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#$Date: 2024-09-06 03:17:00 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248946.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_7248946
loop_
_publ_author_name
'Prętka, Dominika'
'Marcinkowski, Dawid'
'Siwiak, Agnieszka'
'Kubicki, Maciej'
'Consiglio, Giuseppe'
'Patroniak, Violetta'
'Gorczyński, Adam'
_publ_section_title
;
 Crystal engineering of monometallic lanthanide(iii) supramolecular
 systems within the N3-tridentate hydrazone Schiff-base ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4167
_journal_page_last               4180
_journal_paper_doi               10.1039/D4CE00450G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C24 H26 F6 N10 O6 S2 Yb, C F3 O3 S'
_chemical_formula_sum            'C25 H26 F9 N10 O9 S3 Yb'
_chemical_formula_weight         1050.78
_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
_audit_block_doi                 10.5517/ccdc.csd.cc1k5v0l
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-06 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                96.292(3)
_cell_angle_beta                 99.214(3)
_cell_angle_gamma                107.796(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3018(5)
_cell_length_b                   13.3845(6)
_cell_length_c                   14.5613(4)
_cell_measurement_reflns_used    11134
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9900
_cell_measurement_theta_min      3.0530
_cell_volume                     2040.55(15)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.054
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       plate
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         3.225
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7183
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0558
_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)+(0.0830P)²+2.4190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6382
_reflns_number_total             7183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00450g2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7248946--7248974.cif.'
_cod_database_code               7248946
_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, -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 0.35778(3) 0.70885(2) 0.72966(2) 0.04058(15) Uani 1 1 d . . . . .
N1A N 0.4281(7) 0.5593(5) 0.7730(5) 0.0478(15) Uani 1 1 d . . . . .
C2A C 0.5172(10) 0.5307(8) 0.7337(7) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.5478 0.5668 0.6868 0.080 Uiso 1 1 calc R U . . .
C3A C 0.5638(10) 0.4541(8) 0.7577(7) 0.068(3) Uani 1 1 d . . . . .
H3A H 0.6261 0.4389 0.7298 0.082 Uiso 1 1 calc R U . . .
C4A C 0.5153(11) 0.3985(8) 0.8262(8) 0.072(3) Uani 1 1 d . . . . .
H4A H 0.5434 0.3434 0.8431 0.087 Uiso 1 1 calc R U . . .
C5A C 0.4280(10) 0.4239(7) 0.8682(7) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.3964 0.3874 0.9145 0.078 Uiso 1 1 calc R U . . .
C6A C 0.3858(8) 0.5061(6) 0.8409(5) 0.0453(18) Uani 1 1 d . . . . .
N7A N 0.2973(7) 0.5340(6) 0.8815(5) 0.0536(17) Uani 1 1 d . . . . .
C71A C 0.2458(10) 0.4859(9) 0.9587(7) 0.077(3) Uani 1 1 d . . . . .
H71A H 0.2485 0.5410 1.0079 0.115 Uiso 1 1 calc R U . . .
H71B H 0.2956 0.4445 0.9834 0.115 Uiso 1 1 calc R U . . .
H71C H 0.1594 0.4406 0.9353 0.115 Uiso 1 1 calc R U . . .
N8A N 0.2526(6) 0.6062(5) 0.8430(5) 0.0492(16) Uani 1 1 d . . . . .
C9A C 0.1561(8) 0.6275(7) 0.8696(6) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.1149 0.5940 0.9139 0.064 Uiso 1 1 calc R U . . .
C10A C 0.1192(8) 0.7066(7) 0.8249(6) 0.0511(19) Uani 1 1 d . . . . .
N11A N 0.0172(7) 0.7360(7) 0.8338(6) 0.068(2) Uani 1 1 d . . . . .
C11A C -0.0813(11) 0.6877(12) 0.8869(9) 0.098(4) Uani 1 1 d . . . . .
H11A H -0.1547 0.7082 0.8681 0.146 Uiso 1 1 calc R U . . .
H11B H -0.0484 0.7120 0.9533 0.146 Uiso 1 1 calc R U . . .
H11C H -0.1046 0.6115 0.8737 0.146 Uiso 1 1 calc R U . . .
C12A C 0.0181(9) 0.8116(9) 0.7811(8) 0.072(3) Uani 1 1 d . . . . .
H12A H -0.0403 0.8477 0.7735 0.086 Uiso 1 1 calc R U . . .
C13A C 0.1204(10) 0.8256(9) 0.7411(8) 0.075(3) Uani 1 1 d . . . . .
H13A H 0.1443 0.8743 0.7011 0.090 Uiso 1 1 calc R U . . .
N14A N 0.1832(7) 0.7587(6) 0.7674(5) 0.0540(17) Uani 1 1 d . . . . .
N1B N 0.4047(7) 0.8973(5) 0.7107(5) 0.0501(16) Uani 1 1 d . . . . .
C2B C 0.4565(11) 0.9717(8) 0.7851(7) 0.068(3) Uani 1 1 d . . . . .
H2B H 0.4736 0.9511 0.8434 0.082 Uiso 1 1 calc R U . . .
C3B C 0.4873(13) 1.0800(8) 0.7816(8) 0.088(4) Uani 1 1 d . . . . .
H3B H 0.5260 1.1313 0.8353 0.106 Uiso 1 1 calc R U . . .
C4B C 0.4578(15) 1.1071(9) 0.6955(8) 0.097(4) Uani 1 1 d . . . . .
H4B H 0.4769 1.1786 0.6900 0.116 Uiso 1 1 calc R U . . .
C5B C 0.4013(12) 1.0320(8) 0.6182(7) 0.077(3) Uani 1 1 d . . . . .
H5B H 0.3801 1.0513 0.5600 0.093 Uiso 1 1 calc R U . . .
C6B C 0.3751(8) 0.9250(7) 0.6265(6) 0.0486(19) Uani 1 1 d . . . . .
N7B N 0.3150(7) 0.8452(6) 0.5512(5) 0.0558(18) Uani 1 1 d . . . . .
C71B C 0.2869(12) 0.8617(9) 0.4516(7) 0.082(3) Uani 1 1 d . . . . .
H71D H 0.3086 0.8112 0.4113 0.123 Uiso 1 1 calc R U . . .
H71E H 0.3358 0.9326 0.4464 0.123 Uiso 1 1 calc R U . . .
H71F H 0.1981 0.8518 0.4330 0.123 Uiso 1 1 calc R U . . .
N8B N 0.2779(6) 0.7449(5) 0.5698(5) 0.0469(15) Uani 1 1 d . . . . .
C9B C 0.2215(8) 0.6640(7) 0.5036(6) 0.053(2) Uani 1 1 d . . . . .
H9B H 0.2016 0.6717 0.4409 0.064 Uiso 1 1 calc R U . . .
C10B C 0.1917(8) 0.5639(7) 0.5315(6) 0.0511(19) Uani 1 1 d . . . . .
N11B N 0.1340(7) 0.4672(6) 0.4761(5) 0.0573(18) Uani 1 1 d . . . . .
C11B C 0.1039(11) 0.4466(9) 0.3742(8) 0.078(3) Uani 1 1 d . . . . .
H11D H 0.1099 0.5121 0.3511 0.116 Uiso 1 1 calc R U . . .
H11E H 0.0192 0.3975 0.3527 0.116 Uiso 1 1 calc R U . . .
H11F H 0.1627 0.4166 0.3511 0.116 Uiso 1 1 calc R U . . .
C12B C 0.1175(9) 0.3937(7) 0.5368(7) 0.061(2) Uani 1 1 d . . . . .
H12B H 0.0793 0.3204 0.5195 0.073 Uiso 1 1 calc R U . . .
C13B C 0.1659(10) 0.4466(7) 0.6245(8) 0.066(2) Uani 1 1 d . . . . .
H13B H 0.1684 0.4158 0.6787 0.079 Uiso 1 1 calc R U . . .
N14B N 0.2123(7) 0.5554(6) 0.6225(5) 0.0551(17) Uani 1 1 d . . . . .
S1C S 0.6275(2) 0.7810(2) 0.6144(2) 0.0666(6) Uani 1 1 d . U . . .
O11C O 0.5176(5) 0.7273(5) 0.6511(4) 0.0521(14) Uani 1 1 d . U . . .
O12C O 0.6340(8) 0.8719(8) 0.5896(6) 0.111(3) Uani 1 1 d . U . . .
O13C O 0.7421(8) 0.7701(10) 0.6627(8) 0.124(4) Uani 1 1 d . U . . .
C1C C 0.5899(13) 0.6980(10) 0.4981(9) 0.085(3) Uani 1 1 d . U . . .
F11C F 0.4835(9) 0.6966(10) 0.4520(6) 0.147(4) Uani 1 1 d . U . . .
F12C F 0.6789(9) 0.7366(7) 0.4507(6) 0.125(3) Uani 1 1 d . U . . .
F13C F 0.5982(11) 0.6031(7) 0.5111(7) 0.141(4) Uani 1 1 d . U . . .
S1D S 0.5809(3) 0.7782(2) 0.94887(17) 0.0640(6) Uani 1 1 d . U . . .
O11D O 0.5033(6) 0.7867(5) 0.8619(4) 0.0590(15) Uani 1 1 d . U . . .
O12D O 0.6476(6) 0.7173(6) 0.9492(5) 0.081(2) Uani 1 1 d . U . . .
O13D O 0.5161(11) 0.7697(8) 1.0254(6) 0.111(3) Uani 1 1 d . U . . .
C1D C 0.6995(17) 0.9082(13) 0.9795(14) 0.122(5) Uani 1 1 d . U . . .
F11D F 0.7813(13) 0.9100(9) 1.0573(10) 0.226(7) Uani 1 1 d . U . . .
F12D F 0.7638(11) 0.9267(10) 0.9121(12) 0.195(6) Uani 1 1 d . U . . .
F13D F 0.6474(12) 0.9826(7) 0.9953(8) 0.160(4) Uani 1 1 d . U . . .
S1E S 0.8740(3) 0.3398(2) 0.8050(2) 0.0780(7) Uani 1 1 d . U . . .
O11E O 0.9682(15) 0.3468(13) 0.7520(11) 0.188(6) Uani 1 1 d . U . . .
O12E O 0.7553(11) 0.3177(9) 0.7454(9) 0.146(5) Uani 1 1 d . U . . .
O13E O 0.9151(11) 0.4098(10) 0.8907(9) 0.153(5) Uani 1 1 d . U . . .
C1E C 0.869(2) 0.2128(16) 0.8344(13) 0.150(6) Uani 1 1 d . U . . .
F11E F 0.7890(18) 0.1976(13) 0.9042(11) 0.247(8) Uani 1 1 d . U . . .
F12E F 0.9839(16) 0.2155(11) 0.8791(10) 0.219(7) Uani 1 1 d . U . . .
F13E F 0.8214(15) 0.1355(8) 0.7720(8) 0.191(6) Uani 1 1 d . 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_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7QI00727B 2018
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
O11D Yb1 O11C 88.3(2) . . ?
O11D Yb1 N14A 100.1(3) . . ?
O11C Yb1 N14A 150.7(2) . . ?
O11D Yb1 N14B 152.6(2) . . ?
O11C Yb1 N14B 95.3(2) . . ?
N14A Yb1 N14B 90.0(3) . . ?
O11D Yb1 N1B 80.2(2) . . ?
O11C Yb1 N1B 80.0(2) . . ?
N14A Yb1 N1B 74.0(2) . . ?
N14B Yb1 N1B 127.2(2) . . ?
O11D Yb1 N1A 78.2(2) . . ?
O11C Yb1 N1A 80.1(2) . . ?
N14A Yb1 N1A 129.0(2) . . ?
N14B Yb1 N1A 75.6(2) . . ?
N1B Yb1 N1A 150.9(2) . . ?
O11D Yb1 N8A 80.7(2) . . ?
O11C Yb1 N8A 142.5(2) . . ?
N14A Yb1 N8A 66.8(2) . . ?
N14B Yb1 N8A 80.0(2) . . ?
N1B Yb1 N8A 132.1(2) . . ?
N1A Yb1 N8A 62.6(2) . . ?
O11D Yb1 N8B 141.0(2) . . ?
O11C Yb1 N8B 73.7(2) . . ?
N14A Yb1 N8B 82.5(2) . . ?
N14B Yb1 N8B 65.3(2) . . ?
N1B Yb1 N8B 63.0(2) . . ?
N1A Yb1 N8B 129.8(2) . . ?
N8A Yb1 N8B 133.4(2) . . ?
C6A N1A C2A 116.5(7) . . ?
C6A N1A Yb1 121.4(5) . . ?
C2A N1A Yb1 121.9(5) . . ?
C3A C2A N1A 124.7(9) . . ?
C3A C2A H2A 117.6 . . ?
N1A C2A H2A 117.6 . . ?
C2A C3A C4A 117.4(9) . . ?
C2A C3A H3A 121.3 . . ?
C4A C3A H3A 121.3 . . ?
C5A C4A C3A 120.6(9) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 118.8(9) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
N1A C6A N7A 117.4(7) . . ?
N1A C6A C5A 122.0(8) . . ?
N7A C6A C5A 120.6(8) . . ?
N8A N7A C6A 115.9(6) . . ?
N8A N7A C71A 120.4(7) . . ?
C6A N7A C71A 123.6(7) . . ?
N7A C71A H71A 109.5 . . ?
N7A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
N7A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C9A N8A N7A 120.0(7) . . ?
C9A N8A Yb1 118.6(5) . . ?
N7A N8A Yb1 121.3(5) . . ?
N8A C9A C10A 114.5(7) . . ?
N8A C9A H9A 122.7 . . ?
C10A C9A H9A 122.7 . . ?
N14A C10A N11A 111.7(8) . . ?
N14A C10A C9A 122.3(7) . . ?
N11A C10A C9A 126.1(8) . . ?
C12A N11A C10A 106.8(8) . . ?
C12A N11A C11A 127.0(9) . . ?
C10A N11A C11A 126.1(10) . . ?
N11A C11A H11A 109.5 . . ?
N11A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N11A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N11A C12A C13A 106.6(8) . . ?
N11A C12A H12A 126.7 . . ?
C13A C12A H12A 126.7 . . ?
C12A C13A N14A 110.5(10) . . ?
C12A C13A H13A 124.8 . . ?
N14A C13A H13A 124.8 . . ?
C10A N14A C13A 104.5(8) . . ?
C10A N14A Yb1 117.7(5) . . ?
C13A N14A Yb1 137.7(7) . . ?
C2B N1B C6B 119.2(7) . . ?
C2B N1B Yb1 119.1(6) . . ?
C6B N1B Yb1 121.6(5) . . ?
N1B C2B C3B 123.5(9) . . ?
N1B C2B H2B 118.3 . . ?
C3B C2B H2B 118.3 . . ?
C4B C3B C2B 116.7(10) . . ?
C4B C3B H3B 121.7 . . ?
C2B C3B H3B 121.7 . . ?
C5B C4B C3B 121.1(10) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
C4B C5B C6B 119.3(10) . . ?
C4B C5B H5B 120.4 . . ?
C6B C5B H5B 120.4 . . ?
N1B C6B N7B 117.7(7) . . ?
N1B C6B C5B 120.3(8) . . ?
N7B C6B C5B 121.9(8) . . ?
N8B N7B C6B 116.8(7) . . ?
N8B N7B C71B 118.6(7) . . ?
C6B N7B C71B 124.6(7) . . ?
N7B C71B H71D 109.5 . . ?
N7B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
N7B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C9B N8B N7B 121.7(7) . . ?
C9B N8B Yb1 117.4(5) . . ?
N7B N8B Yb1 119.7(5) . . ?
N8B C9B C10B 116.3(8) . . ?
N8B C9B H9B 121.9 . . ?
C10B C9B H9B 121.9 . . ?
N14B C10B N11B 111.4(8) . . ?
N14B C10B C9B 120.7(8) . . ?
N11B C10B C9B 127.8(8) . . ?
C10B N11B C12B 106.0(7) . . ?
C10B N11B C11B 126.1(8) . . ?
C12B N11B C11B 127.8(8) . . ?
N11B C11B H11D 109.5 . . ?
N11B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N11B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B N11B 107.9(8) . . ?
C13B C12B H12B 126.1 . . ?
N11B C12B H12B 126.1 . . ?
C12B C13B N14B 109.4(9) . . ?
C12B C13B H13B 125.3 . . ?
N14B C13B H13B 125.3 . . ?
C10B N14B C13B 105.3(7) . . ?
C10B N14B Yb1 116.8(6) . . ?
C13B N14B Yb1 135.3(6) . . ?
O12C S1C O13C 117.4(6) . . ?
O12C S1C O11C 117.3(5) . . ?
O13C S1C O11C 113.0(5) . . ?
O12C S1C C1C 100.0(6) . . ?
O13C S1C C1C 105.5(7) . . ?
O11C S1C C1C 100.0(5) . . ?
S1C O11C Yb1 158.1(4) . . ?
F11C C1C F12C 109.1(12) . . ?
F11C C1C F13C 115.4(13) . . ?
F12C C1C F13C 104.6(9) . . ?
F11C C1C S1C 110.1(8) . . ?
F12C C1C S1C 109.7(10) . . ?
F13C C1C S1C 107.7(10) . . ?
O12D S1D O13D 110.9(6) . . ?
O12D S1D O11D 121.5(5) . . ?
O13D S1D O11D 112.9(5) . . ?
O12D S1D C1D 102.4(7) . . ?
O13D S1D C1D 104.4(9) . . ?
O11D S1D C1D 102.1(6) . . ?
S1D O11D Yb1 149.8(4) . . ?
F12D C1D F13D 110.3(15) . . ?
F12D C1D F11D 107.4(17) . . ?
F13D C1D F11D 109.5(16) . . ?
F12D C1D S1D 110.1(13) . . ?
F13D C1D S1D 111.1(13) . . ?
F11D C1D S1D 108.4(12) . . ?
O13E S1E O11E 113.9(9) . . ?
O13E S1E O12E 124.0(8) . . ?
O11E S1E O12E 110.4(10) . . ?
O13E S1E C1E 105.4(9) . . ?
O11E S1E C1E 95.3(11) . . ?
O12E S1E C1E 102.8(9) . . ?
F13E C1E F12E 111(2) . . ?
F13E C1E F11E 106(2) . . ?
F12E C1E F11E 105.8(16) . . ?
F13E C1E S1E 117.8(13) . . ?
F12E C1E S1E 110.7(16) . . ?
F11E C1E S1E 104.2(16) . . ?
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 O11D 2.235(6) . ?
Yb1 O11C 2.255(5) . ?
Yb1 N14A 2.390(7) . ?
Yb1 N14B 2.402(7) . ?
Yb1 N1B 2.470(6) . ?
Yb1 N1A 2.475(6) . ?
Yb1 N8A 2.480(6) . ?
Yb1 N8B 2.512(6) . ?
N1A C6A 1.345(10) . ?
N1A C2A 1.364(11) . ?
C2A C3A 1.341(12) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.391(14) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.348(14) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.397(12) . ?
C5A H5A 0.9300 . ?
C6A N7A 1.362(11) . ?
N7A N8A 1.353(9) . ?
N7A C71A 1.469(11) . ?
C71A H71A 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71C 0.9600 . ?
N8A C9A 1.313(10) . ?
C9A C10A 1.432(12) . ?
C9A H9A 0.9300 . ?
C10A N14A 1.313(11) . ?
C10A N11A 1.347(11) . ?
N11A C12A 1.334(14) . ?
N11A C11A 1.484(13) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C13A 1.348(14) . ?
C12A H12A 0.9300 . ?
C13A N14A 1.352(12) . ?
C13A H13A 0.9300 . ?
N1B C2B 1.308(12) . ?
N1B C6B 1.339(10) . ?
C2B C3B 1.393(14) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.361(16) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.347(15) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.394(12) . ?
C5B H5B 0.9300 . ?
C6B N7B 1.366(11) . ?
N7B N8B 1.349(9) . ?
N7B C71B 1.490(11) . ?
C71B H71D 0.9600 . ?
C71B H71E 0.9600 . ?
C71B H71F 0.9600 . ?
N8B C9B 1.288(11) . ?
C9B C10B 1.401(12) . ?
C9B H9B 0.9300 . ?
C10B N14B 1.331(11) . ?
C10B N11B 1.356(11) . ?
N11B C12B 1.385(12) . ?
N11B C11B 1.443(13) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C13B 1.331(14) . ?
C12B H12B 0.9300 . ?
C13B N14B 1.394(12) . ?
C13B H13B 0.9300 . ?
S1C O12C 1.291(10) . ?
S1C O13C 1.427(9) . ?
S1C O11C 1.447(6) . ?
S1C C1C 1.831(13) . ?
C1C F11C 1.274(15) . ?
C1C F12C 1.319(13) . ?
C1C F13C 1.333(14) . ?
S1D O12D 1.267(8) . ?
S1D O13D 1.425(9) . ?
S1D O11D 1.458(6) . ?
S1D C1D 1.799(16) . ?
C1D F12D 1.31(2) . ?
C1D F13D 1.32(2) . ?
C1D F11D 1.336(17) . ?
S1E O13E 1.393(11) . ?
S1E O11E 1.399(12) . ?
S1E O12E 1.404(11) . ?
S1E C1E 1.784(19) . ?
C1E F13E 1.217(19) . ?
C1E F12E 1.35(2) . ?
C1E F11E 1.45(3) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 230 26 ' '
2 -0.013 0.077 0.017 11 1 ' '
3 0.014 0.919 0.982 10 1 ' '
