#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:36:53 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715361.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_7715361
loop_
_publ_author_name
'Zgrabik, Joshua C.'
'Bhuniya, Balaka'
'Branstad Phillips, Thomas'
'Barroso, Jorge'
'Vlaisavljevich, Bess'
'Daly, Scott R.'
_publ_section_title
;
 Volatile lanthanide complexes with fluorinated heptadentate ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2998
_journal_page_last               3009
_journal_paper_doi               10.1039/d3dt04198k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H15 F18 N4 O3 Yb'
_chemical_formula_sum            'C21 H15 F18 N4 O3 Yb'
_chemical_formula_weight         886.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-12-12 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.043(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1775(18)
_cell_length_b                   10.2981(10)
_cell_length_c                   17.0455(17)
_cell_measurement_reflns_used    36260
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.383
_cell_volume                     2866.8(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex'
_diffrn_measurement_method       'CCD Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.318
_diffrn_reflns_theta_min         2.660
_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.7414.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_description       'colorless plate-like'
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00077(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0372
_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)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4094
_reflns_number_total             5785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04198k2.cif
_cod_data_source_block           dal2071
_cod_database_code               7715361
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.477
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C21(H21A,H21B), C22(H22A,H22B), C31(H31A,
 H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C24(H24), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.25424(2) 0.64519(2) 0.43405(2) 0.02067(9) Uani 1 1 d . . . . .
F11 F 0.1462(3) 1.0018(4) 0.2700(3) 0.0711(12) Uani 1 1 d . . . . .
F12 F 0.0552(3) 1.0615(4) 0.3080(2) 0.0846(15) Uani 1 1 d . . . . .
F13 F 0.0283(2) 0.9183(4) 0.2095(2) 0.0666(11) Uani 1 1 d . . . . .
F14 F 0.0222(2) 0.8799(3) 0.5296(2) 0.0526(10) Uani 1 1 d . . . . .
F15 F -0.0034(2) 0.6775(3) 0.5093(2) 0.0473(9) Uani 1 1 d . . . . .
F16 F 0.10389(19) 0.7441(3) 0.62035(19) 0.0405(8) Uani 1 1 d . . . . .
F21 F 0.4475(2) 1.0663(4) 0.5494(3) 0.0895(15) Uani 1 1 d . . . . .
F22 F 0.3295(3) 1.0567(3) 0.4458(3) 0.0702(12) Uani 1 1 d . . . . .
F23 F 0.3440(3) 1.0728(3) 0.5759(2) 0.0695(12) Uani 1 1 d . . . . .
F24 F 0.5948(2) 0.7040(4) 0.6476(2) 0.0608(11) Uani 1 1 d . . . . .
F25 F 0.55548(19) 0.5118(3) 0.60116(19) 0.0415(8) Uani 1 1 d . . . . .
F26 F 0.5454(2) 0.5819(3) 0.7148(2) 0.0516(10) Uani 1 1 d . . . . .
F31 F 0.3614(3) 0.9110(3) 0.2915(2) 0.0650(11) Uani 1 1 d . . . . .
F32 F 0.3494(2) 0.7989(4) 0.1834(2) 0.0672(12) Uani 1 1 d . . . . .
F33 F 0.4474(2) 0.7630(4) 0.3080(3) 0.0689(12) Uani 1 1 d . . . . .
F34 F 0.1879(2) 0.4466(4) 0.0960(2) 0.0732(13) Uani 1 1 d . . . . .
F35 F 0.2315(2) 0.2928(4) 0.1910(2) 0.0647(11) Uani 1 1 d . . . . .
F36 F 0.1129(2) 0.3768(3) 0.1536(2) 0.0571(10) Uani 1 1 d . . . . .
O1 O 0.1539(2) 0.7613(3) 0.3381(2) 0.0297(9) Uani 1 1 d . . . . .
O2 O 0.3006(2) 0.8241(3) 0.5073(2) 0.0242(8) Uani 1 1 d . . . . .
O3 O 0.3271(2) 0.7058(3) 0.3676(2) 0.0275(9) Uani 1 1 d . . . . .
N1 N 0.1539(3) 0.6566(4) 0.4921(3) 0.0255(10) Uani 1 1 d . . . . .
N2 N 0.3881(3) 0.5874(4) 0.5467(2) 0.0206(10) Uani 1 1 d . . . . .
N3 N 0.2230(3) 0.4879(4) 0.3177(3) 0.0263(10) Uani 1 1 d . . . . .
N4 N 0.2449(3) 0.4290(4) 0.4924(3) 0.0237(10) Uani 1 1 d . . . . .
C11 C 0.1705(3) 0.4237(5) 0.5078(3) 0.0300(13) Uani 1 1 d . . . . .
H11A H 0.174874 0.348934 0.546125 0.036 Uiso 1 1 calc R U . . .
H11B H 0.121777 0.410040 0.451466 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1595(3) 0.5468(5) 0.5497(3) 0.0292(13) Uani 1 1 d . . . . .
H12A H 0.108938 0.541274 0.557958 0.035 Uiso 1 1 calc R U . . .
H12B H 0.206524 0.559183 0.607583 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1056(3) 0.7549(5) 0.4821(3) 0.0262(13) Uani 1 1 d . . . . .
C14 C 0.0912(3) 0.8567(5) 0.4209(3) 0.0298(13) Uani 1 1 d . . . . .
H14 H 0.064781 0.933209 0.426659 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1136(3) 0.8501(5) 0.3538(3) 0.0293(13) Uani 1 1 d . . . . .
C16 C 0.0864(4) 0.9593(6) 0.2856(4) 0.0427(16) Uani 1 1 d . . . . .
C17 C 0.0573(4) 0.7643(5) 0.5349(4) 0.0331(14) Uani 1 1 d . . . . .
C21 C 0.3191(3) 0.4048(5) 0.5757(3) 0.0298(14) Uani 1 1 d . . . . .
H21A H 0.322962 0.310836 0.589281 0.036 Uiso 1 1 calc R U . . .
H21B H 0.313682 0.451717 0.623619 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3967(3) 0.4484(5) 0.5712(3) 0.0285(13) Uani 1 1 d . . . . .
H22A H 0.444384 0.435963 0.628600 0.034 Uiso 1 1 calc R U . . .
H22B H 0.405553 0.396331 0.527256 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4505(3) 0.6659(5) 0.5782(3) 0.0244(12) Uani 1 1 d . . . . .
C24 C 0.4440(3) 0.8027(5) 0.5647(3) 0.0285(13) Uani 1 1 d . . . . .
H24 H 0.493112 0.849927 0.578697 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3726(3) 0.8704(5) 0.5331(3) 0.0263(13) Uani 1 1 d . . . . .
C26 C 0.3739(4) 1.0156(6) 0.5276(4) 0.0429(16) Uani 1 1 d . . . . .
C27 C 0.5374(4) 0.6161(5) 0.6359(4) 0.0368(15) Uani 1 1 d . . . . .
C31 C 0.2375(3) 0.3262(5) 0.4272(3) 0.0337(15) Uani 1 1 d . . . . .
H31A H 0.213035 0.247134 0.439115 0.040 Uiso 1 1 calc R U . . .
H31B H 0.292689 0.303409 0.433392 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1848(4) 0.3717(5) 0.3346(3) 0.0364(15) Uani 1 1 d . . . . .
H32A H 0.180322 0.302125 0.292666 0.044 Uiso 1 1 calc R U . . .
H32B H 0.128996 0.392785 0.327400 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2284(3) 0.5035(6) 0.2442(3) 0.0333(14) Uani 1 1 d . . . . .
C34 C 0.2721(3) 0.6083(5) 0.2285(3) 0.0339(14) Uani 1 1 d . . . . .
H34 H 0.268643 0.617321 0.171510 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3178(3) 0.6943(5) 0.2897(3) 0.0252(13) Uani 1 1 d . . . . .
C36 C 0.3693(4) 0.7924(6) 0.2680(4) 0.0392(15) Uani 1 1 d . . . . .
C37 C 0.1906(4) 0.4044(7) 0.1711(4) 0.0489(18) 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'
H H 0.0000 0.0000 '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'
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
O1 Yb1 N1 75.54(13) . . ?
O1 Yb1 N2 160.47(13) . . ?
O1 Yb1 N3 86.26(13) . . ?
O1 Yb1 N4 127.52(13) . . ?
O1 Yb1 C15 18.92(12) . . ?
O1 Yb1 C25 98.53(14) . . ?
O1 Yb1 C35 78.59(12) . . ?
O2 Yb1 O1 87.25(12) . . ?
O2 Yb1 O3 83.43(12) . . ?
O2 Yb1 N1 84.04(13) . . ?
O2 Yb1 N2 75.63(12) . . ?
O2 Yb1 N3 157.86(13) . . ?
O2 Yb1 N4 127.46(12) . . ?
O2 Yb1 C15 73.52(13) . . ?
O2 Yb1 C25 19.27(13) . . ?
O2 Yb1 C35 97.39(13) . . ?
O3 Yb1 O1 87.26(12) . . ?
O3 Yb1 N1 159.14(13) . . ?
O3 Yb1 N2 81.61(13) . . ?
O3 Yb1 N3 75.14(13) . . ?
O3 Yb1 N4 129.17(13) . . ?
O3 Yb1 C15 98.39(13) . . ?
O3 Yb1 C25 68.60(13) . . ?
O3 Yb1 C35 16.84(13) . . ?
N1 Yb1 N4 71.55(13) . . ?
N1 Yb1 C15 61.98(13) . . ?
N1 Yb1 C25 101.94(14) . . ?
N1 Yb1 C35 154.00(13) . . ?
N2 Yb1 N1 111.21(13) . . ?
N2 Yb1 N3 106.11(13) . . ?
N2 Yb1 N4 71.49(13) . . ?
N2 Yb1 C15 148.92(13) . . ?
N2 Yb1 C25 62.47(13) . . ?
N2 Yb1 C35 94.16(13) . . ?
N3 Yb1 N1 114.63(14) . . ?
N3 Yb1 N4 72.27(13) . . ?
N3 Yb1 C15 103.85(14) . . ?
N3 Yb1 C25 143.08(14) . . ?
N3 Yb1 C35 60.56(14) . . ?
N4 Yb1 C15 126.55(14) . . ?
N4 Yb1 C25 127.31(13) . . ?
N4 Yb1 C35 124.45(13) . . ?
C15 Yb1 C35 93.38(13) . . ?
C25 Yb1 C15 88.39(14) . . ?
C25 Yb1 C35 84.38(14) . . ?
C15 O1 Yb1 127.0(3) . . ?
C25 O2 Yb1 126.5(3) . . ?
C35 O3 Yb1 133.3(3) . . ?
C12 N1 Yb1 113.0(3) . . ?
C13 N1 Yb1 124.6(3) . . ?
C13 N1 C12 122.1(4) . . ?
C22 N2 Yb1 114.0(3) . . ?
C23 N2 Yb1 124.5(3) . . ?
C23 N2 C22 121.2(4) . . ?
C32 N3 Yb1 110.1(3) . . ?
C33 N3 Yb1 127.7(4) . . ?
C33 N3 C32 121.8(4) . . ?
C11 N4 Yb1 109.4(3) . . ?
C11 N4 C21 109.8(4) . . ?
C11 N4 C31 108.2(4) . . ?
C21 N4 Yb1 110.0(3) . . ?
C21 N4 C31 109.7(4) . . ?
C31 N4 Yb1 109.7(3) . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
N4 C11 C12 111.8(4) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N1 C12 C11 108.3(4) . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N1 C13 C14 124.6(5) . . ?
N1 C13 C17 120.4(5) . . ?
C14 C13 C17 114.9(5) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.2(5) . . ?
C15 C14 H14 118.4 . . ?
O1 C15 Yb1 34.0(2) . . ?
O1 C15 C14 128.3(5) . . ?
O1 C15 C16 113.1(5) . . ?
C14 C15 Yb1 98.8(3) . . ?
C14 C15 C16 118.6(5) . . ?
C16 C15 Yb1 139.1(4) . . ?
F11 C16 F12 107.0(6) . . ?
F11 C16 F13 106.4(5) . . ?
F11 C16 C15 112.3(5) . . ?
F12 C16 F13 106.0(5) . . ?
F12 C16 C15 113.6(5) . . ?
F13 C16 C15 111.1(5) . . ?
F14 C17 F15 105.8(5) . . ?
F14 C17 F16 105.5(4) . . ?
F14 C17 C13 113.7(5) . . ?
F15 C17 F16 106.8(4) . . ?
F15 C17 C13 112.0(4) . . ?
F16 C17 C13 112.5(4) . . ?
N4 C21 H21A 109.2 . . ?
N4 C21 H21B 109.2 . . ?
N4 C21 C22 112.1(4) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N2 C22 C21 108.4(4) . . ?
N2 C22 H22A 110.0 . . ?
N2 C22 H22B 110.0 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
N2 C23 C24 123.5(5) . . ?
N2 C23 C27 121.5(5) . . ?
C24 C23 C27 115.0(5) . . ?
C23 C24 H24 117.7 . . ?
C25 C24 C23 124.6(5) . . ?
C25 C24 H24 117.7 . . ?
O2 C25 Yb1 34.3(2) . . ?
O2 C25 C24 126.9(5) . . ?
O2 C25 C26 113.2(5) . . ?
C24 C25 Yb1 98.3(3) . . ?
C24 C25 C26 119.8(5) . . ?
C26 C25 Yb1 137.5(4) . . ?
F21 C26 F22 103.9(5) . . ?
F21 C26 C25 114.7(5) . . ?
F22 C26 C25 111.2(5) . . ?
F23 C26 F21 107.0(5) . . ?
F23 C26 F22 106.7(5) . . ?
F23 C26 C25 112.8(5) . . ?
F24 C27 F25 106.5(5) . . ?
F24 C27 F26 107.3(5) . . ?
F24 C27 C23 112.9(5) . . ?
F25 C27 F26 107.2(4) . . ?
F25 C27 C23 111.6(5) . . ?
F26 C27 C23 111.1(5) . . ?
N4 C31 H31A 109.4 . . ?
N4 C31 H31B 109.4 . . ?
N4 C31 C32 111.3(4) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
N3 C32 C31 108.5(4) . . ?
N3 C32 H32A 110.0 . . ?
N3 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
N3 C33 C34 123.5(5) . . ?
N3 C33 C37 120.4(5) . . ?
C34 C33 C37 116.1(5) . . ?
C33 C34 H34 118.1 . . ?
C35 C34 C33 123.8(5) . . ?
C35 C34 H34 118.1 . . ?
O3 C35 Yb1 29.8(2) . . ?
O3 C35 C34 128.9(5) . . ?
O3 C35 C36 112.2(5) . . ?
C34 C35 Yb1 100.7(3) . . ?
C34 C35 C36 118.9(5) . . ?
C36 C35 Yb1 139.5(4) . . ?
F31 C36 F32 105.8(5) . . ?
F31 C36 C35 112.3(5) . . ?
F32 C36 C35 113.2(5) . . ?
F33 C36 F31 107.1(5) . . ?
F33 C36 F32 107.1(5) . . ?
F33 C36 C35 111.0(5) . . ?
F34 C37 F36 105.3(5) . . ?
F34 C37 C33 112.4(6) . . ?
F35 C37 F34 107.9(5) . . ?
F35 C37 F36 106.9(6) . . ?
F35 C37 C33 111.7(5) . . ?
F36 C37 C33 112.1(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 O1 2.193(3) . ?
Yb1 O2 2.177(3) . ?
Yb1 O3 2.177(3) . ?
Yb1 N1 2.431(4) . ?
Yb1 N2 2.420(4) . ?
Yb1 N3 2.427(4) . ?
Yb1 N4 2.474(4) . ?
Yb1 C15 3.128(5) . ?
Yb1 C25 3.109(5) . ?
Yb1 C35 3.184(5) . ?
F11 C16 1.304(7) . ?
F12 C16 1.329(6) . ?
F13 C16 1.332(7) . ?
F14 C17 1.335(6) . ?
F15 C17 1.336(6) . ?
F16 C17 1.341(6) . ?
F21 C26 1.327(7) . ?
F22 C26 1.337(7) . ?
F23 C26 1.308(6) . ?
F24 C27 1.329(6) . ?
F25 C27 1.336(6) . ?
F26 C27 1.336(6) . ?
F31 C36 1.313(6) . ?
F32 C36 1.325(6) . ?
F33 C36 1.313(7) . ?
F34 C37 1.333(7) . ?
F35 C37 1.330(7) . ?
F36 C37 1.339(7) . ?
O1 C15 1.271(6) . ?
O2 C25 1.276(6) . ?
O3 C35 1.268(5) . ?
N1 C12 1.471(6) . ?
N1 C13 1.300(6) . ?
N2 C22 1.481(6) . ?
N2 C23 1.301(6) . ?
N3 C32 1.475(6) . ?
N3 C33 1.308(6) . ?
N4 C11 1.487(6) . ?
N4 C21 1.488(6) . ?
N4 C31 1.498(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.420(7) . ?
C13 C17 1.512(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(7) . ?
C15 C16 1.535(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.424(7) . ?
C23 C27 1.536(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(7) . ?
C25 C26 1.499(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.434(7) . ?
C33 C37 1.521(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.342(7) . ?
C35 C36 1.530(7) . ?
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 O1 C15 C14 -34.9(8) . . . . ?
Yb1 O1 C15 C16 146.8(4) . . . . ?
Yb1 O2 C25 C24 -38.6(7) . . . . ?
Yb1 O2 C25 C26 142.6(4) . . . . ?
Yb1 O3 C35 C34 -22.0(8) . . . . ?
Yb1 O3 C35 C36 159.9(4) . . . . ?
Yb1 N1 C12 C11 -43.4(5) . . . . ?
Yb1 N1 C13 C14 14.5(7) . . . . ?
Yb1 N1 C13 C17 -167.9(4) . . . . ?
Yb1 N2 C22 C21 -41.5(4) . . . . ?
Yb1 N2 C23 C24 14.1(7) . . . . ?
Yb1 N2 C23 C27 -167.7(3) . . . . ?
Yb1 N3 C32 C31 -50.4(5) . . . . ?
Yb1 N3 C33 C34 15.1(8) . . . . ?
Yb1 N3 C33 C37 -167.9(4) . . . . ?
Yb1 N4 C11 C12 -42.8(5) . . . . ?
Yb1 N4 C21 C22 -42.2(4) . . . . ?
Yb1 N4 C31 C32 -37.5(5) . . . . ?
Yb1 C15 C16 F11 -21.0(9) . . . . ?
Yb1 C15 C16 F12 -142.5(5) . . . . ?
Yb1 C15 C16 F13 98.1(6) . . . . ?
Yb1 C25 C26 F21 -146.1(5) . . . . ?
Yb1 C25 C26 F22 -28.6(8) . . . . ?
Yb1 C25 C26 F23 91.1(7) . . . . ?
Yb1 C35 C36 F31 -33.1(8) . . . . ?
Yb1 C35 C36 F32 -152.9(4) . . . . ?
Yb1 C35 C36 F33 86.7(6) . . . . ?
O1 C15 C16 F11 -48.9(7) . . . . ?
O1 C15 C16 F12 -170.4(5) . . . . ?
O1 C15 C16 F13 70.2(6) . . . . ?
O2 C25 C26 F21 -176.5(5) . . . . ?
O2 C25 C26 F22 -59.0(7) . . . . ?
O2 C25 C26 F23 60.7(7) . . . . ?
O3 C35 C36 F31 -48.4(7) . . . . ?
O3 C35 C36 F32 -168.1(5) . . . . ?
O3 C35 C36 F33 71.5(6) . . . . ?
N1 C13 C14 C15 13.4(9) . . . . ?
N1 C13 C17 F14 168.7(5) . . . . ?
N1 C13 C17 F15 -71.5(6) . . . . ?
N1 C13 C17 F16 48.7(7) . . . . ?
N2 C23 C24 C25 13.6(8) . . . . ?
N2 C23 C27 F24 167.4(5) . . . . ?
N2 C23 C27 F25 47.5(7) . . . . ?
N2 C23 C27 F26 -72.0(6) . . . . ?
N3 C33 C34 C35 6.0(9) . . . . ?
N3 C33 C37 F34 168.0(5) . . . . ?
N3 C33 C37 F35 -70.4(7) . . . . ?
N3 C33 C37 F36 49.6(8) . . . . ?
N4 C11 C12 N1 58.4(5) . . . . ?
N4 C21 C22 N2 56.2(5) . . . . ?
N4 C31 C32 N3 60.1(5) . . . . ?
C11 N4 C21 C22 -162.6(4) . . . . ?
C11 N4 C31 C32 81.8(5) . . . . ?
C12 N1 C13 C14 -173.2(5) . . . . ?
C12 N1 C13 C17 4.4(8) . . . . ?
C13 N1 C12 C11 143.4(5) . . . . ?
C13 C14 C15 Yb1 -24.0(6) . . . . ?
C13 C14 C15 O1 -5.1(9) . . . . ?
C13 C14 C15 C16 173.2(5) . . . . ?
C14 C13 C17 F14 -13.5(7) . . . . ?
C14 C13 C17 F15 106.4(5) . . . . ?
C14 C13 C17 F16 -133.4(5) . . . . ?
C14 C15 C16 F11 132.7(6) . . . . ?
C14 C15 C16 F12 11.1(8) . . . . ?
C14 C15 C16 F13 -108.3(6) . . . . ?
C17 C13 C14 C15 -164.3(5) . . . . ?
C21 N4 C11 C12 77.9(5) . . . . ?
C21 N4 C31 C32 -158.5(4) . . . . ?
C22 N2 C23 C24 -172.7(4) . . . . ?
C22 N2 C23 C27 5.5(7) . . . . ?
C23 N2 C22 C21 144.7(4) . . . . ?
C23 C24 C25 Yb1 -23.9(5) . . . . ?
C23 C24 C25 O2 -3.1(9) . . . . ?
C23 C24 C25 C26 175.6(5) . . . . ?
C24 C23 C27 F24 -14.2(7) . . . . ?
C24 C23 C27 F25 -134.1(5) . . . . ?
C24 C23 C27 F26 106.3(5) . . . . ?
C24 C25 C26 F21 4.6(8) . . . . ?
C24 C25 C26 F22 122.1(6) . . . . ?
C24 C25 C26 F23 -118.2(6) . . . . ?
C27 C23 C24 C25 -164.7(5) . . . . ?
C31 N4 C11 C12 -162.4(4) . . . . ?
C31 N4 C21 C22 78.6(5) . . . . ?
C32 N3 C33 C34 -173.5(5) . . . . ?
C32 N3 C33 C37 3.5(8) . . . . ?
C33 N3 C32 C31 136.8(5) . . . . ?
C33 C34 C35 Yb1 -15.7(6) . . . . ?
C33 C34 C35 O3 -4.8(9) . . . . ?
C33 C34 C35 C36 173.2(5) . . . . ?
C34 C33 C37 F34 -14.7(8) . . . . ?
C34 C33 C37 F35 106.8(6) . . . . ?
C34 C33 C37 F36 -133.2(6) . . . . ?
C34 C35 C36 F31 133.3(5) . . . . ?
C34 C35 C36 F32 13.5(8) . . . . ?
C34 C35 C36 F33 -106.9(6) . . . . ?
C37 C33 C34 C35 -171.1(5) . . . . ?
