# 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 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. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2057508'
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Yttrium-organic Compound'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H9 N3 O21 Y2'
_chemical_formula_weight         817.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9905(7)
_cell_length_b                   14.5380(10)
_cell_length_c                   21.7767(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.917(2)
_cell_angle_gamma                90
_cell_volume                     2845.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6263
_cell_measurement_theta_min      1.871
_cell_measurement_theta_max      27.070

_exptl_crystal_description       Block-Shaped
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.159
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41108
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         27.070
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6263
_reflns_number_gt                5392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+3.4107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6263
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.24068(3) 0.50019(2) 0.23420(2) 0.01371(10) Uani 1 1 d . . . . .
Y2 Y 0.73871(3) 0.23801(2) 0.15532(2) 0.01475(10) Uani 1 1 d . . . . .
O13 O 0.9436(3) 0.70543(17) 0.42469(12) 0.0248(5) Uani 1 1 d . . . . .
O6 O 0.5521(3) 0.35045(17) 0.17853(12) 0.0240(6) Uani 1 1 d . . . . .
O2 O -0.0693(3) 0.64532(18) 0.29011(11) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.0388(3) 0.59701(17) 0.20426(11) 0.0219(5) Uani 1 1 d . . . . .
O19 O 0.1749(3) 0.55864(19) 0.33195(12) 0.0270(6) Uani 1 1 d . . . . .
O16 O 0.1368(3) 0.43921(18) 0.14197(11) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.6293(4) 0.4420(2) 0.09548(16) 0.0185(7) Uani 1 1 d . . . . .
O7 O 0.4336(3) 0.48383(17) 0.16218(12) 0.0233(5) Uani 1 1 d . . . . .
O8 O 0.9227(3) 0.24541(17) 0.07700(12) 0.0251(6) Uani 1 1 d . . . . .
O12 O 0.5753(3) 0.63548(17) 0.29945(12) 0.0251(5) Uani 1 1 d . . . . .
O11 O 0.4529(3) 0.50182(16) 0.29753(13) 0.0249(6) Uani 1 1 d . . . . .
C18 C 0.6544(4) 0.4425(2) 0.47130(18) 0.0270(8) Uani 1 1 d . . . . .
O15 O 0.6203(4) 0.3758(2) 0.51069(14) 0.0401(7) Uani 1 1 d . . . . .
H15A H 0.555680 0.342829 0.495427 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6239(4) 0.5198(2) 0.05984(17) 0.0218(7) Uani 1 1 d . . . . .
H10 H 0.559329 0.567718 0.068937 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8069(4) 0.4493(2) -0.00481(17) 0.0240(8) Uani 1 1 d . . . . .
H12 H 0.863945 0.448725 -0.040050 0.029 Uiso 1 1 calc R U . . .
O17 O 0.3135(3) 0.34261(17) 0.24951(13) 0.0304(6) Uani 1 1 d . . . . .
O18 O 0.3353(3) 0.65193(17) 0.22135(14) 0.0303(6) Uani 1 1 d . . . . .
O10 O 0.7238(4) 0.60020(18) -0.02669(13) 0.0377(7) Uani 1 1 d . . . . .
H10A H 0.782477 0.591221 -0.054512 0.057 Uiso 1 1 calc R U . . .
O9 O 0.9582(3) 0.27273(19) -0.02246(13) 0.0330(7) Uani 1 1 d . . . . .
C16 C 0.6263(4) 0.5287(2) 0.37862(16) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.7218(3) 0.37157(19) 0.08485(13) 0.0180(6) Uani 1 1 d . . . . .
C14 C 0.9046(4) 0.2914(2) 0.02857(16) 0.0201(7) Uani 1 1 d . . . . .
O14 O 0.9765(4) 0.6433(2) 0.51758(14) 0.0483(9) Uani 1 1 d . . . . .
C8 C 0.5299(4) 0.4250(2) 0.14999(15) 0.0179(7) Uani 1 1 d . . . . .
O100 O 0.7478(8) 0.7389(5) 0.6209(3) 0.149(3) Uani 1 1 d . . . . .
N3 N 0.7340(3) 0.58744(19) 0.39550(13) 0.0184(6) Uani 1 1 d . . . . .
O200 O 0.2633(4) 0.7284(2) 0.37751(18) 0.0554(9) Uani 1 1 d . . . . .
C17 C 0.5850(4) 0.4542(2) 0.41412(18) 0.0243(8) Uani 1 1 d . . . . .
H17 H 0.512868 0.412991 0.400170 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8010(4) 0.5748(2) 0.45025(17) 0.0212(7) Uani 1 1 d . . . . .
C4 C -0.2998(4) 0.7493(2) 0.10650(16) 0.0217(7) Uani 1 1 d . . . . .
C2 C -0.1660(3) 0.7007(2) 0.19619(16) 0.0169(7) Uani 1 1 d . . . . .
C15 C 0.5453(4) 0.5564(2) 0.32028(16) 0.0195(7) Uani 1 1 d . . . . .
C3 C -0.1883(4) 0.6957(2) 0.13332(15) 0.0191(7) Uani 1 1 d . . . . .
H3 H -0.130000 0.657280 0.109463 0.023 Uiso 1 1 calc R U . . .
C1 C -0.0554(4) 0.6426(2) 0.23214(16) 0.0174(7) Uani 1 1 d . . . . .
C19 C 0.7629(4) 0.5053(2) 0.48998(18) 0.0262(8) Uani 1 1 d . . . . .
H19 H 0.808655 0.500407 0.528442 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8073(4) 0.3755(2) 0.03486(15) 0.0187(7) Uani 1 1 d . . . . .
C21 C 0.9170(4) 0.6465(2) 0.46546(17) 0.0240(8) Uani 1 1 d . . . . .
C11 C 0.7182(4) 0.5251(2) 0.00943(17) 0.0237(8) Uani 1 1 d . . . . .
N1 N -0.2459(3) 0.75577(18) 0.23232(13) 0.0165(6) Uani 1 1 d . . . . .
C6 C -0.3496(3) 0.8096(2) 0.20543(15) 0.0164(6) Uani 1 1 d . . . . .
C5 C -0.3785(4) 0.8101(2) 0.14324(16) 0.0207(7) Uani 1 1 d . . . . .
H5 H -0.448740 0.849886 0.126154 0.025 Uiso 1 1 calc R U . . .
O3 O -0.4098(3) 0.85028(18) 0.30680(11) 0.0251(6) Uani 1 1 d . . . . .
C7 C -0.4378(4) 0.8657(2) 0.25085(16) 0.0171(7) Uani 1 1 d . . . . .
O4 O -0.5334(3) 0.91959(17) 0.23027(11) 0.0229(5) Uani 1 1 d . . . . .
O5 O -0.3310(3) 0.74285(18) 0.04606(12) 0.0310(6) Uani 1 1 d . . . . .
H5A H -0.312609 0.690605 0.034185 0.047 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
Y1 O11 2.336(3) . ?
Y1 O4 2.343(2) 2_445 ?
Y1 O7 2.369(2) . ?
Y1 O16 2.373(3) . ?
Y1 O19 2.376(2) . ?
Y1 O1 2.380(2) . ?
Y1 O18 2.382(3) . ?
Y1 O17 2.405(3) . ?
Y2 O2 2.368(2) 2_545 ?
Y2 O3 2.381(2) 2_545 ?
Y2 O8 2.397(2) . ?
Y2 O6 2.402(2) . ?
Y2 O13 2.420(3) 2_645 ?
Y2 O12 2.437(2) 2_645 ?
Y2 N1 2.460(3) 2_545 ?
Y2 N3 2.467(3) 2_645 ?
Y2 N2 2.478(3) . ?
O13 C21 1.259(4) . ?
O6 C8 1.264(4) . ?
O2 C1 1.271(4) . ?
O1 C1 1.241(4) . ?
C9 N2 1.341(4) . ?
C9 C10 1.373(5) . ?
C9 C8 1.517(4) . ?
O7 C8 1.248(4) . ?
O8 C14 1.257(4) . ?
O12 C15 1.266(4) . ?
O11 C15 1.246(4) . ?
C18 O15 1.333(4) . ?
C18 C19 1.392(5) . ?
C18 C17 1.394(5) . ?
O15 H15A 0.8200 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9300 . ?
C12 C13 1.377(5) . ?
C12 C11 1.398(5) . ?
C12 H12 0.9300 . ?
O10 C11 1.347(4) . ?
O10 H10A 0.8200 . ?
O9 C14 1.248(4) . ?
C16 N3 1.338(4) . ?
C16 C17 1.386(5) . ?
C16 C15 1.509(5) . ?
N2 C13 1.344(4) . ?
C14 C13 1.511(5) . ?
O14 C21 1.248(5) . ?
N3 C20 1.340(5) . ?
C17 H17 0.9300 . ?
C20 C19 1.377(5) . ?
C20 C21 1.508(5) . ?
C4 O5 1.345(4) . ?
C4 C3 1.391(5) . ?
C4 C5 1.393(5) . ?
C2 N1 1.340(4) . ?
C2 C3 1.382(5) . ?
C2 C1 1.513(5) . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
N1 C6 1.345(4) . ?
C6 C5 1.375(5) . ?
C6 C7 1.516(4) . ?
C5 H5 0.9300 . ?
O3 C7 1.260(4) . ?
C7 O4 1.241(4) . ?
O5 H5A 0.8200 . ?

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
O11 Y1 O4 117.15(9) . 2_445 ?
O11 Y1 O7 78.00(9) . . ?
O4 Y1 O7 139.73(9) 2_445 . ?
O11 Y1 O16 144.09(9) . . ?
O4 Y1 O16 77.78(8) 2_445 . ?
O7 Y1 O16 71.62(9) . . ?
O11 Y1 O19 71.35(9) . . ?
O4 Y1 O19 70.86(9) 2_445 . ?
O7 Y1 O19 145.54(9) . . ?
O16 Y1 O19 142.34(8) . . ?
O11 Y1 O1 140.16(9) . . ?
O4 Y1 O1 77.24(9) 2_445 . ?
O7 Y1 O1 116.20(9) . . ?
O16 Y1 O1 72.60(9) . . ?
O19 Y1 O1 80.46(9) . . ?
O11 Y1 O18 76.72(9) . . ?
O4 Y1 O18 142.11(9) 2_445 . ?
O7 Y1 O18 75.45(9) . . ?
O16 Y1 O18 112.52(10) . . ?
O19 Y1 O18 82.45(10) . . ?
O1 Y1 O18 72.08(9) . . ?
O11 Y1 O17 73.12(9) . . ?
O4 Y1 O17 72.18(9) 2_445 . ?
O7 Y1 O17 78.19(9) . . ?
O16 Y1 O17 82.19(10) . . ?
O19 Y1 O17 106.72(10) . . ?
O1 Y1 O17 143.75(9) . . ?
O18 Y1 O17 143.28(9) . . ?
O2 Y2 O3 129.30(8) 2_545 2_545 ?
O2 Y2 O8 147.07(9) 2_545 . ?
O3 Y2 O8 76.49(9) 2_545 . ?
O2 Y2 O6 79.90(9) 2_545 . ?
O3 Y2 O6 84.85(9) 2_545 . ?
O8 Y2 O6 127.69(8) . . ?
O2 Y2 O13 79.41(9) 2_545 2_645 ?
O3 Y2 O13 144.10(9) 2_545 2_645 ?
O8 Y2 O13 87.92(9) . 2_645 ?
O6 Y2 O13 79.47(9) . 2_645 ?
O2 Y2 O12 83.79(9) 2_545 2_645 ?
O3 Y2 O12 81.01(9) 2_545 2_645 ?
O8 Y2 O12 80.68(9) . 2_645 ?
O6 Y2 O12 143.95(9) . 2_645 ?
O13 Y2 O12 128.61(8) 2_645 2_645 ?
O2 Y2 N1 64.37(8) 2_545 2_545 ?
O3 Y2 N1 64.97(8) 2_545 2_545 ?
O8 Y2 N1 134.05(9) . 2_545 ?
O6 Y2 N1 74.14(9) . 2_545 ?
O13 Y2 N1 138.02(9) 2_645 2_545 ?
O12 Y2 N1 69.82(9) 2_645 2_545 ?
O2 Y2 N3 77.85(9) 2_545 2_645 ?
O3 Y2 N3 134.06(9) 2_545 2_645 ?
O8 Y2 N3 69.27(9) . 2_645 ?
O6 Y2 N3 140.63(9) . 2_645 ?
O13 Y2 N3 64.81(9) 2_645 2_645 ?
O12 Y2 N3 64.28(9) 2_645 2_645 ?
N1 Y2 N3 122.55(9) 2_545 2_645 ?
O2 Y2 N2 136.32(9) 2_545 . ?
O3 Y2 N2 73.16(9) 2_545 . ?
O8 Y2 N2 63.93(8) . . ?
O6 Y2 N2 63.96(8) . . ?
O13 Y2 N2 70.94(9) 2_645 . ?
O12 Y2 N2 139.87(9) 2_645 . ?
N1 Y2 N2 122.28(9) 2_545 . ?
N3 Y2 N2 115.03(9) 2_645 . ?
C21 O13 Y2 120.4(2) . 2_655 ?
C8 O6 Y2 125.8(2) . . ?
C1 O2 Y2 126.2(2) . 2 ?
C1 O1 Y1 134.8(2) . . ?
N2 C9 C10 123.2(3) . . ?
N2 C9 C8 112.7(3) . . ?
C10 C9 C8 124.1(3) . . ?
C8 O7 Y1 136.7(2) . . ?
C14 O8 Y2 122.7(2) . . ?
C15 O12 Y2 124.0(2) . 2_655 ?
C15 O11 Y1 140.7(2) . . ?
O15 C18 C19 117.1(4) . . ?
O15 C18 C17 124.0(3) . . ?
C19 C18 C17 118.9(3) . . ?
C18 O15 H15A 109.5 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C11 O10 H10A 109.5 . . ?
N3 C16 C17 123.0(3) . . ?
N3 C16 C15 113.5(3) . . ?
C17 C16 C15 123.2(3) . . ?
C9 N2 C13 118.1(3) . . ?
C9 N2 Y2 121.5(2) . . ?
C13 N2 Y2 120.3(2) . . ?
O9 C14 O8 125.8(3) . . ?
O9 C14 C13 119.3(3) . . ?
O8 C14 C13 114.9(3) . . ?
O7 C8 O6 126.0(3) . . ?
O7 C8 C9 118.3(3) . . ?
O6 C8 C9 115.7(3) . . ?
C16 N3 C20 118.0(3) . . ?
C16 N3 Y2 121.3(2) . 2_655 ?
C20 N3 Y2 118.3(2) . 2_655 ?
C16 C17 C18 118.2(3) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N3 C20 C19 123.1(3) . . ?
N3 C20 C21 113.6(3) . . ?
C19 C20 C21 123.2(3) . . ?
O5 C4 C3 120.6(3) . . ?
O5 C4 C5 120.4(3) . . ?
C3 C4 C5 118.9(3) . . ?
N1 C2 C3 122.9(3) . . ?
N1 C2 C1 112.6(3) . . ?
C3 C2 C1 124.5(3) . . ?
O11 C15 O12 125.5(3) . . ?
O11 C15 C16 118.3(3) . . ?
O12 C15 C16 116.2(3) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
O1 C1 O2 125.5(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 C2 115.0(3) . . ?
C20 C19 C18 118.5(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N2 C13 C12 123.1(3) . . ?
N2 C13 C14 112.2(3) . . ?
C12 C13 C14 124.7(3) . . ?
O14 C21 O13 125.7(3) . . ?
O14 C21 C20 117.3(3) . . ?
O13 C21 C20 117.0(3) . . ?
O10 C11 C12 118.8(3) . . ?
O10 C11 C10 122.1(3) . . ?
C12 C11 C10 119.0(3) . . ?
C2 N1 C6 117.8(3) . . ?
C2 N1 Y2 121.0(2) . 2 ?
C6 N1 Y2 120.1(2) . 2 ?
N1 C6 C5 123.4(3) . . ?
N1 C6 C7 113.3(3) . . ?
C5 C6 C7 123.2(3) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C7 O3 Y2 125.1(2) . 2 ?
O4 C7 O3 126.0(3) . . ?
O4 C7 C6 118.0(3) . . ?
O3 C7 C6 115.9(3) . . ?
C7 O4 Y1 138.3(2) . 2_455 ?
C4 O5 H5A 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
N2 C9 C10 C11 1.0(6) . . . . ?
C8 C9 C10 C11 -177.6(3) . . . . ?
C10 C9 N2 C13 -3.8(5) . . . . ?
C8 C9 N2 C13 175.0(3) . . . . ?
C10 C9 N2 Y2 175.5(3) . . . . ?
C8 C9 N2 Y2 -5.7(4) . . . . ?
Y2 O8 C14 O9 -149.5(3) . . . . ?
Y2 O8 C14 C13 29.8(4) . . . . ?
Y1 O7 C8 O6 -2.1(6) . . . . ?
Y1 O7 C8 C9 176.8(2) . . . . ?
Y2 O6 C8 O7 -179.5(3) . . . . ?
Y2 O6 C8 C9 1.6(4) . . . . ?
N2 C9 C8 O7 -176.2(3) . . . . ?
C10 C9 C8 O7 2.5(5) . . . . ?
N2 C9 C8 O6 2.8(4) . . . . ?
C10 C9 C8 O6 -178.5(3) . . . . ?
C17 C16 N3 C20 -2.3(5) . . . . ?
C15 C16 N3 C20 172.5(3) . . . . ?
C17 C16 N3 Y2 -164.6(3) . . . 2_655 ?
C15 C16 N3 Y2 10.1(4) . . . 2_655 ?
N3 C16 C17 C18 3.1(5) . . . . ?
C15 C16 C17 C18 -171.2(3) . . . . ?
O15 C18 C17 C16 177.2(4) . . . . ?
C19 C18 C17 C16 -0.7(5) . . . . ?
C16 N3 C20 C19 -0.9(5) . . . . ?
Y2 N3 C20 C19 162.0(3) 2_655 . . . ?
C16 N3 C20 C21 -178.2(3) . . . . ?
Y2 N3 C20 C21 -15.3(4) 2_655 . . . ?
Y1 O11 C15 O12 -22.9(6) . . . . ?
Y1 O11 C15 C16 155.1(3) . . . . ?
Y2 O12 C15 O11 -178.6(2) 2_655 . . . ?
Y2 O12 C15 C16 3.3(4) 2_655 . . . ?
N3 C16 C15 O11 173.2(3) . . . . ?
C17 C16 C15 O11 -12.1(5) . . . . ?
N3 C16 C15 O12 -8.6(4) . . . . ?
C17 C16 C15 O12 166.1(3) . . . . ?
N1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C4 176.3(3) . . . . ?
O5 C4 C3 C2 -176.2(3) . . . . ?
C5 C4 C3 C2 3.9(5) . . . . ?
Y1 O1 C1 O2 -2.9(5) . . . . ?
Y1 O1 C1 C2 177.4(2) . . . . ?
Y2 O2 C1 O1 176.3(2) 2 . . . ?
Y2 O2 C1 C2 -4.0(4) 2 . . . ?
N1 C2 C1 O1 -171.0(3) . . . . ?
C3 C2 C1 O1 11.6(5) . . . . ?
N1 C2 C1 O2 9.3(4) . . . . ?
C3 C2 C1 O2 -168.1(3) . . . . ?
N3 C20 C19 C18 3.1(6) . . . . ?
C21 C20 C19 C18 -179.9(3) . . . . ?
O15 C18 C19 C20 179.7(4) . . . . ?
C17 C18 C19 C20 -2.1(6) . . . . ?
C9 N2 C13 C12 1.7(5) . . . . ?
Y2 N2 C13 C12 -177.6(3) . . . . ?
C9 N2 C13 C14 -179.5(3) . . . . ?
Y2 N2 C13 C14 1.1(4) . . . . ?
C11 C12 C13 N2 3.0(6) . . . . ?
C11 C12 C13 C14 -175.6(3) . . . . ?
O9 C14 C13 N2 160.4(3) . . . . ?
O8 C14 C13 N2 -19.0(5) . . . . ?
O9 C14 C13 C12 -20.8(6) . . . . ?
O8 C14 C13 C12 159.8(4) . . . . ?
Y2 O13 C21 O14 -156.5(3) 2_655 . . . ?
Y2 O13 C21 C20 22.2(4) 2_655 . . . ?
N3 C20 C21 O14 174.9(4) . . . . ?
C19 C20 C21 O14 -2.4(6) . . . . ?
N3 C20 C21 O13 -4.0(5) . . . . ?
C19 C20 C21 O13 178.7(4) . . . . ?
C13 C12 C11 O10 175.7(4) . . . . ?
C13 C12 C11 C10 -5.7(6) . . . . ?
C9 C10 C11 O10 -177.7(4) . . . . ?
C9 C10 C11 C12 3.9(6) . . . . ?
C3 C2 N1 C6 -1.5(5) . . . . ?
C1 C2 N1 C6 -179.0(3) . . . . ?
C3 C2 N1 Y2 166.8(3) . . . 2 ?
C1 C2 N1 Y2 -10.7(4) . . . 2 ?
C2 N1 C6 C5 0.8(5) . . . . ?
Y2 N1 C6 C5 -167.7(3) 2 . . . ?
C2 N1 C6 C7 177.4(3) . . . . ?
Y2 N1 C6 C7 8.9(4) 2 . . . ?
N1 C6 C5 C4 2.3(5) . . . . ?
C7 C6 C5 C4 -174.0(3) . . . . ?
O5 C4 C5 C6 175.6(3) . . . . ?
C3 C4 C5 C6 -4.6(5) . . . . ?
Y2 O3 C7 O4 175.0(2) 2 . . . ?
Y2 O3 C7 C6 -2.3(4) 2 . . . ?
N1 C6 C7 O4 178.0(3) . . . . ?
C5 C6 C7 O4 -5.4(5) . . . . ?
N1 C6 C7 O3 -4.5(4) . . . . ?
C5 C6 C7 O3 172.1(3) . . . . ?
O3 C7 O4 Y1 -14.6(6) . . . 2_455 ?
C6 C7 O4 Y1 162.6(2) . . . 2_455 ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.193

