#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:00:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178929 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/58/4115828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4115828
loop_
_publ_author_name
'Anna Y. Kornienko'
'Thomas J. Emge'
'John G. Brennan'
_publ_contact_author_address
; 
 Department of Chemistry 
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey  08854-8087  U.S.A. 
;
_publ_contact_author_email       bren@rutchem.rutgers.edu
_publ_contact_author_name        'J. G. Brennan'
_publ_section_title
;
 Chalcogen-Rich Lanthanide Clusters: Cluster Reactivity and the Influence
 of Ancillary Ligands on Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11933
_journal_page_last               11939
_journal_paper_doi               10.1021/ja011487u
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         '(NC5H5)8Yb4Se6(SC6H5)4 + 2(NC5H5)'
_chemical_formula_sum            'C37 H35 N5 S2 Se3 Yb2'
_chemical_formula_weight         1196.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.27(5)
_cell_angle_beta                 89.89(5)
_cell_angle_gamma                110.14(6)
_cell_formula_units_Z            2
_cell_length_a                   10.928(9)
_cell_length_b                   12.960(9)
_cell_length_c                   14.658(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      11.9
_cell_volume                     1949(2)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'local program'
_computing_molecular_graphics    'XPMA/ZORTEP (Zsolnai, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius CAD4 diffractometer'
_diffrn_measurement_method       'ω-θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6476
_diffrn_reflns_theta_full        24.03
_diffrn_reflns_theta_max         24.03
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.712
_exptl_absorpt_correction_T_max  0.4798
_exptl_absorpt_correction_T_min  0.3754
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00045(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                4825
_reflns_number_total             6108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011487u_2.cif
_cod_data_source_block           yb4se6sp
_cod_database_code               4115828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Yb1 Yb 0.09103(3) -0.06989(2) 0.41764(2) 0.01513(10) Uani 1 1 d .
Yb2 Yb -0.01317(3) 0.14472(2) 0.30270(2) 0.01584(11) Uani 1 1 d .
Se1 Se -0.14449(7) -0.03322(6) 0.40715(5) 0.01523(17) Uani 1 1 d .
Se2 Se 0.15947(7) 0.03415(6) 0.24274(5) 0.02028(18) Uani 1 1 d .
Se3 Se 0.23057(7) 0.15049(6) 0.37228(5) 0.01826(18) Uani 1 1 d .
S1 S -0.02488(18) 0.24742(15) 0.46583(12) 0.0184(4) Uani 1 1 d .
S2 S 0.07420(19) 0.33048(16) 0.20849(13) 0.0233(4) Uani 1 1 d .
N1 N 0.2934(6) -0.1151(5) 0.4006(4) 0.0205(14) Uani 1 1 d U
C1 C 0.3589(8) -0.1175(6) 0.4751(6) 0.0276(18) Uani 1 1 d U
H1 H 0.3328 -0.0936 0.5312 0.033 Uiso 1 1 calc R
C2 C 0.4652(8) -0.1536(6) 0.4750(6) 0.0306(19) Uani 1 1 d U
H2 H 0.5089 -0.1567 0.5303 0.037 Uiso 1 1 calc R
C3 C 0.5051(8) -0.1841(7) 0.3947(6) 0.034(2) Uani 1 1 d U
H3 H 0.5789 -0.2070 0.3930 0.041 Uiso 1 1 calc R
C4 C 0.4390(8) -0.1821(7) 0.3157(6) 0.032(2) Uani 1 1 d U
H4 H 0.4645 -0.2051 0.2590 0.039 Uiso 1 1 calc R
C5 C 0.3341(8) -0.1456(7) 0.3210(6) 0.0295(19) Uani 1 1 d U
H5 H 0.2892 -0.1420 0.2664 0.035 Uiso 1 1 calc R
N2 N 0.0059(6) -0.2334(5) 0.3117(4) 0.0207(14) Uani 1 1 d U
C6 C 0.0384(8) -0.3235(6) 0.3165(5) 0.0265(18) Uani 1 1 d U
H6 H 0.0952 -0.3274 0.3643 0.032 Uiso 1 1 calc R
C7 C -0.0062(9) -0.4110(7) 0.2556(6) 0.037(2) Uani 1 1 d U
H7 H 0.0223 -0.4722 0.2595 0.044 Uiso 1 1 calc R
C8 C -0.0928(11) -0.4078(8) 0.1890(7) 0.051(3) Uani 1 1 d U
H8 H -0.1274 -0.4677 0.1470 0.062 Uiso 1 1 calc R
C9 C -0.1285(10) -0.3162(8) 0.1844(7) 0.045(2) Uani 1 1 d U
H9 H -0.1868 -0.3115 0.1380 0.054 Uiso 1 1 calc R
C10 C -0.0798(9) -0.2322(7) 0.2464(5) 0.033(2) Uani 1 1 d U
H10 H -0.1075 -0.1704 0.2435 0.040 Uiso 1 1 calc R
N3 N -0.1254(6) 0.0433(5) 0.1615(4) 0.0206(14) Uani 1 1 d U
C11 C -0.2229(8) -0.0530(7) 0.1621(6) 0.0282(19) Uani 1 1 d U
H11 H -0.2539 -0.0844 0.2193 0.034 Uiso 1 1 calc R
C12 C -0.2812(8) -0.1098(7) 0.0829(6) 0.032(2) Uani 1 1 d U
H12 H -0.3495 -0.1789 0.0862 0.039 Uiso 1 1 calc R
C13 C -0.2385(9) -0.0644(7) 0.0003(6) 0.037(2) Uani 1 1 d U
H13 H -0.2777 -0.1004 -0.0549 0.045 Uiso 1 1 calc R
C14 C -0.1386(9) 0.0338(8) -0.0010(5) 0.036(2) Uani 1 1 d U
H14 H -0.1066 0.0665 -0.0576 0.043 Uiso 1 1 calc R
C15 C -0.0838(9) 0.0859(7) 0.0800(5) 0.031(2) Uani 1 1 d U
H15 H -0.0141 0.1543 0.0777 0.037 Uiso 1 1 calc R
N4 N -0.2213(6) 0.1856(5) 0.2925(4) 0.0202(14) Uani 1 1 d U
C16 C -0.3394(8) 0.1089(7) 0.2783(5) 0.0267(18) Uani 1 1 d U
H16 H -0.3456 0.0339 0.2768 0.032 Uiso 1 1 calc R
C17 C -0.4518(8) 0.1321(7) 0.2660(6) 0.031(2) Uani 1 1 d U
H17 H -0.5333 0.0742 0.2592 0.037 Uiso 1 1 calc R
C18 C -0.4452(8) 0.2394(7) 0.2635(6) 0.033(2) Uani 1 1 d U
H18 H -0.5206 0.2579 0.2520 0.040 Uiso 1 1 calc R
C19 C -0.3257(8) 0.3194(7) 0.2783(5) 0.0309(19) Uani 1 1 d U
H19 H -0.3176 0.3948 0.2794 0.037 Uiso 1 1 calc R
C20 C -0.2172(8) 0.2897(7) 0.2917(5) 0.0265(18) Uani 1 1 d U
H20 H -0.1353 0.3465 0.3008 0.032 Uiso 1 1 calc R
C21 C 0.1226(7) 0.3595(6) 0.4897(5) 0.0187(16) Uani 1 1 d U
C22 C 0.2264(8) 0.3438(6) 0.5346(5) 0.0252(18) Uani 1 1 d U
H22 H 0.2197 0.2720 0.5524 0.030 Uiso 1 1 calc R
C23 C 0.3393(8) 0.4310(7) 0.5536(6) 0.031(2) Uani 1 1 d U
H23 H 0.4102 0.4195 0.5837 0.037 Uiso 1 1 calc R
C24 C 0.3478(8) 0.5358(7) 0.5281(6) 0.033(2) Uani 1 1 d U
H24 H 0.4249 0.5966 0.5409 0.040 Uiso 1 1 calc R
C25 C 0.2453(8) 0.5515(6) 0.4847(6) 0.033(2) Uani 1 1 d U
H25 H 0.2515 0.6235 0.4679 0.040 Uiso 1 1 calc R
C26 C 0.1324(8) 0.4640(6) 0.4648(6) 0.0277(18) Uani 1 1 d U
H26 H 0.0620 0.4759 0.4342 0.033 Uiso 1 1 calc R
C27 C 0.2404(8) 0.3679(6) 0.1829(5) 0.0261(18) Uani 1 1 d U
C28 C 0.3353(8) 0.4286(7) 0.2445(6) 0.0308(19) Uani 1 1 d U
H28 H 0.3110 0.4432 0.3043 0.037 Uiso 1 1 calc R
C29 C 0.4667(10) 0.4687(8) 0.2195(7) 0.045(2) Uani 1 1 d U
H29 H 0.5306 0.5113 0.2620 0.054 Uiso 1 1 calc R
C30 C 0.5039(10) 0.4464(8) 0.1332(6) 0.042(2) Uani 1 1 d U
H30 H 0.5933 0.4734 0.1167 0.051 Uiso 1 1 calc R
C31 C 0.4133(10) 0.3863(8) 0.0722(7) 0.044(2) Uani 1 1 d U
H31 H 0.4389 0.3715 0.0128 0.053 Uiso 1 1 calc R
C32 C 0.2808(9) 0.3457(7) 0.0970(6) 0.032(2) Uani 1 1 d U
H32 H 0.2179 0.3023 0.0542 0.039 Uiso 1 1 calc R
N5 N -0.3997(8) 0.2622(7) -0.0830(6) 0.056(2) Uani 1 1 d U
C33 C -0.1935(10) 0.3984(8) -0.0475(7) 0.051(3) Uani 1 1 d U
H33 H -0.1290 0.4666 -0.0620 0.062 Uiso 1 1 calc R
C34 C -0.3042(10) 0.3568(8) -0.0976(7) 0.049(3) Uani 1 1 d U
H34 H -0.3146 0.3987 -0.1475 0.058 Uiso 1 1 calc R
C35 C -0.1775(10) 0.3399(9) 0.0237(7) 0.055(3) Uani 1 1 d U
H35 H -0.1011 0.3667 0.0605 0.066 Uiso 1 1 calc R
C36 C -0.2716(11) 0.2422(10) 0.0425(7) 0.054(3) Uani 1 1 d U
H36 H -0.2626 0.1999 0.0925 0.065 Uiso 1 1 calc R
C37 C -0.3784(10) 0.2071(9) -0.0122(7) 0.054(3) Uani 1 1 d U
H37 H -0.4429 0.1383 0.0007 0.064 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Yb1 N2 81.1(2) . .
N1 Yb1 Se1 170.43(15) . .
N2 Yb1 Se1 90.68(15) . .
N1 Yb1 S1 82.15(15) . 2_556
N2 Yb1 S1 76.46(15) . 2_556
Se1 Yb1 S1 100.80(7) . 2_556
N1 Yb1 Se3 89.99(15) . .
N2 Yb1 Se3 127.87(15) . .
Se1 Yb1 Se3 91.20(7) . .
S1 Yb1 Se3 153.07(5) 2_556 .
N1 Yb1 Se1 98.01(15) . 2_556
N2 Yb1 Se1 153.40(14) . 2_556
Se1 Yb1 Se1 91.53(6) . 2_556
S1 Yb1 Se1 77.09(6) 2_556 2_556
Se3 Yb1 Se1 78.58(6) . 2_556
N1 Yb1 Se2 85.28(15) . .
N2 Yb1 Se2 79.43(15) . .
Se1 Yb1 Se2 88.39(6) . .
S1 Yb1 Se2 154.22(5) 2_556 .
Se3 Yb1 Se2 48.57(5) . .
Se1 Yb1 Se2 127.13(5) 2_556 .
N3 Yb2 N4 75.0(2) . .
N3 Yb2 S2 89.63(15) . .
N4 Yb2 S2 81.01(15) . .
N3 Yb2 S1 149.48(15) . .
N4 Yb2 S1 75.92(15) . .
S2 Yb2 S1 94.96(8) . .
N3 Yb2 Se1 90.51(15) . .
N4 Yb2 Se1 88.03(15) . .
S2 Yb2 Se1 168.62(5) . .
S1 Yb2 Se1 79.29(7) . .
N3 Yb2 Se3 126.46(15) . .
N4 Yb2 Se3 158.49(14) . .
S2 Yb2 Se3 97.39(8) . .
S1 Yb2 Se3 82.89(7) . .
Se1 Yb2 Se3 91.67(6) . .
N3 Yb2 Se2 77.62(15) . .
N4 Yb2 Se2 152.54(14) . .
S2 Yb2 Se2 101.52(7) . .
S1 Yb2 Se2 130.36(6) . .
Se1 Yb2 Se2 89.61(6) . .
Se3 Yb2 Se2 48.92(5) . .
Yb2 Se1 Yb1 86.09(6) . .
Yb2 Se1 Yb1 98.96(6) . 2_556
Yb1 Se1 Yb1 88.47(6) . 2_556
Se3 Se2 Yb2 64.86(6) . .
Se3 Se2 Yb1 64.19(5) . .
Yb2 Se2 Yb1 81.96(5) . .
Se2 Se3 Yb1 67.24(6) . .
Se2 Se3 Yb2 66.22(6) . .
Yb1 Se3 Yb2 83.73(7) . .
C21 S1 Yb2 111.7(2) . .
C21 S1 Yb1 117.5(3) . 2_556
Yb2 S1 Yb1 100.69(7) . 2_556
C27 S2 Yb2 112.3(3) . .
C1 N1 C5 118.1(7) . .
C1 N1 Yb1 117.6(5) . .
C5 N1 Yb1 124.1(5) . .
N1 C1 C2 122.5(8) . .
C3 C2 C1 118.8(8) . .
C2 C3 C4 120.0(8) . .
C3 C4 C5 118.1(8) . .
N1 C5 C4 122.4(8) . .
C6 N2 C10 117.3(7) . .
C6 N2 Yb1 124.3(5) . .
C10 N2 Yb1 118.5(5) . .
N2 C6 C7 123.2(8) . .
C8 C7 C6 118.6(8) . .
C7 C8 C9 118.6(9) . .
C10 C9 C8 119.7(9) . .
N2 C10 C9 122.5(8) . .
C11 N3 C15 117.2(7) . .
C11 N3 Yb2 123.9(5) . .
C15 N3 Yb2 118.8(5) . .
N3 C11 C12 123.1(8) . .
C13 C12 C11 118.8(8) . .
C14 C13 C12 118.5(8) . .
C13 C14 C15 120.0(8) . .
N3 C15 C14 122.3(8) . .
C20 N4 C16 115.7(7) . .
C20 N4 Yb2 119.8(5) . .
C16 N4 Yb2 124.1(5) . .
N4 C16 C17 124.0(8) . .
C18 C17 C16 119.4(8) . .
C19 C18 C17 117.6(8) . .
C18 C19 C20 119.7(8) . .
N4 C20 C19 123.5(8) . .
C26 C21 C22 119.3(7) . .
C26 C21 S1 119.3(6) . .
C22 C21 S1 121.4(6) . .
C23 C22 C21 120.9(8) . .
C22 C23 C24 119.2(8) . .
C25 C24 C23 120.0(8) . .
C24 C25 C26 121.0(8) . .
C21 C26 C25 119.6(8) . .
C28 C27 C32 117.7(8) . .
C28 C27 S2 121.3(6) . .
C32 C27 S2 120.8(7) . .
C27 C28 C29 120.7(8) . .
C30 C29 C28 120.3(9) . .
C31 C30 C29 120.1(9) . .
C30 C31 C32 119.9(9) . .
C27 C32 C31 121.3(8) . .
C34 N5 C37 114.1(9) . .
C34 C33 C35 117.9(10) . .
N5 C34 C33 125.5(10) . .
C33 C35 C36 119.6(10) . .
C37 C36 C35 118.1(10) . .
N5 C37 C36 124.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 N1 2.486(6) .
Yb1 N2 2.504(6) .
Yb1 Se1 2.779(2) .
Yb1 S1 2.785(3) 2_556
Yb1 Se3 2.829(2) .
Yb1 Se1 2.8354(15) 2_556
Yb1 Se2 2.8985(16) .
Yb2 N3 2.509(6) .
Yb2 N4 2.513(6) .
Yb2 S2 2.678(3) .
Yb2 S1 2.735(2) .
Yb2 Se1 2.755(2) .
Yb2 Se3 2.830(2) .
Yb2 Se2 2.861(2) .
Se1 Yb1 2.8354(15) 2_556
Se2 Se3 2.3567(18) .
S1 C21 1.788(8) .
S1 Yb1 2.785(3) 2_556
S2 C27 1.753(8) .
N1 C1 1.313(10) .
N1 C5 1.347(10) .
C1 C2 1.395(11) .
C2 C3 1.352(12) .
C3 C4 1.371(12) .
C4 C5 1.384(12) .
N2 C6 1.336(10) .
N2 C10 1.344(10) .
C6 C7 1.377(11) .
C7 C8 1.371(13) .
C8 C9 1.374(13) .
C9 C10 1.362(12) .
N3 C11 1.333(10) .
N3 C15 1.339(10) .
C11 C12 1.392(11) .
C12 C13 1.368(12) .
C13 C14 1.362(12) .
C14 C15 1.384(11) .
N4 C20 1.334(10) .
N4 C16 1.344(10) .
C16 C17 1.375(11) .
C17 C18 1.370(12) .
C18 C19 1.373(12) .
C19 C20 1.383(11) .
C21 C26 1.379(10) .
C21 C22 1.389(11) .
C22 C23 1.380(11) .
C23 C24 1.388(12) .
C24 C25 1.367(12) .
C25 C26 1.384(11) .
C27 C28 1.385(11) .
C27 C32 1.391(11) .
C28 C29 1.399(13) .
C29 C30 1.383(14) .
C30 C31 1.351(13) .
C31 C32 1.410(13) .
N5 C34 1.329(12) .
N5 C37 1.338(12) .
C33 C34 1.353(14) .
C33 C35 1.350(14) .
C35 C36 1.361(15) .
C36 C37 1.353(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Yb2 Se1 Yb1 106.02(15) . .
N4 Yb2 Se1 Yb1 -178.96(14) . .
S2 Yb2 Se1 Yb1 -163.3(2) . .
S1 Yb2 Se1 Yb1 -102.92(7) . .
Se3 Yb2 Se1 Yb1 -20.48(3) . .
Se2 Yb2 Se1 Yb1 28.41(3) . .
N3 Yb2 Se1 Yb1 -166.15(14) . 2_556
N4 Yb2 Se1 Yb1 -91.13(15) . 2_556
S2 Yb2 Se1 Yb1 -75.5(2) . 2_556
S1 Yb2 Se1 Yb1 -15.09(5) . 2_556
Se3 Yb2 Se1 Yb1 67.36(5) . 2_556
Se2 Yb2 Se1 Yb1 116.24(5) . 2_556
N1 Yb1 Se1 Yb2 -76.6(8) . .
N2 Yb1 Se1 Yb2 -107.42(15) . .
S1 Yb1 Se1 Yb2 176.24(4) 2_556 .
Se3 Yb1 Se1 Yb2 20.48(3) . .
Se1 Yb1 Se1 Yb2 99.09(6) 2_556 .
Se2 Yb1 Se1 Yb2 -28.02(4) . .
N1 Yb1 Se1 Yb1 -175.7(8) . 2_556
N2 Yb1 Se1 Yb1 153.49(14) . 2_556
S1 Yb1 Se1 Yb1 77.15(6) 2_556 2_556
Se3 Yb1 Se1 Yb1 -78.61(6) . 2_556
Se1 Yb1 Se1 Yb1 0.0 2_556 2_556
Se2 Yb1 Se1 Yb1 -127.11(5) . 2_556
N3 Yb2 Se2 Se3 176.84(14) . .
N4 Yb2 Se2 Se3 -177.5(3) . .
S2 Yb2 Se2 Se3 89.79(7) . .
S1 Yb2 Se2 Se3 -17.01(6) . .
Se1 Yb2 Se2 Se3 -92.55(6) . .
N3 Yb2 Se2 Yb1 -117.96(15) . .
N4 Yb2 Se2 Yb1 -112.3(3) . .
S2 Yb2 Se2 Yb1 154.99(5) . .
S1 Yb2 Se2 Yb1 48.18(7) . .
Se1 Yb2 Se2 Yb1 -27.36(4) . .
Se3 Yb2 Se2 Yb1 65.20(6) . .
N1 Yb1 Se2 Se3 -94.16(16) . .
N2 Yb1 Se2 Se3 -175.99(14) . .
Se1 Yb1 Se2 Se3 93.02(7) . .
S1 Yb1 Se2 Se3 -155.09(10) 2_556 .
Se1 Yb1 Se2 Se3 2.32(4) 2_556 .
N1 Yb1 Se2 Yb2 -160.06(14) . .
N2 Yb1 Se2 Yb2 118.11(15) . .
Se1 Yb1 Se2 Yb2 27.12(4) . .
S1 Yb1 Se2 Yb2 139.01(10) 2_556 .
Se3 Yb1 Se2 Yb2 -65.90(6) . .
Se1 Yb1 Se2 Yb2 -63.58(6) 2_556 .
Yb2 Se2 Se3 Yb1 93.18(6) . .
Yb1 Se2 Se3 Yb2 -93.18(6) . .
N1 Yb1 Se3 Se2 83.71(15) . .
N2 Yb1 Se3 Se2 5.00(18) . .
Se1 Yb1 Se3 Se2 -86.79(6) . .
S1 Yb1 Se3 Se2 156.15(10) 2_556 .
Se1 Yb1 Se3 Se2 -178.11(3) 2_556 .
N1 Yb1 Se3 Yb2 150.52(15) . .
N2 Yb1 Se3 Yb2 71.81(18) . .
Se1 Yb1 Se3 Yb2 -19.99(3) . .
S1 Yb1 Se3 Yb2 -137.05(10) 2_556 .
Se1 Yb1 Se3 Yb2 -111.30(5) 2_556 .
Se2 Yb1 Se3 Yb2 66.81(5) . .
N3 Yb2 Se3 Se2 -3.83(18) . .
N4 Yb2 Se3 Se2 176.9(4) . .
S2 Yb2 Se3 Se2 -98.87(7) . .
S1 Yb2 Se3 Se2 167.02(5) . .
Se1 Yb2 Se3 Se2 88.03(6) . .
N3 Yb2 Se3 Yb1 -71.70(18) . .
N4 Yb2 Se3 Yb1 109.0(4) . .
S2 Yb2 Se3 Yb1 -166.73(5) . .
S1 Yb2 Se3 Yb1 99.15(7) . .
Se1 Yb2 Se3 Yb1 20.17(3) . .
Se2 Yb2 Se3 Yb1 -67.86(5) . .
N3 Yb2 S1 C21 -146.6(4) . .
N4 Yb2 S1 C21 -128.3(3) . .
S2 Yb2 S1 C21 -48.9(3) . .
Se1 Yb2 S1 C21 141.0(3) . .
Se3 Yb2 S1 C21 47.9(3) . .
Se2 Yb2 S1 C21 60.8(3) . .
N3 Yb2 S1 Yb1 87.8(3) . 2_556
N4 Yb2 S1 Yb1 106.11(16) . 2_556
S2 Yb2 S1 Yb1 -174.46(6) . 2_556
Se1 Yb2 S1 Yb1 15.45(5) . 2_556
Se3 Yb2 S1 Yb1 -77.61(8) . 2_556
Se2 Yb2 S1 Yb1 -64.77(9) . 2_556
N3 Yb2 S2 C27 -105.2(3) . .
N4 Yb2 S2 C27 179.8(3) . .
S1 Yb2 S2 C27 105.0(3) . .
Se1 Yb2 S2 C27 164.0(3) . .
Se3 Yb2 S2 C27 21.5(3) . .
Se2 Yb2 S2 C27 -28.0(3) . .
N2 Yb1 N1 C1 -133.3(6) . .
Se1 Yb1 N1 C1 -164.5(6) . .
S1 Yb1 N1 C1 -55.8(5) 2_556 .
Se3 Yb1 N1 C1 98.3(5) . .
Se1 Yb1 N1 C1 19.9(5) 2_556 .
Se2 Yb1 N1 C1 146.7(5) . .
N2 Yb1 N1 C5 41.3(6) . .
Se1 Yb1 N1 C5 10.0(13) . .
S1 Yb1 N1 C5 118.7(6) 2_556 .
Se3 Yb1 N1 C5 -87.1(6) . .
Se1 Yb1 N1 C5 -165.6(6) 2_556 .
Se2 Yb1 N1 C5 -38.7(6) . .
C5 N1 C1 C2 -2.2(11) . .
Yb1 N1 C1 C2 172.7(6) . .
N1 C1 C2 C3 2.1(12) . .
C1 C2 C3 C4 -1.8(12) . .
C2 C3 C4 C5 1.6(12) . .
C1 N1 C5 C4 2.0(11) . .
Yb1 N1 C5 C4 -172.5(6) . .
C3 C4 C5 N1 -1.7(12) . .
N1 Yb1 N2 C6 38.6(6) . .
Se1 Yb1 N2 C6 -146.4(6) . .
S1 Yb1 N2 C6 -45.4(6) 2_556 .
Se3 Yb1 N2 C6 121.6(5) . .
Se1 Yb1 N2 C6 -51.6(7) 2_556 .
Se2 Yb1 N2 C6 125.4(6) . .
N1 Yb1 N2 C10 -142.5(6) . .
Se1 Yb1 N2 C10 32.5(6) . .
S1 Yb1 N2 C10 133.5(6) 2_556 .
Se3 Yb1 N2 C10 -59.5(6) . .
Se1 Yb1 N2 C10 127.3(5) 2_556 .
Se2 Yb1 N2 C10 -55.7(6) . .
C10 N2 C6 C7 3.4(12) . .
Yb1 N2 C6 C7 -177.7(6) . .
N2 C6 C7 C8 -2.9(13) . .
C6 C7 C8 C9 1.8(15) . .
C7 C8 C9 C10 -1.4(16) . .
C6 N2 C10 C9 -2.8(13) . .
Yb1 N2 C10 C9 178.2(7) . .
C8 C9 C10 N2 1.9(15) . .
N4 Yb2 N3 C11 -79.5(6) . .
S2 Yb2 N3 C11 -160.3(6) . .
S1 Yb2 N3 C11 -61.1(7) . .
Se1 Yb2 N3 C11 8.3(6) . .
Se3 Yb2 N3 C11 100.8(6) . .
Se2 Yb2 N3 C11 97.8(6) . .
N4 Yb2 N3 C15 102.4(6) . .
S2 Yb2 N3 C15 21.6(6) . .
S1 Yb2 N3 C15 120.8(5) . .
Se1 Yb2 N3 C15 -169.7(6) . .
Se3 Yb2 N3 C15 -77.3(6) . .
Se2 Yb2 N3 C15 -80.2(6) . .
C15 N3 C11 C12 0.2(12) . .
Yb2 N3 C11 C12 -177.9(6) . .
N3 C11 C12 C13 -1.0(13) . .
C11 C12 C13 C14 1.3(14) . .
C12 C13 C14 C15 -0.8(14) . .
C11 N3 C15 C14 0.4(12) . .
Yb2 N3 C15 C14 178.5(6) . .
C13 C14 C15 N3 -0.1(13) . .
N3 Yb2 N4 C20 -124.3(6) . .
S2 Yb2 N4 C20 -32.2(5) . .
S1 Yb2 N4 C20 65.2(5) . .
Se1 Yb2 N4 C20 144.7(5) . .
Se3 Yb2 N4 C20 55.1(7) . .
Se2 Yb2 N4 C20 -129.9(5) . .
N3 Yb2 N4 C16 48.6(6) . .
S2 Yb2 N4 C16 140.6(6) . .
S1 Yb2 N4 C16 -121.9(6) . .
Se1 Yb2 N4 C16 -42.4(6) . .
Se3 Yb2 N4 C16 -132.0(5) . .
Se2 Yb2 N4 C16 42.9(7) . .
C20 N4 C16 C17 -1.8(11) . .
Yb2 N4 C16 C17 -174.9(6) . .
N4 C16 C17 C18 3.1(13) . .
C16 C17 C18 C19 -3.2(13) . .
C17 C18 C19 C20 2.3(12) . .
C16 N4 C20 C19 0.7(11) . .
Yb2 N4 C20 C19 174.2(6) . .
C18 C19 C20 N4 -1.0(12) . .
Yb2 S1 C21 C26 93.5(6) . .
Yb1 S1 C21 C26 -150.9(5) 2_556 .
Yb2 S1 C21 C22 -88.0(6) . .
Yb1 S1 C21 C22 27.6(7) 2_556 .
C26 C21 C22 C23 -0.7(12) . .
S1 C21 C22 C23 -179.2(6) . .
C21 C22 C23 C24 0.7(12) . .
C22 C23 C24 C25 -0.1(13) . .
C23 C24 C25 C26 -0.5(13) . .
C22 C21 C26 C25 0.2(12) . .
S1 C21 C26 C25 178.7(6) . .
C24 C25 C26 C21 0.5(13) . .
Yb2 S2 C27 C28 -85.3(7) . .
Yb2 S2 C27 C32 100.2(6) . .
C32 C27 C28 C29 1.9(12) . .
S2 C27 C28 C29 -172.7(7) . .
C27 C28 C29 C30 -1.2(13) . .
C28 C29 C30 C31 0.4(14) . .
C29 C30 C31 C32 -0.4(14) . .
C28 C27 C32 C31 -2.0(12) . .
S2 C27 C32 C31 172.7(7) . .
C30 C31 C32 C27 1.2(13) . .
C37 N5 C34 C33 -0.4(17) . .
C35 C33 C34 N5 -0.2(18) . .
C34 C33 C35 C36 0.2(16) . .
C33 C35 C36 C37 0.4(16) . .
C34 N5 C37 C36 1.0(17) . .
C35 C36 C37 N5 -1.0(17) . .
