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#$Date: 2020-07-06 06:03:05 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704390.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_7704390
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 Nd O15'
_chemical_formula_weight         677.60
_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                 112.1255(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0859(9)
_cell_length_b                   16.7946(11)
_cell_length_c                   13.1735(10)
_cell_measurement_reflns_used    9048
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.39
_cell_volume                     2272.1(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  0.0662
_diffrn_reflns_av_unetI/netI     0.0740
_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       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28896
_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         28.315
_diffrn_reflns_theta_min         2.387
_exptl_absorpt_coefficient_mu    2.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6524
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+44.9789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4010
_reflns_number_total             5646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00938e2.cif
_cod_data_source_block           Nd+L79
_cod_depositor_comments
'Adding full bibliography for 7704388--7704392.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704390
_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
Nd1 Nd 0.75631(4) 0.00568(2) 0.51349(3) 0.01561(11) Uani 1 1 d . . . . .
C1 C 0.5067(8) 0.1276(4) 0.5227(6) 0.0212(17) Uani 1 1 d . . . . .
C2 C 0.4798(7) 0.2112(4) 0.5482(6) 0.0178(15) Uani 1 1 d . . . . .
C3 C 0.3886(7) 0.2254(4) 0.5956(6) 0.0199(16) Uani 1 1 d . . . . .
H3 H 0.3419 0.1834 0.6091 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3685(8) 0.3015(5) 0.6220(6) 0.0215(16) Uani 1 1 d . . . . .
C5 C 0.2744(8) 0.3197(5) 0.6754(7) 0.0263(18) Uani 1 1 d . . . . .
C6 C 0.4338(8) 0.3646(4) 0.5990(6) 0.0223(17) Uani 1 1 d . . . . .
H6 H 0.4192 0.4162 0.6171 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5218(7) 0.3502(4) 0.5484(6) 0.0205(16) Uani 1 1 d . . . . .
C8 C 0.5461(7) 0.2736(4) 0.5244(6) 0.0199(15) Uani 1 1 d . . . . .
H8 H 0.6066 0.2638 0.4926 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6487(8) 0.4074(4) 0.4573(6) 0.0212(16) Uani 1 1 d . . . . .
C10 C 0.5846(8) 0.4241(4) 0.3474(6) 0.0210(16) Uani 1 1 d . . . . .
H10 H 0.4968 0.4378 0.3196 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6550(7) 0.4201(4) 0.2788(6) 0.0169(15) Uani 1 1 d . . . . .
C12 C 0.5898(7) 0.4434(5) 0.1607(6) 0.0216(16) Uani 1 1 d . . . . .
C13 C 0.7848(7) 0.3974(4) 0.3207(6) 0.0184(15) Uani 1 1 d . . . . .
H13 H 0.8304 0.3927 0.2745 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8458(7) 0.3818(4) 0.4310(6) 0.0194(15) Uani 1 1 d . . . . .
C15 C 0.7791(8) 0.3865(5) 0.5010(6) 0.0228(17) Uani 1 1 d . . . . .
H15 H 0.8207 0.3758 0.5754 0.027 Uiso 1 1 calc R U . . .
C16 C 1.0475(7) 0.3486(5) 0.4167(6) 0.0195(16) Uani 1 1 d . . . . .
C17 C 1.0861(7) 0.4124(4) 0.3711(6) 0.0192(15) Uani 1 1 d . . . . .
H17 H 1.0623 0.4637 0.3825 0.023 Uiso 1 1 calc R U . . .
C18 C 1.1609(7) 0.4005(4) 0.3078(6) 0.0186(15) Uani 1 1 d . . . . .
C19 C 1.1904(7) 0.4685(4) 0.2475(6) 0.0185(15) Uani 1 1 d . . . . .
C20 C 1.2014(7) 0.3233(4) 0.2970(6) 0.0191(16) Uani 1 1 d . . . . .
H20 H 1.2527 0.3144 0.2562 0.023 Uiso 1 1 calc R U . . .
C21 C 1.1657(7) 0.2602(4) 0.3467(6) 0.0202(16) Uani 1 1 d . . . . .
C22 C 1.2096(7) 0.1782(4) 0.3391(6) 0.0206(16) Uani 1 1 d . . . . .
C29 C 1.0873(7) 0.2728(5) 0.4053(6) 0.0217(16) Uani 1 1 d . . . . .
H29 H 1.0614 0.2300 0.4371 0.026 Uiso 1 1 calc R U . . .
O1 O 0.6012(6) 0.1165(3) 0.4928(5) 0.0296(13) Uani 1 1 d . . . . .
O2 O 0.4346(5) 0.0731(3) 0.5340(5) 0.0264(13) Uani 1 1 d . . . . .
O3 O 0.2018(7) 0.2597(4) 0.6780(6) 0.0449(18) Uani 1 1 d . . . . .
H3A H 0.1602 0.2710 0.7160 0.067 Uiso 1 1 calc R U . . .
O4 O 0.2687(7) 0.3841(4) 0.7138(6) 0.0423(17) Uani 1 1 d . . . . .
O5 O 0.5818(6) 0.4161(3) 0.5274(4) 0.0249(12) Uani 1 1 d . . . . .
O6 O 0.4789(5) 0.4755(4) 0.1324(5) 0.0314(14) Uani 1 1 d . . . . .
O7 O 0.6458(5) 0.4302(3) 0.0947(4) 0.0245(12) Uani 1 1 d . . . . .
O8 O 0.9748(5) 0.3596(4) 0.4813(4) 0.0264(13) Uani 1 1 d . . . . .
O9 O 1.1766(5) 0.1228(3) 0.3853(5) 0.0262(12) Uani 1 1 d . . . . .
O10 O 1.2834(6) 0.1694(3) 0.2843(5) 0.0290(13) Uani 1 1 d . . . . .
H10A H 1.2842 0.1224 0.2677 0.044 Uiso 1 1 calc R U . . .
O11 O 1.2573(6) 0.4568(3) 0.1917(5) 0.0274(13) Uani 1 1 d . . . . .
H11A H 0.6358 0.0607 0.2696 0.041 Uiso 1 1 d R U . . .
H11B H 0.5438 0.0158 0.3259 0.041 Uiso 1 1 d R U . . .
O12 O 1.1406(5) 0.5369(3) 0.2535(5) 0.0238(12) Uani 1 1 d . . . . .
O13 O 0.8695(6) 0.1140(4) 0.4451(5) 0.0418(17) Uani 1 1 d . . . . .
H13A H 0.8496 0.1208 0.3730 0.063 Uiso 1 1 d R U . . .
H13B H 0.9280 0.1211 0.4959 0.063 Uiso 1 1 d R U . . .
O14 O 0.6264(5) 0.0337(4) 0.3156(5) 0.0301(13) Uani 1 1 d . . . . .
O15 O 0.0485(9) 0.2891(5) 0.7816(8) 0.072(3) Uani 1 1 d D . . . .
H15B H 0.0620 0.2986 0.8496 0.109 Uiso 1 1 d DR U . . .
H15A H -0.0252 0.2646 0.7574 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O6 147.6(2) 3_656 4_666 ?
O2 Nd1 O11 94.51(19) 3_656 4_566 ?
O6 Nd1 O11 72.83(19) 4_666 4_566 ?
O2 Nd1 O7 96.00(19) 3_656 2_645 ?
O6 Nd1 O7 82.86(19) 4_666 2_645 ?
O11 Nd1 O7 149.00(19) 4_566 2_645 ?
O2 Nd1 O1 82.91(19) 3_656 . ?
O6 Nd1 O1 118.3(2) 4_666 . ?
O11 Nd1 O1 70.2(2) 4_566 . ?
O7 Nd1 O1 140.08(19) 2_645 . ?
O2 Nd1 O9 73.49(18) 3_656 3_756 ?
O6 Nd1 O9 74.8(2) 4_666 3_756 ?
O11 Nd1 O9 79.39(19) 4_566 3_756 ?
O7 Nd1 O9 75.84(18) 2_645 3_756 ?
O1 Nd1 O9 139.65(19) . 3_756 ?
O2 Nd1 O14 73.95(19) 3_656 . ?
O6 Nd1 O14 134.73(19) 4_666 . ?
O11 Nd1 O14 138.6(2) 4_566 . ?
O7 Nd1 O14 72.40(19) 2_645 . ?
O1 Nd1 O14 69.0(2) . . ?
O9 Nd1 O14 131.09(19) 3_756 . ?
O2 Nd1 O13 144.2(2) 3_656 . ?
O6 Nd1 O13 67.4(2) 4_666 . ?
O11 Nd1 O13 109.4(2) 4_566 . ?
O7 Nd1 O13 77.2(2) 2_645 . ?
O1 Nd1 O13 80.8(2) . . ?
O9 Nd1 O13 135.6(2) 3_756 . ?
O14 Nd1 O13 70.47(19) . . ?
O2 C1 O1 124.5(7) . . ?
O2 C1 C2 117.7(7) . . ?
O1 C1 C2 117.8(7) . . ?
C8 C2 C3 120.6(7) . . ?
C8 C2 C1 119.4(7) . . ?
C3 C2 C1 120.0(7) . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C6 120.9(7) . . ?
C3 C4 C5 121.4(7) . . ?
C6 C4 C5 117.7(7) . . ?
O4 C5 O3 123.7(8) . . ?
O4 C5 C4 122.5(8) . . ?
O3 C5 C4 113.8(7) . . ?
C4 C6 C7 119.4(7) . . ?
C4 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
O5 C7 C8 123.8(7) . . ?
O5 C7 C6 115.9(6) . . ?
C8 C7 C6 120.3(7) . . ?
C7 C8 C2 119.4(7) . . ?
C7 C8 H8 120.3 . . ?
C2 C8 H8 120.3 . . ?
C10 C9 C15 122.2(7) . . ?
C10 C9 O5 118.8(7) . . ?
C15 C9 O5 118.9(7) . . ?
C9 C10 C11 118.4(7) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C13 C11 C10 120.2(7) . . ?
C13 C11 C12 120.4(6) . . ?
C10 C11 C12 119.3(7) . . ?
O6 C12 O7 123.2(7) . . ?
O6 C12 C11 116.9(7) . . ?
O7 C12 C11 119.9(7) . . ?
C14 C13 C11 119.7(7) . . ?
C14 C13 H13 120.1 . . ?
C11 C13 H13 120.1 . . ?
C13 C14 O8 124.4(7) . . ?
C13 C14 C15 121.3(7) . . ?
O8 C14 C15 114.3(7) . . ?
C14 C15 C9 118.2(7) . . ?
C14 C15 H15 120.9 . . ?
C9 C15 H15 120.9 . . ?
C29 C16 C17 120.6(7) . . ?
C29 C16 O8 118.4(7) . . ?
C17 C16 O8 120.9(7) . . ?
C16 C17 C18 120.2(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C20 118.8(7) . . ?
C17 C18 C19 120.4(7) . . ?
C20 C18 C19 120.8(7) . . ?
O11 C19 O12 122.9(7) . . ?
O11 C19 C18 119.5(7) . . ?
O12 C19 C18 117.6(6) . . ?
C21 C20 C18 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C18 C20 H20 119.9 . . ?
C20 C21 C29 120.2(7) . . ?
C20 C21 C22 121.6(7) . . ?
C29 C21 C22 118.3(7) . . ?
O9 C22 O10 123.8(7) . . ?
O9 C22 C21 120.1(7) . . ?
O10 C22 C21 116.1(7) . . ?
C16 C29 C21 120.0(7) . . ?
C16 C29 H29 120.0 . . ?
C21 C29 H29 120.0 . . ?
C1 O1 Nd1 134.4(5) . . ?
C1 O2 Nd1 156.4(5) . 3_656 ?
C5 O3 H3A 109.5 . . ?
C7 O5 C9 117.9(6) . . ?
C12 O6 Nd1 153.9(5) . 4_565 ?
C12 O7 Nd1 138.7(5) . 2_655 ?
C14 O8 C16 118.5(6) . . ?
C22 O9 Nd1 145.8(5) . 3_756 ?
C22 O10 H10A 109.5 . . ?
C19 O11 Nd1 138.2(5) . 4_665 ?
Nd1 O13 H13A 120.3 . . ?
Nd1 O13 H13B 100.0 . . ?
H13A O13 H13B 135.6 . . ?
Nd1 O14 H11A 135.4 . . ?
Nd1 O14 H11B 89.9 . . ?
H11A O14 H11B 130.7 . . ?
H15B O15 H15A 103.9 . . ?
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
Nd1 O2 2.371(5) 3_656 ?
Nd1 O6 2.394(5) 4_666 ?
Nd1 O11 2.427(5) 4_566 ?
Nd1 O7 2.446(5) 2_645 ?
Nd1 O1 2.478(5) . ?
Nd1 O9 2.498(5) 3_756 ?
Nd1 O14 2.503(6) . ?
Nd1 O13 2.559(6) . ?
C1 O2 1.262(9) . ?
C1 O1 1.264(9) . ?
C1 C2 1.499(10) . ?
C2 C8 1.382(10) . ?
C2 C3 1.394(10) . ?
C3 C4 1.365(10) . ?
C3 H3 0.9300 . ?
C4 C6 1.379(11) . ?
C4 C5 1.493(11) . ?
C5 O4 1.206(10) . ?
C5 O3 1.298(10) . ?
C6 C7 1.395(10) . ?
C6 H6 0.9300 . ?
C7 O5 1.373(9) . ?
C7 C8 1.375(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(11) . ?
C9 C15 1.385(11) . ?
C9 O5 1.393(8) . ?
C10 C11 1.400(10) . ?
C10 H10 0.9300 . ?
C11 C13 1.387(10) . ?
C11 C12 1.499(10) . ?
C12 O6 1.263(9) . ?
C12 O7 1.264(9) . ?
C13 C14 1.378(10) . ?
C13 H13 0.9300 . ?
C14 O8 1.382(9) . ?
C14 C15 1.384(10) . ?
C15 H15 0.9300 . ?
C16 C29 1.373(11) . ?
C16 C17 1.374(10) . ?
C16 O8 1.386(9) . ?
C17 C18 1.394(10) . ?
C17 H17 0.9300 . ?
C18 C20 1.397(10) . ?
C18 C19 1.497(10) . ?
C19 O11 1.241(9) . ?
C19 O12 1.289(9) . ?
C20 C21 1.379(10) . ?
C20 H20 0.9300 . ?
C21 C29 1.379(11) . ?
C21 C22 1.476(10) . ?
C22 O9 1.240(9) . ?
C22 O10 1.288(9) . ?
C29 H29 0.9300 . ?
O2 Nd1 2.371(5) 3_656 ?
O3 H3A 0.8200 . ?
O6 Nd1 2.394(5) 4_565 ?
O7 Nd1 2.446(5) 2_655 ?
O9 Nd1 2.498(5) 3_756 ?
O10 H10A 0.8200 . ?
O11 Nd1 2.427(5) 4_665 ?
O13 H13A 0.8975 . ?
O13 H13B 0.7452 . ?
O14 H11A 0.7942 . ?
O14 H11B 1.0201 . ?
O15 H15B 0.8660 . ?
O15 H15A 0.8614 . ?
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 -172.3(7) . . . . ?
O1 C1 C2 C8 8.7(10) . . . . ?
O2 C1 C2 C3 7.7(10) . . . . ?
O1 C1 C2 C3 -171.2(7) . . . . ?
C8 C2 C3 C4 -2.3(11) . . . . ?
C1 C2 C3 C4 177.6(7) . . . . ?
C2 C3 C4 C6 2.3(11) . . . . ?
C2 C3 C4 C5 -178.5(7) . . . . ?
C3 C4 C5 O4 168.9(8) . . . . ?
C6 C4 C5 O4 -11.8(13) . . . . ?
C3 C4 C5 O3 -10.0(12) . . . . ?
C6 C4 C5 O3 169.3(8) . . . . ?
C3 C4 C6 C7 -0.2(12) . . . . ?
C5 C4 C6 C7 -179.5(7) . . . . ?
C4 C6 C7 O5 179.4(7) . . . . ?
C4 C6 C7 C8 -1.9(12) . . . . ?
O5 C7 C8 C2 -179.6(7) . . . . ?
C6 C7 C8 C2 1.8(12) . . . . ?
C3 C2 C8 C7 0.2(11) . . . . ?
C1 C2 C8 C7 -179.7(7) . . . . ?
C15 C9 C10 C11 -0.4(11) . . . . ?
O5 C9 C10 C11 176.0(6) . . . . ?
C9 C10 C11 C13 2.0(11) . . . . ?
C9 C10 C11 C12 -175.9(7) . . . . ?
C13 C11 C12 O6 -168.9(7) . . . . ?
C10 C11 C12 O6 8.9(10) . . . . ?
C13 C11 C12 O7 11.5(11) . . . . ?
C10 C11 C12 O7 -170.7(7) . . . . ?
C10 C11 C13 C14 -2.6(11) . . . . ?
C12 C11 C13 C14 175.2(7) . . . . ?
C11 C13 C14 O8 -179.4(7) . . . . ?
C11 C13 C14 C15 1.7(11) . . . . ?
C13 C14 C15 C9 -0.1(11) . . . . ?
O8 C14 C15 C9 -179.2(7) . . . . ?
C10 C9 C15 C14 -0.5(11) . . . . ?
O5 C9 C15 C14 -176.9(7) . . . . ?
C29 C16 C17 C18 3.3(11) . . . . ?
O8 C16 C17 C18 179.0(7) . . . . ?
C16 C17 C18 C20 -3.5(11) . . . . ?
C16 C17 C18 C19 173.0(7) . . . . ?
C17 C18 C19 O11 179.8(7) . . . . ?
C20 C18 C19 O11 -3.7(11) . . . . ?
C17 C18 C19 O12 -2.4(11) . . . . ?
C20 C18 C19 O12 174.1(7) . . . . ?
C17 C18 C20 C21 1.2(11) . . . . ?
C19 C18 C20 C21 -175.4(7) . . . . ?
C18 C20 C21 C29 1.4(11) . . . . ?
C18 C20 C21 C22 -178.5(7) . . . . ?
C20 C21 C22 O9 179.5(7) . . . . ?
C29 C21 C22 O9 -0.4(11) . . . . ?
C20 C21 C22 O10 0.4(11) . . . . ?
C29 C21 C22 O10 -179.5(7) . . . . ?
C17 C16 C29 C21 -0.7(11) . . . . ?
O8 C16 C29 C21 -176.4(7) . . . . ?
C20 C21 C29 C16 -1.7(11) . . . . ?
C22 C21 C29 C16 178.2(7) . . . . ?
O2 C1 O1 Nd1 -30.1(12) . . . . ?
C2 C1 O1 Nd1 148.7(5) . . . . ?
O1 C1 O2 Nd1 -103.8(13) . . . 3_656 ?
C2 C1 O2 Nd1 77.4(14) . . . 3_656 ?
C8 C7 O5 C9 14.6(11) . . . . ?
C6 C7 O5 C9 -166.8(7) . . . . ?
C10 C9 O5 C7 93.9(8) . . . . ?
C15 C9 O5 C7 -89.6(9) . . . . ?
O7 C12 O6 Nd1 43.6(16) . . . 4_565 ?
C11 C12 O6 Nd1 -135.9(10) . . . 4_565 ?
O6 C12 O7 Nd1 67.9(11) . . . 2_655 ?
C11 C12 O7 Nd1 -112.6(8) . . . 2_655 ?
C13 C14 O8 C16 -2.9(11) . . . . ?
C15 C14 O8 C16 176.1(7) . . . . ?
C29 C16 O8 C14 -111.9(8) . . . . ?
C17 C16 O8 C14 72.3(9) . . . . ?
O10 C22 O9 Nd1 34.9(14) . . . 3_756 ?
C21 C22 O9 Nd1 -144.1(7) . . . 3_756 ?
O12 C19 O11 Nd1 -40.9(12) . . . 4_665 ?
C18 C19 O11 Nd1 136.7(6) . . . 4_665 ?
