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#$Date: 2025-08-21 01:40:30 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/49/4334904.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_4334904
loop_
_publ_author_name
'Brian F. Moore'
'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@rci.rutgers.edu
_publ_contact_author_name        'John G. Brennan'
_publ_section_title
;
 Lanthanide Clusters with Azide Capping Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6021
_journal_page_last               6027
_journal_paper_doi               10.1021/ic400359x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'Er6 O2 2(Se C6 H5) 12(N3) 10(N C5 H5), 8(N C5 H5)'
_chemical_formula_sum            'C102 H100 Er6 N54 O2 Se2'
_chemical_formula_weight         3275.84
_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                115.349(2)
_cell_angle_beta                 103.765(2)
_cell_angle_gamma                104.963(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3072(12)
_cell_length_b                   15.5856(13)
_cell_length_c                   16.380(2)
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.47
_cell_measurement_theta_min      2.17
_cell_volume                     2923.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36106
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_T_max  0.6928
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         17615
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0296
_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)+(0.0290P)²+2.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                15185
_reflns_number_total             17615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400359x_si_001_4.cif
_cod_data_source_block           bm319
_cod_database_code               4334904
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
Er1 Er 0.384801(10) -0.124331(10) 0.259952(9) 0.01074(3) Uani 1 1 d .
Er2 Er 0.407019(10) 0.129566(10) 0.415986(10) 0.01099(3) Uani 1 1 d .
Er3 Er 0.622485(10) 0.054300(10) 0.494382(9) 0.00964(3) Uani 1 1 d .
O1 O 0.44707(16) 0.00093(16) 0.41934(14) 0.0104(4) Uani 1 1 d .
N1 N 0.4398(2) 0.0426(2) 0.26821(19) 0.0143(5) Uani 1 1 d .
N2 N 0.5114(2) 0.0795(2) 0.25050(19) 0.0153(5) Uani 1 1 d .
N3 N 0.5778(2) 0.1150(2) 0.2318(2) 0.0241(6) Uani 1 1 d .
N4 N 0.5773(2) -0.0542(2) 0.32287(19) 0.0147(5) Uani 1 1 d .
N5 N 0.6316(2) -0.0845(2) 0.2812(2) 0.0180(5) Uani 1 1 d .
N6 N 0.6832(3) -0.1122(3) 0.2414(3) 0.0334(8) Uani 1 1 d .
N7 N 0.5999(2) 0.1912(2) 0.4740(2) 0.0151(5) Uani 1 1 d .
N8 N 0.6675(2) 0.2745(2) 0.5017(2) 0.0218(6) Uani 1 1 d .
N9 N 0.7306(3) 0.3529(3) 0.5259(3) 0.0444(10) Uani 1 1 d .
N10 N 0.4861(2) 0.2691(2) 0.5908(2) 0.0184(6) Uani 1 1 d .
N11 N 0.5230(2) 0.2610(2) 0.65763(19) 0.0138(5) Uani 1 1 d .
N12 N 0.5597(2) 0.2551(2) 0.7262(2) 0.0187(6) Uani 1 1 d .
N13 N 0.7209(2) 0.1874(2) 0.66440(19) 0.0149(5) Uani 1 1 d .
N14 N 0.7922(2) 0.2701(2) 0.69640(19) 0.0175(5) Uani 1 1 d .
N15 N 0.8602(3) 0.3480(3) 0.7274(2) 0.0316(8) Uani 1 1 d .
N16 N 0.6943(2) -0.0629(2) 0.50959(19) 0.0144(5) Uani 1 1 d .
N17 N 0.7498(2) -0.0954(2) 0.4707(2) 0.0170(5) Uani 1 1 d .
N18 N 0.8037(3) -0.1254(3) 0.4359(3) 0.0307(7) Uani 1 1 d .
Se1 Se 0.22567(2) -0.03888(2) 0.23220(2) 0.01455(6) Uani 1 1 d .
C1 C 0.0977(3) -0.0965(3) 0.2448(2) 0.0170(6) Uani 1 1 d .
C2 C 0.0345(3) -0.2027(3) 0.1874(3) 0.0248(7) Uani 1 1 d .
H2 H 0.0575 -0.2484 0.1450 0.030 Uiso 1 1 calc R
C3 C -0.0619(3) -0.2428(3) 0.1914(3) 0.0272(8) Uani 1 1 d .
H3 H -0.1041 -0.3156 0.1518 0.033 Uiso 1 1 calc R
C4 C -0.0970(3) -0.1782(3) 0.2523(3) 0.0252(7) Uani 1 1 d .
H4 H -0.1638 -0.2058 0.2536 0.030 Uiso 1 1 calc R
C5 C -0.0338(3) -0.0727(3) 0.3114(3) 0.0239(7) Uani 1 1 d .
H5 H -0.0564 -0.0278 0.3550 0.029 Uiso 1 1 calc R
C6 C 0.0624(3) -0.0319(3) 0.3077(3) 0.0206(7) Uani 1 1 d .
H6 H 0.1048 0.0408 0.3484 0.025 Uiso 1 1 calc R
N19 N 0.4167(2) -0.1616(2) 0.1054(2) 0.0194(6) Uani 1 1 d .
C7 C 0.4605(3) -0.2279(3) 0.0706(3) 0.0271(8) Uani 1 1 d .
H7 H 0.4778 -0.2618 0.1045 0.033 Uiso 1 1 calc R
C8 C 0.4819(4) -0.2496(4) -0.0127(3) 0.0373(10) Uani 1 1 d .
H8 H 0.5143 -0.2962 -0.0347 0.045 Uiso 1 1 calc R
C9 C 0.4549(4) -0.2017(4) -0.0625(3) 0.0407(11) Uani 1 1 d .
H9 H 0.4692 -0.2146 -0.1194 0.049 Uiso 1 1 calc R
C10 C 0.4074(3) -0.1356(3) -0.0301(3) 0.0303(9) Uani 1 1 d .
H10 H 0.3868 -0.1033 -0.0647 0.036 Uiso 1 1 calc R
C11 C 0.3902(3) -0.1170(3) 0.0542(2) 0.0214(7) Uani 1 1 d .
H11 H 0.3580 -0.0704 0.0772 0.026 Uiso 1 1 calc R
N20 N 0.2367(2) -0.2953(2) 0.1108(2) 0.0172(5) Uani 1 1 d .
C12 C 0.2204(3) -0.3879(3) 0.1027(2) 0.0209(7) Uani 1 1 d .
H12 H 0.2636 -0.3893 0.1556 0.025 Uiso 1 1 calc R
C13 C 0.1440(3) -0.4811(3) 0.0215(3) 0.0255(8) Uani 1 1 d .
H13 H 0.1349 -0.5447 0.0195 0.031 Uiso 1 1 calc R
C14 C 0.0813(3) -0.4809(3) -0.0564(3) 0.0283(8) Uani 1 1 d .
H14 H 0.0288 -0.5441 -0.1133 0.034 Uiso 1 1 calc R
C15 C 0.0965(3) -0.3865(3) -0.0498(3) 0.0262(8) Uani 1 1 d .
H15 H 0.0543 -0.3834 -0.1020 0.031 Uiso 1 1 calc R
C16 C 0.1745(3) -0.2967(3) 0.0345(2) 0.0206(7) Uani 1 1 d .
H16 H 0.1845 -0.2322 0.0385 0.025 Uiso 1 1 calc R
N21 N 0.2785(2) 0.2239(2) 0.4230(2) 0.0179(5) Uani 1 1 d .
C17 C 0.2183(3) 0.2151(3) 0.3405(3) 0.0228(7) Uani 1 1 d .
H17 H 0.2116 0.1627 0.2789 0.027 Uiso 1 1 calc R
C18 C 0.1657(3) 0.2782(3) 0.3404(3) 0.0275(8) Uani 1 1 d .
H18 H 0.1255 0.2698 0.2802 0.033 Uiso 1 1 calc R
C19 C 0.1726(3) 0.3535(3) 0.4291(3) 0.0308(9) Uani 1 1 d .
H19 H 0.1383 0.3987 0.4316 0.037 Uiso 1 1 calc R
C20 C 0.2310(3) 0.3609(3) 0.5139(3) 0.0273(8) Uani 1 1 d .
H20 H 0.2359 0.4105 0.5760 0.033 Uiso 1 1 calc R
C21 C 0.2826(3) 0.2957(3) 0.5081(3) 0.0213(7) Uani 1 1 d .
H21 H 0.3228 0.3023 0.5674 0.026 Uiso 1 1 calc R
N22 N 0.4542(2) 0.2608(2) 0.3671(2) 0.0210(6) Uani 1 1 d .
C22 C 0.4184(3) 0.2388(3) 0.2738(3) 0.0284(8) Uani 1 1 d .
H22 H 0.3738 0.1690 0.2223 0.034 Uiso 1 1 calc R
C23 C 0.4447(4) 0.3150(4) 0.2501(4) 0.0398(11) Uani 1 1 d .
H23 H 0.4173 0.2977 0.1836 0.048 Uiso 1 1 calc R
C24 C 0.5110(4) 0.4163(4) 0.3246(4) 0.0463(13) Uani 1 1 d .
H24 H 0.5315 0.4694 0.3101 0.056 Uiso 1 1 calc R
C25 C 0.5466(4) 0.4388(3) 0.4197(4) 0.0383(10) Uani 1 1 d .
H25 H 0.5918 0.5080 0.4721 0.046 Uiso 1 1 calc R
C26 C 0.5163(3) 0.3603(3) 0.4388(3) 0.0274(8) Uani 1 1 d .
H26 H 0.5403 0.3772 0.5053 0.033 Uiso 1 1 calc R
N23 N 0.7933(2) 0.1302(2) 0.48486(19) 0.0145(5) Uani 1 1 d .
C27 C 0.8851(3) 0.1457(3) 0.5468(3) 0.0195(7) Uani 1 1 d .
H27 H 0.8856 0.1372 0.6010 0.023 Uiso 1 1 calc R
C28 C 0.9787(3) 0.1735(3) 0.5353(3) 0.0275(8) Uani 1 1 d .
H28 H 1.0421 0.1836 0.5805 0.033 Uiso 1 1 calc R
C29 C 0.9782(3) 0.1862(3) 0.4571(3) 0.0298(8) Uani 1 1 d .
H29 H 1.0411 0.2033 0.4464 0.036 Uiso 1 1 calc R
C30 C 0.8860(3) 0.1740(3) 0.3948(3) 0.0271(8) Uani 1 1 d .
H30 H 0.8842 0.1845 0.3416 0.032 Uiso 1 1 calc R
C31 C 0.7962(3) 0.1462(3) 0.4111(2) 0.0198(7) Uani 1 1 d .
H31 H 0.7325 0.1377 0.3677 0.024 Uiso 1 1 calc R
N24 N 0.6735(4) 0.6158(4) 0.9057(3) 0.0514(11) Uani 1 1 d U
C32 C 0.7647(5) 0.6977(4) 0.9569(4) 0.0619(16) Uani 1 1 d U
H32 H 0.7752 0.7528 1.0188 0.074 Uiso 1 1 calc R
C33 C 0.8452(5) 0.7072(6) 0.9253(7) 0.088(2) Uani 1 1 d U
H33 H 0.9099 0.7675 0.9632 0.105 Uiso 1 1 calc R
C34 C 0.8276(6) 0.6231(8) 0.8337(7) 0.085(2) Uani 1 1 d U
H34 H 0.8798 0.6249 0.8071 0.103 Uiso 1 1 calc R
C35 C 0.7323(6) 0.5390(6) 0.7847(5) 0.0703(17) Uani 1 1 d U
H35 H 0.7177 0.4800 0.7237 0.084 Uiso 1 1 calc R
C36 C 0.6610(5) 0.5408(4) 0.8230(4) 0.0539(13) Uani 1 1 d U
H36 H 0.5952 0.4819 0.7866 0.065 Uiso 1 1 calc R
N25 N 0.3588(4) 0.4273(3) 0.7532(3) 0.0507(11) Uani 1 1 d U
C37 C 0.3188(5) 0.4915(4) 0.7958(4) 0.0551(14) Uani 1 1 d U
H37 H 0.2983 0.5280 0.7660 0.066 Uiso 1 1 calc R
C38 C 0.3045(5) 0.5097(4) 0.8801(4) 0.0538(13) Uani 1 1 d U
H38 H 0.2756 0.5579 0.9082 0.065 Uiso 1 1 calc R
C39 C 0.3321(4) 0.4575(4) 0.9231(4) 0.0414(10) Uani 1 1 d U
H39 H 0.3236 0.4687 0.9821 0.050 Uiso 1 1 calc R
C40 C 0.3723(4) 0.3890(4) 0.8799(4) 0.0515(13) Uani 1 1 d U
H40 H 0.3936 0.3520 0.9087 0.062 Uiso 1 1 calc R
C41 C 0.3819(4) 0.3739(4) 0.7939(4) 0.0502(12) Uani 1 1 d U
H41 H 0.4063 0.3228 0.7620 0.060 Uiso 1 1 calc R
N26 N 0.0337(3) 0.6309(3) 0.7461(3) 0.0431(9) Uani 1 1 d U
C42 C 0.1237(4) 0.7021(4) 0.7645(3) 0.0423(11) Uani 1 1 d U
H42 H 0.1459 0.7715 0.8167 0.051 Uiso 1 1 calc R
C43 C 0.1862(4) 0.6827(4) 0.7138(4) 0.0424(11) Uani 1 1 d U
H43 H 0.2517 0.7361 0.7331 0.051 Uiso 1 1 calc R
C44 C 0.1532(4) 0.5855(4) 0.6353(4) 0.0522(13) Uani 1 1 d U
H44 H 0.1922 0.5705 0.5955 0.063 Uiso 1 1 calc R
C45 C 0.0594(5) 0.5078(4) 0.6148(4) 0.0593(15) Uani 1 1 d U
H45 H 0.0349 0.4383 0.5620 0.071 Uiso 1 1 calc R
C46 C 0.0046(4) 0.5341(4) 0.6720(4) 0.0453(11) Uani 1 1 d U
H46 H -0.0579 0.4809 0.6585 0.054 Uiso 1 1 calc R
N27 N 0.2494(5) 1.0105(4) 1.0013(4) 0.0779(17) Uani 1 1 d U
C47 C 0.2541(5) 1.0311(5) 0.9306(5) 0.0640(16) Uani 1 1 d U
H47 H 0.3216 1.0591 0.9308 0.077 Uiso 1 1 calc R
C48 C 0.1695(4) 1.0147(4) 0.8594(4) 0.0455(11) Uani 1 1 d U
H48 H 0.1773 1.0330 0.8123 0.055 Uiso 1 1 calc R
C49 C 0.0719(4) 0.9710(4) 0.8565(4) 0.0516(13) Uani 1 1 d U
H49 H 0.0104 0.9586 0.8074 0.062 Uiso 1 1 calc R
C50 C 0.0640(5) 0.9455(5) 0.9251(4) 0.0534(13) Uani 1 1 d U
H50 H -0.0033 0.9133 0.9232 0.064 Uiso 1 1 calc R
C51 C 0.1519(5) 0.9662(5) 0.9951(4) 0.0605(15) Uani 1 1 d U
H51 H 0.1452 0.9487 1.0429 0.073 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'
O O 0.0106 0.0060 '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
O1 Er1 N13 71.97(8) . 2_656
O1 Er1 N4 72.77(8) . .
N13 Er1 N4 125.04(9) 2_656 .
O1 Er1 N12 101.16(8) . 2_656
N13 Er1 N12 75.30(9) 2_656 2_656
N4 Er1 N12 71.81(9) . 2_656
O1 Er1 N1 73.11(8) . .
N13 Er1 N1 130.37(9) 2_656 .
N4 Er1 N1 74.62(9) . .
N12 Er1 N1 146.06(9) 2_656 .
O1 Er1 N19 141.02(8) . .
N13 Er1 N19 147.00(9) 2_656 .
N4 Er1 N19 77.98(9) . .
N12 Er1 N19 93.42(10) 2_656 .
N1 Er1 N19 74.71(9) . .
O1 Er1 N20 148.64(8) . .
N13 Er1 N20 77.59(9) 2_656 .
N4 Er1 N20 133.65(9) . .
N12 Er1 N20 77.81(9) 2_656 .
N1 Er1 N20 124.48(9) . .
N19 Er1 N20 69.68(9) . .
O1 Er1 Se1 84.58(5) . .
N13 Er1 Se1 81.06(6) 2_656 .
N4 Er1 Se1 134.91(6) . .
N12 Er1 Se1 152.40(7) 2_656 .
N1 Er1 Se1 61.50(6) . .
N19 Er1 Se1 98.86(7) . .
N20 Er1 Se1 83.42(6) . .
O1 Er2 N16 72.26(8) . 2_656
O1 Er2 N1 73.30(8) . .
N16 Er2 N1 132.00(9) 2_656 .
O1 Er2 N7 72.87(8) . .
N16 Er2 N7 123.71(9) 2_656 .
N1 Er2 N7 74.84(9) . .
O1 Er2 N10 103.51(8) . .
N16 Er2 N10 75.30(9) 2_656 .
N1 Er2 N10 145.62(9) . .
N7 Er2 N10 71.67(9) . .
O1 Er2 N22 141.00(8) . .
N16 Er2 N22 146.69(9) 2_656 .
N1 Er2 N22 74.76(9) . .
N7 Er2 N22 77.68(9) . .
N10 Er2 N22 90.58(10) . .
O1 Er2 N21 149.79(8) . .
N16 Er2 N21 79.14(9) 2_656 .
N1 Er2 N21 122.36(9) . .
N7 Er2 N21 133.55(9) . .
N10 Er2 N21 77.84(9) . .
N22 Er2 N21 68.33(9) . .
O1 Er2 Se1 84.97(5) . .
N16 Er2 Se1 82.84(7) 2_656 .
N1 Er2 Se1 61.73(6) . .
N7 Er2 Se1 135.41(6) . .
N10 Er2 Se1 152.57(7) . .
N22 Er2 Se1 99.06(7) . .
N21 Er2 Se1 81.98(6) . .
O1 Er3 O1 74.95(8) 2_656 .
O1 Er3 N4 123.13(8) 2_656 .
O1 Er3 N4 73.86(8) . .
O1 Er3 N7 122.89(9) 2_656 .
O1 Er3 N7 74.12(8) . .
N4 Er3 N7 91.90(9) . .
O1 Er3 N16 72.87(8) 2_656 .
O1 Er3 N16 120.79(8) . .
N4 Er3 N16 84.19(9) . .
N7 Er3 N16 162.34(9) . .
O1 Er3 N13 73.12(8) 2_656 .
O1 Er3 N13 122.26(8) . .
N4 Er3 N13 161.44(9) . .
N7 Er3 N13 84.79(9) . .
N16 Er3 N13 93.44(9) . .
O1 Er3 N23 142.92(8) 2_656 .
O1 Er3 N23 142.13(8) . .
N4 Er3 N23 79.93(9) . .
N7 Er3 N23 80.02(9) . .
N16 Er3 N23 82.33(9) . .
N13 Er3 N23 81.51(9) . .
Er3 O1 Er2 112.27(9) 2_656 .
Er3 O1 Er1 112.49(9) 2_656 .
Er2 O1 Er1 104.49(8) . .
Er3 O1 Er3 105.05(8) 2_656 .
Er2 O1 Er3 111.47(9) . .
Er1 O1 Er3 111.25(9) . .
N2 N1 Er2 126.4(2) . .
N2 N1 Er1 127.0(2) . .
Er2 N1 Er1 92.98(9) . .
N3 N2 N1 178.1(3) . .
N5 N4 Er3 129.4(2) . .
N5 N4 Er1 128.1(2) . .
Er3 N4 Er1 100.70(10) . .
N6 N5 N4 179.1(4) . .
N8 N7 Er3 127.8(2) . .
N8 N7 Er2 130.9(2) . .
Er3 N7 Er2 100.23(9) . .
N9 N8 N7 178.7(4) . .
N11 N10 Er2 125.6(2) . .
N10 N11 N12 178.3(3) . .
N11 N12 Er1 131.5(2) . 2_656
N14 N13 Er3 126.0(2) . .
N14 N13 Er1 131.9(2) . 2_656
Er3 N13 Er1 100.95(10) . 2_656
N15 N14 N13 179.2(4) . .
N17 N16 Er3 127.5(2) . .
N17 N16 Er2 129.3(2) . 2_656
Er3 N16 Er2 101.59(10) . 2_656
N18 N17 N16 178.6(3) . .
C1 Se1 Er2 116.61(10) . .
C1 Se1 Er1 117.24(10) . .
Er2 Se1 Er1 73.874(10) . .
C2 C1 C6 118.1(3) . .
C2 C1 Se1 121.0(3) . .
C6 C1 Se1 120.8(3) . .
C1 C2 C3 120.6(3) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 120.8(4) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 119.1(3) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C5 C6 120.5(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 120.8(3) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
C7 N19 C11 117.1(3) . .
C7 N19 Er1 120.6(2) . .
C11 N19 Er1 122.3(2) . .
N19 C7 C8 123.1(4) . .
N19 C7 H7 118.4 . .
C8 C7 H7 118.4 . .
C9 C8 C7 118.2(4) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
C10 C9 C8 119.9(4) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 118.3(4) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
N19 C11 C10 123.3(4) . .
N19 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
C16 N20 C12 116.4(3) . .
C16 N20 Er1 121.2(2) . .
C12 N20 Er1 122.4(2) . .
N20 C12 C13 123.4(3) . .
N20 C12 H12 118.3 . .
C13 C12 H12 118.3 . .
C14 C13 C12 119.2(3) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 118.5(3) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
C14 C15 C16 118.5(3) . .
C14 C15 H15 120.8 . .
C16 C15 H15 120.8 . .
N20 C16 C15 124.1(3) . .
N20 C16 H16 118.0 . .
C15 C16 H16 118.0 . .
C21 N21 C17 116.4(3) . .
C21 N21 Er2 122.4(2) . .
C17 N21 Er2 120.2(2) . .
N21 C17 C18 123.7(3) . .
N21 C17 H17 118.1 . .
C18 C17 H17 118.1 . .
C19 C18 C17 119.1(4) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C20 C19 C18 117.8(3) . .
C20 C19 H19 121.1 . .
C18 C19 H19 121.1 . .
C19 C20 C21 119.7(4) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
N21 C21 C20 123.1(3) . .
N21 C21 H21 118.4 . .
C20 C21 H21 118.4 . .
C26 N22 C22 117.8(3) . .
C26 N22 Er2 118.1(2) . .
C22 N22 Er2 124.1(3) . .
N22 C22 C23 122.1(4) . .
N22 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C24 C23 C22 119.0(4) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C25 C24 C23 118.8(4) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 119.5(4) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N22 C26 C25 122.6(4) . .
N22 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
C31 N23 C27 116.8(3) . .
C31 N23 Er3 121.4(2) . .
C27 N23 Er3 121.3(2) . .
N23 C27 C28 122.9(3) . .
N23 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C29 C28 C27 118.7(3) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
C30 C29 C28 119.2(3) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C29 C30 C31 118.6(3) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
N23 C31 C30 123.6(3) . .
N23 C31 H31 118.2 . .
C30 C31 H31 118.2 . .
C36 N24 C32 117.8(6) . .
N24 C32 C33 123.2(6) . .
N24 C32 H32 118.4 . .
C33 C32 H32 118.4 . .
C32 C33 C34 116.9(6) . .
C32 C33 H33 121.5 . .
C34 C33 H33 121.5 . .
C35 C34 C33 117.4(6) . .
C35 C34 H34 121.3 . .
C33 C34 H34 121.3 . .
C36 C35 C34 119.4(7) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
N24 C36 C35 125.2(6) . .
N24 C36 H36 117.4 . .
C35 C36 H36 117.4 . .
C37 N25 C41 116.3(4) . .
N25 C37 C38 124.4(5) . .
N25 C37 H37 117.8 . .
C38 C37 H37 117.8 . .
C39 C38 C37 118.7(5) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C40 C39 C38 118.4(5) . .
C40 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C39 C40 C41 119.0(5) . .
C39 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
N25 C41 C40 123.1(5) . .
N25 C41 H41 118.4 . .
C40 C41 H41 118.4 . .
C42 N26 C46 116.1(4) . .
N26 C42 C43 124.7(5) . .
N26 C42 H42 117.6 . .
C43 C42 H42 117.6 . .
C44 C43 C42 118.7(5) . .
C44 C43 H43 120.6 . .
C42 C43 H43 120.6 . .
C43 C44 C45 118.0(5) . .
C43 C44 H44 121.0 . .
C45 C44 H44 121.0 . .
C46 C45 C44 118.7(5) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
N26 C46 C45 123.6(5) . .
N26 C46 H46 118.2 . .
C45 C46 H46 118.2 . .
C47 N27 C51 115.8(5) . .
N27 C47 C48 124.1(6) . .
N27 C47 H47 117.9 . .
C48 C47 H47 117.9 . .
C47 C48 C49 118.3(5) . .
C47 C48 H48 120.9 . .
C49 C48 H48 120.9 . .
C50 C49 C48 119.1(5) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
C51 C50 C49 119.3(6) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
C50 C51 N27 123.3(5) . .
C50 C51 H51 118.3 . .
N27 C51 H51 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.248(2) .
Er1 N13 2.440(3) 2_656
Er1 N4 2.443(3) .
Er1 N12 2.446(3) 2_656
Er1 N1 2.449(3) .
Er1 N19 2.527(3) .
Er1 N20 2.570(3) .
Er1 Se1 2.9589(4) .
Er2 O1 2.241(2) .
Er2 N16 2.412(3) 2_656
Er2 N1 2.445(3) .
Er2 N7 2.458(3) .
Er2 N10 2.463(3) .
Er2 N22 2.494(3) .
Er2 N21 2.628(3) .
Er2 Se1 2.9471(4) .
Er3 O1 2.235(2) 2_656
Er3 O1 2.254(2) .
Er3 N4 2.382(3) .
Er3 N7 2.383(3) .
Er3 N16 2.386(3) .
Er3 N13 2.392(3) .
Er3 N23 2.498(3) .
O1 Er3 2.235(2) 2_656
N1 N2 1.201(4) .
N2 N3 1.147(4) .
N4 N5 1.209(4) .
N5 N6 1.145(4) .
N7 N8 1.212(4) .
N8 N9 1.144(4) .
N10 N11 1.171(4) .
N11 N12 1.174(4) .
N12 Er1 2.446(3) 2_656
N13 N14 1.211(4) .
N13 Er1 2.440(3) 2_656
N14 N15 1.142(4) .
N16 N17 1.211(4) .
N16 Er2 2.412(3) 2_656
N17 N18 1.142(4) .
Se1 C1 1.921(3) .
C1 C2 1.390(5) .
C1 C6 1.397(5) .
C2 C3 1.390(5) .
C2 H2 0.9500 .
C3 C4 1.379(5) .
C3 H3 0.9500 .
C4 C5 1.382(5) .
C4 H4 0.9500 .
C5 C6 1.387(5) .
C5 H5 0.9500 .
C6 H6 0.9500 .
N19 C7 1.337(5) .
N19 C11 1.346(4) .
C7 C8 1.388(5) .
C7 H7 0.9500 .
C8 C9 1.377(6) .
C8 H8 0.9500 .
C9 C10 1.367(6) .
C9 H9 0.9500 .
C10 C11 1.382(5) .
C10 H10 0.9500 .
C11 H11 0.9500 .
N20 C16 1.337(4) .
N20 C12 1.343(4) .
C12 C13 1.381(5) .
C12 H12 0.9500 .
C13 C14 1.376(5) .
C13 H13 0.9500 .
C14 C15 1.382(6) .
C14 H14 0.9500 .
C15 C16 1.385(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N21 C21 1.338(4) .
N21 C17 1.347(4) .
C17 C18 1.383(5) .
C17 H17 0.9500 .
C18 C19 1.382(6) .
C18 H18 0.9500 .
C19 C20 1.378(5) .
C19 H19 0.9500 .
C20 C21 1.388(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
N22 C26 1.344(5) .
N22 C22 1.344(5) .
C22 C23 1.392(5) .
C22 H22 0.9500 .
C23 C24 1.381(7) .
C23 H23 0.9500 .
C24 C25 1.366(7) .
C24 H24 0.9500 .
C25 C26 1.380(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
N23 C31 1.342(4) .
N23 C27 1.344(4) .
C27 C28 1.380(5) .
C27 H27 0.9500 .
C28 C29 1.377(5) .
C28 H28 0.9500 .
C29 C30 1.371(6) .
C29 H29 0.9500 .
C30 C31 1.372(5) .
C30 H30 0.9500 .
C31 H31 0.9500 .
N24 C36 1.287(7) .
N24 C32 1.318(7) .
C32 C33 1.371(10) .
C32 H32 0.9500 .
C33 C34 1.414(11) .
C33 H33 0.9500 .
C34 C35 1.370(10) .
C34 H34 0.9500 .
C35 C36 1.318(9) .
C35 H35 0.9500 .
C36 H36 0.9500 .
N25 C37 1.305(7) .
N25 C41 1.326(7) .
C37 C38 1.365(7) .
C37 H37 0.9500 .
C38 C39 1.355(7) .
C38 H38 0.9500 .
C39 C40 1.354(7) .
C39 H39 0.9500 .
C40 C41 1.373(7) .
C40 H40 0.9500 .
C41 H41 0.9500 .
N26 C42 1.331(6) .
N26 C46 1.337(6) .
C42 C43 1.363(7) .
C42 H42 0.9500 .
C43 C44 1.358(7) .
C43 H43 0.9500 .
C44 C45 1.406(7) .
C44 H44 0.9500 .
C45 C46 1.360(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
N27 C47 1.340(8) .
N27 C51 1.344(8) .
C47 C48 1.343(7) .
C47 H47 0.9500 .
C48 C49 1.365(7) .
C48 H48 0.9500 .
C49 C50 1.361(7) .
C49 H49 0.9500 .
C50 C51 1.338(8) .
C50 H50 0.9500 .
C51 H51 0.9500 .
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
N16 Er2 O1 Er3 -8.23(9) 2_656 2_656
N1 Er2 O1 Er3 -154.27(11) . 2_656
N7 Er2 O1 Er3 126.87(11) . 2_656
N10 Er2 O1 Er3 61.23(11) . 2_656
N22 Er2 O1 Er3 169.50(12) . 2_656
N21 Er2 O1 Er3 -27.8(2) . 2_656
Se1 Er2 O1 Er3 -92.30(8) . 2_656
N16 Er2 O1 Er1 113.96(10) 2_656 .
N1 Er2 O1 Er1 -32.08(8) . .
N7 Er2 O1 Er1 -110.94(10) . .
N10 Er2 O1 Er1 -176.57(9) . .
N22 Er2 O1 Er1 -68.31(16) . .
N21 Er2 O1 Er1 94.44(16) . .
Se1 Er2 O1 Er1 29.89(6) . .
N16 Er2 O1 Er3 -125.78(11) 2_656 .
N1 Er2 O1 Er3 88.18(10) . .
N7 Er2 O1 Er3 9.32(9) . .
N10 Er2 O1 Er3 -56.32(11) . .
N22 Er2 O1 Er3 51.95(17) . .
N21 Er2 O1 Er3 -145.30(13) . .
Se1 Er2 O1 Er3 150.14(8) . .
N13 Er1 O1 Er3 9.93(9) 2_656 2_656
N4 Er1 O1 Er3 -127.21(11) . 2_656
N12 Er1 O1 Er3 -60.42(11) 2_656 2_656
N1 Er1 O1 Er3 154.10(11) . 2_656
N19 Er1 O1 Er3 -170.33(11) . 2_656
N20 Er1 O1 Er3 24.4(2) . 2_656
Se1 Er1 O1 Er3 92.27(8) . 2_656
N13 Er1 O1 Er2 -112.12(10) 2_656 .
N4 Er1 O1 Er2 110.74(10) . .
N12 Er1 O1 Er2 177.52(9) 2_656 .
N1 Er1 O1 Er2 32.05(8) . .
N19 Er1 O1 Er2 67.61(15) . .
N20 Er1 O1 Er2 -97.63(16) . .
Se1 Er1 O1 Er2 -29.78(6) . .
N13 Er1 O1 Er3 127.48(11) 2_656 .
N4 Er1 O1 Er3 -9.66(9) . .
N12 Er1 O1 Er3 57.12(11) 2_656 .
N1 Er1 O1 Er3 -88.35(10) . .
N19 Er1 O1 Er3 -52.79(16) . .
N20 Er1 O1 Er3 141.96(13) . .
Se1 Er1 O1 Er3 -150.18(8) . .
O1 Er3 O1 Er3 0.0 2_656 2_656
N4 Er3 O1 Er3 131.83(10) . 2_656
N7 Er3 O1 Er3 -131.39(11) . 2_656
N16 Er3 O1 Er3 58.99(11) . 2_656
N13 Er3 O1 Er3 -58.32(12) . 2_656
N23 Er3 O1 Er3 179.86(10) . 2_656
O1 Er3 O1 Er2 121.84(12) 2_656 .
N4 Er3 O1 Er2 -106.34(11) . .
N7 Er3 O1 Er2 -9.55(9) . .
N16 Er3 O1 Er2 -179.18(8) . .
N13 Er3 O1 Er2 63.52(12) . .
N23 Er3 O1 Er2 -58.30(16) . .
O1 Er3 O1 Er1 -121.97(12) 2_656 .
N4 Er3 O1 Er1 9.86(9) . .
N7 Er3 O1 Er1 106.64(11) . .
N16 Er3 O1 Er1 -62.99(12) . .
N13 Er3 O1 Er1 179.71(9) . .
N23 Er3 O1 Er1 57.89(16) . .
O1 Er2 N1 N2 -113.6(3) . .
N16 Er2 N1 N2 -159.3(2) 2_656 .
N7 Er2 N1 N2 -37.4(3) . .
N10 Er2 N1 N2 -24.0(3) . .
N22 Er2 N1 N2 43.7(3) . .
N21 Er2 N1 N2 95.0(3) . .
Se1 Er2 N1 N2 153.1(3) . .
O1 Er2 N1 Er1 28.20(7) . .
N16 Er2 N1 Er1 -17.52(14) 2_656 .
N7 Er2 N1 Er1 104.47(9) . .
N10 Er2 N1 Er1 117.82(14) . .
N22 Er2 N1 Er1 -174.47(11) . .
N21 Er2 N1 Er1 -123.20(9) . .
Se1 Er2 N1 Er1 -65.09(6) . .
O1 Er1 N1 N2 113.3(3) . .
N13 Er1 N1 N2 160.3(2) 2_656 .
N4 Er1 N1 N2 37.1(3) . .
N12 Er1 N1 N2 28.4(3) 2_656 .
N19 Er1 N1 N2 -44.4(3) . .
N20 Er1 N1 N2 -95.7(3) . .
Se1 Er1 N1 N2 -153.6(3) . .
O1 Er1 N1 Er2 -28.15(7) . .
N13 Er1 N1 Er2 18.80(14) 2_656 .
N4 Er1 N1 Er2 -104.41(9) . .
N12 Er1 N1 Er2 -113.04(15) 2_656 .
N19 Er1 N1 Er2 174.14(11) . .
N20 Er1 N1 Er2 122.79(9) . .
Se1 Er1 N1 Er2 64.87(6) . .
Er2 N1 N2 N3 -103(11) . .
Er1 N1 N2 N3 127(11) . .
O1 Er3 N4 N5 -114.8(3) 2_656 .
O1 Er3 N4 N5 -174.0(3) . .
N7 Er3 N4 N5 113.1(3) . .
N16 Er3 N4 N5 -49.6(3) . .
N13 Er3 N4 N5 33.9(5) . .
N23 Er3 N4 N5 33.6(3) . .
O1 Er3 N4 Er1 50.64(12) 2_656 .
O1 Er3 N4 Er1 -8.59(8) . .
N7 Er3 N4 Er1 -81.46(10) . .
N16 Er3 N4 Er1 115.81(10) . .
N13 Er3 N4 Er1 -160.7(2) . .
N23 Er3 N4 Er1 -160.97(11) . .
O1 Er1 N4 N5 174.4(3) . .
N13 Er1 N4 N5 122.2(3) 2_656 .
N12 Er1 N4 N5 66.0(3) 2_656 .
N1 Er1 N4 N5 -109.0(3) . .
N19 Er1 N4 N5 -31.7(3) . .
N20 Er1 N4 N5 14.3(3) . .
Se1 Er1 N4 N5 -122.3(3) . .
O1 Er1 N4 Er3 8.66(8) . .
N13 Er1 N4 Er3 -43.52(14) 2_656 .
N12 Er1 N4 Er3 -99.71(11) 2_656 .
N1 Er1 N4 Er3 85.35(10) . .
N19 Er1 N4 Er3 162.58(11) . .
N20 Er1 N4 Er3 -151.35(9) . .
Se1 Er1 N4 Er3 72.01(11) . .
Er3 N4 N5 N6 -102(28) . .
Er1 N4 N5 N6 96(28) . .
O1 Er3 N7 N8 117.5(3) 2_656 .
O1 Er3 N7 N8 177.1(3) . .
N4 Er3 N7 N8 -110.3(3) . .
N16 Er3 N7 N8 -33.5(5) . .
N13 Er3 N7 N8 51.4(3) . .
N23 Er3 N7 N8 -30.8(3) . .
O1 Er3 N7 Er2 -51.41(12) 2_656 .
O1 Er3 N7 Er2 8.23(8) . .
N4 Er3 N7 Er2 80.85(10) . .
N16 Er3 N7 Er2 157.6(3) . .
N13 Er3 N7 Er2 -117.45(10) . .
N23 Er3 N7 Er2 160.28(11) . .
O1 Er2 N7 N8 -176.7(3) . .
N16 Er2 N7 N8 -122.8(3) 2_656 .
N1 Er2 N7 N8 106.5(3) . .
N10 Er2 N7 N8 -65.6(3) . .
N22 Er2 N7 N8 29.2(3) . .
N21 Er2 N7 N8 -14.0(4) . .
Se1 Er2 N7 N8 119.6(3) . .
O1 Er2 N7 Er3 -8.33(8) . .
N16 Er2 N7 Er3 45.59(13) 2_656 .
N1 Er2 N7 Er3 -85.14(10) . .
N10 Er2 N7 Er3 102.76(11) . .
N22 Er2 N7 Er3 -162.46(12) . .
N21 Er2 N7 Er3 154.36(9) . .
Se1 Er2 N7 Er3 -72.00(11) . .
Er3 N7 N8 N9 128(18) . .
Er2 N7 N8 N9 -67(18) . .
O1 Er2 N10 N11 -8.6(3) . .
N16 Er2 N10 N11 58.7(3) 2_656 .
N1 Er2 N10 N11 -88.7(3) . .
N7 Er2 N10 N11 -75.1(3) . .
N22 Er2 N10 N11 -151.9(3) . .
N21 Er2 N10 N11 140.5(3) . .
Se1 Er2 N10 N11 96.9(3) . .
Er2 N10 N11 N12 -161(12) . .
N10 N11 N12 Er1 176(100) . 2_656
O1 Er3 N13 N14 -177.7(3) 2_656 .
O1 Er3 N13 N14 -118.5(3) . .
N4 Er3 N13 N14 29.4(5) . .
N7 Er3 N13 N14 -51.0(3) . .
N16 Er3 N13 N14 111.4(3) . .
N23 Er3 N13 N14 29.7(3) . .
O1 Er3 N13 Er1 -8.72(8) 2_656 2_656
O1 Er3 N13 Er1 50.46(12) . 2_656
N4 Er3 N13 Er1 -161.7(2) . 2_656
N7 Er3 N13 Er1 117.97(10) . 2_656
N16 Er3 N13 Er1 -79.66(10) . 2_656
N23 Er3 N13 Er1 -161.37(11) . 2_656
Er3 N13 N14 N15 -134(33) . .
Er1 N13 N14 N15 61(33) 2_656 .
O1 Er3 N16 N17 173.4(3) 2_656 .
O1 Er3 N16 N17 113.4(3) . .
N4 Er3 N16 N17 46.1(3) . .
N7 Er3 N16 N17 -31.8(5) . .
N13 Er3 N16 N17 -115.4(3) . .
N23 Er3 N16 N17 -34.5(3) . .
O1 Er3 N16 Er2 7.27(8) 2_656 2_656
O1 Er3 N16 Er2 -52.73(12) . 2_656
N4 Er3 N16 Er2 -120.04(10) . 2_656
N7 Er3 N16 Er2 162.1(2) . 2_656
N13 Er3 N16 Er2 78.43(10) . 2_656
N23 Er3 N16 Er2 159.38(11) . 2_656
Er3 N16 N17 N18 127(14) . .
Er2 N16 N17 N18 -70(14) 2_656 .
O1 Er2 Se1 C1 90.41(12) . .
N16 Er2 Se1 C1 17.70(12) 2_656 .
N1 Er2 Se1 C1 164.13(13) . .
N7 Er2 Se1 C1 149.71(14) . .
N10 Er2 Se1 C1 -19.44(18) . .
N22 Er2 Se1 C1 -128.69(13) . .
N21 Er2 Se1 C1 -62.28(13) . .
O1 Er2 Se1 Er1 -22.43(5) . .
N16 Er2 Se1 Er1 -95.14(6) 2_656 .
N1 Er2 Se1 Er1 51.30(7) . .
N7 Er2 Se1 Er1 36.87(9) . .
N10 Er2 Se1 Er1 -132.28(14) . .
N22 Er2 Se1 Er1 118.47(7) . .
N21 Er2 Se1 Er1 -175.12(6) . .
O1 Er1 Se1 C1 -89.68(12) . .
N13 Er1 Se1 C1 -17.12(12) 2_656 .
N4 Er1 Se1 C1 -148.71(14) . .
N12 Er1 Se1 C1 14.10(18) 2_656 .
N1 Er1 Se1 C1 -163.38(13) . .
N19 Er1 Se1 C1 129.47(13) . .
N20 Er1 Se1 C1 61.30(12) . .
O1 Er1 Se1 Er2 22.38(5) . .
N13 Er1 Se1 Er2 94.93(6) 2_656 .
N4 Er1 Se1 Er2 -36.65(9) . .
N12 Er1 Se1 Er2 126.15(14) 2_656 .
N1 Er1 Se1 Er2 -51.33(7) . .
N19 Er1 Se1 Er2 -118.48(6) . .
N20 Er1 Se1 Er2 173.35(6) . .
Er2 Se1 C1 C2 -140.9(2) . .
Er1 Se1 C1 C2 -56.2(3) . .
Er2 Se1 C1 C6 43.0(3) . .
Er1 Se1 C1 C6 127.7(2) . .
C6 C1 C2 C3 1.2(5) . .
Se1 C1 C2 C3 -175.0(3) . .
C1 C2 C3 C4 0.0(6) . .
C2 C3 C4 C5 -1.5(6) . .
C3 C4 C5 C6 1.8(6) . .
C4 C5 C6 C1 -0.5(5) . .
C2 C1 C6 C5 -1.0(5) . .
Se1 C1 C6 C5 175.3(3) . .
O1 Er1 N19 C7 106.9(3) . .
N13 Er1 N19 C7 -73.6(3) 2_656 .
N4 Er1 N19 C7 65.0(3) . .
N12 Er1 N19 C7 -5.6(3) 2_656 .
N1 Er1 N19 C7 142.1(3) . .
N20 Er1 N19 C7 -81.3(3) . .
Se1 Er1 N19 C7 -160.8(3) . .
O1 Er1 N19 C11 -73.6(3) . .
N13 Er1 N19 C11 105.9(3) 2_656 .
N4 Er1 N19 C11 -115.5(3) . .
N12 Er1 N19 C11 173.9(3) 2_656 .
N1 Er1 N19 C11 -38.4(2) . .
N20 Er1 N19 C11 98.2(3) . .
Se1 Er1 N19 C11 18.7(3) . .
C11 N19 C7 C8 1.9(6) . .
Er1 N19 C7 C8 -178.6(3) . .
N19 C7 C8 C9 -1.2(7) . .
C7 C8 C9 C10 -0.6(7) . .
C8 C9 C10 C11 1.5(7) . .
C7 N19 C11 C10 -0.9(5) . .
Er1 N19 C11 C10 179.6(3) . .
C9 C10 C11 N19 -0.8(6) . .
O1 Er1 N20 C16 108.7(3) . .
N13 Er1 N20 C16 122.8(3) 2_656 .
N4 Er1 N20 C16 -110.1(3) . .
N12 Er1 N20 C16 -159.8(3) 2_656 .
N1 Er1 N20 C16 -8.0(3) . .
N19 Er1 N20 C16 -61.4(3) . .
Se1 Er1 N20 C16 40.6(2) . .
O1 Er1 N20 C12 -74.4(3) . .
N13 Er1 N20 C12 -60.3(3) 2_656 .
N4 Er1 N20 C12 66.8(3) . .
N12 Er1 N20 C12 17.1(3) 2_656 .
N1 Er1 N20 C12 168.9(2) . .
N19 Er1 N20 C12 115.5(3) . .
Se1 Er1 N20 C12 -142.5(3) . .
C16 N20 C12 C13 -0.3(5) . .
Er1 N20 C12 C13 -177.3(3) . .
N20 C12 C13 C14 0.7(6) . .
C12 C13 C14 C15 -0.7(6) . .
C13 C14 C15 C16 0.4(6) . .
C12 N20 C16 C15 0.0(5) . .
Er1 N20 C16 C15 177.1(3) . .
C14 C15 C16 N20 -0.1(6) . .
O1 Er2 N21 C21 85.6(3) . .
N16 Er2 N21 C21 66.7(3) 2_656 .
N1 Er2 N21 C21 -160.1(2) . .
N7 Er2 N21 C21 -60.0(3) . .
N10 Er2 N21 C21 -10.4(3) . .
N22 Er2 N21 C21 -106.0(3) . .
Se1 Er2 N21 C21 150.9(3) . .
O1 Er2 N21 C17 -106.4(3) . .
N16 Er2 N21 C17 -125.3(3) 2_656 .
N1 Er2 N21 C17 7.9(3) . .
N7 Er2 N21 C17 108.0(3) . .
N10 Er2 N21 C17 157.6(3) . .
N22 Er2 N21 C17 62.0(2) . .
Se1 Er2 N21 C17 -41.1(2) . .
C21 N21 C17 C18 2.7(5) . .
Er2 N21 C17 C18 -166.0(3) . .
N21 C17 C18 C19 -1.4(6) . .
C17 C18 C19 C20 -0.9(6) . .
C18 C19 C20 C21 1.7(6) . .
C17 N21 C21 C20 -1.8(5) . .
Er2 N21 C21 C20 166.7(3) . .
C19 C20 C21 N21 -0.4(6) . .
O1 Er2 N22 C26 -104.0(3) . .
N16 Er2 N22 C26 72.1(3) 2_656 .
N1 Er2 N22 C26 -139.9(3) . .
N7 Er2 N22 C26 -62.5(3) . .
N10 Er2 N22 C26 8.6(3) . .
N21 Er2 N22 C26 85.2(3) . .
Se1 Er2 N22 C26 162.8(2) . .
O1 Er2 N22 C22 78.3(3) . .
N16 Er2 N22 C22 -105.6(3) 2_656 .
N1 Er2 N22 C22 42.4(3) . .
N7 Er2 N22 C22 119.8(3) . .
N10 Er2 N22 C22 -169.1(3) . .
N21 Er2 N22 C22 -92.4(3) . .
Se1 Er2 N22 C22 -14.9(3) . .
C26 N22 C22 C23 0.6(5) . .
Er2 N22 C22 C23 178.3(3) . .
N22 C22 C23 C24 1.1(6) . .
C22 C23 C24 C25 -1.7(7) . .
C23 C24 C25 C26 0.5(7) . .
C22 N22 C26 C25 -1.9(5) . .
Er2 N22 C26 C25 -179.7(3) . .
C24 C25 C26 N22 1.4(6) . .
O1 Er3 N23 C31 175.7(2) 2_656 .
O1 Er3 N23 C31 -4.1(3) . .
N4 Er3 N23 C31 42.4(2) . .
N7 Er3 N23 C31 -51.4(2) . .
N16 Er3 N23 C31 127.8(3) . .
N13 Er3 N23 C31 -137.5(3) . .
O1 Er3 N23 C27 3.4(3) 2_656 .
O1 Er3 N23 C27 -176.4(2) . .
N4 Er3 N23 C27 -129.9(3) . .
N7 Er3 N23 C27 136.3(3) . .
N16 Er3 N23 C27 -44.5(2) . .
N13 Er3 N23 C27 50.2(3) . .
C31 N23 C27 C28 -2.0(5) . .
Er3 N23 C27 C28 170.6(3) . .
N23 C27 C28 C29 0.2(6) . .
C27 C28 C29 C30 1.9(6) . .
C28 C29 C30 C31 -2.0(6) . .
C27 N23 C31 C30 1.9(5) . .
Er3 N23 C31 C30 -170.7(3) . .
C29 C30 C31 N23 0.1(6) . .
C36 N24 C32 C33 1.4(8) . .
N24 C32 C33 C34 -0.9(9) . .
C32 C33 C34 C35 -0.6(8) . .
C33 C34 C35 C36 1.6(8) . .
C32 N24 C36 C35 -0.2(8) . .
C34 C35 C36 N24 -1.3(8) . .
C41 N25 C37 C38 3.1(9) . .
N25 C37 C38 C39 -0.7(10) . .
C37 C38 C39 C40 -0.4(8) . .
C38 C39 C40 C41 -1.0(8) . .
C37 N25 C41 C40 -4.6(9) . .
C39 C40 C41 N25 3.6(9) . .
C46 N26 C42 C43 -0.2(7) . .
N26 C42 C43 C44 3.7(8) . .
C42 C43 C44 C45 -4.6(8) . .
C43 C44 C45 C46 2.2(9) . .
C42 N26 C46 C45 -2.4(7) . .
C44 C45 C46 N26 1.3(9) . .
C51 N27 C47 C48 3.2(10) . .
N27 C47 C48 C49 -2.3(9) . .
C47 C48 C49 C50 -0.3(9) . .
C48 C49 C50 C51 1.7(9) . .
C49 C50 C51 N27 -0.8(10) . .
C47 N27 C51 C50 -1.6(10) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337942
