# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_105
_database_code_depnum_ccdc_archive 'CCDC 2192268'
loop_
_audit_author_name
_audit_author_address
'Peter C Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H38 Er2 N2 O17'
_chemical_formula_sum            'C51 H38 Er2 N2 O17'
_chemical_formula_weight         1285.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.3025(13)
_cell_length_b                   9.3025(13)
_cell_length_c                   54.665(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4730.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            63669
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4761
_reflns_number_total             4868
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 1825 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.073
_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)+(0.0395P)²+7.4281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C21(H21), C11(H11), C14(H14), C24(H24), C10(H10), C6(H6),
 C3(H3), C18(H18), C7(H7), C4(H4), C19(H19)
1.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Er1 Er 0.68739(3) 1.01456(3) 0.62135(2) 0.03196(9) Uani 1 1 d . . . . .
O7 O 0.6263(5) 0.6255(5) 0.61040(7) 0.0380(10) Uani 1 1 d . . . . .
O5 O 0.8342(5) 0.4159(5) 0.84920(8) 0.0423(11) Uani 1 1 d . . . . .
O2 O 0.7818(5) 0.6624(5) 0.66120(7) 0.0388(10) Uani 1 1 d . . . . .
O8 O 0.3636(5) 0.3636(5) 0.500000 0.0533(18) Uani 1 2 d S T P . .
O3 O 0.4497(6) 0.9232(6) 0.77393(8) 0.0492(13) Uani 1 1 d . . . . .
O1 O 0.6633(5) 0.8647(5) 0.65321(7) 0.0377(10) Uani 1 1 d . . . . .
O4 O 0.6059(5) 0.3924(5) 0.85978(8) 0.0419(11) Uani 1 1 d . . . . .
N1 N 0.2755(7) 1.2294(7) 0.60409(11) 0.0462(14) Uani 1 1 d . . . . .
O9 O 0.4476(6) 1.0633(5) 0.61126(9) 0.0471(12) Uani 1 1 d . . . . .
O6 O 0.6141(6) 0.8436(5) 0.59384(8) 0.0426(11) Uani 1 1 d . . . . .
C13 C 0.7651(7) 0.6076(7) 0.81189(11) 0.0390(14) Uani 1 1 d . . . . .
H13 H 0.863909 0.592376 0.815424 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6601(7) 0.5400(7) 0.82592(10) 0.0326(13) Uani 1 1 d . . . . .
C2 C 0.6720(7) 0.7859(7) 0.69412(10) 0.0327(12) Uani 1 1 d . . . . .
C22 C 0.5318(7) 0.5009(7) 0.56702(10) 0.0365(13) Uani 1 1 d . . . . .
H22 H 0.529080 0.444099 0.581459 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4954(7) 0.4402(7) 0.54466(11) 0.0390(14) Uani 1 1 d . . . . .
H21 H 0.463960 0.343190 0.543835 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5346(7) 0.8272(7) 0.76848(10) 0.0379(13) Uani 1 1 d . . . . .
C9 C 0.5811(7) 0.7227(7) 0.78782(10) 0.0381(13) Uani 1 1 d . . . . .
C11 C 0.5164(8) 0.5648(7) 0.82094(11) 0.0422(14) Uani 1 1 d . . . . .
H11 H 0.444716 0.519074 0.830565 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7255(7) 0.6976(8) 0.79271(11) 0.0392(14) Uani 1 1 d . . . . .
H14 H 0.797389 0.741870 0.782930 0.047 Uiso 1 1 calc R U . . .
C1 C 0.7099(7) 0.7693(7) 0.66743(10) 0.0352(13) Uani 1 1 d . . . . .
C24 C 0.3918(7) 1.1554(8) 0.59794(13) 0.0420(15) Uani 1 1 d . . . . .
H24 H 0.434677 1.173979 0.582486 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5889(7) 0.8112(7) 0.74292(10) 0.0369(13) Uani 1 1 d . . . . .
C10 C 0.4760(8) 0.6559(8) 0.80201(11) 0.0413(15) Uani 1 1 d . . . . .
H10 H 0.377048 0.672524 0.798745 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6584(8) 0.6894(7) 0.73480(11) 0.0415(15) Uani 1 1 d . . . . .
H6 H 0.678046 0.613962 0.746023 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6049(7) 0.9092(7) 0.70220(10) 0.0369(13) Uani 1 1 d . . . . .
H3 H 0.587741 0.985560 0.691027 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5801(8) 0.7275(7) 0.54723(11) 0.0387(13) Uani 1 1 d . . . . .
H18 H 0.607078 0.825851 0.548190 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6080(6) 0.7101(7) 0.59268(10) 0.0352(12) Uani 1 1 d . . . . .
C7 C 0.7006(7) 0.6746(7) 0.71041(11) 0.0398(14) Uani 1 1 d . . . . .
H7 H 0.748153 0.589944 0.705032 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5622(7) 0.9236(7) 0.72637(11) 0.0381(14) Uani 1 1 d . . . . .
H4 H 0.515270 1.008679 0.731700 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7040(7) 0.4406(7) 0.84652(10) 0.0363(14) Uani 1 1 d . . . . .
C17 C 0.5722(7) 0.6441(7) 0.56831(11) 0.0356(13) Uani 1 1 d . . . . .
C19 C 0.5481(7) 0.6655(8) 0.52478(11) 0.0404(14) Uani 1 1 d . . . . .
H19 H 0.555593 0.721095 0.510265 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5053(7) 0.5228(7) 0.52340(10) 0.0370(13) Uani 1 1 d . . . . .
C23 C 0.4562(7) 0.4562(7) 0.500000 0.040(2) Uani 1 2 d S T P . .
C26 C 0.2098(9) 1.3335(9) 0.58773(15) 0.0545(19) Uani 1 1 d . . . . .
H26A H 0.217542 1.429818 0.594859 0.082 Uiso 1 1 calc R U . . .
H26B H 0.108192 1.309261 0.585378 0.082 Uiso 1 1 calc R U . . .
H26C H 0.259289 1.331540 0.571905 0.082 Uiso 1 1 calc R U . . .
C25 C 0.2052(9) 1.2037(12) 0.62719(14) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.120366 1.143108 0.624583 0.104 Uiso 1 1 calc R U . . .
H25B H 0.175552 1.295569 0.634366 0.104 Uiso 1 1 calc R U . . .
H25C H 0.271825 1.154903 0.638320 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Er1 O7 2.250(5) 5_656 ?
Er1 O5 2.344(4) 8_676 ?
Er1 O2 2.267(4) 5_656 ?
Er1 O1 2.242(4) . ?
Er1 O4 2.301(5) 4_564 ?
Er1 O9 2.342(5) . ?
Er1 O6 2.292(5) . ?
O7 C16 1.260(7) . ?
O5 C15 1.241(8) . ?
O2 C1 1.246(8) . ?
O8 C23 1.218(12) . ?
O3 C8 1.229(8) . ?
O1 C1 1.257(8) . ?
O4 C15 1.249(8) . ?
N1 C24 1.326(9) . ?
N1 C26 1.453(10) . ?
N1 C25 1.442(10) . ?
O9 C24 1.238(8) . ?
O6 C16 1.245(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.392(9) . ?
C13 C14 1.391(9) . ?
C12 C11 1.384(10) . ?
C12 C15 1.513(8) . ?
C2 C1 1.509(7) . ?
C2 C3 1.379(9) . ?
C2 C7 1.391(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(8) . ?
C22 C17 1.386(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.396(8) . ?
C8 C9 1.500(8) . ?
C8 C5 1.494(8) . ?
C9 C14 1.390(9) . ?
C9 C10 1.394(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(9) . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C5 C6 1.378(9) . ?
C5 C4 1.404(9) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(9) . ?
C18 C19 1.388(9) . ?
C16 C17 1.504(8) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.388(10) . ?
C20 C23 1.493(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O7 Er1 O5 74.68(17) 5_656 8_676 ?
O7 Er1 O2 88.42(16) 5_656 5_656 ?
O7 Er1 O4 72.97(18) 5_656 4_564 ?
O7 Er1 O9 138.49(17) 5_656 . ?
O7 Er1 O6 146.96(18) 5_656 . ?
O2 Er1 O5 103.09(17) 5_656 8_676 ?
O2 Er1 O4 88.58(17) 5_656 4_564 ?
O2 Er1 O9 79.52(17) 5_656 . ?
O2 Er1 O6 86.77(16) 5_656 . ?
O1 Er1 O7 91.01(17) . 5_656 ?
O1 Er1 O5 78.40(16) . 8_676 ?
O1 Er1 O2 178.20(17) . 5_656 ?
O1 Er1 O4 89.62(16) . 4_564 ?
O1 Er1 O9 102.01(17) . . ?
O1 Er1 O6 92.78(17) . . ?
O4 Er1 O5 145.19(17) 4_564 8_676 ?
O4 Er1 O9 145.00(17) 4_564 . ?
O9 Er1 O5 69.81(18) . 8_676 ?
O6 Er1 O5 138.15(19) . 8_676 ?
O6 Er1 O4 74.25(18) . 4_564 ?
O6 Er1 O9 72.34(18) . . ?
C16 O7 Er1 137.0(4) . 5_646 ?
C15 O5 Er1 138.0(4) . 8_766 ?
C1 O2 Er1 140.1(4) . 5_646 ?
C1 O1 Er1 152.2(4) . . ?
C15 O4 Er1 144.4(4) . 3_645 ?
C24 N1 C26 122.2(6) . . ?
C24 N1 C25 120.4(7) . . ?
C25 N1 C26 117.3(7) . . ?
C24 O9 Er1 132.2(5) . . ?
C16 O6 Er1 137.7(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(6) . . ?
C13 C12 C15 119.8(6) . . ?
C11 C12 C13 119.6(6) . . ?
C11 C12 C15 120.6(6) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 C7 120.1(5) . . ?
C7 C2 C1 119.9(6) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C17 C22 C21 120.1(6) . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.6(6) . . ?
C20 C21 H21 120.2 . . ?
O3 C8 C9 119.0(5) . . ?
O3 C8 C5 121.1(6) . . ?
C5 C8 C9 119.8(5) . . ?
C14 C9 C8 121.5(6) . . ?
C14 C9 C10 119.7(6) . . ?
C10 C9 C8 118.6(6) . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.7(6) . . ?
C10 C11 H11 119.7 . . ?
C13 C14 H14 119.9 . . ?
C9 C14 C13 120.1(6) . . ?
C9 C14 H14 119.9 . . ?
O2 C1 O1 125.4(5) . . ?
O2 C1 C2 118.1(5) . . ?
O1 C1 C2 116.5(6) . . ?
N1 C24 H24 118.3 . . ?
O9 C24 N1 123.5(6) . . ?
O9 C24 H24 118.3 . . ?
C6 C5 C8 122.8(6) . . ?
C6 C5 C4 119.2(5) . . ?
C4 C5 C8 117.9(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.1 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.3(6) . . ?
O7 C16 C17 117.1(6) . . ?
O6 C16 O7 125.3(6) . . ?
O6 C16 C17 117.6(5) . . ?
C2 C7 C6 118.9(6) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
O5 C15 O4 125.3(6) . . ?
O5 C15 C12 117.7(5) . . ?
O4 C15 C12 117.0(6) . . ?
C22 C17 C18 120.6(6) . . ?
C22 C17 C16 119.8(6) . . ?
C18 C17 C16 119.6(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C23 117.7(6) . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 C23 122.1(6) . . ?
O8 C23 C20 120.7(4) . 7_556 ?
O8 C23 C20 120.7(4) . . ?
C20 C23 C20 118.7(8) 7_556 . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
Er1 O7 C16 O6 -87.7(8) 5_646 . . . ?
Er1 O7 C16 C17 94.0(7) 5_646 . . . ?
Er1 O5 C15 O4 -11.1(11) 8_766 . . . ?
Er1 O5 C15 C12 167.4(4) 8_766 . . . ?
Er1 O2 C1 O1 -29.0(11) 5_646 . . . ?
Er1 O2 C1 C2 149.7(5) 5_646 . . . ?
Er1 O1 C1 O2 -41.9(13) . . . . ?
Er1 O1 C1 C2 139.5(7) . . . . ?
Er1 O4 C15 O5 -67.6(10) 3_645 . . . ?
Er1 O4 C15 C12 113.9(7) 3_645 . . . ?
Er1 O9 C24 N1 -136.4(6) . . . . ?
Er1 O6 C16 O7 11.7(11) . . . . ?
Er1 O6 C16 C17 -170.0(4) . . . . ?
O7 C16 C17 C22 13.2(9) . . . . ?
O7 C16 C17 C18 -166.7(6) . . . . ?
O3 C8 C9 C14 -126.5(7) . . . . ?
O3 C8 C9 C10 50.0(9) . . . . ?
O3 C8 C5 C6 -165.7(7) . . . . ?
O3 C8 C5 C4 11.7(10) . . . . ?
O6 C16 C17 C22 -165.2(6) . . . . ?
O6 C16 C17 C18 14.8(9) . . . . ?
C13 C12 C11 C10 0.3(10) . . . . ?
C13 C12 C15 O5 -4.4(9) . . . . ?
C13 C12 C15 O4 174.2(6) . . . . ?
C12 C13 C14 C9 1.4(10) . . . . ?
C12 C11 C10 C9 0.2(10) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C22 C21 C20 C19 -1.5(10) . . . . ?
C22 C21 C20 C23 -176.2(6) . . . . ?
C21 C22 C17 C18 -1.6(10) . . . . ?
C21 C22 C17 C16 178.5(6) . . . . ?
C21 C20 C23 O8 28.0(7) . . . . ?
C21 C20 C23 C20 -152.0(7) . . . 7_556 ?
C8 C9 C14 C13 175.5(6) . . . . ?
C8 C9 C10 C11 -176.4(6) . . . . ?
C8 C5 C6 C7 176.3(7) . . . . ?
C8 C5 C4 C3 -176.9(6) . . . . ?
C9 C8 C5 C6 12.8(10) . . . . ?
C9 C8 C5 C4 -169.8(6) . . . . ?
C11 C12 C15 O5 175.9(6) . . . . ?
C11 C12 C15 O4 -5.6(9) . . . . ?
C14 C13 C12 C11 -1.1(10) . . . . ?
C14 C13 C12 C15 179.1(6) . . . . ?
C14 C9 C10 C11 0.1(10) . . . . ?
C1 C2 C3 C4 176.5(6) . . . . ?
C1 C2 C7 C6 -177.0(6) . . . . ?
C5 C8 C9 C14 55.0(9) . . . . ?
C5 C8 C9 C10 -128.6(7) . . . . ?
C5 C6 C7 C2 0.2(11) . . . . ?
C10 C9 C14 C13 -0.9(10) . . . . ?
C6 C5 C4 C3 0.6(10) . . . . ?
C3 C2 C1 O2 173.6(6) . . . . ?
C3 C2 C1 O1 -7.6(9) . . . . ?
C3 C2 C7 C6 1.0(10) . . . . ?
C18 C19 C20 C21 -0.6(10) . . . . ?
C18 C19 C20 C23 173.8(6) . . . . ?
C7 C2 C1 O2 -8.4(9) . . . . ?
C7 C2 C1 O1 170.4(6) . . . . ?
C7 C2 C3 C4 -1.4(10) . . . . ?
C4 C5 C6 C7 -1.0(11) . . . . ?
C15 C12 C11 C10 -179.9(6) . . . . ?
C17 C22 C21 C20 2.6(10) . . . . ?
C17 C18 C19 C20 1.6(10) . . . . ?
C19 C18 C17 C22 -0.5(10) . . . . ?
C19 C18 C17 C16 179.4(6) . . . . ?
C19 C20 C23 O8 -146.6(5) . . . . ?
C19 C20 C23 C20 33.4(5) . . . 7_556 ?
C26 N1 C24 O9 -177.9(7) . . . . ?
C25 N1 C24 O9 -0.9(12) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_105                 
;
PROBLEM: Short Inter D...A Contact  O4       ..O7       .       2.71 Ang.  
RESPONSE: the short inter D...A contact does not exist.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_109
_database_code_depnum_ccdc_archive 'CCDC 2192269'
loop_
_audit_author_name
_audit_author_address
'Peter C Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H38 N2 O17 Yb2'
_chemical_formula_sum            'C51 H38 N2 O17 Yb2'
_chemical_formula_weight         1296.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.2770(13)
_cell_length_b                   9.2770(13)
_cell_length_c                   54.662(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4704.4(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.643
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    4.030
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            68973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5177
_reflns_number_total             5184
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0159
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+5.0065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0390
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C11(H11), C21(H21), C14(H14), C10(H10), C6(H6), C3(H3),
 C18(H18), C4(H4), C7(H7), C19(H19), C24(H24)
1.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.51339(2) 0.18791(2) 0.37861(2) 0.01243(4) Uani 1 1 d . . . . .
O7 O 0.1243(3) 0.1285(3) 0.38942(4) 0.0165(5) Uani 1 1 d . . . . .
O5 O 0.4147(3) 0.1640(3) 0.59939(4) 0.0193(5) Uani 1 1 d . . . . .
O1 O 0.6606(3) 0.2173(3) 0.41084(4) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.8641(3) 0.3366(3) 0.40280(4) 0.0169(5) Uani 1 1 d . . . . .
O4 O 0.3921(3) 0.3959(3) 0.60997(4) 0.0192(5) Uani 1 1 d . . . . .
O8 O -0.1371(3) -0.1371(3) 0.500000 0.0302(9) Uani 1 2 d S T P . .
O3 O 0.9235(3) 0.5489(3) 0.52377(4) 0.0263(6) Uani 1 1 d . . . . .
C13 C 0.6075(4) 0.2335(4) 0.56198(6) 0.0184(7) Uani 1 1 d . . . . .
H13 H 0.592588 0.134512 0.565602 0.022 Uiso 1 1 calc R U . . .
O6 O 0.3441(3) 0.1158(3) 0.40580(4) 0.0187(5) Uani 1 1 d . . . . .
C12 C 0.5393(3) 0.3383(3) 0.57600(5) 0.0146(6) Uani 1 1 d . . . . .
C2 C 0.7845(3) 0.3267(4) 0.44390(5) 0.0150(6) Uani 1 1 d . . . . .
C22 C 0.0000(4) 0.0325(3) 0.43282(5) 0.0165(6) Uani 1 1 d . . . . .
H22 H -0.057180 0.029461 0.418411 0.020 Uiso 1 1 calc R U . . .
C11 C 0.5640(4) 0.4835(4) 0.57079(6) 0.0193(7) Uani 1 1 d . . . . .
H11 H 0.517816 0.555893 0.580263 0.023 Uiso 1 1 calc R U . . .
C21 C -0.0604(4) -0.0038(4) 0.45521(6) 0.0181(6) Uani 1 1 d . . . . .
H21 H -0.158019 -0.034354 0.456060 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8271(4) 0.4646(4) 0.51839(5) 0.0185(6) Uani 1 1 d . . . . .
C1 C 0.7687(3) 0.2899(4) 0.41713(5) 0.0144(6) Uani 1 1 d . . . . .
C14 C 0.6974(4) 0.2723(4) 0.54268(6) 0.0190(7) Uani 1 1 d . . . . .
H14 H 0.741864 0.200002 0.532955 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7221(4) 0.4175(4) 0.53768(5) 0.0176(6) Uani 1 1 d . . . . .
C10 C 0.6554(4) 0.5227(4) 0.55187(6) 0.0207(7) Uani 1 1 d . . . . .
H10 H 0.672528 0.621728 0.548572 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6874(4) 0.3396(4) 0.48461(6) 0.0210(7) Uani 1 1 d . . . . .
H6 H 0.611594 0.320174 0.495821 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1442(4) 0.0734(4) 0.43143(6) 0.0155(6) Uani 1 1 d . . . . .
C3 C 0.9105(4) 0.3931(4) 0.45194(5) 0.0177(6) Uani 1 1 d . . . . .
H3 H 0.987420 0.409371 0.440811 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4399(3) 0.2959(4) 0.59673(5) 0.0157(6) Uani 1 1 d . . . . .
C18 C 0.2276(4) 0.0808(4) 0.45261(6) 0.0186(6) Uani 1 1 d . . . . .
H18 H 0.326233 0.107609 0.451654 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2094(4) 0.1103(3) 0.40701(5) 0.0155(6) Uani 1 1 d . . . . .
C20 C 0.0226(4) 0.0046(4) 0.47652(5) 0.0168(6) Uani 1 1 d . . . . .
C4 C 0.9239(4) 0.4355(4) 0.47611(6) 0.0189(7) Uani 1 1 d . . . . .
H4 H 1.009392 0.482210 0.481461 0.023 Uiso 1 1 calc R U . . .
C5 C 0.8118(4) 0.4096(4) 0.49271(5) 0.0174(6) Uani 1 1 d . . . . .
C7 C 0.6736(4) 0.2979(4) 0.46026(6) 0.0202(7) Uani 1 1 d . . . . .
H7 H 0.588856 0.249984 0.454856 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1661(4) 0.0488(4) 0.47506(6) 0.0184(7) Uani 1 1 d . . . . .
H19 H 0.221996 0.057057 0.489558 0.022 Uiso 1 1 calc R U . . .
C23 C -0.0440(4) -0.0440(4) 0.500000 0.0200(10) Uani 1 2 d S T P . .
O9 O 0.5599(3) -0.0506(3) 0.38842(5) 0.0211(5) Uani 1 1 d . . . . .
C24 C 0.6522(4) -0.1069(4) 0.40174(6) 0.0193(7) Uani 1 1 d . . . . .
H24 H 0.671596 -0.063030 0.417096 0.023 Uiso 1 1 calc R U . . .
N1 N 0.7251(3) -0.2241(3) 0.39591(5) 0.0211(6) Uani 1 1 d . . . . .
C26 C 0.7024(5) -0.2957(4) 0.37251(7) 0.0316(8) Uani 1 1 d . . . . .
H26A H 0.636427 -0.377205 0.374731 0.047 Uiso 1 1 calc R U . . .
H26B H 0.794831 -0.330856 0.366214 0.047 Uiso 1 1 calc R U . . .
H26C H 0.660567 -0.227267 0.360845 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8306(4) -0.2897(4) 0.41220(7) 0.0260(8) Uani 1 1 d . . . . .
H25A H 0.926110 -0.286266 0.404561 0.039 Uiso 1 1 calc R U . . .
H25B H 0.803898 -0.390318 0.415289 0.039 Uiso 1 1 calc R U . . .
H25C H 0.832798 -0.236805 0.427710 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O7 2.221(2) 6 ?
Yb1 O5 2.326(2) 4_554 ?
Yb1 O1 2.246(2) . ?
Yb1 O2 2.218(2) 6_455 ?
Yb1 O4 2.273(2) 7_556 ?
Yb1 O6 2.263(2) . ?
Yb1 O9 2.317(2) . ?
O7 C16 1.255(4) . ?
O5 C15 1.254(4) . ?
O1 C1 1.256(4) . ?
O2 C1 1.259(4) . ?
O4 C15 1.257(4) . ?
O8 C23 1.222(6) . ?
O3 C8 1.223(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C13 C14 1.392(5) . ?
O6 C16 1.253(4) . ?
C12 C11 1.396(5) . ?
C12 C15 1.513(4) . ?
C2 C1 1.510(4) . ?
C2 C3 1.392(5) . ?
C2 C7 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(4) . ?
C22 C17 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.398(4) . ?
C8 C9 1.501(4) . ?
C8 C5 1.501(4) . ?
C14 H14 0.9500 . ?
C14 C9 1.394(5) . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.396(5) . ?
C6 C7 1.392(4) . ?
C17 C18 1.394(4) . ?
C17 C16 1.505(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C20 C19 1.395(5) . ?
C20 C23 1.494(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(5) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
O9 C24 1.239(4) . ?
C24 H24 0.9500 . ?
C24 N1 1.320(5) . ?
N1 C26 1.457(4) . ?
N1 C25 1.456(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O7 Yb1 O5 74.37(9) 6 4_554 ?
O7 Yb1 O1 88.46(8) 6 . ?
O7 Yb1 O4 72.84(9) 6 7_556 ?
O7 Yb1 O6 147.12(9) 6 . ?
O7 Yb1 O9 138.47(9) 6 . ?
O1 Yb1 O5 102.86(9) . 4_554 ?
O1 Yb1 O4 88.59(9) . 7_556 ?
O1 Yb1 O6 86.73(8) . . ?
O1 Yb1 O9 79.69(9) . . ?
O2 Yb1 O7 91.38(9) 6_455 6 ?
O2 Yb1 O5 78.55(8) 6_455 4_554 ?
O2 Yb1 O1 178.47(9) 6_455 . ?
O2 Yb1 O4 89.91(9) 6_455 7_556 ?
O2 Yb1 O6 92.58(9) 6_455 . ?
O2 Yb1 O9 101.40(9) 6_455 . ?
O4 Yb1 O5 144.86(9) 7_556 4_554 ?
O4 Yb1 O9 145.25(9) 7_556 . ?
O6 Yb1 O5 138.32(9) . 4_554 ?
O6 Yb1 O4 74.53(9) . 7_556 ?
O6 Yb1 O9 72.25(9) . . ?
O9 Yb1 O5 69.89(9) . 4_554 ?
C16 O7 Yb1 137.2(2) . 6_455 ?
C15 O5 Yb1 137.9(2) . 3_545 ?
C1 O1 Yb1 139.9(2) . . ?
C1 O2 Yb1 152.3(2) . 6 ?
C15 O4 Yb1 143.7(2) . 7_556 ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C16 O6 Yb1 137.7(2) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 C15 120.6(3) . . ?
C11 C12 C15 120.2(3) . . ?
C3 C2 C1 119.2(3) . . ?
C7 C2 C1 120.5(3) . . ?
C7 C2 C3 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C17 120.1(3) . . ?
C17 C22 H22 119.9 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
O3 C8 C9 119.5(3) . . ?
O3 C8 C5 120.8(3) . . ?
C5 C8 C9 119.8(3) . . ?
O1 C1 O2 125.1(3) . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 C2 117.2(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C9 119.8(3) . . ?
C9 C14 H14 120.1 . . ?
C14 C9 C8 121.7(3) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 C14 119.7(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C22 C17 C18 120.1(3) . . ?
C22 C17 C16 119.8(3) . . ?
C18 C17 C16 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
O5 C15 O4 125.9(3) . . ?
O5 C15 C12 117.0(3) . . ?
O4 C15 C12 117.1(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
O7 C16 C17 117.2(3) . . ?
O6 C16 O7 125.5(3) . . ?
O6 C16 C17 117.2(3) . . ?
C21 C20 C23 118.1(3) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 C23 122.1(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C8 122.2(3) . . ?
C6 C5 C4 119.2(3) . . ?
C4 C5 C8 118.5(3) . . ?
C2 C7 C6 119.6(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O8 C23 C20 120.4(2) . . ?
O8 C23 C20 120.4(2) . 7_556 ?
C20 C23 C20 119.2(4) . 7_556 ?
C24 O9 Yb1 131.8(2) . . ?
O9 C24 H24 118.0 . . ?
O9 C24 N1 124.0(3) . . ?
N1 C24 H24 118.0 . . ?
C24 N1 C26 120.9(3) . . ?
C24 N1 C25 122.8(3) . . ?
C25 N1 C26 116.3(3) . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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 C16 O6 -88.0(4) 6_455 . . . ?
Yb1 O7 C16 C17 94.4(4) 6_455 . . . ?
Yb1 O5 C15 O4 -11.2(6) 3_545 . . . ?
Yb1 O5 C15 C12 167.4(2) 3_545 . . . ?
Yb1 O1 C1 O2 -29.3(6) . . . . ?
Yb1 O1 C1 C2 149.6(2) . . . . ?
Yb1 O2 C1 O1 -42.8(7) 6 . . . ?
Yb1 O2 C1 C2 138.3(4) 6 . . . ?
Yb1 O4 C15 O5 -66.4(5) 7_556 . . . ?
Yb1 O4 C15 C12 115.0(4) 7_556 . . . ?
Yb1 O6 C16 O7 12.1(6) . . . . ?
Yb1 O6 C16 C17 -170.3(2) . . . . ?
Yb1 O9 C24 N1 -137.2(3) . . . . ?
O3 C8 C9 C14 -125.7(4) . . . . ?
O3 C8 C9 C10 50.1(5) . . . . ?
O3 C8 C5 C6 -165.8(4) . . . . ?
O3 C8 C5 C4 11.3(5) . . . . ?
C13 C12 C11 C10 0.0(5) . . . . ?
C13 C12 C15 O5 -4.9(5) . . . . ?
C13 C12 C15 O4 173.9(3) . . . . ?
C13 C14 C9 C8 175.1(3) . . . . ?
C13 C14 C9 C10 -0.7(5) . . . . ?
C12 C13 C14 C9 1.4(5) . . . . ?
C12 C11 C10 C9 0.8(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C22 C21 C20 C19 -0.4(5) . . . . ?
C22 C21 C20 C23 -176.3(3) . . . . ?
C22 C17 C18 C19 -0.7(5) . . . . ?
C22 C17 C16 O7 12.9(5) . . . . ?
C22 C17 C16 O6 -164.9(3) . . . . ?
C11 C12 C15 O5 175.3(3) . . . . ?
C11 C12 C15 O4 -5.9(5) . . . . ?
C21 C22 C17 C18 -1.3(5) . . . . ?
C21 C22 C17 C16 179.0(3) . . . . ?
C21 C20 C19 C18 -1.6(5) . . . . ?
C21 C20 C23 O8 28.8(3) . . . . ?
C21 C20 C23 C20 -151.2(3) . . . 7_556 ?
C8 C9 C10 C11 -176.3(3) . . . . ?
C1 C2 C3 C4 176.2(3) . . . . ?
C1 C2 C7 C6 -176.6(3) . . . . ?
C14 C13 C12 C11 -1.1(5) . . . . ?
C14 C13 C12 C15 179.1(3) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
C9 C8 C5 C6 13.4(5) . . . . ?
C9 C8 C5 C4 -169.5(3) . . . . ?
C17 C22 C21 C20 1.8(5) . . . . ?
C17 C18 C19 C20 2.2(5) . . . . ?
C3 C2 C1 O1 172.9(3) . . . . ?
C3 C2 C1 O2 -8.1(5) . . . . ?
C3 C2 C7 C6 1.9(5) . . . . ?
C3 C4 C5 C8 -176.6(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C15 C12 C11 C10 179.8(3) . . . . ?
C18 C17 C16 O7 -166.8(3) . . . . ?
C18 C17 C16 O6 15.4(5) . . . . ?
C16 C17 C18 C19 179.0(3) . . . . ?
C5 C8 C9 C14 55.1(5) . . . . ?
C5 C8 C9 C10 -129.1(3) . . . . ?
C5 C6 C7 C2 -0.2(5) . . . . ?
C7 C2 C1 O1 -8.5(5) . . . . ?
C7 C2 C1 O2 170.5(3) . . . . ?
C7 C2 C3 C4 -2.3(5) . . . . ?
C7 C6 C5 C8 176.0(3) . . . . ?
C7 C6 C5 C4 -1.1(5) . . . . ?
C19 C20 C23 O8 -147.1(2) . . . . ?
C19 C20 C23 C20 32.9(2) . . . 7_556 ?
C23 C20 C19 C18 174.2(3) . . . . ?
O9 C24 N1 C26 0.9(5) . . . . ?
O9 C24 N1 C25 -178.6(3) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_109                 
;
PROBLEM: Short Inter D...A Contact  O4       ..O7       .       2.67 Ang.  
RESPONSE: the short inter D...A Contact does not exist.
;
