#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:57:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179271 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319113.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_4319113
loop_
_publ_author_name
'Anna Kornienko'
'Deborah Freedman'
'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
;
 Heteroleptic Lanthanide Compounds with Chalcogenolate Ligands: Reduction
 of PhNNPh/PhEEPh (E = Se or Te) Mixtures with Ln (Ln = Ho, Er, Tm, Yb).
 Thermolysis Can Give LnN or LnE
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              140
_journal_page_last               145
_journal_paper_doi               10.1021/ic000499y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C33 H30 Er N5 Se'
_chemical_formula_weight         742.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 91.62(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   11.864(3)
_cell_length_b                   14.188(2)
_cell_length_c                   17.624(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      13.0
_cell_volume                     2965.4(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4 diffractometer'
_diffrn_measurement_method       'omega-theta 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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5119
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.088
_exptl_absorpt_correction_T_max  0.5996
_exptl_absorpt_correction_T_min  0.4478
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.914
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00219(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                4151
_reflns_number_total             4639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000499y_2.cif
_cod_data_source_block           erseazo
_cod_database_code               4319113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Er1 Er 0.453964(14) 0.391979(12) 0.019246(10) 0.01286(10) Uani 1 1 d U . .
Se1 Se 0.36079(5) 0.27068(4) -0.09050(3) 0.03143(15) Uani 1 1 d U . .
N1 N 0.4834(3) 0.5415(2) 0.08736(19) 0.0156(7) Uani 1 1 d U . .
N2 N 0.3768(3) 0.5342(2) 0.04350(19) 0.0163(7) Uani 1 1 d U . .
N3 N 0.3109(3) 0.3123(2) 0.09828(19) 0.0177(8) Uani 1 1 d U . .
N4 N 0.5816(3) 0.2996(2) 0.1044(2) 0.0190(8) Uani 1 1 d U . .
C1 C 0.2924(4) 0.1635(3) -0.0436(2) 0.0239(10) Uani 1 1 d U . .
C2 C 0.1782(4) 0.1633(3) -0.0281(2) 0.0237(10) Uani 1 1 d U . .
H2 H 0.1335 0.2170 -0.0404 0.028 Uiso 1 1 calc R . .
C3 C 0.1289(4) 0.0860(4) 0.0051(3) 0.0287(11) Uani 1 1 d U . .
H3 H 0.0514 0.0877 0.0173 0.034 Uiso 1 1 calc R . .
C4 C 0.1919(4) 0.0063(3) 0.0205(3) 0.0305(11) Uani 1 1 d U . .
H4 H 0.1574 -0.0479 0.0415 0.037 Uiso 1 1 calc R . .
C5 C 0.3046(5) 0.0056(4) 0.0053(3) 0.0360(12) Uani 1 1 d U . .
H5 H 0.3486 -0.0488 0.0168 0.043 Uiso 1 1 calc R . .
C6 C 0.3550(4) 0.0839(4) -0.0268(3) 0.0316(11) Uani 1 1 d U . .
H6 H 0.4332 0.0825 -0.0372 0.038 Uiso 1 1 calc R . .
C7 C 0.4827(3) 0.5248(3) 0.1650(2) 0.0148(8) Uani 1 1 d U . .
C8 C 0.3866(4) 0.4997(3) 0.2052(2) 0.0169(9) Uani 1 1 d U . .
H8 H 0.3148 0.4983 0.1799 0.020 Uiso 1 1 calc R . .
C9 C 0.3960(4) 0.4769(3) 0.2819(2) 0.0196(9) Uani 1 1 d U . .
H9 H 0.3305 0.4596 0.3083 0.023 Uiso 1 1 calc R . .
C10 C 0.4993(4) 0.4791(3) 0.3201(2) 0.0233(10) Uani 1 1 d U . .
H10 H 0.5051 0.4620 0.3722 0.028 Uiso 1 1 calc R . .
C11 C 0.5951(4) 0.5067(3) 0.2815(3) 0.0213(9) Uani 1 1 d U . .
H11 H 0.6664 0.5091 0.3074 0.026 Uiso 1 1 calc R . .
C12 C 0.5860(4) 0.5307(3) 0.2056(2) 0.0187(9) Uani 1 1 d U . .
H12 H 0.6511 0.5515 0.1803 0.022 Uiso 1 1 calc R . .
C13 C 0.2950(4) 0.6017(3) 0.0578(2) 0.0154(9) Uani 1 1 d U . .
C14 C 0.3102(4) 0.6776(3) 0.1077(2) 0.0184(9) Uani 1 1 d U . .
H14 H 0.3789 0.6837 0.1362 0.022 Uiso 1 1 calc R . .
C15 C 0.2252(4) 0.7442(3) 0.1158(3) 0.0246(10) Uani 1 1 d U . .
H15 H 0.2364 0.7948 0.1505 0.030 Uiso 1 1 calc R . .
C16 C 0.1252(4) 0.7382(3) 0.0744(3) 0.0292(11) Uani 1 1 d U . .
H16 H 0.0682 0.7845 0.0799 0.035 Uiso 1 1 calc R . .
C17 C 0.1091(4) 0.6636(3) 0.0249(3) 0.0276(11) Uani 1 1 d U . .
H17 H 0.0404 0.6590 -0.0039 0.033 Uiso 1 1 calc R . .
C18 C 0.1918(4) 0.5949(3) 0.0163(3) 0.0235(10) Uani 1 1 d U . .
H18 H 0.1787 0.5435 -0.0175 0.028 Uiso 1 1 calc R . .
C19 C 0.2084(4) 0.3523(3) 0.1030(2) 0.0213(9) Uani 1 1 d U . .
H19 H 0.1957 0.4113 0.0788 0.026 Uiso 1 1 calc R . .
C20 C 0.1211(4) 0.3116(3) 0.1415(3) 0.0274(10) Uani 1 1 d U . .
H20 H 0.0501 0.3424 0.1436 0.033 Uiso 1 1 calc R . .
C21 C 0.1379(4) 0.2261(3) 0.1766(3) 0.0281(11) Uani 1 1 d U . .
H21 H 0.0795 0.1971 0.2040 0.034 Uiso 1 1 calc R . .
C22 C 0.2422(4) 0.1832(3) 0.1711(3) 0.0262(10) Uani 1 1 d U . .
H22 H 0.2565 0.1238 0.1943 0.031 Uiso 1 1 calc R . .
C23 C 0.3247(4) 0.2281(3) 0.1317(2) 0.0194(9) Uani 1 1 d U . .
H23 H 0.3956 0.1977 0.1279 0.023 Uiso 1 1 calc R . .
C24 C 0.6636(4) 0.2451(3) 0.0787(3) 0.0234(10) Uani 1 1 d U . .
H24 H 0.6695 0.2378 0.0254 0.028 Uiso 1 1 calc R . .
C25 C 0.7402(4) 0.1990(4) 0.1253(3) 0.0335(12) Uani 1 1 d U . .
H25 H 0.7970 0.1603 0.1046 0.040 Uiso 1 1 calc R . .
C26 C 0.7331(5) 0.2099(4) 0.2028(3) 0.0359(12) Uani 1 1 d U . .
H26 H 0.7860 0.1799 0.2362 0.043 Uiso 1 1 calc R . .
C27 C 0.6487(4) 0.2646(3) 0.2310(3) 0.0272(10) Uani 1 1 d U . .
H27 H 0.6418 0.2726 0.2842 0.033 Uiso 1 1 calc R . .
C28 C 0.5735(4) 0.3081(3) 0.1804(2) 0.0198(9) Uani 1 1 d U . .
H28 H 0.5143 0.3452 0.1998 0.024 Uiso 1 1 calc R . .
N5 N 0.4125(4) 0.0062(4) 0.2317(3) 0.0446(12) Uani 1 1 d U . .
C29 C 0.4800(5) -0.0613(4) 0.2042(3) 0.0421(13) Uani 1 1 d U . .
H29 H 0.4548 -0.0946 0.1602 0.051 Uiso 1 1 calc R . .
C30 C 0.5825(5) -0.0844(4) 0.2359(3) 0.0379(13) Uani 1 1 d U . .
H30 H 0.6269 -0.1325 0.2141 0.045 Uiso 1 1 calc R . .
C31 C 0.6212(4) -0.0372(4) 0.3001(3) 0.0359(12) Uani 1 1 d U . .
H31 H 0.6920 -0.0524 0.3235 0.043 Uiso 1 1 calc R . .
C32 C 0.5539(5) 0.0326(4) 0.3291(3) 0.0387(13) Uani 1 1 d U . .
H32 H 0.5778 0.0672 0.3728 0.046 Uiso 1 1 calc R . .
C33 C 0.4513(5) 0.0512(4) 0.2936(3) 0.0428(14) Uani 1 1 d U . .
H33 H 0.4055 0.0991 0.3144 0.051 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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
_geom_angle_publ_flag
N1 Er1 N2 85.89(12) 3_665 . ?
N1 Er1 N1 90.00(12) 3_665 . ?
N2 Er1 N1 35.93(12) . . ?
N1 Er1 N4 121.18(12) 3_665 . ?
N2 Er1 N4 126.99(12) . . ?
N1 Er1 N4 94.87(12) . . ?
N1 Er1 N3 154.50(12) 3_665 . ?
N2 Er1 N3 90.76(12) . . ?
N1 Er1 N3 101.99(11) . . ?
N4 Er1 N3 80.57(12) . . ?
N1 Er1 N2 34.95(11) 3_665 3_665 ?
N2 Er1 N2 92.51(11) . 3_665 ?
N1 Er1 N2 75.77(11) . 3_665 ?
N4 Er1 N2 90.26(11) . 3_665 ?
N3 Er1 N2 170.39(11) . 3_665 ?
N1 Er1 Se1 79.27(9) 3_665 . ?
N2 Er1 Se1 121.74(9) . . ?
N1 Er1 Se1 156.64(8) . . ?
N4 Er1 Se1 108.45(9) . . ?
N3 Er1 Se1 81.10(8) . . ?
N2 Er1 Se1 104.73(8) 3_665 . ?
C1 Se1 Er1 110.69(13) . . ?
C7 N1 N2 118.6(3) . . ?
C7 N1 Er1 155.0(3) . 3_665 ?
N2 N1 Er1 83.7(2) . 3_665 ?
C7 N1 Er1 109.3(2) . . ?
N2 N1 Er1 64.76(18) . . ?
Er1 N1 Er1 90.00(12) 3_665 . ?
C13 N2 N1 116.9(3) . . ?
C13 N2 Er1 159.5(3) . . ?
N1 N2 Er1 79.30(19) . . ?
C13 N2 Er1 111.0(2) . 3_665 ?
N1 N2 Er1 61.37(17) . 3_665 ?
Er1 N2 Er1 87.49(11) . 3_665 ?
C23 N3 C19 116.6(4) . . ?
C23 N3 Er1 124.9(3) . . ?
C19 N3 Er1 118.2(3) . . ?
C24 N4 C28 117.5(4) . . ?
C24 N4 Er1 122.8(3) . . ?
C28 N4 Er1 119.6(3) . . ?
C6 C1 C2 118.5(4) . . ?
C6 C1 Se1 120.6(4) . . ?
C2 C1 Se1 120.8(4) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 120.1(5) . . ?
C5 C4 C3 119.6(5) . . ?
C4 C5 C6 120.5(5) . . ?
C1 C6 C5 120.5(5) . . ?
N1 C7 C12 117.6(4) . . ?
N1 C7 C8 124.6(4) . . ?
C12 C7 C8 117.8(4) . . ?
C9 C8 C7 120.4(4) . . ?
C10 C9 C8 120.9(4) . . ?
C9 C10 C11 119.4(4) . . ?
C12 C11 C10 119.9(4) . . ?
C11 C12 C7 121.5(4) . . ?
N2 C13 C14 124.5(4) . . ?
N2 C13 C18 117.3(4) . . ?
C14 C13 C18 118.2(4) . . ?
C15 C14 C13 120.4(4) . . ?
C16 C15 C14 121.3(4) . . ?
C15 C16 C17 118.9(4) . . ?
C16 C17 C18 121.3(4) . . ?
C17 C18 C13 119.9(4) . . ?
N3 C19 C20 123.1(4) . . ?
C21 C20 C19 119.2(5) . . ?
C20 C21 C22 118.4(4) . . ?
C23 C22 C21 118.8(4) . . ?
N3 C23 C22 123.8(4) . . ?
N4 C24 C25 123.4(4) . . ?
C24 C25 C26 118.7(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 118.7(4) . . ?
N4 C28 C27 122.4(4) . . ?
C33 N5 C29 116.0(5) . . ?
N5 C29 C30 123.8(5) . . ?
C29 C30 C31 119.3(5) . . ?
C32 C31 C30 118.0(5) . . ?
C33 C32 C31 118.8(5) . . ?
N5 C33 C32 124.0(5) . . ?
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
Er1 N1 2.248(3) 3_665 ?
Er1 N2 2.262(3) . ?
Er1 N1 2.457(3) . ?
Er1 N4 2.477(4) . ?
Er1 N3 2.497(3) . ?
Er1 N2 2.545(3) 3_665 ?
Er1 Se1 2.7935(7) . ?
Se1 C1 1.921(4) . ?
N1 C7 1.388(5) . ?
N1 N2 1.467(5) . ?
N1 Er1 2.248(3) 3_665 ?
N2 C13 1.391(5) . ?
N2 Er1 2.545(3) 3_665 ?
N3 C23 1.340(6) . ?
N3 C19 1.346(6) . ?
N4 C24 1.332(6) . ?
N4 C28 1.351(6) . ?
C1 C6 1.381(7) . ?
C1 C2 1.390(6) . ?
C2 C3 1.381(7) . ?
C3 C4 1.378(7) . ?
C4 C5 1.372(7) . ?
C5 C6 1.389(7) . ?
C7 C12 1.404(6) . ?
C7 C8 1.406(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.397(6) . ?
C11 C12 1.382(6) . ?
C13 C14 1.399(6) . ?
C13 C18 1.412(7) . ?
C14 C15 1.392(6) . ?
C15 C16 1.377(7) . ?
C16 C17 1.382(7) . ?
C17 C18 1.394(7) . ?
C19 C20 1.380(7) . ?
C20 C21 1.375(7) . ?
C21 C22 1.384(7) . ?
C22 C23 1.372(6) . ?
C24 C25 1.374(7) . ?
C25 C26 1.379(7) . ?
C26 C27 1.371(7) . ?
C27 C28 1.389(6) . ?
N5 C33 1.335(7) . ?
N5 C29 1.347(7) . ?
C29 C30 1.364(8) . ?
C30 C31 1.381(8) . ?
C31 C32 1.380(8) . ?
C32 C33 1.378(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Er1 Se1 C1 172.58(18) 3_665 . . . ?
N2 Er1 Se1 C1 -109.12(19) . . . . ?
N1 Er1 Se1 C1 -123.4(2) . . . . ?
N4 Er1 Se1 C1 53.09(18) . . . . ?
N3 Er1 Se1 C1 -23.78(18) . . . . ?
N2 Er1 Se1 C1 148.41(18) 3_665 . . . ?
N1 Er1 N1 C7 -163.7(3) 3_665 . . . ?
N2 Er1 N1 C7 113.3(3) . . . . ?
N4 Er1 N1 C7 -42.4(3) . . . . ?
N3 Er1 N1 C7 39.0(3) . . . . ?
N2 Er1 N1 C7 -131.4(3) 3_665 . . . ?
Se1 Er1 N1 C7 134.3(2) . . . . ?
N1 Er1 N1 N2 83.00(19) 3_665 . . . ?
N4 Er1 N1 N2 -155.70(19) . . . . ?
N3 Er1 N1 N2 -74.3(2) . . . . ?
N2 Er1 N1 N2 115.27(17) 3_665 . . . ?
Se1 Er1 N1 N2 21.0(3) . . . . ?
N1 Er1 N1 Er1 0.0 3_665 . . 3_665 ?
N2 Er1 N1 Er1 -83.00(19) . . . 3_665 ?
N4 Er1 N1 Er1 121.30(12) . . . 3_665 ?
N3 Er1 N1 Er1 -157.33(11) . . . 3_665 ?
N2 Er1 N1 Er1 32.27(11) 3_665 . . 3_665 ?
Se1 Er1 N1 Er1 -62.0(2) . . . 3_665 ?
C7 N1 N2 C13 67.5(5) . . . . ?
Er1 N1 N2 C13 -100.4(3) 3_665 . . . ?
Er1 N1 N2 C13 166.6(3) . . . . ?
C7 N1 N2 Er1 -99.1(3) . . . . ?
Er1 N1 N2 Er1 93.00(10) 3_665 . . . ?
C7 N1 N2 Er1 167.9(4) . . . 3_665 ?
Er1 N1 N2 Er1 -93.00(10) . . . 3_665 ?
N1 Er1 N2 C13 120.5(8) 3_665 . . . ?
N1 Er1 N2 C13 -143.8(9) . . . . ?
N4 Er1 N2 C13 -112.9(8) . . . . ?
N3 Er1 N2 C13 -34.2(8) . . . . ?
N2 Er1 N2 C13 154.8(9) 3_665 . . . ?
Se1 Er1 N2 C13 45.8(8) . . . . ?
N1 Er1 N2 N1 -95.68(19) 3_665 . . . ?
N4 Er1 N2 N1 30.9(2) . . . . ?
N3 Er1 N2 N1 109.63(19) . . . . ?
N2 Er1 N2 N1 -61.33(17) 3_665 . . . ?
Se1 Er1 N2 N1 -170.38(14) . . . . ?
N1 Er1 N2 Er1 -34.35(11) 3_665 . . 3_665 ?
N1 Er1 N2 Er1 61.33(17) . . . 3_665 ?
N4 Er1 N2 Er1 92.22(14) . . . 3_665 ?
N3 Er1 N2 Er1 170.96(11) . . . 3_665 ?
N2 Er1 N2 Er1 0.0 3_665 . . 3_665 ?
Se1 Er1 N2 Er1 -109.05(8) . . . 3_665 ?
N1 Er1 N3 C23 121.8(4) 3_665 . . . ?
N2 Er1 N3 C23 -156.1(3) . . . . ?
N1 Er1 N3 C23 -121.7(3) . . . . ?
N4 Er1 N3 C23 -28.7(3) . . . . ?
N2 Er1 N3 C23 -46.3(8) 3_665 . . . ?
Se1 Er1 N3 C23 81.8(3) . . . . ?
N1 Er1 N3 C19 -52.4(4) 3_665 . . . ?
N2 Er1 N3 C19 29.7(3) . . . . ?
N1 Er1 N3 C19 64.1(3) . . . . ?
N4 Er1 N3 C19 157.1(3) . . . . ?
N2 Er1 N3 C19 139.6(6) 3_665 . . . ?
Se1 Er1 N3 C19 -92.4(3) . . . . ?
N1 Er1 N4 C24 -35.9(4) 3_665 . . . ?
N2 Er1 N4 C24 -146.5(3) . . . . ?
N1 Er1 N4 C24 -128.9(3) . . . . ?
N3 Er1 N4 C24 129.8(3) . . . . ?
N2 Er1 N4 C24 -53.1(3) 3_665 . . . ?
Se1 Er1 N4 C24 52.5(3) . . . . ?
N1 Er1 N4 C28 140.0(3) 3_665 . . . ?
N2 Er1 N4 C28 29.4(4) . . . . ?
N1 Er1 N4 C28 47.0(3) . . . . ?
N3 Er1 N4 C28 -54.3(3) . . . . ?
N2 Er1 N4 C28 122.8(3) 3_665 . . . ?
Se1 Er1 N4 C28 -131.6(3) . . . . ?
Er1 Se1 C1 C6 -88.3(4) . . . . ?
Er1 Se1 C1 C2 93.8(4) . . . . ?
C6 C1 C2 C3 1.5(7) . . . . ?
Se1 C1 C2 C3 179.5(3) . . . . ?
C1 C2 C3 C4 -2.6(7) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C2 C1 C6 C5 -0.3(7) . . . . ?
Se1 C1 C6 C5 -178.3(4) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
N2 N1 C7 C12 179.0(3) . . . . ?
Er1 N1 C7 C12 -30.6(8) 3_665 . . . ?
Er1 N1 C7 C12 107.9(3) . . . . ?
N2 N1 C7 C8 1.1(6) . . . . ?
Er1 N1 C7 C8 151.5(5) 3_665 . . . ?
Er1 N1 C7 C8 -70.0(4) . . . . ?
N1 C7 C8 C9 174.7(4) . . . . ?
C12 C7 C8 C9 -3.2(6) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C10 C11 C12 C7 -2.2(7) . . . . ?
N1 C7 C12 C11 -173.9(4) . . . . ?
C8 C7 C12 C11 4.1(6) . . . . ?
N1 N2 C13 C14 3.4(6) . . . . ?
Er1 N2 C13 C14 142.8(7) . . . . ?
Er1 N2 C13 C14 -64.2(5) 3_665 . . . ?
N1 N2 C13 C18 -179.5(3) . . . . ?
Er1 N2 C13 C18 -40.0(10) . . . . ?
Er1 N2 C13 C18 112.9(3) 3_665 . . . ?
N2 C13 C14 C15 177.1(4) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C15 C16 C17 C18 0.1(7) . . . . ?
C16 C17 C18 C13 -1.1(7) . . . . ?
N2 C13 C18 C17 -176.3(4) . . . . ?
C14 C13 C18 C17 1.0(6) . . . . ?
C23 N3 C19 C20 1.5(6) . . . . ?
Er1 N3 C19 C20 176.2(3) . . . . ?
N3 C19 C20 C21 -0.3(7) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C20 C21 C22 C23 0.7(7) . . . . ?
C19 N3 C23 C22 -1.7(6) . . . . ?
Er1 N3 C23 C22 -176.0(3) . . . . ?
C21 C22 C23 N3 0.7(7) . . . . ?
C28 N4 C24 C25 -0.9(7) . . . . ?
Er1 N4 C24 C25 175.0(4) . . . . ?
N4 C24 C25 C26 -0.6(8) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C24 N4 C28 C27 1.8(6) . . . . ?
Er1 N4 C28 C27 -174.4(3) . . . . ?
C26 C27 C28 N4 -1.0(7) . . . . ?
C33 N5 C29 C30 0.0(9) . . . . ?
N5 C29 C30 C31 0.2(9) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C30 C31 C32 C33 0.7(8) . . . . ?
C29 N5 C33 C32 0.2(9) . . . . ?
C31 C32 C33 N5 -0.6(9) . . . . ?
