#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:46:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028349.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_7028349
loop_
_publ_author_name
'Hou, Yin-Ling'
'Cheng, Rui-Rui'
'Xiong, Gang'
'Cui, Jian-Zhong'
'Zhao, Bin'
_publ_section_title
;
 Structures, luminescent and magnetic properties of a series of
 (3,6)-connected lanthanide-organic frameworks.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1814
_journal_page_last               1820
_journal_paper_doi               10.1039/c3dt52305e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C30 H23 Er O17 S2'
_chemical_formula_weight         886.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.552(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.318(2)
_cell_length_b                   14.0046(15)
_cell_length_c                   9.8371(10)
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      29.1305
_cell_measurement_theta_min      2.9031
_cell_volume                     3202.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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      124(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '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  0.1087
_diffrn_reflns_av_sigmaI/netI    0.2007
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13502
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.757
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    Constrained
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                2976
_reflns_number_total             5646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52305e.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7028349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2066(5) 0.5447(9) 0.8340(13) 0.024(2) Uani 1 1 d U
C2 C 0.1889(5) 0.4447(9) 0.8273(14) 0.026(2) Uani 1 1 d U
C3 C 0.1404(5) 0.4158(9) 0.8889(13) 0.029(2) Uani 1 1 d U
H3 H 0.1235 0.4557 0.9498 0.035 Uiso 1 1 calc R
C4 C 0.1170(5) 0.3242(9) 0.8576(13) 0.028(2) Uani 1 1 d U
H4 H 0.0816 0.3068 0.8876 0.034 Uiso 1 1 calc R
C5 C 0.1466(5) 0.2619(10) 0.7837(13) 0.030(2) Uani 1 1 d U
C6 C 0.1969(5) 0.2905(10) 0.7316(14) 0.030(2) Uani 1 1 d U
C7 C 0.2179(5) 0.3797(9) 0.7518(13) 0.026(2) Uani 1 1 d U
H7 H 0.2518 0.3975 0.7150 0.031 Uiso 1 1 calc R
C8 C 0.2637(5) 0.2613(11) 0.5592(14) 0.052(4) Uani 1 1 d U
H8A H 0.2679 0.2195 0.4834 0.078 Uiso 1 1 calc R
H8B H 0.2991 0.2636 0.6158 0.078 Uiso 1 1 calc R
H8C H 0.2541 0.3243 0.5262 0.078 Uiso 1 1 calc R
C9 C 0.0382(5) 0.1150(9) 0.8819(13) 0.0215(19) Uani 1 1 d U
C10 C 0.0284(5) 0.1275(9) 1.0142(13) 0.024(2) Uani 1 1 d U
H10 H 0.0580 0.1219 1.0829 0.028 Uiso 1 1 calc R
C11 C -0.0282(5) 0.1495(9) 1.0446(12) 0.020(2) Uani 1 1 d U
H11 H -0.0363 0.1596 1.1346 0.024 Uiso 1 1 calc R
C12 C -0.0708(5) 0.1559(9) 0.9429(12) 0.020(2) Uani 1 1 d U
C13 C -0.0588(5) 0.1383(9) 0.8092(13) 0.025(2) Uani 1 1 d U
H13 H -0.0887 0.1382 0.7409 0.030 Uiso 1 1 calc R
C14 C -0.0026(5) 0.1208(9) 0.7753(13) 0.023(2) Uani 1 1 d U
H14 H 0.0063 0.1136 0.6854 0.028 Uiso 1 1 calc R
C15 C -0.1324(5) 0.1824(9) 0.9721(13) 0.018(2) Uani 1 1 d U
C16 C 0.2890(5) 0.9573(9) 0.9356(13) 0.019(2) Uani 1 1 d U
C17 C 0.3206(5) 1.0117(9) 0.8355(13) 0.019(2) Uani 1 1 d U
C18 C 0.3014(5) 0.9994(9) 0.7020(13) 0.0214(18) Uani 1 1 d U
H18 H 0.2704 0.9591 0.6792 0.026 Uiso 1 1 calc R
C19 C 0.3278(5) 1.0467(8) 0.6000(13) 0.0196(18) Uani 1 1 d U
H19 H 0.3135 1.0411 0.5095 0.023 Uiso 1 1 calc R
C20 C 0.3744(5) 1.1007(9) 0.6337(13) 0.022(2) Uani 1 1 d U
C21 C 0.3964(5) 1.1129(9) 0.7693(12) 0.024(2) Uani 1 1 d U
H21 H 0.4287 1.1509 0.7901 0.029 Uiso 1 1 calc R
C22 C 0.3691(5) 1.0671(8) 0.8731(13) 0.021(2) Uani 1 1 d U
H22 H 0.3829 1.0733 0.9640 0.025 Uiso 1 1 calc R
C23 C 0.3162(5) 0.7917(9) 0.5924(12) 0.0161(18) Uani 1 1 d U
C24 C 0.3768(5) 0.8200(9) 0.5761(12) 0.0166(18) Uani 1 1 d U
C25 C 0.3935(5) 0.8502(8) 0.4507(12) 0.0196(19) Uani 1 1 d U
H25 H 0.3663 0.8524 0.3763 0.024 Uiso 1 1 calc R
C26 C 0.4495(5) 0.8769(9) 0.4340(12) 0.0190(19) Uani 1 1 d U
C27 C 0.4888(5) 0.8717(9) 0.5443(13) 0.019(2) Uani 1 1 d U
C28 C 0.4749(5) 0.8435(8) 0.6708(13) 0.022(2) Uani 1 1 d U
H28 H 0.5025 0.8413 0.7443 0.026 Uiso 1 1 calc R
C29 C 0.4176(5) 0.8180(8) 0.6860(12) 0.0175(18) Uani 1 1 d U
H29 H 0.4069 0.7994 0.7711 0.021 Uiso 1 1 calc R
C30 C 0.4286(5) 0.9370(10) 0.2080(13) 0.034(3) Uani 1 1 d U
H30A H 0.4478 0.9565 0.1298 0.052 Uiso 1 1 calc R
H30B H 0.4065 0.9893 0.2390 0.052 Uiso 1 1 calc R
H30C H 0.4035 0.8843 0.1838 0.052 Uiso 1 1 calc R
O1 O 0.2814(3) 0.7043(6) 0.9903(7) 0.0132(19) Uani 1 1 d U
O2 O 0.2558(3) 0.8936(6) 0.9138(8) 0.023(2) Uani 1 1 d U
O3 O 0.3038(3) 0.7639(6) 0.7080(7) 0.019(2) Uani 1 1 d U
O4 O 0.1844(3) 0.8742(6) 0.6747(8) 0.025(2) Uani 1 1 d .
H4A H 0.1734 0.8535 0.5957 0.038 Uiso 1 1 d R
H4B H 0.1559 0.8987 0.7111 0.038 Uiso 1 1 d R
O5 O 0.2490(3) 0.5739(6) 0.7727(8) 0.019(2) Uani 1 1 d .
O6 O 0.1788(3) 0.6050(5) 0.9002(8) 0.016(2) Uani 1 1 d .
O7 O 0.2171(4) 0.2253(7) 0.6399(10) 0.051(3) Uani 1 1 d .
O8 O 0.1219(3) 0.1738(6) 0.7367(9) 0.031(2) Uani 1 1 d .
O9 O 0.1509(3) 0.0977(7) 0.9545(9) 0.033(2) Uani 1 1 d U
O10 O 0.1067(4) 0.0100(6) 0.7513(10) 0.046(3) Uani 1 1 d .
O11 O -0.1696(3) 0.1854(6) 0.8700(8) 0.021(2) Uani 1 1 d .
O12 O -0.1416(3) 0.2018(6) 1.0907(8) 0.019(2) Uani 1 1 d .
O13 O 0.3029(3) 0.9888(6) 1.0659(8) 0.028(2) Uani 1 1 d .
H13A H 0.2780 0.9720 1.1152 0.042 Uiso 1 1 calc R
O14 O 0.4704(3) 0.9085(7) 0.3144(9) 0.035(3) Uani 1 1 d .
O15 O 0.5456(3) 0.9070(6) 0.5311(8) 0.026(2) Uani 1 1 d .
O16 O 0.6328(3) 0.8292(7) 0.6113(9) 0.038(3) Uani 1 1 d .
O17 O 0.5671(3) 0.7478(6) 0.4418(8) 0.025(2) Uani 1 1 d .
S1 S 0.10919(14) 0.0921(3) 0.8380(4) 0.0279(9) Uani 1 1 d .
S2 S 0.59328(14) 0.8334(3) 0.4951(4) 0.0279(9) Uani 1 1 d .
Er1 Er 0.22137(2) 0.74532(4) 0.81085(5) 0.01239(17) Uani 1 1 d .
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'
Er Er -0.2586 4.9576 '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'
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
O5 C1 O6 118.5(11) . .
O5 C1 C2 121.1(11) . .
O6 C1 C2 120.4(10) . .
O5 C1 Er1 62.5(6) . .
O6 C1 Er1 57.0(6) . .
C2 C1 Er1 168.6(11) . .
C7 C2 C3 119.5(12) . .
C7 C2 C1 120.5(10) . .
C3 C2 C1 119.9(11) . .
C2 C3 C4 118.9(11) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 119.6(11) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 119.8(13) . .
C4 C5 O8 121.4(10) . .
C6 C5 O8 117.8(11) . .
C7 C6 C5 121.5(12) . .
C7 C6 O7 124.5(10) . .
C5 C6 O7 113.1(12) . .
C6 C7 C2 120.1(11) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
O7 C8 H8A 109.5 . .
O7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 124.9(11) . .
C10 C9 S1 119.4(10) . .
C14 C9 S1 115.6(9) . .
C9 C10 C11 117.8(12) . .
C9 C10 H10 121.1 . .
C11 C10 H10 121.1 . .
C12 C11 C10 120.0(11) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 119.8(10) . .
C11 C12 C15 121.3(10) . .
C13 C12 C15 118.9(11) . .
C12 C13 C14 121.3(12) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C9 C14 C13 115.9(11) . .
C9 C14 H14 122.0 . .
C13 C14 H14 122.0 . .
O12 C15 O11 125.6(10) . .
O12 C15 C12 117.8(11) . .
O11 C15 C12 116.6(10) . .
O2 C16 O13 120.9(11) . .
O2 C16 C17 128.0(12) . .
O13 C16 C17 111.1(11) . .
C18 C17 C22 121.4(11) . .
C18 C17 C16 115.5(12) . .
C22 C17 C16 122.9(12) . .
C17 C18 C19 120.3(12) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 119.2(12) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C19 C20 C21 122.1(11) . .
C19 C20 S2 119.7(10) . 3_676
C21 C20 S2 118.0(10) . 3_676
C22 C21 C20 118.9(12) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C17 C22 C21 117.9(12) . .
C17 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
O1 C23 O3 124.2(10) 4_575 .
O1 C23 C24 117.8(10) 4_575 .
O3 C23 C24 117.9(11) . .
C29 C24 C25 118.6(10) . .
C29 C24 C23 120.7(10) . .
C25 C24 C23 120.7(11) . .
C26 C25 C24 121.4(12) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C27 C26 O14 115.7(10) . .
C27 C26 C25 118.2(11) . .
O14 C26 C25 126.1(12) . .
C26 C27 C28 123.0(11) . .
C26 C27 O15 118.5(10) . .
C28 C27 O15 118.2(11) . .
C27 C28 C29 117.9(12) . .
C27 C28 H28 121.1 . .
C29 C28 H28 121.1 . .
C24 C29 C28 120.9(11) . .
C24 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
O14 C30 H30A 109.5 . .
O14 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O14 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C23 O1 Er1 162.6(9) 4_576 .
C16 O2 Er1 155.4(7) . .
C23 O3 Er1 134.9(7) . .
Er1 O4 H4A 109.0 . .
Er1 O4 H4B 109.3 . .
H4A O4 H4B 109.5 . .
C1 O5 Er1 91.1(7) . .
C1 O6 Er1 96.5(7) . .
C6 O7 C8 115.0(10) . .
C5 O8 S1 121.3(8) . .
C15 O11 Er1 158.6(9) . 2_546
C15 O12 Er1 132.8(8) . 3_567
C16 O13 H13A 109.5 . .
C26 O14 C30 116.6(9) . .
C27 O15 S2 117.9(8) . .
O10 S1 O9 120.7(6) . .
O10 S1 O8 102.1(5) . .
O9 S1 O8 108.5(5) . .
O10 S1 C9 107.2(6) . .
O9 S1 C9 112.3(6) . .
O8 S1 C9 104.5(5) . .
O16 S2 O17 119.7(6) . .
O16 S2 O15 105.8(5) . .
O17 S2 O15 110.1(5) . .
O16 S2 C20 108.2(6) . 3_676
O17 S2 C20 111.5(5) . 3_676
O15 S2 C20 99.6(5) . 3_676
O11 Er1 O1 142.8(3) 2_556 .
O11 Er1 O3 96.5(3) 2_556 .
O1 Er1 O3 83.2(3) . .
O11 Er1 O12 93.0(3) 2_556 3_567
O1 Er1 O12 103.2(3) . 3_567
O3 Er1 O12 154.5(3) . 3_567
O11 Er1 O4 71.7(3) 2_556 .
O1 Er1 O4 144.9(3) . .
O3 Er1 O4 86.8(3) . .
O12 Er1 O4 73.8(3) 3_567 .
O11 Er1 O6 76.7(3) 2_556 .
O1 Er1 O6 75.6(3) . .
O3 Er1 O6 130.5(3) . .
O12 Er1 O6 74.7(3) 3_567 .
O4 Er1 O6 133.5(3) . .
O11 Er1 O2 142.8(3) 2_556 .
O1 Er1 O2 74.0(3) . .
O3 Er1 O2 79.8(3) . .
O12 Er1 O2 78.4(3) 3_567 .
O4 Er1 O2 71.1(3) . .
O6 Er1 O2 133.1(3) . .
O11 Er1 O5 69.6(3) 2_556 .
O1 Er1 O5 73.9(3) . .
O3 Er1 O5 78.8(3) . .
O12 Er1 O5 126.6(3) 3_567 .
O4 Er1 O5 136.7(3) . .
O6 Er1 O5 52.6(2) . .
O2 Er1 O5 143.1(3) . .
O11 Er1 C1 68.3(4) 2_556 .
O1 Er1 C1 75.8(3) . .
O3 Er1 C1 105.2(3) . .
O12 Er1 C1 100.2(3) 3_567 .
O4 Er1 C1 139.3(3) . .
O6 Er1 C1 26.4(2) . .
O2 Er1 C1 148.6(3) . .
O5 Er1 C1 26.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.266(12) .
C1 O6 1.274(13) .
C1 C2 1.460(16) .
C1 Er1 2.842(13) .
C2 C7 1.384(15) .
C2 C3 1.386(14) .
C3 C4 1.419(16) .
C3 H3 0.9300 .
C4 C5 1.358(15) .
C4 H4 0.9300 .
C5 C6 1.378(14) .
C5 O8 1.423(15) .
C6 C7 1.350(17) .
C6 O7 1.392(14) .
C7 H7 0.9300 .
C8 O7 1.483(12) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.350(14) .
C9 C14 1.361(17) .
C9 S1 1.773(10) .
C10 C11 1.410(13) .
C10 H10 0.9300 .
C11 C12 1.355(17) .
C11 H11 0.9300 .
C12 C13 1.388(14) .
C12 C15 1.534(14) .
C13 C14 1.399(13) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O12 1.233(12) .
C15 O11 1.274(14) .
C16 O2 1.189(13) .
C16 O13 1.370(14) .
C16 C17 1.486(15) .
C17 C18 1.365(16) .
C17 C22 1.397(16) .
C18 C19 1.387(14) .
C18 H18 0.9300 .
C19 C20 1.343(16) .
C19 H19 0.9300 .
C20 C21 1.401(17) .
C20 S2 1.782(11) 3_676
C21 C22 1.401(14) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O1 1.242(14) 4_575
C23 O3 1.258(12) .
C23 C24 1.488(14) .
C24 C29 1.381(17) .
C24 C25 1.388(14) .
C25 C26 1.382(14) .
C25 H25 0.9300 .
C26 C27 1.367(17) .
C26 O14 1.380(12) .
C27 C28 1.369(14) .
C27 O15 1.429(12) .
C28 C29 1.402(14) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O14 1.428(15) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
O1 C23 1.242(14) 4_576
O1 Er1 2.239(8) .
O2 Er1 2.419(8) .
O3 Er1 2.258(6) .
O4 Er1 2.369(8) .
O4 H4A 0.8499 .
O4 H4B 0.8504 .
O5 Er1 2.521(8) .
O6 Er1 2.400(7) .
O8 S1 1.562(9) .
O9 S1 1.445(9) .
O10 S1 1.430(10) .
O11 Er1 2.234(8) 2_546
O12 Er1 2.288(6) 3_567
O13 H13A 0.8200 .
O15 S2 1.577(8) .
O16 S2 1.411(10) .
O17 S2 1.426(9) .
S2 C20 1.782(12) 3_676
Er1 O11 2.234(8) 2_556
Er1 O12 2.288(6) 3_567
