# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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 
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data_xb0498_0m
_database_code_depnum_ccdc_archive 'CCDC 1553638'
loop_
_audit_author_name
_audit_author_address
'Lin Sun'
;Henan University
China
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2023-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H34 Dy2 N12 O12'
_chemical_formula_sum            'C30 H34 Dy2 N12 O12'
_chemical_formula_weight         1079.69
_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'
Dy Dy -0.1892 4.4098 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.302(2)
_cell_length_b                   14.387(3)
_cell_length_c                   11.454(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.017(3)
_cell_angle_gamma                90
_cell_volume                     1798.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.202
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.8039.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9660
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.300
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2560
_reflns_number_total             3583
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3583
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.021
_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)+(0.0391P)²+1.2954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 C7-C3
 1.5 with sigma of 0.005
 C1-C0AA
 1.45 with sigma of 0.005
3.a Riding coordinates:
 O6(H6A,H6B), N6(H6C,H6D), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C32(H32)
;
_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
Dy1 Dy 0.45809(3) 0.07875(2) 0.84491(3) 0.02860(12) Uani 1 1 d . . . . .
O1 O 0.4719(5) -0.0720(3) 0.7497(4) 0.0405(12) Uani 1 1 d . . . . .
O2 O 0.5179(4) -0.0827(3) 0.9458(4) 0.0336(11) Uani 1 1 d . . . . .
O3 O 0.6650(4) 0.0954(4) 0.9270(4) 0.0408(13) Uani 1 1 d . . . . .
O4 O 0.4781(5) 0.2484(4) 0.8539(5) 0.0607(16) Uani 1 1 d . . . . .
O5 O 0.3006(5) 0.1990(4) 0.8473(6) 0.0628(17) Uani 1 1 d . . . . .
O6 O 0.2749(4) 0.0037(3) 0.8618(4) 0.0389(12) Uani 1 1 d . . . . .
H6A H 0.292880 -0.034238 0.933158 0.058 Uiso 1 1 d R U . . .
H6B H 0.215360 0.049922 0.867498 0.058 Uiso 1 1 d R U . . .
N1 N 0.3385(6) 0.0929(4) 0.6252(5) 0.0406(16) Uani 1 1 d . . . . .
N2 N 0.5766(5) 0.1106(4) 0.7020(5) 0.0353(14) Uani 1 1 d . . . . .
N3 N 0.7053(6) 0.1218(5) 0.7419(5) 0.0436(16) Uani 1 1 d . . . . .
N4 N 1.0805(6) 0.0925(5) 0.9146(7) 0.0531(18) Uani 1 1 d . . . . .
N5 N 0.2155(7) 0.0989(6) 0.3802(6) 0.072(2) Uani 1 1 d . . . . .
N6 N 0.6050(6) 0.1259(5) 0.5069(5) 0.0522(18) Uani 1 1 d . . . . .
H6C H 0.565832 0.102570 0.435410 0.078 Uiso 1 1 d R U . . .
H6D H 0.675322 0.095680 0.535080 0.078 Uiso 1 1 d R U . . .
C0AA C 0.4962(7) -0.1229(4) 0.8428(6) 0.0369(18) Uani 1 1 d D . . . .
C1 C 0.5030(9) -0.2240(4) 0.8344(7) 0.067(3) Uani 1 1 d D . . . .
H1A H 0.466702 -0.251949 0.892940 0.100 Uiso 1 1 d R U . . .
H1B H 0.587132 -0.242769 0.850030 0.100 Uiso 1 1 d R U . . .
H1C H 0.459422 -0.243729 0.754780 0.100 Uiso 1 1 d R U . . .
C3 C 0.3720(7) 0.2575(5) 0.8571(7) 0.048(2) Uani 1 1 d D . . . .
C7 C 0.3379(7) 0.3512(5) 0.8806(8) 0.048(2) Uani 1 1 d D . . . .
H7A H 0.255339 0.351309 0.888379 0.073 Uiso 1 1 d R U . . .
H7B H 0.343509 0.391069 0.815109 0.073 Uiso 1 1 d R U . . .
H7C H 0.392209 0.373249 0.954349 0.073 Uiso 1 1 d R U . . .
C8 C 0.4003(7) 0.1040(5) 0.5396(6) 0.0381(18) Uani 1 1 d . . . . .
C15 C 0.2175(7) 0.0821(6) 0.5857(8) 0.058(2) Uani 1 1 d . . . . .
H15 H 0.172209 0.072117 0.641764 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8726(7) 0.1198(5) 0.9197(6) 0.0364(17) Uani 1 1 d . . . . .
C19 C 0.7381(7) 0.1114(5) 0.8581(6) 0.0378(18) Uani 1 1 d . . . . .
C20 C 0.5351(7) 0.1144(5) 0.5844(6) 0.0380(18) Uani 1 1 d . . . . .
C25 C 0.9596(7) 0.0900(5) 0.8623(7) 0.0448(19) Uani 1 1 d . . . . .
H25 H 0.933074 0.067096 0.783954 0.054 Uiso 1 1 calc R U . . .
C26 C 0.9122(7) 0.1515(5) 1.0366(7) 0.0429(19) Uani 1 1 d . . . . .
H26 H 0.855366 0.170066 1.077853 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0366(7) 0.1561(6) 1.0936(8) 0.053(2) Uani 1 1 d . . . . .
H28 H 1.065300 0.178401 1.172036 0.063 Uiso 1 1 calc R U . . .
C29 C 1.1152(8) 0.1259(6) 1.0277(9) 0.056(2) Uani 1 1 d . . . . .
H29 H 1.198721 0.128840 1.064421 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3373(9) 0.1075(6) 0.4172(7) 0.057(2) Uani 1 1 d . . . . .
H30 H 0.381426 0.115965 0.359923 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1566(8) 0.0854(7) 0.4631(8) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.072067 0.077727 0.439686 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
Dy1 O1 2.451(5) . ?
Dy1 O2 2.342(4) 3_657 ?
Dy1 O2 2.604(5) . ?
Dy1 O3 2.296(5) . ?
Dy1 O4 2.450(6) . ?
Dy1 O5 2.488(6) . ?
Dy1 O6 2.387(4) . ?
Dy1 N1 2.538(6) . ?
Dy1 N2 2.412(6) . ?
Dy1 C0AA 2.934(6) . ?
Dy1 C3 2.766(7) . ?
O1 C0AA 1.264(8) . ?
O2 C0AA 1.279(8) . ?
O3 C19 1.302(8) . ?
O4 C3 1.216(8) . ?
O5 C3 1.151(8) . ?
O6 H6A 0.9600 . ?
O6 H6B 0.9601 . ?
N1 C8 1.352(9) . ?
N1 C15 1.334(9) . ?
N2 N3 1.416(8) . ?
N2 C20 1.307(9) . ?
N3 C19 1.294(9) . ?
N4 C25 1.342(9) . ?
N4 C29 1.342(11) . ?
N5 C30 1.336(10) . ?
N5 C32 1.307(12) . ?
N6 H6C 0.8899 . ?
N6 H6D 0.8900 . ?
N6 C20 1.342(9) . ?
C0AA C1 1.461(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C7 1.446(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C20 1.484(10) . ?
C8 C30 1.399(10) . ?
C15 H15 0.9300 . ?
C15 C32 1.396(11) . ?
C17 C19 1.507(9) . ?
C17 C25 1.384(10) . ?
C17 C26 1.376(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C28 1.390(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?

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 Dy1 O2 50.89(14) . . ?
O1 Dy1 O5 138.48(19) . . ?
O1 Dy1 N1 73.05(17) . . ?
O1 Dy1 C0AA 25.16(16) . . ?
O1 Dy1 C3 155.37(19) . . ?
O2 Dy1 O1 118.23(16) 3_657 . ?
O2 Dy1 O2 67.62(17) 3_657 . ?
O2 Dy1 O4 87.01(18) 3_657 . ?
O2 Dy1 O5 82.27(19) 3_657 . ?
O2 Dy1 O6 78.52(16) 3_657 . ?
O2 Dy1 N1 154.68(19) 3_657 . ?
O2 Dy1 N2 138.79(18) 3_657 . ?
O2 Dy1 C0AA 93.09(19) 3_657 . ?
O2 Dy1 C0AA 25.84(16) . . ?
O2 Dy1 C3 149.43(18) . . ?
O2 Dy1 C3 82.82(19) 3_657 . ?
O3 Dy1 O1 95.69(17) . . ?
O3 Dy1 O2 75.09(16) . 3_657 ?
O3 Dy1 O2 77.98(16) . . ?
O3 Dy1 O4 78.81(19) . . ?
O3 Dy1 O5 125.36(19) . . ?
O3 Dy1 O6 145.79(16) . . ?
O3 Dy1 N1 128.45(18) . . ?
O3 Dy1 N2 64.67(18) . . ?
O3 Dy1 C0AA 88.30(19) . . ?
O3 Dy1 C3 102.5(2) . . ?
O4 Dy1 O1 152.17(17) . . ?
O4 Dy1 O2 149.20(17) . . ?
O4 Dy1 O5 50.59(18) . . ?
O4 Dy1 N1 88.94(19) . . ?
O4 Dy1 C0AA 166.6(2) . . ?
O4 Dy1 C3 26.07(19) . . ?
O5 Dy1 O2 136.01(18) . . ?
O5 Dy1 N1 75.9(2) . . ?
O5 Dy1 C0AA 142.6(2) . . ?
O5 Dy1 C3 24.58(18) . . ?
O6 Dy1 O1 78.01(17) . . ?
O6 Dy1 O2 72.03(15) . . ?
O6 Dy1 O4 121.29(18) . . ?
O6 Dy1 O5 71.07(18) . . ?
O6 Dy1 N1 82.33(18) . . ?
O6 Dy1 N2 141.88(18) . . ?
O6 Dy1 C0AA 71.68(18) . . ?
O6 Dy1 C3 95.3(2) . . ?
N1 Dy1 O2 121.46(17) . . ?
N1 Dy1 C0AA 96.5(2) . . ?
N1 Dy1 C3 82.6(2) . . ?
N2 Dy1 O1 75.86(18) . . ?
N2 Dy1 O2 110.17(17) . . ?
N2 Dy1 O4 77.18(19) . . ?
N2 Dy1 O5 113.6(2) . . ?
N2 Dy1 N1 63.79(19) . . ?
N2 Dy1 C0AA 94.24(19) . . ?
N2 Dy1 C3 97.0(2) . . ?
C3 Dy1 C0AA 166.9(2) . . ?
C0AA O1 Dy1 99.3(4) . . ?
Dy1 O2 Dy1 112.38(17) 3_657 . ?
C0AA O2 Dy1 91.6(4) . . ?
C0AA O2 Dy1 153.9(4) . 3_657 ?
C19 O3 Dy1 120.6(4) . . ?
C3 O4 Dy1 91.6(4) . . ?
C3 O5 Dy1 91.4(5) . . ?
Dy1 O6 H6A 109.3 . . ?
Dy1 O6 H6B 109.3 . . ?
H6A O6 H6B 109.5 . . ?
C8 N1 Dy1 119.1(5) . . ?
C15 N1 Dy1 124.2(5) . . ?
C15 N1 C8 116.4(6) . . ?
N3 N2 Dy1 120.5(4) . . ?
C20 N2 Dy1 126.4(5) . . ?
C20 N2 N3 113.1(6) . . ?
C19 N3 N2 108.4(6) . . ?
C29 N4 C25 116.7(7) . . ?
C32 N5 C30 117.4(7) . . ?
H6C N6 H6D 109.5 . . ?
C20 N6 H6C 109.0 . . ?
C20 N6 H6D 108.9 . . ?
O1 C0AA Dy1 55.5(3) . . ?
O1 C0AA O2 117.6(6) . . ?
O1 C0AA C1 121.6(7) . . ?
O2 C0AA Dy1 62.5(3) . . ?
O2 C0AA C1 120.7(6) . . ?
C1 C0AA Dy1 174.4(6) . . ?
C0AA C1 H1A 109.4 . . ?
C0AA C1 H1B 109.5 . . ?
C0AA C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C3 Dy1 62.3(4) . . ?
O4 C3 C7 114.7(7) . . ?
O5 C3 Dy1 64.1(4) . . ?
O5 C3 O4 126.2(7) . . ?
O5 C3 C7 119.0(7) . . ?
C7 C3 Dy1 171.9(6) . . ?
C3 C7 H7A 109.3 . . ?
C3 C7 H7B 109.7 . . ?
C3 C7 H7C 109.4 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C20 115.9(6) . . ?
N1 C8 C30 120.4(7) . . ?
C30 C8 C20 123.6(7) . . ?
N1 C15 H15 118.9 . . ?
N1 C15 C32 122.1(8) . . ?
C32 C15 H15 118.9 . . ?
C25 C17 C19 120.5(7) . . ?
C26 C17 C19 121.1(7) . . ?
C26 C17 C25 118.2(7) . . ?
O3 C19 C17 116.9(6) . . ?
N3 C19 O3 125.9(7) . . ?
N3 C19 C17 117.2(6) . . ?
N2 C20 N6 124.8(7) . . ?
N2 C20 C8 114.5(6) . . ?
N6 C20 C8 120.7(7) . . ?
N4 C25 C17 123.1(8) . . ?
N4 C25 H25 118.5 . . ?
C17 C25 H25 118.5 . . ?
C17 C26 H26 119.8 . . ?
C17 C26 C28 120.5(7) . . ?
C28 C26 H26 119.8 . . ?
C26 C28 H28 121.8 . . ?
C29 C28 C26 116.5(8) . . ?
C29 C28 H28 121.8 . . ?
N4 C29 C28 125.1(8) . . ?
N4 C29 H29 117.5 . . ?
C28 C29 H29 117.5 . . ?
N5 C30 C8 122.0(8) . . ?
N5 C30 H30 119.0 . . ?
C8 C30 H30 119.0 . . ?
N5 C32 C15 121.7(9) . . ?
N5 C32 H32 119.2 . . ?
C15 C32 H32 119.2 . . ?

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
O6 H6A O3 0.96 1.78 2.738(7) 174.4 3_657 yes
O6 H6B N4 0.96 1.85 2.741(8) 153.5 1_455 yes
N6 H6C O1 0.89 2.10 2.945(8) 158.7 3_656 yes
C7 H7A N6 0.96 2.46 3.332(10) 151.6 4_566 yes
C15 H15 O6 0.93 2.67 3.260(9) 121.7 . yes
C28 H28 O4 0.93 2.74 3.499(11) 139.9 4_666 yes
C28 H28 N5 0.93 2.79 3.479(11) 131.9 1_656 yes
C30 H30 O1 0.93 2.41 3.272(10) 154.3 3_656 yes

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
Dy1 O1 C0AA O2 -7.4(7) . . . . ?
Dy1 O1 C0AA C1 174.3(7) . . . . ?
Dy1 O2 C0AA Dy1 157.7(10) 3_657 . . . ?
Dy1 O2 C0AA O1 6.9(6) . . . . ?
Dy1 O2 C0AA O1 164.6(6) 3_657 . . . ?
Dy1 O2 C0AA C1 -17.1(15) 3_657 . . . ?
Dy1 O2 C0AA C1 -174.8(7) . . . . ?
Dy1 O3 C19 N3 1.7(11) . . . . ?
Dy1 O3 C19 C17 -179.0(5) . . . . ?
Dy1 O4 C3 O5 -5.6(9) . . . . ?
Dy1 O4 C3 C7 171.6(6) . . . . ?
Dy1 O5 C3 O4 5.5(9) . . . . ?
Dy1 O5 C3 C7 -171.6(7) . . . . ?
Dy1 N1 C8 C20 -4.7(8) . . . . ?
Dy1 N1 C8 C30 176.9(6) . . . . ?
Dy1 N1 C15 C32 -176.3(7) . . . . ?
Dy1 N2 N3 C19 0.3(8) . . . . ?
Dy1 N2 C20 N6 -175.1(6) . . . . ?
Dy1 N2 C20 C8 4.4(9) . . . . ?
N1 C8 C20 N2 0.6(10) . . . . ?
N1 C8 C20 N6 -179.9(7) . . . . ?
N1 C8 C30 N5 -0.8(12) . . . . ?
N1 C15 C32 N5 0.2(15) . . . . ?
N2 N3 C19 O3 -1.3(11) . . . . ?
N2 N3 C19 C17 179.5(6) . . . . ?
N3 N2 C20 N6 1.2(10) . . . . ?
N3 N2 C20 C8 -179.4(6) . . . . ?
C8 N1 C15 C32 -2.2(12) . . . . ?
C15 N1 C8 C20 -179.1(7) . . . . ?
C15 N1 C8 C30 2.5(11) . . . . ?
C17 C26 C28 C29 -1.2(12) . . . . ?
C19 C17 C25 N4 -177.4(7) . . . . ?
C19 C17 C26 C28 178.0(7) . . . . ?
C20 N2 N3 C19 -176.2(7) . . . . ?
C20 C8 C30 N5 -179.2(8) . . . . ?
C25 N4 C29 C28 0.9(13) . . . . ?
C25 C17 C19 O3 146.8(7) . . . . ?
C25 C17 C19 N3 -33.9(11) . . . . ?
C25 C17 C26 C28 2.0(11) . . . . ?
C26 C17 C19 O3 -29.1(10) . . . . ?
C26 C17 C19 N3 150.3(8) . . . . ?
C26 C17 C25 N4 -1.5(11) . . . . ?
C26 C28 C29 N4 -0.3(13) . . . . ?
C29 N4 C25 C17 0.1(11) . . . . ?
C30 N5 C32 C15 1.5(15) . . . . ?
C30 C8 C20 N2 179.0(7) . . . . ?
C30 C8 C20 N6 -1.6(12) . . . . ?
C32 N5 C30 C8 -1.2(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xb0345_0m
_database_code_depnum_ccdc_archive 'CCDC 1553639'
loop_
_audit_author_name
_audit_author_address
'Lin Sun'
;Henan University
China
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2023-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H34 Dy2 N12 O12, 6(H2 O)'
_chemical_formula_sum            'C30 H46 Dy2 N12 O18'
_chemical_formula_weight         1187.79
_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 0.0030 0.0020 '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'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.182(5)
_cell_length_b                   10.720(6)
_cell_length_c                   12.462(7)
_cell_angle_alpha                86.385(10)
_cell_angle_beta                 88.762(9)
_cell_angle_gamma                67.666(8)
_cell_volume                     1132.4(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2036
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.355
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.6193.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5707
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.057
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3203
_reflns_number_total             4096
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         4.473
_refine_diff_density_min         -3.649
_refine_diff_density_rms         0.316
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0614
_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)+(0.1199P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1824
_refine_special_details          ?
_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,H) groups
2.a Riding coordinates:
 O5(H5A,H5B), N6(H6A,H6B), C4(H4A,H4B,H4C), O6(H6C,H6D), O7(H7A,H7B), O8(H8A,
 H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
Dy1 Dy 0.57033(5) 0.55104(4) 0.35303(3) 0.0292(2) Uani 1 1 d . . . . .
O1 O 0.7890(11) 0.4822(8) 0.2286(6) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.6679(11) 0.6974(8) 0.2455(6) 0.047(2) Uani 1 1 d . . . . .
O3 O 0.3873(9) 0.4800(7) 0.4414(5) 0.0342(16) Uani 1 1 d . . . . .
O4 O 0.2156(9) 0.4408(8) 0.5449(6) 0.0408(18) Uani 1 1 d . . . . .
O5 O 0.6976(9) 0.3170(7) 0.3877(5) 0.0355(17) Uani 1 1 d . . . . .
H5A H 0.810026 0.294601 0.371182 0.053 Uiso 1 1 d R U . . .
H5B H 0.646916 0.286731 0.437562 0.053 Uiso 1 1 d R U . . .
O9 O 0.4242(9) 0.7522(6) 0.4264(5) 0.0353(17) Uani 1 1 d . . . . .
N1 N 0.4869(12) 0.4534(9) 0.1918(7) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.3462(12) 0.6992(9) 0.2475(7) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.2641(11) 0.8314(9) 0.2769(7) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.0055(13) 1.1763(10) 0.4299(9) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.3900(14) 0.3585(10) 0.0164(8) 0.059(3) Uani 1 1 d . . . . .
N6 N 0.1811(13) 0.7633(10) 0.0985(8) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.222297 0.809173 0.053847 0.061 Uiso 1 1 d R U . . .
H6B H 0.109847 0.809053 0.135067 0.061 Uiso 1 1 d R U . . .
C1 C 0.2619(15) 0.4556(12) 0.4544(9) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.1715(19) 0.4463(19) 0.3588(9) 0.070(5) Uani 1 1 d . . . . .
H2A H 0.228981 0.364162 0.324543 0.105 Uiso 1 1 calc R U . . .
H2B H 0.156645 0.522188 0.308956 0.105 Uiso 1 1 calc R U . . .
H2C H 0.070752 0.446742 0.381615 0.105 Uiso 1 1 calc R U . . .
C3 C 0.7778(14) 0.6017(12) 0.2093(8) 0.039(3) Uani 1 1 d . . . . .
C4 C 0.8996(18) 0.6265(17) 0.1403(12) 0.066(4) Uani 1 1 d . . . . .
H4A H 0.966545 0.648209 0.185759 0.098 Uiso 1 1 d R U . . .
H4B H 0.845934 0.699319 0.090219 0.098 Uiso 1 1 d R U . . .
H4C H 0.964064 0.548299 0.099859 0.098 Uiso 1 1 d R U . . .
C5 C 0.3115(13) 0.8426(10) 0.3715(8) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.2942(14) 0.6743(11) 0.1589(8) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.3697(14) 0.5342(11) 0.1277(8) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.5525(16) 0.3244(12) 0.1681(10) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.635307 0.264955 0.210027 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5001(18) 0.2776(12) 0.0828(10) 0.056(4) Uani 1 1 d . . . . .
H9 H 0.543632 0.185700 0.071611 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3221(16) 0.4876(12) 0.0412(9) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.240398 0.547046 -0.001595 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2308(14) 0.9739(10) 0.4188(9) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.0835(14) 1.0626(11) 0.3849(9) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.037228 1.040524 0.327156 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0681(18) 1.2117(14) 0.5111(12) 0.062(4) Uani 1 1 d . . . . .
H14 H 0.012386 1.293239 0.541779 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2175(18) 1.1287(14) 0.5525(12) 0.062(4) Uani 1 1 d . . . . .
H15 H 0.260937 1.155130 0.609322 0.074 Uiso 1 1 calc R U . . .
C16 C 0.2978(16) 1.0081(11) 0.5073(10) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.394993 0.949834 0.534662 0.061 Uiso 1 1 calc R U . . .
O6 O 0.9474(14) 0.2499(11) 0.1189(8) 0.079(3) Uani 1 1 d . . . A 2
H6C H 0.937202 0.237398 0.047558 0.6(4) Uiso 1 1 d R . . A 2
H6D H 0.921442 0.351348 0.130228 0.19(11) Uiso 1 1 d R . . A 2
O7 O 0.876(2) 0.0071(16) 0.1256(15) 0.145(7) Uani 1 1 d . . . . .
H7A H 0.899618 -0.047342 0.067787 0.218 Uiso 1 1 d R U . . .
H7B H 0.931648 0.064158 0.142127 0.218 Uiso 1 1 d R U . . .
O8 O 0.2584(18) 0.0537(12) 0.1172(12) 0.123(5) Uani 1 1 d . . . B 1
H8A H 0.229066 0.135118 0.134396 0.185 Uiso 1 1 d R U . B 1
H8B H 0.185266 0.014698 0.140056 0.185 Uiso 1 1 d R U . B 1


_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 O1 2.422(8) . ?
Dy1 O2 2.411(8) . ?
Dy1 O3 2.582(7) 2_666 ?
Dy1 O3 2.324(8) . ?
Dy1 O4 2.396(8) 2_666 ?
Dy1 O5 2.346(7) . ?
Dy1 O9 2.299(6) . ?
Dy1 N1 2.581(8) . ?
Dy1 N2 2.420(9) . ?
Dy1 C1 2.862(11) 2_666 ?
Dy1 C3 2.766(11) . ?
O1 C3 1.254(14) . ?
O2 C3 1.235(14) . ?
O3 C1 1.280(14) . ?
O4 C1 1.218(14) . ?
O5 H5A 0.9867 . ?
O5 H5B 0.8865 . ?
O9 C5 1.290(12) . ?
N1 C7 1.337(14) . ?
N1 C8 1.331(14) . ?
N2 N3 1.398(12) . ?
N2 C6 1.293(13) . ?
N3 C5 1.293(13) . ?
N4 C13 1.311(14) . ?
N4 C14 1.318(17) . ?
N5 C9 1.319(16) . ?
N5 C10 1.338(14) . ?
N6 H6A 0.8902 . ?
N6 H6B 0.8044 . ?
N6 C6 1.321(14) . ?
C1 C2 1.496(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.488(18) . ?
C4 H4A 0.9454 . ?
C4 H4B 0.9496 . ?
C4 H4C 0.9848 . ?
C5 C12 1.473(14) . ?
C6 C7 1.470(15) . ?
C7 C10 1.362(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(18) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.382(16) . ?
C12 C16 1.408(16) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.41(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(17) . ?
C16 H16 0.9300 . ?
O6 H6C 0.9189 . ?
O6 H6D 1.0399 . ?
O7 H7A 0.9256 . ?
O7 H7B 0.9683 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.9468 . ?

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 Dy1 O3 121.9(3) . 2_666 ?
O1 Dy1 N1 72.3(3) . . ?
O1 Dy1 C1 99.3(3) . 2_666 ?
O1 Dy1 C3 27.0(3) . . ?
O2 Dy1 O1 53.3(3) . . ?
O2 Dy1 O3 120.6(3) . 2_666 ?
O2 Dy1 N1 95.3(3) . . ?
O2 Dy1 N2 75.2(3) . . ?
O2 Dy1 C1 96.7(3) . 2_666 ?
O2 Dy1 C3 26.5(3) . . ?
O3 Dy1 O1 143.1(3) . . ?
O3 Dy1 O2 158.0(3) . . ?
O3 Dy1 O3 67.6(3) . 2_666 ?
O3 Dy1 O4 118.4(2) . 2_666 ?
O3 Dy1 O5 74.0(3) . . ?
O3 Dy1 N1 81.9(3) . . ?
O3 Dy1 N2 84.4(3) . . ?
O3 Dy1 C1 94.0(3) . 2_666 ?
O3 Dy1 C1 26.6(3) 2_666 2_666 ?
O3 Dy1 C3 123.8(3) 2_666 . ?
O3 Dy1 C3 166.5(3) . . ?
O4 Dy1 O1 76.6(3) 2_666 . ?
O4 Dy1 O2 75.2(3) 2_666 . ?
O4 Dy1 O3 51.3(2) 2_666 2_666 ?
O4 Dy1 N1 146.6(3) 2_666 . ?
O4 Dy1 N2 140.2(3) 2_666 . ?
O4 Dy1 C1 24.8(3) 2_666 2_666 ?
O4 Dy1 C3 72.5(3) 2_666 . ?
O5 Dy1 O1 74.8(3) . . ?
O5 Dy1 O2 126.9(3) . . ?
O5 Dy1 O3 75.4(2) . 2_666 ?
O5 Dy1 O4 83.4(3) . 2_666 ?
O5 Dy1 N1 77.0(3) . . ?
O5 Dy1 N2 136.1(3) . . ?
O5 Dy1 C1 79.6(3) . 2_666 ?
O5 Dy1 C3 100.8(3) . . ?
O9 Dy1 O1 133.8(3) . . ?
O9 Dy1 O2 81.1(3) . . ?
O9 Dy1 O3 82.8(3) . . ?
O9 Dy1 O3 71.8(2) . 2_666 ?
O9 Dy1 O4 85.2(3) . 2_666 ?
O9 Dy1 O5 145.1(2) . . ?
O9 Dy1 N1 125.6(3) . . ?
O9 Dy1 N2 64.5(3) . . ?
O9 Dy1 C1 76.3(3) . 2_666 ?
O9 Dy1 C3 107.0(3) . . ?
N1 Dy1 O3 143.3(3) . 2_666 ?
N1 Dy1 C1 156.5(3) . 2_666 ?
N1 Dy1 C3 84.8(3) . . ?
N2 Dy1 O1 105.4(3) . . ?
N2 Dy1 O3 130.3(3) . 2_666 ?
N2 Dy1 N1 62.2(3) . . ?
N2 Dy1 C1 140.7(3) . 2_666 ?
N2 Dy1 C3 91.5(3) . . ?
C3 Dy1 C1 97.3(3) . 2_666 ?
C3 O1 Dy1 92.0(7) . . ?
C3 O2 Dy1 93.0(7) . . ?
Dy1 O3 Dy1 112.4(3) . 2_666 ?
C1 O3 Dy1 157.9(7) . . ?
C1 O3 Dy1 89.0(6) . 2_666 ?
C1 O4 Dy1 99.5(7) . 2_666 ?
Dy1 O5 H5A 106.6 . . ?
Dy1 O5 H5B 110.9 . . ?
H5A O5 H5B 133.7 . . ?
C5 O9 Dy1 119.8(6) . . ?
C7 N1 Dy1 119.5(6) . . ?
C8 N1 Dy1 123.9(8) . . ?
C8 N1 C7 116.6(9) . . ?
N3 N2 Dy1 119.8(6) . . ?
C6 N2 Dy1 127.5(7) . . ?
C6 N2 N3 112.6(9) . . ?
C5 N3 N2 108.3(9) . . ?
C13 N4 C14 120.0(12) . . ?
C9 N5 C10 116.4(10) . . ?
H6A N6 H6B 115.1 . . ?
C6 N6 H6A 109.3 . . ?
C6 N6 H6B 110.9 . . ?
O3 C1 Dy1 64.4(5) . 2_666 ?
O3 C1 C2 120.1(11) . . ?
O4 C1 Dy1 55.7(6) . 2_666 ?
O4 C1 O3 119.9(10) . . ?
O4 C1 C2 120.1(12) . . ?
C2 C1 Dy1 174.0(10) . 2_666 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 Dy1 61.1(6) . . ?
O1 C3 C4 118.4(12) . . ?
O2 C3 Dy1 60.5(6) . . ?
O2 C3 O1 121.3(11) . . ?
O2 C3 C4 120.3(12) . . ?
C4 C3 Dy1 174.8(9) . . ?
C3 C4 H4A 107.5 . . ?
C3 C4 H4B 107.1 . . ?
C3 C4 H4C 113.8 . . ?
H4A C4 H4B 111.6 . . ?
H4A C4 H4C 108.6 . . ?
H4B C4 H4C 108.3 . . ?
O9 C5 N3 126.6(9) . . ?
O9 C5 C12 117.4(9) . . ?
N3 C5 C12 116.0(9) . . ?
N2 C6 N6 125.1(10) . . ?
N2 C6 C7 114.9(10) . . ?
N6 C6 C7 120.0(9) . . ?
N1 C7 C6 115.4(9) . . ?
N1 C7 C10 121.7(10) . . ?
C10 C7 C6 122.9(10) . . ?
N1 C8 H8 119.4 . . ?
N1 C8 C9 121.2(12) . . ?
C9 C8 H8 119.4 . . ?
N5 C9 C8 122.2(11) . . ?
N5 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
N5 C10 C7 121.7(11) . . ?
N5 C10 H10 119.2 . . ?
C7 C10 H10 119.2 . . ?
C13 C12 C5 122.3(10) . . ?
C13 C12 C16 117.5(11) . . ?
C16 C12 C5 120.0(10) . . ?
N4 C13 C12 123.4(12) . . ?
N4 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N4 C14 H14 119.3 . . ?
N4 C14 C15 121.4(12) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(12) . . ?
C16 C15 H15 120.6 . . ?
C12 C16 H16 120.6 . . ?
C15 C16 C12 118.9(12) . . ?
C15 C16 H16 120.6 . . ?
H6C O6 H6D 110.4 . . ?
H7A O7 H7B 123.8 . . ?
H8A O8 H8B 111.7 . . ?

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
O5 H5A N4 0.99 1.89 2.696(13) 136.8 1_645 yes
O5 H5B O9 0.89 1.88 2.734(11) 160.3 2_666 yes
N6 H6A O8 0.89 2.92 3.468(18) 121.2 1_565 yes
N6 H6B O7 0.80 2.38 3.05(2) 141.8 1_465 yes
C2 H2C O4 0.96 2.61 3.503(18) 154.1 2_566 yes
C4 H4A N6 0.95 2.86 3.440(19) 120.8 1_655 yes
C8 H8 O5 0.93 2.45 3.053(14) 122.7 . yes
C8 H8 O6 0.93 3.01 3.454(19) 111.0 . yes
C10 H10 O1 0.93 2.89 3.494(14) 123.4 2_665 yes
C10 H10 O6 0.93 2.59 3.498(16) 165.8 2_665 yes
O6 H6C N6 0.92 2.14 3.011(14) 157.3 2_665 yes
O6 H6D O1 1.04 1.95 2.789(13) 135.5 . yes
O7 H7A O8 0.93 2.77 3.48(2) 134.6 2_655 yes
O7 H7B O6 0.97 2.05 2.91(2) 146.9 . yes
O8 H8B N3 0.95 2.42 2.993(16) 118.9 1_545 yes
O8 H8B N6 0.95 2.79 3.468(18) 129.2 1_545 yes

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
Dy1 O1 C3 O2 -6.6(11) . . . . ?
Dy1 O1 C3 C4 174.1(10) . . . . ?
Dy1 O2 C3 O1 6.6(11) . . . . ?
Dy1 O2 C3 C4 -174.0(10) . . . . ?
Dy1 O3 C1 Dy1 -166.5(18) . . . 2_666 ?
Dy1 O3 C1 O4 -161.5(12) . . . . ?
Dy1 O3 C1 O4 5.0(11) 2_666 . . . ?
Dy1 O3 C1 C2 18(3) . . . . ?
Dy1 O3 C1 C2 -175.5(12) 2_666 . . . ?
Dy1 O4 C1 O3 -5.5(12) 2_666 . . . ?
Dy1 O4 C1 C2 175.0(11) 2_666 . . . ?
Dy1 O9 C5 N3 3.1(16) . . . . ?
Dy1 O9 C5 C12 -174.9(7) . . . . ?
Dy1 N1 C7 C6 -2.1(14) . . . . ?
Dy1 N1 C7 C10 179.6(9) . . . . ?
Dy1 N1 C8 C9 178.2(10) . . . . ?
Dy1 N2 N3 C5 -11.0(12) . . . . ?
Dy1 N2 C6 N6 -172.8(9) . . . . ?
Dy1 N2 C6 C7 8.0(15) . . . . ?
O9 C5 C12 C13 -160.8(11) . . . . ?
O9 C5 C12 C16 14.0(17) . . . . ?
N1 C7 C10 N5 0(2) . . . . ?
N1 C8 C9 N5 4(2) . . . . ?
N2 N3 C5 O9 5.4(17) . . . . ?
N2 N3 C5 C12 -176.6(9) . . . . ?
N2 C6 C7 N1 -3.2(16) . . . . ?
N2 C6 C7 C10 175.1(12) . . . . ?
N3 N2 C6 N6 2.9(18) . . . . ?
N3 N2 C6 C7 -176.3(9) . . . . ?
N3 C5 C12 C13 21.0(17) . . . . ?
N3 C5 C12 C16 -164.2(12) . . . . ?
N4 C14 C15 C16 -1(2) . . . . ?
N6 C6 C7 N1 177.5(12) . . . . ?
N6 C6 C7 C10 -4.2(19) . . . . ?
C5 C12 C13 N4 175.9(11) . . . . ?
C5 C12 C16 C15 -177.5(12) . . . . ?
C6 N2 N3 C5 172.9(10) . . . . ?
C6 C7 C10 N5 -178.0(12) . . . . ?
C7 N1 C8 C9 -0.8(19) . . . . ?
C8 N1 C7 C6 177.0(11) . . . . ?
C8 N1 C7 C10 -1.4(18) . . . . ?
C9 N5 C10 C7 3(2) . . . . ?
C10 N5 C9 C8 -5(2) . . . . ?
C13 N4 C14 C15 -1(2) . . . . ?
C13 C12 C16 C15 -2.4(19) . . . . ?
C14 N4 C13 C12 1(2) . . . . ?
C14 C15 C16 C12 2(2) . . . . ?
C16 C12 C13 N4 0.9(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
