# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_PP-Dy
_database_code_depnum_ccdc_archive 'CCDC 2222488'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H18 Cl2 Dy N7 O5'
_chemical_formula_weight         585.74

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.871(3)
_cell_length_b                   11.468(5)
_cell_length_c                   11.794(5)
_cell_angle_alpha                93.420(4)
_cell_angle_beta                 98.291(5)
_cell_angle_gamma                99.303(6)
_cell_volume                     1035.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3645
_cell_measurement_theta_min      2.621
_cell_measurement_theta_max      25.018

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.903
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10636
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.621
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3645
_reflns_number_gt                3454
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0203P)²+1.0937P] 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         3645
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
Dy1 Dy 0.64849(2) 0.62747(2) 0.71004(2) 0.02136(7) Uani 1 1 d . . . . .
Cl1 Cl 0.86586(15) 0.65983(9) 0.90721(9) 0.0395(3) Uani 1 1 d . . . . .
Cl2 Cl 0.17504(17) 0.29135(11) 0.64073(10) 0.0535(3) Uani 1 1 d . . . . .
N1 N 0.7693(4) 0.8516(2) 0.7188(3) 0.0278(7) Uani 1 1 d . . . . .
H1A H 0.864338 0.880660 0.695089 0.033 Uiso 1 1 calc R U . . .
N2 N 0.6604(4) 0.9208(3) 0.7670(3) 0.0277(7) Uani 1 1 d . . . . .
H2 H 0.683214 0.996990 0.772165 0.033 Uiso 1 1 calc R U . . .
N3 N 0.4555(5) 1.0557(3) 0.8590(3) 0.0417(9) Uani 1 1 d . . . . .
N4 N 0.1388(6) 0.9509(4) 0.9168(5) 0.0677(14) Uani 1 1 d . . . . .
N5 N 0.4529(4) 0.5166(2) 0.4502(3) 0.0244(7) Uani 1 1 d . . . . .
N6 N 0.2658(4) 0.5880(3) 0.2729(3) 0.0263(7) Uani 1 1 d . . . . .
N7 N 0.2421(4) 0.8280(3) 0.2602(3) 0.0312(8) Uani 1 1 d . . . . .
O1 O 0.7340(7) 0.9363(4) 0.4866(4) 0.0871(13) Uani 1 1 d . . . . .
H1 H 0.735743 0.873710 0.449636 0.131 Uiso 1 1 calc R U . . .
O2 O 0.4936(3) 0.6984(2) 0.5525(2) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.4880(3) 0.7540(2) 0.8006(2) 0.0294(6) Uani 1 1 d . . . . .
O4 O 0.4092(4) 0.5063(2) 0.7689(3) 0.0394(7) Uani 1 1 d . . . . .
O5 O 0.8893(4) 0.6553(3) 0.6070(3) 0.0388(7) Uani 1 1 d . . . . .
C1 C 0.5226(5) 0.8639(3) 0.8039(3) 0.0250(8) Uani 1 1 d . . . . .
C2 C 0.4045(5) 0.9386(3) 0.8502(3) 0.0259(8) Uani 1 1 d . . . . .
C3 C 0.2495(6) 0.8867(4) 0.8797(4) 0.0473(12) Uani 1 1 d . . . . .
H3 H 0.220876 0.804402 0.873712 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1912(6) 1.0671(4) 0.9275(5) 0.0511(13) Uani 1 1 d . . . . .
H4 H 0.120107 1.115127 0.956374 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3450(6) 1.1193(4) 0.8980(4) 0.0464(12) Uani 1 1 d . . . . .
H5 H 0.373702 1.201543 0.905258 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4344(5) 0.6279(3) 0.4632(3) 0.0230(8) Uani 1 1 d . . . . .
C7 C 0.3381(5) 0.6698(3) 0.3592(3) 0.0226(8) Uani 1 1 d . . . . .
C8 C 0.3260(5) 0.7890(3) 0.3530(3) 0.0292(9) Uani 1 1 d . . . . .
H8 H 0.377740 0.842937 0.415211 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1695(5) 0.7467(3) 0.1756(4) 0.0350(10) Uani 1 1 d . . . . .
H9 H 0.108482 0.770302 0.109830 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1805(5) 0.6276(3) 0.1806(3) 0.0334(10) Uani 1 1 d . . . . .
H10 H 0.127310 0.574106 0.118366 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8045(9) 1.0309(5) 0.4296(5) 0.0804(19) Uani 1 1 d . . . . .
H11A H 0.712915 1.069840 0.395698 0.121 Uiso 1 1 calc R U . . .
H11B H 0.862830 1.001975 0.370415 0.121 Uiso 1 1 calc R U . . .
H11C H 0.886502 1.086129 0.483366 0.121 Uiso 1 1 calc R U . . .
C12 C 0.3339(7) 0.5131(5) 0.8719(4) 0.0608(15) Uani 1 1 d . . . . .
H12A H 0.409196 0.570072 0.927763 0.091 Uiso 1 1 calc R U . . .
H12B H 0.319840 0.436822 0.902045 0.091 Uiso 1 1 calc R U . . .
H12C H 0.222301 0.537151 0.855200 0.091 Uiso 1 1 calc R U . . .
C13 C 1.0564(6) 0.6256(5) 0.6293(5) 0.0651(15) Uani 1 1 d . . . . .
H13A H 1.141116 0.696506 0.650593 0.098 Uiso 1 1 calc R U . . .
H13B H 1.081167 0.585262 0.561462 0.098 Uiso 1 1 calc R U . . .
H13C H 1.061024 0.574658 0.690942 0.098 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
Dy1 O2 2.334(2) . ?
Dy1 O4 2.367(3) . ?
Dy1 O3 2.375(3) . ?
Dy1 O5 2.384(3) . ?
Dy1 N5 2.389(3) 2_666 ?
Dy1 N1 2.583(3) . ?
Dy1 Cl1 2.6489(13) . ?
Dy1 N6 2.676(3) 2_666 ?
N1 N2 1.412(4) . ?
N1 H1A 0.8600 . ?
N2 C1 1.316(5) . ?
N2 H2 0.8600 . ?
N3 C2 1.331(5) . ?
N3 C5 1.334(5) . ?
N4 C4 1.322(6) . ?
N4 C3 1.331(6) . ?
N5 C6 1.310(4) . ?
N5 N5 1.402(6) 2_666 ?
N6 C7 1.336(5) . ?
N6 C10 1.338(5) . ?
N7 C9 1.321(5) . ?
N7 C8 1.334(5) . ?
O1 C11 1.392(7) . ?
O1 H1 0.8200 . ?
O2 C6 1.272(4) . ?
O3 C1 1.243(4) . ?
O4 C12 1.431(5) . ?
O5 C13 1.404(5) . ?
C1 C2 1.498(5) . ?
C2 C3 1.370(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.493(5) . ?
C7 C8 1.391(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
O2 Dy1 O4 97.49(10) . . ?
O2 Dy1 O3 78.07(9) . . ?
O4 Dy1 O3 72.32(9) . . ?
O2 Dy1 O5 85.79(10) . . ?
O4 Dy1 O5 151.62(10) . . ?
O3 Dy1 O5 135.48(9) . . ?
O2 Dy1 N5 65.85(9) . 2_666 ?
O4 Dy1 N5 76.88(11) . 2_666 ?
O3 Dy1 N5 128.25(10) . 2_666 ?
O5 Dy1 N5 78.90(11) . 2_666 ?
O2 Dy1 N1 73.85(10) . . ?
O4 Dy1 N1 136.83(9) . . ?
O3 Dy1 N1 64.51(9) . . ?
O5 Dy1 N1 71.21(10) . . ?
N5 Dy1 N1 130.95(10) 2_666 . ?
O2 Dy1 Cl1 152.03(6) . . ?
O4 Dy1 Cl1 99.08(8) . . ?
O3 Dy1 Cl1 85.71(7) . . ?
O5 Dy1 Cl1 90.17(8) . . ?
N5 Dy1 Cl1 140.23(7) 2_666 . ?
N1 Dy1 Cl1 78.64(8) . . ?
O2 Dy1 N6 128.07(9) . 2_666 ?
O4 Dy1 N6 73.41(10) . 2_666 ?
O3 Dy1 N6 139.22(9) . 2_666 ?
O5 Dy1 N6 82.37(10) . 2_666 ?
N5 Dy1 N6 62.27(9) 2_666 2_666 ?
N1 Dy1 N6 144.74(10) . 2_666 ?
Cl1 Dy1 N6 78.52(7) . 2_666 ?
N2 N1 Dy1 111.9(2) . . ?
N2 N1 H1A 124.1 . . ?
Dy1 N1 H1A 124.1 . . ?
C1 N2 N1 117.3(3) . . ?
C1 N2 H2 121.4 . . ?
N1 N2 H2 121.4 . . ?
C2 N3 C5 115.5(4) . . ?
C4 N4 C3 115.8(4) . . ?
C6 N5 N5 110.9(3) . 2_666 ?
C6 N5 Dy1 130.2(2) . 2_666 ?
N5 N5 Dy1 118.9(3) 2_666 2_666 ?
C7 N6 C10 116.0(3) . . ?
C7 N6 Dy1 116.2(2) . 2_666 ?
C10 N6 Dy1 127.0(2) . 2_666 ?
C9 N7 C8 116.1(3) . . ?
C11 O1 H1 109.5 . . ?
C6 O2 Dy1 118.6(2) . . ?
C1 O3 Dy1 122.8(2) . . ?
C12 O4 Dy1 131.1(3) . . ?
C13 O5 Dy1 131.8(3) . . ?
O3 C1 N2 123.1(3) . . ?
O3 C1 C2 120.3(3) . . ?
N2 C1 C2 116.5(3) . . ?
N3 C2 C3 122.3(4) . . ?
N3 C2 C1 117.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
N4 C3 C2 121.7(4) . . ?
N4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
N4 C4 C5 122.7(4) . . ?
N4 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
N3 C5 C4 121.9(4) . . ?
N3 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
O2 C6 N5 125.7(3) . . ?
O2 C6 C7 120.6(3) . . ?
N5 C6 C7 113.6(3) . . ?
N6 C7 C8 122.0(3) . . ?
N6 C7 C6 117.0(3) . . ?
C8 C7 C6 121.0(3) . . ?
N7 C8 C7 121.7(4) . . ?
N7 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N7 C9 C10 122.8(4) . . ?
N7 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
N6 C10 C9 121.5(4) . . ?
N6 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_PH-Dy
_database_code_depnum_ccdc_archive 'CCDC 2222490'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H17 Cl2 Dy N5 O3'
_chemical_formula_weight         500.69

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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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                   9.3158(4)
_cell_length_b                   15.4758(6)
_cell_length_c                   12.6904(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.421(5)
_cell_angle_gamma                90
_cell_volume                     1703.19(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5416
_cell_measurement_theta_min      4.6880
_cell_measurement_theta_max      70.9230

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    26.528
_shelx_estimated_absorpt_T_min   0.143
_shelx_estimated_absorpt_T_max   0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11224
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.709
_diffrn_reflns_theta_max         67.193
_diffrn_reflns_theta_full        67.193
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3054
_reflns_number_gt                2689
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0423P)²] 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         3054
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Dy1 Dy 0.59408(3) 0.09174(2) 0.20645(2) 0.01556(10) Uani 1 1 d . . . . .
Cl1 Cl 0.84222(14) 0.10424(8) 0.14987(12) 0.0348(3) Uani 1 1 d . . . . .
Cl2 Cl 0.74428(19) 0.09977(8) 0.42829(10) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.7187(4) -0.0702(2) 0.2598(3) 0.0191(8) Uani 1 1 d . . . . .
N2 N 0.8261(4) -0.2409(2) 0.2850(3) 0.0207(8) Uani 1 1 d . . . . .
N3 N 0.1607(5) -0.0533(3) 0.1804(4) 0.0300(10) Uani 1 1 d . . . . .
N4 N 0.1824(5) 0.2487(3) 0.2115(4) 0.0396(12) Uani 1 1 d . . . . .
N5 N 0.5426(4) -0.0131(2) 0.0551(3) 0.0147(7) Uani 1 1 d . . . . .
O2 O 0.5576(4) -0.14285(19) -0.0289(3) 0.0227(7) Uani 1 1 d . . . . .
O3 O 0.3969(4) 0.0054(2) 0.2208(3) 0.0337(9) Uani 1 1 d . . . . .
O4 O 0.4093(4) 0.1816(3) 0.2429(3) 0.0390(9) Uani 1 1 d . . . . .
C1 C 0.8099(6) -0.1019(3) 0.3593(4) 0.0259(11) Uani 1 1 d . . . . .
H1 H 0.838037 -0.066340 0.422672 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8648(6) -0.1864(3) 0.3717(4) 0.0263(11) Uani 1 1 d . . . . .
H2 H 0.930322 -0.205172 0.442557 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7359(5) -0.2097(3) 0.1851(4) 0.0199(9) Uani 1 1 d . . . . .
H3 H 0.707595 -0.245541 0.121953 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6829(5) -0.1252(3) 0.1726(4) 0.0168(9) Uani 1 1 d . . . . .
C5 C 0.5869(5) -0.0927(3) 0.0580(4) 0.0173(9) Uani 1 1 d . . . . .
C6 C 0.2777(6) -0.0298(3) 0.1540(4) 0.0275(11) Uani 1 1 d . . . . .
H6 H 0.272006 -0.039986 0.080314 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1595(7) -0.0376(4) 0.2933(5) 0.0418(14) Uani 1 1 d . . . . .
H7A H 0.248781 -0.004452 0.336411 0.063 Uiso 1 1 calc R U . . .
H7B H 0.160921 -0.091804 0.330397 0.063 Uiso 1 1 calc R U . . .
H7C H 0.068041 -0.006176 0.287404 0.063 Uiso 1 1 calc R U . . .
C8 C 0.0255(7) -0.0953(4) 0.0988(6) 0.0434(15) Uani 1 1 d . . . . .
H8A H 0.042682 -0.105679 0.029781 0.065 Uiso 1 1 calc R U . . .
H8B H -0.062894 -0.058674 0.083749 0.065 Uiso 1 1 calc R U . . .
H8C H 0.007805 -0.149308 0.129340 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2943(6) 0.2218(4) 0.1821(5) 0.0388(13) Uani 1 1 d . . . . .
H9 H 0.287291 0.233936 0.108610 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1809(7) 0.2292(4) 0.3233(5) 0.0518(17) Uani 1 1 d . . . . .
H10A H 0.265468 0.191585 0.362519 0.078 Uiso 1 1 calc R U . . .
H10B H 0.085563 0.201409 0.315684 0.078 Uiso 1 1 calc R U . . .
H10C H 0.190734 0.281898 0.365335 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0518(7) 0.2965(4) 0.1334(6) 0.0511(17) Uani 1 1 d . . . . .
H11A H 0.067311 0.305593 0.063425 0.077 Uiso 1 1 calc R U . . .
H11B H 0.043397 0.351293 0.166042 0.077 Uiso 1 1 calc R U . . .
H11C H -0.041134 0.263982 0.119162 0.077 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
Dy1 O2 2.319(3) 3_655 ?
Dy1 O3 2.331(3) . ?
Dy1 O4 2.386(4) . ?
Dy1 N5 2.425(3) . ?
Dy1 Cl2 2.6498(13) . ?
Dy1 Cl1 2.6663(12) . ?
Dy1 N2 2.685(4) 2_655 ?
Dy1 N1 2.740(4) . ?
N1 C1 1.331(6) . ?
N1 C4 1.339(6) . ?
N2 C2 1.328(6) . ?
N2 C3 1.330(6) . ?
N3 C6 1.303(6) . ?
N3 C7 1.457(7) . ?
N3 C8 1.459(7) . ?
N4 C9 1.297(7) . ?
N4 C10 1.455(8) . ?
N4 C11 1.459(7) . ?
N5 C5 1.294(5) . ?
N5 N5 1.393(7) 3_655 ?
O2 C5 1.293(5) . ?
O3 C6 1.250(6) . ?
O4 C9 1.236(7) . ?
C1 C2 1.392(7) . ?
C3 C4 1.386(6) . ?
C4 C5 1.489(6) . ?

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
O2 Dy1 O3 93.06(12) 3_655 . ?
O2 Dy1 O4 76.27(12) 3_655 . ?
O3 Dy1 O4 71.00(14) . . ?
O2 Dy1 N5 65.44(10) 3_655 . ?
O3 Dy1 N5 75.20(12) . . ?
O4 Dy1 N5 126.56(13) . . ?
O2 Dy1 Cl2 156.15(8) 3_655 . ?
O3 Dy1 Cl2 93.99(10) . . ?
O4 Dy1 Cl2 84.56(10) . . ?
N5 Dy1 Cl2 138.41(8) . . ?
O2 Dy1 Cl1 89.66(9) 3_655 . ?
O3 Dy1 Cl1 147.97(10) . . ?
O4 Dy1 Cl1 140.14(10) . . ?
N5 Dy1 Cl1 77.02(9) . . ?
Cl2 Dy1 Cl1 96.28(5) . . ?
O2 Dy1 N2 76.81(11) 3_655 2_655 ?
O3 Dy1 N2 139.80(12) . 2_655 ?
O4 Dy1 N2 68.81(13) . 2_655 ?
N5 Dy1 N2 130.48(11) . 2_655 ?
Cl2 Dy1 N2 83.15(8) . 2_655 ?
Cl1 Dy1 N2 71.73(9) . 2_655 ?
O2 Dy1 N1 127.23(11) 3_655 . ?
O3 Dy1 N1 74.42(12) . . ?
O4 Dy1 N1 139.08(13) . . ?
N5 Dy1 N1 61.79(11) . . ?
Cl2 Dy1 N1 76.62(8) . . ?
Cl1 Dy1 N1 78.60(8) . . ?
N2 Dy1 N1 141.78(11) 2_655 . ?
C1 N1 C4 115.4(4) . . ?
C1 N1 Dy1 129.6(3) . . ?
C4 N1 Dy1 115.0(3) . . ?
C2 N2 C3 116.4(4) . . ?
C2 N2 Dy1 126.3(3) . 2_645 ?
C3 N2 Dy1 117.3(3) . 2_645 ?
C6 N3 C7 120.9(5) . . ?
C6 N3 C8 121.9(5) . . ?
C7 N3 C8 117.2(5) . . ?
C9 N4 C10 120.6(5) . . ?
C9 N4 C11 121.7(6) . . ?
C10 N4 C11 117.7(5) . . ?
C5 N5 N5 111.4(4) . 3_655 ?
C5 N5 Dy1 130.2(3) . . ?
N5 N5 Dy1 118.4(3) 3_655 . ?
C5 O2 Dy1 119.2(3) . 3_655 ?
C6 O3 Dy1 136.7(3) . . ?
C9 O4 Dy1 134.1(4) . . ?
N1 C1 C2 122.3(4) . . ?
N2 C2 C1 121.7(4) . . ?
N2 C3 C4 121.8(4) . . ?
N1 C4 C3 122.3(4) . . ?
N1 C4 C5 118.2(4) . . ?
C3 C4 C5 119.5(4) . . ?
O2 C5 N5 125.5(4) . . ?
O2 C5 C4 119.6(4) . . ?
N5 C5 C4 114.9(4) . . ?
O3 C6 N3 124.5(5) . . ?
O4 C9 N4 125.9(6) . . ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_PP-Dy_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2222489'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H21 Cl2 N7 O5 Y'
_chemical_formula_weight         515.18

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.8517(4)
_cell_length_b                   11.4428(6)
_cell_length_c                   11.7839(6)
_cell_angle_alpha                93.243(4)
_cell_angle_beta                 98.344(4)
_cell_angle_gamma                99.482(4)
_cell_volume                     1029.68(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4689
_cell_measurement_theta_min      3.8020
_cell_measurement_theta_max      71.4060

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             522
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    6.739
_shelx_estimated_absorpt_T_min   0.499
_shelx_estimated_absorpt_T_max   0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6496
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.930
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_full        67.248
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3669
_reflns_number_gt                3429
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0616P)²+0.0999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3669
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_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 0.14618(3) 0.12821(2) 0.20926(2) 0.01969(12) Uani 1 1 d . . . . .
Cl1 Cl 0.36126(13) 0.15998(8) 0.40651(7) 0.0390(2) Uani 1 1 d . . . . .
Cl2 Cl 0.32499(15) 0.20865(10) 0.85980(9) 0.0542(3) Uani 1 1 d . . . . .
N1 N 0.2589(4) -0.3271(3) 0.2402(3) 0.0336(7) Uani 1 1 d . . . . .
N2 N 0.2333(4) -0.0868(2) 0.2273(2) 0.0269(6) Uani 1 1 d . . . . .
N3 N 0.0461(4) -0.0163(2) 0.0500(2) 0.0247(6) Uani 1 1 d . . . . .
N4 N -0.3605(5) 0.4504(4) 0.4173(5) 0.0681(14) Uani 1 1 d . . . . .
N5 N -0.0446(5) 0.5563(3) 0.3594(3) 0.0433(8) Uani 1 1 d . . . . .
N6 N 0.1606(4) 0.4212(2) 0.2667(3) 0.0278(6) Uani 1 1 d . . . . .
H6 H 0.183357 0.497659 0.271640 0.033 Uiso 1 1 calc R U . . .
N7 N 0.2697(4) 0.3518(2) 0.2185(3) 0.0280(6) Uani 1 1 d . . . . .
H7A H 0.375595 0.366458 0.260747 0.034 Uiso 1 1 calc R U . . .
H7B H 0.280412 0.372403 0.147819 0.034 Uiso 1 1 calc R U . . .
O1 O 0.0083(3) -0.1993(2) -0.0522(2) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.3873(3) 0.1551(3) 0.1092(2) 0.0384(6) Uani 1 1 d . . . . .
H2 H 0.363465 0.164603 0.040637 0.058 Uiso 1 1 d R U . . .
O3 O -0.0916(3) 0.0085(2) 0.2677(2) 0.0382(6) Uani 1 1 d . . . . .
H3 H -0.143828 -0.049486 0.225201 0.057 Uiso 1 1 d R U . . .
O4 O -0.0133(3) 0.2539(2) 0.2994(2) 0.0301(5) Uani 1 1 d . . . . .
O5 O 0.2331(8) 0.4382(4) 0.9871(4) 0.0882(14) Uani 1 1 d . . . . .
H5 H 0.210569 0.377571 0.943185 0.132 Uiso 1 1 calc R U . . .
C1 C 0.3309(5) -0.2455(3) 0.3252(3) 0.0368(8) Uani 1 1 d . . . . .
H1 H 0.391655 -0.269132 0.391281 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3197(5) -0.1270(3) 0.3199(3) 0.0347(8) Uani 1 1 d . . . . .
H2A H 0.373324 -0.073379 0.382025 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1623(4) -0.1695(3) 0.1404(3) 0.0252(7) Uani 1 1 d . . . . .
C4 C 0.1750(5) -0.2879(3) 0.1473(3) 0.0304(7) Uani 1 1 d . . . . .
H4 H 0.123400 -0.342051 0.085090 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0649(4) -0.1276(3) 0.0375(3) 0.0239(6) Uani 1 1 d . . . . .
C6 C 0.0224(4) 0.3634(3) 0.3036(3) 0.0239(6) Uani 1 1 d . . . . .
C7 C -0.0955(5) 0.4381(3) 0.3495(3) 0.0285(7) Uani 1 1 d . . . . .
C8 C -0.2508(6) 0.3859(4) 0.3798(4) 0.0492(11) Uani 1 1 d . . . . .
H8 H -0.279931 0.303446 0.374089 0.059 Uiso 1 1 calc R U . . .
C9 C -0.3095(6) 0.5679(4) 0.4283(5) 0.0537(12) Uani 1 1 d . . . . .
H9 H -0.380852 0.616086 0.456736 0.064 Uiso 1 1 calc R U . . .
C10 C -0.1540(6) 0.6189(4) 0.3985(4) 0.0491(11) Uani 1 1 d . . . . .
H10 H -0.123935 0.701321 0.405963 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5548(7) 0.1265(6) 0.1302(5) 0.0666(14) Uani 1 1 d . . . . .
H11A H 0.627638 0.183590 0.187234 0.100 Uiso 1 1 calc R U . . .
H11B H 0.604098 0.127514 0.060233 0.100 Uiso 1 1 calc R U . . .
H11C H 0.547713 0.048616 0.157505 0.100 Uiso 1 1 calc R U . . .
C12 C -0.1660(7) 0.0132(5) 0.3705(4) 0.0586(13) Uani 1 1 d . . . . .
H12A H -0.089024 0.068251 0.427457 0.088 Uiso 1 1 calc R U . . .
H12B H -0.182206 -0.064377 0.398623 0.088 Uiso 1 1 calc R U . . .
H12C H -0.276869 0.038769 0.354901 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3044(10) 0.5328(6) 0.9304(6) 0.0808(18) Uani 1 1 d . . . . .
H13A H 0.212309 0.569017 0.892298 0.121 Uiso 1 1 calc R U . . .
H13B H 0.369046 0.504602 0.874558 0.121 Uiso 1 1 calc R U . . .
H13C H 0.381281 0.590393 0.985098 0.121 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 O1 2.324(2) 2 ?
Y1 O3 2.340(2) . ?
Y1 O2 2.359(3) . ?
Y1 O4 2.361(2) . ?
Y1 N3 2.381(3) . ?
Y1 N7 2.573(3) . ?
Y1 Cl1 2.6363(9) . ?
Y1 N2 2.671(3) . ?
N1 C1 1.324(5) . ?
N1 C4 1.333(5) . ?
N2 C2 1.344(5) . ?
N2 C3 1.344(4) . ?
N3 C5 1.308(4) . ?
N3 N3 1.394(5) 2 ?
N4 C8 1.328(6) . ?
N4 C9 1.332(6) . ?
N5 C10 1.320(6) . ?
N5 C7 1.339(5) . ?
N6 C6 1.317(4) . ?
N6 N7 1.415(4) . ?
O1 C5 1.278(4) . ?
O2 C11 1.398(6) . ?
O3 C12 1.421(5) . ?
O4 C6 1.235(4) . ?
O5 C13 1.387(7) . ?
C1 C2 1.378(6) . ?
C3 C4 1.381(5) . ?
C3 C5 1.484(5) . ?
C6 C7 1.494(5) . ?
C7 C8 1.372(5) . ?
C9 C10 1.367(7) . ?

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
O1 Y1 O3 97.42(10) 2 . ?
O1 Y1 O2 86.53(9) 2 . ?
O3 Y1 O2 151.68(10) . . ?
O1 Y1 O4 78.12(9) 2 . ?
O3 Y1 O4 72.09(9) . . ?
O2 Y1 O4 135.82(9) . . ?
O1 Y1 N3 66.26(8) 2 . ?
O3 Y1 N3 77.10(10) . . ?
O2 Y1 N3 78.97(10) . . ?
O4 Y1 N3 128.67(9) . . ?
O1 Y1 N7 74.21(9) 2 . ?
O3 Y1 N7 136.87(9) . . ?
O2 Y1 N7 71.22(9) . . ?
O4 Y1 N7 64.79(8) . . ?
N3 Y1 N7 131.32(10) . . ?
O1 Y1 Cl1 152.09(6) 2 . ?
O3 Y1 Cl1 98.68(8) . . ?
O2 Y1 Cl1 89.97(7) . . ?
O4 Y1 Cl1 85.36(7) . . ?
N3 Y1 Cl1 139.92(7) . . ?
N7 Y1 Cl1 78.45(7) . . ?
O1 Y1 N2 128.37(8) 2 . ?
O3 Y1 N2 73.86(9) . . ?
O2 Y1 N2 81.70(9) . . ?
O4 Y1 N2 139.22(9) . . ?
N3 Y1 N2 62.18(9) . . ?
N7 Y1 N2 143.98(9) . . ?
Cl1 Y1 N2 78.23(6) . . ?
C1 N1 C4 116.0(3) . . ?
C2 N2 C3 115.4(3) . . ?
C2 N2 Y1 127.5(2) . . ?
C3 N2 Y1 116.4(2) . . ?
C5 N3 N3 110.6(3) . 2 ?
C5 N3 Y1 130.3(2) . . ?
N3 N3 Y1 119.0(3) 2 . ?
C8 N4 C9 116.8(4) . . ?
C10 N5 C7 115.9(4) . . ?
C6 N6 N7 116.9(3) . . ?
N6 N7 Y1 111.68(19) . . ?
C5 O1 Y1 117.7(2) . 2 ?
C11 O2 Y1 133.3(3) . . ?
C12 O3 Y1 131.8(3) . . ?
C6 O4 Y1 122.9(2) . . ?
N1 C1 C2 122.7(3) . . ?
N2 C2 C1 121.8(3) . . ?
N2 C3 C4 122.0(3) . . ?
N2 C3 C5 116.5(3) . . ?
C4 C3 C5 121.5(3) . . ?
N1 C4 C3 122.1(3) . . ?
O1 C5 N3 126.3(3) . . ?
O1 C5 C3 119.6(3) . . ?
N3 C5 C3 114.0(3) . . ?
O4 C6 N6 123.4(3) . . ?
O4 C6 C7 120.3(3) . . ?
N6 C6 C7 116.2(3) . . ?
N5 C7 C8 121.7(3) . . ?
N5 C7 C6 117.9(3) . . ?
C8 C7 C6 120.4(3) . . ?
N4 C8 C7 121.6(4) . . ?
N4 C9 C10 121.0(4) . . ?
N5 C10 C9 123.0(4) . . ?

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_PH-Y
_database_code_depnum_ccdc_archive 'CCDC 2222491'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H17 Cl2 N5 O3 Y'
_chemical_formula_weight         427.10

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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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                   9.3046(4)
_cell_length_b                   15.4723(4)
_cell_length_c                   12.6691(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.294(5)
_cell_angle_gamma                90
_cell_volume                     1699.36(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7075
_cell_measurement_theta_min      3.7410
_cell_measurement_theta_max      71.0930

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    7.899
_shelx_estimated_absorpt_T_min   0.404
_shelx_estimated_absorpt_T_max   0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10499
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0228
_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       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.712
_diffrn_reflns_theta_max         67.237
_diffrn_reflns_theta_full        67.237
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3047
_reflns_number_gt                2780
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0385P)²+0.6876P] 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         3047
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 1.09276(2) 0.09193(2) 0.20574(2) 0.01889(8) Uani 1 1 d . . . . .
Cl1 Cl 1.24192(10) 0.09983(4) 0.42721(5) 0.04294(19) Uani 1 1 d . . . . .
Cl2 Cl 1.34179(8) 0.10412(4) 0.15046(6) 0.03810(16) Uani 1 1 d . . . . .
N1 N 1.1729(2) 0.25875(12) 0.21425(16) 0.0247(4) Uani 1 1 d . . . . .
N2 N 1.2817(2) 0.43000(12) 0.24028(16) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.6610(3) -0.05270(14) 0.18110(19) 0.0332(5) Uani 1 1 d . . . . .
N4 N 0.6813(3) 0.24888(15) 0.2117(2) 0.0418(6) Uani 1 1 d . . . . .
N5 N 1.4578(2) 0.48679(11) 0.44483(15) 0.0191(4) Uani 1 1 d . . . . .
O1 O 1.44271(19) 0.35684(10) 0.52818(13) 0.0264(4) Uani 1 1 d . . . . .
O2 O 0.8975(2) 0.00568(12) 0.22073(16) 0.0360(4) Uani 1 1 d . . . . .
O3 O 0.9092(2) 0.18171(13) 0.24216(18) 0.0415(5) Uani 1 1 d . . . . .
C1 C 1.1364(3) 0.31368(16) 0.1280(2) 0.0297(5) Uani 1 1 d . . . . .
H1 H 1.072955 0.294803 0.056572 0.036 Uiso 1 1 calc R U . . .
C2 C 1.1898(3) 0.39845(15) 0.1406(2) 0.0285(5) Uani 1 1 d . . . . .
H2 H 1.160451 0.434342 0.077445 0.034 Uiso 1 1 calc R U . . .
C3 C 1.3176(3) 0.37468(13) 0.32759(18) 0.0194(4) Uani 1 1 d . . . . .
C4 C 1.2644(3) 0.29011(15) 0.31458(19) 0.0249(5) Uani 1 1 d . . . . .
H4 H 1.293205 0.254084 0.377616 0.030 Uiso 1 1 calc R U . . .
C5 C 1.4136(3) 0.40661(12) 0.44288(19) 0.0192(5) Uani 1 1 d . . . . .
C6 C 0.7785(3) -0.02924(16) 0.1540(2) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.772744 -0.039311 0.080218 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5269(3) -0.09556(19) 0.0993(3) 0.0458(7) Uani 1 1 d . . . . .
H7A H 0.541109 -0.101151 0.028221 0.069 Uiso 1 1 calc R U . . .
H7B H 0.436123 -0.061838 0.088793 0.069 Uiso 1 1 calc R U . . .
H7C H 0.515236 -0.151870 0.126968 0.069 Uiso 1 1 calc R U . . .
C8 C 0.6601(4) -0.0372(2) 0.2939(3) 0.0464(7) Uani 1 1 d . . . . .
H8A H 0.756394 -0.011635 0.340353 0.070 Uiso 1 1 calc R U . . .
H8B H 0.646227 -0.090927 0.326828 0.070 Uiso 1 1 calc R U . . .
H8C H 0.577127 0.001378 0.289211 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7945(3) 0.22175(18) 0.1804(3) 0.0395(6) Uani 1 1 d . . . . .
H9 H 0.787446 0.233624 0.106751 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6807(4) 0.2288(2) 0.3227(3) 0.0539(8) Uani 1 1 d . . . . .
H10A H 0.769643 0.194438 0.363237 0.081 Uiso 1 1 calc R U . . .
H10B H 0.588876 0.197098 0.315325 0.081 Uiso 1 1 calc R U . . .
H10C H 0.683356 0.281420 0.363477 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5515(4) 0.2964(2) 0.1341(3) 0.0552(9) Uani 1 1 d . . . . .
H11A H 0.569634 0.308279 0.065647 0.083 Uiso 1 1 calc R U . . .
H11B H 0.539581 0.349763 0.168635 0.083 Uiso 1 1 calc R U . . .
H11C H 0.459369 0.262450 0.116772 0.083 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 O1 2.3145(15) 4_565 ?
Y1 O2 2.3172(18) . ?
Y1 O3 2.3728(18) . ?
Y1 N5 2.4196(18) 2_745 ?
Y1 Cl1 2.6430(7) . ?
Y1 Cl2 2.6596(7) . ?
Y1 N1 2.6777(19) . ?
Y1 N2 2.7439(19) 2_745 ?
N1 C1 1.327(3) . ?
N1 C4 1.338(3) . ?
N2 C2 1.334(3) . ?
N2 C3 1.341(3) . ?
N3 C6 1.311(3) . ?
N3 C8 1.453(4) . ?
N3 C7 1.460(4) . ?
N4 C9 1.321(4) . ?
N4 C10 1.443(4) . ?
N4 C11 1.449(4) . ?
N5 C5 1.304(3) . ?
N5 N5 1.393(3) 3_866 ?
O1 C5 1.273(3) . ?
O2 C6 1.246(3) . ?
O3 C9 1.236(3) . ?
C1 C2 1.391(3) . ?
C3 C4 1.388(3) . ?
C3 C5 1.492(3) . ?

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
O1 Y1 O2 93.59(6) 4_565 . ?
O1 Y1 O3 76.46(6) 4_565 . ?
O2 Y1 O3 71.35(7) . . ?
O1 Y1 N5 65.67(5) 4_565 2_745 ?
O2 Y1 N5 75.14(6) . 2_745 ?
O3 Y1 N5 126.81(7) . 2_745 ?
O1 Y1 Cl1 156.19(4) 4_565 . ?
O2 Y1 Cl1 93.71(5) . . ?
O3 Y1 Cl1 84.49(5) . . ?
N5 Y1 Cl1 138.14(4) 2_745 . ?
O1 Y1 Cl2 89.74(5) 4_565 . ?
O2 Y1 Cl2 147.83(5) . . ?
O3 Y1 Cl2 140.08(5) . . ?
N5 Y1 Cl2 77.21(5) 2_745 . ?
Cl1 Y1 Cl2 96.00(3) . . ?
O1 Y1 N1 76.70(6) 4_565 . ?
O2 Y1 N1 140.07(6) . . ?
O3 Y1 N1 68.73(7) . . ?
N5 Y1 N1 130.65(6) 2_745 . ?
Cl1 Y1 N1 83.20(4) . . ?
Cl2 Y1 N1 71.70(5) . . ?
O1 Y1 N2 127.36(5) 4_565 2_745 ?
O2 Y1 N2 74.28(6) . 2_745 ?
O3 Y1 N2 139.22(6) . 2_745 ?
N5 Y1 N2 61.70(6) 2_745 2_745 ?
Cl1 Y1 N2 76.45(4) . 2_745 ?
Cl2 Y1 N2 78.33(4) . 2_745 ?
N1 Y1 N2 141.55(6) . 2_745 ?
C1 N1 C4 115.7(2) . . ?
C1 N1 Y1 126.86(15) . . ?
C4 N1 Y1 117.36(15) . . ?
C2 N2 C3 115.4(2) . . ?
C2 N2 Y1 129.68(15) . 2_755 ?
C3 N2 Y1 114.91(14) . 2_755 ?
C6 N3 C8 121.0(2) . . ?
C6 N3 C7 121.3(2) . . ?
C8 N3 C7 117.7(2) . . ?
C9 N4 C10 120.6(3) . . ?
C9 N4 C11 121.1(3) . . ?
C10 N4 C11 118.2(3) . . ?
C5 N5 N5 110.9(2) . 3_866 ?
C5 N5 Y1 130.90(15) . 2_755 ?
N5 N5 Y1 118.12(17) 3_866 2_755 ?
C5 O1 Y1 119.02(13) . 4_666 ?
C6 O2 Y1 136.40(17) . . ?
C9 O3 Y1 133.42(19) . . ?
N1 C1 C2 122.4(2) . . ?
N2 C2 C1 122.2(2) . . ?
N2 C3 C4 122.2(2) . . ?
N2 C3 C5 118.50(19) . . ?
C4 C3 C5 119.29(19) . . ?
N1 C4 C3 122.1(2) . . ?
O1 C5 N5 126.2(2) . . ?
O1 C5 C3 119.84(18) . . ?
N5 C5 C3 113.94(19) . . ?
O2 C6 N3 124.2(2) . . ?
O3 C9 N4 124.7(3) . . ?

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.065



