#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314522.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_4314522
loop_
_publ_author_name
'Karsten Krogh-Jespersen'
'Michael D. Romanelli'
'Jonathan H. Melman'
'Thomas J. Emge'
'John G. Brennan'
_publ_section_title
;
 Covalent Bonding and the Trans Influence in Lanthanide Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              552
_journal_page_last               560
_journal_paper_doi               10.1021/ic901571m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C30 H24 Er F15 O3 Se3'
_chemical_formula_weight         1121.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.766(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4806(19)
_cell_length_b                   15.6254(15)
_cell_length_c                   23.555(2)
_cell_measurement_reflns_used    8497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.70
_cell_measurement_theta_min      2.57
_cell_volume                     6900.2(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            87626
_diffrn_reflns_theta_full        31.72
_diffrn_reflns_theta_max         31.72
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.711
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.794
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.515(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1874
_refine_ls_number_reflns         44278
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                36271
_reflns_number_total             44278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901571m_si_002_1.cif
_cod_data_source_block           m222
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6900.1(12)
_cod_database_code               4314522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.452728(13) 0.643892(14) 0.910478(11) 0.01788(5) Uani 1 d . . .
Se1 Se 0.38437(3) 0.70621(4) 0.99394(3) 0.02246(12) Uani 1 d . . .
Se2 Se 0.47107(3) 0.48761(4) 0.97127(3) 0.02205(12) Uani 1 d . . .
Se3 Se 0.53808(4) 0.58716(4) 0.83659(3) 0.02780(13) Uani 1 d . . .
O1 O 0.5576(2) 0.7058(3) 0.9643(2) 0.0321(10) Uani 1 d . . .
O2 O 0.4180(2) 0.7781(3) 0.87106(19) 0.0255(9) Uani 1 d . . .
O3 O 0.3457(2) 0.5977(3) 0.85020(18) 0.0219(8) Uani 1 d . . .
F1 F 0.4939(2) 0.6544(3) 1.11263(16) 0.0404(10) Uani 1 d . . .
F2 F 0.4900(2) 0.5271(3) 1.18759(19) 0.0545(13) Uani 1 d . . .
F3 F 0.3781(3) 0.4151(3) 1.1628(2) 0.0618(14) Uani 1 d . . .
F4 F 0.2713(3) 0.4326(3) 1.0628(2) 0.0527(12) Uani 1 d . . .
F5 F 0.2743(2) 0.5599(3) 0.98676(17) 0.0359(9) Uani 1 d . . .
F6 F 0.63459(19) 0.5099(2) 0.99887(17) 0.0296(8) Uani 1 d . . .
F7 F 0.73056(19) 0.4295(3) 0.9550(2) 0.0409(10) Uani 1 d . . .
F8 F 0.6877(2) 0.3137(3) 0.8671(2) 0.0444(11) Uani 1 d . . .
F9 F 0.5470(2) 0.2786(2) 0.82240(17) 0.0383(10) Uani 1 d . . .
F10 F 0.45008(19) 0.3535(2) 0.86886(17) 0.0331(8) Uani 1 d . . .
F11 F 0.6544(2) 0.7089(3) 0.81166(19) 0.0405(10) Uani 1 d . . .
F12 F 0.6415(2) 0.8338(3) 0.73198(19) 0.0423(10) Uani 1 d . . .
F13 F 0.5111(3) 0.8795(3) 0.6630(2) 0.0546(13) Uani 1 d . . .
F14 F 0.3932(2) 0.7961(4) 0.67304(19) 0.0616(14) Uani 1 d . . .
F15 F 0.4057(2) 0.6641(3) 0.74971(18) 0.0479(11) Uani 1 d . . .
C1 C 0.3846(3) 0.6127(4) 1.0466(3) 0.0246(12) Uani 1 d . . .
C2 C 0.4377(3) 0.6014(4) 1.0988(3) 0.0295(14) Uani 1 d . . .
C3 C 0.4364(4) 0.5349(5) 1.1377(3) 0.0413(19) Uani 1 d . . .
C4 C 0.3807(4) 0.4803(5) 1.1252(3) 0.0390(17) Uani 1 d . . .
C5 C 0.3256(4) 0.4887(4) 1.0737(3) 0.0343(14) Uani 1 d . . .
C6 C 0.3289(3) 0.5542(4) 1.0354(3) 0.0266(12) Uani 1 d . . .
C7 C 0.5388(3) 0.4346(3) 0.9360(3) 0.0206(11) Uani 1 d . . .
C8 C 0.6108(3) 0.4511(4) 0.9566(3) 0.0215(11) Uani 1 d . . .
C9 C 0.6602(3) 0.4118(4) 0.9334(3) 0.0262(12) Uani 1 d . . .
C10 C 0.6394(4) 0.3544(4) 0.8890(3) 0.0288(14) Uani 1 d . . .
C11 C 0.5674(4) 0.3355(4) 0.8666(3) 0.0268(13) Uani 1 d . . .
C12 C 0.5185(3) 0.3756(4) 0.8908(3) 0.0225(11) Uani 1 d . . .
C13 C 0.5301(3) 0.6815(4) 0.7839(3) 0.0230(12) Uani 1 d . . .
C14 C 0.5887(3) 0.7278(4) 0.7771(3) 0.0267(13) Uani 1 d . . .
C15 C 0.5833(4) 0.7921(4) 0.7367(3) 0.0288(13) Uani 1 d . . .
C16 C 0.5176(4) 0.8157(5) 0.7018(3) 0.0361(15) Uani 1 d . . .
C17 C 0.4576(3) 0.7716(5) 0.7060(3) 0.0369(16) Uani 1 d . . .
C18 C 0.4650(3) 0.7066(4) 0.7459(3) 0.0295(13) Uani 1 d . . .
C19 C 0.5806(3) 0.7036(5) 1.0294(3) 0.0309(14) Uani 1 d . . .
H1A H 0.5729 0.6461 1.0441 0.037 Uiso 1 calc R . .
H2B H 0.5536 0.7460 1.0461 0.037 Uiso 1 calc R . .
C20 C 0.6593(3) 0.7257(5) 1.0462(3) 0.0426(18) Uani 1 d . . .
H3A H 0.6733 0.7583 1.0836 0.051 Uiso 1 calc R . .
H4B H 0.6891 0.6736 1.0500 0.051 Uiso 1 calc R . .
C21 C 0.6651(4) 0.7797(6) 0.9949(4) 0.049(2) Uani 1 d . . .
H5A H 0.6489 0.8389 0.9986 0.059 Uiso 1 calc R . .
H6B H 0.7149 0.7813 0.9920 0.059 Uiso 1 calc R . .
C22 C 0.6184(4) 0.7369(6) 0.9435(3) 0.0463(19) Uani 1 d . . .
H7A H 0.6433 0.6887 0.9304 0.056 Uiso 1 calc R . .
H8B H 0.6019 0.7775 0.9103 0.056 Uiso 1 calc R . .
C23 C 0.3490(4) 0.8023(4) 0.8310(3) 0.0446(19) Uani 1 d . . .
H9A H 0.3100 0.7927 0.8499 0.054 Uiso 1 calc R . .
H10B H 0.3390 0.7684 0.7941 0.054 Uiso 1 calc R . .
C24 C 0.3552(4) 0.8945(5) 0.8184(3) 0.0428(18) Uani 1 d . . .
H11A H 0.3080 0.9227 0.8065 0.051 Uiso 1 calc R . .
H12B H 0.3800 0.9034 0.7873 0.051 Uiso 1 calc R . .
C25 C 0.4000(4) 0.9263(4) 0.8785(4) 0.0463(19) Uani 1 d . . .
H13A H 0.4231 0.9817 0.8749 0.056 Uiso 1 calc R . .
H14B H 0.3706 0.9325 0.9066 0.056 Uiso 1 calc R . .
C26 C 0.4542(4) 0.8560(5) 0.8971(4) 0.060(3) Uani 1 d . . .
H15A H 0.4963 0.8672 0.8823 0.072 Uiso 1 calc R . .
H16B H 0.4701 0.8513 0.9406 0.072 Uiso 1 calc R . .
C27 C 0.3424(3) 0.5139(4) 0.8210(3) 0.0258(12) Uani 1 d . . .
H17A H 0.3892 0.4846 0.8328 0.031 Uiso 1 calc R . .
H18B H 0.3272 0.5199 0.7775 0.031 Uiso 1 calc R . .
C28 C 0.2873(4) 0.4663(4) 0.8431(3) 0.0329(15) Uani 1 d . . .
H19A H 0.3071 0.4466 0.8842 0.040 Uiso 1 calc R . .
H20B H 0.2681 0.4166 0.8177 0.040 Uiso 1 calc R . .
C29 C 0.2307(3) 0.5349(5) 0.8389(3) 0.0351(15) Uani 1 d . . .
H21A H 0.1958 0.5342 0.7995 0.042 Uiso 1 calc R . .
H22B H 0.2050 0.5260 0.8693 0.042 Uiso 1 calc R . .
C30 C 0.2717(3) 0.6186(4) 0.8490(3) 0.0257(12) Uani 1 d . . .
H23A H 0.2511 0.6595 0.8168 0.031 Uiso 1 calc R . .
H24B H 0.2698 0.6446 0.8869 0.031 Uiso 1 calc R . .
Er2 Er 0.202060(12) 0.810979(14) 0.417748(11) 0.01678(5) Uani 1 d . . .
Se4 Se 0.12662(3) 0.76089(4) 0.50021(3) 0.02441(12) Uani 1 d . . .
Se5 Se 0.22816(3) 0.96660(3) 0.47978(3) 0.02026(11) Uani 1 d . . .
Se6 Se 0.29896(3) 0.86691(4) 0.35437(3) 0.02253(12) Uani 1 d . . .
O4 O 0.2942(2) 0.7298(3) 0.47358(18) 0.0242(9) Uani 1 d . . .
O5 O 0.1650(2) 0.6807(2) 0.37327(18) 0.0232(8) Uani 1 d . . .
O6 O 0.1016(2) 0.8590(2) 0.35035(18) 0.0211(8) Uani 1 d . . .
F16 F 0.2259(2) 0.8135(3) 0.62319(17) 0.0409(10) Uani 1 d . . .
F17 F 0.2270(2) 0.9558(3) 0.68700(18) 0.0490(12) Uani 1 d . . .
F18 F 0.1324(2) 1.0830(3) 0.64516(17) 0.0411(10) Uani 1 d . . .
F19 F 0.0349(2) 1.0665(2) 0.53956(18) 0.0350(9) Uani 1 d . . .
F20 F 0.03142(18) 0.9233(2) 0.47458(15) 0.0281(7) Uani 1 d . . .
F21 F 0.39278(18) 0.9629(2) 0.50759(16) 0.0284(8) Uani 1 d . . .
F22 F 0.48126(17) 1.0532(2) 0.46082(17) 0.0310(8) Uani 1 d . . .
F23 F 0.42901(19) 1.1681(2) 0.37341(16) 0.0316(8) Uani 1 d . . .
F24 F 0.2860(2) 1.1924(2) 0.33290(15) 0.0276(8) Uani 1 d . . .
F25 F 0.19601(17) 1.1029(2) 0.37806(16) 0.0289(8) Uani 1 d . . .
F26 F 0.17351(18) 0.8286(3) 0.24375(16) 0.0333(8) Uani 1 d . . .
F27 F 0.1626(2) 0.7149(3) 0.15714(18) 0.0476(11) Uani 1 d . . .
F28 F 0.2718(3) 0.6052(3) 0.15839(19) 0.0520(12) Uani 1 d . . .
F29 F 0.3945(2) 0.6151(3) 0.24818(19) 0.0471(11) Uani 1 d . . .
F30 F 0.40631(18) 0.7283(3) 0.33535(17) 0.0357(9) Uani 1 d . . .
C31 C 0.1276(3) 0.8618(4) 0.5466(3) 0.0227(12) Uani 1 d . . .
C32 C 0.1769(3) 0.8733(4) 0.6012(3) 0.0295(13) Uani 1 d . . .
C33 C 0.1787(3) 0.9472(4) 0.6336(3) 0.0303(14) Uani 1 d . . .
C34 C 0.1307(3) 1.0105(4) 0.6133(3) 0.0281(13) Uani 1 d . . .
C35 C 0.0812(3) 1.0025(4) 0.5597(3) 0.0241(12) Uani 1 d . . .
C36 C 0.0795(3) 0.9279(4) 0.5272(2) 0.0211(11) Uani 1 d . . .
C37 C 0.2906(3) 1.0281(3) 0.4442(2) 0.0172(10) Uani 1 d . . .
C38 C 0.3643(3) 1.0182(4) 0.4633(3) 0.0207(11) Uani 1 d . . .
C39 C 0.4106(3) 1.0647(4) 0.4402(3) 0.0233(12) Uani 1 d . . .
C40 C 0.3838(3) 1.1223(4) 0.3960(3) 0.0224(12) Uani 1 d . . .
C41 C 0.3113(3) 1.1347(3) 0.3757(2) 0.0211(11) Uani 1 d . . .
C42 C 0.2664(3) 1.0881(3) 0.3996(2) 0.0190(10) Uani 1 d . . .
C43 C 0.2903(3) 0.7827(4) 0.2937(3) 0.0211(11) Uani 1 d . . .
C44 C 0.2292(3) 0.7766(4) 0.2461(3) 0.0243(12) Uani 1 d . . .
C45 C 0.2232(3) 0.7176(4) 0.2018(3) 0.0268(13) Uani 1 d . . .
C46 C 0.2771(4) 0.6627(5) 0.2022(3) 0.0320(14) Uani 1 d . . .
C47 C 0.3393(4) 0.6678(4) 0.2473(3) 0.0310(14) Uani 1 d . . .
C48 C 0.3444(3) 0.7269(4) 0.2917(3) 0.0257(12) Uani 1 d . . .
C49 C 0.3431(3) 0.6783(4) 0.4505(3) 0.0268(12) Uani 1 d . . .
H25A H 0.3324 0.6840 0.4071 0.032 Uiso 1 calc R . .
H26B H 0.3405 0.6171 0.4606 0.032 Uiso 1 calc R . .
C50 C 0.4153(4) 0.7153(5) 0.4806(3) 0.0388(16) Uani 1 d . . .
H27A H 0.4236 0.7698 0.4620 0.047 Uiso 1 calc R . .
H28B H 0.4541 0.6746 0.4800 0.047 Uiso 1 calc R . .
C51 C 0.4096(4) 0.7296(5) 0.5434(3) 0.0424(18) Uani 1 d . . .
H29A H 0.4397 0.7784 0.5622 0.051 Uiso 1 calc R . .
H30B H 0.4245 0.6778 0.5679 0.051 Uiso 1 calc R . .
C52 C 0.3304(3) 0.7488(4) 0.5358(3) 0.0297(13) Uani 1 d . . .
H31A H 0.3113 0.7124 0.5623 0.036 Uiso 1 calc R . .
H32B H 0.3236 0.8096 0.5448 0.036 Uiso 1 calc R . .
C53 C 0.1270(3) 0.6582(4) 0.3123(3) 0.0274(12) Uani 1 d . . .
H33A H 0.1602 0.6339 0.2914 0.033 Uiso 1 calc R . .
H34B H 0.1034 0.7092 0.2905 0.033 Uiso 1 calc R . .
C54 C 0.0723(4) 0.5923(5) 0.3181(3) 0.0369(16) Uani 1 d . . .
H35A H 0.0238 0.6175 0.3070 0.044 Uiso 1 calc R . .
H36B H 0.0729 0.5426 0.2922 0.044 Uiso 1 calc R . .
C55 C 0.0926(4) 0.5650(5) 0.3819(3) 0.0376(16) Uani 1 d . . .
H37A H 0.0590 0.5888 0.4027 0.045 Uiso 1 calc R . .
H38B H 0.0929 0.5019 0.3853 0.045 Uiso 1 calc R . .
C56 C 0.1664(3) 0.6011(4) 0.4068(3) 0.0267(12) Uani 1 d . . .
H39A H 0.1758 0.6130 0.4495 0.032 Uiso 1 calc R . .
H40B H 0.2032 0.5613 0.4006 0.032 Uiso 1 calc R . .
C57 C 0.0265(3) 0.8365(4) 0.3450(3) 0.0224(11) Uani 1 d . . .
H41A H 0.0216 0.8113 0.3823 0.027 Uiso 1 calc R . .
H42B H 0.0089 0.7946 0.3128 0.027 Uiso 1 calc R . .
C58 C -0.0153(3) 0.9204(4) 0.3314(3) 0.0296(13) Uani 1 d . . .
H43A H -0.0465 0.9205 0.2905 0.035 Uiso 1 calc R . .
H44B H -0.0450 0.9293 0.3590 0.035 Uiso 1 calc R . .
C59 C 0.0420(3) 0.9893(4) 0.3396(3) 0.0249(12) Uani 1 d . . .
H45A H 0.0249 1.0391 0.3136 0.030 Uiso 1 calc R . .
H46B H 0.0579 1.0089 0.3811 0.030 Uiso 1 calc R . .
C60 C 0.1003(3) 0.9423(3) 0.3219(3) 0.0220(11) Uani 1 d . . .
H47A H 0.0890 0.9363 0.2785 0.026 Uiso 1 calc R . .
H48B H 0.1466 0.9722 0.3364 0.026 Uiso 1 calc R . .
Er3 Er 0.306140(12) 0.322400(13) 0.597365(10) 0.01591(5) Uani 1 d . . .
Se7 Se 0.24822(3) 0.37591(3) 0.68936(3) 0.02096(11) Uani 1 d . . .
Se8 Se 0.26848(3) 0.47030(4) 0.52850(2) 0.02038(11) Uani 1 d . . .
Se9 Se 0.37069(3) 0.25746(4) 0.51252(3) 0.02461(13) Uani 1 d . . .
O7 O 0.4144(2) 0.3824(3) 0.64717(17) 0.0227(8) Uani 1 d . . .
O8 O 0.3540(2) 0.1938(3) 0.6396(2) 0.0264(9) Uani 1 d . . .
O9 O 0.1984(2) 0.2556(2) 0.55395(18) 0.0207(8) Uani 1 d . . .
F31 F 0.11666(18) 0.2686(3) 0.69449(17) 0.0354(9) Uani 1 d . . .
F32 F 0.10561(19) 0.1293(3) 0.75774(18) 0.0383(9) Uani 1 d . . .
F33 F 0.2240(2) 0.0518(3) 0.82541(18) 0.0389(10) Uani 1 d . . .
F34 F 0.3551(2) 0.1186(3) 0.83082(19) 0.0425(10) Uani 1 d . . .
F35 F 0.36719(18) 0.2599(3) 0.77092(17) 0.0371(9) Uani 1 d . . .
F36 F 0.33205(17) 0.5728(2) 0.64483(16) 0.0306(8) Uani 1 d . . .
F37 F 0.2648(2) 0.6648(3) 0.71074(16) 0.0378(9) Uani 1 d . . .
F38 F 0.1207(2) 0.6743(3) 0.68056(17) 0.0398(10) Uani 1 d . . .
F39 F 0.04304(18) 0.5925(2) 0.58248(17) 0.0332(9) Uani 1 d . . .
F40 F 0.10803(18) 0.5012(2) 0.51558(16) 0.0279(8) Uani 1 d . . .
F41 F 0.4659(2) 0.3958(3) 0.47886(19) 0.0458(11) Uani 1 d . . .
F42 F 0.4335(3) 0.5183(3) 0.3948(2) 0.0648(16) Uani 1 d . . .
F43 F 0.3009(3) 0.5259(3) 0.3203(2) 0.0610(14) Uani 1 d . . .
F44 F 0.1996(2) 0.4124(3) 0.3300(2) 0.0515(12) Uani 1 d . . .
F45 F 0.22854(17) 0.2943(2) 0.41567(16) 0.0298(8) Uani 1 d . . .
C61 C 0.2428(3) 0.2705(4) 0.7298(3) 0.0211(11) Uani 1 d . . .
C62 C 0.1766(3) 0.2340(4) 0.7278(3) 0.0227(11) Uani 1 d . . .
C63 C 0.1698(3) 0.1621(4) 0.7599(3) 0.0249(12) Uani 1 d . . .
C64 C 0.2298(3) 0.1229(4) 0.7942(3) 0.0254(12) Uani 1 d . . .
C65 C 0.2962(3) 0.1562(4) 0.7971(3) 0.0283(13) Uani 1 d . . .
C66 C 0.3009(3) 0.2292(4) 0.7650(3) 0.0234(12) Uani 1 d . . .
C67 C 0.2224(3) 0.5323(3) 0.5780(2) 0.0171(10) Uani 1 d . . .
C68 C 0.2608(3) 0.5762(3) 0.6284(2) 0.0195(10) Uani 1 d . . .
C69 C 0.2274(3) 0.6231(4) 0.6627(3) 0.0238(12) Uani 1 d . . .
C70 C 0.1531(3) 0.6279(4) 0.6477(3) 0.0241(12) Uani 1 d . . .
C71 C 0.1141(3) 0.5858(4) 0.5973(3) 0.0226(11) Uani 1 d . . .
C72 C 0.1486(3) 0.5401(3) 0.5641(2) 0.0201(11) Uani 1 d . . .
C73 C 0.3485(3) 0.3409(4) 0.4520(3) 0.0253(13) Uani 1 d . . .
C74 C 0.3994(4) 0.3994(4) 0.4432(3) 0.0357(16) Uani 1 d . . .
C75 C 0.3843(4) 0.4609(5) 0.4017(4) 0.0424(19) Uani 1 d . . .
C76 C 0.3174(5) 0.4666(5) 0.3627(4) 0.044(2) Uani 1 d . . .
C77 C 0.2653(4) 0.4079(4) 0.3680(3) 0.0348(15) Uani 1 d . . .
C78 C 0.2809(3) 0.3476(4) 0.4117(3) 0.0263(12) Uani 1 d . . .
C79 C 0.4438(3) 0.3971(4) 0.7106(3) 0.0283(13) Uani 1 d . . .
H49A H 0.4379 0.3458 0.7334 0.034 Uiso 1 calc R . .
H50B H 0.4198 0.4462 0.7238 0.034 Uiso 1 calc R . .
C80 C 0.5209(3) 0.4159(4) 0.7181(3) 0.0247(12) Uani 1 d . . .
H51A H 0.5486 0.3627 0.7185 0.030 Uiso 1 calc R . .
H52B H 0.5417 0.4485 0.7548 0.030 Uiso 1 calc R . .
C81 C 0.5182(3) 0.4694(4) 0.6638(3) 0.0261(12) Uani 1 d . . .
H53A H 0.5648 0.4696 0.6545 0.031 Uiso 1 calc R . .
H54B H 0.5040 0.5291 0.6689 0.031 Uiso 1 calc R . .
C82 C 0.4616(3) 0.4239(4) 0.6160(3) 0.0271(13) Uani 1 d . . .
H55A H 0.4346 0.4653 0.5864 0.033 Uiso 1 calc R . .
H56B H 0.4837 0.3808 0.5956 0.033 Uiso 1 calc R . .
C83 C 0.3155(3) 0.1124(4) 0.6362(3) 0.0303(14) Uani 1 d . . .
H57A H 0.2954 0.0948 0.5946 0.036 Uiso 1 calc R . .
H58B H 0.2761 0.1176 0.6551 0.036 Uiso 1 calc R . .
C84 C 0.3696(4) 0.0488(4) 0.6685(4) 0.0422(18) Uani 1 d . . .
H59A H 0.3579 -0.0097 0.6527 0.051 Uiso 1 calc R . .
H60B H 0.3735 0.0489 0.7113 0.051 Uiso 1 calc R . .
C85 C 0.4371(4) 0.0814(4) 0.6563(4) 0.0394(17) Uani 1 d . . .
H61A H 0.4799 0.0587 0.6854 0.047 Uiso 1 calc R . .
H62B H 0.4391 0.0653 0.6161 0.047 Uiso 1 calc R . .
C86 C 0.4315(3) 0.1758(4) 0.6620(3) 0.0357(15) Uani 1 d . . .
H63A H 0.4498 0.1939 0.7037 0.043 Uiso 1 calc R . .
H64B H 0.4586 0.2060 0.6381 0.043 Uiso 1 calc R . .
C87 C 0.1284(3) 0.2917(5) 0.5516(3) 0.0314(14) Uani 1 d . . .
H65A H 0.1328 0.3514 0.5663 0.038 Uiso 1 calc R . .
H66B H 0.1038 0.2571 0.5754 0.038 Uiso 1 calc R . .
C88 C 0.0894(4) 0.2882(5) 0.4875(3) 0.0410(17) Uani 1 d . . .
H67A H 0.1020 0.3377 0.4661 0.049 Uiso 1 calc R . .
H68B H 0.0371 0.2877 0.4819 0.049 Uiso 1 calc R . .
C89 C 0.1145(3) 0.2047(4) 0.4666(3) 0.0296(13) Uani 1 d . . .
H69A H 0.0787 0.1589 0.4643 0.035 Uiso 1 calc R . .
H70B H 0.1228 0.2119 0.4272 0.035 Uiso 1 calc R . .
C90 C 0.1834(3) 0.1835(3) 0.5125(3) 0.0226(11) Uani 1 d . . .
H71A H 0.1782 0.1299 0.5334 0.027 Uiso 1 calc R . .
H72B H 0.2227 0.1761 0.4937 0.027 Uiso 1 calc R . .
Er4 Er 0.055847(13) 0.162543(15) 0.102690(11) 0.01749(5) Uani 1 d . . .
Se10 Se -0.01656(3) 0.10059(3) 0.18368(3) 0.02151(11) Uani 1 d . . .
Se11 Se 0.02470(3) 0.02187(4) 0.02622(3) 0.02137(11) Uani 1 d . . .
Se12 Se 0.12965(3) 0.23878(4) 0.02760(3) 0.02667(13) Uani 1 d . . .
O10 O -0.0487(2) 0.2313(2) 0.05447(18) 0.0217(8) Uani 1 d . . .
O11 O 0.1072(2) 0.2825(3) 0.1572(2) 0.0294(10) Uani 1 d . . .
O12 O 0.1590(2) 0.0974(2) 0.15681(17) 0.0194(8) Uani 1 d . . .
F46 F 0.0851(2) 0.1989(3) 0.28959(17) 0.0369(9) Uani 1 d . . .
F47 F 0.0638(2) 0.3447(3) 0.34246(19) 0.0477(11) Uani 1 d . . .
F48 F -0.0592(2) 0.4339(3) 0.3028(2) 0.0482(11) Uani 1 d . . .
F49 F -0.1645(2) 0.3717(3) 0.2099(2) 0.0454(10) Uani 1 d . . .
F50 F -0.14386(19) 0.2276(3) 0.15542(18) 0.0369(9) Uani 1 d . . .
F51 F 0.08603(19) -0.0826(2) 0.14275(17) 0.0324(8) Uani 1 d . . .
F52 F 0.0174(2) -0.1801(3) 0.20379(17) 0.0414(10) Uani 1 d . . .
F53 F -0.1275(2) -0.1973(3) 0.16688(18) 0.0443(10) Uani 1 d . . .
F54 F -0.20255(19) -0.1174(3) 0.06642(19) 0.0386(10) Uani 1 d . . .
F55 F -0.1345(2) -0.0215(2) 0.00410(17) 0.0344(9) Uani 1 d . . .
F56 F 0.2173(2) 0.0886(3) -0.00326(19) 0.0479(12) Uani 1 d . . .
F57 F 0.1793(3) -0.0286(3) -0.0898(2) 0.0575(14) Uani 1 d . . .
F58 F 0.0534(3) -0.0126(3) -0.1751(2) 0.0584(14) Uani 1 d . . .
F59 F -0.0377(2) 0.1148(3) -0.16896(19) 0.0475(11) Uani 1 d . . .
F60 F -0.00782(19) 0.2226(2) -0.07742(17) 0.0345(9) Uani 1 d . . .
C91 C -0.0281(3) 0.2064(3) 0.2201(2) 0.0194(11) Uani 1 d . . .
C92 C 0.0231(3) 0.2403(4) 0.2684(3) 0.0248(12) Uani 1 d . . .
C93 C 0.0131(3) 0.3153(4) 0.2963(3) 0.0302(13) Uani 1 d . . .
C94 C -0.0504(4) 0.3599(4) 0.2761(3) 0.0318(14) Uani 1 d . . .
C95 C -0.1014(3) 0.3294(4) 0.2294(3) 0.0331(15) Uani 1 d . . .
C96 C -0.0912(3) 0.2544(4) 0.2014(3) 0.0263(12) Uani 1 d . . .
C97 C -0.0223(3) -0.0460(3) 0.0720(2) 0.0213(11) Uani 1 d . . .
C98 C 0.0136(3) -0.0890(4) 0.1228(3) 0.0236(11) Uani 1 d . . .
C99 C -0.0204(3) -0.1382(4) 0.1544(3) 0.0262(12) Uani 1 d . . .
C100 C -0.0930(4) -0.1486(4) 0.1362(3) 0.0307(14) Uani 1 d . . .
C101 C -0.1306(3) -0.1076(4) 0.0856(3) 0.0277(13) Uani 1 d . . .
C102 C -0.0958(3) -0.0575(4) 0.0537(3) 0.0244(12) Uani 1 d . . .
C103 C 0.1059(4) 0.1611(4) -0.0370(3) 0.0312(14) Uani 1 d . . .
C104 C 0.1530(4) 0.0957(4) -0.0431(3) 0.0351(16) Uani 1 d . . .
C105 C 0.1357(4) 0.0363(4) -0.0880(3) 0.0383(17) Uani 1 d . . .
C106 C 0.0717(5) 0.0425(4) -0.1311(3) 0.0401(18) Uani 1 d . . .
C107 C 0.0244(4) 0.1076(4) -0.1270(3) 0.0364(15) Uani 1 d . . .
C108 C 0.0414(3) 0.1642(4) -0.0807(3) 0.0295(13) Uani 1 d . . .
C109 C -0.1161(3) 0.1822(4) 0.0301(3) 0.0309(14) Uani 1 d . . .
H73A H -0.1298 0.1503 0.0617 0.037 Uiso 1 calc R . .
H74B H -0.1108 0.1412 -0.0005 0.037 Uiso 1 calc R . .
C110 C -0.1709(3) 0.2507(4) 0.0037(3) 0.0348(15) Uani 1 d . . .
H75A H -0.2104 0.2271 -0.0282 0.042 Uiso 1 calc R . .
H76B H -0.1907 0.2769 0.0342 0.042 Uiso 1 calc R . .
C111 C -0.1274(3) 0.3146(5) -0.0201(3) 0.0352(15) Uani 1 d . . .
H77C H -0.1509 0.3713 -0.0265 0.042 Uiso 1 calc R . .
H78D H -0.1190 0.2945 -0.0575 0.042 Uiso 1 calc R . .
C112 C -0.0584(3) 0.3176(4) 0.0293(3) 0.0271(12) Uani 1 d . . .
H79E H -0.0179 0.3334 0.0137 0.032 Uiso 1 calc R . .
H80F H -0.0620 0.3600 0.0596 0.032 Uiso 1 calc R . .
C113 C 0.0729(4) 0.3662(5) 0.1537(4) 0.051(2) Uani 1 d . . .
H81G H 0.0491 0.3803 0.1120 0.062 Uiso 1 calc R . .
H82H H 0.0363 0.3652 0.1758 0.062 Uiso 1 calc R . .
C114 C 0.1241(5) 0.4273(6) 0.1775(7) 0.113(6) Uani 1 d . . .
H83I H 0.1218 0.4432 0.2177 0.136 Uiso 1 calc R . .
H84J H 0.1160 0.4794 0.1527 0.136 Uiso 1 calc R . .
C115 C 0.1955(4) 0.3892(5) 0.1799(5) 0.060(3) Uani 1 d . . .
H85K H 0.2100 0.4029 0.1438 0.072 Uiso 1 calc R . .
H86L H 0.2326 0.4102 0.2148 0.072 Uiso 1 calc R . .
C116 C 0.1836(3) 0.2961(5) 0.1845(4) 0.0427(18) Uani 1 d . . .
H87M H 0.2125 0.2632 0.1633 0.051 Uiso 1 calc R . .
H88N H 0.1968 0.2778 0.2263 0.051 Uiso 1 calc R . .
C117 C 0.1793(3) 0.0751(4) 0.2200(3) 0.0243(12) Uani 1 d . . .
H89O H 0.1492 0.0279 0.2278 0.029 Uiso 1 calc R . .
H90P H 0.1741 0.1252 0.2442 0.029 Uiso 1 calc R . .
C118 C 0.2564(3) 0.0475(4) 0.2338(3) 0.0262(12) Uani 1 d . . .
H91Q H 0.2690 0.0077 0.2677 0.031 Uiso 1 calc R . .
H92R H 0.2890 0.0974 0.2421 0.031 Uiso 1 calc R . .
C119 C 0.2585(3) 0.0031(4) 0.1767(3) 0.0278(13) Uani 1 d . . .
H93S H 0.3078 0.0004 0.1728 0.033 Uiso 1 calc R . .
H94T H 0.2391 -0.0557 0.1749 0.033 Uiso 1 calc R . .
C120 C 0.2120(3) 0.0588(4) 0.1296(3) 0.0250(12) Uani 1 d . . .
H95A H 0.2408 0.1038 0.1173 0.030 Uiso 1 calc R . .
H96B H 0.1879 0.0242 0.0946 0.030 Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O3 Er1 O1 172.89(15) . . ?
O3 Er1 O2 85.39(14) . . ?
O1 Er1 O2 87.66(16) . . ?
O3 Er1 Se2 90.59(10) . . ?
O1 Er1 Se2 96.52(12) . . ?
O2 Er1 Se2 167.16(11) . . ?
O3 Er1 Se1 91.02(10) . . ?
O1 Er1 Se1 89.27(12) . . ?
O2 Er1 Se1 79.98(11) . . ?
Se2 Er1 Se1 87.916(19) . . ?
O3 Er1 Se3 96.14(10) . . ?
O1 Er1 Se3 83.68(12) . . ?
O2 Er1 Se3 101.04(11) . . ?
Se2 Er1 Se3 91.511(19) . . ?
Se1 Er1 Se3 172.82(2) . . ?
C1 Se1 Er1 105.55(17) . . ?
C7 Se2 Er1 99.30(16) . . ?
C13 Se3 Er1 101.51(17) . . ?
C19 O1 C22 107.9(5) . . ?
C19 O1 Er1 122.4(4) . . ?
C22 O1 Er1 128.6(4) . . ?
C26 O2 C23 108.0(5) . . ?
C26 O2 Er1 122.2(4) . . ?
C23 O2 Er1 127.4(4) . . ?
C30 O3 C27 105.7(4) . . ?
C30 O3 Er1 131.5(3) . . ?
C27 O3 Er1 119.0(3) . . ?
C2 C1 C6 116.2(6) . . ?
C2 C1 Se1 122.8(5) . . ?
C6 C1 Se1 121.0(5) . . ?
F1 C2 C1 120.0(6) . . ?
F1 C2 C3 117.5(6) . . ?
C1 C2 C3 122.5(7) . . ?
F2 C3 C4 121.3(7) . . ?
F2 C3 C2 119.6(7) . . ?
C4 C3 C2 119.1(6) . . ?
C3 C4 F3 120.0(7) . . ?
C3 C4 C5 121.1(7) . . ?
F3 C4 C5 118.9(7) . . ?
F4 C5 C6 122.2(6) . . ?
F4 C5 C4 119.2(6) . . ?
C6 C5 C4 118.6(7) . . ?
F5 C6 C5 116.3(6) . . ?
F5 C6 C1 121.2(6) . . ?
C5 C6 C1 122.5(6) . . ?
C8 C7 C12 116.6(5) . . ?
C8 C7 Se2 121.2(4) . . ?
C12 C7 Se2 122.1(4) . . ?
F6 C8 C9 117.6(5) . . ?
F6 C8 C7 120.2(5) . . ?
C9 C8 C7 122.2(6) . . ?
C10 C9 F7 119.0(6) . . ?
C10 C9 C8 120.6(6) . . ?
F7 C9 C8 120.4(6) . . ?
F8 C10 C9 121.0(6) . . ?
F8 C10 C11 119.4(6) . . ?
C9 C10 C11 119.6(6) . . ?
F9 C11 C12 121.7(6) . . ?
F9 C11 C10 119.3(6) . . ?
C12 C11 C10 119.0(6) . . ?
F10 C12 C7 121.1(5) . . ?
F10 C12 C11 116.7(5) . . ?
C7 C12 C11 122.2(6) . . ?
C18 C13 C14 114.2(6) . . ?
C18 C13 Se3 122.3(5) . . ?
C14 C13 Se3 123.5(5) . . ?
F11 C14 C15 117.5(6) . . ?
F11 C14 C13 119.2(6) . . ?
C15 C14 C13 123.3(6) . . ?
F12 C15 C14 120.6(6) . . ?
F12 C15 C16 119.5(6) . . ?
C14 C15 C16 119.9(6) . . ?
F13 C16 C15 120.8(7) . . ?
F13 C16 C17 119.7(7) . . ?
C15 C16 C17 119.4(6) . . ?
F14 C17 C18 121.2(6) . . ?
F14 C17 C16 119.5(6) . . ?
C18 C17 C16 119.2(6) . . ?
F15 C18 C17 118.6(6) . . ?
F15 C18 C13 117.5(6) . . ?
C17 C18 C13 123.9(6) . . ?
O1 C19 C20 105.4(5) . . ?
O1 C19 H1A 110.7 . . ?
C20 C19 H1A 110.7 . . ?
O1 C19 H2B 110.7 . . ?
C20 C19 H2B 110.7 . . ?
H1A C19 H2B 108.8 . . ?
C21 C20 C19 102.1(6) . . ?
C21 C20 H3A 111.3 . . ?
C19 C20 H3A 111.3 . . ?
C21 C20 H4B 111.3 . . ?
C19 C20 H4B 111.3 . . ?
H3A C20 H4B 109.2 . . ?
C22 C21 C20 104.1(7) . . ?
C22 C21 H5A 110.9 . . ?
C20 C21 H5A 110.9 . . ?
C22 C21 H6B 110.9 . . ?
C20 C21 H6B 110.9 . . ?
H5A C21 H6B 109.0 . . ?
C21 C22 O1 104.4(6) . . ?
C21 C22 H7A 110.9 . . ?
O1 C22 H7A 110.9 . . ?
C21 C22 H8B 110.9 . . ?
O1 C22 H8B 110.9 . . ?
H7A C22 H8B 108.9 . . ?
O2 C23 C24 105.5(6) . . ?
O2 C23 H9A 110.6 . . ?
C24 C23 H9A 110.6 . . ?
O2 C23 H10B 110.6 . . ?
C24 C23 H10B 110.6 . . ?
H9A C23 H10B 108.8 . . ?
C23 C24 C25 100.9(6) . . ?
C23 C24 H11A 111.6 . . ?
C25 C24 H11A 111.6 . . ?
C23 C24 H12B 111.6 . . ?
C25 C24 H12B 111.6 . . ?
H11A C24 H12B 109.4 . . ?
C26 C25 C24 102.1(6) . . ?
C26 C25 H13A 111.3 . . ?
C24 C25 H13A 111.3 . . ?
C26 C25 H14B 111.3 . . ?
C24 C25 H14B 111.3 . . ?
H13A C25 H14B 109.2 . . ?
O2 C26 C25 105.5(5) . . ?
O2 C26 H15A 110.6 . . ?
C25 C26 H15A 110.6 . . ?
O2 C26 H16B 110.6 . . ?
C25 C26 H16B 110.6 . . ?
H15A C26 H16B 108.8 . . ?
O3 C27 C28 102.8(5) . . ?
O3 C27 H17A 111.2 . . ?
C28 C27 H17A 111.2 . . ?
O3 C27 H18B 111.2 . . ?
C28 C27 H18B 111.2 . . ?
H17A C27 H18B 109.1 . . ?
C27 C28 C29 101.6(5) . . ?
C27 C28 H19A 111.5 . . ?
C29 C28 H19A 111.5 . . ?
C27 C28 H20B 111.5 . . ?
C29 C28 H20B 111.5 . . ?
H19A C28 H20B 109.3 . . ?
C30 C29 C28 104.9(5) . . ?
C30 C29 H21A 110.8 . . ?
C28 C29 H21A 110.8 . . ?
C30 C29 H22B 110.8 . . ?
C28 C29 H22B 110.8 . . ?
H21A C29 H22B 108.8 . . ?
O3 C30 C29 106.4(5) . . ?
O3 C30 H23A 110.5 . . ?
C29 C30 H23A 110.5 . . ?
O3 C30 H24B 110.5 . . ?
C29 C30 H24B 110.5 . . ?
H23A C30 H24B 108.6 . . ?
O6 Er2 O4 165.27(14) . . ?
O6 Er2 O5 82.62(14) . . ?
O4 Er2 O5 82.67(14) . . ?
O6 Er2 Se5 94.40(10) . . ?
O4 Er2 Se5 100.22(10) . . ?
O5 Er2 Se5 170.61(11) . . ?
O6 Er2 Se6 95.72(10) . . ?
O4 Er2 Se6 86.76(10) . . ?
O5 Er2 Se6 101.71(10) . . ?
Se5 Er2 Se6 87.417(18) . . ?
O6 Er2 Se4 93.49(10) . . ?
O4 Er2 Se4 85.72(10) . . ?
O5 Er2 Se4 84.91(10) . . ?
Se5 Er2 Se4 86.397(19) . . ?
Se6 Er2 Se4 169.27(2) . . ?
C31 Se4 Er2 103.65(16) . . ?
C37 Se5 Er2 104.71(16) . . ?
C43 Se6 Er2 104.13(17) . . ?
C49 O4 C52 107.3(4) . . ?
C49 O4 Er2 125.3(3) . . ?
C52 O4 Er2 123.1(3) . . ?
C53 O5 C56 104.8(4) . . ?
C53 O5 Er2 131.7(3) . . ?
C56 O5 Er2 122.9(3) . . ?
C60 O6 C57 106.3(4) . . ?
C60 O6 Er2 121.1(3) . . ?
C57 O6 Er2 128.5(3) . . ?
C36 C31 C32 116.3(6) . . ?
C36 C31 Se4 121.7(5) . . ?
C32 C31 Se4 122.1(5) . . ?
F16 C32 C33 117.6(6) . . ?
F16 C32 C31 120.6(6) . . ?
C33 C32 C31 121.8(6) . . ?
C34 C33 F17 119.5(6) . . ?
C34 C33 C32 120.3(6) . . ?
F17 C33 C32 120.2(6) . . ?
F18 C34 C33 120.3(6) . . ?
F18 C34 C35 119.4(6) . . ?
C33 C34 C35 120.2(6) . . ?
F19 C35 C34 119.6(6) . . ?
F19 C35 C36 121.1(6) . . ?
C34 C35 C36 119.3(5) . . ?
F20 C36 C31 120.4(5) . . ?
F20 C36 C35 117.4(5) . . ?
C31 C36 C35 122.1(5) . . ?
C42 C37 C38 115.2(5) . . ?
C42 C37 Se5 123.0(4) . . ?
C38 C37 Se5 121.7(4) . . ?
F21 C38 C39 117.8(5) . . ?
F21 C38 C37 119.4(5) . . ?
C39 C38 C37 122.8(5) . . ?
F22 C39 C40 120.5(5) . . ?
F22 C39 C38 120.2(5) . . ?
C40 C39 C38 119.4(5) . . ?
F23 C40 C39 119.5(5) . . ?
F23 C40 C41 120.3(5) . . ?
C39 C40 C41 120.2(5) . . ?
F24 C41 C42 121.3(5) . . ?
F24 C41 C40 119.3(5) . . ?
C42 C41 C40 119.4(5) . . ?
F25 C42 C41 116.8(5) . . ?
F25 C42 C37 120.1(5) . . ?
C41 C42 C37 123.1(5) . . ?
C48 C43 C44 115.0(6) . . ?
C48 C43 Se6 123.1(5) . . ?
C44 C43 Se6 121.8(4) . . ?
F26 C44 C45 118.2(5) . . ?
F26 C44 C43 119.6(5) . . ?
C45 C44 C43 122.2(6) . . ?
F27 C45 C46 119.8(6) . . ?
F27 C45 C44 119.3(6) . . ?
C46 C45 C44 120.9(6) . . ?
F28 C46 C45 121.2(6) . . ?
F28 C46 C47 119.7(6) . . ?
C45 C46 C47 119.2(6) . . ?
F29 C47 C48 120.3(6) . . ?
F29 C47 C46 120.4(6) . . ?
C48 C47 C46 119.3(6) . . ?
F30 C48 C43 119.8(6) . . ?
F30 C48 C47 116.8(5) . . ?
C43 C48 C47 123.4(6) . . ?
O4 C49 C50 103.5(5) . . ?
O4 C49 H25A 111.1 . . ?
C50 C49 H25A 111.1 . . ?
O4 C49 H26B 111.1 . . ?
C50 C49 H26B 111.1 . . ?
H25A C49 H26B 109.0 . . ?
C49 C50 C51 102.0(5) . . ?
C49 C50 H27A 111.4 . . ?
C51 C50 H27A 111.4 . . ?
C49 C50 H28B 111.4 . . ?
C51 C50 H28B 111.4 . . ?
H27A C50 H28B 109.2 . . ?
C50 C51 C52 104.5(5) . . ?
C50 C51 H29A 110.8 . . ?
C52 C51 H29A 110.8 . . ?
C50 C51 H30B 110.8 . . ?
C52 C51 H30B 110.8 . . ?
H29A C51 H30B 108.9 . . ?
O4 C52 C51 105.8(5) . . ?
O4 C52 H31A 110.6 . . ?
C51 C52 H31A 110.6 . . ?
O4 C52 H32B 110.6 . . ?
C51 C52 H32B 110.6 . . ?
H31A C52 H32B 108.7 . . ?
O5 C53 C54 104.7(5) . . ?
O5 C53 H33A 110.8 . . ?
C54 C53 H33A 110.8 . . ?
O5 C53 H34B 110.8 . . ?
C54 C53 H34B 110.8 . . ?
H33A C53 H34B 108.9 . . ?
C55 C54 C53 106.4(5) . . ?
C55 C54 H35A 110.5 . . ?
C53 C54 H35A 110.5 . . ?
C55 C54 H36B 110.5 . . ?
C53 C54 H36B 110.5 . . ?
H35A C54 H36B 108.6 . . ?
C56 C55 C54 104.3(5) . . ?
C56 C55 H37A 110.9 . . ?
C54 C55 H37A 110.9 . . ?
C56 C55 H38B 110.9 . . ?
C54 C55 H38B 110.9 . . ?
H37A C55 H38B 108.9 . . ?
O5 C56 C55 103.4(5) . . ?
O5 C56 H39A 111.1 . . ?
C55 C56 H39A 111.1 . . ?
O5 C56 H40B 111.1 . . ?
C55 C56 H40B 111.1 . . ?
H39A C56 H40B 109.1 . . ?
O6 C57 C58 105.8(4) . . ?
O6 C57 H41A 110.6 . . ?
C58 C57 H41A 110.6 . . ?
O6 C57 H42B 110.6 . . ?
C58 C57 H42B 110.6 . . ?
H41A C57 H42B 108.7 . . ?
C59 C58 C57 104.5(5) . . ?
C59 C58 H43A 110.9 . . ?
C57 C58 H43A 110.9 . . ?
C59 C58 H44B 110.9 . . ?
C57 C58 H44B 110.9 . . ?
H43A C58 H44B 108.9 . . ?
C60 C59 C58 101.6(5) . . ?
C60 C59 H45A 111.4 . . ?
C58 C59 H45A 111.4 . . ?
C60 C59 H46B 111.4 . . ?
C58 C59 H46B 111.4 . . ?
H45A C59 H46B 109.3 . . ?
O6 C60 C59 103.2(4) . . ?
O6 C60 H47A 111.1 . . ?
C59 C60 H47A 111.1 . . ?
O6 C60 H48B 111.1 . . ?
C59 C60 H48B 111.1 . . ?
H47A C60 H48B 109.1 . . ?
O7 Er3 O9 175.50(14) . . ?
O7 Er3 O8 85.91(14) . . ?
O9 Er3 O8 90.56(14) . . ?
O7 Er3 Se8 91.06(10) . . ?
O9 Er3 Se8 93.01(10) . . ?
O8 Er3 Se8 166.48(11) . . ?
O7 Er3 Se9 89.13(10) . . ?
O9 Er3 Se9 92.86(10) . . ?
O8 Er3 Se9 77.74(11) . . ?
Se8 Er3 Se9 89.05(2) . . ?
O7 Er3 Se7 89.43(10) . . ?
O9 Er3 Se7 88.24(10) . . ?
O8 Er3 Se7 97.20(11) . . ?
Se8 Er3 Se7 95.939(18) . . ?
Se9 Er3 Se7 174.83(2) . . ?
C61 Se7 Er3 102.30(17) . . ?
C67 Se8 Er3 99.03(16) . . ?
C73 Se9 Er3 103.37(17) . . ?
C79 O7 C82 108.3(4) . . ?
C79 O7 Er3 129.1(3) . . ?
C82 O7 Er3 122.1(3) . . ?
C83 O8 C86 108.1(4) . . ?
C83 O8 Er3 125.9(3) . . ?
C86 O8 Er3 124.6(4) . . ?
C87 O9 C90 104.8(4) . . ?
C87 O9 Er3 124.5(3) . . ?
C90 O9 Er3 129.2(3) . . ?
C66 C61 C62 115.5(5) . . ?
C66 C61 Se7 123.9(4) . . ?
C62 C61 Se7 120.5(4) . . ?
F31 C62 C63 117.0(5) . . ?
F31 C62 C61 120.4(5) . . ?
C63 C62 C61 122.5(5) . . ?
F32 C63 C64 119.2(6) . . ?
F32 C63 C62 121.2(6) . . ?
C64 C63 C62 119.6(5) . . ?
F33 C64 C63 120.3(5) . . ?
F33 C64 C65 119.9(6) . . ?
C63 C64 C65 119.8(5) . . ?
F34 C65 C64 120.2(5) . . ?
F34 C65 C66 120.8(5) . . ?
C64 C65 C66 119.0(5) . . ?
F35 C66 C61 120.4(5) . . ?
F35 C66 C65 116.1(5) . . ?
C61 C66 C65 123.5(5) . . ?
C72 C67 C68 116.0(5) . . ?
C72 C67 Se8 121.7(4) . . ?
C68 C67 Se8 122.2(4) . . ?
F36 C68 C69 118.1(5) . . ?
F36 C68 C67 120.0(5) . . ?
C69 C68 C67 122.0(5) . . ?
F37 C69 C68 121.3(5) . . ?
F37 C69 C70 118.5(5) . . ?
C68 C69 C70 120.2(5) . . ?
F38 C70 C71 121.1(5) . . ?
F38 C70 C69 120.2(6) . . ?
C71 C70 C69 118.7(5) . . ?
F39 C71 C72 121.8(5) . . ?
F39 C71 C70 118.3(5) . . ?
C72 C71 C70 119.9(5) . . ?
F40 C72 C71 117.2(5) . . ?
F40 C72 C67 119.5(5) . . ?
C71 C72 C67 123.3(5) . . ?
C78 C73 C74 115.0(6) . . ?
C78 C73 Se9 122.8(4) . . ?
C74 C73 Se9 122.2(5) . . ?
F41 C74 C75 118.0(6) . . ?
F41 C74 C73 118.7(7) . . ?
C75 C74 C73 123.3(7) . . ?
C74 C75 F42 122.6(8) . . ?
C74 C75 C76 120.7(7) . . ?
F42 C75 C76 116.7(7) . . ?
F43 C76 C75 122.4(7) . . ?
F43 C76 C77 119.3(8) . . ?
C75 C76 C77 118.4(7) . . ?
F44 C77 C78 120.8(6) . . ?
F44 C77 C76 119.1(7) . . ?
C78 C77 C76 120.0(7) . . ?
F45 C78 C77 117.6(6) . . ?
F45 C78 C73 119.9(5) . . ?
C77 C78 C73 122.5(6) . . ?
O7 C79 C80 104.7(5) . . ?
O7 C79 H49A 110.8 . . ?
C80 C79 H49A 110.8 . . ?
O7 C79 H50B 110.8 . . ?
C80 C79 H50B 110.8 . . ?
H49A C79 H50B 108.9 . . ?
C79 C80 C81 101.8(5) . . ?
C79 C80 H51A 111.4 . . ?
C81 C80 H51A 111.4 . . ?
C79 C80 H52B 111.4 . . ?
C81 C80 H52B 111.4 . . ?
H51A C80 H52B 109.3 . . ?
C80 C81 C82 102.7(5) . . ?
C80 C81 H53A 111.2 . . ?
C82 C81 H53A 111.2 . . ?
C80 C81 H54B 111.2 . . ?
C82 C81 H54B 111.2 . . ?
H53A C81 H54B 109.1 . . ?
O7 C82 C81 105.1(4) . . ?
O7 C82 H55A 110.7 . . ?
C81 C82 H55A 110.7 . . ?
O7 C82 H56B 110.7 . . ?
C81 C82 H56B 110.7 . . ?
H55A C82 H56B 108.8 . . ?
O8 C83 C84 105.6(5) . . ?
O8 C83 H57A 110.6 . . ?
C84 C83 H57A 110.6 . . ?
O8 C83 H58B 110.6 . . ?
C84 C83 H58B 110.6 . . ?
H57A C83 H58B 108.8 . . ?
C83 C84 C85 102.1(6) . . ?
C83 C84 H59A 111.3 . . ?
C85 C84 H59A 111.3 . . ?
C83 C84 H60B 111.3 . . ?
C85 C84 H60B 111.3 . . ?
H59A C84 H60B 109.2 . . ?
C86 C85 C84 103.2(6) . . ?
C86 C85 H61A 111.1 . . ?
C84 C85 H61A 111.1 . . ?
C86 C85 H62B 111.1 . . ?
C84 C85 H62B 111.1 . . ?
H61A C85 H62B 109.1 . . ?
O8 C86 C85 104.4(5) . . ?
O8 C86 H63A 110.9 . . ?
C85 C86 H63A 110.9 . . ?
O8 C86 H64B 110.9 . . ?
C85 C86 H64B 110.9 . . ?
H63A C86 H64B 108.9 . . ?
O9 C87 C88 103.7(5) . . ?
O9 C87 H65A 111.0 . . ?
C88 C87 H65A 111.0 . . ?
O9 C87 H66B 111.0 . . ?
C88 C87 H66B 111.0 . . ?
H65A C87 H66B 109.0 . . ?
C87 C88 C89 103.8(5) . . ?
C87 C88 H67A 111.0 . . ?
C89 C88 H67A 111.0 . . ?
C87 C88 H68B 111.0 . . ?
C89 C88 H68B 111.0 . . ?
H67A C88 H68B 109.0 . . ?
C90 C89 C88 104.9(5) . . ?
C90 C89 H69A 110.8 . . ?
C88 C89 H69A 110.8 . . ?
C90 C89 H70B 110.8 . . ?
C88 C89 H70B 110.8 . . ?
H69A C89 H70B 108.8 . . ?
O9 C90 C89 106.6(4) . . ?
O9 C90 H71A 110.4 . . ?
C89 C90 H71A 110.4 . . ?
O9 C90 H72B 110.4 . . ?
C89 C90 H72B 110.4 . . ?
H71A C90 H72B 108.6 . . ?
O12 Er4 O10 176.04(14) . . ?
O12 Er4 O11 82.62(14) . . ?
O10 Er4 O11 94.91(14) . . ?
O12 Er4 Se11 90.76(10) . . ?
O10 Er4 Se11 92.34(10) . . ?
O11 Er4 Se11 165.42(10) . . ?
O12 Er4 Se12 90.97(10) . . ?
O10 Er4 Se12 91.54(10) . . ?
O11 Er4 Se12 77.97(11) . . ?
Se11 Er4 Se12 89.22(2) . . ?
O12 Er4 Se10 89.74(10) . . ?
O10 Er4 Se10 87.49(10) . . ?
O11 Er4 Se10 96.95(11) . . ?
Se11 Er4 Se10 95.989(19) . . ?
Se12 Er4 Se10 174.73(2) . . ?
C91 Se10 Er4 98.48(15) . . ?
C97 Se11 Er4 97.21(16) . . ?
C103 Se12 Er4 100.23(17) . . ?
C112 O10 C109 108.3(4) . . ?
C112 O10 Er4 128.8(3) . . ?
C109 O10 Er4 121.0(3) . . ?
C113 O11 C116 106.8(5) . . ?
C113 O11 Er4 124.5(4) . . ?
C116 O11 Er4 126.0(4) . . ?
C117 O12 C120 108.2(4) . . ?
C117 O12 Er4 128.2(3) . . ?
C120 O12 Er4 123.1(3) . . ?
C92 C91 C96 114.9(5) . . ?
C92 C91 Se10 123.5(4) . . ?
C96 C91 Se10 121.5(5) . . ?
F46 C92 C93 117.5(5) . . ?
F46 C92 C91 119.3(5) . . ?
C93 C92 C91 123.2(5) . . ?
F47 C93 C92 120.6(6) . . ?
F47 C93 C94 120.0(6) . . ?
C92 C93 C94 119.4(6) . . ?
F48 C94 C95 121.4(6) . . ?
F48 C94 C93 119.1(6) . . ?
C95 C94 C93 119.5(6) . . ?
C94 C95 F49 120.1(6) . . ?
C94 C95 C96 121.1(6) . . ?
F49 C95 C96 118.9(6) . . ?
F50 C96 C95 118.1(6) . . ?
F50 C96 C91 119.9(5) . . ?
C95 C96 C91 121.9(6) . . ?
C98 C97 C102 116.1(5) . . ?
C98 C97 Se11 123.4(4) . . ?
C102 C97 Se11 120.5(4) . . ?
C99 C98 F51 117.6(5) . . ?
C99 C98 C97 122.8(6) . . ?
F51 C98 C97 119.6(5) . . ?
C98 C99 F52 120.5(6) . . ?
C98 C99 C100 120.6(6) . . ?
F52 C99 C100 118.9(5) . . ?
F53 C100 C99 121.4(6) . . ?
F53 C100 C101 120.2(6) . . ?
C99 C100 C101 118.5(5) . . ?
F54 C101 C100 119.6(5) . . ?
F54 C101 C102 119.8(6) . . ?
C100 C101 C102 120.6(6) . . ?
F55 C102 C101 118.1(5) . . ?
F55 C102 C97 120.5(5) . . ?
C101 C102 C97 121.4(6) . . ?
C108 C103 C104 115.6(7) . . ?
C108 C103 Se12 122.9(5) . . ?
C104 C103 Se12 121.4(5) . . ?
F56 C104 C105 117.7(6) . . ?
F56 C104 C103 119.8(6) . . ?
C105 C104 C103 122.5(7) . . ?
F57 C105 C106 119.2(7) . . ?
F57 C105 C104 120.8(7) . . ?
C106 C105 C104 120.0(6) . . ?
F58 C106 C105 121.9(7) . . ?
F58 C106 C107 119.1(8) . . ?
C105 C106 C107 118.9(7) . . ?
F59 C107 C108 120.3(6) . . ?
F59 C107 C106 119.5(7) . . ?
C108 C107 C106 120.2(7) . . ?
F60 C108 C107 117.5(6) . . ?
F60 C108 C103 119.8(6) . . ?
C107 C108 C103 122.7(6) . . ?
O10 C109 C110 104.0(5) . . ?
O10 C109 H73A 111.0 . . ?
C110 C109 H73A 111.0 . . ?
O10 C109 H74B 111.0 . . ?
C110 C109 H74B 111.0 . . ?
H73A C109 H74B 109.0 . . ?
C111 C110 C109 102.4(5) . . ?
C111 C110 H75A 111.3 . . ?
C109 C110 H75A 111.3 . . ?
C111 C110 H76B 111.3 . . ?
C109 C110 H76B 111.3 . . ?
H75A C110 H76B 109.2 . . ?
C110 C111 C112 101.8(5) . . ?
C110 C111 H77C 111.4 . . ?
C112 C111 H77C 111.4 . . ?
C110 C111 H78D 111.4 . . ?
C112 C111 H78D 111.4 . . ?
H77C C111 H78D 109.3 . . ?
O10 C112 C111 105.8(5) . . ?
O10 C112 H79E 110.6 . . ?
C111 C112 H79E 110.6 . . ?
O10 C112 H80F 110.6 . . ?
C111 C112 H80F 110.6 . . ?
H79E C112 H80F 108.7 . . ?
C114 C113 O11 109.1(6) . . ?
C114 C113 H81G 109.9 . . ?
O11 C113 H81G 109.9 . . ?
C114 C113 H82H 109.9 . . ?
O11 C113 H82H 109.9 . . ?
H81G C113 H82H 108.3 . . ?
C113 C114 C115 107.5(7) . . ?
C113 C114 H83I 110.2 . . ?
C115 C114 H83I 110.2 . . ?
C113 C114 H84J 110.2 . . ?
C115 C114 H84J 110.2 . . ?
H83I C114 H84J 108.5 . . ?
C116 C115 C114 103.4(7) . . ?
C116 C115 H85K 111.1 . . ?
C114 C115 H85K 111.1 . . ?
C116 C115 H86L 111.1 . . ?
C114 C115 H86L 111.1 . . ?
H85K C115 H86L 109.1 . . ?
O11 C116 C115 105.7(6) . . ?
O11 C116 H87M 110.6 . . ?
C115 C116 H87M 110.6 . . ?
O11 C116 H88N 110.6 . . ?
C115 C116 H88N 110.6 . . ?
H87M C116 H88N 108.7 . . ?
O12 C117 C118 105.2(4) . . ?
O12 C117 H89O 110.7 . . ?
C118 C117 H89O 110.7 . . ?
O12 C117 H90P 110.7 . . ?
C118 C117 H90P 110.7 . . ?
H89O C117 H90P 108.8 . . ?
C117 C118 C119 101.8(5) . . ?
C117 C118 H91Q 111.4 . . ?
C119 C118 H91Q 111.4 . . ?
C117 C118 H92R 111.4 . . ?
C119 C118 H92R 111.4 . . ?
H91Q C118 H92R 109.3 . . ?
C120 C119 C118 103.4(5) . . ?
C120 C119 H93S 111.1 . . ?
C118 C119 H93S 111.1 . . ?
C120 C119 H94T 111.1 . . ?
C118 C119 H94T 111.1 . . ?
H93S C119 H94T 109.0 . . ?
O12 C120 C119 105.5(5) . . ?
O12 C120 H95A 110.6 . . ?
C119 C120 H95A 110.6 . . ?
O12 C120 H96B 110.6 . . ?
C119 C120 H96B 110.6 . . ?
H95A C120 H96B 108.8 . . ?
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 O3 2.297(4) . ?
Er1 O1 2.304(4) . ?
Er1 O2 2.319(4) . ?
Er1 Se2 2.8042(7) . ?
Er1 Se1 2.8299(7) . ?
Er1 Se3 2.8550(7) . ?
Se1 C1 1.915(6) . ?
Se2 C7 1.927(6) . ?
Se3 C13 1.906(6) . ?
O1 C19 1.476(7) . ?
O1 C22 1.482(8) . ?
O2 C26 1.456(8) . ?
O2 C23 1.468(7) . ?
O3 C30 1.470(6) . ?
O3 C27 1.472(7) . ?
F1 C2 1.341(8) . ?
F2 C3 1.348(8) . ?
F3 C4 1.360(8) . ?
F4 C5 1.343(8) . ?
F5 C6 1.338(7) . ?
F6 C8 1.342(7) . ?
F7 C9 1.354(7) . ?
F8 C10 1.349(7) . ?
F9 C11 1.345(7) . ?
F10 C12 1.337(7) . ?
F11 C14 1.350(7) . ?
F12 C15 1.340(7) . ?
F13 C16 1.335(8) . ?
F14 C17 1.340(7) . ?
F15 C18 1.357(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.389(9) . ?
C2 C3 1.390(10) . ?
C3 C4 1.350(11) . ?
C4 C5 1.390(10) . ?
C5 C6 1.379(9) . ?
C7 C8 1.377(8) . ?
C7 C12 1.383(8) . ?
C8 C9 1.374(8) . ?
C9 C10 1.353(9) . ?
C10 C11 1.390(9) . ?
C11 C12 1.385(8) . ?
C13 C18 1.396(9) . ?
C13 C14 1.396(8) . ?
C14 C15 1.367(9) . ?
C15 C16 1.370(10) . ?
C16 C17 1.383(10) . ?
C17 C18 1.364(9) . ?
C19 C20 1.516(9) . ?
C19 H1A 0.9900 . ?
C19 H2B 0.9900 . ?
C20 C21 1.503(11) . ?
C20 H3A 0.9900 . ?
C20 H4B 0.9900 . ?
C21 C22 1.463(10) . ?
C21 H5A 0.9900 . ?
C21 H6B 0.9900 . ?
C22 H7A 0.9900 . ?
C22 H8B 0.9900 . ?
C23 C24 1.482(10) . ?
C23 H9A 0.9900 . ?
C23 H10B 0.9900 . ?
C24 C25 1.529(10) . ?
C24 H11A 0.9900 . ?
C24 H12B 0.9900 . ?
C25 C26 1.504(10) . ?
C25 H13A 0.9900 . ?
C25 H14B 0.9900 . ?
C26 H15A 0.9900 . ?
C26 H16B 0.9900 . ?
C27 C28 1.510(8) . ?
C27 H17A 0.9900 . ?
C27 H18B 0.9900 . ?
C28 C29 1.521(10) . ?
C28 H19A 0.9900 . ?
C28 H20B 0.9900 . ?
C29 C30 1.517(9) . ?
C29 H21A 0.9900 . ?
C29 H22B 0.9900 . ?
C30 H23A 0.9900 . ?
C30 H24B 0.9900 . ?
Er2 O6 2.286(4) . ?
Er2 O4 2.298(4) . ?
Er2 O5 2.314(4) . ?
Er2 Se5 2.8111(6) . ?
Er2 Se6 2.8438(6) . ?
Er2 Se4 2.8454(6) . ?
Se4 C31 1.915(6) . ?
Se5 C37 1.912(5) . ?
Se6 C43 1.917(6) . ?
O4 C49 1.461(7) . ?
O4 C52 1.473(7) . ?
O5 C53 1.468(7) . ?
O5 C56 1.469(6) . ?
O6 C60 1.461(6) . ?
O6 C57 1.476(6) . ?
F16 C32 1.335(7) . ?
F17 C33 1.357(7) . ?
F18 C34 1.354(7) . ?
F19 C35 1.343(7) . ?
F20 C36 1.338(6) . ?
F21 C38 1.352(6) . ?
F22 C39 1.341(6) . ?
F23 C40 1.353(6) . ?
F24 C41 1.342(6) . ?
F25 C42 1.347(6) . ?
F26 C44 1.345(7) . ?
F27 C45 1.351(7) . ?
F28 C46 1.352(7) . ?
F29 C47 1.350(7) . ?
F30 C48 1.355(7) . ?
C31 C36 1.386(8) . ?
C31 C32 1.392(9) . ?
C32 C33 1.379(10) . ?
C33 C34 1.357(9) . ?
C34 C35 1.371(9) . ?
C35 C36 1.390(8) . ?
C37 C42 1.391(7) . ?
C37 C38 1.393(7) . ?
C38 C39 1.380(8) . ?
C39 C40 1.366(8) . ?
C40 C41 1.376(8) . ?
C41 C42 1.371(8) . ?
C43 C48 1.378(8) . ?
C43 C44 1.399(8) . ?
C44 C45 1.373(9) . ?
C45 C46 1.354(9) . ?
C46 C47 1.380(9) . ?
C47 C48 1.379(9) . ?
C49 C50 1.507(9) . ?
C49 H25A 0.9900 . ?
C49 H26B 0.9900 . ?
C50 C51 1.530(10) . ?
C50 H27A 0.9900 . ?
C50 H28B 0.9900 . ?
C51 C52 1.533(9) . ?
C51 H29A 0.9900 . ?
C51 H30B 0.9900 . ?
C52 H31A 0.9900 . ?
C52 H32B 0.9900 . ?
C53 C54 1.515(9) . ?
C53 H33A 0.9900 . ?
C53 H34B 0.9900 . ?
C54 C55 1.508(9) . ?
C54 H35A 0.9900 . ?
C54 H36B 0.9900 . ?
C55 C56 1.506(9) . ?
C55 H37A 0.9900 . ?
C55 H38B 0.9900 . ?
C56 H39A 0.9900 . ?
C56 H40B 0.9900 . ?
C57 C58 1.531(8) . ?
C57 H41A 0.9900 . ?
C57 H42B 0.9900 . ?
C58 C59 1.524(8) . ?
C58 H43A 0.9900 . ?
C58 H44B 0.9900 . ?
C59 C60 1.503(8) . ?
C59 H45A 0.9900 . ?
C59 H46B 0.9900 . ?
C60 H47A 0.9900 . ?
C60 H48B 0.9900 . ?
Er3 O7 2.314(4) . ?
Er3 O9 2.318(4) . ?
Er3 O8 2.322(4) . ?
Er3 Se8 2.8042(6) . ?
Er3 Se9 2.8233(7) . ?
Er3 Se7 2.8278(6) . ?
Se7 C61 1.919(6) . ?
Se8 C67 1.917(5) . ?
Se9 C73 1.894(7) . ?
O7 C79 1.465(7) . ?
O7 C82 1.475(6) . ?
O8 C83 1.469(7) . ?
O8 C86 1.483(7) . ?
O9 C87 1.463(6) . ?
O9 C90 1.468(6) . ?
F31 C62 1.331(7) . ?
F32 C63 1.340(6) . ?
F33 C64 1.353(7) . ?
F34 C65 1.341(7) . ?
F35 C66 1.348(6) . ?
F36 C68 1.337(6) . ?
F37 C69 1.337(7) . ?
F38 C70 1.338(6) . ?
F39 C71 1.337(6) . ?
F40 C72 1.345(6) . ?
F41 C74 1.341(8) . ?
F42 C75 1.355(8) . ?
F43 C76 1.336(9) . ?
F44 C77 1.349(8) . ?
F45 C78 1.340(6) . ?
C61 C66 1.369(8) . ?
C61 C62 1.400(8) . ?
C62 C63 1.380(8) . ?
C63 C64 1.371(9) . ?
C64 C65 1.380(8) . ?
C65 C66 1.384(8) . ?
C67 C72 1.391(7) . ?
C67 C68 1.398(7) . ?
C68 C69 1.378(8) . ?
C69 C70 1.394(8) . ?
C70 C71 1.388(8) . ?
C71 C72 1.364(8) . ?
C73 C78 1.402(9) . ?
C73 C74 1.404(8) . ?
C74 C75 1.344(11) . ?
C75 C76 1.379(12) . ?
C76 C77 1.398(10) . ?
C77 C78 1.367(9) . ?
C79 C80 1.494(8) . ?
C79 H49A 0.9900 . ?
C79 H50B 0.9900 . ?
C80 C81 1.518(8) . ?
C80 H51A 0.9900 . ?
C80 H52B 0.9900 . ?
C81 C82 1.521(8) . ?
C81 H53A 0.9900 . ?
C81 H54B 0.9900 . ?
C82 H55A 0.9900 . ?
C82 H56B 0.9900 . ?
C83 C84 1.497(8) . ?
C83 H57A 0.9900 . ?
C83 H58B 0.9900 . ?
C84 C85 1.508(10) . ?
C84 H59A 0.9900 . ?
C84 H60B 0.9900 . ?
C85 C86 1.489(9) . ?
C85 H61A 0.9900 . ?
C85 H62B 0.9900 . ?
C86 H63A 0.9900 . ?
C86 H64B 0.9900 . ?
C87 C88 1.496(9) . ?
C87 H65A 0.9900 . ?
C87 H66B 0.9900 . ?
C88 C89 1.522(9) . ?
C88 H67A 0.9900 . ?
C88 H68B 0.9900 . ?
C89 C90 1.514(8) . ?
C89 H69A 0.9900 . ?
C89 H70B 0.9900 . ?
C90 H71A 0.9900 . ?
C90 H72B 0.9900 . ?
Er4 O12 2.304(4) . ?
Er4 O10 2.310(4) . ?
Er4 O11 2.337(4) . ?
Er4 Se11 2.8019(6) . ?
Er4 Se12 2.8276(6) . ?
Er4 Se10 2.8334(6) . ?
Se10 C91 1.903(5) . ?
Se11 C97 1.913(5) . ?
Se12 C103 1.903(7) . ?
O10 C112 1.464(7) . ?
O10 C109 1.494(7) . ?
O11 C113 1.461(8) . ?
O11 C116 1.468(7) . ?
O12 C117 1.474(7) . ?
O12 C120 1.484(7) . ?
F46 C92 1.342(7) . ?
F47 C93 1.337(7) . ?
F48 C94 1.349(7) . ?
F49 C95 1.361(7) . ?
F50 C96 1.340(7) . ?
F51 C98 1.365(7) . ?
F52 C99 1.363(7) . ?
F53 C100 1.346(7) . ?
F54 C101 1.359(7) . ?
F55 C102 1.331(7) . ?
F56 C104 1.351(8) . ?
F57 C105 1.331(8) . ?
F58 C106 1.319(8) . ?
F59 C107 1.343(9) . ?
F60 C108 1.341(7) . ?
C91 C92 1.399(8) . ?
C91 C96 1.405(8) . ?
C92 C93 1.382(8) . ?
C93 C94 1.386(9) . ?
C94 C95 1.352(10) . ?
C95 C96 1.387(9) . ?
C97 C98 1.384(8) . ?
C97 C102 1.390(8) . ?
C98 C99 1.362(8) . ?
C99 C100 1.372(9) . ?
C100 C101 1.376(9) . ?
C101 C102 1.384(8) . ?
C103 C108 1.392(9) . ?
C103 C104 1.406(9) . ?
C104 C105 1.380(10) . ?
C105 C106 1.380(11) . ?
C106 C107 1.393(10) . ?
C107 C108 1.373(9) . ?
C109 C110 1.521(8) . ?
C109 H73A 0.9900 . ?
C109 H74B 0.9900 . ?
C110 C111 1.512(9) . ?
C110 H75A 0.9900 . ?
C110 H76B 0.9900 . ?
C111 C112 1.521(8) . ?
C111 H77C 0.9900 . ?
C111 H78D 0.9900 . ?
C112 H79E 0.9900 . ?
C112 H80F 0.9900 . ?
C113 C114 1.385(11) . ?
C113 H81G 0.9900 . ?
C113 H82H 0.9900 . ?
C114 C115 1.499(11) . ?
C114 H83I 0.9900 . ?
C114 H84J 0.9900 . ?
C115 C116 1.482(10) . ?
C115 H85K 0.9900 . ?
C115 H86L 0.9900 . ?
C116 H87M 0.9900 . ?
C116 H88N 0.9900 . ?
C117 C118 1.511(8) . ?
C117 H89O 0.9900 . ?
C117 H90P 0.9900 . ?
C118 C119 1.524(8) . ?
C118 H91Q 0.9900 . ?
C118 H92R 0.9900 . ?
C119 C120 1.504(8) . ?
C119 H93S 0.9900 . ?
C119 H94T 0.9900 . ?
C120 H95A 0.9900 . ?
C120 H96B 0.9900 . ?
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
O3 Er1 Se1 C1 89.9(2) . . . . ?
O1 Er1 Se1 C1 -97.2(2) . . . . ?
O2 Er1 Se1 C1 175.0(2) . . . . ?
Se2 Er1 Se1 C1 -0.7(2) . . . . ?
Se3 Er1 Se1 C1 -86.2(3) . . . . ?
O3 Er1 Se2 C7 102.3(2) . . . . ?
O1 Er1 Se2 C7 -77.7(2) . . . . ?
O2 Er1 Se2 C7 173.9(5) . . . . ?
Se1 Er1 Se2 C7 -166.71(18) . . . . ?
Se3 Er1 Se2 C7 6.13(18) . . . . ?
O3 Er1 Se3 C13 85.3(2) . . . . ?
O1 Er1 Se3 C13 -87.6(2) . . . . ?
O2 Er1 Se3 C13 -1.2(2) . . . . ?
Se2 Er1 Se3 C13 176.01(19) . . . . ?
Se1 Er1 Se3 C13 -98.7(2) . . . . ?
O3 Er1 O1 C19 133.2(11) . . . . ?
O2 Er1 O1 C19 120.8(4) . . . . ?
Se2 Er1 O1 C19 -47.0(4) . . . . ?
Se1 Er1 O1 C19 40.8(4) . . . . ?
Se3 Er1 O1 C19 -137.9(4) . . . . ?
O3 Er1 O1 C22 -60.3(15) . . . . ?
O2 Er1 O1 C22 -72.7(6) . . . . ?
Se2 Er1 O1 C22 119.5(6) . . . . ?
Se1 Er1 O1 C22 -152.7(6) . . . . ?
Se3 Er1 O1 C22 28.7(6) . . . . ?
O3 Er1 O2 C26 166.4(6) . . . . ?
O1 Er1 O2 C26 -15.1(6) . . . . ?
Se2 Er1 O2 C26 94.3(7) . . . . ?
Se1 Er1 O2 C26 74.6(6) . . . . ?
Se3 Er1 O2 C26 -98.2(6) . . . . ?
O3 Er1 O2 C23 6.1(5) . . . . ?
O1 Er1 O2 C23 -175.4(5) . . . . ?
Se2 Er1 O2 C23 -66.0(8) . . . . ?
Se1 Er1 O2 C23 -85.7(5) . . . . ?
Se3 Er1 O2 C23 101.5(5) . . . . ?
O1 Er1 O3 C30 -75.9(14) . . . . ?
O2 Er1 O3 C30 -63.5(5) . . . . ?
Se2 Er1 O3 C30 104.3(4) . . . . ?
Se1 Er1 O3 C30 16.4(4) . . . . ?
Se3 Er1 O3 C30 -164.1(4) . . . . ?
O1 Er1 O3 C27 129.4(12) . . . . ?
O2 Er1 O3 C27 141.8(4) . . . . ?
Se2 Er1 O3 C27 -50.4(4) . . . . ?
Se1 Er1 O3 C27 -138.3(4) . . . . ?
Se3 Er1 O3 C27 41.2(4) . . . . ?
Er1 Se1 C1 C2 93.5(5) . . . . ?
Er1 Se1 C1 C6 -89.7(5) . . . . ?
C6 C1 C2 F1 179.2(5) . . . . ?
Se1 C1 C2 F1 -3.9(8) . . . . ?
C6 C1 C2 C3 1.0(9) . . . . ?
Se1 C1 C2 C3 177.9(5) . . . . ?
F1 C2 C3 F2 1.2(9) . . . . ?
C1 C2 C3 F2 179.4(6) . . . . ?
F1 C2 C3 C4 -179.9(6) . . . . ?
C1 C2 C3 C4 -1.7(10) . . . . ?
F2 C3 C4 F3 -0.7(10) . . . . ?
C2 C3 C4 F3 -179.6(6) . . . . ?
F2 C3 C4 C5 180.0(6) . . . . ?
C2 C3 C4 C5 1.1(10) . . . . ?
C3 C4 C5 F4 179.7(6) . . . . ?
F3 C4 C5 F4 0.4(10) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
F3 C4 C5 C6 -179.2(6) . . . . ?
F4 C5 C6 F5 0.9(9) . . . . ?
C4 C5 C6 F5 -179.5(6) . . . . ?
F4 C5 C6 C1 179.6(6) . . . . ?
C4 C5 C6 C1 -0.8(10) . . . . ?
C2 C1 C6 F5 179.0(5) . . . . ?
Se1 C1 C6 F5 1.9(8) . . . . ?
C2 C1 C6 C5 0.3(9) . . . . ?
Se1 C1 C6 C5 -176.7(5) . . . . ?
Er1 Se2 C7 C8 83.8(5) . . . . ?
Er1 Se2 C7 C12 -99.0(4) . . . . ?
C12 C7 C8 F6 177.5(5) . . . . ?
Se2 C7 C8 F6 -5.1(7) . . . . ?
C12 C7 C8 C9 0.4(8) . . . . ?
Se2 C7 C8 C9 177.8(4) . . . . ?
F6 C8 C9 C10 -177.5(5) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
F6 C8 C9 F7 3.1(8) . . . . ?
C7 C8 C9 F7 -179.7(5) . . . . ?
F7 C9 C10 F8 1.3(9) . . . . ?
C8 C9 C10 F8 -178.1(5) . . . . ?
F7 C9 C10 C11 179.8(5) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
F8 C10 C11 F9 -1.7(9) . . . . ?
C9 C10 C11 F9 179.8(5) . . . . ?
F8 C10 C11 C12 177.9(5) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C8 C7 C12 F10 178.3(5) . . . . ?
Se2 C7 C12 F10 0.9(7) . . . . ?
C8 C7 C12 C11 -0.7(8) . . . . ?
Se2 C7 C12 C11 -178.0(4) . . . . ?
F9 C11 C12 F10 1.4(8) . . . . ?
C10 C11 C12 F10 -178.1(5) . . . . ?
F9 C11 C12 C7 -179.6(5) . . . . ?
C10 C11 C12 C7 0.9(9) . . . . ?
Er1 Se3 C13 C18 -62.6(5) . . . . ?
Er1 Se3 C13 C14 121.5(5) . . . . ?
C18 C13 C14 F11 179.9(5) . . . . ?
Se3 C13 C14 F11 -3.8(8) . . . . ?
C18 C13 C14 C15 -0.3(9) . . . . ?
Se3 C13 C14 C15 175.9(5) . . . . ?
F11 C14 C15 F12 0.3(9) . . . . ?
C13 C14 C15 F12 -179.4(6) . . . . ?
F11 C14 C15 C16 -178.0(6) . . . . ?
C13 C14 C15 C16 2.3(10) . . . . ?
F12 C15 C16 F13 0.1(10) . . . . ?
C14 C15 C16 F13 178.5(6) . . . . ?
F12 C15 C16 C17 178.9(6) . . . . ?
C14 C15 C16 C17 -2.7(10) . . . . ?
F13 C16 C17 F14 -3.1(11) . . . . ?
C15 C16 C17 F14 178.1(6) . . . . ?
F13 C16 C17 C18 -179.8(6) . . . . ?
C15 C16 C17 C18 1.4(11) . . . . ?
F14 C17 C18 F15 3.1(11) . . . . ?
C16 C17 C18 F15 179.8(6) . . . . ?
F14 C17 C18 C13 -176.1(6) . . . . ?
C16 C17 C18 C13 0.6(11) . . . . ?
C14 C13 C18 F15 179.7(5) . . . . ?
Se3 C13 C18 F15 3.4(8) . . . . ?
C14 C13 C18 C17 -1.1(9) . . . . ?
Se3 C13 C18 C17 -177.4(6) . . . . ?
C22 O1 C19 C20 -5.7(7) . . . . ?
Er1 O1 C19 C20 163.2(4) . . . . ?
O1 C19 C20 C21 27.5(8) . . . . ?
C19 C20 C21 C22 -39.8(8) . . . . ?
C20 C21 C22 O1 36.7(8) . . . . ?
C19 O1 C22 C21 -19.2(8) . . . . ?
Er1 O1 C22 C21 172.8(5) . . . . ?
C26 O2 C23 C24 18.6(9) . . . . ?
Er1 O2 C23 C24 -178.9(4) . . . . ?
O2 C23 C24 C25 -37.2(8) . . . . ?
C23 C24 C25 C26 41.7(9) . . . . ?
C23 O2 C26 C25 8.5(9) . . . . ?
Er1 O2 C26 C25 -155.1(5) . . . . ?
C24 C25 C26 O2 -31.2(9) . . . . ?
C30 O3 C27 C28 -39.1(6) . . . . ?
Er1 O3 C27 C28 121.5(4) . . . . ?
O3 C27 C28 C29 42.7(6) . . . . ?
C27 C28 C29 C30 -30.6(6) . . . . ?
C27 O3 C30 C29 19.4(6) . . . . ?
Er1 O3 C30 C29 -137.7(4) . . . . ?
C28 C29 C30 O3 7.6(7) . . . . ?
O6 Er2 Se4 C31 -89.1(2) . . . . ?
O4 Er2 Se4 C31 105.6(2) . . . . ?
O5 Er2 Se4 C31 -171.4(2) . . . . ?
Se5 Er2 Se4 C31 5.06(19) . . . . ?
Se6 Er2 Se4 C31 60.0(2) . . . . ?
O6 Er2 Se5 C37 -92.24(19) . . . . ?
O4 Er2 Se5 C37 89.54(19) . . . . ?
O5 Er2 Se5 C37 -163.3(6) . . . . ?
Se6 Er2 Se5 C37 3.31(17) . . . . ?
Se4 Er2 Se5 C37 174.53(17) . . . . ?
O6 Er2 Se6 C43 -77.9(2) . . . . ?
O4 Er2 Se6 C43 87.5(2) . . . . ?
O5 Er2 Se6 C43 5.7(2) . . . . ?
Se5 Er2 Se6 C43 -172.07(17) . . . . ?
Se4 Er2 Se6 C43 133.1(2) . . . . ?
O6 Er2 O4 C49 56.4(8) . . . . ?
O5 Er2 O4 C49 58.4(4) . . . . ?
Se5 Er2 O4 C49 -130.7(4) . . . . ?
Se6 Er2 O4 C49 -43.9(4) . . . . ?
Se4 Er2 O4 C49 143.8(4) . . . . ?
O6 Er2 O4 C52 -149.9(5) . . . . ?
O5 Er2 O4 C52 -147.9(4) . . . . ?
Se5 Er2 O4 C52 23.0(4) . . . . ?
Se6 Er2 O4 C52 109.8(4) . . . . ?
Se4 Er2 O4 C52 -62.5(4) . . . . ?
O6 Er2 O5 C53 32.5(4) . . . . ?
O4 Er2 O5 C53 -147.0(5) . . . . ?
Se5 Er2 O5 C53 104.5(7) . . . . ?
Se6 Er2 O5 C53 -61.8(5) . . . . ?
Se4 Er2 O5 C53 126.7(4) . . . . ?
O6 Er2 O5 C56 -136.9(4) . . . . ?
O4 Er2 O5 C56 43.6(4) . . . . ?
Se5 Er2 O5 C56 -65.0(8) . . . . ?
Se6 Er2 O5 C56 128.7(4) . . . . ?
Se4 Er2 O5 C56 -42.7(4) . . . . ?
O4 Er2 O6 C60 -141.0(5) . . . . ?
O5 Er2 O6 C60 -143.0(4) . . . . ?
Se5 Er2 O6 C60 45.9(4) . . . . ?
Se6 Er2 O6 C60 -41.9(4) . . . . ?
Se4 Er2 O6 C60 132.6(4) . . . . ?
O4 Er2 O6 C57 65.3(7) . . . . ?
O5 Er2 O6 C57 63.3(4) . . . . ?
Se5 Er2 O6 C57 -107.8(4) . . . . ?
Se6 Er2 O6 C57 164.4(4) . . . . ?
Se4 Er2 O6 C57 -21.1(4) . . . . ?
Er2 Se4 C31 C36 81.3(4) . . . . ?
Er2 Se4 C31 C32 -98.0(5) . . . . ?
C36 C31 C32 F16 -179.2(5) . . . . ?
Se4 C31 C32 F16 0.1(8) . . . . ?
C36 C31 C32 C33 -1.3(8) . . . . ?
Se4 C31 C32 C33 178.1(5) . . . . ?
F16 C32 C33 C34 179.4(6) . . . . ?
C31 C32 C33 C34 1.4(10) . . . . ?
F16 C32 C33 F17 -2.7(9) . . . . ?
C31 C32 C33 F17 179.3(5) . . . . ?
F17 C33 C34 F18 2.0(9) . . . . ?
C32 C33 C34 F18 179.9(5) . . . . ?
F17 C33 C34 C35 -179.5(5) . . . . ?
C32 C33 C34 C35 -1.6(9) . . . . ?
F18 C34 C35 F19 -0.2(8) . . . . ?
C33 C34 C35 F19 -178.7(5) . . . . ?
F18 C34 C35 C36 -179.7(5) . . . . ?
C33 C34 C35 C36 1.7(9) . . . . ?
C32 C31 C36 F20 178.3(5) . . . . ?
Se4 C31 C36 F20 -1.1(7) . . . . ?
C32 C31 C36 C35 1.4(8) . . . . ?
Se4 C31 C36 C35 -177.9(4) . . . . ?
F19 C35 C36 F20 1.8(8) . . . . ?
C34 C35 C36 F20 -178.6(5) . . . . ?
F19 C35 C36 C31 178.8(5) . . . . ?
C34 C35 C36 C31 -1.7(8) . . . . ?
Er2 Se5 C37 C42 95.4(4) . . . . ?
Er2 Se5 C37 C38 -87.4(4) . . . . ?
C42 C37 C38 F21 178.2(5) . . . . ?
Se5 C37 C38 F21 0.8(7) . . . . ?
C42 C37 C38 C39 0.4(8) . . . . ?
Se5 C37 C38 C39 -177.0(4) . . . . ?
F21 C38 C39 F22 1.2(8) . . . . ?
C37 C38 C39 F22 179.1(5) . . . . ?
F21 C38 C39 C40 -178.8(5) . . . . ?
C37 C38 C39 C40 -1.0(9) . . . . ?
F22 C39 C40 F23 -0.3(8) . . . . ?
C38 C39 C40 F23 179.8(5) . . . . ?
F22 C39 C40 C41 -178.9(5) . . . . ?
C38 C39 C40 C41 1.2(8) . . . . ?
F23 C40 C41 F24 0.5(8) . . . . ?
C39 C40 C41 F24 179.2(5) . . . . ?
F23 C40 C41 C42 -179.5(5) . . . . ?
C39 C40 C41 C42 -0.8(8) . . . . ?
F24 C41 C42 F25 0.0(8) . . . . ?
C40 C41 C42 F25 -180.0(5) . . . . ?
F24 C41 C42 C37 -179.7(5) . . . . ?
C40 C41 C42 C37 0.3(8) . . . . ?
C38 C37 C42 F25 -179.8(5) . . . . ?
Se5 C37 C42 F25 -2.4(7) . . . . ?
C38 C37 C42 C41 -0.1(8) . . . . ?
Se5 C37 C42 C41 177.3(4) . . . . ?
Er2 Se6 C43 C48 -112.6(5) . . . . ?
Er2 Se6 C43 C44 70.9(5) . . . . ?
C48 C43 C44 F26 -179.7(5) . . . . ?
Se6 C43 C44 F26 -2.9(7) . . . . ?
C48 C43 C44 C45 1.9(8) . . . . ?
Se6 C43 C44 C45 178.6(4) . . . . ?
F26 C44 C45 F27 1.2(8) . . . . ?
C43 C44 C45 F27 179.7(5) . . . . ?
F26 C44 C45 C46 -179.0(6) . . . . ?
C43 C44 C45 C46 -0.5(9) . . . . ?
F27 C45 C46 F28 0.5(10) . . . . ?
C44 C45 C46 F28 -179.2(6) . . . . ?
F27 C45 C46 C47 178.4(6) . . . . ?
C44 C45 C46 C47 -1.4(10) . . . . ?
F28 C46 C47 F29 -0.7(10) . . . . ?
C45 C46 C47 F29 -178.6(6) . . . . ?
F28 C46 C47 C48 179.7(6) . . . . ?
C45 C46 C47 C48 1.9(10) . . . . ?
C44 C43 C48 F30 179.1(5) . . . . ?
Se6 C43 C48 F30 2.4(8) . . . . ?
C44 C43 C48 C47 -1.4(9) . . . . ?
Se6 C43 C48 C47 -178.1(5) . . . . ?
F29 C47 C48 F30 -0.5(9) . . . . ?
C46 C47 C48 F30 179.0(6) . . . . ?
F29 C47 C48 C43 180.0(6) . . . . ?
C46 C47 C48 C43 -0.5(10) . . . . ?
C52 O4 C49 C50 -36.3(6) . . . . ?
Er2 O4 C49 C50 120.8(5) . . . . ?
O4 C49 C50 C51 41.2(6) . . . . ?
C49 C50 C51 C52 -31.0(7) . . . . ?
C49 O4 C52 C51 16.2(6) . . . . ?
Er2 O4 C52 C51 -141.6(4) . . . . ?
C50 C51 C52 O4 9.8(7) . . . . ?
C56 O5 C53 C54 33.7(6) . . . . ?
Er2 O5 C53 C54 -137.1(4) . . . . ?
O5 C53 C54 C55 -12.8(7) . . . . ?
C53 C54 C55 C56 -12.2(8) . . . . ?
C53 O5 C56 C55 -41.7(6) . . . . ?
Er2 O5 C56 C55 130.2(4) . . . . ?
C54 C55 C56 O5 32.7(7) . . . . ?
C60 O6 C57 C58 -18.3(6) . . . . ?
Er2 O6 C57 C58 138.5(4) . . . . ?
O6 C57 C58 C59 -8.8(6) . . . . ?
C57 C58 C59 C60 31.4(6) . . . . ?
C57 O6 C60 C59 38.7(5) . . . . ?
Er2 O6 C60 C59 -120.2(4) . . . . ?
C58 C59 C60 O6 -43.1(6) . . . . ?
O7 Er3 Se7 C61 -105.6(2) . . . . ?
O9 Er3 Se7 C61 70.5(2) . . . . ?
O8 Er3 Se7 C61 -19.8(2) . . . . ?
Se8 Er3 Se7 C61 163.35(17) . . . . ?
Se9 Er3 Se7 C61 -31.8(3) . . . . ?
O7 Er3 Se8 C67 -89.80(19) . . . . ?
O9 Er3 Se8 C67 88.28(19) . . . . ?
O8 Er3 Se8 C67 -166.6(5) . . . . ?
Se9 Er3 Se8 C67 -178.91(16) . . . . ?
Se7 Er3 Se8 C67 -0.26(16) . . . . ?
O7 Er3 Se9 C73 -95.7(2) . . . . ?
O9 Er3 Se9 C73 88.4(2) . . . . ?
O8 Er3 Se9 C73 178.3(2) . . . . ?
Se8 Er3 Se9 C73 -4.61(18) . . . . ?
Se7 Er3 Se9 C73 -169.5(3) . . . . ?
O9 Er3 O7 C79 -32(2) . . . . ?
O8 Er3 O7 C79 -70.7(5) . . . . ?
Se8 Er3 O7 C79 122.5(5) . . . . ?
Se9 Er3 O7 C79 -148.5(5) . . . . ?
Se7 Er3 O7 C79 26.5(5) . . . . ?
O9 Er3 O7 C82 156.6(17) . . . . ?
O8 Er3 O7 C82 118.2(4) . . . . ?
Se8 Er3 O7 C82 -48.6(4) . . . . ?
Se9 Er3 O7 C82 40.4(4) . . . . ?
Se7 Er3 O7 C82 -144.6(4) . . . . ?
O7 Er3 O8 C83 173.2(5) . . . . ?
O9 Er3 O8 C83 -4.0(5) . . . . ?
Se8 Er3 O8 C83 -109.4(5) . . . . ?
Se9 Er3 O8 C83 -96.8(5) . . . . ?
Se7 Er3 O8 C83 84.2(5) . . . . ?
O7 Er3 O8 C86 -22.0(5) . . . . ?
O9 Er3 O8 C86 160.8(5) . . . . ?
Se8 Er3 O8 C86 55.4(8) . . . . ?
Se9 Er3 O8 C86 68.0(5) . . . . ?
Se7 Er3 O8 C86 -110.9(5) . . . . ?
O7 Er3 O9 C87 98.9(18) . . . . ?
O8 Er3 O9 C87 137.3(4) . . . . ?
Se8 Er3 O9 C87 -55.8(4) . . . . ?
Se9 Er3 O9 C87 -145.0(4) . . . . ?
Se7 Er3 O9 C87 40.1(4) . . . . ?
O7 Er3 O9 C90 -97.1(18) . . . . ?
O8 Er3 O9 C90 -58.8(4) . . . . ?
Se8 Er3 O9 C90 108.2(4) . . . . ?
Se9 Er3 O9 C90 19.0(4) . . . . ?
Se7 Er3 O9 C90 -155.9(4) . . . . ?
Er3 Se7 C61 C66 73.6(5) . . . . ?
Er3 Se7 C61 C62 -111.1(5) . . . . ?
C66 C61 C62 F31 -179.4(5) . . . . ?
Se7 C61 C62 F31 4.9(8) . . . . ?
C66 C61 C62 C63 1.0(9) . . . . ?
Se7 C61 C62 C63 -174.7(4) . . . . ?
F31 C62 C63 F32 -0.5(8) . . . . ?
C61 C62 C63 F32 179.2(5) . . . . ?
F31 C62 C63 C64 178.8(5) . . . . ?
C61 C62 C63 C64 -1.5(9) . . . . ?
F32 C63 C64 F33 0.0(9) . . . . ?
C62 C63 C64 F33 -179.3(5) . . . . ?
F32 C63 C64 C65 -179.7(6) . . . . ?
C62 C63 C64 C65 1.0(9) . . . . ?
F33 C64 C65 F34 -0.2(9) . . . . ?
C63 C64 C65 F34 179.5(6) . . . . ?
F33 C64 C65 C66 -179.7(6) . . . . ?
C63 C64 C65 C66 0.0(9) . . . . ?
C62 C61 C66 F35 -178.7(5) . . . . ?
Se7 C61 C66 F35 -3.2(8) . . . . ?
C62 C61 C66 C65 0.0(9) . . . . ?
Se7 C61 C66 C65 175.6(5) . . . . ?
F34 C65 C66 F35 -1.2(9) . . . . ?
C64 C65 C66 F35 178.3(6) . . . . ?
F34 C65 C66 C61 180.0(6) . . . . ?
C64 C65 C66 C61 -0.5(10) . . . . ?
Er3 Se8 C67 C72 -104.9(4) . . . . ?
Er3 Se8 C67 C68 78.5(5) . . . . ?
C72 C67 C68 F36 -179.6(5) . . . . ?
Se8 C67 C68 F36 -2.9(7) . . . . ?
C72 C67 C68 C69 1.1(8) . . . . ?
Se8 C67 C68 C69 177.8(4) . . . . ?
F36 C68 C69 F37 0.7(9) . . . . ?
C67 C68 C69 F37 -179.9(5) . . . . ?
F36 C68 C69 C70 -179.4(5) . . . . ?
C67 C68 C69 C70 0.0(9) . . . . ?
F37 C69 C70 F38 0.8(9) . . . . ?
C68 C69 C70 F38 -179.1(5) . . . . ?
F37 C69 C70 C71 179.0(5) . . . . ?
C68 C69 C70 C71 -0.9(9) . . . . ?
F38 C70 C71 F39 -0.2(9) . . . . ?
C69 C70 C71 F39 -178.4(5) . . . . ?
F38 C70 C71 C72 178.9(5) . . . . ?
C69 C70 C71 C72 0.8(9) . . . . ?
F39 C71 C72 F40 -0.4(8) . . . . ?
C70 C71 C72 F40 -179.5(5) . . . . ?
F39 C71 C72 C67 179.5(5) . . . . ?
C70 C71 C72 C67 0.3(9) . . . . ?
C68 C67 C72 F40 178.6(5) . . . . ?
Se8 C67 C72 F40 1.9(7) . . . . ?
C68 C67 C72 C71 -1.2(8) . . . . ?
Se8 C67 C72 C71 -178.0(4) . . . . ?
Er3 Se9 C73 C78 -76.6(5) . . . . ?
Er3 Se9 C73 C74 105.2(5) . . . . ?
C78 C73 C74 F41 -178.3(5) . . . . ?
Se9 C73 C74 F41 0.1(8) . . . . ?
C78 C73 C74 C75 3.8(9) . . . . ?
Se9 C73 C74 C75 -177.8(5) . . . . ?
F41 C74 C75 F42 0.3(10) . . . . ?
C73 C74 C75 F42 178.2(6) . . . . ?
F41 C74 C75 C76 178.3(6) . . . . ?
C73 C74 C75 C76 -3.8(10) . . . . ?
C74 C75 C76 F43 -178.7(6) . . . . ?
F42 C75 C76 F43 -0.6(10) . . . . ?
C74 C75 C76 C77 1.2(10) . . . . ?
F42 C75 C76 C77 179.3(6) . . . . ?
F43 C76 C77 F44 0.2(10) . . . . ?
C75 C76 C77 F44 -179.7(6) . . . . ?
F43 C76 C77 C78 -179.1(6) . . . . ?
C75 C76 C77 C78 1.0(10) . . . . ?
F44 C77 C78 F45 -0.9(9) . . . . ?
C76 C77 C78 F45 178.4(6) . . . . ?
F44 C77 C78 C73 179.9(6) . . . . ?
C76 C77 C78 C73 -0.8(10) . . . . ?
C74 C73 C78 F45 179.3(5) . . . . ?
Se9 C73 C78 F45 0.9(8) . . . . ?
C74 C73 C78 C77 -1.5(9) . . . . ?
Se9 C73 C78 C77 -179.9(5) . . . . ?
C82 O7 C79 C80 -22.0(6) . . . . ?
Er3 O7 C79 C80 165.9(4) . . . . ?
O7 C79 C80 C81 38.7(6) . . . . ?
C79 C80 C81 C82 -40.4(6) . . . . ?
C79 O7 C82 C81 -3.7(6) . . . . ?
Er3 O7 C82 C81 169.0(4) . . . . ?
C80 C81 C82 O7 27.4(6) . . . . ?
C86 O8 C83 C84 11.4(7) . . . . ?
Er3 O8 C83 C84 178.3(4) . . . . ?
O8 C83 C84 C85 -32.1(7) . . . . ?
C83 C84 C85 C86 41.0(8) . . . . ?
C83 O8 C86 C85 14.4(7) . . . . ?
Er3 O8 C86 C85 -152.8(5) . . . . ?
C84 C85 C86 O8 -34.3(8) . . . . ?
C90 O9 C87 C88 -40.5(6) . . . . ?
Er3 O9 C87 C88 126.7(5) . . . . ?
O9 C87 C88 C89 37.1(7) . . . . ?
C87 C88 C89 C90 -19.8(7) . . . . ?
C87 O9 C90 C89 27.7(6) . . . . ?
Er3 O9 C90 C89 -138.6(4) . . . . ?
C88 C89 C90 O9 -4.4(6) . . . . ?
O12 Er4 Se10 C91 109.3(2) . . . . ?
O10 Er4 Se10 C91 -67.9(2) . . . . ?
O11 Er4 Se10 C91 26.8(2) . . . . ?
Se11 Er4 Se10 C91 -159.96(18) . . . . ?
Se12 Er4 Se10 C91 11.5(3) . . . . ?
O12 Er4 Se11 C97 85.4(2) . . . . ?
O10 Er4 Se11 C97 -92.1(2) . . . . ?
O11 Er4 Se11 C97 148.0(5) . . . . ?
Se12 Er4 Se11 C97 176.36(18) . . . . ?
Se10 Er4 Se11 C97 -4.42(18) . . . . ?
O12 Er4 Se12 C103 98.4(2) . . . . ?
O10 Er4 Se12 C103 -84.7(2) . . . . ?
O11 Er4 Se12 C103 -179.4(2) . . . . ?
Se11 Er4 Se12 C103 7.7(2) . . . . ?
Se10 Er4 Se12 C103 -163.9(3) . . . . ?
O12 Er4 O10 C112 93(2) . . . . ?
O11 Er4 O10 C112 41.6(5) . . . . ?
Se11 Er4 O10 C112 -125.8(4) . . . . ?
Se12 Er4 O10 C112 -36.5(4) . . . . ?
Se10 Er4 O10 C112 138.3(4) . . . . ?
O12 Er4 O10 C109 -105(2) . . . . ?
O11 Er4 O10 C109 -155.8(4) . . . . ?
Se11 Er4 O10 C109 36.8(4) . . . . ?
Se12 Er4 O10 C109 126.1(4) . . . . ?
Se10 Er4 O10 C109 -59.1(4) . . . . ?
O12 Er4 O11 C113 -176.9(6) . . . . ?
O10 Er4 O11 C113 0.0(6) . . . . ?
Se11 Er4 O11 C113 119.6(6) . . . . ?
Se12 Er4 O11 C113 90.6(6) . . . . ?
Se10 Er4 O11 C113 -88.0(6) . . . . ?
O12 Er4 O11 C116 24.3(5) . . . . ?
O10 Er4 O11 C116 -158.8(5) . . . . ?
Se11 Er4 O11 C116 -39.3(8) . . . . ?
Se12 Er4 O11 C116 -68.3(5) . . . . ?
Se10 Er4 O11 C116 113.1(5) . . . . ?
O10 Er4 O12 C117 20(2) . . . . ?
O11 Er4 O12 C117 71.9(4) . . . . ?
Se11 Er4 O12 C117 -121.2(4) . . . . ?
Se12 Er4 O12 C117 149.6(4) . . . . ?
Se10 Er4 O12 C117 -25.2(4) . . . . ?
O10 Er4 O12 C120 -169.5(18) . . . . ?
O11 Er4 O12 C120 -117.9(4) . . . . ?
Se11 Er4 O12 C120 49.0(4) . . . . ?
Se12 Er4 O12 C120 -40.2(4) . . . . ?
Se10 Er4 O12 C120 145.0(4) . . . . ?
Er4 Se10 C91 C92 -87.4(5) . . . . ?
Er4 Se10 C91 C96 95.7(4) . . . . ?
C96 C91 C92 F46 179.8(5) . . . . ?
Se10 C91 C92 F46 2.7(8) . . . . ?
C96 C91 C92 C93 0.1(8) . . . . ?
Se10 C91 C92 C93 -177.0(5) . . . . ?
F46 C92 C93 F47 0.1(9) . . . . ?
C91 C92 C93 F47 179.9(6) . . . . ?
F46 C92 C93 C94 -179.7(6) . . . . ?
C91 C92 C93 C94 0.0(9) . . . . ?
F47 C93 C94 F48 1.4(9) . . . . ?
C92 C93 C94 F48 -178.8(6) . . . . ?
F47 C93 C94 C95 -179.8(6) . . . . ?
C92 C93 C94 C95 0.0(10) . . . . ?
F48 C94 C95 F49 -2.5(10) . . . . ?
C93 C94 C95 F49 178.7(6) . . . . ?
F48 C94 C95 C96 178.5(6) . . . . ?
C93 C94 C95 C96 -0.2(10) . . . . ?
C94 C95 C96 F50 -180.0(6) . . . . ?
F49 C95 C96 F50 1.1(9) . . . . ?
C94 C95 C96 C91 0.4(10) . . . . ?
F49 C95 C96 C91 -178.5(5) . . . . ?
C92 C91 C96 F50 -179.9(5) . . . . ?
Se10 C91 C96 F50 -2.8(7) . . . . ?
C92 C91 C96 C95 -0.3(8) . . . . ?
Se10 C91 C96 C95 176.9(5) . . . . ?
Er4 Se11 C97 C98 -75.0(5) . . . . ?
Er4 Se11 C97 C102 107.9(4) . . . . ?
C102 C97 C98 C99 -1.7(9) . . . . ?
Se11 C97 C98 C99 -178.9(5) . . . . ?
C102 C97 C98 F51 178.4(5) . . . . ?
Se11 C97 C98 F51 1.2(8) . . . . ?
F51 C98 C99 F52 -0.9(8) . . . . ?
C97 C98 C99 F52 179.2(5) . . . . ?
F51 C98 C99 C100 -178.8(5) . . . . ?
C97 C98 C99 C100 1.3(9) . . . . ?
C98 C99 C100 F53 179.8(5) . . . . ?
F52 C99 C100 F53 1.8(9) . . . . ?
C98 C99 C100 C101 -0.6(9) . . . . ?
F52 C99 C100 C101 -178.6(5) . . . . ?
F53 C100 C101 F54 -0.9(9) . . . . ?
C99 C100 C101 F54 179.5(5) . . . . ?
F53 C100 C101 C102 -179.9(5) . . . . ?
C99 C100 C101 C102 0.5(9) . . . . ?
F54 C101 C102 F55 -1.1(8) . . . . ?
C100 C101 C102 F55 177.9(5) . . . . ?
F54 C101 C102 C97 180.0(5) . . . . ?
C100 C101 C102 C97 -1.0(9) . . . . ?
C98 C97 C102 F55 -177.3(5) . . . . ?
Se11 C97 C102 F55 0.0(8) . . . . ?
C98 C97 C102 C101 1.6(8) . . . . ?
Se11 C97 C102 C101 178.9(4) . . . . ?
Er4 Se12 C103 C108 81.0(5) . . . . ?
Er4 Se12 C103 C104 -98.3(5) . . . . ?
C108 C103 C104 F56 179.0(5) . . . . ?
Se12 C103 C104 F56 -1.7(8) . . . . ?
C108 C103 C104 C105 -2.4(9) . . . . ?
Se12 C103 C104 C105 176.9(5) . . . . ?
F56 C104 C105 F57 3.8(9) . . . . ?
C103 C104 C105 F57 -174.8(6) . . . . ?
F56 C104 C105 C106 -177.7(6) . . . . ?
C103 C104 C105 C106 3.7(10) . . . . ?
F57 C105 C106 F58 -2.1(9) . . . . ?
C104 C105 C106 F58 179.4(6) . . . . ?
F57 C105 C106 C107 176.2(6) . . . . ?
C104 C105 C106 C107 -2.3(10) . . . . ?
F58 C106 C107 F59 -2.3(9) . . . . ?
C105 C106 C107 F59 179.4(6) . . . . ?
F58 C106 C107 C108 178.1(6) . . . . ?
C105 C106 C107 C108 -0.2(10) . . . . ?
F59 C107 C108 F60 4.0(9) . . . . ?
C106 C107 C108 F60 -176.4(6) . . . . ?
F59 C107 C108 C103 -178.1(6) . . . . ?
C106 C107 C108 C103 1.5(10) . . . . ?
C104 C103 C108 F60 177.7(5) . . . . ?
Se12 C103 C108 F60 -1.7(8) . . . . ?
C104 C103 C108 C107 -0.2(9) . . . . ?
Se12 C103 C108 C107 -179.5(5) . . . . ?
C112 O10 C109 C110 -15.3(7) . . . . ?
Er4 O10 C109 C110 178.9(4) . . . . ?
O10 C109 C110 C111 35.6(7) . . . . ?
C109 C110 C111 C112 -42.0(7) . . . . ?
C109 O10 C112 C111 -11.1(6) . . . . ?
Er4 O10 C112 C111 153.2(4) . . . . ?
C110 C111 C112 O10 33.1(6) . . . . ?
C116 O11 C113 C114 -0.5(12) . . . . ?
Er4 O11 C113 C114 -162.8(8) . . . . ?
O11 C113 C114 C115 17.3(15) . . . . ?
C113 C114 C115 C116 -27.0(14) . . . . ?
C113 O11 C116 C115 -16.5(9) . . . . ?
Er4 O11 C116 C115 145.4(6) . . . . ?
C114 C115 C116 O11 26.0(11) . . . . ?
C120 O12 C117 C118 17.7(6) . . . . ?
Er4 O12 C117 C118 -171.0(3) . . . . ?
O12 C117 C118 C119 -35.2(6) . . . . ?
C117 C118 C119 C120 39.6(6) . . . . ?
C117 O12 C120 C119 7.5(6) . . . . ?
Er4 O12 C120 C119 -164.4(3) . . . . ?
C118 C119 C120 O12 -29.4(6) . . . . ?
