# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 2071293'
loop_
_audit_author_name
_audit_author_address
'Antonio Rodriguez-Dieguez'
;University of Granada
Spain
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Poly{[hexa(mu3-3-amino-4-hydroxybenzoate-k2O,O':kO'':k2N,O''')tri(mu3-hydroxide-kO:kO':kO'')tri(dimethylformamide-kO)pentayttrium(III)]pentahydrate}
_chemical_formula_moiety         'C51 H54 N9 O24 Y5, [H2O]'
_chemical_formula_sum            'C51 H56 N9 O25 Y5'
_chemical_formula_weight         1639.59
_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'
Y Y -2.7962 3.5667 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   14.730(3)
_cell_length_b                   14.730
_cell_length_c                   17.616(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3310.1(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.358
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12673
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        23.358
_diffrn_reflns_theta_max         23.358
_diffrn_reflns_theta_min         2.766
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1260
_reflns_number_total             1667
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.022
_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)+(0.0542P)²+12.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          
;
The DMF ligand is disordered. Attempts at modelling this disorder have 
failed -- and in any case, not much could be learned from such a model. Unfortunately, 
this means that the currently modelled DMF atoms are in such positions, that no 
solvent masking routine can evaluate the existing void properly nor can the number 
of electrons in that void be determined. We therefore leave the void 'unmasked' 
and assume that the moiety present in this void is one water molecule.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H2DA(0.5) H2DB(0.5) H2DC(0.5) H3DA(0.5) H3DB(0.5) H3DC(0.5)
4.a Everything fixed:
 H2DA, H2DB, H2DC, H3DA, H3DB, H3DC
4.b Ternary CH refined with riding coordinates:
 O1H(H1H)
4.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C1D(H1D)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.666667 0.333333 0.15153(5) 0.0144(3) Uani 1 3 d S T P . .
Y2 Y 0.39632(6) 0.14843(6) 0.250000 0.0147(3) Uani 1 2 d S T P . .
C1 C 0.3285(5) 0.3319(5) 0.6335(3) 0.0218(11) Uani 1 1 d . . . . .
C2 C 0.3642(5) 0.3106(5) 0.5598(4) 0.0237(12) Uani 1 1 d . . . . .
C3 C 0.4681(5) 0.3746(5) 0.5362(3) 0.0224(12) Uani 1 1 d . . . . .
H3 H 0.515976 0.429439 0.568399 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5019(4) 0.3594(4) 0.4674(3) 0.0195(11) Uani 1 1 d . . . . .
C5 C 0.4330(4) 0.2809(5) 0.4169(3) 0.0212(12) Uani 1 1 d . . . . .
C6 C 0.3280(5) 0.2190(5) 0.4404(4) 0.0292(14) Uani 1 1 d . . . . .
H6 H 0.278593 0.166636 0.407361 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2956(5) 0.2333(5) 0.5107(4) 0.0313(14) Uani 1 1 d . . . . .
H7 H 0.224756 0.189070 0.525735 0.038 Uiso 1 1 calc R U . . .
N1 N 0.6082(4) 0.4219(4) 0.4414(3) 0.0254(11) Uani 1 1 d . . . . .
H1A H 0.651568 0.441735 0.482427 0.030 Uiso 1 1 calc R U . . .
H1B H 0.615515 0.481210 0.419574 0.030 Uiso 1 1 calc R U . . .
O1 O 0.2422(3) 0.2664(3) 0.6628(2) 0.0293(10) Uani 1 1 d . . . . .
O2 O 0.3850(3) 0.4212(3) 0.6647(2) 0.0284(10) Uani 1 1 d . . . . .
O3 O 0.4712(3) 0.2666(3) 0.3517(2) 0.0225(9) Uani 1 1 d . . . . .
C1D C 0.2348(13) 0.2613(13) 0.250000 0.124(8) Uani 1 2 d S T P . .
H1D H 0.160513 0.219303 0.250000 0.149 Uiso 1 2 calc R U P . .
C2D C 0.3959(15) 0.4357(16) 0.250000 0.159(11) Uani 1 2 d S T P . .
H2DA H 0.423360 0.451470 0.301370 0.238 Uiso 0.5 1 d . U P A -1
H2DB H 0.416580 0.502690 0.225140 0.238 Uiso 0.5 1 d . U P B -1
H2DC H 0.429720 0.403460 0.223490 0.238 Uiso 0.5 1 d . U P C -1
C3D C 0.217(2) 0.4213(18) 0.250000 0.26(2) Uani 1 2 d S T P . .
H3DA H 0.191800 0.434300 0.198670 0.390 Uiso 0.5 1 d . U P D -1
H3DB H 0.238170 0.486110 0.277530 0.390 Uiso 0.5 1 d . U P E -1
H3DC H 0.138190 0.374400 0.273810 0.390 Uiso 0.5 1 d . U P F -1
N1D N 0.2794(10) 0.3696(10) 0.250000 0.097(5) Uani 1 2 d S T P . .
O1D O 0.2860(6) 0.2180(6) 0.250000 0.0455(17) Uani 1 2 d S T P . .
O1H O 0.5776(4) 0.2134(4) 0.250000 0.0157(12) Uani 1 2 d S T P . .
H1H H 0.593781 0.155033 0.249999 0.024 Uiso 1 2 calc R U P . .


_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
Y1 Y1 3.469(2) 10_556 ?
Y1 Y2 3.9293(10) . ?
Y1 Y2 3.9293(10) 2_655 ?
Y1 N1 2.500(5) 12_666 ?
Y1 N1 2.500(5) 11_656 ?
Y1 N1 2.500(5) 10_556 ?
Y1 O3 2.536(4) 12_666 ?
Y1 O3 2.536(4) 10_556 ?
Y1 O3 2.536(4) 11_656 ?
Y1 O1H 2.353(4) 2_655 ?
Y1 O1H 2.353(4) 3_665 ?
Y1 O1H 2.353(4) . ?
Y2 C1 2.766(6) 8_556 ?
Y2 C1 2.766(6) 5_554 ?
Y2 O1 2.423(4) 5_554 ?
Y2 O1 2.423(4) 8_556 ?
Y2 O2 2.394(4) 8_556 ?
Y2 O2 2.394(4) 5_554 ?
Y2 O3 2.354(4) . ?
Y2 O3 2.354(4) 10_556 ?
Y2 O1D 2.315(6) . ?
Y2 O1H 2.343(5) . ?
C1 C2 1.491(9) . ?
C1 O1 1.260(7) . ?
C1 O2 1.276(7) . ?
C2 C3 1.401(8) . ?
C2 C7 1.384(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(8) . ?
C4 C5 1.409(8) . ?
C4 N1 1.438(7) . ?
C5 C6 1.410(8) . ?
C5 O3 1.340(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(9) . ?
C7 H7 0.9500 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C1D H1D 0.9500 . ?
C1D N1D 1.389(19) . ?
C1D O1D 1.206(14) . ?
C2D H2DA 0.9707 . ?
C2D H2DB 0.9784 . ?
C2D H2DC 0.9634 . ?
C2D N1D 1.49(2) . ?
C3D H3DA 1.0323 . ?
C3D H3DB 0.9728 . ?
C3D H3DC 1.0973 . ?
C3D N1D 1.46(2) . ?
O1H H1H 1.0000 . ?

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
Y1 Y1 Y2 63.802(15) 10_556 . ?
Y1 Y1 Y2 63.801(15) 10_556 2_655 ?
Y2 Y1 Y2 101.98(2) 2_655 . ?
N1 Y1 Y1 130.92(12) 11_656 10_556 ?
N1 Y1 Y1 130.92(12) 10_556 10_556 ?
N1 Y1 Y1 130.92(12) 12_666 10_556 ?
N1 Y1 Y2 158.62(12) 12_666 . ?
N1 Y1 Y2 77.26(12) 12_666 2_655 ?
N1 Y1 Y2 99.03(11) 11_656 2_655 ?
N1 Y1 Y2 158.62(12) 10_556 2_655 ?
N1 Y1 Y2 77.26(12) 11_656 . ?
N1 Y1 Y2 99.03(11) 10_556 . ?
N1 Y1 N1 81.74(18) 12_666 10_556 ?
N1 Y1 N1 81.74(18) 11_656 10_556 ?
N1 Y1 N1 81.74(18) 12_666 11_656 ?
N1 Y1 O3 137.65(15) 10_556 11_656 ?
N1 Y1 O3 64.32(14) 12_666 12_666 ?
N1 Y1 O3 64.32(14) 10_556 10_556 ?
N1 Y1 O3 64.32(14) 11_656 11_656 ?
N1 Y1 O3 69.50(14) 10_556 12_666 ?
N1 Y1 O3 137.65(15) 11_656 12_666 ?
N1 Y1 O3 69.50(14) 12_666 11_656 ?
N1 Y1 O3 137.65(15) 12_666 10_556 ?
N1 Y1 O3 69.50(14) 11_656 10_556 ?
O3 Y1 Y1 91.30(9) 12_666 10_556 ?
O3 Y1 Y1 91.30(9) 10_556 10_556 ?
O3 Y1 Y1 91.29(9) 11_656 10_556 ?
O3 Y1 Y2 34.97(9) 11_656 2_655 ?
O3 Y1 Y2 136.10(9) 12_666 . ?
O3 Y1 Y2 34.97(9) 10_556 . ?
O3 Y1 Y2 136.10(9) 10_556 2_655 ?
O3 Y1 Y2 97.40(9) 12_666 2_655 ?
O3 Y1 Y2 97.40(9) 11_656 . ?
O3 Y1 O3 119.950(11) 11_656 10_556 ?
O3 Y1 O3 119.951(15) 11_656 12_666 ?
O3 Y1 O3 119.947(9) 12_666 10_556 ?
O1H Y1 Y1 42.50(9) . 10_556 ?
O1H Y1 Y1 42.50(9) 2_655 10_556 ?
O1H Y1 Y1 42.50(9) 3_665 10_556 ?
O1H Y1 Y2 33.12(12) 2_655 2_655 ?
O1H Y1 Y2 102.21(10) 3_665 2_655 ?
O1H Y1 Y2 69.48(13) 3_665 . ?
O1H Y1 Y2 33.12(12) . . ?
O1H Y1 Y2 102.21(11) 2_655 . ?
O1H Y1 Y2 69.48(13) . 2_655 ?
O1H Y1 N1 131.82(17) . 10_556 ?
O1H Y1 N1 88.77(15) 2_655 12_666 ?
O1H Y1 N1 143.46(17) . 12_666 ?
O1H Y1 N1 131.82(17) 3_665 12_666 ?
O1H Y1 N1 143.46(17) 3_665 11_656 ?
O1H Y1 N1 88.77(15) . 11_656 ?
O1H Y1 N1 131.82(17) 2_655 11_656 ?
O1H Y1 N1 143.46(17) 2_655 10_556 ?
O1H Y1 N1 88.77(15) 3_665 10_556 ?
O1H Y1 O3 133.57(13) 3_665 11_656 ?
O1H Y1 O3 133.57(13) 2_655 10_556 ?
O1H Y1 O3 68.09(15) 3_665 12_666 ?
O1H Y1 O3 74.57(16) . 11_656 ?
O1H Y1 O3 74.57(16) 3_665 10_556 ?
O1H Y1 O3 68.09(15) . 10_556 ?
O1H Y1 O3 133.57(13) . 12_666 ?
O1H Y1 O3 68.09(15) 2_655 11_656 ?
O1H Y1 O3 74.57(16) 2_655 12_666 ?
O1H Y1 O1H 71.61(14) . 3_665 ?
O1H Y1 O1H 71.62(15) 2_655 . ?
O1H Y1 O1H 71.62(15) 2_655 3_665 ?
Y1 Y2 Y1 52.40(3) . 10_556 ?
C1 Y2 Y1 134.45(13) 8_556 . ?
C1 Y2 Y1 92.57(12) 8_556 10_556 ?
C1 Y2 Y1 134.45(13) 5_554 10_556 ?
C1 Y2 Y1 92.57(12) 5_554 . ?
C1 Y2 C1 95.8(2) 5_554 8_556 ?
O1 Y2 Y1 161.37(10) 8_556 . ?
O1 Y2 Y1 161.37(10) 5_554 10_556 ?
O1 Y2 Y1 112.82(10) 8_556 10_556 ?
O1 Y2 Y1 112.83(10) 5_554 . ?
O1 Y2 C1 27.10(16) 8_556 8_556 ?
O1 Y2 C1 27.10(16) 5_554 5_554 ?
O1 Y2 C1 92.91(16) 5_554 8_556 ?
O1 Y2 C1 92.91(16) 8_556 5_554 ?
O1 Y2 O1 78.7(2) 5_554 8_556 ?
O2 Y2 Y1 75.52(11) 8_556 10_556 ?
O2 Y2 Y1 107.69(10) 8_556 . ?
O2 Y2 Y1 107.69(10) 5_554 10_556 ?
O2 Y2 Y1 75.52(11) 5_554 . ?
O2 Y2 C1 27.45(16) 5_554 5_554 ?
O2 Y2 C1 27.45(16) 8_556 8_556 ?
O2 Y2 C1 92.52(17) 8_556 5_554 ?
O2 Y2 C1 92.52(17) 5_554 8_556 ?
O2 Y2 O1 102.22(15) 5_554 8_556 ?
O2 Y2 O1 54.28(14) 5_554 5_554 ?
O2 Y2 O1 54.28(14) 8_556 8_556 ?
O2 Y2 O1 102.22(15) 8_556 5_554 ?
O2 Y2 O2 77.7(2) 5_554 8_556 ?
O3 Y2 Y1 83.45(10) . . ?
O3 Y2 Y1 38.15(9) 10_556 . ?
O3 Y2 Y1 38.14(9) . 10_556 ?
O3 Y2 Y1 83.45(10) 10_556 10_556 ?
O3 Y2 C1 81.90(16) 10_556 5_554 ?
O3 Y2 C1 171.64(16) 10_556 8_556 ?
O3 Y2 C1 171.64(16) . 5_554 ?
O3 Y2 C1 81.90(16) . 8_556 ?
O3 Y2 O1 88.69(15) 10_556 5_554 ?
O3 Y2 O1 88.69(15) . 8_556 ?
O3 Y2 O1 160.48(14) . 5_554 ?
O3 Y2 O1 160.48(14) 10_556 8_556 ?
O3 Y2 O2 81.76(14) 10_556 5_554 ?
O3 Y2 O2 144.30(14) . 5_554 ?
O3 Y2 O2 81.75(14) . 8_556 ?
O3 Y2 O2 144.30(14) 10_556 8_556 ?
O3 Y2 O3 99.2(2) 10_556 . ?
O1D Y2 Y1 112.69(17) . . ?
O1D Y2 Y1 112.69(17) . 10_556 ?
O1D Y2 C1 107.24(17) . 8_556 ?
O1D Y2 C1 107.24(17) . 5_554 ?
O1D Y2 O1 82.54(18) . 8_556 ?
O1D Y2 O1 82.54(18) . 5_554 ?
O1D Y2 O2 133.60(14) . 5_554 ?
O1D Y2 O2 133.60(14) . 8_556 ?
O1D Y2 O3 81.10(16) . 10_556 ?
O1D Y2 O3 81.10(16) . . ?
O1D Y2 O1H 136.8(2) . . ?
O1H Y2 Y1 33.28(8) . 10_556 ?
O1H Y2 Y1 33.28(8) . . ?
O1H Y2 C1 101.30(15) . 8_556 ?
O1H Y2 C1 101.30(15) . 5_554 ?
O1H Y2 O1 128.10(13) . 5_554 ?
O1H Y2 O1 128.10(13) . 8_556 ?
O1H Y2 O2 75.25(14) . 8_556 ?
O1H Y2 O2 75.25(14) . 5_554 ?
O1H Y2 O3 71.42(12) . . ?
O1H Y2 O3 71.42(12) . 10_556 ?
C2 C1 Y2 167.2(4) . 9_556 ?
O1 C1 Y2 61.1(3) . 9_556 ?
O1 C1 C2 121.5(5) . . ?
O1 C1 O2 120.1(5) . . ?
O2 C1 Y2 59.9(3) . 9_556 ?
O2 C1 C2 118.4(5) . . ?
C3 C2 C1 119.9(5) . . ?
C7 C2 C1 121.9(6) . . ?
C7 C2 C3 118.1(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 N1 123.0(5) . . ?
C5 C4 N1 115.6(5) . . ?
C4 C5 C6 116.9(5) . . ?
O3 C5 C4 118.9(5) . . ?
O3 C5 C6 124.2(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
Y1 N1 H1A 108.5 10_556 . ?
Y1 N1 H1B 108.5 10_556 . ?
C4 N1 Y1 115.0(4) . 10_556 ?
C4 N1 H1A 108.5 . . ?
C4 N1 H1B 108.5 . . ?
H1A N1 H1B 107.5 . . ?
C1 O1 Y2 91.8(3) . 9_556 ?
C1 O2 Y2 92.7(3) . 9_556 ?
Y2 O3 Y1 106.88(14) . 10_556 ?
C5 O3 Y1 116.3(3) . 10_556 ?
C5 O3 Y2 133.6(4) . . ?
N1D C1D H1D 118.5 . . ?
O1D C1D H1D 118.5 . . ?
O1D C1D N1D 123.0(15) . . ?
H2DA C2D H2DB 107.1 . . ?
H2DA C2D H2DC 108.3 . . ?
H2DB C2D H2DC 107.7 . . ?
N1D C2D H2DA 111.2 . . ?
N1D C2D H2DB 109.5 . . ?
N1D C2D H2DC 112.8 . . ?
H3DA C3D H3DB 102.8 . . ?
H3DA C3D H3DC 94.8 . . ?
H3DB C3D H3DC 98.3 . . ?
N1D C3D H3DA 118.6 . . ?
N1D C3D H3DB 122.6 . . ?
N1D C3D H3DC 114.7 . . ?
C1D N1D C2D 118.7(13) . . ?
C1D N1D C3D 122.8(15) . . ?
C3D N1D C2D 118.6(15) . . ?
C1D O1D Y2 175.3(10) . . ?
Y1 O1H Y1 95.00(18) . 10_556 ?
Y1 O1H H1H 111.2 10_556 . ?
Y1 O1H H1H 111.2 . . ?
Y2 O1H Y1 113.60(16) . . ?
Y2 O1H Y1 113.60(16) . 10_556 ?
Y2 O1H H1H 111.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A N1 0.91 2.92 3.272(8) 104.7 3_665 yes
N1 H1B O2 0.91 2.07 2.936(7) 158.5 7_666 yes

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
