#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501400.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_4501400
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 N O7 S2 Tm'
_chemical_formula_weight         751.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 119.318(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0246(18)
_cell_length_b                   23.061(4)
_cell_length_c                   16.967(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3078.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.063
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.6565
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0349
_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)+(0.0421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                4299
_reflns_number_total             5428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201210p_si_001.cif
_cod_data_source_block           p3
_cod_database_code               4501400
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
Tm1 Tm 1.20609(3) -0.018429(11) -0.003839(14) 0.02796(9) Uani 1 1 d .
C1 C 1.1889(6) 0.0435(2) 0.1696(3) 0.0282(12) Uani 1 1 d .
C2 C 1.2981(6) 0.0564(2) 0.2690(3) 0.0249(11) Uani 1 1 d .
C3 C 1.4497(7) 0.0252(2) 0.3142(4) 0.0346(13) Uani 1 1 d .
H3A H 1.4788 -0.0001 0.2813 0.042 Uiso 1 1 calc R
C4 C 1.5571(7) 0.0307(2) 0.4053(4) 0.0379(14) Uani 1 1 d .
H4A H 1.6564 0.0090 0.4344 0.045 Uiso 1 1 calc R
C5 C 1.5134(7) 0.0691(3) 0.4522(4) 0.0464(16) Uani 1 1 d .
H5A H 1.5856 0.0739 0.5139 0.056 Uiso 1 1 calc R
C6 C 1.3646(7) 0.1011(2) 0.4099(3) 0.0358(13) Uani 1 1 d .
H6A H 1.3378 0.1264 0.4437 0.043 Uiso 1 1 calc R
C7 C 1.2552(6) 0.0958(2) 0.3178(3) 0.0238(11) Uani 1 1 d .
C8 C 1.0707(7) 0.1832(3) 0.3482(4) 0.0416(15) Uani 1 1 d .
H8A H 1.0709 0.1595 0.3955 0.050 Uiso 1 1 calc R
H8B H 1.1729 0.2067 0.3746 0.050 Uiso 1 1 calc R
C9 C 0.9150(7) 0.2216(2) 0.3063(4) 0.0389(14) Uani 1 1 d .
C10 C 0.7608(8) 0.2016(3) 0.2973(5) 0.0491(17) Uani 1 1 d .
C11 C 0.7485(11) 0.1397(3) 0.3269(7) 0.098(3) Uani 1 1 d .
H11A H 0.6553 0.1198 0.2780 0.147 Uiso 1 1 calc R
H11B H 0.7301 0.1412 0.3780 0.147 Uiso 1 1 calc R
H11C H 0.8523 0.1193 0.3432 0.147 Uiso 1 1 calc R
C12 C 0.6198(8) 0.2376(3) 0.2617(5) 0.0512(17) Uani 1 1 d .
C13 C 0.4534(10) 0.2158(3) 0.2538(7) 0.099(3) Uani 1 1 d .
H13A H 0.4775 0.1884 0.3012 0.148 Uiso 1 1 calc R
H13B H 0.3869 0.1974 0.1962 0.148 Uiso 1 1 calc R
H13C H 0.3910 0.2479 0.2590 0.148 Uiso 1 1 calc R
C14 C 0.6296(7) 0.2933(2) 0.2323(4) 0.0374(14) Uani 1 1 d .
C15 C 0.4727(7) 0.3316(3) 0.1887(4) 0.0444(15) Uani 1 1 d .
H15A H 0.3706 0.3081 0.1628 0.053 Uiso 1 1 calc R
H15B H 0.4726 0.3548 0.1410 0.053 Uiso 1 1 calc R
C16 C 0.7826(7) 0.3139(2) 0.2405(4) 0.0332(13) Uani 1 1 d .
C17 C 0.7965(8) 0.3743(3) 0.2117(4) 0.0533(17) Uani 1 1 d .
H17A H 0.7015 0.3969 0.2046 0.080 Uiso 1 1 calc R
H17B H 0.7969 0.3728 0.1553 0.080 Uiso 1 1 calc R
H17C H 0.9002 0.3918 0.2569 0.080 Uiso 1 1 calc R
C18 C 0.9252(7) 0.2774(2) 0.2764(4) 0.0360(13) Uani 1 1 d .
C19 C 1.0870(7) 0.2982(3) 0.2796(5) 0.0523(17) Uani 1 1 d .
H19A H 1.1592 0.2656 0.2877 0.079 Uiso 1 1 calc R
H19B H 1.1448 0.3246 0.3292 0.079 Uiso 1 1 calc R
H19C H 1.0598 0.3175 0.2241 0.079 Uiso 1 1 calc R
C20 C 0.2896(6) 0.4189(2) 0.2197(3) 0.0244(11) Uani 1 1 d .
C21 C 0.1744(7) 0.4104(3) 0.1282(4) 0.0382(14) Uani 1 1 d .
H21A H 0.1984 0.3826 0.0963 0.046 Uiso 1 1 calc R
C22 C 0.0253(7) 0.4420(3) 0.0836(4) 0.0400(14) Uani 1 1 d .
H22A H -0.0491 0.4353 0.0226 0.048 Uiso 1 1 calc R
C23 C -0.0128(7) 0.4834(2) 0.1296(4) 0.0381(14) Uani 1 1 d .
H23A H -0.1129 0.5046 0.0999 0.046 Uiso 1 1 calc R
C24 C 0.0987(6) 0.4930(2) 0.2197(4) 0.0310(13) Uani 1 1 d .
H24 H 0.0721 0.5206 0.2507 0.037 Uiso 1 1 calc R
C25 C 0.2507(6) 0.4622(2) 0.2657(3) 0.0250(11) Uani 1 1 d .
C26 C 0.3673(6) 0.4796(2) 0.3628(3) 0.0279(12) Uani 1 1 d .
C27 C 1.0641(9) 0.0965(3) -0.0461(5) 0.0572(18) Uani 1 1 d .
H27A H 1.0233 0.1342 -0.0527 0.069 Uiso 1 1 calc R
C28 C 1.3481(10) -0.1434(4) -0.0165(5) 0.072(2) Uani 1 1 d .
H28A H 1.4375 -0.1224 -0.0149 0.086 Uiso 1 1 calc R
C29 C 1.2128(14) -0.2331(5) -0.0238(7) 0.139(4) Uani 1 1 d U
H29A H 1.1293 -0.2064 -0.0261 0.208 Uiso 1 1 calc R
H29B H 1.2520 -0.2572 0.0289 0.208 Uiso 1 1 calc R
H29C H 1.1631 -0.2570 -0.0769 0.208 Uiso 1 1 calc R
C30 C 1.5007(13) -0.2284(5) -0.0176(7) 0.149(4) Uani 1 1 d U
H30A H 1.5653 -0.1998 -0.0290 0.223 Uiso 1 1 calc R
H30B H 1.4632 -0.2579 -0.0632 0.223 Uiso 1 1 calc R
H30C H 1.5705 -0.2456 0.0407 0.223 Uiso 1 1 calc R
N1 N 1.3549(10) -0.2011(3) -0.0195(5) 0.091(2) Uani 1 1 d U
O1 O 1.2653(5) 0.02965(18) 0.1270(2) 0.0448(11) Uani 1 1 d .
O2 O 1.0303(4) 0.04687(17) 0.1377(2) 0.0354(9) Uani 1 1 d .
O3 O 0.5175(4) 0.46057(17) 0.4005(2) 0.0361(9) Uani 1 1 d .
O4 O 0.3117(5) 0.51281(17) 0.4009(2) 0.0394(10) Uani 1 1 d .
O5 O 1.2065(6) 0.0880(2) -0.0392(4) 0.0710(14) Uani 1 1 d U
O6 O 0.9743(5) 0.05532(18) -0.0445(2) 0.0416(10) Uani 1 1 d .
O7 O 1.2335(5) -0.1164(2) -0.0157(3) 0.0569(12) Uani 1 1 d .
S1 S 1.06551(17) 0.13710(6) 0.25964(10) 0.0358(3) Uani 1 1 d .
S2 S 0.48002(17) 0.37833(7) 0.27729(9) 0.0383(4) 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'
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'
Tm Tm -0.3139 5.2483 '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'
H H 0.0000 0.0000 '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 Tm1 O3 82.87(13) 4_665 2_745 y
O4 Tm1 O7 83.76(16) 4_665 . y
O3 Tm1 O7 74.63(14) 2_745 . y
O4 Tm1 O1 133.42(14) 4_665 . y
O3 Tm1 O1 73.26(13) 2_745 . y
O7 Tm1 O1 125.20(15) . . y
O4 Tm1 O6 153.68(14) 4_665 3_755 y
O3 Tm1 O6 110.04(13) 2_745 3_755 y
O7 Tm1 O6 78.11(15) . 3_755 y
O1 Tm1 O6 72.90(13) . 3_755 y
O4 Tm1 O2 79.80(13) 4_665 3_755 y
O3 Tm1 O2 145.40(14) 2_745 3_755 y
O7 Tm1 O2 73.90(14) . 3_755 y
O1 Tm1 O2 138.47(12) . 3_755 y
O6 Tm1 O2 76.95(12) 3_755 3_755 y
O4 Tm1 O6 110.64(13) 4_665 . y
O3 Tm1 O6 143.16(13) 2_745 . y
O7 Tm1 O6 138.86(14) . . y
O1 Tm1 O6 73.00(13) . . y
O6 Tm1 O6 73.20(15) 3_755 . y
O2 Tm1 O6 71.37(12) 3_755 . y
O4 Tm1 O5 73.88(15) 4_665 . y
O3 Tm1 O5 105.02(15) 2_745 . y
O7 Tm1 O5 157.43(17) . . y
O1 Tm1 O5 74.59(16) . . y
O6 Tm1 O5 121.64(15) 3_755 . y
O2 Tm1 O5 98.60(16) 3_755 . y
O6 Tm1 O5 51.41(13) . . y
O4 Tm1 C27 93.52(17) 4_665 . ?
O3 Tm1 C27 124.79(17) 2_745 . ?
O7 Tm1 C27 160.02(17) . . ?
O1 Tm1 C27 70.19(17) . . ?
O6 Tm1 C27 97.03(17) 3_755 . ?
O2 Tm1 C27 86.13(17) 3_755 . ?
O6 Tm1 C27 25.87(15) . . ?
O5 Tm1 C27 25.65(15) . . ?
O4 Tm1 Tm1 139.75(10) 4_665 3_755 ?
O3 Tm1 Tm1 136.34(9) 2_745 3_755 ?
O7 Tm1 Tm1 111.44(11) . 3_755 ?
O1 Tm1 Tm1 68.59(9) . 3_755 ?
O6 Tm1 Tm1 38.38(10) 3_755 3_755 ?
O2 Tm1 Tm1 70.01(8) 3_755 3_755 ?
O6 Tm1 Tm1 34.82(8) . 3_755 ?
O5 Tm1 Tm1 84.74(11) . 3_755 ?
C27 Tm1 Tm1 59.30(13) . 3_755 ?
O1 C1 O2 126.5(5) . . ?
O1 C1 C2 116.8(4) . . ?
O2 C1 C2 116.8(4) . . ?
C3 C2 C7 119.2(5) . . ?
C3 C2 C1 116.2(5) . . ?
C7 C2 C1 124.6(4) . . ?
C4 C3 C2 122.3(5) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C2 118.2(4) . . ?
C6 C7 S1 122.6(4) . . ?
C2 C7 S1 119.3(4) . . ?
C9 C8 S1 108.2(4) . . ?
C9 C8 H8A 110.1 . . ?
S1 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
S1 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C18 C9 C10 120.0(5) . . ?
C18 C9 C8 119.8(5) . . ?
C10 C9 C8 120.2(5) . . ?
C12 C10 C9 120.0(6) . . ?
C12 C10 C11 120.1(6) . . ?
C9 C10 C11 119.8(6) . . ?
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 . . ?
C10 C12 C14 120.1(5) . . ?
C10 C12 C13 119.6(6) . . ?
C14 C12 C13 120.3(6) . . ?
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 C16 120.5(5) . . ?
C12 C14 C15 120.1(5) . . ?
C16 C14 C15 119.3(5) . . ?
C14 C15 S2 107.1(4) . . ?
C14 C15 H15A 110.3 . . ?
S2 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
S2 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C14 C16 C18 119.3(5) . . ?
C14 C16 C17 121.2(5) . . ?
C18 C16 C17 119.6(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 C16 120.0(5) . . ?
C9 C18 C19 120.7(5) . . ?
C16 C18 C19 119.3(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.5(5) . . ?
C21 C20 S2 122.2(4) . . ?
C25 C20 S2 120.3(4) . . ?
C22 C21 C20 122.0(5) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 119.5(5) . . ?
C24 C25 C26 116.4(5) . . ?
C20 C25 C26 124.1(4) . . ?
O4 C26 O3 123.5(5) . . ?
O4 C26 C25 118.9(4) . . ?
O3 C26 C25 117.6(4) . . ?
O5 C27 O6 121.6(6) . . ?
O5 C27 Tm1 61.3(4) . . ?
O6 C27 Tm1 60.8(3) . . ?
O5 C27 H27A 119.2 . . ?
O6 C27 H27A 119.2 . . ?
Tm1 C27 H27A 173.4 . . ?
O7 C28 N1 124.6(9) . . ?
O7 C28 H28A 117.7 . . ?
N1 C28 H28A 117.7 . . ?
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 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 N1 C30 119.5(9) . . ?
C28 N1 C29 116.9(8) . . ?
C30 N1 C29 123.6(9) . . ?
C1 O1 Tm1 138.0(3) . . ?
C1 O2 Tm1 135.1(3) . 3_755 ?
C26 O3 Tm1 144.3(4) . 2_755 ?
C26 O4 Tm1 145.5(4) . 4_466 ?
C27 O5 Tm1 93.1(4) . . ?
C27 O6 Tm1 149.1(4) . 3_755 ?
C27 O6 Tm1 93.3(4) . . ?
Tm1 O6 Tm1 106.80(15) 3_755 . ?
C28 O7 Tm1 129.5(5) . . ?
C7 S1 C8 103.1(2) . . ?
C20 S2 C15 102.9(2) . . ?
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
Tm1 O4 2.246(4) 4_665 y
Tm1 O3 2.291(3) 2_745 y
Tm1 O7 2.292(5) . y
Tm1 O1 2.298(4) . y
Tm1 O6 2.314(4) 3_755 y
Tm1 O2 2.323(3) 3_755 y
Tm1 O6 2.516(4) . y
Tm1 O5 2.527(5) . y
Tm1 C27 2.878(7) . ?
Tm1 Tm1 3.8795(8) 3_755 ?
C1 O1 1.260(6) . ?
C1 O2 1.260(6) . ?
C1 C2 1.509(7) . ?
C2 C3 1.396(7) . ?
C2 C7 1.404(7) . ?
C3 C4 1.369(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.387(7) . ?
C6 H6A 0.9300 . ?
C7 S1 1.777(5) . ?
C8 C9 1.513(7) . ?
C8 S1 1.822(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C18 1.401(8) . ?
C9 C10 1.402(8) . ?
C10 C12 1.386(8) . ?
C10 C11 1.536(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.397(8) . ?
C12 C13 1.526(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.401(7) . ?
C14 C15 1.519(7) . ?
C15 S2 1.824(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.403(7) . ?
C16 C17 1.501(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.512(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.395(7) . ?
C20 C25 1.415(7) . ?
C20 S2 1.771(5) . ?
C21 C22 1.385(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.376(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.395(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.511(7) . ?
C26 O4 1.255(6) . ?
C26 O3 1.261(6) . ?
C27 O5 1.248(7) . ?
C27 O6 1.258(7) . ?
C27 H27A 0.9300 . ?
C28 O7 1.213(8) . ?
C28 N1 1.335(9) . ?
C28 H28A 0.9300 . ?
C29 N1 1.450(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N1 1.444(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O2 Tm1 2.323(3) 3_755 ?
O3 Tm1 2.291(3) 2_755 ?
O4 Tm1 2.246(4) 4_466 ?
O6 Tm1 2.314(4) 3_755 ?
