#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:36:04 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240956.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_7240956
loop_
_publ_author_name
'Brito-Santos, Gabriela'
'Gil-Hernández, Beatriz'
'Martín, Inocencio R.'
'Guerrero-Lemus, Ricardo'
'Sanchiz, Joaquín'
_publ_section_title
;
 Visible and NIR emitting Yb(iii) and Er(iii) complexes sensitized by
 β-diketonates and phenanthroline derivatives
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              27815
_journal_page_last               27823
_journal_paper_doi               10.1039/D0RA05539E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C44 H26 F9 N4 O6 Yb'
_chemical_formula_weight         1050.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3482(3)
_cell_length_b                   10.96337(12)
_cell_length_c                   18.2233(2)
_cell_measurement_reflns_used    33568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6150
_cell_measurement_theta_min      4.4820
_cell_volume                     4265.13(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.054
_diffrn_reflns_theta_max         67.054
_diffrn_reflns_theta_min         4.142
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.874
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       massive
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 3525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²+1.5864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7493
_reflns_number_total             7614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra05539e2.cif
_cod_data_source_block           Yb_(pta)3_pyz
_cod_depositor_comments
'Adding full bibliography for 7240955--7240957.cif.'
_cod_original_cell_volume        4265.12(9)
_cod_database_code               7240956
_shelx_shelxl_version_number     2016/6
_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+1/2'
'x+1/2, -y+1/2, 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
Yb01 Yb 0.62134(2) 0.76921(2) 0.39858(4) 0.06513(12) Uani 1 1 d . . . . .
F1B F 0.8509(4) 0.5614(9) 0.3129(6) 0.186(4) Uani 1 1 d . . . . .
F1C F 0.4733(5) 1.0786(6) 0.2251(6) 0.224(6) Uani 1 1 d . . . . .
F1D F 0.6482(6) 1.0691(8) 0.6475(4) 0.200(5) Uani 1 1 d . . . . .
O1B O 0.6965(3) 0.6527(5) 0.3442(3) 0.0867(14) Uani 1 1 d . . . . .
O1C O 0.5765(2) 0.9282(4) 0.3375(3) 0.0721(11) Uani 1 1 d . . . . .
O1D O 0.6171(2) 0.9166(5) 0.4874(3) 0.0807(14) Uani 1 1 d . . . . .
N1A N 0.5137(3) 0.7663(7) 0.4544(4) 0.0880(18) Uani 1 1 d . U . . .
C1A C 0.4822(4) 0.8704(10) 0.4664(6) 0.109(3) Uani 1 1 d . U . . .
H1A H 0.499428 0.943182 0.449602 0.131 Uiso 1 1 calc R U . . .
C1B C 0.7904(6) 0.5488(12) 0.3267(7) 0.123(4) Uani 1 1 d . . . . .
C1C C 0.5156(4) 1.0654(7) 0.2720(6) 0.096(2) Uani 1 1 d . . . . .
C1D C 0.6322(6) 1.0576(9) 0.5808(5) 0.107(3) Uani 1 1 d . . . . .
F2B F 0.7695(4) 0.4894(7) 0.2711(5) 0.162(3) Uani 1 1 d . . . . .
F2C F 0.5607(4) 1.1370(6) 0.2621(8) 0.205(5) Uani 1 1 d . . . . .
F2D F 0.6574(5) 1.1445(6) 0.5415(5) 0.164(3) Uani 1 1 d . . . . .
O2B O 0.7041(2) 0.8926(5) 0.3757(3) 0.0832(13) Uani 1 1 d . . . . .
O2C O 0.5709(2) 0.6908(4) 0.2993(3) 0.0788(12) Uani 1 1 d . . . . .
O2D O 0.6774(2) 0.6994(4) 0.4952(2) 0.0729(11) Uani 1 1 d . . . . .
N2A N 0.5807(4) 0.5620(6) 0.4302(4) 0.0934(19) Uani 1 1 d . U . . .
C2A C 0.4239(5) 0.8747(15) 0.5032(7) 0.136(4) Uani 1 1 d . U . . .
H2A H 0.402773 0.947712 0.510951 0.163 Uiso 1 1 calc R U . . .
C2B C 0.7566(4) 0.6677(9) 0.3405(4) 0.091(2) Uani 1 1 d . . . . .
C2C C 0.5357(3) 0.9353(6) 0.2881(4) 0.0693(14) Uani 1 1 d . . . . .
C2D C 0.6439(4) 0.9322(7) 0.5457(4) 0.0764(16) Uani 1 1 d . . . . .
F3B F 0.7883(6) 0.4793(9) 0.3843(7) 0.233(6) Uani 1 1 d . . . . .
F3C F 0.4901(5) 1.1152(7) 0.3297(6) 0.193(4) Uani 1 1 d . . . . .
F3D F 0.5705(4) 1.0844(7) 0.5792(4) 0.154(3) Uani 1 1 d . . . . .
N3A N 0.3569(7) 0.5447(19) 0.5861(8) 0.209(8) Uani 1 1 d . U . . .
C3A C 0.4005(6) 0.7659(19) 0.5269(9) 0.160(7) Uani 1 1 d . U . . .
H3A H 0.361832 0.764691 0.550383 0.192 Uiso 1 1 calc R U . . .
C3B C 0.7912(5) 0.7711(9) 0.3501(6) 0.099(3) Uani 1 1 d . . . . .
H3B H 0.834569 0.766893 0.346308 0.118 Uiso 1 1 calc R U . . .
C3C C 0.5089(3) 0.8428(6) 0.2500(4) 0.0802(18) Uani 1 1 d . . . . .
H3C H 0.477360 0.861636 0.216625 0.096 Uiso 1 1 calc R U . . .
C3D C 0.6826(4) 0.8533(7) 0.5838(4) 0.090(2) Uani 1 1 d . . . . .
H3D H 0.699461 0.877076 0.628612 0.108 Uiso 1 1 calc R U . . .
N4A N 0.4273(9) 0.3261(15) 0.5614(7) 0.210(7) Uani 1 1 d . U . . .
C4A C 0.4317(6) 0.6598(15) 0.5172(6) 0.132(4) Uani 1 1 d . U . . .
C4B C 0.7625(3) 0.8855(8) 0.3657(4) 0.0839(19) Uani 1 1 d . . . . .
C4C C 0.5263(3) 0.7201(5) 0.2583(4) 0.0680(15) Uani 1 1 d . . . . .
C4D C 0.6968(3) 0.7367(6) 0.5551(4) 0.0685(15) Uani 1 1 d . . . . .
C5A C 0.4078(8) 0.548(2) 0.5464(8) 0.163(7) Uani 1 1 d . U . . .
C5B C 0.7993(4) 0.9969(9) 0.3734(4) 0.090(2) Uani 1 1 d . . . . .
C5C C 0.4933(4) 0.6201(6) 0.2193(3) 0.0749(16) Uani 1 1 d . . . . .
C5D C 0.7354(3) 0.6494(7) 0.6008(3) 0.0739(16) Uani 1 1 d . . . . .
C6A C 0.4415(9) 0.4404(16) 0.5338(8) 0.160(7) Uani 1 1 d . U . . .
C6B C 0.7733(4) 1.0934(9) 0.4081(7) 0.108(3) Uani 1 1 d . . . . .
H6B H 0.733175 1.085821 0.427366 0.130 Uiso 1 1 calc R U . . .
C6C C 0.5192(4) 0.5047(7) 0.2206(4) 0.088(2) Uani 1 1 d . . . . .
H6C H 0.557037 0.491807 0.244740 0.106 Uiso 1 1 calc R U . . .
C6D C 0.7497(5) 0.5401(9) 0.5698(5) 0.107(3) Uani 1 1 d . . . . .
H6D H 0.736874 0.522769 0.522145 0.129 Uiso 1 1 calc R U . . .
C7A C 0.4999(7) 0.4405(12) 0.4905(7) 0.141(5) Uani 1 1 d . U . . .
C7B C 0.8040(5) 1.2006(11) 0.4156(8) 0.131(4) Uani 1 1 d . . . . .
H7B H 0.784619 1.265157 0.439631 0.157 Uiso 1 1 calc R U . . .
C7C C 0.4892(6) 0.4075(8) 0.1861(5) 0.109(3) Uani 1 1 d . . . . .
H7C H 0.506953 0.330090 0.187341 0.130 Uiso 1 1 calc R U . . .
C7D C 0.7829(7) 0.4557(11) 0.6090(6) 0.148(5) Uani 1 1 d . . . . .
H7D H 0.792141 0.381154 0.587213 0.178 Uiso 1 1 calc R U . . .
C8A C 0.5368(10) 0.3347(12) 0.4706(9) 0.170(8) Uani 1 1 d . U . . .
H8A H 0.523136 0.257368 0.484196 0.204 Uiso 1 1 calc R U . . .
C8B C 0.8625(6) 1.2151(13) 0.3887(16) 0.135(6) Uani 1 1 d . . . . .
H8B H 0.883103 1.289279 0.394471 0.163 Uiso 1 1 calc R U . . .
C8C C 0.4340(6) 0.4259(10) 0.1508(5) 0.117(3) Uani 1 1 d . . . . .
H8C H 0.413988 0.361205 0.127527 0.140 Uiso 1 1 calc R U . . .
C8D C 0.8026(6) 0.4764(11) 0.6781(6) 0.135(4) Uani 1 1 d . . . . .
H8D H 0.825250 0.417244 0.703296 0.162 Uiso 1 1 calc R U . . .
C9A C 0.5896(9) 0.3463(11) 0.4335(9) 0.154(6) Uani 1 1 d . U . . .
H9A H 0.612306 0.277351 0.420051 0.185 Uiso 1 1 calc R U . . .
C9B C 0.8909(5) 1.1237(14) 0.3538(7) 0.119(4) Uani 1 1 d . . . . .
H9B H 0.930784 1.135162 0.334580 0.143 Uiso 1 1 calc R U . . .
C9C C 0.4080(6) 0.5397(12) 0.1495(6) 0.120(4) Uani 1 1 d . . . . .
H9C H 0.369893 0.551568 0.125765 0.144 Uiso 1 1 calc R U . . .
C9D C 0.7891(5) 0.5850(12) 0.7105(5) 0.117(3) Uani 1 1 d . . . . .
H9D H 0.803108 0.602525 0.757621 0.141 Uiso 1 1 calc R U . . .
C10A C 0.6108(6) 0.4589(8) 0.4151(6) 0.118(4) Uani 1 1 d . U . . .
H10A H 0.648720 0.464240 0.390247 0.141 Uiso 1 1 calc R U . . .
C10B C 0.8608(4) 1.0091(13) 0.3458(5) 0.111(3) Uani 1 1 d . . . . .
H10B H 0.880975 0.944031 0.323081 0.133 Uiso 1 1 calc R U . . .
C10C C 0.4370(4) 0.6368(9) 0.1826(4) 0.096(2) Uani 1 1 d . . . . .
H10C H 0.418906 0.713867 0.180527 0.115 Uiso 1 1 calc R U . . .
C10D C 0.7536(4) 0.6697(9) 0.6708(4) 0.092(2) Uani 1 1 d . . . . .
H10D H 0.742057 0.742341 0.693384 0.110 Uiso 1 1 calc R U . . .
C11A C 0.5253(5) 0.5504(9) 0.4655(5) 0.108(3) Uani 1 1 d . U . . .
C12A C 0.4891(4) 0.6610(11) 0.4797(5) 0.103(3) Uani 1 1 d . U . . .
C13A C 0.3418(13) 0.435(3) 0.6125(18) 0.253(14) Uani 1 1 d . U . . .
H13A H 0.305367 0.429289 0.640273 0.303 Uiso 1 1 calc R U . . .
C14A C 0.3729(14) 0.338(3) 0.6028(15) 0.233(14) Uani 1 1 d . U . . .
H14A H 0.357939 0.267931 0.625576 0.280 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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 '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
O2D Yb01 O2B 86.15(19) . . ?
O2D Yb01 O2C 137.89(17) . . ?
O2B Yb01 O2C 116.7(2) . . ?
O2D Yb01 O1B 77.07(19) . . ?
O2B Yb01 O1B 72.9(2) . . ?
O2C Yb01 O1B 77.03(19) . . ?
O2D Yb01 O1C 149.41(17) . . ?
O2B Yb01 O1C 77.30(18) . . ?
O2C Yb01 O1C 72.66(16) . . ?
O1B Yb01 O1C 120.8(2) . . ?
O2D Yb01 O1D 73.10(17) . . ?
O2B Yb01 O1D 74.9(2) . . ?
O2C Yb01 O1D 144.17(16) . . ?
O1B Yb01 O1D 137.00(19) . . ?
O1C Yb01 O1D 77.79(18) . . ?
O2D Yb01 N2A 72.35(19) . . ?
O2B Yb01 N2A 148.9(2) . . ?
O2C Yb01 N2A 71.1(2) . . ?
O1B Yb01 N2A 80.5(2) . . ?
O1C Yb01 N2A 131.5(2) . . ?
O1D Yb01 N2A 117.7(2) . . ?
O2D Yb01 N1A 99.5(2) . . ?
O2B Yb01 N1A 142.7(2) . . ?
O2C Yb01 N1A 83.3(2) . . ?
O1B Yb01 N1A 144.4(2) . . ?
O1C Yb01 N1A 79.8(2) . . ?
O1D Yb01 N1A 71.8(2) . . ?
N2A Yb01 N1A 65.0(3) . . ?
C2B O1B Yb01 130.5(5) . . ?
C2C O1C Yb01 133.5(4) . . ?
C2D O1D Yb01 134.2(4) . . ?
C1A N1A C12A 118.3(8) . . ?
C1A N1A Yb01 120.9(6) . . ?
C12A N1A Yb01 120.4(7) . . ?
N1A C1A C2A 123.1(11) . . ?
N1A C1A H1A 118.4 . . ?
C2A C1A H1A 118.4 . . ?
F2B C1B F3B 109.2(13) . . ?
F2B C1B F1B 104.0(9) . . ?
F3B C1B F1B 104.4(11) . . ?
F2B C1B C2B 113.8(10) . . ?
F3B C1B C2B 110.8(9) . . ?
F1B C1B C2B 114.0(12) . . ?
F1C C1C F2C 112.5(10) . . ?
F1C C1C F3C 101.6(10) . . ?
F2C C1C F3C 100.0(10) . . ?
F1C C1C C2C 116.4(8) . . ?
F2C C1C C2C 113.4(7) . . ?
F3C C1C C2C 110.8(8) . . ?
F1D C1D F2D 109.9(12) . . ?
F1D C1D F3D 105.2(10) . . ?
F2D C1D F3D 103.3(8) . . ?
F1D C1D C2D 116.3(8) . . ?
F2D C1D C2D 111.0(8) . . ?
F3D C1D C2D 110.1(9) . . ?
C4B O2B Yb01 139.4(6) . . ?
C4C O2C Yb01 137.6(4) . . ?
C4D O2D Yb01 138.8(4) . . ?
C10A N2A C11A 116.2(9) . . ?
C10A N2A Yb01 124.0(7) . . ?
C11A N2A Yb01 119.9(6) . . ?
C3A C2A C1A 116.4(13) . . ?
C3A C2A H2A 121.8 . . ?
C1A C2A H2A 121.8 . . ?
O1B C2B C3B 129.3(8) . . ?
O1B C2B C1B 111.9(10) . . ?
C3B C2B C1B 118.7(9) . . ?
O1C C2C C3C 127.9(6) . . ?
O1C C2C C1C 113.1(6) . . ?
C3C C2C C1C 118.9(6) . . ?
O1D C2D C3D 129.0(7) . . ?
O1D C2D C1D 114.4(6) . . ?
C3D C2D C1D 116.6(7) . . ?
C5A N3A C13A 115(3) . . ?
C4A C3A C2A 122.1(12) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C2B C3B C4B 121.7(9) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B H3B 119.2 . . ?
C2C C3C C4C 123.3(6) . . ?
C2C C3C H3C 118.3 . . ?
C4C C3C H3C 118.3 . . ?
C2D C3D C4D 120.5(7) . . ?
C2D C3D H3D 119.7 . . ?
C4D C3D H3D 119.7 . . ?
C6A N4A C14A 107(2) . . ?
C3A C4A C12A 119.0(12) . . ?
C3A C4A C5A 120.8(15) . . ?
C12A C4A C5A 120.2(17) . . ?
O2B C4B C3B 120.6(9) . . ?
O2B C4B C5B 117.8(8) . . ?
C3B C4B C5B 121.6(8) . . ?
O2C C4C C3C 120.8(6) . . ?
O2C C4C C5C 117.2(6) . . ?
C3C C4C C5C 122.0(6) . . ?
O2D C4D C3D 123.6(6) . . ?
O2D C4D C5D 117.3(6) . . ?
C3D C4D C5D 119.0(6) . . ?
N3A C5A C6A 119.5(17) . . ?
N3A C5A C4A 122(2) . . ?
C6A C5A C4A 118.5(15) . . ?
C6B C5B C10B 118.3(10) . . ?
C6B C5B C4B 118.6(7) . . ?
C10B C5B C4B 123.1(9) . . ?
C6C C5C C10C 118.5(7) . . ?
C6C C5C C4C 118.5(6) . . ?
C10C C5C C4C 123.0(7) . . ?
C10D C5D C6D 118.2(7) . . ?
C10D C5D C4D 124.9(7) . . ?
C6D C5D C4D 116.8(6) . . ?
N4A C6A C5A 126.3(19) . . ?
N4A C6A C7A 112(2) . . ?
C5A C6A C7A 121.4(11) . . ?
C5B C6B C7B 121.9(9) . . ?
C5B C6B H6B 119.1 . . ?
C7B C6B H6B 119.1 . . ?
C5C C6C C7C 120.5(9) . . ?
C5C C6C H6C 119.7 . . ?
C7C C6C H6C 119.7 . . ?
C5D C6D C7D 119.7(8) . . ?
C5D C6D H6D 120.1 . . ?
C7D C6D H6D 120.1 . . ?
C11A C7A C8A 113.4(14) . . ?
C11A C7A C6A 120.2(15) . . ?
C8A C7A C6A 126.4(12) . . ?
C8B C7B C6B 120.9(13) . . ?
C8B C7B H7B 119.5 . . ?
C6B C7B H7B 119.5 . . ?
C8C C7C C6C 120.0(10) . . ?
C8C C7C H7C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C8D C7D C6D 122.5(10) . . ?
C8D C7D H7D 118.8 . . ?
C6D C7D H7D 118.8 . . ?
C9A C8A C7A 121.1(12) . . ?
C9A C8A H8A 119.5 . . ?
C7A C8A H8A 119.5 . . ?
C9B C8B C7B 120.3(13) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C7C C8C C9C 119.8(9) . . ?
C7C C8C H8C 120.1 . . ?
C9C C8C H8C 120.1 . . ?
C7D C8D C9D 119.1(9) . . ?
C7D C8D H8D 120.4 . . ?
C9D C8D H8D 120.4 . . ?
C8A C9A C10A 119.9(16) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C8B C9B C10B 120.7(11) . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
C8C C9C C10C 121.2(10) . . ?
C8C C9C H9C 119.4 . . ?
C10C C9C H9C 119.4 . . ?
C8D C9D C10D 118.1(8) . . ?
C8D C9D H9D 120.9 . . ?
C10D C9D H9D 120.9 . . ?
N2A C10A C9A 124.3(15) . . ?
N2A C10A H10A 117.9 . . ?
C9A C10A H10A 117.9 . . ?
C5B C10B C9B 117.9(12) . . ?
C5B C10B H10B 121.1 . . ?
C9B C10B H10B 121.1 . . ?
C9C C10C C5C 120.1(10) . . ?
C9C C10C H10C 120.0 . . ?
C5C C10C H10C 120.0 . . ?
C5D C10D C9D 122.3(9) . . ?
C5D C10D H10D 118.9 . . ?
C9D C10D H10D 118.9 . . ?
N2A C11A C7A 125.1(12) . . ?
N2A C11A C12A 118.0(7) . . ?
C7A C11A C12A 116.9(12) . . ?
N1A C12A C4A 121.1(12) . . ?
N1A C12A C11A 116.2(9) . . ?
C4A C12A C11A 122.7(11) . . ?
C14A C13A N3A 125(3) . . ?
C14A C13A H13A 117.3 . . ?
N3A C13A H13A 117.3 . . ?
C13A C14A N4A 126(2) . . ?
C13A C14A H14A 116.8 . . ?
N4A C14A H14A 116.8 . . ?
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
Yb01 O2D 2.263(4) . ?
Yb01 O2B 2.264(5) . ?
Yb01 O2C 2.274(5) . ?
Yb01 O1B 2.277(5) . ?
Yb01 O1C 2.278(4) . ?
Yb01 O1D 2.288(5) . ?
Yb01 N2A 2.499(7) . ?
Yb01 N1A 2.512(7) . ?
F1B C1B 1.322(15) . ?
F1C C1C 1.251(11) . ?
F1D C1D 1.270(12) . ?
O1B C2B 1.296(10) . ?
O1C C2C 1.256(7) . ?
O1D C2D 1.218(9) . ?
N1A C1A 1.344(12) . ?
N1A C12A 1.350(12) . ?
C1A C2A 1.414(13) . ?
C1A H1A 0.9300 . ?
C1B F2B 1.283(14) . ?
C1B F3B 1.298(14) . ?
C1B C2B 1.511(13) . ?
C1C F2C 1.255(11) . ?
C1C F3C 1.304(14) . ?
C1C C2C 1.519(9) . ?
C1D F2D 1.307(13) . ?
C1D F3D 1.349(12) . ?
C1D C2D 1.537(11) . ?
O2B C4B 1.262(8) . ?
O2C C4C 1.253(8) . ?
O2D C4D 1.236(8) . ?
N2A C10A 1.328(12) . ?
N2A C11A 1.353(13) . ?
C2A C3A 1.36(2) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.364(14) . ?
C2C C3C 1.355(10) . ?
C2D C3D 1.384(10) . ?
N3A C5A 1.30(2) . ?
N3A C13A 1.34(3) . ?
C3A C4A 1.35(2) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.424(12) . ?
C3B H3B 0.9300 . ?
C3C C4C 1.404(9) . ?
C3C H3C 0.9300 . ?
C3D C4D 1.414(10) . ?
C3D H3D 0.9300 . ?
N4A C6A 1.384(18) . ?
N4A C14A 1.39(4) . ?
C4A C12A 1.403(16) . ?
C4A C5A 1.428(19) . ?
C4B C5B 1.460(12) . ?
C4C C5C 1.485(9) . ?
C4D C5D 1.512(9) . ?
C5A C6A 1.40(3) . ?
C5B C6B 1.351(13) . ?
C5B C10B 1.412(11) . ?
C5C C6C 1.381(11) . ?
C5C C10C 1.387(10) . ?
C5D C10D 1.351(10) . ?
C5D C6D 1.360(12) . ?
C6A C7A 1.48(2) . ?
C6B C7B 1.353(14) . ?
C6B H6B 0.9300 . ?
C6C C7C 1.393(12) . ?
C6C H6C 0.9300 . ?
C6D C7D 1.368(12) . ?
C6D H6D 0.9300 . ?
C7A C11A 1.398(12) . ?
C7A C8A 1.45(2) . ?
C7B C8B 1.352(19) . ?
C7B H7B 0.9300 . ?
C7C C8C 1.358(16) . ?
C7C H7C 0.9300 . ?
C7D C8D 1.346(15) . ?
C7D H7D 0.9300 . ?
C8A C9A 1.32(2) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.33(2) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.366(17) . ?
C8C H8C 0.9300 . ?
C8D C9D 1.359(16) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.357(17) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.419(18) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.371(13) . ?
C9C H9C 0.9300 . ?
C9D C10D 1.400(12) . ?
C9D H9D 0.9300 . ?
C10A H10A 0.9300 . ?
C10B H10B 0.9300 . ?
C10C H10C 0.9300 . ?
C10D H10D 0.9300 . ?
C11A C12A 1.462(16) . ?
C13A C14A 1.27(4) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
