#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:52:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179544 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/13/4501399.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_4501399
loop_
_publ_author_name
'Dai, Fangna'
'Sun, Di'
'Sun, Daofeng'
_publ_section_title
;
 Three 3D Lanthanide--Organic Frameworks Based on Novel Flexible
 Multicarboxylates: From ssa to rtl Topologies
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5670
_journal_paper_doi               10.1021/cg201210p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C30 H32 Er N O7 S2'
_chemical_formula_weight         749.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.7870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0068(4)
_cell_length_b                   22.9837(9)
_cell_length_c                   14.8035(6)
_cell_measurement_temperature    273(2)
_cell_volume                     3060.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15054
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_T_max  0.7586
_exptl_absorpt_correction_T_min  0.7586
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+4.3727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                4736
_reflns_number_total             5383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201210p_si_001.cif
_cod_data_source_block           p2
_cod_database_code               4501399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er1 Er 0.789837(17) 0.018398(8) 0.996045(10) 0.02765(7) Uani 1 1 d .
C1 C 1.0195(4) 0.04395(17) 0.8302(2) 0.0297(8) Uani 1 1 d .
C2 C 1.0301(4) 0.05623(15) 0.7309(2) 0.0255(8) Uani 1 1 d .
C3 C 1.1366(4) 0.02549(17) 0.6853(3) 0.0338(9) Uani 1 1 d .
H3B H 1.2000 0.0004 0.7179 0.041 Uiso 1 1 calc R
C4 C 1.1508(5) 0.03106(18) 0.5940(3) 0.0408(10) Uani 1 1 d .
H4B H 1.2216 0.0095 0.5649 0.049 Uiso 1 1 calc R
C5 C 1.0594(5) 0.06883(19) 0.5462(3) 0.0438(11) Uani 1 1 d .
H5A H 1.0679 0.0727 0.4842 0.053 Uiso 1 1 calc R
C6 C 0.9540(5) 0.10133(17) 0.5895(3) 0.0360(9) Uani 1 1 d .
H6A H 0.8941 0.1273 0.5562 0.043 Uiso 1 1 calc R
C7 C 0.9366(4) 0.09570(15) 0.6823(2) 0.0269(8) Uani 1 1 d .
C8 C 0.7216(5) 0.18289(19) 0.6515(3) 0.0438(10) Uani 1 1 d .
H8A H 0.7969 0.2065 0.6244 0.053 Uiso 1 1 calc R
H8B H 0.6735 0.1590 0.6046 0.053 Uiso 1 1 calc R
C9 C 0.6088(5) 0.22135(17) 0.6945(3) 0.0386(10) Uani 1 1 d .
C10 C 0.6490(4) 0.27741(17) 0.7240(3) 0.0371(9) Uani 1 1 d .
C11 C 0.8080(5) 0.2980(2) 0.7202(4) 0.0583(13) Uani 1 1 d .
H11A H 0.8161 0.3369 0.7434 0.088 Uiso 1 1 calc R
H11B H 0.8370 0.2974 0.6586 0.088 Uiso 1 1 calc R
H11C H 0.8719 0.2727 0.7560 0.088 Uiso 1 1 calc R
C12 C 0.5423(4) 0.31390(17) 0.7594(3) 0.0354(9) Uani 1 1 d .
C13 C 0.5846(6) 0.37513(19) 0.7879(3) 0.0557(13) Uani 1 1 d .
H13A H 0.4997 0.3943 0.8110 0.083 Uiso 1 1 calc R
H13B H 0.6179 0.3962 0.7368 0.083 Uiso 1 1 calc R
H13C H 0.6630 0.3737 0.8342 0.083 Uiso 1 1 calc R
C14 C 0.3982(4) 0.29360(17) 0.7678(3) 0.0390(10) Uani 1 1 d .
C15 C 0.3576(5) 0.2375(2) 0.7389(4) 0.0535(13) Uani 1 1 d .
C16 C 0.1996(6) 0.2155(3) 0.7472(6) 0.106(3) Uani 1 1 d .
H16A H 0.1919 0.1765 0.7242 0.159 Uiso 1 1 calc R
H16B H 0.1319 0.2403 0.7131 0.159 Uiso 1 1 calc R
H16C H 0.1754 0.2158 0.8097 0.159 Uiso 1 1 calc R
C17 C 0.4645(5) 0.20101(19) 0.7029(4) 0.0526(13) Uani 1 1 d .
C18 C 0.4219(7) 0.1393(2) 0.6747(6) 0.098(3) Uani 1 1 d .
H18A H 0.5062 0.1202 0.6508 0.147 Uiso 1 1 calc R
H18B H 0.3422 0.1406 0.6293 0.147 Uiso 1 1 calc R
H18C H 0.3902 0.1182 0.7264 0.147 Uiso 1 1 calc R
C19 C 0.2845(5) 0.33156(19) 0.8114(3) 0.0451(11) Uani 1 1 d .
H19A H 0.3317 0.3548 0.8593 0.054 Uiso 1 1 calc R
H19B H 0.2083 0.3077 0.8370 0.054 Uiso 1 1 calc R
C20 C 0.0706(4) 0.41933(16) 0.7808(2) 0.0280(8) Uani 1 1 d .
C21 C -0.0146(4) 0.46241(16) 0.7344(2) 0.0259(8) Uani 1 1 d .
C22 C 0.0047(4) 0.47927(16) 0.6374(2) 0.0285(8) Uani 1 1 d .
C23 C -0.1209(4) 0.49288(17) 0.7810(3) 0.0323(9) Uani 1 1 d .
H23A H -0.1790 0.5206 0.7502 0.039 Uiso 1 1 calc R
C24 C -0.1421(5) 0.48301(18) 0.8708(3) 0.0408(10) Uani 1 1 d .
H24A H -0.2132 0.5041 0.9005 0.049 Uiso 1 1 calc R
C25 C -0.0573(5) 0.44175(19) 0.9166(3) 0.0418(10) Uani 1 1 d .
H25A H -0.0707 0.4349 0.9776 0.050 Uiso 1 1 calc R
C26 C 0.0476(5) 0.41058(18) 0.8720(3) 0.0380(9) Uani 1 1 d .
H26A H 0.1046 0.3829 0.9038 0.046 Uiso 1 1 calc R
C27 C 0.6352(8) 0.1441(3) 0.9839(4) 0.0768(18) Uani 1 1 d .
H27A H 0.5470 0.1232 0.9855 0.092 Uiso 1 1 calc R
C28 C 0.4835(11) 0.2298(4) 0.9837(6) 0.163(4) Uani 1 1 d U
H28A H 0.4073 0.2008 0.9865 0.244 Uiso 1 1 calc R
H28B H 0.4662 0.2529 0.9302 0.244 Uiso 1 1 calc R
H28C H 0.4817 0.2544 1.0361 0.244 Uiso 1 1 calc R
C29 C 0.7638(12) 0.2344(4) 0.9750(6) 0.140(3) Uani 1 1 d U
H29A H 0.8463 0.2080 0.9742 0.209 Uiso 1 1 calc R
H29B H 0.7762 0.2598 1.0263 0.209 Uiso 1 1 calc R
H29C H 0.7594 0.2571 0.9205 0.209 Uiso 1 1 calc R
C30 C 1.1105(6) 0.0968(2) 1.0465(3) 0.0542(12) Uani 1 1 d .
H30A H 1.0768 0.1347 1.0535 0.065 Uiso 1 1 calc R
N1 N 0.6275(9) 0.2017(3) 0.9810(4) 0.107(2) Uani 1 1 d .
O1 O 0.7508(4) 0.11736(14) 0.9846(2) 0.0558(9) Uani 1 1 d .
O2 O 1.0191(3) 0.05576(12) 1.04456(18) 0.0394(7) Uani 1 1 d .
O3 O 1.2458(4) 0.08792(16) 1.0393(3) 0.0706(11) Uani 1 1 d .
O4 O -0.0889(3) 0.51299(13) 0.60014(18) 0.0402(7) Uani 1 1 d .
O5 O 0.1161(3) 0.45984(13) 0.59980(17) 0.0375(6) Uani 1 1 d .
O6 O 1.1380(3) 0.03000(14) 0.87232(18) 0.0441(7) Uani 1 1 d .
O7 O 0.8933(3) 0.04685(13) 0.86211(17) 0.0366(6) Uani 1 1 d .
S1 S 0.80579(11) 0.13717(4) 0.74020(7) 0.0363(2) Uani 1 1 d .
S2 S 0.20311(12) 0.37834(5) 0.72301(7) 0.0389(2) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O4 Er1 O5 83.23(10) 2_546 4_666 y
O4 Er1 O1 83.86(12) 2_546 . y
O5 Er1 O1 74.24(11) 4_666 . y
O4 Er1 O6 133.76(10) 2_546 3_757 y
O5 Er1 O6 73.38(10) 4_666 3_757 y
O1 Er1 O6 124.92(12) . 3_757 y
O4 Er1 O2 153.27(10) 2_546 . y
O5 Er1 O2 109.71(10) 4_666 . y
O1 Er1 O2 77.74(12) . . y
O6 Er1 O2 72.97(10) 3_757 . y
O4 Er1 O7 79.61(10) 2_546 . y
O5 Er1 O7 145.29(10) 4_666 . y
O1 Er1 O7 74.10(10) . . y
O6 Er1 O7 138.32(9) 3_757 . y
O2 Er1 O7 76.82(9) . . y
O4 Er1 O2 110.47(9) 2_546 3_757 y
O5 Er1 O2 143.35(10) 4_666 3_757 y
O1 Er1 O2 138.95(10) . 3_757 y
O6 Er1 O2 73.00(9) 3_757 3_757 y
O2 Er1 O2 73.48(11) . 3_757 y
O7 Er1 O2 71.31(9) . 3_757 y
O4 Er1 O3 74.00(11) 2_546 3_757 y
O5 Er1 O3 105.43(12) 4_666 3_757 y
O1 Er1 O3 157.66(13) . 3_757 y
O6 Er1 O3 74.68(12) 3_757 3_757 y
O2 Er1 O3 121.80(11) . 3_757 y
O7 Er1 O3 98.51(12) . 3_757 y
O2 Er1 O3 51.26(10) 3_757 3_757 y
O4 Er1 C30 93.47(12) 2_546 3_757 ?
O5 Er1 C30 125.18(13) 4_666 3_757 ?
O1 Er1 C30 160.06(13) . 3_757 ?
O6 Er1 C30 70.33(13) 3_757 3_757 ?
O2 Er1 C30 97.25(12) . 3_757 ?
O7 Er1 C30 85.98(12) . 3_757 ?
O2 Er1 C30 25.75(11) 3_757 3_757 ?
O3 Er1 C30 25.61(12) 3_757 3_757 ?
O4 Er1 Er1 139.57(7) 2_546 3_757 ?
O5 Er1 Er1 136.27(7) 4_666 3_757 ?
O1 Er1 Er1 111.25(9) . 3_757 ?
O6 Er1 Er1 68.59(7) 3_757 3_757 ?
O2 Er1 Er1 38.49(7) . 3_757 ?
O7 Er1 Er1 69.85(6) . 3_757 ?
O2 Er1 Er1 34.99(6) 3_757 3_757 ?
O3 Er1 Er1 84.77(8) 3_757 3_757 ?
C30 Er1 Er1 59.39(10) 3_757 3_757 ?
O6 C1 O7 126.4(3) . . ?
O6 C1 C2 116.2(3) . . ?
O7 C1 C2 117.4(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 117.2(3) . . ?
C7 C2 C1 123.6(3) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3B 119.0 . . ?
C2 C3 H3B 119.0 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4B 120.5 . . ?
C3 C4 H4B 120.5 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C2 117.9(3) . . ?
C6 C7 S1 122.4(3) . . ?
C2 C7 S1 119.7(3) . . ?
C9 C8 S1 107.4(3) . . ?
C9 C8 H8A 110.2 . . ?
S1 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
S1 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C17 C9 C10 120.6(4) . . ?
C17 C9 C8 119.4(4) . . ?
C10 C9 C8 120.0(4) . . ?
C12 C10 C9 119.8(4) . . ?
C12 C10 C11 119.8(4) . . ?
C9 C10 C11 120.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C10 119.6(4) . . ?
C14 C12 C13 120.7(4) . . ?
C10 C12 C13 119.7(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 120.7(4) . . ?
C12 C14 C19 119.9(4) . . ?
C15 C14 C19 119.3(4) . . ?
C17 C15 C14 119.5(4) . . ?
C17 C15 C16 119.7(4) . . ?
C14 C15 C16 120.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C15 119.7(4) . . ?
C9 C17 C18 120.8(4) . . ?
C15 C17 C18 119.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 S2 107.0(3) . . ?
C14 C19 H19A 110.3 . . ?
S2 C19 H19A 110.3 . . ?
C14 C19 H19B 110.3 . . ?
S2 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
C26 C20 C21 118.1(3) . . ?
C26 C20 S2 121.8(3) . . ?
C21 C20 S2 120.1(3) . . ?
C23 C21 C20 118.8(3) . . ?
C23 C21 C22 117.1(3) . . ?
C20 C21 C22 124.0(3) . . ?
O5 C22 O4 124.1(3) . . ?
O5 C22 C21 117.6(3) . . ?
O4 C22 C21 118.2(3) . . ?
C24 C23 C21 121.8(4) . . ?
C24 C23 H23A 119.1 . . ?
C21 C23 H23A 119.1 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C20 121.8(4) . . ?
C25 C26 H26A 119.1 . . ?
C20 C26 H26A 119.1 . . ?
O1 C27 N1 123.5(7) . . ?
O1 C27 H27A 118.2 . . ?
N1 C27 H27A 118.2 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 O2 121.4(4) . . ?
O3 C30 Er1 60.9(3) . 3_757 ?
O2 C30 Er1 60.9(2) . 3_757 ?
O3 C30 H30A 119.3 . . ?
O2 C30 H30A 119.3 . . ?
Er1 C30 H30A 173.7 3_757 . ?
C27 N1 C29 118.5(7) . . ?
C27 N1 C28 119.3(8) . . ?
C29 N1 C28 122.2(7) . . ?
C27 O1 Er1 129.1(4) . . ?
C30 O2 Er1 149.5(3) . . ?
C30 O2 Er1 93.4(3) . 3_757 ?
Er1 O2 Er1 106.52(11) . 3_757 ?
C30 O3 Er1 93.5(3) . 3_757 ?
C22 O4 Er1 144.6(3) . 2_556 ?
C22 O5 Er1 143.5(3) . 4_565 ?
C1 O6 Er1 137.9(2) . 3_757 ?
C1 O7 Er1 135.6(2) . . ?
C7 S1 C8 103.04(18) . . ?
C20 S2 C19 102.97(19) . . ?
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 O4 2.251(3) 2_546 y
Er1 O5 2.301(3) 4_666 y
Er1 O1 2.306(3) . y
Er1 O6 2.309(3) 3_757 y
Er1 O2 2.318(3) . y
Er1 O7 2.325(2) . y
Er1 O2 2.516(3) 3_757 y
Er1 O3 2.516(4) 3_757 y
Er1 C30 2.875(5) 3_757 ?
Er1 Er1 3.8753(4) 3_757 ?
C1 O6 1.252(5) . ?
C1 O7 1.253(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.411(5) . ?
C3 C4 1.370(6) . ?
C3 H3B 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4B 0.9300 . ?
C5 C6 1.388(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.396(5) . ?
C6 H6A 0.9300 . ?
C7 S1 1.769(4) . ?
C8 C9 1.511(6) . ?
C8 S1 1.819(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C17 1.392(6) . ?
C9 C10 1.402(6) . ?
C10 C12 1.396(6) . ?
C10 C11 1.513(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.391(6) . ?
C12 C13 1.513(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.402(6) . ?
C14 C19 1.513(6) . ?
C15 C17 1.401(6) . ?
C15 C16 1.520(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.523(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 S2 1.820(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C26 1.391(5) . ?
C20 C21 1.410(5) . ?
C20 S2 1.772(4) . ?
C21 C23 1.395(5) . ?
C21 C22 1.506(5) . ?
C22 O5 1.253(5) . ?
C22 O4 1.253(5) . ?
C23 C24 1.371(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.376(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.380(6) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 O1 1.209(7) . ?
C27 N1 1.327(8) . ?
C27 H27A 0.9300 . ?
C28 N1 1.451(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N1 1.446(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.245(6) . ?
C30 O2 1.251(5) . ?
C30 Er1 2.875(5) 3_757 ?
C30 H30A 0.9300 . ?
O2 Er1 2.516(3) 3_757 ?
O3 Er1 2.516(4) 3_757 ?
O4 Er1 2.251(3) 2_556 ?
O5 Er1 2.301(3) 4_565 ?
O6 Er1 2.309(3) 3_757 ?
