#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:03:05 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704391.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_7704391
loop_
_publ_author_name
'Yang, Dongdong'
'Lu, Liping'
'Feng, Sisi'
'Zhu, Miaoli'
_publ_section_title
;
 First Ln-MOF as a trifunctional luminescent probe for the efficient
 sensing of aspartic acid, Fe³⁺ and DMSO.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7514
_journal_page_last               7524
_journal_paper_doi               10.1039/d0dt00938e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C23 H17 O15 Sm'
_chemical_formula_weight         683.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-29 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0471(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0358(8)
_cell_length_b                   16.7709(11)
_cell_length_c                   13.1223(9)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.40
_cell_volume                     2251.1(3)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_min         2.396
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6018
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0116P)²+12.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4001
_reflns_number_total             5572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00938e2.cif
_cod_data_source_block           L79+Sm-1
_cod_depositor_comments
'Adding full bibliography for 7704388--7704392.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704391
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.75698(2) 0.00552(2) 0.51371(2) 0.01542(7) Uani 1 1 d . . . . .
C1 C 0.5061(5) 0.1256(3) 0.5226(3) 0.0184(11) Uani 1 1 d . . . . .
C2 C 0.4788(4) 0.2097(3) 0.5482(4) 0.0170(10) Uani 1 1 d . . . . .
C3 C 0.3878(5) 0.2236(3) 0.5964(4) 0.0212(11) Uani 1 1 d . . . . .
H3 H 0.3418 0.1814 0.6109 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3667(5) 0.3010(3) 0.6226(4) 0.0202(11) Uani 1 1 d . . . . .
C5 C 0.2733(5) 0.3183(3) 0.6768(4) 0.0267(12) Uani 1 1 d . . . . .
C6 C 0.4317(5) 0.3639(3) 0.5997(4) 0.0222(11) Uani 1 1 d . . . . .
H6 H 0.4169 0.4155 0.6182 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5194(5) 0.3504(3) 0.5488(4) 0.0188(10) Uani 1 1 d . . . . .
C8 C 0.5447(5) 0.2726(3) 0.5246(4) 0.0201(10) Uani 1 1 d . . . . .
H8 H 0.6058 0.2631 0.4928 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6471(5) 0.4085(3) 0.4572(4) 0.0172(10) Uani 1 1 d . . . . .
C10 C 0.5838(5) 0.4259(3) 0.3473(4) 0.0185(10) Uani 1 1 d . . . . .
H10 H 0.4958 0.4398 0.3196 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6534(4) 0.4221(3) 0.2787(4) 0.0169(10) Uani 1 1 d . . . . .
C12 C 0.5877(5) 0.4451(3) 0.1601(4) 0.0190(10) Uani 1 1 d . . . . .
C13 C 0.7850(5) 0.3991(3) 0.3206(4) 0.0183(10) Uani 1 1 d . . . . .
H13 H 0.8312 0.3951 0.2743 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8453(5) 0.3826(3) 0.4310(4) 0.0176(10) Uani 1 1 d . . . . .
C15 C 0.7777(5) 0.3874(3) 0.5011(4) 0.0199(11) Uani 1 1 d . . . . .
H15 H 0.8192 0.3768 0.5758 0.024 Uiso 1 1 calc R U . . .
C16 C 1.0477(4) 0.3494(3) 0.4180(4) 0.0180(10) Uani 1 1 d . . . . .
C17 C 1.0866(4) 0.4136(3) 0.3709(4) 0.0183(10) Uani 1 1 d . . . . .
H17 H 1.0628 0.4651 0.3818 0.022 Uiso 1 1 calc R U . . .
C18 C 1.1610(4) 0.4007(3) 0.3076(4) 0.0153(10) Uani 1 1 d . . . . .
C19 C 1.1901(5) 0.4690(3) 0.2465(4) 0.0182(10) Uani 1 1 d . . . . .
C20 C 1.2023(4) 0.3235(3) 0.2967(4) 0.0172(10) Uani 1 1 d . . . . .
H20 H 1.2542 0.3145 0.2560 0.021 Uiso 1 1 calc R U . . .
C21 C 1.1652(5) 0.2601(3) 0.3471(4) 0.0193(10) Uani 1 1 d . . . . .
C22 C 1.2086(5) 0.1765(3) 0.3401(4) 0.0205(11) Uani 1 1 d . . . . .
C29 C 1.0864(5) 0.2729(3) 0.4062(4) 0.0218(11) Uani 1 1 d . . . . .
H29 H 1.0596 0.2301 0.4377 0.026 Uiso 1 1 calc R U . . .
O1 O 0.6025(3) 0.1147(2) 0.4936(3) 0.0287(9) Uani 1 1 d . . . . .
O2 O 0.4333(3) 0.07137(19) 0.5328(3) 0.0243(8) Uani 1 1 d . . . . .
O3 O 0.1980(4) 0.2584(2) 0.6777(4) 0.0439(11) Uani 1 1 d . . . . .
H3A H 0.1529 0.2708 0.7127 0.066 Uiso 1 1 calc R U . . .
O4 O 0.2670(4) 0.3831(2) 0.7158(3) 0.0425(11) Uani 1 1 d . . . . .
O5 O 0.5803(3) 0.41641(19) 0.5277(3) 0.0218(8) Uani 1 1 d . . . . .
O6 O 0.4775(3) 0.4772(2) 0.1319(3) 0.0290(9) Uani 1 1 d . . . . .
O7 O 0.6454(3) 0.4323(2) 0.0940(3) 0.0239(8) Uani 1 1 d . . . . .
O8 O 0.9749(3) 0.3608(2) 0.4825(3) 0.0241(8) Uani 1 1 d . . . . .
O9 O 1.1758(3) 0.12109(19) 0.3862(3) 0.0246(8) Uani 1 1 d . . . . .
O10 O 1.2834(4) 0.16788(19) 0.2845(3) 0.0281(8) Uani 1 1 d . . . . .
H10A H 1.2900 0.1204 0.2728 0.042 Uiso 1 1 calc R U . . .
O11 O 1.2583(3) 0.4565(2) 0.1912(3) 0.0260(8) Uani 1 1 d . . . . .
H11A H 0.6369 0.0604 0.2691 0.039 Uiso 1 1 d R U . . .
H11B H 0.5449 0.0155 0.3254 0.039 Uiso 1 1 d R U . . .
O12 O 1.1408(3) 0.53632(19) 0.2531(3) 0.0233(8) Uani 1 1 d . . . . .
O13 O 0.8684(4) 0.1130(2) 0.4476(3) 0.0409(11) Uani 1 1 d . . . . .
H13A H 0.8484 0.1198 0.3755 0.061 Uiso 1 1 d R U . . .
H13B H 0.9268 0.1201 0.4984 0.061 Uiso 1 1 d R U . . .
O14 O 0.6272(3) 0.0324(2) 0.3170(3) 0.0269(8) Uani 1 1 d . . . . .
O15 O 1.0457(5) 0.2907(3) 0.7816(4) 0.0726(16) Uani 1 1 d D . . . .
H15B H 1.0649 0.2985 0.8478 0.109 Uiso 1 1 d DR U . . .
H15A H 0.9776 0.2645 0.7556 0.109 Uiso 1 1 d DR U . . .
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'
Sm Sm -0.1638 3.4418 '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
O2 Sm1 O6 147.25(12) 3_656 4_666 ?
O2 Sm1 O11 94.40(12) 3_656 4_566 ?
O6 Sm1 O11 72.64(12) 4_666 4_566 ?
O2 Sm1 O7 96.97(11) 3_656 2_645 ?
O6 Sm1 O7 82.57(11) 4_666 2_645 ?
O11 Sm1 O7 149.28(12) 4_566 2_645 ?
O2 Sm1 O1 82.16(12) 3_656 . ?
O6 Sm1 O1 118.88(12) 4_666 . ?
O11 Sm1 O1 69.99(12) 4_566 . ?
O7 Sm1 O1 139.85(12) 2_645 . ?
O2 Sm1 O9 74.05(11) 3_656 3_756 ?
O6 Sm1 O9 74.07(12) 4_666 3_756 ?
O11 Sm1 O9 79.67(11) 4_566 3_756 ?
O7 Sm1 O9 76.23(11) 2_645 3_756 ?
O1 Sm1 O9 139.59(12) . 3_756 ?
O2 Sm1 O14 73.62(11) 3_656 . ?
O6 Sm1 O14 135.37(11) 4_666 . ?
O11 Sm1 O14 138.62(12) 4_566 . ?
O7 Sm1 O14 72.09(11) 2_645 . ?
O1 Sm1 O14 69.20(12) . . ?
O9 Sm1 O14 130.83(11) 3_756 . ?
O2 Sm1 O13 144.32(12) 3_656 . ?
O6 Sm1 O13 67.76(12) 4_666 . ?
O11 Sm1 O13 108.53(12) 4_566 . ?
O7 Sm1 O13 77.21(13) 2_645 . ?
O1 Sm1 O13 80.64(12) . . ?
O9 Sm1 O13 135.63(12) 3_756 . ?
O14 Sm1 O13 71.10(12) . . ?
O2 C1 O1 124.7(4) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 117.5(4) . . ?
C8 C2 C3 120.3(4) . . ?
C8 C2 C1 119.9(4) . . ?
C3 C2 C1 119.8(4) . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C6 C4 C3 121.1(5) . . ?
C6 C4 C5 118.0(4) . . ?
C3 C4 C5 120.9(5) . . ?
O4 C5 O3 123.1(5) . . ?
O4 C5 C4 122.4(5) . . ?
O3 C5 C4 114.4(5) . . ?
C4 C6 C7 119.9(5) . . ?
C4 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
O5 C7 C6 116.6(4) . . ?
O5 C7 C8 123.5(4) . . ?
C6 C7 C8 119.9(5) . . ?
C2 C8 C7 119.7(5) . . ?
C2 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C15 122.0(4) . . ?
C10 C9 O5 119.3(4) . . ?
C15 C9 O5 118.6(4) . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C13 120.2(4) . . ?
C10 C11 C12 119.5(4) . . ?
C13 C11 C12 120.3(4) . . ?
O6 C12 O7 123.4(4) . . ?
O6 C12 C11 117.0(4) . . ?
O7 C12 C11 119.6(4) . . ?
C14 C13 C11 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C11 C13 H13 120.4 . . ?
O8 C14 C13 124.8(4) . . ?
O8 C14 C15 114.0(4) . . ?
C13 C14 C15 121.2(4) . . ?
C9 C15 C14 118.3(4) . . ?
C9 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
O8 C16 C29 118.3(4) . . ?
O8 C16 C17 120.9(4) . . ?
C29 C16 C17 120.7(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C20 119.6(4) . . ?
C17 C18 C19 119.7(4) . . ?
C20 C18 C19 120.6(4) . . ?
O11 C19 O12 124.0(4) . . ?
O11 C19 C18 118.8(4) . . ?
O12 C19 C18 117.2(4) . . ?
C21 C20 C18 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C18 C20 H20 120.2 . . ?
C29 C21 C20 120.4(4) . . ?
C29 C21 C22 117.6(4) . . ?
C20 C21 C22 122.0(4) . . ?
O9 C22 O10 123.8(4) . . ?
O9 C22 C21 121.0(4) . . ?
O10 C22 C21 115.1(4) . . ?
C21 C29 C16 119.6(4) . . ?
C21 C29 H29 120.2 . . ?
C16 C29 H29 120.2 . . ?
C1 O1 Sm1 134.7(3) . . ?
C1 O2 Sm1 156.9(3) . 3_656 ?
C5 O3 H3A 109.5 . . ?
C7 O5 C9 118.6(4) . . ?
C12 O6 Sm1 153.4(3) . 4_565 ?
C12 O7 Sm1 139.7(3) . 2_655 ?
C14 O8 C16 118.0(3) . . ?
C22 O9 Sm1 145.6(3) . 3_756 ?
C22 O10 H10A 109.5 . . ?
C19 O11 Sm1 137.2(3) . 4_665 ?
Sm1 O13 H13A 119.9 . . ?
Sm1 O13 H13B 100.2 . . ?
H13A O13 H13B 135.7 . . ?
Sm1 O14 H11A 135.2 . . ?
Sm1 O14 H11B 91.6 . . ?
H11A O14 H11B 129.1 . . ?
H15B O15 H15A 110.7 . . ?
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
Sm1 O2 2.342(3) 3_656 ?
Sm1 O6 2.362(3) 4_666 ?
Sm1 O11 2.409(3) 4_566 ?
Sm1 O7 2.409(3) 2_645 ?
Sm1 O1 2.448(3) . ?
Sm1 O9 2.460(3) 3_756 ?
Sm1 O14 2.478(3) . ?
Sm1 O13 2.513(4) . ?
C1 O2 1.254(6) . ?
C1 O1 1.270(6) . ?
C1 C2 1.507(6) . ?
C2 C8 1.380(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.370(7) . ?
C4 C5 1.484(7) . ?
C5 O4 1.215(6) . ?
C5 O3 1.306(6) . ?
C6 C7 1.385(7) . ?
C6 H6 0.9300 . ?
C7 O5 1.376(6) . ?
C7 C8 1.396(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(6) . ?
C9 C15 1.382(7) . ?
C9 O5 1.388(5) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.400(6) . ?
C11 C12 1.499(6) . ?
C12 O6 1.252(6) . ?
C12 O7 1.273(6) . ?
C13 C14 1.377(6) . ?
C13 H13 0.9300 . ?
C14 O8 1.382(5) . ?
C14 C15 1.388(6) . ?
C15 H15 0.9300 . ?
C16 O8 1.382(5) . ?
C16 C29 1.379(7) . ?
C16 C17 1.387(6) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9300 . ?
C18 C20 1.399(6) . ?
C18 C19 1.501(6) . ?
C19 O11 1.244(6) . ?
C19 O12 1.270(5) . ?
C20 C21 1.392(6) . ?
C20 H20 0.9300 . ?
C21 C29 1.382(7) . ?
C21 C22 1.495(7) . ?
C22 O9 1.235(6) . ?
C22 O10 1.298(6) . ?
C29 H29 0.9300 . ?
O2 Sm1 2.342(3) 3_656 ?
O3 H3A 0.8200 . ?
O6 Sm1 2.362(3) 4_565 ?
O7 Sm1 2.409(3) 2_655 ?
O9 Sm1 2.460(3) 3_756 ?
O10 H10A 0.8200 . ?
O11 Sm1 2.409(3) 4_665 ?
O13 H13A 0.8943 . ?
O13 H13B 0.7429 . ?
O14 H11A 0.8233 . ?
O14 H11B 0.9965 . ?
O15 H15B 0.8241 . ?
O15 H15A 0.8251 . ?
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
O2 C1 C2 C8 -171.6(4) . . . . ?
O1 C1 C2 C8 9.4(6) . . . . ?
O2 C1 C2 C3 9.0(6) . . . . ?
O1 C1 C2 C3 -170.0(4) . . . . ?
C8 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C4 C6 1.4(7) . . . . ?
C2 C3 C4 C5 -178.4(4) . . . . ?
C6 C4 C5 O4 -11.2(8) . . . . ?
C3 C4 C5 O4 168.5(5) . . . . ?
C6 C4 C5 O3 168.0(5) . . . . ?
C3 C4 C5 O3 -12.3(7) . . . . ?
C3 C4 C6 C7 0.5(7) . . . . ?
C5 C4 C6 C7 -179.8(4) . . . . ?
C4 C6 C7 O5 179.5(4) . . . . ?
C4 C6 C7 C8 -2.3(7) . . . . ?
C3 C2 C8 C7 -0.4(7) . . . . ?
C1 C2 C8 C7 -179.8(4) . . . . ?
O5 C7 C8 C2 -179.7(4) . . . . ?
C6 C7 C8 C2 2.2(7) . . . . ?
C15 C9 C10 C11 -0.1(7) . . . . ?
O5 C9 C10 C11 176.4(4) . . . . ?
C9 C10 C11 C13 1.6(7) . . . . ?
C9 C10 C11 C12 -176.8(4) . . . . ?
C10 C11 C12 O6 9.6(7) . . . . ?
C13 C11 C12 O6 -168.8(4) . . . . ?
C10 C11 C12 O7 -171.3(4) . . . . ?
C13 C11 C12 O7 10.4(7) . . . . ?
C10 C11 C13 C14 -1.9(7) . . . . ?
C12 C11 C13 C14 176.4(4) . . . . ?
C11 C13 C14 O8 -178.8(4) . . . . ?
C11 C13 C14 C15 0.7(7) . . . . ?
C10 C9 C15 C14 -1.1(7) . . . . ?
O5 C9 C15 C14 -177.6(4) . . . . ?
O8 C14 C15 C9 -179.7(4) . . . . ?
C13 C14 C15 C9 0.7(7) . . . . ?
O8 C16 C17 C18 179.2(4) . . . . ?
C29 C16 C17 C18 2.5(7) . . . . ?
C16 C17 C18 C20 -3.5(7) . . . . ?
C16 C17 C18 C19 173.1(4) . . . . ?
C17 C18 C19 O11 179.2(4) . . . . ?
C20 C18 C19 O11 -4.3(7) . . . . ?
C17 C18 C19 O12 -2.1(6) . . . . ?
C20 C18 C19 O12 174.4(4) . . . . ?
C17 C18 C20 C21 1.7(7) . . . . ?
C19 C18 C20 C21 -174.8(4) . . . . ?
C18 C20 C21 C29 1.0(7) . . . . ?
C18 C20 C21 C22 -178.8(4) . . . . ?
C29 C21 C22 O9 -0.5(7) . . . . ?
C20 C21 C22 O9 179.3(4) . . . . ?
C29 C21 C22 O10 -179.4(4) . . . . ?
C20 C21 C22 O10 0.4(7) . . . . ?
C20 C21 C29 C16 -2.0(7) . . . . ?
C22 C21 C29 C16 177.8(4) . . . . ?
O8 C16 C29 C21 -176.5(4) . . . . ?
C17 C16 C29 C21 0.3(7) . . . . ?
O2 C1 O1 Sm1 -29.9(7) . . . . ?
C2 C1 O1 Sm1 149.1(3) . . . . ?
O1 C1 O2 Sm1 -106.0(8) . . . 3_656 ?
C2 C1 O2 Sm1 75.0(9) . . . 3_656 ?
C6 C7 O5 C9 -166.7(4) . . . . ?
C8 C7 O5 C9 15.2(7) . . . . ?
C10 C9 O5 C7 93.9(5) . . . . ?
C15 C9 O5 C7 -89.5(5) . . . . ?
O7 C12 O6 Sm1 45.4(10) . . . 4_565 ?
C11 C12 O6 Sm1 -135.5(6) . . . 4_565 ?
O6 C12 O7 Sm1 66.7(7) . . . 2_655 ?
C11 C12 O7 Sm1 -112.4(5) . . . 2_655 ?
C13 C14 O8 C16 -4.6(7) . . . . ?
C15 C14 O8 C16 175.9(4) . . . . ?
C29 C16 O8 C14 -110.8(5) . . . . ?
C17 C16 O8 C14 72.5(6) . . . . ?
O10 C22 O9 Sm1 35.1(8) . . . 3_756 ?
C21 C22 O9 Sm1 -143.8(4) . . . 3_756 ?
O12 C19 O11 Sm1 -40.9(7) . . . 4_665 ?
C18 C19 O11 Sm1 137.7(4) . . . 4_665 ?
