(4) 0.0539(15) Uani 1 1 d U . .
H18C H 0.7371 -0.1165 -0.1115 0.065 Uiso 1 1 calc R . .
N19 N 0.8212(5) 0.0855(4) -0.0840(3) 0.0335(12) Uani 1 1 d U . .
H19C H 0.8086 0.1247 -0.1190 0.040 Uiso 1 1 calc R . .
N20 N 0.7210(5) 0.1444(4) 0.0623(4) 0.0380(13) Uani 1 1 d U . .
H20C H 0.6705 0.1833 0.0766 0.046 Uiso 1 1 calc R . .
H20D H 0.7409 0.1194 0.1062 0.046 Uiso 1 1 calc R . .
C1 C 0.5952(5) 0.6641(4) 0.2595(4) 0.0222(12) Uani 1 1 d U . .
H1C H 0.6034 0.6603 0.2022 0.027 Uiso 1 1 calc R . .
H1D H 0.6286 0.7160 0.2816 0.027 Uiso 1 1 calc R . .
C2 C 0.4751(5) 0.6636(4) 0.2786(3) 0.0196(11) Uani 1 1 d U . .
H2A H 0.4400 0.7131 0.2608 0.024 Uiso 1 1 calc R . .
H2B H 0.4396 0.6154 0.2506 0.024 Uiso 1 1 calc R . .
C3 C 0.4773(5) 0.7437(4) 0.4093(4) 0.0222(11) Uani 1 1 d U . .
H3A H 0.4198 0.7815 0.3940 0.027 Uiso 1 1 calc R . .
H3B H 0.5480 0.7669 0.3969 0.027 Uiso 1 1 calc R . .
C4 C 0.4730(5) 0.7335(4) 0.4969(4) 0.0206(11) Uani 1 1 d U . .
H4A H 0.4819 0.7873 0.5266 0.025 Uiso 1 1 calc R . .
H4B H 0.4017 0.7111 0.5091 0.025 Uiso 1 1 calc R . .
C5 C 0.6640(5) 0.7217(4) 0.5435(4) 0.0223(12) Uani 1 1 d U . .
H5C H 0.6560 0.7537 0.5944 0.027 Uiso 1 1 calc R . .
H5D H 0.6806 0.7600 0.5039 0.027 Uiso 1 1 calc R . .
C6 C 0.7568(5) 0.6599(4) 0.5493(4) 0.0211(11) Uani 1 1 d U . .
H6A H 0.8253 0.6890 0.5634 0.025 Uiso 1 1 calc R . .
H6B H 0.7417 0.6231 0.5905 0.025 Uiso 1 1 calc R . .
C7 C 0.8561(5) 0.5493(4) 0.4728(4) 0.0188(11) Uani 1 1 d U . .
H7A H 0.8486 0.5165 0.5181 0.023 Uiso 1 1 calc R . .
H7B H 0.9268 0.5775 0.4779 0.023 Uiso 1 1 calc R . .
C8 C 0.8507(5) 0.4930(4) 0.3968(4) 0.0184(11) Uani 1 1 d U . .
H8A H 0.8650 0.5248 0.3518 0.022 Uiso 1 1 calc R . .
H8B H 0.9064 0.4500 0.3986 0.022 Uiso 1 1 calc R . .
C9 C 0.0959(7) 0.3873(5) 0.2367(4) 0.0389(15) Uani 1 1 d U . .
H9A H 0.1701 0.3967 0.2584 0.047 Uiso 1 1 calc R . .
H9B H 0.0491 0.3746 0.2800 0.047 Uiso 1 1 calc R . .
C10 C 0.0962(7) 0.3165(5) 0.1768(5) 0.0446(16) Uani 1 1 d U . .
H10C H 0.0209 0.3018 0.1607 0.054 Uiso 1 1 calc R . .
H10D H 0.1296 0.2690 0.1996 0.054 Uiso 1 1 calc R . .
C11 C 0.1318(6) 0.2738(4) 0.0398(5) 0.0378(14) Uani 1 1 d U . .
H11A H 0.0526 0.2717 0.0302 0.045 Uiso 1 1 calc R . .
H11B H 0.1560 0.2194 0.0535 0.045 Uiso 1 1 calc R . .
C12 C 0.1872(6) 0.2957(4) -0.0327(4) 0.0334(14) Uani 1 1 d U . .
H12A H 0.2665 0.2937 -0.0245 0.040 Uiso 1 1 calc R . .
H12B H 0.1669 0.2561 -0.0772 0.040 Uiso 1 1 calc R . .
C13 C 0.2251(5) 0.4146(4) -0.1085(4) 0.0283(13) Uani 1 1 d U . .
H13A H 0.1841 0.4545 -0.1374 0.034 Uiso 1 1 calc R . .
H13B H 0.2496 0.3704 -0.1465 0.034 Uiso 1 1 calc R . .
C14 C 0.3241(5) 0.4570(4) -0.0658(4) 0.0301(13) Uani 1 1 d U . .
H14A H 0.3644 0.4174 -0.0360 0.036 Uiso 1 1 calc R . .
H14B H 0.3731 0.4775 -0.1044 0.036 Uiso 1 1 calc R . .
C15 C 0.3749(5) 0.5658(4) 0.0414(4) 0.0258(12) Uani 1 1 d U . .
H15A H 0.3522 0.6211 0.0618 0.031 Uiso 1 1 calc R . .
H15B H 0.4416 0.5711 0.0117 0.031 Uiso 1 1 calc R . .
C16 C 0.3967(5) 0.5133(4) 0.1091(4) 0.0259(13) Uani 1 1 d U . .
H16A H 0.4240 0.4593 0.0889 0.031 Uiso 1 1 calc R . .
H16B H 0.4527 0.5396 0.1449 0.031 Uiso 1 1 calc R . .
C17 C -0.3144(7) 1.0305(5) 0.5071(6) 0.0539(18) Uani 1 1 d U . .
H17A H -0.2769 1.0081 0.5520 0.065 Uiso 1 1 calc R . .
H17B H -0.3891 1.0444 0.5223 0.065 Uiso 1 1 calc R . .
C18 C -0.3173(6) 0.9688(5) 0.4405(5) 0.0455(16) Uani 1 1 d U . .
H18A H -0.3707 0.9856 0.4011 0.055 Uiso 1 1 calc R . .
H18B H -0.3424 0.9166 0.4584 0.055 Uiso 1 1 calc R . .
C19 C -0.2238(5) 0.9280(4) 0.3162(4) 0.0286(13) Uani 1 1 d U . .
H19A H -0.2771 0.9634 0.2918 0.034 Uiso 1 1 calc R . .
H19B H -0.2517 0.8714 0.3101 0.034 Uiso 1 1 calc R . .
C20 C -0.1157(5) 0.9320(4) 0.2744(4) 0.0248(12) Uani 1 1 d U . .
H20A H -0.0646 0.8920 0.2946 0.030 Uiso 1 1 calc R . .
H20B H -0.1273 0.9177 0.2177 0.030 Uiso 1 1 calc R . .
C21 C -0.1179(5) 1.0746(4) 0.2332(3) 0.0214(11) Uani 1 1 d U . .
H21A H -0.1975 1.0694 0.2326 0.026 Uiso 1 1 calc R . .
H21B H -0.0929 1.0606 0.1795 0.026 Uiso 1 1 calc R . .
C22 C -0.0850(5) 1.1627(4) 0.2604(3) 0.0213(12) Uani 1 1 d U . .
H22A H -0.0056 1.1687 0.2589 0.026 Uiso 1 1 calc R . .
H22B H -0.1182 1.2008 0.2251 0.026 Uiso 1 1 calc R . .
C23 C -0.0872(5) 1.2666(4) 0.3731(4) 0.0213(12) Uani 1 1 d U . .
H23A H -0.1243 1.3077 0.3432 0.026 Uiso 1 1 calc R . .
H23B H -0.0084 1.2726 0.3671 0.026 Uiso 1 1 calc R . .
C24 C -0.1147(5) 1.2809(4) 0.4597(4) 0.0216(12) Uani 1 1 d U . .
H24A H -0.0887 1.3354 0.4808 0.026 Uiso 1 1 calc R . .
H24B H -0.1940 1.2789 0.4655 0.026 Uiso 1 1 calc R . .
C25 C 0.4902(9) 0.1783(7) -0.1234(7) 0.075(2) Uani 1 1 d U . .
H25A H 0.4740 0.2334 -0.1393 0.090 Uiso 1 1 calc R . .
H25B H 0.4295 0.1611 -0.0921 0.090 Uiso 1 1 calc R . .
C26 C 0.4993(8) 0.1215(6) -0.1931(6) 0.070(2) Uani 1 1 d U . .
H26A H 0.5484 0.1454 -0.2297 0.085 Uiso 1 1 calc R . .
H26B H 0.4274 0.1150 -0.2192 0.085 Uiso 1 1 calc R . .
C27 C 0.5958(9) -0.0117(6) -0.2366(6) 0.0749(19) Uani 1 1 d U . .
H27A H 0.6507 0.0229 -0.2587 0.090 Uiso 1 1 calc R . .
H27B H 0.5422 -0.0283 -0.2786 0.090 Uiso 1 1 calc R . .
C28 C 0.6518(9) -0.0895(6) -0.2087(6) 0.069(2) Uani 1 1 d U . .
H28A H 0.5961 -0.1301 -0.1984 0.083 Uiso 1 1 calc R . .
H28B H 0.6980 -0.1139 -0.2506 0.083 Uiso 1 1 calc R . .
C29 C 0.8205(8) -0.0372(6) -0.1759(6) 0.0684(18) Uani 1 1 d U . .
H29A H 0.8662 -0.0840 -0.1942 0.082 Uiso 1 1 calc R . .
H29B H 0.7964 -0.0094 -0.2221 0.082 Uiso 1 1 calc R . .
C30 C 0.8826(7) 0.0176(5) -0.1254(5) 0.0473(16) Uani 1 1 d U . .
H30A H 0.9393 0.0416 -0.1561 0.057 Uiso 1 1 calc R . .
H30B H 0.9195 -0.0137 -0.0858 0.057 Uiso 1 1 calc R . .
C31 C 0.8862(6) 0.1249(5) -0.0161(4) 0.0370(15) Uani 1 1 d U . .
H31A H 0.9493 0.1532 -0.0357 0.044 Uiso 1 1 calc R . .
H31B H 0.9135 0.0823 0.0167 0.044 Uiso 1 1 calc R . .
C32 C 0.8185(6) 0.1861(5) 0.0334(5) 0.0387(15) Uani 1 1 d U . .
H32A H 0.8625 0.2101 0.0783 0.046 Uiso 1 1 calc R . .
H32B H 0.7951 0.2307 0.0017 0.046 Uiso 1 1 calc R . .
Cl2 Cl 0.75190(19) -0.05381(11) 0.06091(12) 0.0527(6) Uani 1 1 d . . .


_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
Sb1 Se7 2.4634(7) . ?
Sb1 Se6 2.4675(7) . ?
Sb1 Se8 2.4752(7) . ?
Sb1 Se5 2.4972(7) . ?
Sb2 Se3 2.4571(7) . ?
Sb2 Se2 2.4764(8) . ?
Sb2 Se4 2.4775(7) . ?
Sb2 Se1 2.5021(7) . ?
Y1 O1W 2.230(4) . ?
Y1 O1W 2.289(4) 2_666 ?
Y1 N5 2.529(5) . ?
Y1 N3 2.535(5) . ?
Y1 N1 2.548(5) . ?
Y1 N2 2.557(5) . ?
Y1 N4 2.565(5) . ?
Y1 Se1 3.0564(8) . ?
Y1 Y1 3.7101(10) 2_666 ?
Y2 O2W 2.227(4) . ?
Y2 O2W 2.307(4) 2_565 ?
Y2 N8 2.498(5) . ?
Y2 N9 2.521(5) . ?
Y2 N6 2.524(5) . ?
Y2 N10 2.527(5) . ?
Y2 N7 2.565(5) . ?
Y2 Se5 3.0429(8) . ?
Y2 Y2 3.7231(10) 2_565 ?
Y3 O3W 2.223(4) . ?
Y3 O3W 2.260(4) 2_576 ?
Y3 N15 2.526(5) . ?
Y3 N14 2.546(5) . ?
Y3 N13 2.549(5) . ?
Y3 N11 2.572(5) . ?
Y3 N12 2.595(5) . ?
Y3 Cl1 2.6998(15) . ?
Y3 Y3 3.6719(10) 2_576 ?
Y4 O4W 2.234(4) . ?
Y4 O4W 2.265(4) 2_655 ?
Y4 N18 2.525(7) . ?
Y4 N17 2.530(7) . ?
Y4 N16 2.542(7) . ?
Y4 N20 2.544(6) . ?
Y4 N19 2.589(5) . ?
Y4 Cl2 2.7022(17) . ?
Y4 Y4 3.7005(12) 2_655 ?
O1W Y1 2.289(4) 2_666 ?
O1W H1WA 0.8500 . ?
O2W Y2 2.307(4) 2_565 ?
O2W H2WA 0.8500 . ?
O3W Y3 2.260(4) 2_576 ?
O3W H3WA 0.8500 . ?
O4W Y4 2.265(4) 2_655 ?
O4W H4WA 0.8500 . ?
N1 C1 1.481(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.476(7) . ?
N2 C2 1.478(7) . ?
N2 H2C 0.9100 . ?
N3 C5 1.470(7) . ?
N3 C4 1.475(7) . ?
N3 H3C 0.9100 . ?
N4 C6 1.473(8) . ?
N4 C7 1.473(7) . ?
N4 H4C 0.9100 . ?
N5 C8 1.478(7) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C9 1.476(9) . ?
N6 H6C 0.9000 . ?
N6 H6D 0.9000 . ?
N7 C11 1.463(9) . ?
N7 C10 1.495(9) . ?
N7 H7C 0.9100 . ?
N8 C12 1.469(8) . ?
N8 C13 1.471(8) . ?
N8 H8C 0.9100 . ?
N9 C14 1.464(8) . ?
N9 C15 1.489(8) . ?
N9 H9C 0.9100 . ?
N10 C16 1.471(8) . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N11 C17 1.465(10) . ?
N11 H11C 0.9000 . ?
N11 H11D 0.9000 . ?
N12 C18 1.475(9) . ?
N12 C19 1.482(8) . ?
N12 H12C 0.9100 . ?
N13 C20 1.475(8) . ?
N13 C21 1.483(7) . ?
N13 H13C 0.9100 . ?
N14 C22 1.468(7) . ?
N14 C23 1.474(7) . ?
N14 H14C 0.9100 . ?
N15 C24 1.464(7) . ?
N15 H15C 0.9000 . ?
N15 H15D 0.9000 . ?
N16 C25 1.368(12) . ?
N16 H16C 0.9000 . ?
N16 H16D 0.9000 . ?
N17 C27 1.396(13) . ?
N17 C26 1.539(12) . ?
N17 H17C 0.9100 . ?
N18 C28 1.483(12) . ?
N18 C29 1.523(11) . ?
N18 H18C 0.9100 . ?
N19 C30 1.463(9) . ?
N19 C31 1.472(9) . ?
N19 H19C 0.9100 . ?
N20 C32 1.474(9) . ?
N20 H20C 0.9000 . ?
N20 H20D 0.9000 . ?
C1 C2 1.501(8) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.500(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.511(8) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.507(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.460(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C12 1.477(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.516(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.494(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.436(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.508(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.507(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.503(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.433(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.530(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.384(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.498(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 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
Se7 Sb1 Se6 112.53(2) . . ?
Se7 Sb1 Se8 109.19(2) . . ?
Se6 Sb1 Se8 110.13(3) . . ?
Se7 Sb1 Se5 109.47(2) . . ?
Se6 Sb1 Se5 105.01(2) . . ?
Se8 Sb1 Se5 110.45(2) . . ?
Se3 Sb2 Se2 109.86(3) . . ?
Se3 Sb2 Se4 110.44(3) . . ?
Se2 Sb2 Se4 111.02(3) . . ?
Se3 Sb2 Se1 109.40(3) . . ?
Se2 Sb2 Se1 109.91(3) . . ?
Se4 Sb2 Se1 106.13(2) . . ?
O1W Y1 O1W 69.63(15) . 2_666 ?
O1W Y1 N5 78.43(14) . . ?
O1W Y1 N5 133.30(14) 2_666 . ?
O1W Y1 N3 87.78(14) . . ?
O1W Y1 N3 79.81(14) 2_666 . ?
N5 Y1 N3 132.88(15) . . ?
O1W Y1 N1 151.47(14) . . ?
O1W Y1 N1 134.66(14) 2_666 . ?
N5 Y1 N1 73.26(15) . . ?
N3 Y1 N1 108.97(15) . . ?
O1W Y1 N2 141.40(14) . . ?
O1W Y1 N2 76.55(14) 2_666 . ?
N5 Y1 N2 140.03(15) . . ?
N3 Y1 N2 68.05(15) . . ?
N1 Y1 N2 67.11(15) . . ?
O1W Y1 N4 86.11(14) . . ?
O1W Y1 N4 139.87(14) 2_666 . ?
N5 Y1 N4 66.89(15) . . ?
N3 Y1 N4 67.39(15) . . ?
N1 Y1 N4 79.76(15) . . ?
N2 Y1 N4 109.66(15) . . ?
O1W Y1 Se1 99.63(10) . . ?
O1W Y1 Se1 73.54(9) 2_666 . ?
N5 Y1 Se1 79.47(11) . . ?
N3 Y1 Se1 147.60(11) . . ?
N1 Y1 Se1 78.75(11) . . ?
N2 Y1 Se1 87.82(11) . . ?
N4 Y1 Se1 144.07(11) . . ?
O1W Y1 Y1 35.33(9) . 2_666 ?
O1W Y1 Y1 34.30(9) 2_666 2_666 ?
N5 Y1 Y1 107.61(11) . 2_666 ?
N3 Y1 Y1 82.39(11) . 2_666 ?
N1 Y1 Y1 164.09(11) . 2_666 ?
N2 Y1 Y1 109.04(11) . 2_666 ?
N4 Y1 Y1 115.52(11) . 2_666 ?
Se1 Y1 Y1 85.75(2) . 2_666 ?
O2W Y2 O2W 69.59(15) . 2_565 ?
O2W Y2 N8 81.45(15) . . ?
O2W Y2 N8 78.74(15) 2_565 . ?
O2W Y2 N9 137.22(15) . . ?
O2W Y2 N9 74.04(15) 2_565 . ?
N8 Y2 N9 69.91(17) . . ?
O2W Y2 N6 78.66(15) . . ?
O2W Y2 N6 133.22(15) 2_565 . ?
N8 Y2 N6 129.96(17) . . ?
N9 Y2 N6 144.09(16) . . ?
O2W Y2 N10 154.38(15) . . ?
O2W Y2 N10 133.58(15) 2_565 . ?
N8 Y2 N10 110.83(17) . . ?
N9 Y2 N10 68.05(16) . . ?
N6 Y2 N10 76.33(16) . . ?
O2W Y2 N7 88.07(17) . . ?
O2W Y2 N7 141.03(16) 2_565 . ?
N8 Y2 N7 66.29(18) . . ?
N9 Y2 N7 107.47(18) . . ?
N6 Y2 N7 67.59(17) . . ?
N10 Y2 N7 77.40(19) . . ?
O2W Y2 Se5 104.44(10) . . ?
O2W Y2 Se5 74.09(10) 2_565 . ?
N8 Y2 Se5 147.80(13) . . ?
N9 Y2 Se5 86.08(13) . . ?
N6 Y2 Se5 81.94(12) . . ?
N10 Y2 Se5 77.49(13) . . ?
N7 Y2 Se5 144.20(13) . . ?
O2W Y2 Y2 35.50(10) . 2_565 ?
O2W Y2 Y2 34.09(9) 2_565 2_565 ?
N8 Y2 Y2 77.89(12) . 2_565 ?
N9 Y2 Y2 105.58(12) . 2_565 ?
N6 Y2 Y2 107.86(12) . 2_565 ?
N10 Y2 Y2 165.10(13) . 2_565 ?
N7 Y2 Y2 117.49(14) . 2_565 ?
Se5 Y2 Y2 88.81(2) . 2_565 ?
O3W Y3 O3W 70.03(15) . 2_576 ?
O3W Y3 N15 77.29(14) . . ?
O3W Y3 N15 137.73(15) 2_576 . ?
O3W Y3 N14 144.14(14) . . ?
O3W Y3 N14 143.68(14) 2_576 . ?
N15 Y3 N14 67.52(15) . . ?
O3W Y3 N13 148.13(14) . . ?
O3W Y3 N13 78.94(14) 2_576 . ?
N15 Y3 N13 133.47(16) . . ?
N14 Y3 N13 67.71(15) . . ?
O3W Y3 N11 81.93(16) . . ?
O3W Y3 N11 127.71(15) 2_576 . ?
N15 Y3 N11 70.87(17) . . ?
N14 Y3 N11 80.35(17) . . ?
N13 Y3 N11 112.99(17) . . ?
O3W Y3 N12 97.13(16) . . ?
O3W Y3 N12 75.34(16) 2_576 . ?
N15 Y3 N12 136.07(17) . . ?
N14 Y3 N12 103.25(17) . . ?
N13 Y3 N12 67.32(17) . . ?
N11 Y3 N12 65.21(17) . . ?
O3W Y3 Cl1 100.03(10) . . ?
O3W Y3 Cl1 82.07(10) 2_576 . ?
N15 Y3 Cl1 77.93(13) . . ?
N14 Y3 Cl1 79.67(11) . . ?
N13 Y3 Cl1 82.31(12) . . ?
N11 Y3 Cl1 147.54(12) . . ?
N12 Y3 Cl1 144.87(13) . . ?
O3W Y3 Y3 35.34(9) . 2_576 ?
O3W Y3 Y3 34.69(9) 2_576 2_576 ?
N15 Y3 Y3 108.80(11) . 2_576 ?
N14 Y3 Y3 170.63(11) . 2_576 ?
N13 Y3 Y3 113.34(11) . 2_576 ?
N11 Y3 Y3 106.94(13) . 2_576 ?
N12 Y3 Y3 85.38(13) . 2_576 ?
Cl1 Y3 Y3 91.17(4) . 2_576 ?
O4W Y4 O4W 69.32(17) . 2_655 ?
O4W Y4 N18 148.06(18) . . ?
O4W Y4 N18 78.75(17) 2_655 . ?
O4W Y4 N17 103.2(2) . . ?
O4W Y4 N17 75.51(19) 2_655 . ?
N18 Y4 N17 68.3(3) . . ?
O4W Y4 N16 79.50(19) . . ?
O4W Y4 N16 123.3(2) 2_655 . ?
N18 Y4 N16 120.7(3) . . ?
N17 Y4 N16 67.0(3) . . ?
O4W Y4 N20 78.36(17) . . ?
O4W Y4 N20 139.93(16) 2_655 . ?
N18 Y4 N20 129.7(2) . . ?
N17 Y4 N20 136.5(2) . . ?
N16 Y4 N20 70.8(2) . . ?
O4W Y4 N19 144.32(17) . . ?
O4W Y4 N19 146.13(16) 2_655 . ?
N18 Y4 N19 67.49(18) . . ?
N17 Y4 N19 93.8(2) . . ?
N16 Y4 N19 78.8(2) . . ?
N20 Y4 N19 67.90(18) . . ?
O4W Y4 Cl2 98.11(12) . . ?
O4W Y4 Cl2 85.97(12) 2_655 . ?
N18 Y4 Cl2 78.5(2) . . ?
N17 Y4 Cl2 144.3(2) . . ?
N16 Y4 Cl2 146.04(19) . . ?
N20 Y4 Cl2 75.56(15) . . ?
N19 Y4 Cl2 84.79(15) . . ?
O4W Y4 Y4 34.93(11) . 2_655 ?
O4W Y4 Y4 34.40(10) 2_655 2_655 ?
N18 Y4 Y4 113.14(14) . 2_655 ?
N17 Y4 Y4 89.15(17) . 2_655 ?
N16 Y4 Y4 103.05(17) . 2_655 ?
N20 Y4 Y4 110.27(13) . 2_655 ?
N19 Y4 Y4 176.97(14) . 2_655 ?
Cl2 Y4 Y4 92.42(6) . 2_655 ?
Sb2 Se1 Y1 122.69(3) . . ?
Sb1 Se5 Y2 118.49(2) . . ?
Y1 O1W Y1 110.37(15) . 2_666 ?
Y1 O1W H1WA 109.2 . . ?
Y1 O1W H1WA 102.3 2_666 . ?
Y2 O2W Y2 110.41(15) . 2_565 ?
Y2 O2W H2WA 109.2 . . ?
Y2 O2W H2WA 103.7 2_565 . ?
Y3 O3W Y3 109.97(15) . 2_576 ?
Y3 O3W H3WA 109.2 . . ?
Y3 O3W H3WA 94.4 2_576 . ?
Y4 O4W Y4 110.68(17) . 2_655 ?
Y4 O4W H4WA 109.2 . . ?
Y4 O4W H4WA 89.9 2_655 . ?
C1 N1 Y1 116.2(3) . . ?
C1 N1 H1A 108.2 . . ?
Y1 N1 H1A 108.2 . . ?
C1 N1 H1B 108.2 . . ?
Y1 N1 H1B 108.2 . . ?
H1A N1 H1B 107.4 . . ?
C3 N2 C2 112.6(4) . . ?
C3 N2 Y1 112.2(3) . . ?
C2 N2 Y1 112.5(3) . . ?
C3 N2 H2C 106.3 . . ?
C2 N2 H2C 106.3 . . ?
Y1 N2 H2C 106.3 . . ?
C5 N3 C4 112.0(5) . . ?
C5 N3 Y1 115.6(3) . . ?
C4 N3 Y1 112.8(3) . . ?
C5 N3 H3C 105.1 . . ?
C4 N3 H3C 105.1 . . ?
Y1 N3 H3C 105.1 . . ?
C6 N4 C7 112.4(4) . . ?
C6 N4 Y1 110.7(3) . . ?
C7 N4 Y1 113.7(3) . . ?
C6 N4 H4C 106.5 . . ?
C7 N4 H4C 106.5 . . ?
Y1 N4 H4C 106.5 . . ?
C8 N5 Y1 116.0(3) . . ?
C8 N5 H5A 108.3 . . ?
Y1 N5 H5A 108.3 . . ?
C8 N5 H5B 108.3 . . ?
Y1 N5 H5B 108.3 . . ?
H5A N5 H5B 107.4 . . ?
C9 N6 Y2 114.9(4) . . ?
C9 N6 H6C 108.5 . . ?
Y2 N6 H6C 108.5 . . ?
C9 N6 H6D 108.5 . . ?
Y2 N6 H6D 108.5 . . ?
H6C N6 H6D 107.5 . . ?
C11 N7 C10 108.6(6) . . ?
C11 N7 Y2 111.4(4) . . ?
C10 N7 Y2 113.0(4) . . ?
C11 N7 H7C 107.9 . . ?
C10 N7 H7C 107.9 . . ?
Y2 N7 H7C 107.9 . . ?
C12 N8 C13 112.3(5) . . ?
C12 N8 Y2 117.6(4) . . ?
C13 N8 Y2 110.7(4) . . ?
C12 N8 H8C 105.0 . . ?
C13 N8 H8C 105.0 . . ?
Y2 N8 H8C 105.0 . . ?
C14 N9 C15 114.2(5) . . ?
C14 N9 Y2 111.0(4) . . ?
C15 N9 Y2 112.1(4) . . ?
C14 N9 H9C 106.3 . . ?
C15 N9 H9C 106.3 . . ?
Y2 N9 H9C 106.3 . . ?
C16 N10 Y2 114.5(4) . . ?
C16 N10 H10A 108.6 . . ?
Y2 N10 H10A 108.6 . . ?
C16 N10 H10B 108.6 . . ?
Y2 N10 H10B 108.6 . . ?
H10A N10 H10B 107.6 . . ?
C17 N11 Y3 111.3(4) . . ?
C17 N11 H11C 109.4 . . ?
Y3 N11 H11C 109.4 . . ?
C17 N11 H11D 109.4 . . ?
Y3 N11 H11D 109.4 . . ?
H11C N11 H11D 108.0 . . ?
C18 N12 C19 111.8(5) . . ?
C18 N12 Y3 115.7(4) . . ?
C19 N12 Y3 114.2(4) . . ?
C18 N12 H12C 104.5 . . ?
C19 N12 H12C 104.5 . . ?
Y3 N12 H12C 104.5 . . ?
C20 N13 C21 112.4(5) . . ?
C20 N13 Y3 112.9(4) . . ?
C21 N13 Y3 114.0(3) . . ?
C20 N13 H13C 105.6 . . ?
C21 N13 H13C 105.6 . . ?
Y3 N13 H13C 105.6 . . ?
C22 N14 C23 111.1(5) . . ?
C22 N14 Y3 112.0(3) . . ?
C23 N14 Y3 112.4(3) . . ?
C22 N14 H14C 107.0 . . ?
C23 N14 H14C 107.0 . . ?
Y3 N14 H14C 107.0 . . ?
C24 N15 Y3 115.3(3) . . ?
C24 N15 H15C 108.4 . . ?
Y3 N15 H15C 108.4 . . ?
C24 N15 H15D 108.4 . . ?
Y3 N15 H15D 108.4 . . ?
H15C N15 H15D 107.5 . . ?
C25 N16 Y4 109.8(6) . . ?
C25 N16 H16C 109.7 . . ?
Y4 N16 H16C 109.7 . . ?
C25 N16 H16D 109.7 . . ?
Y4 N16 H16D 109.7 . . ?
H16C N16 H16D 108.2 . . ?
C27 N17 C26 117.5(8) . . ?
C27 N17 Y4 116.4(6) . . ?
C26 N17 Y4 112.1(6) . . ?
C27 N17 H17C 102.7 . . ?
C26 N17 H17C 102.7 . . ?
Y4 N17 H17C 102.7 . . ?
C28 N18 C29 97.0(7) . . ?
C28 N18 Y4 113.1(6) . . ?
C29 N18 Y4 114.3(5) . . ?
C28 N18 H18C 110.6 . . ?
C29 N18 H18C 110.6 . . ?
Y4 N18 H18C 110.6 . . ?
C30 N19 C31 111.0(6) . . ?
C30 N19 Y4 112.0(4) . . ?
C31 N19 Y4 110.6(4) . . ?
C30 N19 H19C 107.7 . . ?
C31 N19 H19C 107.7 . . ?
Y4 N19 H19C 107.7 . . ?
C32 N20 Y4 114.7(4) . . ?
C32 N20 H20C 108.6 . . ?
Y4 N20 H20C 108.6 . . ?
C32 N20 H20D 108.6 . . ?
Y4 N20 H20D 108.6 . . ?
H20C N20 H20D 107.6 . . ?
N1 C1 C2 110.4(5) . . ?
N1 C1 H1C 109.6 . . ?
C2 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
N2 C2 C1 110.2(5) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 108.5(5) . . ?
N2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N3 C4 C3 110.4(5) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 109.4(5) . . ?
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 109.1(5) . . ?
N4 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N4 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N4 C7 C8 109.6(5) . . ?
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 109.1(5) . . ?
N5 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N5 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 N6 111.6(6) . . ?
C10 C9 H9A 109.3 . . ?
N6 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N6 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 N7 111.1(6) . . ?
C9 C10 H10C 109.4 . . ?
N7 C10 H10C 109.4 . . ?
C9 C10 H10D 109.4 . . ?
N7 C10 H10D 109.4 . . ?
H10C C10 H10D 108.0 . . ?
N7 C11 C12 109.3(6) . . ?
N7 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N7 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N8 C12 C11 108.9(5) . . ?
N8 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
N8 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N8 C13 C14 109.7(5) . . ?
N8 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N8 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N9 C14 C13 109.2(5) . . ?
N9 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N9 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N9 C15 C16 109.2(5) . . ?
N9 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N9 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N10 C16 C15 110.0(5) . . ?
N10 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N10 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 N11 111.0(7) . . ?
C18 C17 H17A 109.4 . . ?
N11 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N11 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 N12 114.0(6) . . ?
C17 C18 H18A 108.8 . . ?
N12 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
N12 C18 H18B 108.8 . . ?
H18A C18 H18B 107.6 . . ?
N12 C19 C20 111.0(5) . . ?
N12 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N12 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N13 C20 C19 110.0(5) . . ?
N13 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
N13 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N13 C21 C22 110.0(5) . . ?
N13 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N13 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N14 C22 C21 108.9(5) . . ?
N14 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N14 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N14 C23 C24 109.8(5) . . ?
N14 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N14 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N15 C24 C23 109.4(5) . . ?
N15 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
N15 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N16 C25 C26 111.8(9) . . ?
N16 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N16 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 N17 113.6(7) . . ?
C25 C26 H26A 108.8 . . ?
N17 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
N17 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
N17 C27 C28 113.0(8) . . ?
N17 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N17 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N18 C28 C27 111.3(8) . . ?
N18 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
N18 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 N18 112.2(8) . . ?
C30 C29 H29A 109.2 . . ?
N18 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
N18 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 N19 115.6(8) . . ?
C29 C30 H30A 108.4 . . ?
N19 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
N19 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
N19 C31 C32 111.3(6) . . ?
N19 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N19 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N20 C32 C31 110.0(6) . . ?
N20 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
N20 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.950
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.142
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1042333'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 H48 N10 O2 Sb2 Se8 Sm2, C16 H48 Cl2 N10 O2 Sm2'
_chemical_formula_sum            'C32 H96 Cl2 N20 O4 Sb2 Se8 Sm4'
_chemical_formula_weight         2372.83

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3543(11)
_cell_length_b                   15.9786(14)
_cell_length_c                   16.9982(15)
_cell_angle_alpha                96.090(2)
_cell_angle_beta                 92.185(2)
_cell_angle_gamma                90.169(2)
_cell_volume                     3334.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    8.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2478
_exptl_absorpt_correction_T_max  0.3723
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41552
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11765
_reflns_number_gt                9111
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0512P)²+95.5602P] where P=(Fo²+2Fc²)/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         11765
_refine_ls_number_parameters     649
_refine_ls_number_restraints     915
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.079
_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
Sb1 Sb 0.39660(8) 0.29193(6) 1.22508(5) 0.0230(2) Uani 1 1 d . . .
Sb2 Sb 0.07897(7) 0.32229(5) 0.71661(5) 0.0201(2) Uani 1 1 d . . .
Sm1 Sm 0.37511(5) 0.51256(4) 1.43270(4) 0.01478(15) Uani 1 1 d . . .
Sm2 Sm 0.08204(5) 0.55227(4) 0.92651(4) 0.01562(16) Uani 1 1 d . . .
Sm3 Sm 0.13332(6) 0.03559(4) 0.46298(4) 0.02032(17) Uani 1 1 d . . .
Sm4 Sm 0.43639(5) 0.07255(4) 0.93147(4) 0.01528(15) Uani 1 1 d . . .
Se1 Se 0.29996(12) 0.39939(10) 1.15492(8) 0.0279(3) Uani 1 1 d . . .
Se2 Se 0.58735(13) 0.28754(11) 1.18633(13) 0.0461(5) Uani 1 1 d . . .
Se3 Se 0.30228(13) 0.15572(10) 1.19592(9) 0.0318(4) Uani 1 1 d . . .
Se4 Se 0.39159(14) 0.32570(9) 1.37103(8) 0.0313(4) Uani 1 1 d . . .
Se5 Se 0.25507(13) 0.38398(10) 0.68780(9) 0.0325(4) Uani 1 1 d . . .
Se6 Se 0.10756(12) 0.19695(9) 0.78667(9) 0.0278(3) Uani 1 1 d . . .
Se7 Se -0.03396(12) 0.28606(8) 0.59413(8) 0.0247(3) Uani 1 1 d . . .
Se8 Se -0.02740(11) 0.42805(8) 0.79908(8) 0.0226(3) Uani 1 1 d . . .
Cl1 Cl 0.2549(4) -0.0549(2) 0.5622(2) 0.0461(11) Uani 1 1 d . . .
Cl2 Cl 0.6366(3) 0.1318(2) 0.8964(2) 0.0280(8) Uani 1 1 d . . .
O2W O 0.0931(7) 0.4709(5) 1.0285(5) 0.0160(18) Uani 1 1 d . . .
H2WA H 0.1230 0.4991 1.0688 0.024 Uiso 1 1 d R . .
O1W O 0.5537(7) 0.5531(5) 1.4587(5) 0.0188(19) Uani 1 1 d . . .
H1WA H 0.5562 0.6049 1.4763 0.028 Uiso 1 1 d R . .
O3W O 0.0095(8) -0.0731(5) 0.4570(5) 0.025(2) Uani 1 1 d . . .
H3WA H -0.0443 -0.0627 0.4271 0.038 Uiso 1 1 d R . .
O4W O 0.5314(8) -0.0513(6) 0.9392(5) 0.026(2) Uani 1 1 d . . .
H4WA H 0.4883 -0.0893 0.9509 0.039 Uiso 1 1 d R . .
N1 N 0.4415(11) 0.5337(8) 1.2941(8) 0.038(2) Uani 1 1 d DU . .
H1A H 0.5117 0.5189 1.2925 0.045 Uiso 1 1 calc R . .
H1B H 0.4045 0.4977 1.2585 0.045 Uiso 1 1 calc R . .
N2 N 0.3232(12) 0.6585(9) 1.3856(7) 0.043(2) Uani 1 1 d DU . .
H2C H 0.2505 0.6608 1.3925 0.052 Uiso 1 1 calc R . .
N3 N 0.3466(11) 0.6286(9) 1.5479(8) 0.039(2) Uani 1 1 d U . .
H3C H 0.4128 0.6360 1.5731 0.047 Uiso 1 1 calc R . .
N4 N 0.2099(10) 0.4829(10) 1.5134(8) 0.040(2) Uani 1 1 d U . .
H4C H 0.2330 0.4454 1.5470 0.048 Uiso 1 1 calc R . .
N5 N 0.1986(10) 0.4815(10) 1.3470(8) 0.041(2) Uani 1 1 d U . .
H5A H 0.1898 0.5226 1.3150 0.049 Uiso 1 1 calc R . .
H5B H 0.2074 0.4330 1.3159 0.049 Uiso 1 1 calc R . .
N6 N 0.1631(9) 0.6039(7) 0.8004(7) 0.0242(17) Uani 1 1 d U . .
H6A H 0.2340 0.6150 0.8106 0.029 Uiso 1 1 calc R . .
H6B H 0.1578 0.5617 0.7610 0.029 Uiso 1 1 calc R . .
N7 N -0.0307(9) 0.6703(7) 0.8700(6) 0.0211(18) Uani 1 1 d U . .
H7C H -0.1017 0.6555 0.8719 0.025 Uiso 1 1 calc R . .
N8 N 0.0554(9) 0.6799(7) 1.0311(7) 0.0228(18) Uani 1 1 d U . .
H8C H 0.0284 0.6586 1.0740 0.027 Uiso 1 1 calc R . .
N9 N 0.2639(9) 0.6165(7) 0.9848(7) 0.0272(18) Uani 1 1 d U . .
H9C H 0.2840 0.6557 0.9529 0.033 Uiso 1 1 calc R . .
N10 N 0.2488(9) 0.4620(7) 0.8914(7) 0.0239(18) Uani 1 1 d U . .
H10A H 0.2469 0.4165 0.9182 0.029 Uiso 1 1 calc R . .
H10B H 0.2431 0.4437 0.8394 0.029 Uiso 1 1 calc R . .
N11 N 0.0866(11) 0.1807(9) 0.4190(8) 0.046(2) Uani 1 1 d DU . .
H11A H 0.0758 0.2178 0.4616 0.055 Uiso 1 1 calc R . .
H11B H 0.1415 0.1997 0.3923 0.055 Uiso 1 1 calc R . .
N12 N 0.0448(12) 0.0264(8) 0.3192(8) 0.046(2) Uani 1 1 d DU . .
H12C H -0.0182 -0.0022 0.3232 0.056 Uiso 1 1 calc R . .
N13 N 0.2235(12) -0.0738(9) 0.3626(8) 0.043(2) Uani 1 1 d U . .
H13C H 0.2400 -0.1204 0.3871 0.051 Uiso 1 1 calc R . .
N14 N 0.3250(11) 0.0859(8) 0.4201(8) 0.039(2) Uani 1 1 d U . .
H14C H 0.3160 0.1213 0.3818 0.047 Uiso 1 1 calc R . .
N15 N 0.2213(11) 0.1519(8) 0.5627(8) 0.037(2) Uani 1 1 d U . .
H15A H 0.1711 0.1912 0.5756 0.045 Uiso 1 1 calc R . .
H15B H 0.2413 0.1291 0.6071 0.045 Uiso 1 1 calc R . .
N16 N 0.2387(10) 0.1005(7) 0.9806(8) 0.035(2) Uani 1 1 d DU . .
H16A H 0.2424 0.1122 1.0336 0.042 Uiso 1 1 calc R . .
H16B H 0.2129 0.1464 0.9600 0.042 Uiso 1 1 calc R . .
N17 N 0.2943(10) -0.0456(9) 0.8852(8) 0.041(2) Uani 1 1 d DU . .
H17C H 0.3326 -0.0909 0.8987 0.049 Uiso 1 1 calc R . .
N18 N 0.4374(10) 0.0197(7) 0.7817(7) 0.0249(18) Uani 1 1 d U . .
H18C H 0.5087 0.0150 0.7704 0.030 Uiso 1 1 calc R . .
N19 N 0.3818(9) 0.1896(7) 0.8399(7) 0.0227(17) Uani 1 1 d U . .
H19C H 0.3082 0.1886 0.8343 0.027 Uiso 1 1 calc R . .
N20 N 0.4275(10) 0.2227(7) 1.0052(7) 0.025(2) Uani 1 1 d U . .
H20A H 0.3902 0.2200 1.0494 0.030 Uiso 1 1 calc R . .
H20B H 0.4954 0.2395 1.0205 0.030 Uiso 1 1 calc R . .
C1 C 0.4317(13) 0.6174(9) 1.2689(11) 0.050(3) Uani 1 1 d DU . .
H1C H 0.4295 0.6136 1.2115 0.060 Uiso 1 1 calc R . .
H1D H 0.4944 0.6511 1.2886 0.060 Uiso 1 1 calc R . .
C2 C 0.3304(13) 0.6591(12) 1.2996(8) 0.052(3) Uani 1 1 d DU . .
H2A H 0.3291 0.7169 1.2869 0.063 Uiso 1 1 calc R . .
H2B H 0.2677 0.6302 1.2733 0.063 Uiso 1 1 calc R . .
C3 C 0.3660(15) 0.7252(12) 1.4456(11) 0.047(2) Uani 1 1 d U . .
H3A H 0.3462 0.7802 1.4305 0.057 Uiso 1 1 calc R . .
H3B H 0.4444 0.7223 1.4499 0.057 Uiso 1 1 calc R . .
C4 C 0.3184(14) 0.7123(11) 1.5239(10) 0.045(2) Uani 1 1 d U . .
H4A H 0.3455 0.7557 1.5641 0.054 Uiso 1 1 calc R . .
H4B H 0.2402 0.7173 1.5195 0.054 Uiso 1 1 calc R . .
C5 C 0.2762(14) 0.6005(12) 1.6073(10) 0.044(2) Uani 1 1 d U . .
H5C H 0.2544 0.6483 1.6431 0.053 Uiso 1 1 calc R . .
H5D H 0.3146 0.5613 1.6380 0.053 Uiso 1 1 calc R . .
C6 C 0.1759(13) 0.5573(12) 1.5643(10) 0.044(2) Uani 1 1 d U . .
H6C H 0.1261 0.5407 1.6027 0.053 Uiso 1 1 calc R . .
H6D H 0.1389 0.5961 1.5324 0.053 Uiso 1 1 calc R . .
C7 C 0.1241(14) 0.4374(13) 1.4603(10) 0.047(3) Uani 1 1 d U . .
H7A H 0.1462 0.3795 1.4475 0.057 Uiso 1 1 calc R . .
H7B H 0.0574 0.4368 1.4885 0.057 Uiso 1 1 calc R . .
C8 C 0.1039(14) 0.4751(13) 1.3878(10) 0.047(3) Uani 1 1 d U . .
H8A H 0.0512 0.4412 1.3546 0.056 Uiso 1 1 calc R . .
H8B H 0.0736 0.5307 1.3999 0.056 Uiso 1 1 calc R . .
C9 C 0.1111(12) 0.6802(9) 0.7722(9) 0.027(2) Uani 1 1 d U . .
H9A H 0.1218 0.6808 0.7160 0.032 Uiso 1 1 calc R . .
H9B H 0.1447 0.7305 0.7998 0.032 Uiso 1 1 calc R . .
C10 C -0.0100(11) 0.6800(9) 0.7873(8) 0.027(2) Uani 1 1 d U . .
H10C H -0.0414 0.7324 0.7736 0.032 Uiso 1 1 calc R . .
H10D H -0.0450 0.6343 0.7535 0.032 Uiso 1 1 calc R . .
C11 C -0.0158(12) 0.7516(8) 0.9204(8) 0.0241(19) Uani 1 1 d U . .
H11C H 0.0556 0.7743 0.9133 0.029 Uiso 1 1 calc R . .
H11D H -0.0691 0.7916 0.9046 0.029 Uiso 1 1 calc R . .
C12 C -0.0278(11) 0.7393(9) 1.0046(8) 0.025(2) Uani 1 1 d U . .
H12A H -0.0996 0.7172 1.0118 0.030 Uiso 1 1 calc R . .
H12B H -0.0201 0.7931 1.0368 0.030 Uiso 1 1 calc R . .
C13 C 0.1583(12) 0.7242(9) 1.0596(9) 0.029(2) Uani 1 1 d U . .
H13A H 0.1487 0.7545 1.1114 0.035 Uiso 1 1 calc R . .
H13B H 0.1767 0.7647 1.0236 0.035 Uiso 1 1 calc R . .
C14 C 0.2489(12) 0.6619(9) 1.0647(9) 0.030(2) Uani 1 1 d U . .
H14A H 0.3153 0.6911 1.0837 0.036 Uiso 1 1 calc R . .
H14B H 0.2315 0.6220 1.1016 0.036 Uiso 1 1 calc R . .
C15 C 0.3513(11) 0.5567(8) 0.9867(9) 0.027(2) Uani 1 1 d U . .
H15C H 0.3404 0.5209 1.0285 0.032 Uiso 1 1 calc R . .
H15D H 0.4195 0.5866 0.9981 0.032 Uiso 1 1 calc R . .
C16 C 0.3555(11) 0.5029(8) 0.9075(9) 0.0259(19) Uani 1 1 d U . .
H16C H 0.3716 0.5377 0.8659 0.031 Uiso 1 1 calc R . .
H16D H 0.4116 0.4607 0.9097 0.031 Uiso 1 1 calc R . .
C17 C -0.0106(13) 0.1717(10) 0.3687(9) 0.052(3) Uani 1 1 d DU . .
H17A H -0.0301 0.2258 0.3513 0.063 Uiso 1 1 calc R . .
H17B H -0.0700 0.1525 0.3982 0.063 Uiso 1 1 calc R . .
C18 C 0.0089(15) 0.1081(8) 0.2968(9) 0.049(2) Uani 1 1 d DU . .
H18A H -0.0576 0.1004 0.2646 0.059 Uiso 1 1 calc R . .
H18B H 0.0633 0.1306 0.2649 0.059 Uiso 1 1 calc R . .
C19 C 0.0992(16) -0.0235(11) 0.2583(11) 0.049(2) Uani 1 1 d U . .
H19A H 0.1523 0.0112 0.2361 0.059 Uiso 1 1 calc R . .
H19B H 0.0469 -0.0432 0.2162 0.059 Uiso 1 1 calc R . .
C20 C 0.1566(16) -0.1002(11) 0.2888(11) 0.048(2) Uani 1 1 d U . .
H20C H 0.1030 -0.1414 0.2997 0.057 Uiso 1 1 calc R . .
H20D H 0.2028 -0.1262 0.2484 0.057 Uiso 1 1 calc R . .
C21 C 0.3278(16) -0.0399(11) 0.3301(11) 0.049(2) Uani 1 1 d U . .
H21A H 0.3720 -0.0868 0.3099 0.059 Uiso 1 1 calc R . .
H21B H 0.3089 -0.0075 0.2865 0.059 Uiso 1 1 calc R . .
C22 C 0.3894(15) 0.0124(11) 0.3899(11) 0.045(2) Uani 1 1 d U . .
H22A H 0.4552 0.0314 0.3678 0.054 Uiso 1 1 calc R . .
H22B H 0.4097 -0.0201 0.4332 0.054 Uiso 1 1 calc R . .
C23 C 0.3865(14) 0.1295(10) 0.4893(10) 0.038(2) Uani 1 1 d U . .
H23A H 0.4491 0.1579 0.4715 0.046 Uiso 1 1 calc R . .
H23B H 0.4119 0.0886 0.5239 0.046 Uiso 1 1 calc R . .
C24 C 0.3151(14) 0.1933(10) 0.5347(10) 0.039(2) Uani 1 1 d U . .
H24A H 0.3563 0.2218 0.5794 0.047 Uiso 1 1 calc R . .
H24B H 0.2914 0.2352 0.5005 0.047 Uiso 1 1 calc R . .
C25 C 0.1623(13) 0.0318(8) 0.9604(12) 0.055(3) Uani 1 1 d DU . .
H25A H 0.1122 0.0493 0.9201 0.066 Uiso 1 1 calc R . .
H25B H 0.1207 0.0268 1.0070 0.066 Uiso 1 1 calc R . .
C26 C 0.1996(13) -0.0551(9) 0.9315(11) 0.053(3) Uani 1 1 d DU . .
H26A H 0.2178 -0.0864 0.9761 0.063 Uiso 1 1 calc R . .
H26B H 0.1427 -0.0853 0.8992 0.063 Uiso 1 1 calc R . .
C27 C 0.2812(13) -0.0694(11) 0.7998(10) 0.040(2) Uani 1 1 d U . .
H27A H 0.2313 -0.0313 0.7767 0.047 Uiso 1 1 calc R . .
H27B H 0.2513 -0.1259 0.7899 0.047 Uiso 1 1 calc R . .
C28 C 0.3914(13) -0.0659(9) 0.7614(9) 0.033(2) Uani 1 1 d U . .
H28A H 0.4397 -0.1074 0.7810 0.040 Uiso 1 1 calc R . .
H28B H 0.3824 -0.0781 0.7044 0.040 Uiso 1 1 calc R . .
C29 C 0.3927(12) 0.0816(9) 0.7293(9) 0.0286(19) Uani 1 1 d U . .
H29A H 0.4200 0.0693 0.6766 0.034 Uiso 1 1 calc R . .
H29B H 0.3144 0.0766 0.7253 0.034 Uiso 1 1 calc R . .
C30 C 0.4236(12) 0.1685(8) 0.7608(8) 0.025(2) Uani 1 1 d U . .
H30A H 0.5019 0.1740 0.7635 0.030 Uiso 1 1 calc R . .
H30B H 0.3949 0.2075 0.7255 0.030 Uiso 1 1 calc R . .
C31 C 0.4121(12) 0.2721(8) 0.8763(8) 0.0236(19) Uani 1 1 d U . .
H31A H 0.3803 0.3139 0.8452 0.028 Uiso 1 1 calc R . .
H31B H 0.4902 0.2782 0.8759 0.028 Uiso 1 1 calc R . .
C32 C 0.3768(12) 0.2886(8) 0.9595(8) 0.0239(19) Uani 1 1 d U . .
H32A H 0.2985 0.2855 0.9608 0.029 Uiso 1 1 calc R . .
H32B H 0.4002 0.3443 0.9822 0.029 Uiso 1 1 calc R . .


_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
Sb1 Se3 2.4603(17) . ?
Sb1 Se2 2.470(2) . ?
Sb1 Se1 2.4766(16) . ?
Sb1 Se4 2.4855(17) . ?
Sb2 Se6 2.4560(16) . ?
Sb2 Se5 2.4730(18) . ?
Sb2 Se7 2.4767(16) . ?
Sb2 Se8 2.4896(16) . ?
Sm1 O1W 2.310(8) . ?
Sm1 O1W 2.361(8) 2_668 ?
Sm1 N4 2.573(13) . ?
Sm1 N1 2.578(12) . ?
Sm1 N3 2.585(14) . ?
Sm1 N5 2.592(13) . ?
Sm1 N2 2.618(14) . ?
Sm1 Se4 3.0676(16) . ?
Sm1 Sm1 3.8186(13) 2_668 ?
Sm2 O2W 2.275(8) . ?
Sm2 O2W 2.363(8) 2_567 ?
Sm2 N10 2.571(11) . ?
Sm2 N9 2.585(11) . ?
Sm2 N8 2.590(11) . ?
Sm2 N7 2.592(10) . ?
Sm2 N6 2.610(11) . ?
Sm2 Se8 3.0510(15) . ?
Sm2 Sm2 3.7938(13) 2_567 ?
Sm3 O3W 2.302(9) . ?
Sm3 O3W 2.311(9) 2_556 ?
Sm3 N11 2.571(13) . ?
Sm3 N15 2.587(13) . ?
Sm3 N13 2.595(14) . ?
Sm3 N12 2.629(14) . ?
Sm3 N14 2.652(13) . ?
Sm3 Cl1 2.744(4) . ?
Sm3 Sm3 3.7851(14) 2_556 ?
Sm4 O4W 2.280(8) 2_657 ?
Sm4 O4W 2.317(9) . ?
Sm4 N20 2.592(11) . ?
Sm4 N18 2.596(11) . ?
Sm4 N17 2.612(13) . ?
Sm4 N19 2.631(11) . ?
Sm4 N16 2.635(12) . ?
Sm4 Cl2 2.755(4) . ?
Sm4 Sm4 3.7632(12) 2_657 ?
O2W Sm2 2.363(8) 2_567 ?
O2W H2WA 0.8502 . ?
O1W Sm1 2.361(8) 2_668 ?
O1W H1WA 0.8500 . ?
O3W Sm3 2.311(9) 2_556 ?
O3W H3WA 0.8501 . ?
O4W Sm4 2.280(8) 2_657 ?
O4W H4WA 0.8500 . ?
N1 C1 1.452(9) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.469(9) . ?
N2 C3 1.48(2) . ?
N2 H2C 0.9100 . ?
N3 C5 1.46(2) . ?
N3 C4 1.48(2) . ?
N3 H3C 0.9100 . ?
N4 C6 1.47(2) . ?
N4 C7 1.50(2) . ?
N4 H4C 0.9100 . ?
N5 C8 1.39(2) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C9 1.495(16) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C10 1.462(17) . ?
N7 C11 1.485(17) . ?
N7 H7C 0.9100 . ?
N8 C12 1.491(16) . ?
N8 C13 1.493(18) . ?
N8 H8C 0.9100 . ?
N9 C15 1.446(17) . ?
N9 C14 1.488(19) . ?
N9 H9C 0.9100 . ?
N10 C16 1.472(17) . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N11 C17 1.446(9) . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N12 C19 1.43(2) . ?
N12 C18 1.464(9) . ?
N12 H12C 0.9100 . ?
N13 C20 1.50(2) . ?
N13 C21 1.54(2) . ?
N13 H13C 0.9100 . ?
N14 C22 1.48(2) . ?
N14 C23 1.48(2) . ?
N14 H14C 0.9100 . ?
N15 C24 1.45(2) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C25 1.450(9) . ?
N16 H16A 0.9000 . ?
N16 H16B 0.9000 . ?
N17 C26 1.452(9) . ?
N17 C27 1.46(2) . ?
N17 H17C 0.9100 . ?
N18 C28 1.482(18) . ?
N18 C29 1.493(17) . ?
N18 H18C 0.9100 . ?
N19 C31 1.438(17) . ?
N19 C30 1.464(18) . ?
N19 H19C 0.9100 . ?
N20 C32 1.498(16) . ?
N20 H20A 0.9000 . ?
N20 H20B 0.9000 . ?
C1 C2 1.505(9) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.51(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.54(2) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.44(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.53(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C12 1.478(19) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.506(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.52(2) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C17 C18 1.532(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.54(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C21 C22 1.44(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.52(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.504(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.54(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.478(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.493(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 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
Se3 Sb1 Se2 113.18(7) . . ?
Se3 Sb1 Se1 109.33(6) . . ?
Se2 Sb1 Se1 108.81(6) . . ?
Se3 Sb1 Se4 105.37(6) . . ?
Se2 Sb1 Se4 108.91(7) . . ?
Se1 Sb1 Se4 111.24(6) . . ?
Se6 Sb2 Se5 110.20(6) . . ?
Se6 Sb2 Se7 110.18(6) . . ?
Se5 Sb2 Se7 111.49(6) . . ?
Se6 Sb2 Se8 109.72(6) . . ?
Se5 Sb2 Se8 109.81(6) . . ?
Se7 Sb2 Se8 105.32(6) . . ?
O1W Sm1 O1W 70.3(3) . 2_668 ?
O1W Sm1 N4 137.0(4) . . ?
O1W Sm1 N4 75.0(4) 2_668 . ?
O1W Sm1 N1 77.3(4) . . ?
O1W Sm1 N1 134.7(4) 2_668 . ?
N4 Sm1 N1 145.3(4) . . ?
O1W Sm1 N3 81.4(4) . . ?
O1W Sm1 N3 79.0(4) 2_668 . ?
N4 Sm1 N3 67.6(5) . . ?
N1 Sm1 N3 126.7(4) . . ?
O1W Sm1 N5 156.3(4) . . ?
O1W Sm1 N5 130.3(4) 2_668 . ?
N4 Sm1 N5 66.3(4) . . ?
N1 Sm1 N5 79.2(4) . . ?
N3 Sm1 N5 111.5(4) . . ?
O1W Sm1 N2 92.4(4) . . ?
O1W Sm1 N2 143.5(4) 2_668 . ?
N4 Sm1 N2 101.0(4) . . ?
N1 Sm1 N2 66.3(4) . . ?
N3 Sm1 N2 66.5(4) . . ?
N5 Sm1 N2 76.0(5) . . ?
O1W Sm1 Se4 103.3(2) . . ?
O1W Sm1 Se4 75.0(2) 2_668 . ?
N4 Sm1 Se4 91.2(3) . . ?
N1 Sm1 Se4 82.9(3) . . ?
N3 Sm1 Se4 150.0(3) . . ?
N5 Sm1 Se4 75.8(3) . . ?
N2 Sm1 Se4 141.4(3) . . ?
O1W Sm1 Sm1 35.6(2) . 2_668 ?
O1W Sm1 Sm1 34.7(2) 2_668 2_668 ?
N4 Sm1 Sm1 106.4(3) . 2_668 ?
N1 Sm1 Sm1 107.6(3) . 2_668 ?
N3 Sm1 Sm1 77.9(3) . 2_668 ?
N5 Sm1 Sm1 162.5(3) . 2_668 ?
N2 Sm1 Sm1 121.5(3) . 2_668 ?
Se4 Sm1 Sm1 88.82(4) . 2_668 ?
O2W Sm2 O2W 70.3(3) . 2_567 ?
O2W Sm2 N10 78.4(3) . . ?
O2W Sm2 N10 136.5(3) 2_567 . ?
O2W Sm2 N9 85.2(3) . . ?
O2W Sm2 N9 137.5(3) 2_567 . ?
N10 Sm2 N9 65.6(4) . . ?
O2W Sm2 N8 87.4(3) . . ?
O2W Sm2 N8 76.9(3) 2_567 . ?
N10 Sm2 N8 131.8(4) . . ?
N9 Sm2 N8 67.6(4) . . ?
O2W Sm2 N7 142.8(3) . . ?
O2W Sm2 N7 77.1(3) 2_567 . ?
N10 Sm2 N7 138.8(4) . . ?
N9 Sm2 N7 108.4(4) . . ?
N8 Sm2 N7 67.7(3) . . ?
O2W Sm2 N6 150.2(3) . . ?
O2W Sm2 N6 136.3(3) 2_567 . ?
N10 Sm2 N6 72.0(3) . . ?
N9 Sm2 N6 79.2(4) . . ?
N8 Sm2 N6 109.4(4) . . ?
N7 Sm2 N6 66.9(3) . . ?
O2W Sm2 Se8 99.9(2) . . ?
O2W Sm2 Se8 74.5(2) 2_567 . ?
N10 Sm2 Se8 82.2(3) . . ?
N9 Sm2 Se8 145.8(3) . . ?
N8 Sm2 Se8 145.9(2) . . ?
N7 Sm2 Se8 87.9(2) . . ?
N6 Sm2 Se8 80.1(3) . . ?
O2W Sm2 Sm2 35.9(2) . 2_567 ?
O2W Sm2 Sm2 34.4(2) 2_567 2_567 ?
N10 Sm2 Sm2 109.3(3) . 2_567 ?
N9 Sm2 Sm2 114.1(3) . 2_567 ?
N8 Sm2 Sm2 80.3(3) . 2_567 ?
N7 Sm2 Sm2 109.8(3) . 2_567 ?
N6 Sm2 Sm2 166.1(3) . 2_567 ?
Se8 Sm2 Sm2 86.39(4) . 2_567 ?
O3W Sm3 O3W 69.7(4) . 2_556 ?
O3W Sm3 N11 123.0(4) . . ?
O3W Sm3 N11 79.4(4) 2_556 . ?
O3W Sm3 N15 140.8(4) . . ?
O3W Sm3 N15 78.5(4) 2_556 . ?
N11 Sm3 N15 70.6(4) . . ?
O3W Sm3 N13 79.6(4) . . ?
O3W Sm3 N13 149.3(4) 2_556 . ?
N11 Sm3 N13 118.2(5) . . ?
N15 Sm3 N13 129.7(4) . . ?
O3W Sm3 N12 75.0(4) . . ?
O3W Sm3 N12 103.4(4) 2_556 . ?
N11 Sm3 N12 67.1(4) . . ?
N15 Sm3 N12 136.3(4) . . ?
N13 Sm3 N12 66.2(5) . . ?
O3W Sm3 N14 146.4(4) . . ?
O3W Sm3 N14 143.6(4) 2_556 . ?
N11 Sm3 N14 78.8(4) . . ?
N15 Sm3 N14 66.9(4) . . ?
N13 Sm3 N14 67.1(4) . . ?
N12 Sm3 N14 94.4(4) . . ?
O3W Sm3 Cl1 86.0(3) . . ?
O3W Sm3 Cl1 100.0(3) 2_556 . ?
N11 Sm3 Cl1 147.4(3) . . ?
N15 Sm3 Cl1 77.3(3) . . ?
N13 Sm3 Cl1 78.6(3) . . ?
N12 Sm3 Cl1 142.1(3) . . ?
N14 Sm3 Cl1 83.7(3) . . ?
O3W Sm3 Sm3 34.9(2) . 2_556 ?
O3W Sm3 Sm3 34.8(2) 2_556 2_556 ?
N11 Sm3 Sm3 102.6(3) . 2_556 ?
N15 Sm3 Sm3 110.5(3) . 2_556 ?
N13 Sm3 Sm3 114.6(3) . 2_556 ?
N12 Sm3 Sm3 89.1(3) . 2_556 ?
N14 Sm3 Sm3 176.5(3) . 2_556 ?
Cl1 Sm3 Sm3 93.59(11) . 2_556 ?
O4W Sm4 O4W 70.1(4) 2_657 . ?
O4W Sm4 N20 76.6(3) 2_657 . ?
O4W Sm4 N20 139.2(3) . . ?
O4W Sm4 N18 150.7(3) 2_657 . ?
O4W Sm4 N18 81.0(3) . . ?
N20 Sm4 N18 131.6(4) . . ?
O4W Sm4 N17 101.8(4) 2_657 . ?
O4W Sm4 N17 75.9(4) . . ?
N20 Sm4 N17 134.9(4) . . ?
N18 Sm4 N17 65.5(4) . . ?
O4W Sm4 N19 142.2(3) 2_657 . ?
O4W Sm4 N19 144.9(3) . . ?
N20 Sm4 N19 65.9(3) . . ?
N18 Sm4 N19 66.9(3) . . ?
N17 Sm4 N19 101.7(4) . . ?
O4W Sm4 N16 82.1(4) 2_657 . ?
O4W Sm4 N16 125.1(4) . . ?
N20 Sm4 N16 70.7(4) . . ?
N18 Sm4 N16 112.2(4) . . ?
N17 Sm4 N16 64.5(4) . . ?
N19 Sm4 N16 81.9(4) . . ?
O4W Sm4 Cl2 100.0(3) 2_657 . ?
O4W Sm4 Cl2 82.5(3) . . ?
N20 Sm4 Cl2 80.8(3) . . ?
N18 Sm4 Cl2 80.3(3) . . ?
N17 Sm4 Cl2 141.7(3) . . ?
N19 Sm4 Cl2 78.7(3) . . ?
N16 Sm4 Cl2 150.3(3) . . ?
O4W Sm4 Sm4 35.4(2) 2_657 2_657 ?
O4W Sm4 Sm4 34.7(2) . 2_657 ?
N20 Sm4 Sm4 109.0(2) . 2_657 ?
N18 Sm4 Sm4 115.6(3) . 2_657 ?
N17 Sm4 Sm4 88.5(3) . 2_657 ?
N19 Sm4 Sm4 169.3(3) . 2_657 ?
N16 Sm4 Sm4 105.7(3) . 2_657 ?
Cl2 Sm4 Sm4 91.39(7) . 2_657 ?
Sb1 Se4 Sm1 116.49(6) . . ?
Sb2 Se8 Sm2 121.49(6) . . ?
Sm2 O2W Sm2 109.7(3) . 2_567 ?
Sm2 O2W H2WA 109.2 . . ?
Sm2 O2W H2WA 101.6 2_567 . ?
Sm1 O1W Sm1 109.7(3) . 2_668 ?
Sm1 O1W H1WA 109.2 . . ?
Sm1 O1W H1WA 102.4 2_668 . ?
Sm3 O3W Sm3 110.3(4) . 2_556 ?
Sm3 O3W H3WA 109.5 . . ?
Sm3 O3W H3WA 72.4 2_556 . ?
Sm4 O4W Sm4 109.9(4) 2_657 . ?
Sm4 O4W H4WA 71.3 2_657 . ?
Sm4 O4W H4WA 109.1 . . ?
C1 N1 Sm1 117.2(10) . . ?
C1 N1 H1A 108.0 . . ?
Sm1 N1 H1A 108.0 . . ?
C1 N1 H1B 108.0 . . ?
Sm1 N1 H1B 108.0 . . ?
H1A N1 H1B 107.2 . . ?
C2 N2 C3 124.9(15) . . ?
C2 N2 Sm1 112.4(10) . . ?
C3 N2 Sm1 108.2(9) . . ?
C2 N2 H2C 102.8 . . ?
C3 N2 H2C 102.8 . . ?
Sm1 N2 H2C 102.8 . . ?
C5 N3 C4 113.7(13) . . ?
C5 N3 Sm1 112.2(11) . . ?
C4 N3 Sm1 115.2(10) . . ?
C5 N3 H3C 104.8 . . ?
C4 N3 H3C 104.8 . . ?
Sm1 N3 H3C 104.8 . . ?
C6 N4 C7 116.9(14) . . ?
C6 N4 Sm1 112.5(10) . . ?
C7 N4 Sm1 109.8(10) . . ?
C6 N4 H4C 105.5 . . ?
C7 N4 H4C 105.5 . . ?
Sm1 N4 H4C 105.5 . . ?
C8 N5 Sm1 116.4(10) . . ?
C8 N5 H5A 108.2 . . ?
Sm1 N5 H5A 108.2 . . ?
C8 N5 H5B 108.2 . . ?
Sm1 N5 H5B 108.2 . . ?
H5A N5 H5B 107.3 . . ?
C9 N6 Sm2 115.4(8) . . ?
C9 N6 H6A 108.4 . . ?
Sm2 N6 H6A 108.4 . . ?
C9 N6 H6B 108.4 . . ?
Sm2 N6 H6B 108.4 . . ?
H6A N6 H6B 107.5 . . ?
C10 N7 C11 110.9(10) . . ?
C10 N7 Sm2 113.6(8) . . ?
C11 N7 Sm2 111.1(7) . . ?
C10 N7 H7C 106.9 . . ?
C11 N7 H7C 106.9 . . ?
Sm2 N7 H7C 106.9 . . ?
C12 N8 C13 111.9(10) . . ?
C12 N8 Sm2 112.3(8) . . ?
C13 N8 Sm2 113.8(8) . . ?
C12 N8 H8C 106.0 . . ?
C13 N8 H8C 106.0 . . ?
Sm2 N8 H8C 106.0 . . ?
C15 N9 C14 111.0(11) . . ?
C15 N9 Sm2 114.2(8) . . ?
C14 N9 Sm2 110.3(8) . . ?
C15 N9 H9C 107.0 . . ?
C14 N9 H9C 107.0 . . ?
Sm2 N9 H9C 107.0 . . ?
C16 N10 Sm2 116.8(8) . . ?
C16 N10 H10A 108.1 . . ?
Sm2 N10 H10A 108.1 . . ?
C16 N10 H10B 108.1 . . ?
Sm2 N10 H10B 108.1 . . ?
H10A N10 H10B 107.3 . . ?
C17 N11 Sm3 108.1(10) . . ?
C17 N11 H11A 110.1 . . ?
Sm3 N11 H11A 110.1 . . ?
C17 N11 H11B 110.1 . . ?
Sm3 N11 H11B 110.1 . . ?
H11A N11 H11B 108.4 . . ?
C19 N12 C18 113.9(13) . . ?
C19 N12 Sm3 117.1(11) . . ?
C18 N12 Sm3 113.0(10) . . ?
C19 N12 H12C 103.6 . . ?
C18 N12 H12C 103.6 . . ?
Sm3 N12 H12C 103.6 . . ?
C20 N13 C21 102.7(13) . . ?
C20 N13 Sm3 115.1(11) . . ?
C21 N13 Sm3 112.6(10) . . ?
C20 N13 H13C 108.7 . . ?
C21 N13 H13C 108.7 . . ?
Sm3 N13 H13C 108.7 . . ?
C22 N14 C23 107.4(14) . . ?
C22 N14 Sm3 110.0(9) . . ?
C23 N14 Sm3 110.2(9) . . ?
C22 N14 H14C 109.7 . . ?
C23 N14 H14C 109.7 . . ?
Sm3 N14 H14C 109.7 . . ?
C24 N15 Sm3 115.1(10) . . ?
C24 N15 H15A 108.5 . . ?
Sm3 N15 H15A 108.5 . . ?
C24 N15 H15B 108.5 . . ?
Sm3 N15 H15B 108.5 . . ?
H15A N15 H15B 107.5 . . ?
C25 N16 Sm4 115.3(9) . . ?
C25 N16 H16A 108.4 . . ?
Sm4 N16 H16A 108.4 . . ?
C25 N16 H16B 108.4 . . ?
Sm4 N16 H16B 108.4 . . ?
H16A N16 H16B 107.5 . . ?
C26 N17 C27 116.5(14) . . ?
C26 N17 Sm4 119.7(10) . . ?
C27 N17 Sm4 116.7(9) . . ?
C26 N17 H17C 99.0 . . ?
C27 N17 H17C 99.0 . . ?
Sm4 N17 H17C 99.0 . . ?
C28 N18 C29 112.6(11) . . ?
C28 N18 Sm4 114.1(9) . . ?
C29 N18 Sm4 113.7(8) . . ?
C28 N18 H18C 105.1 . . ?
C29 N18 H18C 105.1 . . ?
Sm4 N18 H18C 105.1 . . ?
C31 N19 C30 114.3(11) . . ?
C31 N19 Sm4 111.4(8) . . ?
C30 N19 Sm4 110.0(8) . . ?
C31 N19 H19C 106.9 . . ?
C30 N19 H19C 106.9 . . ?
Sm4 N19 H19C 106.9 . . ?
C32 N20 Sm4 116.1(8) . . ?
C32 N20 H20A 108.3 . . ?
Sm4 N20 H20A 108.3 . . ?
C32 N20 H20B 108.3 . . ?
Sm4 N20 H20B 108.3 . . ?
H20A N20 H20B 107.4 . . ?
N1 C1 C2 110.4(13) . . ?
N1 C1 H1C 109.6 . . ?
C2 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
N2 C2 C1 112.2(13) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 108.2(15) . . ?
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 111.1(14) . . ?
N3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 108.4(14) . . ?
N3 C5 H5C 110.0 . . ?
C6 C5 H5C 110.0 . . ?
N3 C5 H5D 110.0 . . ?
C6 C5 H5D 110.0 . . ?
H5C C5 H5D 108.4 . . ?
N4 C6 C5 109.3(14) . . ?
N4 C6 H6C 109.8 . . ?
C5 C6 H6C 109.8 . . ?
N4 C6 H6D 109.8 . . ?
C5 C6 H6D 109.8 . . ?
H6C C6 H6D 108.3 . . ?
C8 C7 N4 113.1(15) . . ?
C8 C7 H7A 109.0 . . ?
N4 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N4 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N5 C8 C7 111.3(15) . . ?
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 . . ?
N6 C9 C10 110.1(11) . . ?
N6 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N6 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
N7 C10 C9 111.8(11) . . ?
N7 C10 H10C 109.3 . . ?
C9 C10 H10C 109.3 . . ?
N7 C10 H10D 109.3 . . ?
C9 C10 H10D 109.3 . . ?
H10C C10 H10D 107.9 . . ?
C12 C11 N7 110.3(11) . . ?
C12 C11 H11C 109.6 . . ?
N7 C11 H11C 109.6 . . ?
C12 C11 H11D 109.6 . . ?
N7 C11 H11D 109.6 . . ?
H11C C11 H11D 108.1 . . ?
C11 C12 N8 110.7(11) . . ?
C11 C12 H12A 109.5 . . ?
N8 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
N8 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N8 C13 C14 110.3(11) . . ?
N8 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N8 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N9 C14 C13 109.2(11) . . ?
N9 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N9 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N9 C15 C16 110.2(11) . . ?
N9 C15 H15C 109.6 . . ?
C16 C15 H15C 109.6 . . ?
N9 C15 H15D 109.6 . . ?
C16 C15 H15D 109.6 . . ?
H15C C15 H15D 108.1 . . ?
N10 C16 C15 107.5(12) . . ?
N10 C16 H16C 110.2 . . ?
C15 C16 H16C 110.2 . . ?
N10 C16 H16D 110.2 . . ?
C15 C16 H16D 110.2 . . ?
H16C C16 H16D 108.5 . . ?
N11 C17 C18 109.5(14) . . ?
N11 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N11 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N12 C18 C17 112.5(13) . . ?
N12 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N12 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N12 C19 C20 112.5(14) . . ?
N12 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N12 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
N13 C20 C19 110.6(14) . . ?
N13 C20 H20C 109.5 . . ?
C19 C20 H20C 109.5 . . ?
N13 C20 H20D 109.5 . . ?
C19 C20 H20D 109.5 . . ?
H20C C20 H20D 108.1 . . ?
C22 C21 N13 111.9(15) . . ?
C22 C21 H21A 109.2 . . ?
N13 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N13 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 N14 110.4(16) . . ?
C21 C22 H22A 109.6 . . ?
N14 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
N14 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N14 C23 C24 110.3(14) . . ?
N14 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N14 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N15 C24 C23 110.4(13) . . ?
N15 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
N15 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N16 C25 C26 121.4(14) . . ?
N16 C25 H25A 107.0 . . ?
C26 C25 H25A 107.0 . . ?
N16 C25 H25B 107.0 . . ?
C26 C25 H25B 107.0 . . ?
H25A C25 H25B 106.7 . . ?
N17 C26 C25 107.2(13) . . ?
N17 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
N17 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
N17 C27 C28 109.8(13) . . ?
N17 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N17 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N18 C28 C27 108.2(12) . . ?
N18 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
N18 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C30 C29 N18 110.8(12) . . ?
C30 C29 H29A 109.5 . . ?
N18 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N18 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N19 C30 C29 110.8(12) . . ?
N19 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N19 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N19 C31 C32 112.9(11) . . ?
N19 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N19 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 N20 107.2(11) . . ?
C31 C32 H32A 110.3 . . ?
N20 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
N20 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         4.018
_refine_diff_density_min         -3.613
_refine_diff_density_rms         0.289
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIc
_database_code_depnum_ccdc_archive 'CCDC 1042334'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 H48 Gd2 N10 O2 Sb2 Se8, C16 H48 Cl2 Gd2 N10 O2'
_chemical_formula_sum            'C32 H96 Cl2 Gd4 N20 O4 Sb2 Se8'
_chemical_formula_weight         2400.39

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2255(7)
_cell_length_b                   16.0958(10)
_cell_length_c                   16.9124(10)
_cell_angle_alpha                95.2920(10)
_cell_angle_beta                 91.4440(10)
_cell_angle_gamma                90.1410(10)
_cell_volume                     3312.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    9.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2448
_exptl_absorpt_correction_T_max  0.3300
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45736
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11704
_reflns_number_gt                10118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0324P)²+27.4391P] where P=(Fo²+2Fc²)/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         11704
_refine_ls_number_parameters     649
_refine_ls_number_restraints     918
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.056
_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
Sb1 Sb 0.40220(4) 0.29597(3) 1.22364(3) 0.01501(10) Uani 1 1 d . . .
Sb2 Sb 0.92573(4) -0.31835(3) 0.28211(3) 0.01745(10) Uani 1 1 d . . .
Gd1 Gd 0.37668(3) 0.51401(2) 1.432785(18) 0.01214(8) Uani 1 1 d . . .
Gd2 Gd 0.91863(3) -0.550126(19) 0.076065(18) 0.01070(8) Uani 1 1 d . . .
Gd3 Gd 0.43559(3) 0.072129(19) 0.932460(18) 0.01134(8) Uani 1 1 d . . .
Gd4 Gd 0.86666(3) -0.03627(2) 0.53814(2) 0.01896(9) Uani 1 1 d . . .
Se1 Se 0.59488(6) 0.28634(5) 1.18356(5) 0.02332(16) Uani 1 1 d . . .
Se2 Se 0.30285(6) 0.16222(4) 1.19742(4) 0.02304(16) Uani 1 1 d . . .
Se3 Se 0.39542(6) 0.33056(4) 1.37022(4) 0.02131(16) Uani 1 1 d . . .
Se4 Se 0.30814(6) 0.40434(4) 1.15284(4) 0.01968(15) Uani 1 1 d . . .
Se5 Se 0.74621(7) -0.37636(5) 0.31422(4) 0.02900(18) Uani 1 1 d . . .
Se6 Se 0.89953(6) -0.19420(5) 0.20980(5) 0.02668(17) Uani 1 1 d . . .
Se7 Se 1.03957(7) -0.28366(5) 0.40397(4) 0.02461(17) Uani 1 1 d . . .
Se8 Se 1.03080(6) -0.42524(4) 0.19876(4) 0.01919(15) Uani 1 1 d . . .
Cl2 Cl 0.7456(2) 0.05316(13) 0.43869(14) 0.0542(7) Uani 1 1 d . . .
Cl1 Cl 0.63422(14) 0.13221(11) 0.89459(11) 0.0221(4) Uani 1 1 d . . .
O1W O 0.5531(4) 0.5536(3) 1.4602(3) 0.0156(10) Uani 1 1 d . . .
H1WA H 0.5548 0.6047 1.4781 0.023 Uiso 1 1 d R . .
O2W O 0.9074(4) -0.4716(3) -0.0287(3) 0.0141(9) Uani 1 1 d . . .
H2WA H 0.8768 -0.5000 -0.0681 0.021 Uiso 1 1 d R . .
O3W O 0.4667(4) 0.0491(3) 1.0609(3) 0.0171(10) Uani 1 1 d . . .
H3WA H 0.4088 0.0298 1.0793 0.026 Uiso 1 1 d R . .
O4W O 0.9910(4) 0.0719(3) 0.5423(3) 0.0265(12) Uani 1 1 d . . .
H4WA H 1.0450 0.0613 0.5723 0.040 Uiso 1 1 d R . .
N1 N 0.4452(5) 0.5358(4) 1.2943(3) 0.0247(13) Uani 1 1 d U . .
H1A H 0.5188 0.5347 1.2957 0.030 Uiso 1 1 calc R . .
H1B H 0.4216 0.4930 1.2600 0.030 Uiso 1 1 calc R . .
N2 N 0.3331(7) 0.6614(5) 1.3907(4) 0.0393(14) Uani 1 1 d U . .
H2C H 0.2605 0.6657 1.3788 0.047 Uiso 1 1 calc R . .
N3 N 0.3465(5) 0.6239(4) 1.5482(4) 0.0313(13) Uani 1 1 d U . .
H3C H 0.4130 0.6314 1.5733 0.038 Uiso 1 1 calc R . .
N4 N 0.2105(5) 0.4765(5) 1.5115(4) 0.0363(14) Uani 1 1 d DU . .
H4C H 0.2349 0.4376 1.5435 0.044 Uiso 1 1 calc R . .
N5 N 0.2024(5) 0.4898(5) 1.3454(4) 0.0328(13) Uani 1 1 d DU . .
H5A H 0.1945 0.5329 1.3154 0.039 Uiso 1 1 calc R . .
H5B H 0.2112 0.4434 1.3123 0.039 Uiso 1 1 calc R . .
N6 N 0.7551(5) -0.4563(3) 0.1134(3) 0.0173(11) Uani 1 1 d U . .
H6A H 0.7625 -0.4375 0.1651 0.021 Uiso 1 1 calc R . .
H6B H 0.7574 -0.4116 0.0851 0.021 Uiso 1 1 calc R . .
N7 N 0.7323(5) -0.6131(3) 0.0236(3) 0.0169(11) Uani 1 1 d U . .
H7C H 0.7125 -0.6507 0.0576 0.020 Uiso 1 1 calc R . .
N8 N 0.9390(5) -0.6777(3) -0.0244(3) 0.0163(11) Uani 1 1 d U . .
H8C H 0.9636 -0.6570 -0.0690 0.020 Uiso 1 1 calc R . .
N9 N 1.0349(5) -0.6673(3) 0.1322(3) 0.0156(11) Uani 1 1 d U . .
H9C H 1.1062 -0.6529 0.1269 0.019 Uiso 1 1 calc R . .
N10 N 0.8429(5) -0.5994(4) 0.2051(3) 0.0196(11) Uani 1 1 d U . .
H10A H 0.8473 -0.5565 0.2432 0.023 Uiso 1 1 calc R . .
H10B H 0.7715 -0.6120 0.1967 0.023 Uiso 1 1 calc R . .
N11 N 0.2379(5) 0.1017(4) 0.9822(4) 0.0287(13) Uani 1 1 d DU . .
H11A H 0.2403 0.1050 1.0356 0.034 Uiso 1 1 calc R . .
H11B H 0.2177 0.1521 0.9682 0.034 Uiso 1 1 calc R . .
N12 N 0.2955(5) -0.0487(4) 0.8982(4) 0.0316(13) Uani 1 1 d DU . .
H12C H 0.3303 -0.0940 0.9152 0.038 Uiso 1 1 calc R . .
N13 N 0.4309(5) 0.0177(3) 0.7836(3) 0.0195(11) Uani 1 1 d U . .
H13C H 0.5023 0.0130 0.7700 0.023 Uiso 1 1 calc R . .
N14 N 0.3770(5) 0.1843(3) 0.8402(3) 0.0150(10) Uani 1 1 d U . .
H14C H 0.3026 0.1839 0.8371 0.018 Uiso 1 1 calc R . .
N15 N 0.4287(5) 0.2194(4) 1.0048(3) 0.0209(12) Uani 1 1 d U . .
H15A H 0.3911 0.2170 1.0496 0.025 Uiso 1 1 calc R . .
H15B H 0.4975 0.2357 1.0190 0.025 Uiso 1 1 calc R . .
N16 N 0.7778(7) -0.1492(4) 0.4385(4) 0.0413(16) Uani 1 1 d U . .
H16A H 0.7582 -0.1257 0.3940 0.050 Uiso 1 1 calc R . .
H16B H 0.8282 -0.1884 0.4252 0.050 Uiso 1 1 calc R . .
N17 N 0.6768(6) -0.0861(4) 0.5833(4) 0.0366(14) Uani 1 1 d DU . .
H17C H 0.6884 -0.1237 0.6195 0.044 Uiso 1 1 calc R . .
N18 N 0.7735(6) 0.0716(5) 0.6369(5) 0.0491(16) Uani 1 1 d DU . .
H18C H 0.7544 0.1177 0.6124 0.059 Uiso 1 1 calc R . .
N19 N 0.9547(8) -0.0303(5) 0.6787(5) 0.0583(16) Uani 1 1 d DU . .
H19C H 1.0173 -0.0008 0.6735 0.070 Uiso 1 1 calc R . .
N20 N 0.9137(7) -0.1808(5) 0.5799(5) 0.0578(17) Uani 1 1 d DU . .
H20A H 0.8594 -0.1995 0.6087 0.069 Uiso 1 1 calc R . .
H20B H 0.9220 -0.2170 0.5367 0.069 Uiso 1 1 calc R . .
C1 C 0.4090(9) 0.6144(6) 1.2646(5) 0.0447(18) Uani 1 1 d U . .
H1C H 0.4605 0.6294 1.2255 0.054 Uiso 1 1 calc R . .
H1D H 0.3387 0.6047 1.2374 0.054 Uiso 1 1 calc R . .
C2 C 0.3986(9) 0.6846(7) 1.3236(6) 0.0522(19) Uani 1 1 d U . .
H2A H 0.3636 0.7305 1.2995 0.063 Uiso 1 1 calc R . .
H2B H 0.4707 0.7031 1.3431 0.063 Uiso 1 1 calc R . .
C3 C 0.3661(8) 0.7255(6) 1.4564(6) 0.0451(17) Uani 1 1 d U . .
H3A H 0.4449 0.7251 1.4645 0.054 Uiso 1 1 calc R . .
H3B H 0.3446 0.7805 1.4427 0.054 Uiso 1 1 calc R . .
C4 C 0.3131(7) 0.7068(5) 1.5282(5) 0.0396(17) Uani 1 1 d U . .
H4A H 0.2343 0.7083 1.5204 0.048 Uiso 1 1 calc R . .
H4B H 0.3336 0.7482 1.5714 0.048 Uiso 1 1 calc R . .
C5 C 0.2747(7) 0.5914(6) 1.6072(5) 0.0394(17) Uani 1 1 d U . .
H5C H 0.2512 0.6371 1.6443 0.047 Uiso 1 1 calc R . .
H5D H 0.3150 0.5523 1.6369 0.047 Uiso 1 1 calc R . .
C6 C 0.1754(7) 0.5482(6) 1.5664(5) 0.0388(16) Uani 1 1 d U . .
H6C H 0.1278 0.5286 1.6060 0.047 Uiso 1 1 calc R . .
H6D H 0.1346 0.5873 1.5369 0.047 Uiso 1 1 calc R . .
C7 C 0.1252(7) 0.4333(6) 1.4588(5) 0.0474(19) Uani 1 1 d DU . .
H7A H 0.1497 0.3775 1.4410 0.057 Uiso 1 1 calc R . .
H7B H 0.0585 0.4282 1.4879 0.057 Uiso 1 1 calc R . .
C8 C 0.1027(6) 0.4812(7) 1.3887(5) 0.0454(19) Uani 1 1 d DU . .
H8A H 0.0749 0.5360 1.4063 0.055 Uiso 1 1 calc R . .
H8B H 0.0476 0.4523 1.3541 0.055 Uiso 1 1 calc R . .
C9 C 0.6456(6) -0.4966(4) 0.1001(4) 0.0181(13) Uani 1 1 d U . .
H9A H 0.5896 -0.4541 0.0987 0.022 Uiso 1 1 calc R . .
H9B H 0.6304 -0.5301 0.1435 0.022 Uiso 1 1 calc R . .
C10 C 0.6432(6) -0.5513(4) 0.0226(4) 0.0200(13) Uani 1 1 d U . .
H10C H 0.5732 -0.5798 0.0152 0.024 Uiso 1 1 calc R . .
H10D H 0.6524 -0.5172 -0.0212 0.024 Uiso 1 1 calc R . .
C11 C 0.7456(6) -0.6600(4) -0.0544(4) 0.0212(13) Uani 1 1 d U . .
H11C H 0.7624 -0.6217 -0.0936 0.025 Uiso 1 1 calc R . .
H11D H 0.6779 -0.6888 -0.0710 0.025 Uiso 1 1 calc R . .
C12 C 0.8362(6) -0.7222(4) -0.0498(4) 0.0223(13) Uani 1 1 d U . .
H12A H 0.8185 -0.7617 -0.0120 0.027 Uiso 1 1 calc R . .
H12B H 0.8450 -0.7528 -0.1013 0.027 Uiso 1 1 calc R . .
C13 C 1.0253(6) -0.7355(4) -0.0013(4) 0.0204(13) Uani 1 1 d U . .
H13A H 1.0966 -0.7131 -0.0120 0.024 Uiso 1 1 calc R . .
H13B H 1.0164 -0.7890 -0.0323 0.024 Uiso 1 1 calc R . .
C14 C 1.0187(6) -0.7473(4) 0.0856(4) 0.0214(13) Uani 1 1 d U . .
H14A H 0.9478 -0.7702 0.0964 0.026 Uiso 1 1 calc R . .
H14B H 1.0745 -0.7863 0.1003 0.026 Uiso 1 1 calc R . .
C15 C 1.0187(6) -0.6710(5) 0.2177(4) 0.0208(13) Uani 1 1 d U . .
H15C H 1.0531 -0.6228 0.2471 0.025 Uiso 1 1 calc R . .
H15D H 1.0531 -0.7208 0.2349 0.025 Uiso 1 1 calc R . .
C16 C 0.8985(6) -0.6723(5) 0.2352(4) 0.0236(14) Uani 1 1 d U . .
H16C H 0.8656 -0.7233 0.2102 0.028 Uiso 1 1 calc R . .
H16D H 0.8892 -0.6713 0.2921 0.028 Uiso 1 1 calc R . .
C17 C 0.1517(7) 0.0409(5) 0.9535(7) 0.058(2) Uani 1 1 d DU . .
H17A H 0.0934 0.0429 0.9915 0.070 Uiso 1 1 calc R . .
H17B H 0.1211 0.0560 0.9034 0.070 Uiso 1 1 calc R . .
C18 C 0.1955(7) -0.0443(5) 0.9428(6) 0.0468(18) Uani 1 1 d DU . .
H18A H 0.2099 -0.0640 0.9945 0.056 Uiso 1 1 calc R . .
H18B H 0.1410 -0.0808 0.9152 0.056 Uiso 1 1 calc R . .
C19 C 0.2780(7) -0.0715(5) 0.8120(5) 0.0321(15) Uani 1 1 d U . .
H19A H 0.2258 -0.0334 0.7908 0.038 Uiso 1 1 calc R . .
H19B H 0.2478 -0.1274 0.8034 0.038 Uiso 1 1 calc R . .
C20 C 0.3851(6) -0.0676(5) 0.7685(5) 0.0259(14) Uani 1 1 d U . .
H20C H 0.4363 -0.1077 0.7874 0.031 Uiso 1 1 calc R . .
H20D H 0.3722 -0.0812 0.7120 0.031 Uiso 1 1 calc R . .
C21 C 0.3831(6) 0.0766(4) 0.7310(4) 0.0232(13) Uani 1 1 d U . .
H21A H 0.3039 0.0717 0.7301 0.028 Uiso 1 1 calc R . .
H21B H 0.4079 0.0631 0.6773 0.028 Uiso 1 1 calc R . .
C22 C 0.4161(6) 0.1648(4) 0.7595(4) 0.0196(13) Uani 1 1 d U . .
H22A H 0.4951 0.1704 0.7593 0.024 Uiso 1 1 calc R . .
H22B H 0.3846 0.2033 0.7245 0.024 Uiso 1 1 calc R . .
C23 C 0.4115(6) 0.2686(4) 0.8732(4) 0.0187(13) Uani 1 1 d U . .
H23A H 0.3777 0.3100 0.8424 0.022 Uiso 1 1 calc R . .
H23B H 0.4903 0.2741 0.8701 0.022 Uiso 1 1 calc R . .
C24 C 0.3784(6) 0.2833(4) 0.9584(4) 0.0198(13) Uani 1 1 d U . .
H24A H 0.4023 0.3384 0.9803 0.024 Uiso 1 1 calc R . .
H24B H 0.2994 0.2805 0.9614 0.024 Uiso 1 1 calc R . .
C25 C 0.6812(8) -0.1902(5) 0.4680(5) 0.0376(17) Uani 1 1 d U . .
H25A H 0.7045 -0.2333 0.5011 0.045 Uiso 1 1 calc R . .
H25B H 0.6381 -0.2163 0.4235 0.045 Uiso 1 1 calc R . .
C26 C 0.6132(8) -0.1278(5) 0.5150(5) 0.0388(17) Uani 1 1 d U . .
H26A H 0.5871 -0.0863 0.4810 0.047 Uiso 1 1 calc R . .
H26B H 0.5500 -0.1556 0.5343 0.047 Uiso 1 1 calc R . .
C27 C 0.6120(7) -0.0177(5) 0.6201(5) 0.0441(16) Uani 1 1 d DU . .
H27A H 0.5807 0.0139 0.5790 0.053 Uiso 1 1 calc R . .
H27B H 0.5522 -0.0406 0.6480 0.053 Uiso 1 1 calc R . .
C28 C 0.6781(8) 0.0391(6) 0.6768(6) 0.0540(17) Uani 1 1 d DU . .
H28A H 0.7032 0.0092 0.7211 0.065 Uiso 1 1 calc R . .
H28B H 0.6331 0.0853 0.6976 0.065 Uiso 1 1 calc R . .
C29 C 0.8410(10) 0.0956(7) 0.7094(6) 0.061(2) Uani 1 1 d U . .
H29A H 0.7946 0.1191 0.7513 0.073 Uiso 1 1 calc R . .
H29B H 0.8940 0.1378 0.6985 0.073 Uiso 1 1 calc R . .
C30 C 0.9026(11) 0.0174(7) 0.7375(7) 0.065(2) Uani 1 1 d U . .
H30A H 0.9562 0.0364 0.7785 0.078 Uiso 1 1 calc R . .
H30B H 0.8501 -0.0175 0.7612 0.078 Uiso 1 1 calc R . .
C31 C 0.9966(10) -0.1125(6) 0.6989(6) 0.069(2) Uani 1 1 d DU . .
H31A H 0.9453 -0.1364 0.7335 0.082 Uiso 1 1 calc R . .
H31B H 1.0657 -0.1041 0.7281 0.082 Uiso 1 1 calc R . .
C32 C 1.0134(9) -0.1739(7) 0.6263(6) 0.072(2) Uani 1 1 d DU . .
H32A H 1.0719 -0.1545 0.5949 0.086 Uiso 1 1 calc R . .
H32B H 1.0335 -0.2281 0.6429 0.086 Uiso 1 1 calc R . .


_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
Sb1 Se2 2.4678(8) . ?
Sb1 Se1 2.4689(9) . ?
Sb1 Se4 2.4748(8) . ?
Sb1 Se3 2.4936(8) . ?
Sb2 Se6 2.4548(9) . ?
Sb2 Se5 2.4752(9) . ?
Sb2 Se7 2.4771(8) . ?
Sb2 Se8 2.5004(8) . ?
Gd1 O1W 2.271(5) . ?
Gd1 O1W 2.343(4) 2_668 ?
Gd1 N3 2.545(6) . ?
Gd1 N4 2.559(7) . ?
Gd1 N1 2.561(6) . ?
Gd1 N5 2.570(6) . ?
Gd1 N2 2.592(7) . ?
Gd1 Se3 3.0544(8) . ?
Gd1 Gd1 3.7834(6) 2_668 ?
Gd2 O2W 2.272(4) . ?
Gd2 O2W 2.328(4) 2_745 ?
Gd2 N8 2.558(5) . ?
Gd2 N6 2.565(6) . ?
Gd2 N10 2.582(6) . ?
Gd2 N7 2.594(5) . ?
Gd2 N9 2.599(5) . ?
Gd2 Se8 3.0497(7) . ?
Gd2 Gd2 3.7669(6) 2_745 ?
Gd3 O3W 2.261(4) . ?
Gd3 O3W 2.300(4) 2_657 ?
Gd3 N15 2.567(6) . ?
Gd3 N14 2.584(5) . ?
Gd3 N13 2.588(6) . ?
Gd3 N12 2.603(6) . ?
Gd3 N11 2.610(6) . ?
Gd3 Cl1 2.7246(17) . ?
Gd3 Gd3 3.7291(6) 2_657 ?
Gd4 O4W 2.278(5) 2_756 ?
Gd4 O4W 2.303(5) . ?
Gd4 N20 2.555(8) . ?
Gd4 N19 2.578(8) . ?
Gd4 N18 2.583(7) . ?
Gd4 N16 2.581(7) . ?
Gd4 N17 2.609(7) . ?
Gd4 Cl2 2.724(2) . ?
Gd4 Gd4 3.7588(7) 2_756 ?
O1W Gd1 2.343(4) 2_668 ?
O1W H1WA 0.8500 . ?
O2W Gd2 2.328(4) 2_745 ?
O2W H2WA 0.8499 . ?
O3W Gd3 2.300(4) 2_657 ?
O3W H3WA 0.8500 . ?
O4W Gd4 2.278(5) 2_756 ?
O4W H4WA 0.8500 . ?
N1 C1 1.469(11) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.480(12) . ?
N2 C3 1.491(12) . ?
N2 H2C 0.9100 . ?
N3 C4 1.463(11) . ?
N3 C5 1.475(11) . ?
N3 H3C 0.9100 . ?
N4 C6 1.485(11) . ?
N4 C7 1.484(8) . ?
N4 H4C 0.9100 . ?
N5 C8 1.449(8) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C9 1.490(9) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C11 1.471(9) . ?
N7 C10 1.478(9) . ?
N7 H7C 0.9100 . ?
N8 C13 1.479(9) . ?
N8 C12 1.479(9) . ?
N8 H8C 0.9100 . ?
N9 C14 1.456(9) . ?
N9 C15 1.472(9) . ?
N9 H9C 0.9100 . ?
N10 C16 1.482(9) . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N11 C17 1.478(8) . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N12 C18 1.452(8) . ?
N12 C19 1.480(10) . ?
N12 H12C 0.9100 . ?
N13 C21 1.471(9) . ?
N13 C20 1.480(9) . ?
N13 H13C 0.9100 . ?
N14 C22 1.464(8) . ?
N14 C23 1.476(8) . ?
N14 H14C 0.9100 . ?
N15 C24 1.476(9) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C25 1.471(11) . ?
N16 H16A 0.9000 . ?
N16 H16B 0.9000 . ?
N17 C27 1.459(8) . ?
N17 C26 1.483(11) . ?
N17 H17C 0.9100 . ?
N18 C29 1.481(13) . ?
N18 C28 1.481(8) . ?
N18 H18C 0.9100 . ?
N19 C30 1.370(15) . ?
N19 C31 1.487(8) . ?
N19 H19C 0.9100 . ?
N20 C32 1.432(9) . ?
N20 H20A 0.9000 . ?
N20 H20B 0.9000 . ?
C1 C2 1.445(13) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.447(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.516(12) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.493(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.510(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C12 1.500(10) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.503(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.507(10) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C17 C18 1.470(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.521(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C21 C22 1.507(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.504(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.490(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.484(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.572(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.522(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 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 Sb1 Se1 112.69(3) . . ?
Se2 Sb1 Se4 109.55(3) . . ?
Se1 Sb1 Se4 109.45(3) . . ?
Se2 Sb1 Se3 105.13(3) . . ?
Se1 Sb1 Se3 109.39(3) . . ?
Se4 Sb1 Se3 110.56(3) . . ?
Se6 Sb2 Se5 110.07(3) . . ?
Se6 Sb2 Se7 110.34(3) . . ?
Se5 Sb2 Se7 111.09(3) . . ?
Se6 Sb2 Se8 109.40(3) . . ?
Se5 Sb2 Se8 109.99(3) . . ?
Se7 Sb2 Se8 105.85(3) . . ?
O1W Gd1 O1W 69.86(19) . 2_668 ?
O1W Gd1 N3 80.70(19) . . ?
O1W Gd1 N3 78.76(19) 2_668 . ?
O1W Gd1 N4 136.93(17) . . ?
O1W Gd1 N4 74.35(19) 2_668 . ?
N3 Gd1 N4 69.4(2) . . ?
O1W Gd1 N1 78.28(18) . . ?
O1W Gd1 N1 134.18(18) 2_668 . ?
N3 Gd1 N1 128.0(2) . . ?
N4 Gd1 N1 144.7(2) . . ?
O1W Gd1 N5 155.52(18) . . ?
O1W Gd1 N5 132.1(2) 2_668 . ?
N3 Gd1 N5 111.3(2) . . ?
N4 Gd1 N5 67.14(19) . . ?
N1 Gd1 N5 77.6(2) . . ?
O1W Gd1 N2 89.9(2) . . ?
O1W Gd1 N2 141.7(2) 2_668 . ?
N3 Gd1 N2 65.7(2) . . ?
N4 Gd1 N2 104.3(2) . . ?
N1 Gd1 N2 67.2(2) . . ?
N5 Gd1 N2 76.9(3) . . ?
O1W Gd1 Se3 103.51(12) . . ?
O1W Gd1 Se3 74.59(11) 2_668 . ?
N3 Gd1 Se3 149.41(17) . . ?
N4 Gd1 Se3 88.99(18) . . ?
N1 Gd1 Se3 82.12(14) . . ?
N5 Gd1 Se3 77.35(17) . . ?
N2 Gd1 Se3 143.35(17) . . ?
O1W Gd1 Gd1 35.55(11) . 2_668 ?
O1W Gd1 Gd1 34.31(11) 2_668 2_668 ?
N3 Gd1 Gd1 77.42(15) . 2_668 ?
N4 Gd1 Gd1 105.75(14) . 2_668 ?
N1 Gd1 Gd1 108.04(15) . 2_668 ?
N5 Gd1 Gd1 164.14(17) . 2_668 ?
N2 Gd1 Gd1 119.00(19) . 2_668 ?
Se3 Gd1 Gd1 88.608(18) . 2_668 ?
O2W Gd2 O2W 70.04(18) . 2_745 ?
O2W Gd2 N8 87.56(17) . . ?
O2W Gd2 N8 78.56(17) 2_745 . ?
O2W Gd2 N6 78.55(17) . . ?
O2W Gd2 N6 134.94(16) 2_745 . ?
N8 Gd2 N6 132.30(18) . . ?
O2W Gd2 N10 151.58(17) . . ?
O2W Gd2 N10 135.04(17) 2_745 . ?
N8 Gd2 N10 108.36(18) . . ?
N6 Gd2 N10 73.33(18) . . ?
O2W Gd2 N7 85.68(17) . . ?
O2W Gd2 N7 138.56(16) 2_745 . ?
N8 Gd2 N7 66.99(18) . . ?
N6 Gd2 N7 66.63(18) . . ?
N10 Gd2 N7 79.57(19) . . ?
O2W Gd2 N9 141.47(16) . . ?
O2W Gd2 N9 76.42(16) 2_745 . ?
N8 Gd2 N9 67.34(17) . . ?
N6 Gd2 N9 139.95(17) . . ?
N10 Gd2 N9 66.82(18) . . ?
N7 Gd2 N9 108.64(17) . . ?
O2W Gd2 Se8 99.74(11) . . ?
O2W Gd2 Se8 74.11(11) 2_745 . ?
N8 Gd2 Se8 147.13(13) . . ?
N6 Gd2 Se8 80.52(13) . . ?
N10 Gd2 Se8 79.81(14) . . ?
N7 Gd2 Se8 145.02(13) . . ?
N9 Gd2 Se8 88.53(12) . . ?
O2W Gd2 Gd2 35.51(11) . 2_745 ?
O2W Gd2 Gd2 34.53(11) 2_745 2_745 ?
N8 Gd2 Gd2 81.47(13) . 2_745 ?
N6 Gd2 Gd2 108.47(13) . 2_745 ?
N10 Gd2 Gd2 165.39(14) . 2_745 ?
N7 Gd2 Gd2 114.70(13) . 2_745 ?
N9 Gd2 Gd2 109.07(12) . 2_745 ?
Se8 Gd2 Gd2 86.151(18) . 2_745 ?
O3W Gd3 O3W 70.30(18) . 2_657 ?
O3W Gd3 N15 77.03(17) . . ?
O3W Gd3 N15 138.70(17) 2_657 . ?
O3W Gd3 N14 143.51(16) . . ?
O3W Gd3 N14 144.05(16) 2_657 . ?
N15 Gd3 N14 67.00(17) . . ?
O3W Gd3 N13 149.68(17) . . ?
O3W Gd3 N13 80.40(17) 2_657 . ?
N15 Gd3 N13 132.68(18) . . ?
N14 Gd3 N13 66.81(17) . . ?
O3W Gd3 N12 97.0(2) . . ?
O3W Gd3 N12 74.3(2) 2_657 . ?
N15 Gd3 N12 135.5(2) . . ?
N14 Gd3 N12 104.1(2) . . ?
N13 Gd3 N12 66.8(2) . . ?
O3W Gd3 N11 82.34(19) . . ?
O3W Gd3 N11 126.92(19) 2_657 . ?
N15 Gd3 N11 70.71(19) . . ?
N14 Gd3 N11 80.29(19) . . ?
N13 Gd3 N11 110.6(2) . . ?
N12 Gd3 N11 64.81(19) . . ?
O3W Gd3 Cl1 100.92(13) . . ?
O3W Gd3 Cl1 82.32(13) 2_657 . ?
N15 Gd3 Cl1 79.74(15) . . ?
N14 Gd3 Cl1 79.14(13) . . ?
N13 Gd3 Cl1 82.19(14) . . ?
N12 Gd3 Cl1 143.58(14) . . ?
N11 Gd3 Cl1 148.80(14) . . ?
O3W Gd3 Gd3 35.50(11) . 2_657 ?
O3W Gd3 Gd3 34.80(11) 2_657 2_657 ?
N15 Gd3 Gd3 109.10(13) . 2_657 ?
N14 Gd3 Gd3 170.64(13) . 2_657 ?
N13 Gd3 Gd3 114.86(13) . 2_657 ?
N12 Gd3 Gd3 84.67(16) . 2_657 ?
N11 Gd3 Gd3 106.84(15) . 2_657 ?
Cl1 Gd3 Gd3 91.86(4) . 2_657 ?
O4W Gd4 O4W 69.7(2) 2_756 . ?
O4W Gd4 N20 78.9(2) 2_756 . ?
O4W Gd4 N20 123.5(2) . . ?
O4W Gd4 N19 103.2(3) 2_756 . ?
O4W Gd4 N19 75.5(2) . . ?
N20 Gd4 N19 67.4(3) . . ?
O4W Gd4 N18 149.4(2) 2_756 . ?
O4W Gd4 N18 79.67(19) . . ?
N20 Gd4 N18 119.8(3) . . ?
N19 Gd4 N18 67.6(3) . . ?
O4W Gd4 N16 78.5(2) 2_756 . ?
O4W Gd4 N16 140.3(2) . . ?
N20 Gd4 N16 70.4(3) . . ?
N19 Gd4 N16 136.5(2) . . ?
N18 Gd4 N16 128.9(2) . . ?
O4W Gd4 N17 143.74(19) 2_756 . ?
O4W Gd4 N17 146.30(18) . . ?
N20 Gd4 N17 78.7(3) . . ?
N19 Gd4 N17 94.0(3) . . ?
N18 Gd4 N17 66.8(2) . . ?
N16 Gd4 N17 67.2(2) . . ?
O4W Gd4 Cl2 99.32(15) 2_756 . ?
O4W Gd4 Cl2 85.73(15) . . ?
N20 Gd4 Cl2 146.5(2) . . ?
N19 Gd4 Cl2 143.2(2) . . ?
N18 Gd4 Cl2 78.1(2) . . ?
N16 Gd4 Cl2 76.38(19) . . ?
N17 Gd4 Cl2 84.30(18) . . ?
O4W Gd4 Gd4 35.09(13) 2_756 2_756 ?
O4W Gd4 Gd4 34.65(12) . 2_756 ?
N20 Gd4 Gd4 102.8(2) . 2_756 ?
N19 Gd4 Gd4 89.1(2) . 2_756 ?
N18 Gd4 Gd4 114.31(16) . 2_756 ?
N16 Gd4 Gd4 110.54(15) . 2_756 ?
N17 Gd4 Gd4 176.83(17) . 2_756 ?
Cl2 Gd4 Gd4 93.01(6) . 2_756 ?
Sb1 Se3 Gd1 117.99(3) . . ?
Sb2 Se8 Gd2 122.08(3) . . ?
Gd1 O1W Gd1 110.14(18) . 2_668 ?
Gd1 O1W H1WA 109.3 . . ?
Gd1 O1W H1WA 102.8 2_668 . ?
Gd2 O2W Gd2 109.96(18) . 2_745 ?
Gd2 O2W H2WA 109.3 . . ?
Gd2 O2W H2WA 101.8 2_745 . ?
Gd3 O3W Gd3 109.70(18) . 2_657 ?
Gd3 O3W H3WA 109.2 . . ?
Gd3 O3W H3WA 94.5 2_657 . ?
Gd4 O4W Gd4 110.3(2) 2_756 . ?
Gd4 O4W H4WA 73.1 2_756 . ?
Gd4 O4W H4WA 109.1 . . ?
C1 N1 Gd1 113.9(5) . . ?
C1 N1 H1A 108.8 . . ?
Gd1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
Gd1 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
C2 N2 C3 103.0(8) . . ?
C2 N2 Gd1 113.6(6) . . ?
C3 N2 Gd1 109.4(5) . . ?
C2 N2 H2C 110.2 . . ?
C3 N2 H2C 110.2 . . ?
Gd1 N2 H2C 110.2 . . ?
C4 N3 C5 112.1(7) . . ?
C4 N3 Gd1 116.9(5) . . ?
C5 N3 Gd1 110.8(5) . . ?
C4 N3 H3C 105.3 . . ?
C5 N3 H3C 105.3 . . ?
Gd1 N3 H3C 105.3 . . ?
C6 N4 C7 117.4(7) . . ?
C6 N4 Gd1 111.4(5) . . ?
C7 N4 Gd1 111.2(5) . . ?
C6 N4 H4C 105.2 . . ?
C7 N4 H4C 105.2 . . ?
Gd1 N4 H4C 105.2 . . ?
C8 N5 Gd1 114.9(5) . . ?
C8 N5 H5A 108.5 . . ?
Gd1 N5 H5A 108.5 . . ?
C8 N5 H5B 108.5 . . ?
Gd1 N5 H5B 108.5 . . ?
H5A N5 H5B 107.5 . . ?
C9 N6 Gd2 115.3(4) . . ?
C9 N6 H6A 108.4 . . ?
Gd2 N6 H6A 108.4 . . ?
C9 N6 H6B 108.4 . . ?
Gd2 N6 H6B 108.4 . . ?
H6A N6 H6B 107.5 . . ?
C11 N7 C10 112.3(5) . . ?
C11 N7 Gd2 110.0(4) . . ?
C10 N7 Gd2 113.7(4) . . ?
C11 N7 H7C 106.8 . . ?
C10 N7 H7C 106.8 . . ?
Gd2 N7 H7C 106.8 . . ?
C13 N8 C12 111.9(5) . . ?
C13 N8 Gd2 113.1(4) . . ?
C12 N8 Gd2 115.6(4) . . ?
C13 N8 H8C 105.0 . . ?
C12 N8 H8C 105.0 . . ?
Gd2 N8 H8C 105.0 . . ?
C14 N9 C15 113.5(5) . . ?
C14 N9 Gd2 111.9(4) . . ?
C15 N9 Gd2 111.7(4) . . ?
C14 N9 H9C 106.4 . . ?
C15 N9 H9C 106.4 . . ?
Gd2 N9 H9C 106.4 . . ?
C16 N10 Gd2 115.7(4) . . ?
C16 N10 H10A 108.4 . . ?
Gd2 N10 H10A 108.4 . . ?
C16 N10 H10B 108.4 . . ?
Gd2 N10 H10B 108.4 . . ?
H10A N10 H10B 107.4 . . ?
C17 N11 Gd3 117.1(5) . . ?
C17 N11 H11A 108.0 . . ?
Gd3 N11 H11A 108.0 . . ?
C17 N11 H11B 108.0 . . ?
Gd3 N11 H11B 108.0 . . ?
H11A N11 H11B 107.3 . . ?
C18 N12 C19 113.9(7) . . ?
C18 N12 Gd3 116.1(5) . . ?
C19 N12 Gd3 114.1(5) . . ?
C18 N12 H12C 103.5 . . ?
C19 N12 H12C 103.5 . . ?
Gd3 N12 H12C 103.5 . . ?
C21 N13 C20 113.1(6) . . ?
C21 N13 Gd3 114.0(4) . . ?
C20 N13 Gd3 113.0(4) . . ?
C21 N13 H13C 105.2 . . ?
C20 N13 H13C 105.2 . . ?
Gd3 N13 H13C 105.2 . . ?
C22 N14 C23 111.5(5) . . ?
C22 N14 Gd3 111.6(4) . . ?
C23 N14 Gd3 111.6(4) . . ?
C22 N14 H14C 107.3 . . ?
C23 N14 H14C 107.3 . . ?
Gd3 N14 H14C 107.3 . . ?
C24 N15 Gd3 115.1(4) . . ?
C24 N15 H15A 108.5 . . ?
Gd3 N15 H15A 108.5 . . ?
C24 N15 H15B 108.5 . . ?
Gd3 N15 H15B 108.5 . . ?
H15A N15 H15B 107.5 . . ?
C25 N16 Gd4 114.5(5) . . ?
C25 N16 H16A 108.6 . . ?
Gd4 N16 H16A 108.6 . . ?
C25 N16 H16B 108.6 . . ?
Gd4 N16 H16B 108.6 . . ?
H16A N16 H16B 107.6 . . ?
C27 N17 C26 108.8(7) . . ?
C27 N17 Gd4 112.5(5) . . ?
C26 N17 Gd4 110.7(5) . . ?
C27 N17 H17C 108.2 . . ?
C26 N17 H17C 108.2 . . ?
Gd4 N17 H17C 108.2 . . ?
C29 N18 C28 97.3(7) . . ?
C29 N18 Gd4 113.4(7) . . ?
C28 N18 Gd4 114.6(5) . . ?
C29 N18 H18C 110.3 . . ?
C28 N18 H18C 110.3 . . ?
Gd4 N18 H18C 110.3 . . ?
C30 N19 C31 116.7(9) . . ?
C30 N19 Gd4 116.6(7) . . ?
C31 N19 Gd4 112.8(6) . . ?
C30 N19 H19C 102.6 . . ?
C31 N19 H19C 102.6 . . ?
Gd4 N19 H19C 102.6 . . ?
C32 N20 Gd4 108.1(7) . . ?
C32 N20 H20A 110.1 . . ?
Gd4 N20 H20A 110.1 . . ?
C32 N20 H20B 110.1 . . ?
Gd4 N20 H20B 110.1 . . ?
H20A N20 H20B 108.4 . . ?
C2 C1 N1 116.0(8) . . ?
C2 C1 H1C 108.3 . . ?
N1 C1 H1C 108.3 . . ?
C2 C1 H1D 108.3 . . ?
N1 C1 H1D 108.3 . . ?
H1C C1 H1D 107.4 . . ?
C1 C2 N2 110.7(8) . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 N2 109.0(8) . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 N3 109.3(7) . . ?
C3 C4 H4A 109.8 . . ?
N3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
N3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 110.6(7) . . ?
N3 C5 H5C 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N3 C5 H5D 109.5 . . ?
C6 C5 H5D 109.5 . . ?
H5C C5 H5D 108.1 . . ?
N4 C6 C5 109.9(7) . . ?
N4 C6 H6C 109.7 . . ?
C5 C6 H6C 109.7 . . ?
N4 C6 H6D 109.7 . . ?
C5 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
C8 C7 N4 110.0(7) . . ?
C8 C7 H7A 109.7 . . ?
N4 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N4 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 N5 109.9(7) . . ?
C7 C8 H8A 109.7 . . ?
N5 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
N5 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N6 C9 C10 109.8(5) . . ?
N6 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N6 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N7 C10 C9 109.4(6) . . ?
N7 C10 H10C 109.8 . . ?
C9 C10 H10C 109.8 . . ?
N7 C10 H10D 109.8 . . ?
C9 C10 H10D 109.8 . . ?
H10C C10 H10D 108.2 . . ?
N7 C11 C12 110.0(6) . . ?
N7 C11 H11C 109.7 . . ?
C12 C11 H11C 109.7 . . ?
N7 C11 H11D 109.7 . . ?
C12 C11 H11D 109.7 . . ?
H11C C11 H11D 108.2 . . ?
N8 C12 C11 109.2(6) . . ?
N8 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N8 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N8 C13 C14 110.0(6) . . ?
N8 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N8 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N9 C14 C13 109.5(6) . . ?
N9 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N9 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N9 C15 C16 110.5(6) . . ?
N9 C15 H15C 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N9 C15 H15D 109.5 . . ?
C16 C15 H15D 109.5 . . ?
H15C C15 H15D 108.1 . . ?
N10 C16 C15 110.5(6) . . ?
N10 C16 H16C 109.6 . . ?
C15 C16 H16C 109.6 . . ?
N10 C16 H16D 109.6 . . ?
C15 C16 H16D 109.6 . . ?
H16C C16 H16D 108.1 . . ?
C18 C17 N11 111.2(8) . . ?
C18 C17 H17A 109.4 . . ?
N11 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N11 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N12 C18 C17 112.4(8) . . ?
N12 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N12 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N12 C19 C20 110.7(6) . . ?
N12 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N12 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N13 C20 C19 108.7(6) . . ?
N13 C20 H20C 110.0 . . ?
C19 C20 H20C 110.0 . . ?
N13 C20 H20D 110.0 . . ?
C19 C20 H20D 110.0 . . ?
H20C C20 H20D 108.3 . . ?
N13 C21 C22 110.4(6) . . ?
N13 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N13 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N14 C22 C21 108.8(6) . . ?
N14 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N14 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N14 C23 C24 109.9(6) . . ?
N14 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N14 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N15 C24 C23 109.5(6) . . ?
N15 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
N15 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N16 C25 C26 110.2(7) . . ?
N16 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N16 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N17 C26 C25 111.1(8) . . ?
N17 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N17 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 N17 112.2(8) . . ?
C28 C27 H27A 109.2 . . ?
N17 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N17 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 N18 110.4(7) . . ?
C27 C28 H28A 109.6 . . ?
N18 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
N18 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N18 C29 C30 110.5(8) . . ?
N18 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N18 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N19 C30 C29 114.8(9) . . ?
N19 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
N19 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
N19 C31 C32 113.2(8) . . ?
N19 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N19 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
N20 C32 C31 108.8(9) . . ?
N20 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
N20 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.902
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.180
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IId
_database_code_depnum_ccdc_archive 'CCDC 1042335'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 H48 N10 O2 Sb2 Se8 Tb2, C16 H48 Cl2 N10 O2 Tb2 '
_chemical_formula_sum            'C32 H96 Cl2 N20 O4 Sb2 Se8 Tb4'
_chemical_formula_weight         2407.11

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2010(5)
_cell_length_b                   16.0912(8)
_cell_length_c                   16.9143(8)
_cell_angle_alpha                95.2720(10)
_cell_angle_beta                 91.6610(10)
_cell_angle_gamma                90.1050(10)
_cell_volume                     3305.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    9.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1978
_exptl_absorpt_correction_T_max  0.3200
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46095
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11713
_reflns_number_gt                9295
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0349P)²+29.3996P] where P=(Fo²+2Fc²)/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         11713
_refine_ls_number_parameters     649
_refine_ls_number_restraints     928
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_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
Tb4 Tb 0.43563(3) 0.07202(2) 0.93287(2) 0.01353(9) Uani 1 1 d . . .
Tb3 Tb 0.13239(3) 0.03616(3) 0.46206(2) 0.02007(10) Uani 1 1 d . . .
Sb1 Sb 0.07363(5) 0.31730(3) 0.71866(3) 0.01911(13) Uani 1 1 d . . .
Sb2 Sb 0.40202(5) 0.29677(3) 1.22470(3) 0.01757(13) Uani 1 1 d . . .
Tb1 Tb 0.37635(3) 0.51455(2) 1.43365(2) 0.01294(9) Uani 1 1 d . . .
Tb2 Tb 0.08078(3) 0.55004(2) 0.92437(2) 0.01349(9) Uani 1 1 d . . .
Se1 Se 0.30914(7) 0.40497(6) 1.15256(5) 0.0238(2) Uani 1 1 d . . .
Se2 Se 0.39181(8) 0.33115(5) 1.37116(5) 0.0237(2) Uani 1 1 d . . .
Se3 Se 0.30425(8) 0.16251(6) 1.19705(6) 0.0267(2) Uani 1 1 d . . .
Se4 Se 0.59578(7) 0.28834(6) 1.18723(6) 0.0296(2) Uani 1 1 d . . .
Se5 Se 0.10071(8) 0.19342(6) 0.79143(6) 0.0301(2) Uani 1 1 d . . .
Se6 Se 0.25324(8) 0.37500(6) 0.68643(6) 0.0311(2) Uani 1 1 d . . .
Se7 Se -0.03124(7) 0.42458(5) 0.80166(5) 0.02142(19) Uani 1 1 d . . .
Se8 Se -0.04092(8) 0.28215(6) 0.59705(5) 0.0264(2) Uani 1 1 d . . .
Cl2 Cl 0.63474(17) 0.13102(13) 0.89581(14) 0.0257(5) Uani 1 1 d . . .
Cl1 Cl 0.2522(3) -0.05380(16) 0.56130(17) 0.0540(9) Uani 1 1 d . . .
O2W O 0.0923(4) 0.4726(3) 1.0292(3) 0.0158(12) Uani 1 1 d . . .
H2WA H 0.1229 0.5014 1.0683 0.024 Uiso 1 1 d R . .
O1W O 0.5522(4) 0.5532(3) 1.4611(3) 0.0157(12) Uani 1 1 d . . .
H1WA H 0.5544 0.6043 1.4790 0.024 Uiso 1 1 d R . .
O4W O 0.4675(5) 0.0487(3) 1.0603(3) 0.0184(12) Uani 1 1 d . . .
H4WA H 0.4094 0.0297 1.0787 0.028 Uiso 1 1 d R . .
O3W O 0.0092(5) -0.0710(4) 0.4579(4) 0.0247(14) Uani 1 1 d . . .
H3WA H -0.0450 -0.0605 0.4278 0.037 Uiso 1 1 d R . .
N1 N 0.2036(6) 0.4922(6) 1.3467(5) 0.0316(15) Uani 1 1 d U . .
H1A H 0.1952 0.5361 1.3177 0.038 Uiso 1 1 calc R . .
H1B H 0.2125 0.4465 1.3127 0.038 Uiso 1 1 calc R . .
N2 N 0.2123(6) 0.4757(6) 1.5119(5) 0.0330(15) Uani 1 1 d U . .
H2C H 0.2367 0.4362 1.5433 0.040 Uiso 1 1 calc R . .
N3 N 0.3465(6) 0.6227(5) 1.5493(5) 0.0310(15) Uani 1 1 d U . .
H3C H 0.4133 0.6298 1.5742 0.037 Uiso 1 1 calc R . .
N4 N 0.3352(8) 0.6619(5) 1.3923(5) 0.0395(16) Uani 1 1 d U . .
H4C H 0.2620 0.6663 1.3815 0.047 Uiso 1 1 calc R . .
N5 N 0.4429(6) 0.5354(5) 1.2963(4) 0.0262(15) Uani 1 1 d U . .
H5A H 0.5166 0.5333 1.2975 0.031 Uiso 1 1 calc R . .
H5B H 0.4182 0.4926 1.2624 0.031 Uiso 1 1 calc R . .
N6 N 0.2426(6) 0.4565(4) 0.8877(4) 0.0219(14) Uani 1 1 d U . .
H6A H 0.2410 0.4125 0.9169 0.026 Uiso 1 1 calc R . .
H6B H 0.2340 0.4366 0.8363 0.026 Uiso 1 1 calc R . .
N7 N 0.2669(6) 0.6125(4) 0.9762(4) 0.0211(13) Uani 1 1 d U . .
H7C H 0.2860 0.6501 0.9419 0.025 Uiso 1 1 calc R . .
N8 N 0.0602(6) 0.6773(4) 1.0243(4) 0.0228(14) Uani 1 1 d U . .
H8C H 0.0359 0.6569 1.0691 0.027 Uiso 1 1 calc R . .
N9 N -0.0371(6) 0.6651(4) 0.8671(4) 0.0203(13) Uani 1 1 d U . .
H9C H -0.1086 0.6506 0.8719 0.024 Uiso 1 1 calc R . .
N10 N 0.1557(6) 0.5968(5) 0.7952(4) 0.0234(13) Uani 1 1 d U . .
H10A H 0.2273 0.6093 0.8035 0.028 Uiso 1 1 calc R . .
H10B H 0.1508 0.5535 0.7577 0.028 Uiso 1 1 calc R . .
N11 N 0.0863(8) 0.1802(6) 0.4213(6) 0.0599(19) Uani 1 1 d DU . .
H11A H 0.0788 0.2161 0.4648 0.072 Uiso 1 1 calc R . .
H11B H 0.1409 0.1988 0.3928 0.072 Uiso 1 1 calc R . .
N12 N 0.0432(9) 0.0337(6) 0.3232(6) 0.0622(18) Uani 1 1 d DU . .
H12C H -0.0204 0.0052 0.3280 0.075 Uiso 1 1 calc R . .
N13 N 0.2222(7) -0.0716(6) 0.3632(5) 0.0558(19) Uani 1 1 d DU . .
H13C H 0.2395 -0.1182 0.3874 0.067 Uiso 1 1 calc R . .
N14 N 0.3220(7) 0.0858(5) 0.4163(5) 0.0435(16) Uani 1 1 d DU . .
H14C H 0.3100 0.1238 0.3804 0.052 Uiso 1 1 calc R . .
N15 N 0.2224(7) 0.1466(5) 0.5624(5) 0.0425(18) Uani 1 1 d DU . .
H15A H 0.1719 0.1854 0.5766 0.051 Uiso 1 1 calc R . .
H15B H 0.2425 0.1219 0.6062 0.051 Uiso 1 1 calc R . .
N16 N 0.2401(6) 0.1041(5) 0.9840(5) 0.0325(15) Uani 1 1 d U . .
H16A H 0.2458 0.1376 1.0295 0.039 Uiso 1 1 calc R . .
H16B H 0.2030 0.1321 0.9481 0.039 Uiso 1 1 calc R . .
N17 N 0.2933(7) -0.0469(5) 0.8988(5) 0.0373(16) Uani 1 1 d U . .
H17C H 0.3256 -0.0921 0.9179 0.045 Uiso 1 1 calc R . .
N18 N 0.4317(6) 0.0173(4) 0.7848(4) 0.0241(14) Uani 1 1 d U . .
H18C H 0.5034 0.0124 0.7717 0.029 Uiso 1 1 calc R . .
N19 N 0.3788(6) 0.1841(4) 0.8409(4) 0.0177(13) Uani 1 1 d U . .
H19C H 0.3042 0.1839 0.8378 0.021 Uiso 1 1 calc R . .
N20 N 0.4332(6) 0.2180(4) 1.0044(4) 0.0224(14) Uani 1 1 d U . .
H20A H 0.3976 0.2158 1.0501 0.027 Uiso 1 1 calc R . .
H20B H 0.5028 0.2336 1.0173 0.027 Uiso 1 1 calc R . .
C1 C 0.1038(8) 0.4821(7) 1.3902(6) 0.039(2) Uani 1 1 d U . .
H1C H 0.0490 0.4533 1.3550 0.047 Uiso 1 1 calc R . .
H1D H 0.0752 0.5367 1.4078 0.047 Uiso 1 1 calc R . .
C2 C 0.1236(8) 0.4347(7) 1.4594(6) 0.040(2) Uani 1 1 d U . .
H2A H 0.1449 0.3781 1.4417 0.048 Uiso 1 1 calc R . .
H2B H 0.0568 0.4321 1.4888 0.048 Uiso 1 1 calc R . .
C3 C 0.1762(8) 0.5465(7) 1.5666(6) 0.0366(17) Uani 1 1 d U . .
H3A H 0.1282 0.5264 1.6055 0.044 Uiso 1 1 calc R . .
H3B H 0.1355 0.5857 1.5370 0.044 Uiso 1 1 calc R . .
C4 C 0.2752(8) 0.5899(7) 1.6086(6) 0.0377(19) Uani 1 1 d U . .
H4A H 0.2513 0.6353 1.6457 0.045 Uiso 1 1 calc R . .
H4B H 0.3159 0.5507 1.6383 0.045 Uiso 1 1 calc R . .
C5 C 0.3138(9) 0.7058(7) 1.5307(7) 0.0410(19) Uani 1 1 d U . .
H5C H 0.3353 0.7466 1.5743 0.049 Uiso 1 1 calc R . .
H5D H 0.2348 0.7081 1.5232 0.049 Uiso 1 1 calc R . .
C6 C 0.3678(9) 0.7254(7) 1.4571(7) 0.0425(19) Uani 1 1 d U . .
H6C H 0.3458 0.7803 1.4435 0.051 Uiso 1 1 calc R . .
H6D H 0.4468 0.7254 1.4653 0.051 Uiso 1 1 calc R . .
C7 C 0.3970(11) 0.6827(8) 1.3222(7) 0.053(2) Uani 1 1 d U . .
H7A H 0.3596 0.7274 1.2978 0.064 Uiso 1 1 calc R . .
H7B H 0.4694 0.7029 1.3400 0.064 Uiso 1 1 calc R . .
C8 C 0.4084(10) 0.6145(7) 1.2648(7) 0.045(2) Uani 1 1 d U . .
H8A H 0.4617 0.6292 1.2269 0.054 Uiso 1 1 calc R . .
H8B H 0.3387 0.6052 1.2362 0.054 Uiso 1 1 calc R . .
C9 C 0.3522(7) 0.4965(5) 0.8991(5) 0.0217(15) Uani 1 1 d U . .
H9A H 0.3659 0.5300 0.8555 0.026 Uiso 1 1 calc R . .
H9B H 0.4085 0.4541 0.8999 0.026 Uiso 1 1 calc R . .
C10 C 0.3557(7) 0.5506(5) 0.9757(5) 0.0231(16) Uani 1 1 d U . .
H10C H 0.3476 0.5164 1.0195 0.028 Uiso 1 1 calc R . .
H10D H 0.4260 0.5790 0.9826 0.028 Uiso 1 1 calc R . .
C11 C 0.2544(7) 0.6598(6) 1.0538(5) 0.0254(16) Uani 1 1 d U . .
H11C H 0.3225 0.6884 1.0700 0.031 Uiso 1 1 calc R . .
H11D H 0.2378 0.6218 1.0931 0.031 Uiso 1 1 calc R . .
C12 C 0.1635(7) 0.7225(6) 1.0490(6) 0.0259(16) Uani 1 1 d U . .
H12A H 0.1552 0.7536 1.1004 0.031 Uiso 1 1 calc R . .
H12B H 0.1807 0.7617 1.0108 0.031 Uiso 1 1 calc R . .
C13 C -0.0263(8) 0.7346(6) 1.0004(5) 0.0254(16) Uani 1 1 d U . .
H13A H -0.0179 0.7880 1.0315 0.030 Uiso 1 1 calc R . .
H13B H -0.0976 0.7119 1.0109 0.030 Uiso 1 1 calc R . .
C14 C -0.0202(7) 0.7467(5) 0.9139(5) 0.0240(15) Uani 1 1 d U . .
H14A H -0.0761 0.7857 0.8992 0.029 Uiso 1 1 calc R . .
H14B H 0.0509 0.7695 0.9030 0.029 Uiso 1 1 calc R . .
C15 C -0.0193(7) 0.6693(6) 0.7814(5) 0.0252(16) Uani 1 1 d U . .
H15C H -0.0534 0.7193 0.7644 0.030 Uiso 1 1 calc R . .
H15D H -0.0540 0.6215 0.7516 0.030 Uiso 1 1 calc R . .
C16 C 0.0998(7) 0.6702(6) 0.7638(6) 0.0256(17) Uani 1 1 d U . .
H16C H 0.1331 0.7215 0.7882 0.031 Uiso 1 1 calc R . .
H16D H 0.1087 0.6684 0.7069 0.031 Uiso 1 1 calc R . .
C17 C -0.0139(10) 0.1757(8) 0.3747(7) 0.073(3) Uani 1 1 d DU . .
H17A H -0.0331 0.2304 0.3589 0.088 Uiso 1 1 calc R . .
H17B H -0.0732 0.1559 0.4051 0.088 Uiso 1 1 calc R . .
C18 C 0.0051(11) 0.1155(7) 0.3021(7) 0.068(2) Uani 1 1 d DU . .
H18A H -0.0628 0.1083 0.2709 0.082 Uiso 1 1 calc R . .
H18B H 0.0591 0.1391 0.2695 0.082 Uiso 1 1 calc R . .
C19 C 0.0983(11) -0.0172(7) 0.2613(7) 0.069(2) Uani 1 1 d DU . .
H19A H 0.1529 0.0167 0.2385 0.082 Uiso 1 1 calc R . .
H19B H 0.0452 -0.0356 0.2196 0.082 Uiso 1 1 calc R . .
C20 C 0.1545(11) -0.0938(7) 0.2917(7) 0.066(2) Uani 1 1 d DU . .
H20C H 0.0991 -0.1340 0.3033 0.079 Uiso 1 1 calc R . .
H20D H 0.2001 -0.1200 0.2505 0.079 Uiso 1 1 calc R . .
C21 C 0.3187(10) -0.0416(8) 0.3241(7) 0.066(2) Uani 1 1 d DU . .
H21A H 0.2948 -0.0138 0.2781 0.079 Uiso 1 1 calc R . .
H21B H 0.3633 -0.0889 0.3057 0.079 Uiso 1 1 calc R . .
C22 C 0.3860(9) 0.0172(6) 0.3784(7) 0.054(2) Uani 1 1 d DU . .
H22A H 0.4204 -0.0133 0.4193 0.064 Uiso 1 1 calc R . .
H22B H 0.4438 0.0401 0.3486 0.064 Uiso 1 1 calc R . .
C23 C 0.3867(8) 0.1264(6) 0.4839(6) 0.043(2) Uani 1 1 d DU . .
H23A H 0.4489 0.1549 0.4642 0.051 Uiso 1 1 calc R . .
H23B H 0.4146 0.0842 0.5165 0.051 Uiso 1 1 calc R . .
C24 C 0.3187(8) 0.1889(6) 0.5346(6) 0.043(2) Uani 1 1 d DU . .
H24A H 0.3627 0.2128 0.5798 0.052 Uiso 1 1 calc R . .
H24B H 0.2953 0.2338 0.5036 0.052 Uiso 1 1 calc R . .
C32 C 0.3814(7) 0.2832(5) 0.9596(4) 0.0227(15) Uani 1 1 d DU . .
H32A H 0.4067 0.3380 0.9813 0.027 Uiso 1 1 calc R . .
H32B H 0.3023 0.2810 0.9637 0.027 Uiso 1 1 calc R . .
C29 C 0.3845(8) 0.0748(5) 0.7311(5) 0.0269(15) Uani 1 1 d DU . .
H29A H 0.3052 0.0691 0.7288 0.032 Uiso 1 1 calc R . .
H29B H 0.4112 0.0614 0.6780 0.032 Uiso 1 1 calc R . .
C30 C 0.4163(7) 0.1645(5) 0.7607(5) 0.0233(15) Uani 1 1 d DU . .
H30A H 0.4953 0.1710 0.7600 0.028 Uiso 1 1 calc R . .
H30B H 0.3835 0.2027 0.7258 0.028 Uiso 1 1 calc R . .
C31 C 0.4123(7) 0.2680(5) 0.8731(4) 0.0214(15) Uani 1 1 d DU . .
H31A H 0.3768 0.3089 0.8426 0.026 Uiso 1 1 calc R . .
H31B H 0.4910 0.2741 0.8690 0.026 Uiso 1 1 calc R . .
C27 C 0.2779(7) -0.0718(6) 0.8126(6) 0.0366(18) Uani 1 1 d DU . .
H27A H 0.2250 -0.0351 0.7901 0.044 Uiso 1 1 calc R . .
H27B H 0.2488 -0.1282 0.8051 0.044 Uiso 1 1 calc R . .
C28 C 0.3855(7) -0.0681(6) 0.7691(6) 0.0316(17) Uani 1 1 d DU . .
H28A H 0.4368 -0.1085 0.7877 0.038 Uiso 1 1 calc R . .
H28B H 0.3724 -0.0812 0.7125 0.038 Uiso 1 1 calc R . .
C26 C 0.1914(10) -0.0401(7) 0.9384(7) 0.053(2) Uani 1 1 d DU . .
H26A H 0.1812 -0.0901 0.9653 0.063 Uiso 1 1 calc R . .
H26B H 0.1328 -0.0386 0.8986 0.063 Uiso 1 1 calc R . .
C25 C 0.1802(11) 0.0337(7) 0.9974(8) 0.067(2) Uani 1 1 d DU . .
H25A H 0.1033 0.0488 0.9992 0.080 Uiso 1 1 calc R . .
H25B H 0.2018 0.0173 1.0493 0.080 Uiso 1 1 calc R . .


_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
Tb4 O4W 2.244(5) . ?
Tb4 O4W 2.286(5) 2_657 ?
Tb4 N20 2.542(7) . ?
Tb4 N19 2.571(7) . ?
Tb4 N18 2.577(7) . ?
Tb4 N17 2.596(8) . ?
Tb4 N16 2.598(8) . ?
Tb4 Cl2 2.718(2) . ?
Tb4 Tb4 3.7107(8) 2_657 ?
Tb3 O3W 2.265(6) 2_556 ?
Tb3 O3W 2.280(6) . ?
Tb3 N11 2.537(10) . ?
Tb3 N12 2.557(10) . ?
Tb3 N15 2.564(8) . ?
Tb3 N13 2.566(9) . ?
Tb3 N14 2.608(8) . ?
Tb3 Cl1 2.713(2) . ?
Tb3 Tb3 3.7336(8) 2_556 ?
Sb1 Se5 2.4549(11) . ?
Sb1 Se6 2.4732(11) . ?
Sb1 Se8 2.4741(10) . ?
Sb1 Se7 2.5011(10) . ?
Sb2 Se3 2.4661(10) . ?
Sb2 Se4 2.4661(11) . ?
Sb2 Se1 2.4743(10) . ?
Sb2 Se2 2.4949(10) . ?
Tb1 O1W 2.256(5) . ?
Tb1 O1W 2.321(5) 2_668 ?
Tb1 N3 2.530(8) . ?
Tb1 N5 2.534(7) . ?
Tb1 N2 2.539(8) . ?
Tb1 N1 2.541(8) . ?
Tb1 N4 2.579(9) . ?
Tb1 Se2 3.0500(10) . ?
Tb1 Tb1 3.7639(7) 2_668 ?
Tb2 O2W 2.259(5) . ?
Tb2 O2W 2.314(5) 2_567 ?
Tb2 N6 2.542(7) . ?
Tb2 N8 2.551(7) . ?
Tb2 N10 2.567(7) . ?
Tb2 N7 2.578(7) . ?
Tb2 N9 2.588(7) . ?
Tb2 Se7 3.0506(9) . ?
Tb2 Tb2 3.7500(8) 2_567 ?
O2W Tb2 2.314(5) 2_567 ?
O2W H2WA 0.8500 . ?
O1W Tb1 2.321(5) 2_668 ?
O1W H1WA 0.8501 . ?
O4W Tb4 2.286(5) 2_657 ?
O4W H4WA 0.8500 . ?
O3W Tb3 2.265(6) 2_556 ?
O3W H3WA 0.8499 . ?
N1 C1 1.457(12) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.476(13) . ?
N2 C2 1.493(12) . ?
N2 H2C 0.9100 . ?
N3 C5 1.456(13) . ?
N3 C4 1.479(13) . ?
N3 H3C 0.9100 . ?
N4 C6 1.475(14) . ?
N4 C7 1.487(14) . ?
N4 H4C 0.9100 . ?
N5 C8 1.482(13) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C9 1.483(11) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C11 1.467(11) . ?
N7 C10 1.474(11) . ?
N7 H7C 0.9100 . ?
N8 C13 1.475(11) . ?
N8 C12 1.484(11) . ?
N8 H8C 0.9100 . ?
N9 C15 1.478(11) . ?
N9 C14 1.481(11) . ?
N9 H9C 0.9100 . ?
N10 C16 1.497(11) . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N11 C17 1.434(9) . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N12 C19 1.449(9) . ?
N12 C18 1.468(9) . ?
N12 H12C 0.9100 . ?
N13 C20 1.460(9) . ?
N13 C21 1.469(9) . ?
N13 H13C 0.9100 . ?
N14 C22 1.463(8) . ?
N14 C23 1.471(8) . ?
N14 H14C 0.9100 . ?
N15 C24 1.467(8) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C25 1.386(14) . ?
N16 H16A 0.9000 . ?
N16 H16B 0.9000 . ?
N17 C26 1.428(13) . ?
N17 C27 1.482(13) . ?
N17 H17C 0.9100 . ?
N18 C29 1.463(11) . ?
N18 C28 1.481(11) . ?
N18 H18C 0.9100 . ?
N19 C30 1.452(11) . ?
N19 C31 1.461(10) . ?
N19 H19C 0.9100 . ?
N20 C32 1.483(11) . ?
N20 H20A 0.9000 . ?
N20 H20B 0.9000 . ?
C1 C2 1.469(14) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.519(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.484(16) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.406(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.493(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C12 1.507(12) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.498(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.491(12) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C17 C18 1.516(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.535(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C21 C22 1.486(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.524(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C32 C31 1.519(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C29 C30 1.530(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C27 C28 1.527(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C26 C25 1.489(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 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
O4W Tb4 O4W 70.0(2) . 2_657 ?
O4W Tb4 N20 77.0(2) . . ?
O4W Tb4 N20 137.9(2) 2_657 . ?
O4W Tb4 N19 143.7(2) . . ?
O4W Tb4 N19 143.9(2) 2_657 . ?
N20 Tb4 N19 67.2(2) . . ?
O4W Tb4 N18 149.2(2) . . ?
O4W Tb4 N18 80.1(2) 2_657 . ?
N20 Tb4 N18 132.9(2) . . ?
N19 Tb4 N18 67.1(2) . . ?
O4W Tb4 N17 97.2(2) . . ?
O4W Tb4 N17 75.0(2) 2_657 . ?
N20 Tb4 N17 135.8(3) . . ?
N19 Tb4 N17 104.0(3) . . ?
N18 Tb4 N17 67.2(3) . . ?
O4W Tb4 N16 82.1(2) . . ?
O4W Tb4 N16 127.4(2) 2_657 . ?
N20 Tb4 N16 70.7(2) . . ?
N19 Tb4 N16 80.6(2) . . ?
N18 Tb4 N16 111.9(3) . . ?
N17 Tb4 N16 65.1(3) . . ?
O4W Tb4 Cl2 100.54(15) . . ?
O4W Tb4 Cl2 82.12(15) 2_657 . ?
N20 Tb4 Cl2 78.89(18) . . ?
N19 Tb4 Cl2 79.01(16) . . ?
N18 Tb4 Cl2 82.09(17) . . ?
N17 Tb4 Cl2 144.1(2) . . ?
N16 Tb4 Cl2 148.13(18) . . ?
O4W Tb4 Tb4 35.38(14) . 2_657 ?
O4W Tb4 Tb4 34.64(14) 2_657 2_657 ?
N20 Tb4 Tb4 108.76(16) . 2_657 ?
N19 Tb4 Tb4 170.17(15) . 2_657 ?
N18 Tb4 Tb4 114.41(16) . 2_657 ?
N17 Tb4 Tb4 85.2(2) . 2_657 ?
N16 Tb4 Tb4 106.89(19) . 2_657 ?
Cl2 Tb4 Tb4 91.50(5) . 2_657 ?
O3W Tb3 O3W 69.5(2) 2_556 . ?
O3W Tb3 N11 79.2(3) 2_556 . ?
O3W Tb3 N11 123.9(3) . . ?
O3W Tb3 N12 102.7(3) 2_556 . ?
O3W Tb3 N12 76.2(3) . . ?
N11 Tb3 N12 66.6(3) . . ?
O3W Tb3 N15 78.8(2) 2_556 . ?
O3W Tb3 N15 139.8(2) . . ?
N11 Tb3 N15 70.9(3) . . ?
N12 Tb3 N15 136.2(3) . . ?
O3W Tb3 N13 148.6(2) 2_556 . ?
O3W Tb3 N13 79.1(2) . . ?
N11 Tb3 N13 119.9(3) . . ?
N12 Tb3 N13 68.1(3) . . ?
N15 Tb3 N13 129.4(3) . . ?
O3W Tb3 N14 144.1(2) 2_556 . ?
O3W Tb3 N14 146.1(2) . . ?
N11 Tb3 N14 78.5(3) . . ?
N12 Tb3 N14 93.7(3) . . ?
N15 Tb3 N14 67.6(2) . . ?
N13 Tb3 N14 67.3(2) . . ?
O3W Tb3 Cl1 98.90(17) 2_556 . ?
O3W Tb3 Cl1 85.22(17) . . ?
N11 Tb3 Cl1 146.4(2) . . ?
N12 Tb3 Cl1 144.3(2) . . ?
N15 Tb3 Cl1 75.8(2) . . ?
N13 Tb3 Cl1 78.6(3) . . ?
N14 Tb3 Cl1 84.9(2) . . ?
O3W Tb3 Tb3 34.90(15) 2_556 2_556 ?
O3W Tb3 Tb3 34.63(14) . 2_556 ?
N11 Tb3 Tb3 103.1(2) . 2_556 ?
N12 Tb3 Tb3 89.3(2) . 2_556 ?
N15 Tb3 Tb3 110.39(17) . 2_556 ?
N13 Tb3 Tb3 113.68(18) . 2_556 ?
N14 Tb3 Tb3 177.0(2) . 2_556 ?
Cl1 Tb3 Tb3 92.46(8) . 2_556 ?
Se5 Sb1 Se6 109.91(4) . . ?
Se5 Sb1 Se8 110.37(4) . . ?
Se6 Sb1 Se8 111.13(4) . . ?
Se5 Sb1 Se7 109.48(4) . . ?
Se6 Sb1 Se7 109.98(4) . . ?
Se8 Sb1 Se7 105.88(4) . . ?
Se3 Sb2 Se4 112.66(4) . . ?
Se3 Sb2 Se1 109.78(4) . . ?
Se4 Sb2 Se1 109.14(4) . . ?
Se3 Sb2 Se2 105.12(4) . . ?
Se4 Sb2 Se2 109.48(4) . . ?
Se1 Sb2 Se2 110.63(4) . . ?
O1W Tb1 O1W 69.4(2) . 2_668 ?
O1W Tb1 N3 81.0(2) . . ?
O1W Tb1 N3 78.8(2) 2_668 . ?
O1W Tb1 N5 78.7(2) . . ?
O1W Tb1 N5 133.7(2) 2_668 . ?
N3 Tb1 N5 128.8(3) . . ?
O1W Tb1 N2 136.7(2) . . ?
O1W Tb1 N2 74.3(2) 2_668 . ?
N3 Tb1 N2 69.4(3) . . ?
N5 Tb1 N2 144.6(3) . . ?
O1W Tb1 N1 155.2(2) . . ?
O1W Tb1 N1 132.8(2) 2_668 . ?
N3 Tb1 N1 111.2(3) . . ?
N5 Tb1 N1 77.0(2) . . ?
N2 Tb1 N1 67.7(2) . . ?
O1W Tb1 N4 89.5(3) . . ?
O1W Tb1 N4 141.5(2) 2_668 . ?
N3 Tb1 N4 66.0(3) . . ?
N5 Tb1 N4 67.3(3) . . ?
N2 Tb1 N4 105.5(3) . . ?
N1 Tb1 N4 77.0(3) . . ?
O1W Tb1 Se2 103.94(14) . . ?
O1W Tb1 Se2 74.46(14) 2_668 . ?
N3 Tb1 Se2 148.72(19) . . ?
N5 Tb1 Se2 82.08(18) . . ?
N2 Tb1 Se2 87.9(2) . . ?
N1 Tb1 Se2 77.2(2) . . ?
N4 Tb1 Se2 143.5(2) . . ?
O1W Tb1 Tb1 35.26(14) . 2_668 ?
O1W Tb1 Tb1 34.13(13) 2_668 2_668 ?
N3 Tb1 Tb1 77.62(17) . 2_668 ?
N5 Tb1 Tb1 107.98(18) . 2_668 ?
N2 Tb1 Tb1 105.62(18) . 2_668 ?
N1 Tb1 Tb1 164.5(2) . 2_668 ?
N4 Tb1 Tb1 118.5(2) . 2_668 ?
Se2 Tb1 Tb1 88.81(2) . 2_668 ?
O2W Tb2 O2W 69.9(2) . 2_567 ?
O2W Tb2 N6 78.6(2) . . ?
O2W Tb2 N6 134.3(2) 2_567 . ?
O2W Tb2 N8 87.2(2) . . ?
O2W Tb2 N8 78.9(2) 2_567 . ?
N6 Tb2 N8 132.6(2) . . ?
O2W Tb2 N10 151.3(2) . . ?
O2W Tb2 N10 135.0(2) 2_567 . ?
N6 Tb2 N10 73.0(2) . . ?
N8 Tb2 N10 109.2(2) . . ?
O2W Tb2 N7 85.7(2) . . ?
O2W Tb2 N7 139.1(2) 2_567 . ?
N6 Tb2 N7 66.6(2) . . ?
N8 Tb2 N7 67.3(2) . . ?
N10 Tb2 N7 79.8(2) . . ?
O2W Tb2 N9 141.3(2) . . ?
O2W Tb2 N9 76.3(2) 2_567 . ?
N6 Tb2 N9 140.0(2) . . ?
N8 Tb2 N9 67.9(2) . . ?
N10 Tb2 N9 67.3(2) . . ?
N7 Tb2 N9 109.4(2) . . ?
O2W Tb2 Se7 99.93(14) . . ?
O2W Tb2 Se7 73.86(14) 2_567 . ?
N6 Tb2 Se7 80.16(16) . . ?
N8 Tb2 Se7 147.19(16) . . ?
N10 Tb2 Se7 79.13(17) . . ?
N7 Tb2 Se7 144.64(16) . . ?
N9 Tb2 Se7 87.91(16) . . ?
O2W Tb2 Tb2 35.41(14) . 2_567 ?
O2W Tb2 Tb2 34.45(13) 2_567 2_567 ?
N6 Tb2 Tb2 108.18(17) . 2_567 ?
N8 Tb2 Tb2 81.49(17) . 2_567 ?
N10 Tb2 Tb2 164.83(17) . 2_567 ?
N7 Tb2 Tb2 114.88(16) . 2_567 ?
N9 Tb2 Tb2 108.94(16) . 2_567 ?
Se7 Tb2 Tb2 86.12(2) . 2_567 ?
Sb2 Se2 Tb1 117.95(3) . . ?
Sb1 Se7 Tb2 122.34(4) . . ?
Tb2 O2W Tb2 110.1(2) . 2_567 ?
Tb2 O2W H2WA 109.1 . . ?
Tb2 O2W H2WA 102.2 2_567 . ?
Tb1 O1W Tb1 110.6(2) . 2_668 ?
Tb1 O1W H1WA 109.3 . . ?
Tb1 O1W H1WA 103.1 2_668 . ?
Tb4 O4W Tb4 110.0(2) . 2_657 ?
Tb4 O4W H4WA 109.1 . . ?
Tb4 O4W H4WA 94.6 2_657 . ?
Tb3 O3W Tb3 110.5(2) 2_556 . ?
Tb3 O3W H3WA 73.2 2_556 . ?
Tb3 O3W H3WA 109.1 . . ?
C1 N1 Tb1 114.5(6) . . ?
C1 N1 H1A 108.6 . . ?
Tb1 N1 H1A 108.6 . . ?
C1 N1 H1B 108.6 . . ?
Tb1 N1 H1B 108.6 . . ?
H1A N1 H1B 107.6 . . ?
C3 N2 C2 114.9(8) . . ?
C3 N2 Tb1 111.6(6) . . ?
C2 N2 Tb1 112.0(6) . . ?
C3 N2 H2C 105.8 . . ?
C2 N2 H2C 105.8 . . ?
Tb1 N2 H2C 105.8 . . ?
C5 N3 C4 112.1(8) . . ?
C5 N3 Tb1 117.3(6) . . ?
C4 N3 Tb1 111.3(6) . . ?
C5 N3 H3C 105.0 . . ?
C4 N3 H3C 105.0 . . ?
Tb1 N3 H3C 105.0 . . ?
C6 N4 C7 105.6(9) . . ?
C6 N4 Tb1 110.1(6) . . ?
C7 N4 Tb1 113.4(7) . . ?
C6 N4 H4C 109.2 . . ?
C7 N4 H4C 109.2 . . ?
Tb1 N4 H4C 109.2 . . ?
C8 N5 Tb1 115.1(6) . . ?
C8 N5 H5A 108.5 . . ?
Tb1 N5 H5A 108.5 . . ?
C8 N5 H5B 108.5 . . ?
Tb1 N5 H5B 108.5 . . ?
H5A N5 H5B 107.5 . . ?
C9 N6 Tb2 115.6(5) . . ?
C9 N6 H6A 108.4 . . ?
Tb2 N6 H6A 108.4 . . ?
C9 N6 H6B 108.4 . . ?
Tb2 N6 H6B 108.4 . . ?
H6A N6 H6B 107.5 . . ?
C11 N7 C10 113.3(7) . . ?
C11 N7 Tb2 110.1(5) . . ?
C10 N7 Tb2 113.4(5) . . ?
C11 N7 H7C 106.5 . . ?
C10 N7 H7C 106.5 . . ?
Tb2 N7 H7C 106.5 . . ?
C13 N8 C12 111.7(7) . . ?
C13 N8 Tb2 112.7(5) . . ?
C12 N8 Tb2 115.4(5) . . ?
C13 N8 H8C 105.3 . . ?
C12 N8 H8C 105.3 . . ?
Tb2 N8 H8C 105.3 . . ?
C15 N9 C14 112.5(7) . . ?
C15 N9 Tb2 111.7(5) . . ?
C14 N9 Tb2 111.3(5) . . ?
C15 N9 H9C 107.0 . . ?
C14 N9 H9C 107.0 . . ?
Tb2 N9 H9C 107.0 . . ?
C16 N10 Tb2 115.7(5) . . ?
C16 N10 H10A 108.3 . . ?
Tb2 N10 H10A 108.3 . . ?
C16 N10 H10B 108.3 . . ?
Tb2 N10 H10B 108.3 . . ?
H10A N10 H10B 107.4 . . ?
C17 N11 Tb3 109.2(8) . . ?
C17 N11 H11A 109.8 . . ?
Tb3 N11 H11A 109.8 . . ?
C17 N11 H11B 109.8 . . ?
Tb3 N11 H11B 109.8 . . ?
H11A N11 H11B 108.3 . . ?
C19 N12 C18 115.8(9) . . ?
C19 N12 Tb3 115.4(8) . . ?
C18 N12 Tb3 114.1(7) . . ?
C19 N12 H12C 103.0 . . ?
C18 N12 H12C 103.0 . . ?
Tb3 N12 H12C 103.0 . . ?
C20 N13 C21 97.7(9) . . ?
C20 N13 Tb3 113.4(8) . . ?
C21 N13 Tb3 115.3(7) . . ?
C20 N13 H13C 110.0 . . ?
C21 N13 H13C 110.0 . . ?
Tb3 N13 H13C 110.0 . . ?
C22 N14 C23 108.8(8) . . ?
C22 N14 Tb3 112.4(6) . . ?
C23 N14 Tb3 110.8(6) . . ?
C22 N14 H14C 108.3 . . ?
C23 N14 H14C 108.3 . . ?
Tb3 N14 H14C 108.3 . . ?
C24 N15 Tb3 115.6(6) . . ?
C24 N15 H15A 108.4 . . ?
Tb3 N15 H15A 108.4 . . ?
C24 N15 H15B 108.4 . . ?
Tb3 N15 H15B 108.4 . . ?
H15A N15 H15B 107.4 . . ?
C25 N16 Tb4 114.0(7) . . ?
C25 N16 H16A 108.8 . . ?
Tb4 N16 H16A 108.8 . . ?
C25 N16 H16B 108.8 . . ?
Tb4 N16 H16B 108.8 . . ?
H16A N16 H16B 107.7 . . ?
C26 N17 C27 112.2(8) . . ?
C26 N17 Tb4 117.2(6) . . ?
C27 N17 Tb4 114.2(6) . . ?
C26 N17 H17C 103.7 . . ?
C27 N17 H17C 103.7 . . ?
Tb4 N17 H17C 103.7 . . ?
C29 N18 C28 112.2(7) . . ?
C29 N18 Tb4 114.8(5) . . ?
C28 N18 Tb4 113.5(5) . . ?
C29 N18 H18C 105.1 . . ?
C28 N18 H18C 105.1 . . ?
Tb4 N18 H18C 105.1 . . ?
C30 N19 C31 111.7(6) . . ?
C30 N19 Tb4 111.9(5) . . ?
C31 N19 Tb4 112.5(5) . . ?
C30 N19 H19C 106.8 . . ?
C31 N19 H19C 106.8 . . ?
Tb4 N19 H19C 106.8 . . ?
C32 N20 Tb4 115.7(5) . . ?
C32 N20 H20A 108.3 . . ?
Tb4 N20 H20A 108.3 . . ?
C32 N20 H20B 108.3 . . ?
Tb4 N20 H20B 108.3 . . ?
H20A N20 H20B 107.4 . . ?
N1 C1 C2 111.8(9) . . ?
N1 C1 H1C 109.3 . . ?
C2 C1 H1C 109.3 . . ?
N1 C1 H1D 109.3 . . ?
C2 C1 H1D 109.3 . . ?
H1C C1 H1D 107.9 . . ?
C1 C2 N2 109.9(9) . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N2 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 109.9(8) . . ?
N2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 C3 109.5(8) . . ?
N3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 109.0(9) . . ?
N3 C5 H5C 109.9 . . ?
C6 C5 H5C 109.9 . . ?
N3 C5 H5D 109.9 . . ?
C6 C5 H5D 109.9 . . ?
H5C C5 H5D 108.3 . . ?
N4 C6 C5 108.8(9) . . ?
N4 C6 H6C 109.9 . . ?
C5 C6 H6C 109.9 . . ?
N4 C6 H6D 109.9 . . ?
C5 C6 H6D 109.9 . . ?
H6C C6 H6D 108.3 . . ?
C8 C7 N4 113.2(10) . . ?
C8 C7 H7A 108.9 . . ?
N4 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N4 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 N5 115.3(10) . . ?
C7 C8 H8A 108.4 . . ?
N5 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
N5 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
N6 C9 C10 109.1(7) . . ?
N6 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N6 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N7 C10 C9 110.0(7) . . ?
N7 C10 H10C 109.7 . . ?
C9 C10 H10C 109.7 . . ?
N7 C10 H10D 109.7 . . ?
C9 C10 H10D 109.7 . . ?
H10C C10 H10D 108.2 . . ?
N7 C11 C12 110.1(7) . . ?
N7 C11 H11C 109.6 . . ?
C12 C11 H11C 109.6 . . ?
N7 C11 H11D 109.6 . . ?
C12 C11 H11D 109.6 . . ?
H11C C11 H11D 108.2 . . ?
N8 C12 C11 108.6(7) . . ?
N8 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
N8 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
N8 C13 C14 110.7(7) . . ?
N8 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N8 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N9 C14 C13 108.8(7) . . ?
N9 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
N9 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N9 C15 C16 111.7(7) . . ?
N9 C15 H15C 109.3 . . ?
C16 C15 H15C 109.3 . . ?
N9 C15 H15D 109.3 . . ?
C16 C15 H15D 109.3 . . ?
H15C C15 H15D 107.9 . . ?
C15 C16 N10 110.2(7) . . ?
C15 C16 H16C 109.6 . . ?
N10 C16 H16C 109.6 . . ?
C15 C16 H16D 109.6 . . ?
N10 C16 H16D 109.6 . . ?
H16C C16 H16D 108.1 . . ?
N11 C17 C18 107.1(11) . . ?
N11 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
N11 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
N12 C18 C17 112.3(10) . . ?
N12 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N12 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N12 C19 C20 112.9(10) . . ?
N12 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N12 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N13 C20 C19 111.8(10) . . ?
N13 C20 H20C 109.3 . . ?
C19 C20 H20C 109.3 . . ?
N13 C20 H20D 109.3 . . ?
C19 C20 H20D 109.3 . . ?
H20C C20 H20D 107.9 . . ?
N13 C21 C22 111.9(9) . . ?
N13 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N13 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N14 C22 C21 112.9(10) . . ?
N14 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N14 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N14 C23 C24 111.8(8) . . ?
N14 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N14 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N15 C24 C23 109.4(8) . . ?
N15 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
N15 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N20 C32 C31 108.6(7) . . ?
N20 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
N20 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
N18 C29 C30 109.7(7) . . ?
N18 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N18 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N19 C30 C29 109.9(7) . . ?
N19 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
N19 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N19 C31 C32 110.3(7) . . ?
N19 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N19 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N17 C27 C28 111.7(8) . . ?
N17 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N17 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N18 C28 C27 108.5(7) . . ?
N18 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
N18 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N17 C26 C25 115.8(10) . . ?
N17 C26 H26A 108.3 . . ?
C25 C26 H26A 108.3 . . ?
N17 C26 H26B 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
N16 C25 C26 116.4(11) . . ?
N16 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
N16 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.950
_refine_diff_density_min         -2.433
_refine_diff_density_rms         0.210
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIe
_database_code_depnum_ccdc_archive 'CCDC 1042336'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 H48 Dy2 N10 O2 Sb2 Se8, C16 H48 Cl2 Dy2 N10 O2'
_chemical_formula_sum            'C32 H96 Cl2 Dy4 N20 O4 Sb2 Se8 '
_chemical_formula_weight         2421.33

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1275(9)
_cell_length_b                   16.0908(11)
_cell_length_c                   16.8346(12)
_cell_angle_alpha                94.8590(10)
_cell_angle_beta                 91.5460(10)
_cell_angle_gamma                90.0810(10)
_cell_volume                     3272.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2242
_exptl_absorpt_coefficient_mu    9.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1894
_exptl_absorpt_correction_T_max  0.3090
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44600
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11508
_reflns_number_gt                9598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0547P)²+26.5749P] where P=(Fo²+2Fc²)/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         11508
_refine_ls_number_parameters     667
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

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
Sb1 Sb 0.40408(4) 0.29882(3) 1.22537(3) 0.01336(12) Uani 1 1 d . . .
Sb2 Sb 0.07087(5) 0.31421(3) 0.72036(3) 0.01558(13) Uani 1 1 d . . .
Dy1 Dy 0.37688(3) 0.51587(2) 1.43385(2) 0.01124(9) Uani 1 1 d . . .
Dy2 Dy 0.07992(3) 0.54916(2) 0.92336(2) 0.01037(9) Uani 1 1 d . . .
Dy3 Dy 0.13226(3) 0.03642(2) 0.46180(2) 0.01816(10) Uani 1 1 d . . .
Dy4 Dy 0.43510(3) 0.07210(2) 0.93338(2) 0.01104(9) Uani 1 1 d . . .
Se1 Se 0.38951(7) 0.33331(5) 1.37192(5) 0.01720(18) Uani 1 1 d . . .
Se2 Se 0.59968(7) 0.28981(5) 1.19036(5) 0.02033(19) Uani 1 1 d . . .
Se3 Se 0.30637(7) 0.16473(5) 1.19774(5) 0.02030(19) Uani 1 1 d . . .
Se4 Se 0.31271(7) 0.40718(5) 1.15147(5) 0.01822(18) Uani 1 1 d . . .
Se5 Se 0.25145(8) 0.37123(6) 0.68620(5) 0.0237(2) Uani 1 1 d . . .
Se6 Se 0.09799(8) 0.19070(6) 0.79454(6) 0.0251(2) Uani 1 1 d . . .
Se7 Se -0.03318(7) 0.42198(5) 0.80345(5) 0.01613(18) Uani 1 1 d . . .
Se8 Se -0.04470(8) 0.27911(5) 0.59882(5) 0.0219(2) Uani 1 1 d . . .
Cl2 Cl 0.63524(17) 0.12983(13) 0.89561(13) 0.0208(4) Uani 1 1 d . . .
Cl1 Cl 0.2525(3) -0.05378(16) 0.56098(18) 0.0565(10) Uani 1 1 d . . .
O1W O 0.5525(4) 0.5536(3) 1.4608(3) 0.0129(11) Uani 1 1 d . . .
H1WA H 0.5551 0.6046 1.4785 0.019 Uiso 1 1 d R . .
O2W O 0.0918(4) 0.4731(3) 1.0291(3) 0.0125(11) Uani 1 1 d . . .
H2WA H 0.1227 0.5019 1.0681 0.019 Uiso 1 1 d R . .
O3W O 0.0088(5) -0.0696(4) 0.4577(4) 0.0236(14) Uani 1 1 d . . .
H3WA H -0.0459 -0.0590 0.4276 0.035 Uiso 1 1 d R . .
O4W O 0.4686(5) 0.0488(3) 1.0607(3) 0.0166(12) Uani 1 1 d . . .
H4WA H 0.4106 0.0299 1.0802 0.025 Uiso 1 1 d R . .
N1 N 0.4439(6) 0.5368(5) 1.2961(4) 0.0216(14) Uani 1 1 d U . .
H1A H 0.5182 0.5380 1.2979 0.026 Uiso 1 1 calc R . .
H1B H 0.4226 0.4927 1.2627 0.026 Uiso 1 1 calc R . .
N2 N 0.3396(7) 0.6649(5) 1.3933(5) 0.0284(14) Uani 1 1 d U . .
H2A H 0.2663 0.6694 1.3816 0.034 Uiso 1 1 calc R . .
N3 N 0.3461(6) 0.6204(5) 1.5505(4) 0.0229(14) Uani 1 1 d U . .
H3A H 0.4132 0.6275 1.5757 0.027 Uiso 1 1 calc R . .
N4 N 0.2141(6) 0.4726(5) 1.5105(4) 0.0223(14) Uani 1 1 d U . .
H4A H 0.2385 0.4324 1.5415 0.027 Uiso 1 1 calc R . .
N5 N 0.2038(6) 0.4971(5) 1.3460(4) 0.0216(13) Uani 1 1 d U . .
H5A H 0.1958 0.5419 1.3178 0.026 Uiso 1 1 calc R . .
H5B H 0.2122 0.4522 1.3111 0.026 Uiso 1 1 calc R . .
N6 N 0.1520(6) 0.5939(4) 0.7924(4) 0.0165(12) Uani 1 1 d U . .
H6A H 0.2238 0.6074 0.7998 0.020 Uiso 1 1 calc R . .
H6B H 0.1477 0.5499 0.7557 0.020 Uiso 1 1 calc R . .
N7 N -0.0387(6) 0.6629(4) 0.8647(4) 0.0143(12) Uani 1 1 d U . .
H7A H -0.1103 0.6488 0.8715 0.017 Uiso 1 1 calc R . .
N8 N 0.0610(6) 0.6769(4) 1.0211(4) 0.0174(13) Uani 1 1 d U . .
H8A H 0.0377 0.6571 1.0669 0.021 Uiso 1 1 calc R . .
N9 N 0.2672(6) 0.6115(4) 0.9726(4) 0.0158(12) Uani 1 1 d U . .
H9A H 0.2865 0.6481 0.9370 0.019 Uiso 1 1 calc R . .
N10 N 0.2411(5) 0.4541(4) 0.8869(4) 0.0147(12) Uani 1 1 d U . .
H10A H 0.2398 0.4109 0.9175 0.018 Uiso 1 1 calc R . .
H10B H 0.2314 0.4334 0.8359 0.018 Uiso 1 1 calc R . .
N11 N 0.0841(9) 0.1817(6) 0.4222(6) 0.0554(19) Uani 1 1 d DU . .
H11A H 0.0736 0.2165 0.4660 0.066 Uiso 1 1 calc R . .
H11B H 0.1394 0.2019 0.3948 0.066 Uiso 1 1 calc R . .
N12 N 0.0462(9) 0.0326(6) 0.3213(6) 0.0574(18) Uani 1 1 d DU A .
H12A H -0.0172 0.0029 0.3251 0.069 Uiso 1 1 calc R . .
N13 N 0.2246(8) -0.0717(6) 0.3646(5) 0.0499(18) Uani 1 1 d DU . .
N14 N 0.3222(7) 0.0871(5) 0.4151(4) 0.0344(15) Uani 1 1 d DU . .
H14A H 0.3091 0.1270 0.3808 0.041 Uiso 1 1 calc R A .
N15 N 0.2226(7) 0.1450(5) 0.5624(5) 0.0372(17) Uani 1 1 d DU . .
H15A H 0.1716 0.1834 0.5775 0.045 Uiso 1 1 calc R A .
H15B H 0.2436 0.1197 0.6060 0.045 Uiso 1 1 calc R . .
N16 N 0.2408(6) 0.1063(4) 0.9876(5) 0.0242(14) Uani 1 1 d DU . .
N17 N 0.2899(6) -0.0449(5) 0.9000(5) 0.0271(14) Uani 1 1 d U . .
H17C H 0.3202 -0.0899 0.9215 0.032 Uiso 1 1 calc R B .
N18 N 0.4307(6) 0.0165(4) 0.7862(4) 0.0171(13) Uani 1 1 d U . .
H18A H 0.5027 0.0111 0.7727 0.021 Uiso 1 1 calc R B .
N19 N 0.3773(6) 0.1826(4) 0.8417(4) 0.0149(12) Uani 1 1 d U . .
H19A H 0.3022 0.1828 0.8394 0.018 Uiso 1 1 calc R B .
N20 N 0.4359(6) 0.2172(4) 1.0041(4) 0.0184(13) Uani 1 1 d U . .
H20A H 0.4012 0.2155 1.0505 0.022 Uiso 1 1 calc R B .
H20B H 0.5063 0.2326 1.0157 0.022 Uiso 1 1 calc R . .
C1 C 0.4029(9) 0.6145(6) 1.2632(6) 0.0347(18) Uani 1 1 d U . .
H1C H 0.4495 0.6277 1.2200 0.042 Uiso 1 1 calc R . .
H1D H 0.3287 0.6048 1.2413 0.042 Uiso 1 1 calc R . .
C2 C 0.4018(10) 0.6846(7) 1.3225(6) 0.0374(18) Uani 1 1 d U . .
H2B H 0.3682 0.7320 1.2995 0.045 Uiso 1 1 calc R . .
H2C H 0.4770 0.6997 1.3388 0.045 Uiso 1 1 calc R . .
C3 C 0.3684(9) 0.7268(6) 1.4608(6) 0.0338(17) Uani 1 1 d U . .
H3B H 0.4476 0.7276 1.4706 0.041 Uiso 1 1 calc R . .
H3C H 0.3457 0.7820 1.4481 0.041 Uiso 1 1 calc R . .
C4 C 0.3118(8) 0.7037(6) 1.5324(6) 0.0293(16) Uani 1 1 d U . .
H4B H 0.3302 0.7436 1.5773 0.035 Uiso 1 1 calc R . .
H4C H 0.2325 0.7047 1.5230 0.035 Uiso 1 1 calc R . .
C5 C 0.2754(7) 0.5859(6) 1.6080(5) 0.0259(16) Uani 1 1 d U . .
H5C H 0.2511 0.6302 1.6462 0.031 Uiso 1 1 calc R . .
H5D H 0.3165 0.5458 1.6368 0.031 Uiso 1 1 calc R . .
C6 C 0.1766(7) 0.5438(6) 1.5657(5) 0.0245(15) Uani 1 1 d U . .
H6C H 0.1276 0.5235 1.6045 0.029 Uiso 1 1 calc R . .
H6D H 0.1363 0.5834 1.5358 0.029 Uiso 1 1 calc R . .
C7 C 0.1249(7) 0.4354(6) 1.4592(5) 0.0244(16) Uani 1 1 d U . .
H7B H 0.0587 0.4320 1.4898 0.029 Uiso 1 1 calc R . .
H7C H 0.1451 0.3792 1.4395 0.029 Uiso 1 1 calc R . .
C8 C 0.1025(7) 0.4864(6) 1.3904(5) 0.0236(16) Uani 1 1 d U . .
H8B H 0.0465 0.4590 1.3551 0.028 Uiso 1 1 calc R . .
H8C H 0.0746 0.5406 1.4098 0.028 Uiso 1 1 calc R . .
C9 C 0.0945(7) 0.6645(5) 0.7597(5) 0.0189(15) Uani 1 1 d U . .
H9B H 0.1025 0.6610 0.7023 0.023 Uiso 1 1 calc R . .
H9C H 0.1281 0.7164 0.7820 0.023 Uiso 1 1 calc R . .
C10 C -0.0250(7) 0.6648(5) 0.7783(5) 0.0174(15) Uani 1 1 d U . .
H10C H -0.0594 0.7145 0.7603 0.021 Uiso 1 1 calc R . .
H10D H -0.0610 0.6165 0.7503 0.021 Uiso 1 1 calc R . .
C11 C -0.0206(7) 0.7447(5) 0.9097(5) 0.0187(14) Uani 1 1 d U . .
H11C H -0.0764 0.7838 0.8943 0.022 Uiso 1 1 calc R . .
H11D H 0.0512 0.7666 0.8980 0.022 Uiso 1 1 calc R . .
C12 C -0.0267(7) 0.7338(5) 0.9973(5) 0.0199(15) Uani 1 1 d U . .
H12B H -0.0181 0.7875 1.0276 0.024 Uiso 1 1 calc R . .
H12C H -0.0982 0.7112 1.0086 0.024 Uiso 1 1 calc R . .
C13 C 0.1662(7) 0.7210(5) 1.0435(5) 0.0195(15) Uani 1 1 d U . .
H13A H 0.1588 0.7536 1.0943 0.023 Uiso 1 1 calc R . .
H13B H 0.1830 0.7590 1.0037 0.023 Uiso 1 1 calc R . .
C14 C 0.2573(7) 0.6602(5) 1.0496(5) 0.0184(14) Uani 1 1 d U . .
H14B H 0.3259 0.6895 1.0639 0.022 Uiso 1 1 calc R . .
H14C H 0.2421 0.6234 1.0908 0.022 Uiso 1 1 calc R . .
C15 C 0.3561(7) 0.5501(5) 0.9738(5) 0.0173(14) Uani 1 1 d U . .
H15C H 0.3477 0.5167 1.0186 0.021 Uiso 1 1 calc R . .
H15D H 0.4268 0.5785 0.9801 0.021 Uiso 1 1 calc R . .
C16 C 0.3522(7) 0.4940(5) 0.8962(5) 0.0162(14) Uani 1 1 d U . .
H16B H 0.3654 0.5267 0.8515 0.019 Uiso 1 1 calc R . .
H16C H 0.4088 0.4516 0.8975 0.019 Uiso 1 1 calc R . .
C17 C -0.0154(10) 0.1751(8) 0.3734(7) 0.070(2) Uani 1 1 d DU . .
H17A H -0.0358 0.2294 0.3568 0.084 Uiso 1 1 calc R . .
H17B H -0.0754 0.1544 0.4033 0.084 Uiso 1 1 calc R . .
C18 C 0.0066(11) 0.1147(6) 0.3004(7) 0.064(2) Uani 1 1 d DU . .
H18B H -0.0609 0.1071 0.2684 0.077 Uiso 1 1 calc R . .
H18C H 0.0611 0.1391 0.2682 0.077 Uiso 1 1 calc R . .
C19 C 0.1062(11) -0.0166(7) 0.2608(7) 0.066(2) Uani 1 1 d DU . .
H19B H 0.1620 0.0184 0.2401 0.079 Uiso 1 1 calc R A .
H19C H 0.0555 -0.0344 0.2170 0.079 Uiso 1 1 calc R . .
C20 C 0.1616(11) -0.0932(7) 0.2911(6) 0.059(2) Uani 1 1 d DU A .
H20C H 0.1059 -0.1343 0.3003 0.071 Uiso 1 1 calc R . .
H20D H 0.2103 -0.1177 0.2509 0.071 Uiso 1 1 calc R . .
C22 C 0.3847(9) 0.0201(6) 0.3730(6) 0.0438(18) Uani 1 1 d DU A .
C23 C 0.3864(8) 0.1254(6) 0.4832(5) 0.0382(18) Uani 1 1 d DU A .
H23A H 0.4502 0.1534 0.4642 0.046 Uiso 1 1 calc R . .
H23B H 0.4127 0.0822 0.5158 0.046 Uiso 1 1 calc R . .
C24 C 0.3183(8) 0.1882(6) 0.5342(6) 0.0385(19) Uani 1 1 d DU A .
H24A H 0.3627 0.2121 0.5792 0.046 Uiso 1 1 calc R . .
H24B H 0.2941 0.2330 0.5028 0.046 Uiso 1 1 calc R . .
C26 C 0.1817(9) -0.0353(6) 0.9384(6) 0.0383(18) Uani 1 1 d DU B .
C27 C 0.2756(8) -0.0726(6) 0.8150(6) 0.0270(16) Uani 1 1 d U B .
H27A H 0.2216 -0.0375 0.7907 0.032 Uiso 1 1 calc R . .
H27B H 0.2479 -0.1294 0.8093 0.032 Uiso 1 1 calc R . .
C28 C 0.3832(7) -0.0685(5) 0.7724(5) 0.0219(15) Uani 1 1 d U B .
H28A H 0.4346 -0.1087 0.7919 0.026 Uiso 1 1 calc R . .
H28B H 0.3706 -0.0824 0.7156 0.026 Uiso 1 1 calc R . .
C29 C 0.3831(8) 0.0746(5) 0.7322(5) 0.0208(14) Uani 1 1 d U B .
H29A H 0.3034 0.0690 0.7304 0.025 Uiso 1 1 calc R . .
H29B H 0.4094 0.0610 0.6788 0.025 Uiso 1 1 calc R . .
C30 C 0.4142(7) 0.1627(5) 0.7597(5) 0.0172(14) Uani 1 1 d U B .
H30A H 0.4935 0.1695 0.7581 0.021 Uiso 1 1 calc R . .
H30B H 0.3800 0.2005 0.7246 0.021 Uiso 1 1 calc R . .
C31 C 0.4129(7) 0.2675(5) 0.8725(5) 0.0170(14) Uani 1 1 d U B .
H31A H 0.3763 0.3086 0.8422 0.020 Uiso 1 1 calc R . .
H31B H 0.4920 0.2734 0.8672 0.020 Uiso 1 1 calc R . .
C32 C 0.3835(7) 0.2808(5) 0.9590(5) 0.0186(14) Uani 1 1 d U B .
H32A H 0.4080 0.3357 0.9807 0.022 Uiso 1 1 calc R . .
H32B H 0.3041 0.2778 0.9637 0.022 Uiso 1 1 calc R . .
C21 C 0.3121(13) -0.0374(12) 0.3181(8) 0.048(2) Uani 0.60 1 d PDU A 1
C21' C 0.3439(11) -0.0669(10) 0.3843(16) 0.045(2) Uani 0.40 1 d PDU A 2
C25 C 0.1892(12) 0.0293(6) 1.0098(7) 0.025(2) Uani 0.60 1 d PDU B 1
C25' C 0.1480(12) 0.0536(8) 0.9575(14) 0.031(2) Uani 0.40 1 d PDU B 2


_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
Sb1 Se2 2.4612(10) . ?
Sb1 Se3 2.4635(10) . ?
Sb1 Se4 2.4727(9) . ?
Sb1 Se1 2.4936(9) . ?
Sb2 Se6 2.4531(10) . ?
Sb2 Se8 2.4734(10) . ?
Sb2 Se5 2.4739(11) . ?
Sb2 Se7 2.4994(10) . ?
Dy1 O1W 2.238(5) . ?
Dy1 O1W 2.321(5) 2_668 ?
Dy1 N3 2.511(7) . ?
Dy1 N4 2.516(7) . ?
Dy1 N1 2.526(7) . ?
Dy1 N5 2.538(7) . ?
Dy1 N2 2.585(8) . ?
Dy1 Se1 3.0381(9) . ?
Dy1 Dy1 3.7385(7) 2_668 ?
Dy2 O2W 2.245(5) . ?
Dy2 O2W 2.290(5) 2_567 ?
Dy2 N8 2.537(7) . ?
Dy2 N10 2.540(7) . ?
Dy2 N6 2.553(6) . ?
Dy2 N9 2.570(7) . ?
Dy2 N7 2.574(6) . ?
Dy2 Se7 3.0473(9) . ?
Dy2 Dy2 3.7245(7) 2_567 ?
Dy3 O3W 2.248(6) 2_556 ?
Dy3 O3W 2.264(6) . ?
Dy3 N11 2.549(10) . ?
Dy3 N15 2.553(8) . ?
Dy3 N12 2.555(10) . ?
Dy3 N13 2.565(9) . ?
Dy3 N14 2.606(8) . ?
Dy3 Cl1 2.703(2) . ?
Dy3 Dy3 3.7129(8) 2_556 ?
Dy4 O4W 2.234(5) . ?
Dy4 O4W 2.278(5) 2_657 ?
Dy4 N20 2.529(7) . ?
Dy4 N19 2.539(6) . ?
Dy4 N18 2.561(7) . ?
Dy4 N17 2.592(8) . ?
Dy4 N16 2.593(7) . ?
Dy4 Cl2 2.708(2) . ?
Dy4 Dy4 3.6871(7) 2_657 ?
O1W Dy1 2.321(5) 2_668 ?
O1W H1WA 0.8501 . ?
O2W Dy2 2.290(5) 2_567 ?
O2W H2WA 0.8500 . ?
O3W Dy3 2.248(6) 2_556 ?
O3W H3WA 0.8500 . ?
O4W Dy4 2.278(5) 2_657 ?
O4W H4WA 0.8500 . ?
N1 C1 1.491(12) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.479(13) . ?
N2 C2 1.484(12) . ?
N2 H2A 0.9100 . ?
N3 C5 1.455(12) . ?
N3 C4 1.458(12) . ?
N3 H3A 0.9100 . ?
N4 C7 1.461(11) . ?
N4 C6 1.493(12) . ?
N4 H4A 0.9100 . ?
N5 C8 1.472(11) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C9 1.472(10) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C10 1.472(10) . ?
N7 C11 1.475(11) . ?
N7 H7A 0.9100 . ?
N8 C12 1.473(10) . ?
N8 C13 1.483(10) . ?
N8 H8A 0.9100 . ?
N9 C15 1.463(10) . ?
N9 C14 1.466(11) . ?
N9 H9A 0.9100 . ?
N10 C16 1.490(10) . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N11 C17 1.440(9) . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N12 C19 1.449(9) . ?
N12 C18 1.474(8) . ?
N12 H12A 0.9100 . ?
N13 C20 1.453(9) . ?
N13 C21 1.470(9) . ?
N13 C21' 1.476(10) . ?
N14 C23 1.460(8) . ?
N14 C22 1.464(8) . ?
N14 H14A 0.9100 . ?
N15 C24 1.462(8) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C25' 1.463(9) . ?
N16 C25 1.469(9) . ?
N17 C27 1.468(12) . ?
N17 C26 1.481(12) . ?
N17 H17C 0.9100 . ?
N18 C29 1.466(10) . ?
N18 C28 1.481(11) . ?
N18 H18A 0.9100 . ?
N19 C30 1.471(10) . ?
N19 C31 1.479(10) . ?
N19 H19A 0.9100 . ?
N20 C32 1.460(10) . ?
N20 H20A 0.9000 . ?
N20 H20B 0.9000 . ?
C1 C2 1.442(15) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.477(14) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C6 1.507(13) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.494(12) . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.491(12) . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C12 1.504(11) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.484(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.524(12) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.529(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.524(9) . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C22 C21' 1.513(10) . ?
C22 C21 1.515(9) . ?
C23 C24 1.528(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C25' 1.500(10) . ?
C26 C25 1.523(9) . ?
C27 C28 1.510(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.497(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.507(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 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 Sb1 Se3 112.49(4) . . ?
Se2 Sb1 Se4 109.39(3) . . ?
Se3 Sb1 Se4 110.00(4) . . ?
Se2 Sb1 Se1 109.59(4) . . ?
Se3 Sb1 Se1 104.96(3) . . ?
Se4 Sb1 Se1 110.33(3) . . ?
Se6 Sb2 Se8 110.42(4) . . ?
Se6 Sb2 Se5 110.02(4) . . ?
Se8 Sb2 Se5 110.84(4) . . ?
Se6 Sb2 Se7 109.40(3) . . ?
Se8 Sb2 Se7 106.15(3) . . ?
Se5 Sb2 Se7 109.93(4) . . ?
O1W Dy1 O1W 69.8(2) . 2_668 ?
O1W Dy1 N3 81.4(2) . . ?
O1W Dy1 N3 78.3(2) 2_668 . ?
O1W Dy1 N4 137.2(2) . . ?
O1W Dy1 N4 73.4(2) 2_668 . ?
N3 Dy1 N4 70.1(2) . . ?
O1W Dy1 N1 78.6(2) . . ?
O1W Dy1 N1 133.7(2) 2_668 . ?
N3 Dy1 N1 130.1(2) . . ?
N4 Dy1 N1 144.2(2) . . ?
O1W Dy1 N5 154.4(2) . . ?
O1W Dy1 N5 133.4(2) 2_668 . ?
N3 Dy1 N5 110.8(2) . . ?
N4 Dy1 N5 68.1(2) . . ?
N1 Dy1 N5 76.4(2) . . ?
O1W Dy1 N2 88.4(2) . . ?
O1W Dy1 N2 141.1(2) 2_668 . ?
N3 Dy1 N2 66.6(2) . . ?
N4 Dy1 N2 107.7(2) . . ?
N1 Dy1 N2 67.5(2) . . ?
N5 Dy1 N2 77.1(3) . . ?
O1W Dy1 Se1 104.45(14) . . ?
O1W Dy1 Se1 74.12(14) 2_668 . ?
N3 Dy1 Se1 147.43(17) . . ?
N4 Dy1 Se1 85.59(18) . . ?
N1 Dy1 Se1 82.20(17) . . ?
N5 Dy1 Se1 77.63(18) . . ?
N2 Dy1 Se1 144.23(18) . . ?
O1W Dy1 Dy1 35.65(13) . 2_668 ?
O1W Dy1 Dy1 34.20(13) 2_668 2_668 ?
N3 Dy1 Dy1 77.55(17) . 2_668 ?
N4 Dy1 Dy1 105.17(16) . 2_668 ?
N1 Dy1 Dy1 108.09(17) . 2_668 ?
N5 Dy1 Dy1 165.14(18) . 2_668 ?
N2 Dy1 Dy1 117.8(2) . 2_668 ?
Se1 Dy1 Dy1 88.83(2) . 2_668 ?
O2W Dy2 O2W 69.6(2) . 2_567 ?
O2W Dy2 N8 87.5(2) . . ?
O2W Dy2 N8 79.4(2) 2_567 . ?
O2W Dy2 N10 78.5(2) . . ?
O2W Dy2 N10 133.6(2) 2_567 . ?
N8 Dy2 N10 132.8(2) . . ?
O2W Dy2 N6 151.8(2) . . ?
O2W Dy2 N6 134.5(2) 2_567 . ?
N8 Dy2 N6 109.1(2) . . ?
N10 Dy2 N6 73.5(2) . . ?
O2W Dy2 N9 86.0(2) . . ?
O2W Dy2 N9 139.4(2) 2_567 . ?
N8 Dy2 N9 67.3(2) . . ?
N10 Dy2 N9 67.0(2) . . ?
N6 Dy2 N9 80.1(2) . . ?
O2W Dy2 N7 141.3(2) . . ?
O2W Dy2 N7 76.52(19) 2_567 . ?
N8 Dy2 N7 68.0(2) . . ?
N10 Dy2 N7 140.1(2) . . ?
N6 Dy2 N7 66.9(2) . . ?
N9 Dy2 N7 109.5(2) . . ?
O2W Dy2 Se7 99.38(14) . . ?
O2W Dy2 Se7 73.68(14) 2_567 . ?
N8 Dy2 Se7 147.57(16) . . ?
N10 Dy2 Se7 79.55(16) . . ?
N6 Dy2 Se7 78.96(16) . . ?
N9 Dy2 Se7 144.35(16) . . ?
N7 Dy2 Se7 88.19(15) . . ?
O2W Dy2 Dy2 35.18(14) . 2_567 ?
O2W Dy2 Dy2 34.40(12) 2_567 2_567 ?
N8 Dy2 Dy2 81.99(16) . 2_567 ?
N10 Dy2 Dy2 107.66(14) . 2_567 ?
N6 Dy2 Dy2 164.21(16) . 2_567 ?
N9 Dy2 Dy2 115.13(15) . 2_567 ?
N7 Dy2 Dy2 109.10(15) . 2_567 ?
Se7 Dy2 Dy2 85.73(2) . 2_567 ?
O3W Dy3 O3W 69.2(2) 2_556 . ?
O3W Dy3 N11 78.9(3) 2_556 . ?
O3W Dy3 N11 123.4(3) . . ?
O3W Dy3 N15 78.7(2) 2_556 . ?
O3W Dy3 N15 139.7(2) . . ?
N11 Dy3 N15 71.0(3) . . ?
O3W Dy3 N12 104.2(3) 2_556 . ?
O3W Dy3 N12 76.1(3) . . ?
N11 Dy3 N12 67.9(3) . . ?
N15 Dy3 N12 137.1(3) . . ?
O3W Dy3 N13 148.4(2) 2_556 . ?
O3W Dy3 N13 79.2(2) . . ?
N11 Dy3 N13 121.5(3) . . ?
N15 Dy3 N13 128.7(3) . . ?
N12 Dy3 N13 67.8(3) . . ?
O3W Dy3 N14 144.1(2) 2_556 . ?
O3W Dy3 N14 146.4(2) . . ?
N11 Dy3 N14 78.6(3) . . ?
N15 Dy3 N14 67.7(2) . . ?
N12 Dy3 N14 92.7(3) . . ?
N13 Dy3 N14 67.4(2) . . ?
O3W Dy3 Cl1 98.48(18) 2_556 . ?
O3W Dy3 Cl1 85.49(17) . . ?
N11 Dy3 Cl1 146.2(2) . . ?
N15 Dy3 Cl1 75.5(2) . . ?
N12 Dy3 Cl1 143.1(2) . . ?
N13 Dy3 Cl1 77.6(2) . . ?
N14 Dy3 Cl1 85.3(2) . . ?
O3W Dy3 Dy3 34.77(16) 2_556 2_556 ?
O3W Dy3 Dy3 34.48(14) . 2_556 ?
N11 Dy3 Dy3 102.6(2) . 2_556 ?
N15 Dy3 Dy3 110.30(16) . 2_556 ?
N12 Dy3 Dy3 90.1(2) . 2_556 ?
N13 Dy3 Dy3 113.62(19) . 2_556 ?
N14 Dy3 Dy3 177.20(18) . 2_556 ?
Cl1 Dy3 Dy3 92.37(8) . 2_556 ?
O4W Dy4 O4W 70.4(2) . 2_657 ?
O4W Dy4 N20 76.9(2) . . ?
O4W Dy4 N20 137.9(2) 2_657 . ?
O4W Dy4 N19 143.8(2) . . ?
O4W Dy4 N19 143.6(2) 2_657 . ?
N20 Dy4 N19 67.5(2) . . ?
O4W Dy4 N18 148.6(2) . . ?
O4W Dy4 N18 79.1(2) 2_657 . ?
N20 Dy4 N18 133.4(2) . . ?
N19 Dy4 N18 67.6(2) . . ?
O4W Dy4 N17 97.7(2) . . ?
O4W Dy4 N17 75.4(2) 2_657 . ?
N20 Dy4 N17 136.0(2) . . ?
N19 Dy4 N17 103.1(2) . . ?
N18 Dy4 N17 66.8(2) . . ?
O4W Dy4 N16 81.6(2) . . ?
O4W Dy4 N16 127.8(2) 2_657 . ?
N20 Dy4 N16 70.4(2) . . ?
N19 Dy4 N16 80.5(2) . . ?
N18 Dy4 N16 113.1(2) . . ?
N17 Dy4 N16 65.6(2) . . ?
O4W Dy4 Cl2 99.97(16) . . ?
O4W Dy4 Cl2 81.88(15) 2_657 . ?
N20 Dy4 Cl2 78.36(18) . . ?
N19 Dy4 Cl2 79.67(16) . . ?
N18 Dy4 Cl2 82.32(17) . . ?
N17 Dy4 Cl2 144.38(17) . . ?
N16 Dy4 Cl2 147.59(16) . . ?
O4W Dy4 Dy4 35.59(14) . 2_657 ?
O4W Dy4 Dy4 34.80(13) 2_657 2_657 ?
N20 Dy4 Dy4 108.76(15) . 2_657 ?
N19 Dy4 Dy4 170.45(16) . 2_657 ?
N18 Dy4 Dy4 113.56(15) . 2_657 ?
N17 Dy4 Dy4 85.72(18) . 2_657 ?
N16 Dy4 Dy4 106.84(16) . 2_657 ?
Cl2 Dy4 Dy4 91.01(5) . 2_657 ?
Sb1 Se1 Dy1 118.22(3) . . ?
Sb2 Se7 Dy2 122.74(3) . . ?
Dy1 O1W Dy1 110.2(2) . 2_668 ?
Dy1 O1W H1WA 109.5 . . ?
Dy1 O1W H1WA 103.6 2_668 . ?
Dy2 O2W Dy2 110.4(2) . 2_567 ?
Dy2 O2W H2WA 109.5 . . ?
Dy2 O2W H2WA 101.9 2_567 . ?
Dy3 O3W Dy3 110.8(2) 2_556 . ?
Dy3 O3W H3WA 73.5 2_556 . ?
Dy3 O3W H3WA 109.5 . . ?
Dy4 O4W Dy4 109.6(2) . 2_657 ?
Dy4 O4W H4WA 109.5 . . ?
Dy4 O4W H4WA 94.5 2_657 . ?
C1 N1 Dy1 114.2(5) . . ?
C1 N1 H1A 108.7 . . ?
Dy1 N1 H1A 108.7 . . ?
C1 N1 H1B 108.7 . . ?
Dy1 N1 H1B 108.7 . . ?
H1A N1 H1B 107.6 . . ?
C3 N2 C2 109.0(8) . . ?
C3 N2 Dy1 109.9(6) . . ?
C2 N2 Dy1 112.9(6) . . ?
C3 N2 H2A 108.3 . . ?
C2 N2 H2A 108.3 . . ?
Dy1 N2 H2A 108.3 . . ?
C5 N3 C4 112.2(7) . . ?
C5 N3 Dy1 110.8(6) . . ?
C4 N3 Dy1 116.8(5) . . ?
C5 N3 H3A 105.3 . . ?
C4 N3 H3A 105.3 . . ?
Dy1 N3 H3A 105.3 . . ?
C7 N4 C6 112.8(7) . . ?
C7 N4 Dy1 113.1(5) . . ?
C6 N4 Dy1 110.3(5) . . ?
C7 N4 H4A 106.7 . . ?
C6 N4 H4A 106.7 . . ?
Dy1 N4 H4A 106.7 . . ?
C8 N5 Dy1 113.9(5) . . ?
C8 N5 H5A 108.8 . . ?
Dy1 N5 H5A 108.8 . . ?
C8 N5 H5B 108.8 . . ?
Dy1 N5 H5B 108.8 . . ?
H5A N5 H5B 107.7 . . ?
C9 N6 Dy2 115.9(5) . . ?
C9 N6 H6A 108.3 . . ?
Dy2 N6 H6A 108.3 . . ?
C9 N6 H6B 108.3 . . ?
Dy2 N6 H6B 108.3 . . ?
H6A N6 H6B 107.4 . . ?
C10 N7 C11 113.3(6) . . ?
C10 N7 Dy2 112.2(5) . . ?
C11 N7 Dy2 111.2(5) . . ?
C10 N7 H7A 106.5 . . ?
C11 N7 H7A 106.5 . . ?
Dy2 N7 H7A 106.5 . . ?
C12 N8 C13 112.6(6) . . ?
C12 N8 Dy2 112.9(5) . . ?
C13 N8 Dy2 114.6(5) . . ?
C12 N8 H8A 105.2 . . ?
C13 N8 H8A 105.2 . . ?
Dy2 N8 H8A 105.2 . . ?
C15 N9 C14 112.2(6) . . ?
C15 N9 Dy2 113.8(5) . . ?
C14 N9 Dy2 110.9(5) . . ?
C15 N9 H9A 106.5 . . ?
C14 N9 H9A 106.5 . . ?
Dy2 N9 H9A 106.5 . . ?
C16 N10 Dy2 115.5(5) . . ?
C16 N10 H10A 108.4 . . ?
Dy2 N10 H10A 108.4 . . ?
C16 N10 H10B 108.4 . . ?
Dy2 N10 H10B 108.4 . . ?
H10A N10 H10B 107.5 . . ?
C17 N11 Dy3 107.9(8) . . ?
C17 N11 H11A 110.1 . . ?
Dy3 N11 H11A 110.1 . . ?
C17 N11 H11B 110.1 . . ?
Dy3 N11 H11B 110.1 . . ?
H11A N11 H11B 108.4 . . ?
C19 N12 C18 116.5(9) . . ?
C19 N12 Dy3 114.8(8) . . ?
C18 N12 Dy3 113.1(7) . . ?
C19 N12 H12A 103.4 . . ?
C18 N12 H12A 103.4 . . ?
Dy3 N12 H12A 103.4 . . ?
C20 N13 C21 89.4(9) . . ?
C20 N13 C21' 133.2(14) . . ?
C21 N13 C21' 52.3(12) . . ?
C20 N13 Dy3 114.4(8) . . ?
C21 N13 Dy3 114.2(9) . . ?
C21' N13 Dy3 106.3(11) . . ?
C23 N14 C22 110.6(8) . . ?
C23 N14 Dy3 110.0(5) . . ?
C22 N14 Dy3 112.6(6) . . ?
C23 N14 H14A 107.8 . . ?
C22 N14 H14A 107.8 . . ?
Dy3 N14 H14A 107.8 . . ?
C24 N15 Dy3 115.5(6) . . ?
C24 N15 H15A 108.4 . . ?
Dy3 N15 H15A 108.4 . . ?
C24 N15 H15B 108.4 . . ?
Dy3 N15 H15B 108.4 . . ?
H15A N15 H15B 107.5 . . ?
C25' N16 C25 44.2(11) . . ?
C25' N16 Dy4 118.4(8) . . ?
C25 N16 Dy4 109.1(7) . . ?
C27 N17 C26 110.8(7) . . ?
C27 N17 Dy4 115.3(6) . . ?
C26 N17 Dy4 117.6(5) . . ?
C27 N17 H17C 103.7 . . ?
C26 N17 H17C 103.7 . . ?
Dy4 N17 H17C 103.7 . . ?
C29 N18 C28 112.8(7) . . ?
C29 N18 Dy4 114.1(5) . . ?
C28 N18 Dy4 113.1(5) . . ?
C29 N18 H18A 105.3 . . ?
C28 N18 H18A 105.3 . . ?
Dy4 N18 H18A 105.3 . . ?
C30 N19 C31 110.9(6) . . ?
C30 N19 Dy4 112.0(5) . . ?
C31 N19 Dy4 112.8(5) . . ?
C30 N19 H19A 106.9 . . ?
C31 N19 H19A 106.9 . . ?
Dy4 N19 H19A 106.9 . . ?
C32 N20 Dy4 114.8(5) . . ?
C32 N20 H20A 108.6 . . ?
Dy4 N20 H20A 108.6 . . ?
C32 N20 H20B 108.6 . . ?
Dy4 N20 H20B 108.6 . . ?
H20A N20 H20B 107.5 . . ?
C2 C1 N1 112.6(8) . . ?
C2 C1 H1C 109.1 . . ?
N1 C1 H1C 109.1 . . ?
C2 C1 H1D 109.1 . . ?
N1 C1 H1D 109.1 . . ?
H1C C1 H1D 107.8 . . ?
C1 C2 N2 111.3(9) . . ?
C1 C2 H2B 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2C 109.4 . . ?
N2 C2 H2C 109.4 . . ?
H2B C2 H2C 108.0 . . ?
C4 C3 N2 108.8(8) . . ?
C4 C3 H3B 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C4 C3 H3C 109.9 . . ?
N2 C3 H3C 109.9 . . ?
H3B C3 H3C 108.3 . . ?
N3 C4 C3 109.4(8) . . ?
N3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
N3 C4 H4C 109.8 . . ?
C3 C4 H4C 109.8 . . ?
H4B C4 H4C 108.2 . . ?
N3 C5 C6 110.1(7) . . ?
N3 C5 H5C 109.6 . . ?
C6 C5 H5C 109.6 . . ?
N3 C5 H5D 109.6 . . ?
C6 C5 H5D 109.6 . . ?
H5C C5 H5D 108.2 . . ?
N4 C6 C5 109.4(7) . . ?
N4 C6 H6C 109.8 . . ?
C5 C6 H6C 109.8 . . ?
N4 C6 H6D 109.8 . . ?
C5 C6 H6D 109.8 . . ?
H6C C6 H6D 108.2 . . ?
N4 C7 C8 110.5(7) . . ?
N4 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7B C7 H7C 108.1 . . ?
N5 C8 C7 110.6(7) . . ?
N5 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8B C8 H8C 108.1 . . ?
N6 C9 C10 111.4(7) . . ?
N6 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N6 C9 H9C 109.4 . . ?
C10 C9 H9C 109.4 . . ?
H9B C9 H9C 108.0 . . ?
N7 C10 C9 110.1(7) . . ?
N7 C10 H10C 109.6 . . ?
C9 C10 H10C 109.6 . . ?
N7 C10 H10D 109.6 . . ?
C9 C10 H10D 109.6 . . ?
H10C C10 H10D 108.2 . . ?
N7 C11 C12 108.7(7) . . ?
N7 C11 H11C 110.0 . . ?
C12 C11 H11C 110.0 . . ?
N7 C11 H11D 110.0 . . ?
C12 C11 H11D 110.0 . . ?
H11C C11 H11D 108.3 . . ?
N8 C12 C11 109.8(7) . . ?
N8 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
N8 C12 H12C 109.7 . . ?
C11 C12 H12C 109.7 . . ?
H12B C12 H12C 108.2 . . ?
N8 C13 C14 110.3(7) . . ?
N8 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N8 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N9 C14 C13 108.9(7) . . ?
N9 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
N9 C14 H14C 109.9 . . ?
C13 C14 H14C 109.9 . . ?
H14B C14 H14C 108.3 . . ?
N9 C15 C16 109.5(7) . . ?
N9 C15 H15C 109.8 . . ?
C16 C15 H15C 109.8 . . ?
N9 C15 H15D 109.8 . . ?
C16 C15 H15D 109.8 . . ?
H15C C15 H15D 108.2 . . ?
N10 C16 C15 108.3(6) . . ?
N10 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
N10 C16 H16C 110.0 . . ?
C15 C16 H16C 110.0 . . ?
H16B C16 H16C 108.4 . . ?
N11 C17 C18 107.9(11) . . ?
N11 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
N11 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
N12 C18 C17 113.1(10) . . ?
N12 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
N12 C18 H18C 109.0 . . ?
C17 C18 H18C 109.0 . . ?
H18B C18 H18C 107.8 . . ?
N12 C19 C20 113.5(10) . . ?
N12 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
N12 C19 H19C 108.9 . . ?
C20 C19 H19C 108.9 . . ?
H19B C19 H19C 107.7 . . ?
N13 C20 C19 111.3(10) . . ?
N13 C20 H20C 109.4 . . ?
C19 C20 H20C 109.4 . . ?
N13 C20 H20D 109.4 . . ?
C19 C20 H20D 109.4 . . ?
H20C C20 H20D 108.0 . . ?
N14 C22 C21' 114.5(12) . . ?
N14 C22 C21 112.5(11) . . ?
C21' C22 C21 50.8(12) . . ?
N14 C23 C24 111.7(8) . . ?
N14 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N14 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
N15 C24 C23 108.6(8) . . ?
N15 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
N15 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
N17 C26 C25' 114.0(11) . . ?
N17 C26 C25 110.5(9) . . ?
C25' C26 C25 42.8(10) . . ?
N17 C27 C28 111.2(8) . . ?
N17 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N17 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N18 C28 C27 109.8(7) . . ?
N18 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
N18 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N18 C29 C30 110.7(7) . . ?
N18 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
N18 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N19 C30 C29 109.6(7) . . ?
N19 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
N19 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
N19 C31 C32 108.4(6) . . ?
N19 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
N19 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
N20 C32 C31 110.0(7) . . ?
N20 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
N20 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N13 C21 C22 109.1(10) . . ?
N13 C21' C22 108.9(11) . . ?
N16 C25 C26 110.5(9) . . ?
N16 C25' C26 112.1(10) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.379
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.239
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIf
_database_code_depnum_ccdc_archive 'CCDC 1042337'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 H48 N10 O2 Sb2 Se8 Tm2, C16 H48 Cl2 N10 O2 Tm2 '
_chemical_formula_sum            'C32 H96 Cl2 N20 O4 Sb2 Se8 Tm4'
_chemical_formula_weight         2447.11

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0718(3)
_cell_length_b                   16.1142(4)
_cell_length_c                   16.8028(5)
_cell_angle_alpha                94.623(2)
_cell_angle_beta                 91.441(2)
_cell_angle_gamma                90.077(2)
_cell_volume                     3256.93(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    10.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4392
_exptl_absorpt_correction_T_max  0.5701
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22446
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11602
_reflns_number_gt                9797
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0329P)²+11.2560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11602
_refine_ls_number_parameters     649
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.005
_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
Tm1 Tm 0.37661(3) 1.01660(2) 0.93578(2) 0.01351(9) Uani 1 1 d . . .
Tm2 Tm 0.07925(3) 1.04911(2) 0.42391(2) 0.01270(9) Uani 1 1 d . . .
Tm3 Tm 0.86888(3) 0.46346(2) 0.03820(2) 0.01878(10) Uani 1 1 d . . .
Tm4 Tm 0.43554(3) 0.57170(2) 0.43419(2) 0.01247(9) Uani 1 1 d . . .
Sb2 Sb 0.40489(5) 0.79990(3) 0.72667(3) 0.01634(13) Uani 1 1 d . . .
Sb1 Sb 0.07048(5) 0.81380(3) 0.22124(3) 0.01853(13) Uani 1 1 d . . .
Se1 Se 0.38767(7) 0.83500(5) 0.87327(5) 0.0211(2) Uani 1 1 d . . .
Se2 Se 0.60187(7) 0.79105(5) 0.69307(6) 0.0254(2) Uani 1 1 d . . .
Se3 Se 0.30769(8) 0.66573(5) 0.69875(6) 0.0261(2) Uani 1 1 d . . .
Se4 Se 0.31533(8) 0.90851(5) 0.65116(5) 0.0242(2) Uani 1 1 d . . .
Se5 Se -0.03365(7) 0.92208(5) 0.30376(5) 0.0202(2) Uani 1 1 d . . .
Se6 Se 0.09782(8) 0.69068(6) 0.29638(6) 0.0322(2) Uani 1 1 d . . .
Se7 Se -0.04532(8) 0.77837(5) 0.09958(5) 0.0266(2) Uani 1 1 d . . .
Se8 Se 0.25252(8) 0.86967(6) 0.18701(5) 0.0300(2) Uani 1 1 d . . .
Cl2 Cl 0.63537(18) 0.62787(13) 0.39575(14) 0.0266(5) Uani 1 1 d . . .
Cl4 Cl 0.7500(3) 0.55456(16) -0.06010(17) 0.0534(9) Uani 1 1 d . . .
N1 N 0.4441(6) 1.0355(4) 0.7988(4) 0.0245(15) Uani 1 1 d U . .
H1D H 0.5186 1.0347 0.8002 0.029 Uiso 1 1 calc R . .
H1E H 0.4205 0.9921 0.7656 0.029 Uiso 1 1 calc R . .
N2 N 0.3425(7) 1.1635(4) 0.8955(4) 0.0304(15) Uani 1 1 d U . .
H2D H 0.2692 1.1682 0.8827 0.036 Uiso 1 1 calc R . .
N3 N 0.3470(6) 1.1191(4) 1.0518(4) 0.0259(15) Uani 1 1 d U . .
H3D H 0.4145 1.1257 1.0769 0.031 Uiso 1 1 calc R . .
N4 N 0.2149(6) 0.9725(5) 1.0116(4) 0.0249(14) Uani 1 1 d U . .
H4D H 0.2402 0.9320 1.0420 0.030 Uiso 1 1 calc R . .
N5 N 0.2059(6) 0.9995(5) 0.8491(4) 0.0258(14) Uani 1 1 d U . .
H5C H 0.1983 1.0449 0.8216 0.031 Uiso 1 1 calc R . .
H5D H 0.2152 0.9555 0.8134 0.031 Uiso 1 1 calc R . .
N6 N 0.1510(6) 1.0916(4) 0.2938(4) 0.0213(13) Uani 1 1 d U . .
H6C H 0.2232 1.1047 0.3011 0.026 Uiso 1 1 calc R . .
H6D H 0.1464 1.0472 0.2577 0.026 Uiso 1 1 calc R . .
N7 N -0.0410(6) 1.1590(4) 0.3648(4) 0.0177(13) Uani 1 1 d U . .
H7C H -0.1126 1.1440 0.3715 0.021 Uiso 1 1 calc R . .
N8 N 0.0599(6) 1.1747(4) 0.5196(4) 0.0184(13) Uani 1 1 d U . .
H8C H 0.0367 1.1548 0.5656 0.022 Uiso 1 1 calc R . .
N9 N 0.2657(6) 1.1095(4) 0.4715(4) 0.0185(13) Uani 1 1 d U . .
H9C H 0.2844 1.1459 0.4354 0.022 Uiso 1 1 calc R . .
N10 N 0.2365(6) 0.9543(4) 0.3877(4) 0.0204(14) Uani 1 1 d U . .
H10C H 0.2339 0.9109 0.4181 0.024 Uiso 1 1 calc R . .
H10D H 0.2263 0.9341 0.3365 0.024 Uiso 1 1 calc R . .
N11 N 0.9134(8) 0.3192(6) 0.0750(6) 0.0584(19) Uani 1 1 d DU . .
H11C H 0.8576 0.2994 0.1026 0.070 Uiso 1 1 calc R . .
H11D H 0.9225 0.2851 0.0306 0.070 Uiso 1 1 calc R . .
N12 N 0.9585(8) 0.4621(5) 0.1750(6) 0.0614(18) Uani 1 1 d DU . .
H12C H 1.0230 0.4902 0.1700 0.074 Uiso 1 1 calc R . .
N13 N 0.7818(7) 0.5694(6) 0.1345(5) 0.0550(19) Uani 1 1 d DU . .
H13C H 0.7665 0.6167 0.1101 0.066 Uiso 1 1 calc R . .
N14 N 0.6816(6) 0.4150(5) 0.0839(5) 0.0391(16) Uani 1 1 d DU . .
H14C H 0.6943 0.3751 0.1184 0.047 Uiso 1 1 calc R . .
N15 N 0.7803(7) 0.3582(5) -0.0616(5) 0.0416(18) Uani 1 1 d DU . .
H15C H 0.7607 0.3839 -0.1054 0.050 Uiso 1 1 calc R . .
H15D H 0.8312 0.3195 -0.0761 0.050 Uiso 1 1 calc R . .
N16 N 0.2450(6) 0.6074(4) 0.4885(5) 0.0281(15) Uani 1 1 d U . .
H16C H 0.2528 0.6427 0.5326 0.034 Uiso 1 1 calc R . .
H16D H 0.2054 0.6334 0.4518 0.034 Uiso 1 1 calc R . .
N17 N 0.2901(6) 0.4561(5) 0.4041(5) 0.0338(15) Uani 1 1 d U . .
H17C H 0.3183 0.4113 0.4272 0.041 Uiso 1 1 calc R . .
N18 N 0.4323(6) 0.5161(4) 0.2892(4) 0.0269(14) Uani 1 1 d U . .
H18C H 0.5046 0.5115 0.2754 0.032 Uiso 1 1 calc R . .
N19 N 0.3786(6) 0.6808(4) 0.3434(4) 0.0190(13) Uani 1 1 d U . .
H19C H 0.3032 0.6812 0.3413 0.023 Uiso 1 1 calc R . .
N20 N 0.4419(6) 0.7144(4) 0.5041(4) 0.0232(15) Uani 1 1 d U . .
H20C H 0.4091 0.7128 0.5515 0.028 Uiso 1 1 calc R . .
H20D H 0.5133 0.7287 0.5141 0.028 Uiso 1 1 calc R . .
O1 O 0.4485(4) 0.9458(3) 1.0378(3) 0.0158(12) Uani 1 1 d . . .
H1A H 0.4618 0.9800 1.0781 0.024 Uiso 1 1 d R . .
O2 O -0.0925(4) 1.0245(3) 0.4695(3) 0.0154(12) Uani 1 1 d . . .
H2A H -0.1012 1.0538 0.5133 0.023 Uiso 1 1 d R . .
O3 O 1.0075(5) 0.4320(3) -0.0430(3) 0.0258(14) Uani 1 1 d . . .
H3A H 1.0540 0.4022 -0.0196 0.039 Uiso 1 1 d R . .
O4 O 0.5324(4) 0.4534(3) 0.4397(3) 0.0165(12) Uani 1 1 d . . .
H4A H 0.4895 0.4150 0.4524 0.025 Uiso 1 1 d R . .
C1 C 0.4062(9) 1.1144(6) 0.7659(6) 0.0366(18) Uani 1 1 d U . .
H1B H 0.4548 1.1277 0.7235 0.044 Uiso 1 1 calc R . .
H1C H 0.3320 1.1066 0.7430 0.044 Uiso 1 1 calc R . .
C2 C 0.4061(9) 1.1823(6) 0.8262(6) 0.0413(19) Uani 1 1 d U . .
H2B H 0.3749 1.2310 0.8038 0.050 Uiso 1 1 calc R . .
H2C H 0.4819 1.1954 0.8433 0.050 Uiso 1 1 calc R . .
C3 C 0.3694(8) 1.2249(6) 0.9623(6) 0.0353(18) Uani 1 1 d U . .
H3B H 0.3457 1.2797 0.9490 0.042 Uiso 1 1 calc R . .
H3C H 0.4489 1.2266 0.9722 0.042 Uiso 1 1 calc R . .
C4 C 0.3129(8) 1.2024(5) 1.0347(6) 0.0321(17) Uani 1 1 d U . .
H4B H 0.3326 1.2419 1.0796 0.039 Uiso 1 1 calc R . .
H4C H 0.2332 1.2040 1.0261 0.039 Uiso 1 1 calc R . .
C5 C 0.2758(7) 1.0837(6) 1.1094(5) 0.0289(17) Uani 1 1 d U . .
H5A H 0.2509 1.1276 1.1476 0.035 Uiso 1 1 calc R . .
H5B H 0.3177 1.0440 1.1384 0.035 Uiso 1 1 calc R . .
C6 C 0.1773(7) 1.0410(6) 1.0680(5) 0.0287(16) Uani 1 1 d U . .
H6A H 0.1300 1.0190 1.1072 0.034 Uiso 1 1 calc R . .
H6B H 0.1348 1.0806 1.0394 0.034 Uiso 1 1 calc R . .
C7 C 0.1249(7) 0.9335(6) 0.9584(5) 0.0278(17) Uani 1 1 d U . .
H7A H 0.1473 0.8784 0.9373 0.033 Uiso 1 1 calc R . .
H7B H 0.0581 0.9279 0.9884 0.033 Uiso 1 1 calc R . .
C8 C 0.1034(7) 0.9874(6) 0.8916(5) 0.0275(18) Uani 1 1 d U . .
H8A H 0.0478 0.9616 0.8550 0.033 Uiso 1 1 calc R . .
H8B H 0.0753 1.0409 0.9127 0.033 Uiso 1 1 calc R . .
C9 C 0.0938(7) 1.1628(5) 0.2591(5) 0.0238(17) Uani 1 1 d U . .
H9A H 0.1022 1.1588 0.2017 0.029 Uiso 1 1 calc R . .
H9B H 0.1269 1.2148 0.2811 0.029 Uiso 1 1 calc R . .
C10 C -0.0266(7) 1.1613(5) 0.2781(5) 0.0216(16) Uani 1 1 d U . .
H10A H -0.0624 1.2105 0.2599 0.026 Uiso 1 1 calc R . .
H10B H -0.0615 1.1127 0.2502 0.026 Uiso 1 1 calc R . .
C11 C -0.0249(8) 1.2410(5) 0.4088(5) 0.0240(15) Uani 1 1 d U . .
H11A H -0.0824 1.2789 0.3932 0.029 Uiso 1 1 calc R . .
H11B H 0.0463 1.2640 0.3964 0.029 Uiso 1 1 calc R . .
C12 C -0.0296(7) 1.2311(5) 0.4957(5) 0.0233(16) Uani 1 1 d U . .
H12A H -0.0210 1.2850 0.5254 0.028 Uiso 1 1 calc R . .
H12B H -0.1010 1.2083 0.5079 0.028 Uiso 1 1 calc R . .
C13 C 0.1622(7) 1.2206(5) 0.5423(5) 0.0244(16) Uani 1 1 d U . .
H13A H 0.1537 1.2522 0.5934 0.029 Uiso 1 1 calc R . .
H13B H 0.1782 1.2593 0.5028 0.029 Uiso 1 1 calc R . .
C14 C 0.2566(7) 1.1594(5) 0.5480(5) 0.0224(16) Uani 1 1 d U . .
H14A H 0.3254 1.1893 0.5608 0.027 Uiso 1 1 calc R . .
H14B H 0.2431 1.1232 0.5902 0.027 Uiso 1 1 calc R . .
C15 C 0.3556(7) 1.0484(5) 0.4716(5) 0.0233(16) Uani 1 1 d U . .
H15A H 0.3503 1.0164 0.5179 0.028 Uiso 1 1 calc R . .
H15B H 0.4266 1.0769 0.4747 0.028 Uiso 1 1 calc R . .
C16 C 0.3475(7) 0.9913(5) 0.3967(5) 0.0216(15) Uani 1 1 d U . .
H16A H 0.3625 1.0222 0.3509 0.026 Uiso 1 1 calc R . .
H16B H 0.4024 0.9476 0.3989 0.026 Uiso 1 1 calc R . .
C17 C 1.0136(10) 0.3229(8) 0.1230(7) 0.073(2) Uani 1 1 d DU . .
H17A H 1.0740 0.3433 0.0929 0.088 Uiso 1 1 calc R . .
H17B H 1.0327 0.2677 0.1379 0.088 Uiso 1 1 calc R . .
C18 C 0.9963(10) 0.3809(6) 0.1975(7) 0.066(2) Uani 1 1 d DU . .
H18A H 1.0653 0.3874 0.2283 0.080 Uiso 1 1 calc R . .
H18B H 0.9416 0.3572 0.2305 0.080 Uiso 1 1 calc R . .
C19 C 0.9035(11) 0.5122(7) 0.2368(7) 0.072(2) Uani 1 1 d DU . .
H19A H 0.9574 0.5292 0.2788 0.086 Uiso 1 1 calc R . .
H19B H 0.8480 0.4783 0.2597 0.086 Uiso 1 1 calc R . .
C20 C 0.8479(10) 0.5895(7) 0.2081(6) 0.067(2) Uani 1 1 d DU . .
H20A H 0.8002 0.6137 0.2494 0.080 Uiso 1 1 calc R . .
H20B H 0.9040 0.6304 0.1985 0.080 Uiso 1 1 calc R . .
C21 C 0.6837(9) 0.5420(7) 0.1749(7) 0.0626(18) Uani 1 1 d DU . .
H21A H 0.7071 0.5178 0.2236 0.075 Uiso 1 1 calc R . .
H21B H 0.6382 0.5901 0.1898 0.075 Uiso 1 1 calc R . .
C22 C 0.6165(8) 0.4805(6) 0.1252(6) 0.0465(18) Uani 1 1 d DU . .
H22A H 0.5743 0.5091 0.0859 0.056 Uiso 1 1 calc R . .
H22B H 0.5640 0.4552 0.1588 0.056 Uiso 1 1 calc R . .
C23 C 0.6142(8) 0.3774(6) 0.0169(5) 0.043(2) Uani 1 1 d DU . .
H23A H 0.5864 0.4207 -0.0152 0.052 Uiso 1 1 calc R . .
H23B H 0.5512 0.3489 0.0369 0.052 Uiso 1 1 calc R . .
C24 C 0.6828(8) 0.3160(6) -0.0344(6) 0.0417(19) Uani 1 1 d DU . .
H24A H 0.7056 0.2703 -0.0036 0.050 Uiso 1 1 calc R . .
H24B H 0.6386 0.2933 -0.0801 0.050 Uiso 1 1 calc R . .
C25 C 0.1855(9) 0.5344(6) 0.5077(7) 0.049(2) Uani 1 1 d U . .
H25A H 0.2212 0.5119 0.5537 0.059 Uiso 1 1 calc R . .
H25B H 0.1105 0.5499 0.5219 0.059 Uiso 1 1 calc R . .
C26 C 0.1820(9) 0.4721(6) 0.4423(7) 0.043(2) Uani 1 1 d U . .
H26A H 0.1291 0.4889 0.4023 0.052 Uiso 1 1 calc R . .
H26B H 0.1554 0.4205 0.4611 0.052 Uiso 1 1 calc R . .
C27 C 0.2756(8) 0.4281(6) 0.3194(6) 0.0325(17) Uani 1 1 d U . .
H27A H 0.2220 0.4635 0.2948 0.039 Uiso 1 1 calc R . .
H27B H 0.2469 0.3717 0.3144 0.039 Uiso 1 1 calc R . .
C28 C 0.3853(8) 0.4308(5) 0.2758(6) 0.0297(17) Uani 1 1 d U . .
H28A H 0.4367 0.3909 0.2960 0.036 Uiso 1 1 calc R . .
H28B H 0.3727 0.4165 0.2191 0.036 Uiso 1 1 calc R . .
C29 C 0.3819(8) 0.5723(5) 0.2345(6) 0.0299(15) Uani 1 1 d U . .
H29A H 0.3019 0.5668 0.2343 0.036 Uiso 1 1 calc R . .
H29B H 0.4068 0.5581 0.1806 0.036 Uiso 1 1 calc R . .
C30 C 0.4152(8) 0.6612(5) 0.2615(5) 0.0236(16) Uani 1 1 d U . .
H30A H 0.4950 0.6673 0.2595 0.028 Uiso 1 1 calc R . .
H30B H 0.3813 0.6993 0.2263 0.028 Uiso 1 1 calc R . .
C31 C 0.4145(8) 0.7646(5) 0.3737(5) 0.0240(15) Uani 1 1 d U . .
H31A H 0.3767 0.8056 0.3437 0.029 Uiso 1 1 calc R . .
H31B H 0.4935 0.7705 0.3667 0.029 Uiso 1 1 calc R . .
C32 C 0.3886(8) 0.7796(5) 0.4606(5) 0.0225(15) Uani 1 1 d U . .
H32A H 0.4161 0.8339 0.4813 0.027 Uiso 1 1 calc R . .
H32B H 0.3091 0.7782 0.4674 0.027 Uiso 1 1 calc R . .


_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
Tm1 O1 2.219(5) 2_677 ?
Tm1 O1 2.288(5) . ?
Tm1 N3 2.485(7) . ?
Tm1 N4 2.491(7) . ?
Tm1 N5 2.495(7) . ?
Tm1 N1 2.501(7) . ?
Tm1 N2 2.545(7) . ?
Tm1 Se1 3.0327(9) . ?
Tm1 Tm1 3.6994(7) 2_677 ?
Tm2 O2 2.228(5) 2_576 ?
Tm2 O2 2.273(5) . ?
Tm2 N10 2.494(7) . ?
Tm2 N8 2.497(6) . ?
Tm2 N6 2.517(7) . ?
Tm2 N9 2.536(6) . ?
Tm2 N7 2.539(7) . ?
Tm2 Se5 3.0513(8) . ?
Tm2 Tm2 3.6870(7) 2_576 ?
Tm3 O3 2.219(6) . ?
Tm3 O3 2.244(6) 2_765 ?
Tm3 N15 2.505(7) . ?
Tm3 N13 2.507(9) . ?
Tm3 N11 2.508(9) . ?
Tm3 N12 2.518(10) . ?
Tm3 N14 2.548(8) . ?
Tm3 Cl4 2.687(3) . ?
Tm3 Tm3 3.6734(8) 2_765 ?
Tm4 O4 2.213(5) 2_666 ?
Tm4 O4 2.245(5) . ?
Tm4 N20 2.497(6) . ?
Tm4 N19 2.505(7) . ?
Tm4 N18 2.527(7) . ?
Tm4 N16 2.545(7) . ?
Tm4 N17 2.569(7) . ?
Tm4 Cl2 2.687(2) . ?
Tm4 Tm4 3.6489(7) 2_666 ?
Sb2 Se2 2.4594(10) . ?
Sb2 Se3 2.4644(9) . ?
Sb2 Se4 2.4771(10) . ?
Sb2 Se1 2.4964(10) . ?
Sb1 Se6 2.4544(11) . ?
Sb1 Se8 2.4723(11) . ?
Sb1 Se7 2.4749(10) . ?
Sb1 Se5 2.5002(10) . ?
N1 C1 1.496(11) . ?
N2 C2 1.463(12) . ?
N2 C3 1.465(11) . ?
N3 C4 1.454(11) . ?
N3 C5 1.460(11) . ?
N4 C6 1.475(11) . ?
N4 C7 1.495(11) . ?
N5 C8 1.466(10) . ?
N6 C9 1.490(10) . ?
N7 C11 1.470(10) . ?
N7 C10 1.475(10) . ?
N8 C13 1.465(10) . ?
N8 C12 1.481(11) . ?
N9 C15 1.467(11) . ?
N9 C14 1.466(10) . ?
N10 C16 1.466(10) . ?
N11 C17 1.435(9) . ?
N12 C19 1.439(8) . ?
N12 C18 1.462(8) . ?
N13 C21 1.466(8) . ?
N13 C20 1.469(8) . ?
N14 C22 1.458(8) . ?
N14 C23 1.462(8) . ?
N15 C24 1.460(8) . ?
N16 C25 1.440(12) . ?
N17 C27 1.463(12) . ?
N17 C26 1.482(12) . ?
N18 C29 1.464(11) . ?
N18 C28 1.484(11) . ?
N19 C31 1.465(10) . ?
N19 C30 1.467(10) . ?
N20 C32 1.467(10) . ?
O1 Tm1 2.219(5) 2_677 ?
O2 Tm2 2.228(5) 2_576 ?
O3 Tm3 2.244(6) 2_765 ?
O4 Tm4 2.213(5) 2_666 ?
C1 C2 1.430(13) . ?
C3 C4 1.480(13) . ?
C5 C6 1.500(12) . ?
C7 C8 1.492(12) . ?
C9 C10 1.496(11) . ?
C11 C12 1.484(12) . ?
C13 C14 1.514(12) . ?
C15 C16 1.500(11) . ?
C17 C18 1.519(9) . ?
C19 C20 1.524(9) . ?
C21 C22 1.473(8) . ?
C23 C24 1.520(8) . ?
C25 C26 1.428(13) . ?
C27 C28 1.531(13) . ?
C29 C30 1.518(11) . ?
C31 C32 1.502(12) . ?

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
O1 Tm1 O1 69.7(2) 2_677 . ?
O1 Tm1 N3 81.1(2) 2_677 . ?
O1 Tm1 N3 79.2(2) . . ?
O1 Tm1 N4 137.3(2) 2_677 . ?
O1 Tm1 N4 74.0(2) . . ?
N3 Tm1 N4 70.6(2) . . ?
O1 Tm1 N5 154.1(2) 2_677 . ?
O1 Tm1 N5 133.8(2) . . ?
N3 Tm1 N5 111.1(2) . . ?
N4 Tm1 N5 68.3(2) . . ?
O1 Tm1 N1 78.6(2) 2_677 . ?
O1 Tm1 N1 131.9(2) . . ?
N3 Tm1 N1 131.0(2) . . ?
N4 Tm1 N1 143.9(2) . . ?
N5 Tm1 N1 76.2(2) . . ?
O1 Tm1 N2 87.5(2) 2_677 . ?
O1 Tm1 N2 141.8(2) . . ?
N3 Tm1 N2 67.0(2) . . ?
N4 Tm1 N2 108.7(2) . . ?
N5 Tm1 N2 77.2(2) . . ?
N1 Tm1 N2 68.0(2) . . ?
O1 Tm1 Se1 104.96(14) 2_677 . ?
O1 Tm1 Se1 73.41(13) . . ?
N3 Tm1 Se1 147.39(17) . . ?
N4 Tm1 Se1 85.02(17) . . ?
N5 Tm1 Se1 77.51(17) . . ?
N1 Tm1 Se1 81.27(16) . . ?
N2 Tm1 Se1 143.95(17) . . ?
O1 Tm1 Tm1 35.44(14) 2_677 2_677 ?
O1 Tm1 Tm1 34.23(12) . 2_677 ?
N3 Tm1 Tm1 77.93(17) . 2_677 ?
N4 Tm1 Tm1 105.72(17) . 2_677 ?
N5 Tm1 Tm1 165.30(17) . 2_677 ?
N1 Tm1 Tm1 107.14(17) . 2_677 ?
N2 Tm1 Tm1 117.40(18) . 2_677 ?
Se1 Tm1 Tm1 88.76(2) . 2_677 ?
O2 Tm2 O2 70.0(2) 2_576 . ?
O2 Tm2 N10 78.5(2) 2_576 . ?
O2 Tm2 N10 132.0(2) . . ?
O2 Tm2 N8 86.8(2) 2_576 . ?
O2 Tm2 N8 80.5(2) . . ?
N10 Tm2 N8 133.7(2) . . ?
O2 Tm2 N6 151.4(2) 2_576 . ?
O2 Tm2 N6 134.1(2) . . ?
N10 Tm2 N6 73.2(2) . . ?
N8 Tm2 N6 109.7(2) . . ?
O2 Tm2 N9 85.2(2) 2_576 . ?
O2 Tm2 N9 140.8(2) . . ?
N10 Tm2 N9 67.3(2) . . ?
N8 Tm2 N9 67.9(2) . . ?
N6 Tm2 N9 80.1(2) . . ?
O2 Tm2 N7 140.9(2) 2_576 . ?
O2 Tm2 N7 76.1(2) . . ?
N10 Tm2 N7 140.3(2) . . ?
N8 Tm2 N7 68.6(2) . . ?
N6 Tm2 N7 67.6(2) . . ?
N9 Tm2 N7 110.8(2) . . ?
O2 Tm2 Se5 100.46(13) 2_576 . ?
O2 Tm2 Se5 72.68(13) . . ?
N10 Tm2 Se5 78.66(15) . . ?
N8 Tm2 Se5 147.57(16) . . ?
N6 Tm2 Se5 78.31(16) . . ?
N9 Tm2 Se5 143.70(15) . . ?
N7 Tm2 Se5 87.24(14) . . ?
O2 Tm2 Tm2 35.42(14) 2_576 2_576 ?
O2 Tm2 Tm2 34.61(14) . 2_576 ?
N10 Tm2 Tm2 106.97(16) . 2_576 ?
N8 Tm2 Tm2 82.24(16) . 2_576 ?
N6 Tm2 Tm2 163.74(16) . 2_576 ?
N9 Tm2 Tm2 115.31(16) . 2_576 ?
N7 Tm2 Tm2 108.76(15) . 2_576 ?
Se5 Tm2 Tm2 85.76(2) . 2_576 ?
O3 Tm3 O3 69.2(2) . 2_765 ?
O3 Tm3 N15 78.2(2) . . ?
O3 Tm3 N15 139.6(2) 2_765 . ?
O3 Tm3 N13 147.4(2) . . ?
O3 Tm3 N13 78.2(2) 2_765 . ?
N15 Tm3 N13 130.0(3) . . ?
O3 Tm3 N11 79.7(3) . . ?
O3 Tm3 N11 124.0(3) 2_765 . ?
N15 Tm3 N11 70.1(3) . . ?
N13 Tm3 N11 121.9(3) . . ?
O3 Tm3 N12 103.3(3) . . ?
O3 Tm3 N12 76.0(3) 2_765 . ?
N15 Tm3 N12 136.2(3) . . ?
N13 Tm3 N12 69.2(3) . . ?
N11 Tm3 N12 67.2(3) . . ?
O3 Tm3 N14 144.4(2) . . ?
O3 Tm3 N14 146.1(2) 2_765 . ?
N15 Tm3 N14 68.2(2) . . ?
N13 Tm3 N14 68.0(2) . . ?
N11 Tm3 N14 78.5(3) . . ?
N12 Tm3 N14 93.6(3) . . ?
O3 Tm3 Cl4 97.51(18) . . ?
O3 Tm3 Cl4 85.49(17) 2_765 . ?
N15 Tm3 Cl4 75.5(2) . . ?
N13 Tm3 Cl4 78.0(2) . . ?
N11 Tm3 Cl4 145.4(2) . . ?
N12 Tm3 Cl4 144.8(2) . . ?
N14 Tm3 Cl4 85.2(2) . . ?
O3 Tm3 Tm3 34.83(14) . 2_765 ?
O3 Tm3 Tm3 34.39(14) 2_765 2_765 ?
N15 Tm3 Tm3 109.94(17) . 2_765 ?
N13 Tm3 Tm3 112.59(18) . 2_765 ?
N11 Tm3 Tm3 103.5(2) . 2_765 ?
N12 Tm3 Tm3 89.5(2) . 2_765 ?
N14 Tm3 Tm3 176.75(19) . 2_765 ?
Cl4 Tm3 Tm3 91.77(7) . 2_765 ?
O4 Tm4 O4 70.1(2) 2_666 . ?
O4 Tm4 N20 77.3(2) 2_666 . ?
O4 Tm4 N20 136.4(2) . . ?
O4 Tm4 N19 144.41(19) 2_666 . ?
O4 Tm4 N19 143.2(2) . . ?
N20 Tm4 N19 68.0(2) . . ?
O4 Tm4 N18 147.5(2) 2_666 . ?
O4 Tm4 N18 78.4(2) . . ?
N20 Tm4 N18 134.0(2) . . ?
N19 Tm4 N18 68.1(2) . . ?
O4 Tm4 N16 81.3(2) 2_666 . ?
O4 Tm4 N16 129.0(2) . . ?
N20 Tm4 N16 71.0(2) . . ?
N19 Tm4 N16 80.3(2) . . ?
N18 Tm4 N16 114.0(2) . . ?
O4 Tm4 N17 96.0(2) 2_666 . ?
O4 Tm4 N17 75.9(2) . . ?
N20 Tm4 N17 136.9(2) . . ?
N19 Tm4 N17 103.7(2) . . ?
N18 Tm4 N17 67.8(2) . . ?
N16 Tm4 N17 65.9(2) . . ?
O4 Tm4 Cl2 100.65(14) 2_666 . ?
O4 Tm4 Cl2 80.96(14) . . ?
N20 Tm4 Cl2 77.40(18) . . ?
N19 Tm4 Cl2 79.76(17) . . ?
N18 Tm4 Cl2 81.96(18) . . ?
N16 Tm4 Cl2 147.14(16) . . ?
N17 Tm4 Cl2 144.82(18) . . ?
O4 Tm4 Tm4 35.36(13) 2_666 2_666 ?
O4 Tm4 Tm4 34.79(13) . 2_666 ?
N20 Tm4 Tm4 108.17(16) . 2_666 ?
N19 Tm4 Tm4 170.43(16) . 2_666 ?
N18 Tm4 Tm4 112.81(17) . 2_666 ?
N16 Tm4 Tm4 107.17(18) . 2_666 ?
N17 Tm4 Tm4 85.07(19) . 2_666 ?
Cl2 Tm4 Tm4 90.88(5) . 2_666 ?
Se2 Sb2 Se3 112.33(4) . . ?
Se2 Sb2 Se4 109.01(4) . . ?
Se3 Sb2 Se4 110.38(4) . . ?
Se2 Sb2 Se1 109.64(4) . . ?
Se3 Sb2 Se1 105.20(4) . . ?
Se4 Sb2 Se1 110.23(4) . . ?
Se6 Sb1 Se8 109.55(4) . . ?
Se6 Sb1 Se7 110.44(4) . . ?
Se8 Sb1 Se7 110.99(4) . . ?
Se6 Sb1 Se5 109.59(4) . . ?
Se8 Sb1 Se5 109.93(4) . . ?
Se7 Sb1 Se5 106.29(4) . . ?
Sb2 Se1 Tm1 118.88(3) . . ?
Sb1 Se5 Tm2 123.06(4) . . ?
C1 N1 Tm1 114.0(5) . . ?
C2 N2 C3 109.2(7) . . ?
C2 N2 Tm1 112.5(6) . . ?
C3 N2 Tm1 110.5(6) . . ?
C4 N3 C5 112.2(7) . . ?
C4 N3 Tm1 117.2(5) . . ?
C5 N3 Tm1 110.4(5) . . ?
C6 N4 C7 114.2(7) . . ?
C6 N4 Tm1 111.0(5) . . ?
C7 N4 Tm1 112.6(5) . . ?
C8 N5 Tm1 115.0(5) . . ?
C9 N6 Tm2 116.4(5) . . ?
C11 N7 C10 112.7(6) . . ?
C11 N7 Tm2 111.3(5) . . ?
C10 N7 Tm2 112.3(5) . . ?
C13 N8 C12 111.6(6) . . ?
C13 N8 Tm2 116.1(5) . . ?
C12 N8 Tm2 112.9(5) . . ?
C15 N9 C14 113.1(7) . . ?
C15 N9 Tm2 114.3(5) . . ?
C14 N9 Tm2 111.1(5) . . ?
C16 N10 Tm2 116.1(5) . . ?
C17 N11 Tm3 108.4(7) . . ?
C19 N12 C18 115.0(9) . . ?
C19 N12 Tm3 114.7(7) . . ?
C18 N12 Tm3 115.8(7) . . ?
C21 N13 C20 95.2(8) . . ?
C21 N13 Tm3 116.2(6) . . ?
C20 N13 Tm3 114.1(7) . . ?
C22 N14 C23 108.0(7) . . ?
C22 N14 Tm3 114.2(5) . . ?
C23 N14 Tm3 111.5(5) . . ?
C24 N15 Tm3 115.5(6) . . ?
C25 N16 Tm4 112.0(6) . . ?
C27 N17 C26 111.5(8) . . ?
C27 N17 Tm4 114.7(6) . . ?
C26 N17 Tm4 114.9(5) . . ?
C29 N18 C28 111.5(7) . . ?
C29 N18 Tm4 114.4(5) . . ?
C28 N18 Tm4 113.2(6) . . ?
C31 N19 C30 110.8(7) . . ?
C31 N19 Tm4 112.8(5) . . ?
C30 N19 Tm4 112.2(5) . . ?
C32 N20 Tm4 115.3(5) . . ?
Tm1 O1 Tm1 110.3(2) 2_677 . ?
Tm2 O2 Tm2 110.0(2) 2_576 . ?
Tm3 O3 Tm3 110.8(2) . 2_765 ?
Tm4 O4 Tm4 109.9(2) 2_666 . ?
C2 C1 N1 111.6(8) . . ?
C1 C2 N2 112.3(8) . . ?
N2 C3 C4 109.7(8) . . ?
N3 C4 C3 108.6(8) . . ?
N3 C5 C6 110.8(8) . . ?
N4 C6 C5 109.6(7) . . ?
C8 C7 N4 108.5(7) . . ?
N5 C8 C7 109.9(8) . . ?
N6 C9 C10 109.5(7) . . ?
N7 C10 C9 110.6(7) . . ?
N7 C11 C12 108.9(7) . . ?
N8 C12 C11 109.8(7) . . ?
N8 C13 C14 109.1(6) . . ?
N9 C14 C13 109.4(7) . . ?
N9 C15 C16 109.5(7) . . ?
N10 C16 C15 110.0(7) . . ?
N11 C17 C18 109.0(10) . . ?
C17 C18 N12 109.8(9) . . ?
N12 C19 C20 113.9(10) . . ?
N13 C20 C19 111.3(10) . . ?
C22 C21 N13 113.0(9) . . ?
C21 C22 N14 113.7(8) . . ?
N14 C23 C24 110.3(8) . . ?
N15 C24 C23 109.5(7) . . ?
C26 C25 N16 111.6(9) . . ?
C25 C26 N17 114.3(8) . . ?
N17 C27 C28 111.3(7) . . ?
N18 C28 C27 108.7(7) . . ?
N18 C29 C30 109.0(7) . . ?
N19 C30 C29 108.9(7) . . ?
N19 C31 C32 110.0(7) . . ?
N20 C32 C31 108.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.336
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.219
