#------------------------------------------------------------------------------
#$Date: 2025-10-16 02:20:31 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/10/7251014.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_7251014
loop_
_publ_author_name
'Douib, Haiet'
'Lefeuvre, Bertrand'
'Flores Gonzalez, Jessica'
'Dorcet, Vincent'
'Pointillart, Fabrice'
_publ_section_title
;
 Versatility of the Methyl-Bipyrimidine-N-oxide Ligand for the Design of
 Lanthanide Single-Molecule Magnets
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00831J
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C33 H20 F9 N4 O7 S3 Yb'
_chemical_formula_sum            'C33 H20 F9 N4 O7 S3 Yb'
_chemical_formula_weight         1024.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.7474(18)
_cell_length_b                   10.9749(6)
_cell_length_c                   20.4309(12)
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.1367
_cell_measurement_theta_min      2.4279
_cell_measurement_wavelength     0.710730
_cell_volume                     7567.1(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.0430192
_diffrn_orient_matrix_UB_12      -0.0309158
_diffrn_orient_matrix_UB_13      -0.0182212
_diffrn_orient_matrix_UB_21      0.0104053
_diffrn_orient_matrix_UB_22      -0.0359998
_diffrn_orient_matrix_UB_23      0.0197889
_diffrn_orient_matrix_UB_31      -0.0796452
_diffrn_orient_matrix_UB_32      0.0119955
_diffrn_orient_matrix_UB_33      0.0124273
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35040
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       prism
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.065
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1227P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                4604
_reflns_number_total             8659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00831j2.cif
_cod_data_source_block           SL35
_cod_database_code               7251014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.64185(2) 0.33925(4) 0.50794(2) 0.03244(17) Uani 1 1 d . . . . .
S2 S 0.69418(10) 0.0194(3) 0.66009(15) 0.0551(8) Uani 1 1 d . . . . .
S3 S 0.59135(10) 0.6653(3) 0.36098(15) 0.0562(8) Uani 1 1 d . . . . .
S1 S 0.54395(10) 0.6937(3) 0.5387(2) 0.0703(10) Uani 1 1 d . . . . .
F7 F 0.6239(3) 0.0934(6) 0.2655(3) 0.077(2) Uani 1 1 d . . . . .
O5 O 0.6281(2) 0.1983(6) 0.4281(3) 0.0431(17) Uani 1 1 d . . . . .
O4 O 0.67904(19) 0.1938(6) 0.5572(3) 0.0371(16) Uani 1 1 d . . . . .
O1 O 0.5964(2) 0.2162(6) 0.5571(3) 0.0409(17) Uani 1 1 d . . . . .
O6 O 0.6218(2) 0.4473(6) 0.4187(3) 0.0404(17) Uani 1 1 d . . . . .
O3 O 0.6996(2) 0.3241(6) 0.4483(3) 0.0397(16) Uani 1 1 d . . . . .
O7 O 0.67677(19) 0.5152(6) 0.5225(3) 0.0389(16) Uani 1 1 d . . . . .
O2 O 0.5894(2) 0.4660(6) 0.5377(3) 0.0414(17) Uani 1 1 d . . . . .
F9 F 0.5978(3) 0.0113(6) 0.3517(3) 0.079(2) Uani 1 1 d . . . . .
N1 N 0.6503(2) 0.3935(7) 0.6335(4) 0.0348(19) Uani 1 1 d . . . . .
F8 F 0.6615(3) 0.0284(6) 0.3436(4) 0.083(2) Uani 1 1 d . . . . .
F3 F 0.5627(3) 0.0570(7) 0.6461(4) 0.100(3) Uani 1 1 d . . . . .
F5 F 0.7806(2) 0.1767(8) 0.3808(4) 0.094(3) Uani 1 1 d . . . . .
F6 F 0.7341(2) 0.2673(10) 0.3303(3) 0.109(3) Uani 1 1 d . . . . .
F2 F 0.5055(3) 0.1205(7) 0.6192(6) 0.132(4) Uani 1 1 d . . . . .
N2 N 0.6774(3) 0.5323(8) 0.7125(4) 0.052(2) Uani 1 1 d . . . . .
F1 F 0.5427(3) 0.0285(8) 0.5481(6) 0.124(4) Uani 1 1 d . . . . .
N3 N 0.6352(3) 0.7123(8) 0.6425(4) 0.043(2) Uani 1 1 d . . . . .
F4 F 0.7726(3) 0.3601(8) 0.3907(5) 0.106(3) Uani 1 1 d . . . . .
N4 N 0.6612(2) 0.6127(8) 0.5493(4) 0.0379(19) Uani 1 1 d . . . . .
C31 C 0.6540(3) 0.3046(9) 0.6767(5) 0.041(3) Uani 1 1 d . . . . .
H31 H 0.645349 0.224791 0.665649 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5556(3) 0.4509(8) 0.5607(4) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.5398(3) 0.3373(9) 0.5787(5) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.513260 0.333703 0.593893 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6602(3) 0.5056(9) 0.6553(4) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.6250(3) 0.2043(10) 0.3668(5) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.7400(3) -0.0753(9) 0.5767(5) 0.040(3) Uani 1 1 d . . . . .
H16 H 0.755499 -0.088432 0.538564 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7250(3) 0.2402(9) 0.4432(4) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.7079(3) 0.1253(8) 0.5405(5) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.6516(3) 0.6140(9) 0.6141(5) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.6128(3) 0.4259(10) 0.3606(5) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.5616(3) 0.2298(10) 0.5753(5) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.6175(3) 0.3088(10) 0.3305(5) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.615405 0.302464 0.284287 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5942(3) 0.5247(10) 0.3238(5) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.5752(3) 0.5264(10) 0.2616(5) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.573134 0.458589 0.232921 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7305(3) 0.1410(9) 0.4833(5) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.749972 0.081997 0.472140 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7168(3) 0.0224(8) 0.5851(5) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.6275(4) 0.0839(11) 0.3315(6) 0.058(3) Uani 1 1 d . . . . .
C11 C 0.7521(4) 0.2603(11) 0.3853(6) 0.053(3) Uani 1 1 d . . . . .
C33 C 0.6816(4) 0.4409(10) 0.7542(5) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.692755 0.455575 0.796209 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5311(3) 0.5598(9) 0.5715(5) 0.044(3) Uani 1 1 d . . . . .
C32 C 0.6701(4) 0.3260(11) 0.7376(5) 0.053(3) Uani 1 1 d . . . . .
H32 H 0.673237 0.260869 0.767782 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7392(3) -0.1572(9) 0.6303(6) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.753254 -0.232216 0.631663 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7159(4) -0.1150(10) 0.6794(6) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.712264 -0.156006 0.719876 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6545(3) 0.7108(10) 0.5117(5) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.660696 0.709223 0.466368 0.048 Uiso 1 1 calc R U . . .
C1 C 0.5424(4) 0.1115(12) 0.5986(8) 0.067(4) Uani 1 1 d . . . . .
C37 C 0.6386(3) 0.8141(10) 0.5398(5) 0.046(3) Uani 1 1 d . . . . .
C28 C 0.5662(4) 0.7262(13) 0.2974(6) 0.067(4) Uani 1 1 d . . . . .
H28 H 0.557617 0.808532 0.295634 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5598(4) 0.6433(12) 0.2488(7) 0.068(4) Uani 1 1 d . . . . .
H27 H 0.546040 0.662737 0.209540 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4954(3) 0.5680(9) 0.6086(7) 0.071(4) Uani 1 1 d . . . . .
H6 H 0.482821 0.501339 0.629836 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6288(4) 0.8091(10) 0.6044(6) 0.053(3) Uani 1 1 d . . . . .
H36 H 0.616726 0.878668 0.623507 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6296(4) 0.9244(11) 0.4969(6) 0.063(4) Uani 1 1 d . . . . .
H39A H 0.605331 0.909463 0.471915 0.095 Uiso 1 1 calc R U . . .
H39B H 0.651717 0.938115 0.466611 0.095 Uiso 1 1 calc R U . . .
H39C H 0.626094 0.996478 0.524588 0.095 Uiso 1 1 calc R U . . .
C8 C 0.5048(4) 0.7675(12) 0.5702(8) 0.086(5) Uani 1 1 d . . . . .
H8 H 0.498968 0.851152 0.563137 0.103 Uiso 1 1 calc R U . . .
C7 C 0.4815(4) 0.6867(13) 0.6092(11) 0.115(7) Uani 1 1 d . . . . .
H7 H 0.458830 0.711851 0.633136 0.138 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 Yb1 O6 152.5(2) . . ?
O4 Yb1 O1 76.1(2) . . ?
O6 Yb1 O1 117.5(2) . . ?
O4 Yb1 O7 104.6(2) . . ?
O6 Yb1 O7 79.5(2) . . ?
O1 Yb1 O7 142.4(2) . . ?
O4 Yb1 O5 87.3(2) . . ?
O6 Yb1 O5 73.9(2) . . ?
O1 Yb1 O5 77.1(2) . . ?
O7 Yb1 O5 140.1(2) . . ?
O4 Yb1 O3 73.5(2) . . ?
O6 Yb1 O3 82.3(2) . . ?
O1 Yb1 O3 139.5(2) . . ?
O7 Yb1 O3 72.1(2) . . ?
O5 Yb1 O3 75.3(2) . . ?
O4 Yb1 O2 136.4(2) . . ?
O6 Yb1 O2 70.9(2) . . ?
O1 Yb1 O2 74.2(2) . . ?
O7 Yb1 O2 81.6(2) . . ?
O5 Yb1 O2 115.7(2) . . ?
O3 Yb1 O2 145.4(2) . . ?
O4 Yb1 N1 70.6(2) . . ?
O6 Yb1 N1 133.6(2) . . ?
O1 Yb1 N1 77.2(2) . . ?
O7 Yb1 N1 68.2(2) . . ?
O5 Yb1 N1 149.5(2) . . ?
O3 Yb1 N1 115.9(2) . . ?
O2 Yb1 N1 72.2(2) . . ?
C18 S2 C15 91.8(5) . . ?
C28 S3 C25 92.4(6) . . ?
C5 S1 C8 93.8(7) . . ?
C22 O5 Yb1 133.5(7) . . ?
C14 O4 Yb1 135.9(6) . . ?
C2 O1 Yb1 134.3(7) . . ?
C24 O6 Yb1 137.4(6) . . ?
C12 O3 Yb1 132.1(6) . . ?
N4 O7 Yb1 122.5(5) . . ?
C4 O2 Yb1 135.7(6) . . ?
C31 N1 C34 115.4(8) . . ?
C31 N1 Yb1 119.4(7) . . ?
C34 N1 Yb1 123.4(6) . . ?
C33 N2 C34 116.3(9) . . ?
C36 N3 C35 116.9(9) . . ?
O7 N4 C38 118.9(8) . . ?
O7 N4 C35 120.6(8) . . ?
C38 N4 C35 120.5(9) . . ?
N1 C31 C32 121.0(10) . . ?
N1 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
O2 C4 C3 124.3(9) . . ?
O2 C4 C5 117.6(8) . . ?
C3 C4 C5 118.1(9) . . ?
C2 C3 C4 122.7(9) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N2 C34 N1 126.6(9) . . ?
N2 C34 C35 113.9(9) . . ?
N1 C34 C35 119.5(8) . . ?
O5 C22 C23 126.1(10) . . ?
O5 C22 C21 115.2(10) . . ?
C23 C22 C21 118.6(10) . . ?
C15 C16 C17 113.5(9) . . ?
C15 C16 H16 123.3 . . ?
C17 C16 H16 123.3 . . ?
O3 C12 C13 128.3(9) . . ?
O3 C12 C11 111.7(9) . . ?
C13 C12 C11 120.0(9) . . ?
O4 C14 C13 124.3(9) . . ?
O4 C14 C15 116.0(9) . . ?
C13 C14 C15 119.6(9) . . ?
N3 C35 N4 121.7(9) . . ?
N3 C35 C34 118.6(9) . . ?
N4 C35 C34 119.7(9) . . ?
O6 C24 C23 123.4(9) . . ?
O6 C24 C25 117.0(10) . . ?
C23 C24 C25 119.4(9) . . ?
O1 C2 C3 128.0(10) . . ?
O1 C2 C1 113.1(10) . . ?
C3 C2 C1 118.8(10) . . ?
C22 C23 C24 122.1(9) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C26 C25 C24 131.6(10) . . ?
C26 C25 S3 110.9(8) . . ?
C24 C25 S3 117.4(8) . . ?
C27 C26 C25 110.2(10) . . ?
C27 C26 H26 124.9 . . ?
C25 C26 H26 124.9 . . ?
C12 C13 C14 121.2(9) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C16 C15 C14 130.6(10) . . ?
C16 C15 S2 111.1(8) . . ?
C14 C15 S2 118.3(7) . . ?
F8 C21 F9 108.5(10) . . ?
F8 C21 F7 107.4(10) . . ?
F9 C21 F7 106.4(10) . . ?
F8 C21 C22 111.3(10) . . ?
F9 C21 C22 109.3(10) . . ?
F7 C21 C22 113.7(10) . . ?
F6 C11 F4 106.1(11) . . ?
F6 C11 F5 108.9(10) . . ?
F4 C11 F5 101.6(11) . . ?
F6 C11 C12 114.2(10) . . ?
F4 C11 C12 112.2(9) . . ?
F5 C11 C12 113.0(10) . . ?
N2 C33 C32 120.6(9) . . ?
N2 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C6 C5 C4 127.3(9) . . ?
C6 C5 S1 112.1(8) . . ?
C4 C5 S1 120.6(8) . . ?
C33 C32 C31 119.7(10) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C18 C17 C16 111.4(9) . . ?
C18 C17 H17 124.3 . . ?
C16 C17 H17 124.3 . . ?
C17 C18 S2 112.1(8) . . ?
C17 C18 H18 123.9 . . ?
S2 C18 H18 123.9 . . ?
N4 C38 C37 119.2(10) . . ?
N4 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
F2 C1 F3 106.8(12) . . ?
F2 C1 F1 107.3(12) . . ?
F3 C1 F1 104.2(11) . . ?
F2 C1 C2 115.9(11) . . ?
F3 C1 C2 112.9(10) . . ?
F1 C1 C2 109.0(11) . . ?
C36 C37 C38 117.6(10) . . ?
C36 C37 C39 122.7(10) . . ?
C38 C37 C39 119.4(10) . . ?
C27 C28 S3 112.1(10) . . ?
C27 C28 H28 123.9 . . ?
S3 C28 H28 123.9 . . ?
C28 C27 C26 114.4(11) . . ?
C28 C27 H27 122.8 . . ?
C26 C27 H27 122.8 . . ?
C7 C6 C5 110.4(11) . . ?
C7 C6 H6 124.8 . . ?
C5 C6 H6 124.8 . . ?
N3 C36 C37 124.0(10) . . ?
N3 C36 H36 118.0 . . ?
C37 C36 H36 118.0 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C8 S1 110.3(10) . . ?
C7 C8 H8 124.9 . . ?
S1 C8 H8 124.9 . . ?
C6 C7 C8 113.2(13) . . ?
C6 C7 H7 123.4 . . ?
C8 C7 H7 123.4 . . ?
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 O4 2.266(6) . ?
Yb1 O6 2.278(6) . ?
Yb1 O1 2.277(7) . ?
Yb1 O7 2.281(6) . ?
Yb1 O5 2.295(7) . ?
Yb1 O3 2.304(6) . ?
Yb1 O2 2.331(7) . ?
Yb1 N1 2.649(8) . ?
S2 C18 1.694(11) . ?
S2 C15 1.711(10) . ?
S3 C28 1.689(12) . ?
S3 C25 1.724(11) . ?
S1 C5 1.672(11) . ?
S1 C8 1.678(14) . ?
F7 C21 1.358(13) . ?
O5 C22 1.258(11) . ?
O4 C14 1.277(11) . ?
O1 C2 1.241(12) . ?
O6 C24 1.247(11) . ?
O3 C12 1.262(11) . ?
O7 N4 1.313(10) . ?
O2 C4 1.246(11) . ?
F9 C21 1.346(15) . ?
N1 C31 1.322(12) . ?
N1 C34 1.351(12) . ?
F8 C21 1.322(14) . ?
F3 C1 1.330(15) . ?
F5 C11 1.332(12) . ?
F6 C11 1.278(13) . ?
F2 C1 1.317(14) . ?
N2 C33 1.325(13) . ?
N2 C34 1.336(12) . ?
F1 C1 1.376(16) . ?
N3 C36 1.334(13) . ?
N3 C35 1.344(12) . ?
F4 C11 1.301(14) . ?
N4 C38 1.341(13) . ?
N4 C35 1.363(12) . ?
C31 C32 1.378(14) . ?
C31 H31 0.9500 . ?
C4 C3 1.404(13) . ?
C4 C5 1.469(13) . ?
C3 C2 1.391(13) . ?
C3 H3 0.9500 . ?
C34 C35 1.487(13) . ?
C22 C23 1.389(14) . ?
C22 C21 1.508(15) . ?
C16 C15 1.339(12) . ?
C16 C17 1.416(14) . ?
C16 H16 0.9500 . ?
C12 C13 1.375(13) . ?
C12 C11 1.512(14) . ?
C14 C13 1.407(14) . ?
C14 C15 1.483(13) . ?
C24 C23 1.433(14) . ?
C24 C25 1.462(13) . ?
C2 C1 1.527(15) . ?
C23 H23 0.9500 . ?
C25 C26 1.423(14) . ?
C26 C27 1.408(15) . ?
C26 H26 0.9500 . ?
C13 H13 0.9500 . ?
C33 C32 1.363(15) . ?
C33 H33 0.9500 . ?
C5 C6 1.428(15) . ?
C32 H32 0.9500 . ?
C17 C18 1.355(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C38 C37 1.379(15) . ?
C38 H38 0.9500 . ?
C37 C36 1.363(15) . ?
C37 C39 1.525(15) . ?
C28 C27 1.365(17) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C6 C7 1.384(16) . ?
C6 H6 0.9500 . ?
C36 H36 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C8 C7 1.43(2) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
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
Yb1 O7 N4 C38 -110.6(8) . . . . ?
Yb1 O7 N4 C35 68.9(10) . . . . ?
C34 N1 C31 C32 -5.2(14) . . . . ?
Yb1 N1 C31 C32 160.0(8) . . . . ?
Yb1 O2 C4 C3 3.0(16) . . . . ?
Yb1 O2 C4 C5 -179.0(6) . . . . ?
O2 C4 C3 C2 3.0(17) . . . . ?
C5 C4 C3 C2 -175.0(9) . . . . ?
C33 N2 C34 N1 -6.7(16) . . . . ?
C33 N2 C34 C35 172.5(9) . . . . ?
C31 N1 C34 N2 8.2(15) . . . . ?
Yb1 N1 C34 N2 -156.4(8) . . . . ?
C31 N1 C34 C35 -171.0(9) . . . . ?
Yb1 N1 C34 C35 24.4(12) . . . . ?
Yb1 O5 C22 C23 -21.1(17) . . . . ?
Yb1 O5 C22 C21 162.6(8) . . . . ?
Yb1 O3 C12 C13 -16.2(15) . . . . ?
Yb1 O3 C12 C11 165.5(7) . . . . ?
Yb1 O4 C14 C13 13.0(15) . . . . ?
Yb1 O4 C14 C15 -166.1(6) . . . . ?
C36 N3 C35 N4 -0.1(15) . . . . ?
C36 N3 C35 C34 178.2(9) . . . . ?
O7 N4 C35 N3 -179.4(8) . . . . ?
C38 N4 C35 N3 0.1(15) . . . . ?
O7 N4 C35 C34 2.3(14) . . . . ?
C38 N4 C35 C34 -178.2(9) . . . . ?
N2 C34 C35 N3 -44.7(13) . . . . ?
N1 C34 C35 N3 134.6(10) . . . . ?
N2 C34 C35 N4 133.6(10) . . . . ?
N1 C34 C35 N4 -47.1(14) . . . . ?
Yb1 O6 C24 C23 -7.1(17) . . . . ?
Yb1 O6 C24 C25 168.7(7) . . . . ?
Yb1 O1 C2 C3 -9.5(17) . . . . ?
Yb1 O1 C2 C1 172.9(8) . . . . ?
C4 C3 C2 O1 0.2(18) . . . . ?
C4 C3 C2 C1 177.6(11) . . . . ?
O5 C22 C23 C24 0.8(18) . . . . ?
C21 C22 C23 C24 177.0(11) . . . . ?
O6 C24 C23 C22 13.0(18) . . . . ?
C25 C24 C23 C22 -162.7(10) . . . . ?
O6 C24 C25 C26 -169.2(11) . . . . ?
C23 C24 C25 C26 6.8(17) . . . . ?
O6 C24 C25 S3 6.9(13) . . . . ?
C23 C24 C25 S3 -177.1(8) . . . . ?
C28 S3 C25 C26 -0.3(9) . . . . ?
C28 S3 C25 C24 -177.1(9) . . . . ?
C24 C25 C26 C27 176.6(11) . . . . ?
S3 C25 C26 C27 0.3(12) . . . . ?
O3 C12 C13 C14 -3.5(17) . . . . ?
C11 C12 C13 C14 174.7(10) . . . . ?
O4 C14 C13 C12 5.7(16) . . . . ?
C15 C14 C13 C12 -175.3(9) . . . . ?
C17 C16 C15 C14 -177.0(10) . . . . ?
C17 C16 C15 S2 1.7(11) . . . . ?
O4 C14 C15 C16 167.6(10) . . . . ?
C13 C14 C15 C16 -11.5(16) . . . . ?
O4 C14 C15 S2 -11.0(12) . . . . ?
C13 C14 C15 S2 169.9(8) . . . . ?
C18 S2 C15 C16 -0.5(8) . . . . ?
C18 S2 C15 C14 178.3(8) . . . . ?
O5 C22 C21 F8 -58.8(14) . . . . ?
C23 C22 C21 F8 124.6(11) . . . . ?
O5 C22 C21 F9 61.1(13) . . . . ?
C23 C22 C21 F9 -115.6(11) . . . . ?
O5 C22 C21 F7 179.7(10) . . . . ?
C23 C22 C21 F7 3.1(17) . . . . ?
O3 C12 C11 F6 -58.4(13) . . . . ?
C13 C12 C11 F6 123.1(12) . . . . ?
O3 C12 C11 F4 62.3(13) . . . . ?
C13 C12 C11 F4 -116.2(12) . . . . ?
O3 C12 C11 F5 176.5(9) . . . . ?
C13 C12 C11 F5 -2.1(15) . . . . ?
C34 N2 C33 C32 2.3(17) . . . . ?
O2 C4 C5 C6 -166.5(11) . . . . ?
C3 C4 C5 C6 11.6(17) . . . . ?
O2 C4 C5 S1 13.5(13) . . . . ?
C3 C4 C5 S1 -168.3(8) . . . . ?
C8 S1 C5 C6 0.1(11) . . . . ?
C8 S1 C5 C4 180.0(9) . . . . ?
N2 C33 C32 C31 0.0(18) . . . . ?
N1 C31 C32 C33 1.6(17) . . . . ?
C15 C16 C17 C18 -2.3(14) . . . . ?
C16 C17 C18 S2 1.8(13) . . . . ?
C15 S2 C18 C17 -0.8(9) . . . . ?
O7 N4 C38 C37 -179.1(9) . . . . ?
C35 N4 C38 C37 1.4(15) . . . . ?
O1 C2 C1 F2 179.3(12) . . . . ?
C3 C2 C1 F2 1.6(19) . . . . ?
O1 C2 C1 F3 55.7(15) . . . . ?
C3 C2 C1 F3 -122.1(12) . . . . ?
O1 C2 C1 F1 -59.6(14) . . . . ?
C3 C2 C1 F1 122.6(12) . . . . ?
N4 C38 C37 C36 -2.8(16) . . . . ?
N4 C38 C37 C39 -177.8(10) . . . . ?
C25 S3 C28 C27 0.2(11) . . . . ?
S3 C28 C27 C26 0.0(16) . . . . ?
C25 C26 C27 C28 -0.1(16) . . . . ?
C4 C5 C6 C7 178.1(13) . . . . ?
S1 C5 C6 C7 -2.0(17) . . . . ?
C35 N3 C36 C37 -1.5(17) . . . . ?
C38 C37 C36 N3 2.9(18) . . . . ?
C39 C37 C36 N3 177.8(11) . . . . ?
C5 S1 C8 C7 1.8(13) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
S1 C8 C7 C6 -3(2) . . . . ?
