#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:08:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178886 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/15/4111523.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_4111523
loop_
_publ_author_name
'Anna Kornienko'
'Thomas J. Emge'
'G. Ajith Kumar'
'Richard E. Riman'
'John G. Brennan'
_publ_section_title
;
 Lanthanide Clusters with Internal Ln Ions: Highly Emissive Molecules with
 Solid-State Cores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3501
_journal_page_last               3505
_journal_paper_doi               10.1021/ja043655z
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C32 H64 Er3 I3 O8 S3'
_chemical_formula_weight         1555.49
_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                92.114(1)
_cell_angle_beta                 106.369(1)
_cell_angle_gamma                99.122(1)
_cell_formula_units_Z            2
_cell_length_a                   12.3560(8)
_cell_length_b                   13.8550(9)
_cell_length_c                   14.4095(9)
_cell_measurement_reflns_used    6790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.49
_cell_volume                     2328.2(3)
_computing_cell_refinement       'Bruker SMART'
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23973
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.521
_exptl_absorpt_correction_T_max  0.5845
_exptl_absorpt_correction_T_min  0.2452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.135
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         11484
_refine_ls_number_restraints     822
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0390
_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)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                9524
_reflns_number_total             11484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043655zsi20041027_100315.cif
_cod_data_source_block           er6s6i6
_cod_database_code               4111523
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.12350(2) -0.121844(19) 0.466435(19) 0.01495(7) Uani 1 1 d U . .
Er2 Er -0.19912(2) 0.134519(19) 0.494830(19) 0.01529(7) Uani 1 1 d U . .
Er3 Er 0.02914(2) -0.026805(19) 0.279000(18) 0.01525(7) Uani 1 1 d U . .
I1 I 0.12686(3) -0.10206(3) 0.12926(3) 0.02276(9) Uani 1 1 d U . .
I2 I -0.34503(3) -0.21021(3) 0.31785(3) 0.02427(10) Uani 1 1 d U . .
I3 I -0.18856(4) 0.32192(3) 0.39411(3) 0.02596(10) Uani 1 1 d U . .
S1 S -0.22257(12) -0.03209(10) 0.57974(10) 0.0158(3) Uani 1 1 d U . .
S2 S 0.00434(12) -0.19022(11) 0.36666(11) 0.0170(3) Uani 1 1 d U . .
S3 S -0.08182(12) 0.05314(10) 0.39074(10) 0.0157(3) Uani 1 1 d U . .
O1 O -0.1591(4) -0.2680(3) 0.5362(3) 0.0223(9) Uani 1 1 d U . .
O2 O -0.3194(4) 0.2043(3) 0.5664(3) 0.0267(10) Uani 1 1 d U . .
O3 O -0.3689(3) 0.0752(3) 0.3736(3) 0.0217(9) Uani 1 1 d U . .
O4 O -0.1443(3) -0.0849(3) 0.1598(3) 0.0231(9) Uani 1 1 d U . .
O5 O 0.0277(4) 0.1252(3) 0.2092(3) 0.0209(9) Uani 1 1 d U . .
C1 C -0.2456(6) -0.2870(5) 0.5878(5) 0.0246(13) Uani 1 1 d U . .
H1A H -0.3173 -0.2654 0.5517 0.029 Uiso 1 1 calc R . .
H1B H -0.2176 -0.2518 0.6535 0.029 Uiso 1 1 calc R . .
C2 C -0.2662(7) -0.3985(5) 0.5945(6) 0.0386(18) Uani 1 1 d U . .
H2A H -0.2674 -0.4143 0.6607 0.046 Uiso 1 1 calc R . .
H2B H -0.3395 -0.4303 0.5474 0.046 Uiso 1 1 calc R . .
C3 C -0.1655(8) -0.4313(6) 0.5700(7) 0.0445(19) Uani 1 1 d U . .
H3A H -0.0979 -0.4241 0.6281 0.053 Uiso 1 1 calc R . .
H3B H -0.1851 -0.5004 0.5421 0.053 Uiso 1 1 calc R . .
C4 C -0.1439(6) -0.3620(5) 0.4960(5) 0.0286(14) Uani 1 1 d U . .
H4A H -0.0653 -0.3585 0.4906 0.034 Uiso 1 1 calc R . .
H4B H -0.1997 -0.3822 0.4314 0.034 Uiso 1 1 calc R . .
C5 C -0.4228(5) 0.2398(5) 0.5155(5) 0.0251(13) Uani 1 1 d U . .
H5A H -0.4916 0.1986 0.5247 0.030 Uiso 1 1 calc R . .
H5B H -0.4310 0.2397 0.4452 0.030 Uiso 1 1 calc R . .
C6 C -0.4071(6) 0.3435(5) 0.5609(5) 0.0303(15) Uani 1 1 d U . .
H6A H -0.3715 0.3916 0.5242 0.036 Uiso 1 1 calc R . .
H6B H -0.4814 0.3603 0.5627 0.036 Uiso 1 1 calc R . .
C7 C -0.3293(7) 0.3420(6) 0.6617(6) 0.0421(19) Uani 1 1 d U . .
H7A H -0.2702 0.4022 0.6793 0.050 Uiso 1 1 calc R . .
H7B H -0.3738 0.3385 0.7093 0.050 Uiso 1 1 calc R . .
C8 C -0.2764(10) 0.2559(9) 0.6612(6) 0.079(4) Uani 1 1 d U . .
H8A H -0.1922 0.2757 0.6781 0.094 Uiso 1 1 calc R . .
H8B H -0.2942 0.2126 0.7101 0.094 Uiso 1 1 calc R . .
C9 C -0.4712(5) 0.0138(5) 0.3839(5) 0.0265(14) Uani 1 1 d U . .
H9A H -0.5068 0.0499 0.4246 0.032 Uiso 1 1 calc R . .
H9B H -0.4516 -0.0462 0.4150 0.032 Uiso 1 1 calc R . .
C10 C -0.5526(7) -0.0128(7) 0.2829(6) 0.051(2) Uani 1 1 d U . .
H10A H -0.5500 -0.0797 0.2581 0.061 Uiso 1 1 calc R . .
H10B H -0.6322 -0.0087 0.2817 0.061 Uiso 1 1 calc R . .
C11 C -0.5082(8) 0.0626(7) 0.2255(6) 0.055(2) Uani 1 1 d U . .
H11A H -0.5291 0.0381 0.1562 0.066 Uiso 1 1 calc R . .
H11B H -0.5390 0.1237 0.2307 0.066 Uiso 1 1 calc R . .
C12 C -0.3826(7) 0.0794(6) 0.2698(5) 0.0421(19) Uani 1 1 d U . .
H12A H -0.3482 0.0278 0.2452 0.051 Uiso 1 1 calc R . .
H12B H -0.3465 0.1443 0.2562 0.051 Uiso 1 1 calc R . .
C13 C -0.1815(6) -0.1901(5) 0.1205(5) 0.0342(16) Uani 1 1 d U . .
H13A H -0.1822 -0.2335 0.1735 0.041 Uiso 1 1 calc R . .
H13B H -0.1301 -0.2099 0.0845 0.041 Uiso 1 1 calc R . .
C14 C -0.3006(6) -0.1943(6) 0.0538(6) 0.0439(19) Uani 1 1 d U . .
H14A H -0.3177 -0.2456 -0.0005 0.053 Uiso 1 1 calc R . .
H14B H -0.3584 -0.2085 0.0894 0.053 Uiso 1 1 calc R . .
C15 C -0.3005(7) -0.0972(7) 0.0179(6) 0.054(2) Uani 1 1 d U . .
H15A H -0.3784 -0.0807 0.0018 0.065 Uiso 1 1 calc R . .
H15B H -0.2744 -0.0946 -0.0410 0.065 Uiso 1 1 calc R . .
C16 C -0.2175(7) -0.0254(6) 0.1005(6) 0.0421(19) Uani 1 1 d U . .
H16A H -0.1721 0.0263 0.0745 0.050 Uiso 1 1 calc R . .
H16B H -0.2598 0.0060 0.1386 0.050 Uiso 1 1 calc R . .
C17 C -0.0402(6) 0.2010(5) 0.2203(5) 0.0283(14) Uani 1 1 d U . .
H17A H -0.0062 0.2400 0.2837 0.034 Uiso 1 1 calc R . .
H17B H -0.1202 0.1709 0.2151 0.034 Uiso 1 1 calc R . .
C18 C -0.0360(7) 0.2640(5) 0.1379(5) 0.0362(17) Uani 1 1 d U . .
H18A H -0.0478 0.3312 0.1529 0.043 Uiso 1 1 calc R . .
H18B H -0.0941 0.2349 0.0767 0.043 Uiso 1 1 calc R . .
C19 C 0.0848(7) 0.2641(5) 0.1318(6) 0.0391(17) Uani 1 1 d U . .
H19A H 0.0918 0.2815 0.0675 0.047 Uiso 1 1 calc R . .
H19B H 0.1419 0.3103 0.1830 0.047 Uiso 1 1 calc R . .
C20 C 0.0986(6) 0.1589(5) 0.1476(5) 0.0302(15) Uani 1 1 d U . .
H20A H 0.0729 0.1182 0.0849 0.036 Uiso 1 1 calc R . .
H20B H 0.1798 0.1551 0.1796 0.036 Uiso 1 1 calc R . .
O6 O -0.3537(7) 0.1754(5) 0.0646(5) 0.070(2) Uani 1 1 d U . .
C21 C -0.3805(8) 0.1660(7) -0.0352(7) 0.051(2) Uani 1 1 d U . .
H21A H -0.4625 0.1375 -0.0641 0.061 Uiso 1 1 calc R . .
H21B H -0.3340 0.1223 -0.0560 0.061 Uiso 1 1 calc R . .
C22 C -0.3554(7) 0.2648(6) -0.0668(6) 0.0443(19) Uani 1 1 d U . .
H22A H -0.4047 0.2698 -0.1332 0.053 Uiso 1 1 calc R . .
H22B H -0.2740 0.2818 -0.0655 0.053 Uiso 1 1 calc R . .
C23 C -0.3821(9) 0.3301(7) 0.0067(6) 0.053(2) Uani 1 1 d U . .
H23A H -0.4600 0.3457 -0.0184 0.063 Uiso 1 1 calc R . .
H23B H -0.3259 0.3921 0.0243 0.063 Uiso 1 1 calc R . .
C24 C -0.3734(10) 0.2684(7) 0.0943(7) 0.062(3) Uani 1 1 d U . .
H24A H -0.3093 0.3001 0.1506 0.074 Uiso 1 1 calc R . .
H24B H -0.4453 0.2611 0.1129 0.074 Uiso 1 1 calc R . .
O7 O 0.3753(6) 0.3508(6) 0.1912(5) 0.076(2) Uani 1 1 d U . .
C25 C 0.3753(9) 0.4383(8) 0.1457(7) 0.066(3) Uani 1 1 d U . .
H25A H 0.3198 0.4758 0.1613 0.080 Uiso 1 1 calc R . .
H25B H 0.3549 0.4249 0.0744 0.080 Uiso 1 1 calc R . .
C26 C 0.4981(9) 0.4954(7) 0.1862(7) 0.060(2) Uani 1 1 d U . .
H26A H 0.5484 0.4760 0.1489 0.072 Uiso 1 1 calc R . .
H26B H 0.5000 0.5671 0.1860 0.072 Uiso 1 1 calc R . .
C27 C 0.5324(9) 0.4644(7) 0.2894(7) 0.062(3) Uani 1 1 d U . .
H27A H 0.6165 0.4699 0.3157 0.074 Uiso 1 1 calc R . .
H27B H 0.5038 0.5031 0.3336 0.074 Uiso 1 1 calc R . .
C28 C 0.4723(9) 0.3585(7) 0.2721(7) 0.058(2) Uani 1 1 d U . .
H28A H 0.5243 0.3154 0.2599 0.069 Uiso 1 1 calc R . .
H28B H 0.4491 0.3382 0.3299 0.069 Uiso 1 1 calc R . .
O8A O -0.2002(9) -0.4331(8) 0.1011(7) 0.079(3) Uani 0.701(13) 1 d PDU A 1
C29A C -0.1026(10) -0.4520(9) 0.0809(8) 0.086(3) Uani 0.701(13) 1 d PDU A 1
H29A H -0.0922 -0.4181 0.0239 0.103 Uiso 0.701(13) 1 calc PR A 1
H29B H -0.1080 -0.5233 0.0667 0.103 Uiso 0.701(13) 1 calc PR A 1
C30A C -0.0059(12) -0.4149(12) 0.1680(11) 0.075(4) Uani 0.701(13) 1 d PDU A 1
H30A H 0.0130 -0.3423 0.1738 0.090 Uiso 0.701(13) 1 calc PR A 1
H30B H 0.0631 -0.4423 0.1673 0.090 Uiso 0.701(13) 1 calc PR A 1
C31A C -0.0532(10) -0.4519(8) 0.2486(7) 0.073(3) Uani 0.701(13) 1 d PDU A 1
H31A H -0.0425 -0.5201 0.2606 0.088 Uiso 0.701(13) 1 calc PR A 1
H31B H -0.0191 -0.4090 0.3097 0.088 Uiso 0.701(13) 1 calc PR A 1
C32A C -0.1739(11) -0.4454(12) 0.2043(10) 0.072(4) Uani 0.701(13) 1 d PDU A 1
H32A H -0.2227 -0.5058 0.2141 0.086 Uiso 0.701(13) 1 calc PR A 1
H32B H -0.1927 -0.3892 0.2375 0.086 Uiso 0.701(13) 1 calc PR A 1
O8B O 0.0480(15) -0.4731(16) 0.2259(13) 0.058(6) Uiso 0.299(13) 1 d PDU A 2
C29B C 0.0203(16) -0.441(3) 0.1297(16) 0.066(8) Uiso 0.299(13) 1 d PDU A 2
H29C H 0.0550 -0.4792 0.0898 0.080 Uiso 0.299(13) 1 calc PR A 2
H29D H 0.0555 -0.3713 0.1333 0.080 Uiso 0.299(13) 1 calc PR A 2
C30B C -0.1026(10) -0.4520(9) 0.0809(8) 0.086(3) Uani 0.299(13) 1 d PDU A 2
H30C H -0.1341 -0.5174 0.0451 0.103 Uiso 0.299(13) 1 calc PR A 2
H30D H -0.1199 -0.4005 0.0359 0.103 Uiso 0.299(13) 1 calc PR A 2
C31B C -0.147(2) -0.439(4) 0.1668(17) 0.087(8) Uiso 0.299(13) 1 d PDU A 2
H31C H -0.1667 -0.3735 0.1722 0.105 Uiso 0.299(13) 1 calc PR A 2
H31D H -0.2153 -0.4896 0.1617 0.105 Uiso 0.299(13) 1 calc PR A 2
C32B C -0.0532(10) -0.4519(8) 0.2486(7) 0.073(3) Uani 0.299(13) 1 d PDU A 2
H32C H -0.0806 -0.5059 0.2839 0.088 Uiso 0.299(13) 1 calc PR A 2
H32D H -0.0310 -0.3912 0.2930 0.088 Uiso 0.299(13) 1 calc PR A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 S2 94.42(11) . .
O1 Er1 S1 90.18(11) . .
S2 Er1 S1 171.02(4) . .
O1 Er1 S3 177.91(11) . .
S2 Er1 S3 87.33(4) . .
S1 Er1 S3 87.93(4) . .
O1 Er1 S3 93.90(11) . 2_556
S2 Er1 S3 85.95(4) . 2_556
S1 Er1 S3 86.04(4) . 2_556
S3 Er1 S3 85.07(4) . 2_556
O1 Er1 I2 82.07(11) . .
S2 Er1 I2 93.48(3) . .
S1 Er1 I2 94.80(3) . .
S3 Er1 I2 98.98(3) . .
S3 Er1 I2 175.89(3) 2_556 .
O3 Er2 O2 83.42(16) . .
O3 Er2 S2 176.37(11) . 2_556
O2 Er2 S2 98.63(12) . 2_556
O3 Er2 S1 89.72(11) . .
O2 Er2 S1 93.67(12) . .
S2 Er2 S1 87.17(4) 2_556 .
O3 Er2 S3 89.74(11) . .
O2 Er2 S3 172.64(11) . .
S2 Er2 S3 88.35(4) 2_556 .
S1 Er2 S3 88.99(4) . .
O3 Er2 I3 87.24(11) . .
O2 Er2 I3 84.15(11) . .
S2 Er2 I3 95.93(3) 2_556 .
S1 Er2 I3 176.44(3) . .
S3 Er2 I3 92.84(3) . .
O4 Er3 O5 87.21(15) . .
O4 Er3 S2 89.91(11) . .
O5 Er3 S2 171.13(11) . .
O4 Er3 S1 176.94(11) . 2_556
O5 Er3 S1 95.53(11) . 2_556
S2 Er3 S1 87.18(4) . 2_556
O4 Er3 S3 90.83(11) . .
O5 Er3 S3 83.40(11) . .
S2 Er3 S3 88.26(4) . .
S1 Er3 S3 88.14(4) 2_556 .
O4 Er3 I1 82.51(11) . .
O5 Er3 I1 89.95(10) . .
S2 Er3 I1 97.99(3) . .
S1 Er3 I1 98.82(3) 2_556 .
S3 Er3 I1 170.82(3) . .
Er3 S1 Er2 92.47(4) 2_556 .
Er3 S1 Er1 94.52(4) 2_556 .
Er2 S1 Er1 92.17(5) . .
Er2 S2 Er3 93.15(5) 2_556 .
Er2 S2 Er1 94.62(5) 2_556 .
Er3 S2 Er1 93.21(5) . .
Er2 S3 Er3 177.45(6) . .
Er2 S3 Er1 90.50(4) . .
Er3 S3 Er1 90.74(4) . .
Er2 S3 Er1 90.93(4) . 2_556
Er3 S3 Er1 91.18(4) . 2_556
Er1 S3 Er1 94.93(4) . 2_556
C1 O1 C4 108.6(4) . .
C1 O1 Er1 122.9(3) . .
C4 O1 Er1 122.3(4) . .
C8 O2 C5 107.6(5) . .
C8 O2 Er2 121.2(5) . .
C5 O2 Er2 126.2(4) . .
C9 O3 C12 107.6(5) . .
C9 O3 Er2 127.4(3) . .
C12 O3 Er2 124.1(4) . .
C16 O4 C13 109.9(5) . .
C16 O4 Er3 126.0(4) . .
C13 O4 Er3 123.0(4) . .
C20 O5 C17 108.7(5) . .
C20 O5 Er3 123.5(4) . .
C17 O5 Er3 127.8(4) . .
O1 C1 C2 105.6(5) . .
C3 C2 C1 104.0(6) . .
C4 C3 C2 102.5(6) . .
O1 C4 C3 102.7(6) . .
O2 C5 C6 104.7(5) . .
C7 C6 C5 104.1(5) . .
C8 C7 C6 106.7(6) . .
O2 C8 C7 109.0(7) . .
O3 C9 C10 106.8(6) . .
C11 C10 C9 102.9(6) . .
C12 C11 C10 104.1(6) . .
O3 C12 C11 103.8(7) . .
O4 C13 C14 104.1(6) . .
C15 C14 C13 104.9(6) . .
C14 C15 C16 105.9(6) . .
O4 C16 C15 104.9(7) . .
O5 C17 C18 104.3(5) . .
C17 C18 C19 102.1(6) . .
C20 C19 C18 102.1(6) . .
O5 C20 C19 106.1(6) . .
C21 O6 C24 108.7(7) . .
O6 C21 C22 107.4(7) . .
C21 C22 C23 103.2(7) . .
C22 C23 C24 103.5(7) . .
O6 C24 C23 106.4(7) . .
C25 O7 C28 110.7(8) . .
O7 C25 C26 105.0(8) . .
C27 C26 C25 101.9(8) . .
C28 C27 C26 100.3(8) . .
O7 C28 C27 107.9(8) . .
C29A O8A C32A 102.0(10) . .
O8A C29A C30A 106.6(10) . .
C29A C30A C31A 101.9(9) . .
C32A C31A C30A 98.8(9) . .
O8A C32A C31A 112.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.329(4) .
Er1 S2 2.6671(15) .
Er1 S1 2.6777(15) .
Er1 S3 2.7292(15) .
Er1 S3 2.7793(14) 2_556
Er1 I2 3.0027(5) .
Er2 O3 2.327(4) .
Er2 O2 2.335(4) .
Er2 S2 2.6383(15) 2_556
Er2 S1 2.6656(15) .
Er2 S3 2.6907(14) .
Er2 I3 3.0237(5) .
Er3 O4 2.338(4) .
Er3 O5 2.368(4) .
Er3 S2 2.6505(15) .
Er3 S1 2.6530(14) 2_556
Er3 S3 2.7006(14) .
Er3 I1 2.9836(5) .
S1 Er3 2.6530(14) 2_556
S2 Er2 2.6383(14) 2_556
S3 Er1 2.7793(14) 2_556
O1 C1 1.462(7) .
O1 C4 1.466(8) .
O2 C8 1.435(9) .
O2 C5 1.453(7) .
O3 C9 1.455(7) .
O3 C12 1.461(8) .
O4 C16 1.442(8) .
O4 C13 1.495(8) .
O5 C20 1.453(7) .
O5 C17 1.475(7) .
C1 C2 1.537(9) .
C2 C3 1.514(11) .
C3 C4 1.512(10) .
C5 C6 1.516(9) .
C6 C7 1.502(10) .
C7 C8 1.450(11) .
C9 C10 1.511(9) .
C10 C11 1.487(12) .
C11 C12 1.479(11) .
C13 C14 1.505(10) .
C14 C15 1.459(12) .
C15 C16 1.535(11) .
C17 C18 1.507(9) .
C18 C19 1.519(11) .
C19 C20 1.512(10) .
O6 C21 1.378(10) .
O6 C24 1.420(11) .
C21 C22 1.473(12) .
C22 C23 1.507(12) .
C23 C24 1.539(12) .
O7 C25 1.400(12) .
O7 C28 1.403(11) .
C25 C26 1.534(14) .
C26 C27 1.524(13) .
C27 C28 1.513(13) .
O8A C29A 1.378(12) .
O8A C32A 1.452(13) .
C29A C30A 1.476(14) .
C30A C31A 1.511(19) .
C31A C32A 1.467(14) .
O8B C29B 1.434(17) .
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
O3 Er2 S1 Er3 179.47(11) . 2_556
O2 Er2 S1 Er3 -97.14(12) . 2_556
S2 Er2 S1 Er3 1.33(4) 2_556 2_556
S3 Er2 S1 Er3 89.73(4) . 2_556
I3 Er2 S1 Er3 -149.3(5) . 2_556
O3 Er2 S1 Er1 84.85(11) . .
O2 Er2 S1 Er1 168.24(12) . .
S2 Er2 S1 Er1 -93.28(5) 2_556 .
S3 Er2 S1 Er1 -4.89(4) . .
I3 Er2 S1 Er1 116.1(5) . .
O1 Er1 S1 Er3 91.27(11) . 2_556
S2 Er1 S1 Er3 -29.6(3) . 2_556
S3 Er1 S1 Er3 -87.83(4) . 2_556
S3 Er1 S1 Er3 -2.63(4) 2_556 2_556
I2 Er1 S1 Er3 173.33(3) . 2_556
O1 Er1 S1 Er2 -176.08(11) . .
S2 Er1 S1 Er2 63.0(3) . .
S3 Er1 S1 Er2 4.82(4) . .
S3 Er1 S1 Er2 90.02(4) 2_556 .
I2 Er1 S1 Er2 -94.02(3) . .
O4 Er3 S2 Er2 179.60(11) . 2_556
O5 Er3 S2 Er2 -109.4(7) . 2_556
S1 Er3 S2 Er2 -1.34(4) 2_556 2_556
S3 Er3 S2 Er2 -89.57(5) . 2_556
I1 Er3 S2 Er2 97.18(3) . 2_556
O4 Er3 S2 Er1 -85.59(11) . .
O5 Er3 S2 Er1 -14.6(7) . .
S1 Er3 S2 Er1 93.47(5) 2_556 .
S3 Er3 S2 Er1 5.24(4) . .
I1 Er3 S2 Er1 -168.01(3) . .
O1 Er1 S2 Er2 -90.62(11) . 2_556
S1 Er1 S2 Er2 30.0(3) . 2_556
S3 Er1 S2 Er2 88.23(5) . 2_556
S3 Er1 S2 Er2 2.99(4) 2_556 2_556
I2 Er1 S2 Er2 -172.93(3) . 2_556
O1 Er1 S2 Er3 175.96(11) . .
S1 Er1 S2 Er3 -63.4(3) . .
S3 Er1 S2 Er3 -5.19(4) . .
S3 Er1 S2 Er3 -90.43(4) 2_556 .
I2 Er1 S2 Er3 93.65(3) . .
O3 Er2 S3 Er3 34.2(14) . .
O2 Er2 S3 Er3 12.6(19) . .
S2 Er2 S3 Er3 -148.9(14) 2_556 .
S1 Er2 S3 Er3 123.9(14) . .
I3 Er2 S3 Er3 -53.1(14) . .
O3 Er2 S3 Er1 -84.93(11) . .
O2 Er2 S3 Er1 -106.5(9) . .
S2 Er2 S3 Er1 91.99(4) 2_556 .
S1 Er2 S3 Er1 4.79(4) . .
I3 Er2 S3 Er1 -172.15(3) . .
O3 Er2 S3 Er1 -179.87(11) . 2_556
O2 Er2 S3 Er1 158.6(9) . 2_556
S2 Er2 S3 Er1 -2.95(4) 2_556 2_556
S1 Er2 S3 Er1 -90.15(4) . 2_556
I3 Er2 S3 Er1 92.91(3) . 2_556
O4 Er3 S3 Er2 -34.3(14) . .
O5 Er3 S3 Er2 52.8(14) . .
S2 Er3 S3 Er2 -124.2(14) . .
S1 Er3 S3 Er2 148.6(14) 2_556 .
I1 Er3 S3 Er2 9.0(16) . .
O4 Er3 S3 Er1 84.77(11) . .
O5 Er3 S3 Er1 171.86(11) . .
S2 Er3 S3 Er1 -5.11(4) . .
S1 Er3 S3 Er1 -92.35(4) 2_556 .
I1 Er3 S3 Er1 128.06(19) . .
O4 Er3 S3 Er1 179.71(11) . 2_556
O5 Er3 S3 Er1 -93.19(11) . 2_556
S2 Er3 S3 Er1 89.83(4) . 2_556
S1 Er3 S3 Er1 2.60(4) 2_556 2_556
I1 Er3 S3 Er1 -136.99(18) . 2_556
O1 Er1 S3 Er2 -30(3) . .
S2 Er1 S3 Er2 -177.14(4) . .
S1 Er1 S3 Er2 -4.77(4) . .
S3 Er1 S3 Er2 -90.98(4) 2_556 .
I2 Er1 S3 Er2 89.76(3) . .
O1 Er1 S3 Er3 152(3) . .
S2 Er1 S3 Er3 5.09(4) . .
S1 Er1 S3 Er3 177.45(4) . .
S3 Er1 S3 Er3 91.25(4) 2_556 .
I2 Er1 S3 Er3 -88.02(3) . .
O1 Er1 S3 Er1 61(3) . 2_556
S2 Er1 S3 Er1 -86.16(4) . 2_556
S1 Er1 S3 Er1 86.20(4) . 2_556
S3 Er1 S3 Er1 0.0 2_556 2_556
I2 Er1 S3 Er1 -179.27(3) . 2_556
S2 Er1 O1 C1 -167.9(4) . .
S1 Er1 O1 C1 19.8(4) . .
S3 Er1 O1 C1 45(3) . .
S3 Er1 O1 C1 105.9(4) 2_556 .
I2 Er1 O1 C1 -75.0(4) . .
S2 Er1 O1 C4 -18.7(4) . .
S1 Er1 O1 C4 169.1(4) . .
S3 Er1 O1 C4 -165(3) . .
S3 Er1 O1 C4 -104.9(4) 2_556 .
I2 Er1 O1 C4 74.2(4) . .
O3 Er2 O2 C8 175.2(7) . .
S2 Er2 O2 C8 -1.8(7) 2_556 .
S1 Er2 O2 C8 85.9(7) . .
S3 Er2 O2 C8 -163.2(9) . .
I3 Er2 O2 C8 -97.0(7) . .
O3 Er2 O2 C5 -33.0(5) . .
S2 Er2 O2 C5 150.0(5) 2_556 .
S1 Er2 O2 C5 -122.3(5) . .
S3 Er2 O2 C5 -11.3(13) . .
I3 Er2 O2 C5 54.9(5) . .
O2 Er2 O3 C9 -57.9(5) . .
S2 Er2 O3 C9 66.7(19) 2_556 .
S1 Er2 O3 C9 35.8(5) . .
S3 Er2 O3 C9 124.8(5) . .
I3 Er2 O3 C9 -142.4(5) . .
O2 Er2 O3 C12 133.8(5) . .
S2 Er2 O3 C12 -101.6(17) 2_556 .
S1 Er2 O3 C12 -132.5(5) . .
S3 Er2 O3 C12 -43.5(5) . .
I3 Er2 O3 C12 49.3(5) . .
O5 Er3 O4 C16 -16.0(5) . .
S2 Er3 O4 C16 155.6(5) . .
S1 Er3 O4 C16 138(2) 2_556 .
S3 Er3 O4 C16 67.3(5) . .
I1 Er3 O4 C16 -106.4(5) . .
O5 Er3 O4 C13 150.5(5) . .
S2 Er3 O4 C13 -37.9(5) . .
S1 Er3 O4 C13 -56(2) 2_556 .
S3 Er3 O4 C13 -126.2(5) . .
I1 Er3 O4 C13 60.2(4) . .
O4 Er3 O5 C20 -103.4(5) . .
S2 Er3 O5 C20 -174.6(6) . .
S1 Er3 O5 C20 78.0(4) 2_556 .
S3 Er3 O5 C20 165.4(4) . .
I1 Er3 O5 C20 -20.9(4) . .
O4 Er3 O5 C17 77.5(5) . .
S2 Er3 O5 C17 6.3(10) . .
S1 Er3 O5 C17 -101.1(5) 2_556 .
S3 Er3 O5 C17 -13.7(5) . .
I1 Er3 O5 C17 160.0(5) . .
C4 O1 C1 C2 10.7(7) . .
Er1 O1 C1 C2 163.5(4) . .
O1 C1 C2 C3 15.2(8) . .
C1 C2 C3 C4 -34.3(8) . .
C1 O1 C4 C3 -32.3(7) . .
Er1 O1 C4 C3 174.7(4) . .
C2 C3 C4 O1 40.8(7) . .
C8 O2 C5 C6 27.2(8) . .
Er2 O2 C5 C6 -127.7(5) . .
O2 C5 C6 C7 -27.1(7) . .
C5 C6 C7 C8 17.4(10) . .
C5 O2 C8 C7 -16.7(11) . .
Er2 O2 C8 C7 139.8(7) . .
C6 C7 C8 O2 -1.1(12) . .
C12 O3 C9 C10 -4.6(8) . .
Er2 O3 C9 C10 -174.5(5) . .
O3 C9 C10 C11 -18.9(9) . .
C9 C10 C11 C12 35.0(9) . .
C9 O3 C12 C11 26.5(8) . .
Er2 O3 C12 C11 -163.2(5) . .
C10 C11 C12 O3 -38.4(9) . .
C16 O4 C13 C14 -16.5(8) . .
Er3 O4 C13 C14 175.1(4) . .
O4 C13 C14 C15 29.8(8) . .
C13 C14 C15 C16 -31.9(9) . .
C13 O4 C16 C15 -2.7(8) . .
Er3 O4 C16 C15 165.4(5) . .
C14 C15 C16 O4 21.6(9) . .
C20 O5 C17 C18 18.0(7) . .
Er3 O5 C17 C18 -162.8(4) . .
O5 C17 C18 C19 -36.1(7) . .
C17 C18 C19 C20 40.3(7) . .
C17 O5 C20 C19 7.6(7) . .
Er3 O5 C20 C19 -171.6(4) . .
C18 C19 C20 O5 -29.9(7) . .
C24 O6 C21 C22 31.3(10) . .
O6 C21 C22 C23 -33.1(9) . .
C21 C22 C23 C24 21.9(9) . .
C21 O6 C24 C23 -16.1(11) . .
C22 C23 C24 O6 -4.7(11) . .
C28 O7 C25 C26 15.8(11) . .
O7 C25 C26 C27 -33.1(10) . .
C25 C26 C27 C28 36.2(9) . .
C25 O7 C28 C27 8.4(11) . .
C26 C27 C28 O7 -28.6(10) . .
C32A O8A C29A C30A -34.1(13) . .
O8A C29A C30A C31A 44.5(14) . .
C29A C30A C31A C32A -33.3(14) . .
C29A O8A C32A C31A 11.5(15) . .
C30A C31A C32A O8A 14.6(15) . .
