#------------------------------------------------------------------------------
#$Date: 2022-11-24 04:11:54 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245907.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_7245907
loop_
_publ_author_name
'Si, Xuezhen'
'Pan, Xuze'
'Xue, Jintang'
'Yao, Qingxia'
'Huang, Xianqiang'
'Duan, Wenzeng'
'Qiu, Yi'
'Su, Jie'
'Cao, Minglei'
'Li, Jun'
_publ_section_title
;
 Robust acid--base Ln-MOFs: searching for efficient catalysts in
 cycloaddition of CO2 with epoxides and cascade
 deacetalization--Knoevenagel reactions
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              33501
_journal_page_last               33509
_journal_paper_doi               10.1039/D2RA06545B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C31 H30 N3 O8 Yb'
_chemical_formula_weight         745.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-01 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                112.907(4)
_cell_angle_beta                 93.312(3)
_cell_angle_gamma                107.248(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8416(3)
_cell_length_b                   12.9176(5)
_cell_length_c                   14.0990(6)
_cell_measurement_reflns_used    10430
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.7220
_cell_measurement_theta_min      2.4990
_cell_volume                     1388.86(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.754
_diffrn_reflns_theta_min         2.460
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         18695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17032
_reflns_number_total             18695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra06545b2.cif
_cod_data_source_block           5
_cod_original_cell_volume        1388.86(10)
_cod_database_code               7245907
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.886
_oxdiff_exptl_absorpt_empirical_full_max 1.141
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Yb1 Yb 0.25020(2) 0.05572(2) 0.49432(2) 0.01060(6) Uani 1 1 d . . . . .
O1 O 0.5662(4) -0.0220(3) 0.6061(3) 0.0159(7) Uani 1 1 d . . . . .
O2 O 0.4511(4) 0.1158(3) 0.6315(3) 0.0171(7) Uani 1 1 d . . . . .
O3 O 0.8744(4) 0.8407(3) 1.3942(3) 0.0191(7) Uani 1 1 d . . . . .
O4 O 1.1238(4) 0.8661(3) 1.3625(3) 0.0154(7) Uani 1 1 d . . . . .
O5 O 1.0898(4) 0.0875(3) 1.3845(3) 0.0169(7) Uani 1 1 d . . . . .
O6 O 0.8434(4) 0.0652(3) 1.4230(3) 0.0175(7) Uani 1 1 d . . . . .
O7 O 0.4025(4) 0.2460(3) 0.5145(3) 0.0221(8) Uani 1 1 d . . . . .
N1 N 0.8109(5) 0.3007(3) 1.1018(3) 0.0174(9) Uani 1 1 d . . . . .
N2 N 0.5885(5) 0.3656(4) 0.4629(4) 0.0237(10) Uani 1 1 d . . . . .
C1 C 0.7388(6) 0.2415(4) 0.9960(4) 0.0135(9) Uani 1 1 d . . . . .
C2 C 0.6652(6) 0.2964(4) 0.9486(4) 0.0157(9) Uani 1 1 d . . . . .
H2 H 0.6619 0.3721 0.9889 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5973(5) 0.2391(4) 0.8425(4) 0.0136(9) Uani 1 1 d . . . . .
H3 H 0.5472 0.2762 0.8126 0.016 Uiso 1 1 calc R U . . .
C4 C 0.6031(5) 0.1267(4) 0.7799(4) 0.0141(9) Uani 1 1 d . . . . .
C5 C 0.6742(6) 0.0711(4) 0.8265(4) 0.0180(10) Uani 1 1 d . . . . .
H5 H 0.6785 -0.0040 0.7856 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7389(6) 0.1264(4) 0.9333(4) 0.0185(10) Uani 1 1 d . . . . .
H6 H 0.7827 0.0867 0.9636 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5362(5) 0.0699(4) 0.6645(3) 0.0134(9) Uani 1 1 d . . . . .
C8 C 0.8460(6) 0.4274(4) 1.1592(4) 0.0146(9) Uani 1 1 d . . . . .
C9 C 0.9726(6) 0.5079(4) 1.1425(4) 0.0164(10) Uani 1 1 d . . . . .
H9 H 1.0288 0.4801 1.0900 0.020 Uiso 1 1 calc R U . . .
C10 C 1.0155(6) 0.6303(4) 1.2043(4) 0.0152(9) Uani 1 1 d . . . . .
H10 H 1.1028 0.6841 1.1946 0.018 Uiso 1 1 calc R U . . .
C11 C 0.9283(5) 0.6722(4) 1.2804(4) 0.0135(9) Uani 1 1 d . . . . .
C12 C 0.7979(6) 0.5911(4) 1.2939(4) 0.0169(10) Uani 1 1 d . . . . .
H12 H 0.7368 0.6188 1.3430 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7584(6) 0.4688(4) 1.2342(4) 0.0177(10) Uani 1 1 d . . . . .
H13 H 0.6727 0.4147 1.2448 0.021 Uiso 1 1 calc R U . . .
C14 C 0.9790(6) 0.8038(4) 1.3510(4) 0.0145(9) Uani 1 1 d . . . . .
C15 C 0.8414(6) 0.2397(4) 1.1628(4) 0.0150(9) Uani 1 1 d . . . . .
C16 C 0.9970(6) 0.2432(5) 1.1879(4) 0.0197(10) Uani 1 1 d . . . . .
H16 H 1.0787 0.2790 1.1602 0.024 Uiso 1 1 calc R U . . .
C17 C 1.0323(6) 0.1939(5) 1.2543(4) 0.0207(11) Uani 1 1 d . . . . .
H17 H 1.1366 0.1948 1.2691 0.025 Uiso 1 1 calc R U . . .
C18 C 0.9129(6) 0.1434(4) 1.2984(4) 0.0142(9) Uani 1 1 d . . . . .
C19 C 0.7549(6) 0.1380(4) 1.2721(4) 0.0189(10) Uani 1 1 d . . . . .
H19 H 0.6739 0.1040 1.3014 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7183(6) 0.1833(4) 1.2024(4) 0.0194(10) Uani 1 1 d . . . . .
H20 H 0.6122 0.1761 1.1823 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9514(6) 0.0945(4) 1.3747(4) 0.0150(9) Uani 1 1 d . . . . .
C22 C 0.5454(6) 0.3008(4) 0.5167(4) 0.0189(10) Uani 1 1 d . . . . .
C23 C 0.6957(7) 0.3081(6) 0.5779(5) 0.0355(15) Uani 1 1 d . . . . .
H23A H 0.7114 0.2314 0.5504 0.043 Uiso 1 1 calc R U . . .
H23B H 0.6893 0.3316 0.6514 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8320(7) 0.4016(7) 0.5651(6) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.9213 0.3733 0.5479 0.059 Uiso 1 1 calc R U . . .
H24B H 0.8704 0.4752 0.6293 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7616(6) 0.4222(5) 0.4761(5) 0.0282(12) Uani 1 1 d . . . . .
H25A H 0.7903 0.5071 0.4944 0.034 Uiso 1 1 calc R U . . .
H25B H 0.7994 0.3851 0.4124 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4716(7) 0.3707(6) 0.3887(5) 0.0374(15) Uani 1 1 d . . . . .
H26A H 0.4690 0.3156 0.3187 0.056 Uiso 1 1 calc R U . . .
H26B H 0.5026 0.4505 0.3931 0.056 Uiso 1 1 calc R U . . .
H26C H 0.3664 0.3493 0.4055 0.056 Uiso 1 1 calc R U . . .
O8 O 0.3788(5) 0.2238(4) 0.1309(3) 0.0390(11) Uani 1 1 d . . . . .
N3 N 0.3062(5) 0.3203(4) 0.0407(4) 0.0264(10) Uani 1 1 d . . . . .
C27 C 0.3161(6) 0.2233(5) 0.0506(4) 0.0245(12) Uani 1 1 d . . . . .
C28 C 0.2349(10) 0.1159(6) -0.0511(5) 0.0482(19) Uani 1 1 d . . . . .
H28A H 0.1428 0.0603 -0.0413 0.058 Uiso 1 1 calc R U . . .
H28B H 0.3095 0.0750 -0.0785 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1804(8) 0.1622(6) -0.1260(5) 0.0373(15) Uani 1 1 d . . . . .
H29A H 0.2362 0.1470 -0.1845 0.045 Uiso 1 1 calc R U . . .
H29B H 0.0650 0.1237 -0.1532 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2229(9) 0.2955(6) -0.0617(5) 0.0457(18) Uani 1 1 d . . . . .
H30A H 0.2924 0.3405 -0.0936 0.055 Uiso 1 1 calc R U . . .
H30B H 0.1261 0.3165 -0.0559 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3723(8) 0.4407(5) 0.1241(6) 0.0408(16) Uani 1 1 d . . . . .
H31A H 0.4006 0.4370 0.1892 0.061 Uiso 1 1 calc R U . . .
H31B H 0.2932 0.4790 0.1301 0.061 Uiso 1 1 calc R U . . .
H31C H 0.4669 0.4857 0.1083 0.061 Uiso 1 1 calc R 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'
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'
Yb Yb -0.3850 5.5486 '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
O3 Yb1 O1 158.18(14) 2_667 2_656 ?
O3 Yb1 O2 88.26(13) 2_667 . ?
O1 Yb1 O2 85.70(13) 2_656 . ?
O3 Yb1 O5 79.01(12) 2_667 1_454 ?
O1 Yb1 O5 97.63(12) 2_656 1_454 ?
O2 Yb1 O5 153.75(13) . 1_454 ?
O3 Yb1 O6 78.98(13) 2_667 2_657 ?
O1 Yb1 O6 119.22(12) 2_656 2_657 ?
O2 Yb1 O6 74.52(13) . 2_657 ?
O5 Yb1 O6 124.32(12) 1_454 2_657 ?
O3 Yb1 O4 124.31(13) 2_667 1_444 ?
O1 Yb1 O4 75.00(12) 2_656 1_444 ?
O2 Yb1 O4 128.12(12) . 1_444 ?
O5 Yb1 O4 77.49(12) 1_454 1_444 ?
O6 Yb1 O4 74.22(13) 2_657 1_444 ?
O3 Yb1 O7 81.43(13) 2_667 . ?
O1 Yb1 O7 76.80(12) 2_656 . ?
O2 Yb1 O7 77.59(13) . . ?
O5 Yb1 O7 77.87(12) 1_454 . ?
O6 Yb1 O7 146.16(13) 2_657 . ?
O4 Yb1 O7 139.32(13) 1_444 . ?
O3 Yb1 C14 105.38(13) 2_667 1_444 ?
O1 Yb1 C14 94.01(12) 2_656 1_444 ?
O2 Yb1 C14 132.84(12) . 1_444 ?
O5 Yb1 C14 73.12(12) 1_454 1_444 ?
O6 Yb1 C14 64.68(12) 2_657 1_444 ?
O4 Yb1 C14 19.06(12) 1_444 1_444 ?
O7 Yb1 C14 148.09(12) . 1_444 ?
O3 Yb1 Yb1 52.93(9) 2_667 2_556 ?
O1 Yb1 Yb1 144.71(8) 2_656 2_556 ?
O2 Yb1 Yb1 123.89(9) . 2_556 ?
O5 Yb1 Yb1 64.99(9) 1_454 2_556 ?
O6 Yb1 Yb1 60.87(8) 2_657 2_556 ?
O4 Yb1 Yb1 71.39(8) 1_444 2_556 ?
O7 Yb1 Yb1 124.38(8) . 2_556 ?
C14 Yb1 Yb1 52.49(9) 1_444 2_556 ?
C7 O1 Yb1 135.3(3) . 2_656 ?
C7 O2 Yb1 137.4(3) . . ?
C14 O3 Yb1 163.6(3) . 2_667 ?
C14 O4 Yb1 124.2(3) . 1_666 ?
C21 O5 Yb1 138.2(3) . 1_656 ?
C21 O6 Yb1 143.8(3) . 2_657 ?
C22 O7 Yb1 137.1(3) . . ?
C1 N1 C15 123.1(4) . . ?
C1 N1 C8 121.0(4) . . ?
C15 N1 C8 115.7(4) . . ?
C22 N2 C25 114.8(4) . . ?
C22 N2 C26 122.5(5) . . ?
C25 N2 C26 122.4(4) . . ?
N1 C1 C2 120.5(4) . . ?
N1 C1 C6 121.4(4) . . ?
C2 C1 C6 118.1(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C7 121.6(4) . . ?
C3 C4 C7 119.6(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C4 117.4(4) . . ?
O1 C7 C4 118.8(4) . . ?
C13 C8 C9 120.1(4) . . ?
C13 C8 N1 120.0(4) . . ?
C9 C8 N1 119.9(4) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 C14 120.1(4) . . ?
C10 C11 C14 120.4(4) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.1(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O3 C14 O4 125.9(5) . . ?
O3 C14 C11 117.1(4) . . ?
O4 C14 C11 117.0(4) . . ?
O3 C14 Yb1 90.1(3) . 1_666 ?
O4 C14 Yb1 36.7(2) . 1_666 ?
C11 C14 Yb1 151.2(3) . 1_666 ?
C16 C15 C20 119.6(4) . . ?
C16 C15 N1 119.5(5) . . ?
C20 C15 N1 120.8(4) . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 C21 120.8(4) . . ?
C19 C18 C21 119.8(4) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
O5 C21 O6 125.8(4) . . ?
O5 C21 C18 116.7(4) . . ?
O6 C21 C18 117.5(4) . . ?
O7 C22 N2 123.4(5) . . ?
O7 C22 C23 128.3(5) . . ?
N2 C22 C23 108.3(4) . . ?
C22 C23 C24 105.5(5) . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C25 105.6(5) . . ?
C23 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
N2 C25 C24 103.7(5) . . ?
N2 C25 H25A 111.0 . . ?
C24 C25 H25A 111.0 . . ?
N2 C25 H25B 111.0 . . ?
C24 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N3 C31 123.7(5) . . ?
C27 N3 C30 114.4(5) . . ?
C31 N3 C30 121.9(5) . . ?
O8 C27 N3 125.0(6) . . ?
O8 C27 C28 126.5(6) . . ?
N3 C27 C28 108.4(5) . . ?
C27 C28 C29 106.3(5) . . ?
C27 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 C28 105.6(5) . . ?
C30 C29 H29A 110.6 . . ?
C28 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
N3 C30 C29 105.2(5) . . ?
N3 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
N3 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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
Yb1 O3 2.216(3) 2_667 ?
Yb1 O1 2.244(3) 2_656 ?
Yb1 O2 2.262(3) . ?
Yb1 O5 2.272(3) 1_454 ?
Yb1 O6 2.290(3) 2_657 ?
Yb1 O4 2.301(3) 1_444 ?
Yb1 O7 2.321(3) . ?
Yb1 C14 3.181(5) 1_444 ?
Yb1 Yb1 4.2612(4) 2_556 ?
O1 C7 1.268(6) . ?
O1 Yb1 2.244(3) 2_656 ?
O2 C7 1.254(6) . ?
O3 C14 1.247(6) . ?
O3 Yb1 2.216(3) 2_667 ?
O4 C14 1.256(6) . ?
O4 Yb1 2.301(3) 1_666 ?
O5 C21 1.257(6) . ?
O5 Yb1 2.272(3) 1_656 ?
O6 C21 1.257(6) . ?
O6 Yb1 2.290(3) 2_657 ?
O7 C22 1.244(6) . ?
N1 C1 1.389(6) . ?
N1 C15 1.435(6) . ?
N1 C8 1.439(6) . ?
N2 C22 1.327(7) . ?
N2 C25 1.453(6) . ?
N2 C26 1.461(7) . ?
C1 C2 1.402(6) . ?
C1 C6 1.404(6) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 C7 1.496(6) . ?
C5 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C13 1.379(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(6) . ?
C11 C14 1.503(6) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 Yb1 3.181(5) 1_666 ?
C15 C16 1.384(7) . ?
C15 C20 1.394(7) . ?
C16 C17 1.388(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(6) . ?
C18 C21 1.513(6) . ?
C19 C20 1.392(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.499(7) . ?
C23 C24 1.508(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.517(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O8 C27 1.229(6) . ?
N3 C27 1.341(7) . ?
N3 C31 1.450(7) . ?
N3 C30 1.452(8) . ?
C27 C28 1.495(8) . ?
C28 C29 1.520(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.513(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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
C15 N1 C1 C2 159.4(5) . . . . ?
C8 N1 C1 C2 -14.8(7) . . . . ?
C15 N1 C1 C6 -21.3(8) . . . . ?
C8 N1 C1 C6 164.6(5) . . . . ?
N1 C1 C2 C3 178.1(5) . . . . ?
C6 C1 C2 C3 -1.2(7) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C2 C3 C4 C7 -176.9(4) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C7 C4 C5 C6 178.6(5) . . . . ?
C4 C5 C6 C1 -2.2(8) . . . . ?
N1 C1 C6 C5 -176.5(5) . . . . ?
C2 C1 C6 C5 2.9(8) . . . . ?
Yb1 O2 C7 O1 25.3(7) . . . . ?
Yb1 O2 C7 C4 -153.7(3) . . . . ?
Yb1 O1 C7 O2 85.1(6) 2_656 . . . ?
Yb1 O1 C7 C4 -95.9(5) 2_656 . . . ?
C5 C4 C7 O2 168.5(5) . . . . ?
C3 C4 C7 O2 -12.7(7) . . . . ?
C5 C4 C7 O1 -10.5(7) . . . . ?
C3 C4 C7 O1 168.3(4) . . . . ?
C1 N1 C8 C13 109.5(5) . . . . ?
C15 N1 C8 C13 -65.0(6) . . . . ?
C1 N1 C8 C9 -73.4(6) . . . . ?
C15 N1 C8 C9 112.1(5) . . . . ?
C13 C8 C9 C10 2.6(7) . . . . ?
N1 C8 C9 C10 -174.5(4) . . . . ?
C8 C9 C10 C11 -2.2(7) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C14 176.9(4) . . . . ?
C10 C11 C12 C13 2.2(7) . . . . ?
C14 C11 C12 C13 -175.0(4) . . . . ?
C9 C8 C13 C12 -0.7(7) . . . . ?
N1 C8 C13 C12 176.4(4) . . . . ?
C11 C12 C13 C8 -1.7(7) . . . . ?
Yb1 O3 C14 O4 -27.9(15) 2_667 . . . ?
Yb1 O3 C14 C11 150.8(10) 2_667 . . . ?
Yb1 O3 C14 Yb1 -19.3(12) 2_667 . . 1_666 ?
Yb1 O4 C14 O3 14.5(7) 1_666 . . . ?
Yb1 O4 C14 C11 -164.1(3) 1_666 . . . ?
C12 C11 C14 O3 -24.0(7) . . . . ?
C10 C11 C14 O3 158.9(4) . . . . ?
C12 C11 C14 O4 154.8(4) . . . . ?
C10 C11 C14 O4 -22.4(6) . . . . ?
C12 C11 C14 Yb1 134.9(5) . . . 1_666 ?
C10 C11 C14 Yb1 -42.2(9) . . . 1_666 ?
C1 N1 C15 C16 104.1(6) . . . . ?
C8 N1 C15 C16 -81.5(6) . . . . ?
C1 N1 C15 C20 -80.0(6) . . . . ?
C8 N1 C15 C20 94.5(6) . . . . ?
C20 C15 C16 C17 -1.6(8) . . . . ?
N1 C15 C16 C17 174.4(5) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C16 C17 C18 C19 2.7(8) . . . . ?
C16 C17 C18 C21 -177.2(5) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C21 C18 C19 C20 179.7(4) . . . . ?
C18 C19 C20 C15 -3.2(8) . . . . ?
C16 C15 C20 C19 4.1(7) . . . . ?
N1 C15 C20 C19 -171.9(4) . . . . ?
Yb1 O5 C21 O6 -12.0(8) 1_656 . . . ?
Yb1 O5 C21 C18 167.5(3) 1_656 . . . ?
Yb1 O6 C21 O5 -25.8(9) 2_657 . . . ?
Yb1 O6 C21 C18 154.7(4) 2_657 . . . ?
C17 C18 C21 O5 -9.2(7) . . . . ?
C19 C18 C21 O5 170.9(4) . . . . ?
C17 C18 C21 O6 170.3(5) . . . . ?
C19 C18 C21 O6 -9.5(7) . . . . ?
Yb1 O7 C22 N2 132.7(5) . . . . ?
Yb1 O7 C22 C23 -48.0(9) . . . . ?
C25 N2 C22 O7 -179.8(5) . . . . ?
C26 N2 C22 O7 -5.2(8) . . . . ?
C25 N2 C22 C23 0.8(7) . . . . ?
C26 N2 C22 C23 175.3(5) . . . . ?
O7 C22 C23 C24 -171.0(6) . . . . ?
N2 C22 C23 C24 8.4(7) . . . . ?
C22 C23 C24 C25 -13.7(8) . . . . ?
C22 N2 C25 C24 -9.5(7) . . . . ?
C26 N2 C25 C24 175.9(6) . . . . ?
C23 C24 C25 N2 13.9(8) . . . . ?
C31 N3 C27 O8 1.4(9) . . . . ?
C30 N3 C27 O8 -178.7(6) . . . . ?
C31 N3 C27 C28 -180.0(6) . . . . ?
C30 N3 C27 C28 0.0(7) . . . . ?
O8 C27 C28 C29 -179.0(6) . . . . ?
N3 C27 C28 C29 2.4(8) . . . . ?
C27 C28 C29 C30 -3.8(8) . . . . ?
C27 N3 C30 C29 -2.4(8) . . . . ?
C31 N3 C30 C29 177.5(5) . . . . ?
C28 C29 C30 N3 3.7(8) . . . . ?
