# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2279257'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2023-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H24 Dy N3 O9, 2(H2 O)'
_chemical_formula_sum            'C33 H28 Dy N3 O11'
_chemical_formula_weight         805.08
_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      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                   10.2143(2)
_cell_length_b                   11.5890(3)
_cell_length_c                   14.0639(4)
_cell_angle_alpha                67.3990(10)
_cell_angle_beta                 82.5440(10)
_cell_angle_gamma                78.4280(10)
_cell_volume                     1503.15(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    172.9
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.7452
_shelx_estimated_absorpt_T_min   0.6257
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             802
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15699
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      172.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4857
_reflns_number_total             5302
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.179
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B), O11(H11A,H11B)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.61080(2) 0.76817(2) 0.79029(2) 0.01476(5) Uani 1 1 d . . . . .
O1 O 0.6136(3) 0.5662(2) 0.8242(2) 0.0301(6) Uani 1 1 d . . . . .
O2 O 0.6915(3) 0.4389(3) 0.7383(3) 0.0574(10) Uani 1 1 d . . . . .
O3 O 0.6038(3) -0.0259(2) 0.7585(2) 0.0284(6) Uani 1 1 d . . . . .
O4 O 0.4729(2) 0.8303(3) 0.6578(2) 0.0268(6) Uani 1 1 d . . . . .
O5 O 0.3174(3) 0.7043(2) 0.7023(2) 0.0296(6) Uani 1 1 d . . . . .
O6 O -0.2412(2) 0.7943(2) 0.64943(18) 0.0212(5) Uani 1 1 d . . . . .
O7 O 0.4092(2) 0.7871(3) 0.8806(2) 0.0295(6) Uani 1 1 d . . . . .
O8 O -0.1589(2) 0.7035(2) 0.86138(18) 0.0222(5) Uani 1 1 d . . . . .
O9 O -0.3293(2) 0.7449(3) 0.9617(2) 0.0280(6) Uani 1 1 d . . . . .
N1 N 0.4897(3) 0.3016(3) 0.8141(2) 0.0203(6) Uani 1 1 d . . . . .
N2 N 0.1326(3) 0.8922(3) 0.5852(2) 0.0165(6) Uani 1 1 d . . . . .
N3 N 0.0222(3) 0.7374(3) 0.9818(2) 0.0179(6) Uani 1 1 d . . . . .
C1 C 0.6072(4) 0.4789(3) 0.7931(3) 0.0271(8) Uani 1 1 d . . . . .
C2 C 0.4805(4) 0.4197(3) 0.8331(3) 0.0252(8) Uani 1 1 d . . . . .
H2A H 0.4658 0.4013 0.9082 0.030 Uiso 1 1 calc R U . . .
H2B H 0.4027 0.4810 0.7987 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5431(3) 0.1941(3) 0.8875(3) 0.0227(8) Uani 1 1 d . . . . .
H3 H 0.5577 0.1966 0.9520 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5776(3) 0.0810(3) 0.8738(3) 0.0215(8) Uani 1 1 d . . . . .
H4 H 0.6128 0.0071 0.9289 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5614(3) 0.0735(3) 0.7791(3) 0.0196(8) Uani 1 1 d . . . . .
C6 C 0.4951(3) 0.1869(3) 0.7023(3) 0.0186(7) Uani 1 1 d . . . . .
C7 C 0.4645(3) 0.1843(4) 0.6082(3) 0.0265(8) Uani 1 1 d . . . . .
H7 H 0.4845 0.1069 0.5966 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4059(4) 0.2924(4) 0.5334(3) 0.0338(9) Uani 1 1 d . . . . .
H8 H 0.3862 0.2905 0.4699 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3755(4) 0.4056(4) 0.5519(3) 0.0387(10) Uani 1 1 d . . . . .
H9 H 0.3354 0.4804 0.4998 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4019(4) 0.4116(4) 0.6424(3) 0.0311(9) Uani 1 1 d . . . . .
H10 H 0.3796 0.4895 0.6531 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4622(3) 0.3020(3) 0.7196(3) 0.0196(7) Uani 1 1 d . . . . .
C12 C 0.3590(3) 0.8050(3) 0.6535(3) 0.0213(8) Uani 1 1 d . . . . .
C13 C 0.2697(3) 0.9166(3) 0.5784(3) 0.0224(8) Uani 1 1 d . . . . .
H13A H 0.2674 0.9935 0.5939 0.027 Uiso 1 1 calc R U . . .
H13B H 0.3085 0.9330 0.5071 0.027 Uiso 1 1 calc R U . . .
C14 C 0.0403(3) 0.9374(3) 0.6459(3) 0.0179(7) Uani 1 1 d . . . . .
H14 H 0.0648 0.9914 0.6748 0.021 Uiso 1 1 calc R U . . .
C15 C -0.0858(3) 0.9094(3) 0.6676(3) 0.0190(7) Uani 1 1 d . . . . .
H15 H -0.1474 0.9452 0.7095 0.023 Uiso 1 1 calc R U . . .
C16 C -0.1260(3) 0.8275(3) 0.6282(2) 0.0161(7) Uani 1 1 d . . . . .
C17 C -0.0295(3) 0.7830(3) 0.5598(3) 0.0173(7) Uani 1 1 d . . . . .
C18 C -0.0625(4) 0.7074(4) 0.5116(3) 0.0250(8) Uani 1 1 d . . . . .
H18 H -0.1479 0.6816 0.5273 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0252(4) 0.6700(4) 0.4430(3) 0.0284(9) Uani 1 1 d . . . . .
H19 H -0.0002 0.6215 0.4093 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1534(4) 0.7039(4) 0.4226(3) 0.0286(9) Uani 1 1 d . . . . .
H20 H 0.2145 0.6785 0.3746 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1913(4) 0.7734(3) 0.4714(3) 0.0226(8) Uani 1 1 d . . . . .
H21 H 0.2795 0.7929 0.4590 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0997(3) 0.8158(3) 0.5396(3) 0.0188(7) Uani 1 1 d . . . . .
C23 C -0.2052(3) 0.7220(3) 0.9420(3) 0.0164(7) Uani 1 1 d . . . . .
C24 C -0.1143(3) 0.7143(3) 1.0225(3) 0.0202(7) Uani 1 1 d . . . . .
H24A H -0.1555 0.7772 1.0540 0.024 Uiso 1 1 calc R U . . .
H24B H -0.1087 0.6292 1.0778 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1241(3) 0.6384(3) 1.0034(3) 0.0205(7) Uani 1 1 d . . . . .
H25 H 0.1046 0.5562 1.0441 0.025 Uiso 1 1 calc R U . . .
C26 C 0.2540(3) 0.6512(3) 0.9693(3) 0.0223(8) Uani 1 1 d . . . . .
H26 H 0.3215 0.5781 0.9854 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2890(3) 0.7702(4) 0.9110(3) 0.0207(8) Uani 1 1 d . . . . .
C28 C 0.1808(3) 0.8777(3) 0.8888(3) 0.0193(7) Uani 1 1 d . . . . .
C29 C 0.2052(4) 1.0016(4) 0.8327(3) 0.0256(8) Uani 1 1 d . . . . .
H29 H 0.2944 1.0150 0.8094 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1040(4) 1.1040(4) 0.8105(3) 0.0302(9) Uani 1 1 d . . . . .
H30 H 0.1227 1.1873 0.7727 0.036 Uiso 1 1 calc R U . . .
C31 C -0.0276(4) 1.0835(3) 0.8446(3) 0.0292(9) Uani 1 1 d . . . . .
H31 H -0.0983 1.1538 0.8293 0.035 Uiso 1 1 calc R U . . .
C32 C -0.0565(4) 0.9643(3) 0.8994(3) 0.0227(8) Uani 1 1 d . . . . .
H32 H -0.1463 0.9525 0.9222 0.027 Uiso 1 1 calc R U . . .
C33 C 0.0470(3) 0.8600(3) 0.9218(3) 0.0196(7) Uani 1 1 d . . . . .
O10 O 0.0916(3) 0.5865(2) 0.7963(2) 0.0294(6) Uani 1 1 d G . . . .
H10A H 0.1511 0.6327 0.7600 0.044 Uiso 1 1 d G U . . .
H10B H 0.0272 0.6397 0.8111 0.044 Uiso 1 1 d G U . . .
O11 O 0.9704(3) 0.4099(3) 0.7584(3) 0.0434(8) Uani 1 1 d G . . . .
H11A H 1.0034 0.4762 0.7523 0.065 Uiso 1 1 d G U . . .
H11B H 0.8867 0.4389 0.7448 0.065 Uiso 1 1 d G 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 2.197(2) . ?
Dy1 O3 2.241(2) 1_565 ?
Dy1 O4 2.284(2) . ?
Dy1 O6 2.291(2) 1_655 ?
Dy1 O7 2.293(2) . ?
Dy1 O8 2.535(2) 1_655 ?
Dy1 O9 2.466(3) 1_655 ?
Dy1 C23 2.852(3) 1_655 ?
O1 C1 1.262(4) . ?
O2 C1 1.222(5) . ?
O3 Dy1 2.241(2) 1_545 ?
O3 C5 1.274(4) . ?
O4 C12 1.271(4) . ?
O5 C12 1.233(4) . ?
O6 Dy1 2.291(2) 1_455 ?
O6 C16 1.274(4) . ?
O7 C27 1.274(4) . ?
O8 Dy1 2.535(2) 1_455 ?
O8 C23 1.250(4) . ?
O9 Dy1 2.466(3) 1_455 ?
O9 C23 1.259(4) . ?
N1 C2 1.476(4) . ?
N1 C3 1.342(5) . ?
N1 C11 1.391(5) . ?
N2 C13 1.467(4) . ?
N2 C14 1.352(4) . ?
N2 C22 1.386(4) . ?
N3 C24 1.473(4) . ?
N3 C25 1.351(4) . ?
N3 C33 1.401(4) . ?
C1 C2 1.527(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(5) . ?
C5 C6 1.447(5) . ?
C6 C7 1.411(5) . ?
C6 C11 1.415(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(5) . ?
C12 C13 1.531(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.359(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(5) . ?
C16 C17 1.447(5) . ?
C17 C18 1.405(5) . ?
C17 C22 1.409(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.408(5) . ?
C23 Dy1 2.852(3) 1_455 ?
C23 C24 1.521(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.369(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(5) . ?
C27 C28 1.453(5) . ?
C28 C29 1.403(5) . ?
C28 C33 1.415(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(5) . ?
O10 H10A 0.8700 . ?
O10 H10B 0.8700 . ?
O11 H11A 0.8701 . ?
O11 H11B 0.8699 . ?

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 178.63(10) . 1_565 ?
O1 Dy1 O4 92.68(10) . . ?
O1 Dy1 O6 94.50(10) . 1_655 ?
O1 Dy1 O7 92.55(10) . . ?
O1 Dy1 O8 86.89(9) . 1_655 ?
O1 Dy1 O9 97.04(9) . 1_655 ?
O1 Dy1 C23 94.17(9) . 1_655 ?
O3 Dy1 O4 87.38(10) 1_565 . ?
O3 Dy1 O6 86.84(9) 1_565 1_655 ?
O3 Dy1 O7 86.11(9) 1_565 . ?
O3 Dy1 O8 93.70(9) 1_565 1_655 ?
O3 Dy1 O9 82.38(10) 1_565 1_655 ?
O3 Dy1 C23 85.85(10) 1_565 1_655 ?
O4 Dy1 O6 77.38(8) . 1_655 ?
O4 Dy1 O7 81.29(9) . . ?
O4 Dy1 O8 151.83(8) . 1_655 ?
O4 Dy1 O9 155.21(9) . 1_655 ?
O4 Dy1 C23 172.42(9) . 1_655 ?
O6 Dy1 O7 157.80(9) 1_655 . ?
O6 Dy1 O8 74.58(8) 1_655 1_655 ?
O6 Dy1 O9 124.21(8) 1_655 1_655 ?
O6 Dy1 C23 98.84(9) 1_655 1_655 ?
O7 Dy1 O8 126.89(8) . 1_655 ?
O7 Dy1 O9 75.56(8) . 1_655 ?
O7 Dy1 C23 101.61(9) . 1_655 ?
O8 Dy1 C23 26.00(8) 1_655 1_655 ?
O9 Dy1 O8 51.96(8) 1_655 1_655 ?
O9 Dy1 C23 26.11(8) 1_655 1_655 ?
C1 O1 Dy1 149.3(3) . . ?
C5 O3 Dy1 151.9(2) . 1_545 ?
C12 O4 Dy1 132.0(2) . . ?
C16 O6 Dy1 132.9(2) . 1_455 ?
C27 O7 Dy1 156.5(2) . . ?
C23 O8 Dy1 91.31(19) . 1_455 ?
C23 O9 Dy1 94.3(2) . 1_455 ?
C3 N1 C2 116.6(3) . . ?
C3 N1 C11 120.7(3) . . ?
C11 N1 C2 122.1(3) . . ?
C14 N2 C13 117.6(3) . . ?
C14 N2 C22 120.1(3) . . ?
C22 N2 C13 122.0(3) . . ?
C25 N3 C24 119.1(3) . . ?
C25 N3 C33 120.1(3) . . ?
C33 N3 C24 120.8(3) . . ?
O1 C1 C2 113.5(3) . . ?
O2 C1 O1 126.5(4) . . ?
O2 C1 C2 120.0(3) . . ?
N1 C2 C1 111.8(3) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3 118.5 . . ?
N1 C3 C4 123.1(3) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
O3 C5 C4 123.1(3) . . ?
O3 C5 C6 120.2(3) . . ?
C4 C5 C6 116.7(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 C11 119.2(3) . . ?
C11 C6 C5 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
N1 C11 C6 118.2(3) . . ?
N1 C11 C10 122.4(3) . . ?
C10 C11 C6 119.4(3) . . ?
O4 C12 C13 112.8(3) . . ?
O5 C12 O4 126.9(3) . . ?
O5 C12 C13 120.3(3) . . ?
N2 C13 C12 112.0(3) . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 H14 118.4 . . ?
N2 C14 C15 123.2(3) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
O6 C16 C15 122.9(3) . . ?
O6 C16 C17 120.5(3) . . ?
C15 C16 C17 116.5(3) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 C22 118.7(3) . . ?
C22 C17 C16 120.4(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
N2 C22 C17 119.2(3) . . ?
N2 C22 C21 121.3(3) . . ?
C21 C22 C17 119.5(3) . . ?
O8 C23 Dy1 62.69(18) . 1_455 ?
O8 C23 O9 121.7(3) . . ?
O8 C23 C24 121.6(3) . . ?
O9 C23 Dy1 59.56(18) . 1_455 ?
O9 C23 C24 116.7(3) . . ?
C24 C23 Dy1 172.7(2) . 1_455 ?
N3 C24 C23 114.2(3) . . ?
N3 C24 H24A 108.7 . . ?
N3 C24 H24B 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N3 C25 H25 118.5 . . ?
N3 C25 C26 123.0(3) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
O7 C27 C26 123.2(3) . . ?
O7 C27 C28 120.2(3) . . ?
C26 C27 C28 116.6(3) . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 C33 118.0(3) . . ?
C33 C28 C27 120.7(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.7(3) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
N3 C33 C28 118.5(3) . . ?
C32 C33 N3 121.3(3) . . ?
C32 C33 C28 120.2(3) . . ?
H10A O10 H10B 104.5 . . ?
H11A O11 H11B 104.5 . . ?

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
Dy1 O1 C1 O2 69.9(7) . . . . ?
Dy1 O1 C1 C2 -111.7(5) . . . . ?
Dy1 O3 C5 C4 58.3(7) 1_545 . . . ?
Dy1 O3 C5 C6 -122.9(5) 1_545 . . . ?
Dy1 O4 C12 O5 -34.1(5) . . . . ?
Dy1 O4 C12 C13 145.5(3) . . . . ?
Dy1 O6 C16 C15 -29.6(5) 1_455 . . . ?
Dy1 O6 C16 C17 151.4(2) 1_455 . . . ?
Dy1 O7 C27 C26 64.4(8) . . . . ?
Dy1 O7 C27 C28 -117.8(6) . . . . ?
Dy1 O8 C23 O9 8.5(3) 1_455 . . . ?
Dy1 O8 C23 C24 -173.2(3) 1_455 . . . ?
Dy1 O9 C23 O8 -8.8(3) 1_455 . . . ?
Dy1 O9 C23 C24 172.8(2) 1_455 . . . ?
O1 C1 C2 N1 -167.8(3) . . . . ?
O2 C1 C2 N1 10.7(5) . . . . ?
O3 C5 C6 C7 6.7(5) . . . . ?
O3 C5 C6 C11 -172.3(3) . . . . ?
O4 C12 C13 N2 -171.9(3) . . . . ?
O5 C12 C13 N2 7.8(5) . . . . ?
O6 C16 C17 C18 2.9(5) . . . . ?
O6 C16 C17 C22 -177.5(3) . . . . ?
O7 C27 C28 C29 0.8(5) . . . . ?
O7 C27 C28 C33 179.7(3) . . . . ?
O8 C23 C24 N3 24.3(5) . . . . ?
O9 C23 C24 N3 -157.3(3) . . . . ?
N1 C3 C4 C5 1.8(5) . . . . ?
N2 C14 C15 C16 1.3(5) . . . . ?
N3 C25 C26 C27 1.5(5) . . . . ?
C2 N1 C3 C4 -169.2(3) . . . . ?
C2 N1 C11 C6 169.4(3) . . . . ?
C2 N1 C11 C10 -11.5(5) . . . . ?
C3 N1 C2 C1 88.7(4) . . . . ?
C3 N1 C11 C6 -1.4(5) . . . . ?
C3 N1 C11 C10 177.7(3) . . . . ?
C3 C4 C5 O3 172.8(3) . . . . ?
C3 C4 C5 C6 -5.9(5) . . . . ?
C4 C5 C6 C7 -174.5(3) . . . . ?
C4 C5 C6 C11 6.5(5) . . . . ?
C5 C6 C7 C8 -177.7(3) . . . . ?
C5 C6 C11 N1 -3.0(5) . . . . ?
C5 C6 C11 C10 177.9(3) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C6 C11 N1 178.1(3) . . . . ?
C7 C6 C11 C10 -1.0(5) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 N1 -179.0(3) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C11 N1 C2 C1 -82.5(4) . . . . ?
C11 N1 C3 C4 2.1(5) . . . . ?
C11 C6 C7 C8 1.3(5) . . . . ?
C13 N2 C14 C15 -172.5(3) . . . . ?
C13 N2 C22 C17 172.0(3) . . . . ?
C13 N2 C22 C21 -9.9(5) . . . . ?
C14 N2 C13 C12 96.0(4) . . . . ?
C14 N2 C22 C17 -1.8(5) . . . . ?
C14 N2 C22 C21 176.3(3) . . . . ?
C14 C15 C16 O6 177.2(3) . . . . ?
C14 C15 C16 C17 -3.7(5) . . . . ?
C15 C16 C17 C18 -176.1(3) . . . . ?
C15 C16 C17 C22 3.4(5) . . . . ?
C16 C17 C18 C19 176.7(3) . . . . ?
C16 C17 C22 N2 -0.7(5) . . . . ?
C16 C17 C22 C21 -178.9(3) . . . . ?
C17 C18 C19 C20 2.3(6) . . . . ?
C18 C17 C22 N2 178.9(3) . . . . ?
C18 C17 C22 C21 0.7(5) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C22 -2.5(6) . . . . ?
C20 C21 C22 N2 -176.2(3) . . . . ?
C20 C21 C22 C17 1.9(5) . . . . ?
C22 N2 C13 C12 -78.0(4) . . . . ?
C22 N2 C14 C15 1.6(5) . . . . ?
C22 C17 C18 C19 -2.9(5) . . . . ?
C24 N3 C25 C26 -179.6(3) . . . . ?
C24 N3 C33 C28 176.9(3) . . . . ?
C24 N3 C33 C32 0.6(5) . . . . ?
C25 N3 C24 C23 -106.0(4) . . . . ?
C25 N3 C33 C28 -2.8(5) . . . . ?
C25 N3 C33 C32 -179.1(3) . . . . ?
C25 C26 C27 O7 177.6(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 178.7(3) . . . . ?
C26 C27 C28 C33 -2.4(5) . . . . ?
C27 C28 C29 C30 179.5(3) . . . . ?
C27 C28 C33 N3 3.9(5) . . . . ?
C27 C28 C33 C32 -179.7(3) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C29 C28 C33 N3 -177.2(3) . . . . ?
C29 C28 C33 C32 -0.8(5) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C31 C32 C33 N3 177.0(3) . . . . ?
C31 C32 C33 C28 0.7(5) . . . . ?
C33 N3 C24 C23 74.3(4) . . . . ?
C33 N3 C25 C26 0.1(5) . . . . ?
C33 C28 C29 C30 0.6(5) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2279258'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 Dy N2 O9'
_chemical_formula_sum            'C31 H23 Dy N2 O9'
_chemical_formula_weight         730.01
_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      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                   8.2589(9)
_cell_length_b                   12.0063(12)
_cell_length_c                   13.9780(15)
_cell_angle_alpha                94.689(2)
_cell_angle_beta                 101.600(2)
_cell_angle_gamma                95.591(2)
_cell_volume                     1344.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    196
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9147
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.713
_diffrn_ambient_temperature      196
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5103
_reflns_number_total             6037
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     1087
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      Infinity
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H19-C19
 0.8 with sigma of 0
 H17B-C17
 0.8 with sigma of 0.02
 C19-H19
 0.8 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
5.a Rotating group:
 O7(H7A,H7B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.67404(2) 0.88900(2) 0.48566(2) 0.01432(7) Uani 1 1 d . U . . .
O1 O 0.7595(4) 0.0746(2) 0.4585(2) 0.0215(7) Uani 1 1 d . U . . .
O2 O 0.5920(4) 0.1919(2) 0.5105(3) 0.0247(7) Uani 1 1 d . U . . .
O3 O 0.7082(4) 0.7113(3) 0.5205(3) 0.0277(8) Uani 1 1 d . U . . .
O4 O 0.6200(4) 0.9743(3) 0.6256(3) 0.0332(8) Uani 1 1 d . U . . .
O5 O 0.4818(4) 1.1107(3) 0.6737(2) 0.0285(8) Uani 1 1 d . U . . .
O6 O 0.2894(6) 1.2422(5) 1.0282(4) 0.0836(19) Uani 1 1 d . U . . .
O7 O 0.9326(4) 0.9250(3) 0.6000(2) 0.0238(7) Uani 1 1 d . U . . .
H7A H 0.9381 0.9900 0.6338 0.036 Uiso 1 1 d R U . . .
H7B H 1.0131 0.9329 0.5685 0.036 Uiso 1 1 d R U . . .
O8 O 0.8504(4) 0.8465(3) 0.3879(2) 0.0268(7) Uani 1 1 d . U . . .
O9 O 0.9923(4) 0.8767(3) 0.2718(3) 0.0367(9) Uani 1 1 d . U . . .
N1 N 0.7850(5) 0.3813(3) 0.4827(3) 0.0216(8) Uani 1 1 d . U . . .
N2 N 0.5828(5) 1.0866(4) 0.8658(3) 0.0264(9) Uani 1 1 d . U . . .
C1 C 0.7180(5) 0.1704(4) 0.4796(3) 0.0185(9) Uani 1 1 d . U . . .
C2 C 0.8358(6) 0.2689(4) 0.4615(4) 0.0243(9) Uani 1 1 d . U . . .
H2A H 0.9475 0.2655 0.5024 0.029 Uiso 1 1 calc R U . . .
H2B H 0.8455 0.2597 0.3919 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6778(6) 0.4249(4) 0.4096(4) 0.0226(8) Uani 1 1 d . U . . .
C4 C 0.5942(6) 0.3570(4) 0.3233(4) 0.0301(10) Uani 1 1 d . U . . .
H4 H 0.6095 0.2796 0.3159 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4918(7) 0.4010(5) 0.2506(4) 0.0365(12) Uani 1 1 d . U . . .
H5 H 0.4363 0.3537 0.1932 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4671(7) 0.5151(5) 0.2591(4) 0.0363(11) Uani 1 1 d . U . . .
H6 H 0.3987 0.5456 0.2070 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5430(6) 0.5821(4) 0.3434(4) 0.0294(10) Uani 1 1 d . U . . .
H7 H 0.5242 0.6589 0.3503 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6486(6) 0.5384(4) 0.4202(4) 0.0221(8) Uani 1 1 d . U . . .
C9 C 0.7245(5) 0.6087(4) 0.5091(4) 0.0210(8) Uani 1 1 d . U . . .
C10 C 0.8225(5) 0.5561(4) 0.5873(4) 0.0223(9) Uani 1 1 d . U . . .
C11 C 0.8904(6) 0.6188(4) 0.6789(4) 0.0278(10) Uani 1 1 d . U . . .
H11 H 0.8719 0.6954 0.6889 0.033 Uiso 1 1 calc R U . . .
C12 C 0.9825(7) 0.5704(5) 0.7535(4) 0.0361(11) Uani 1 1 d . U . . .
H12 H 1.0294 0.6128 0.8149 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0060(7) 0.4576(5) 0.7377(4) 0.0396(12) Uani 1 1 d . U . . .
H13 H 1.0703 0.4239 0.7893 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9404(6) 0.3941(4) 0.6513(4) 0.0324(10) Uani 1 1 d . U . . .
H14 H 0.9564 0.3168 0.6440 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8483(6) 0.4425(4) 0.5720(4) 0.0214(8) Uani 1 1 d . U . . .
C16 C 0.5840(6) 1.0411(4) 0.6900(3) 0.0236(9) Uani 1 1 d . U . . .
C17 C 0.6712(7) 1.0355(5) 0.7968(4) 0.0281(10) Uani 1 1 d D U . . .
C18 C 0.6339(6) 1.1963(5) 0.9091(4) 0.0304(10) Uani 1 1 d . U . . .
C19 C 0.7875(7) 1.2540(5) 0.9022(4) 0.0387(11) Uani 1 1 d D U . . .
H19 H 0.8584 1.2186 0.8665 0.046 Uiso 1 1 calc DR U . . .
C20 C 0.8349(8) 1.3630(6) 0.9478(5) 0.0469(13) Uani 1 1 d . U . . .
H20 H 0.9395 1.4008 0.9438 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7339(8) 1.4173(6) 0.9985(4) 0.0461(13) Uani 1 1 d . U . . .
H21 H 0.7676 1.4922 1.0282 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5853(7) 1.3627(5) 1.0056(4) 0.0413(12) Uani 1 1 d . U . . .
H22 H 0.5157 1.4004 1.0406 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5325(7) 1.2523(5) 0.9628(4) 0.0337(10) Uani 1 1 d . U . . .
C24 C 0.3760(7) 1.1960(5) 0.9771(4) 0.0399(11) Uani 1 1 d . U . . .
C25 C 0.3278(6) 1.0816(4) 0.9283(4) 0.0303(10) Uani 1 1 d . U . . .
C26 C 0.1766(7) 1.0242(5) 0.9357(4) 0.0364(11) Uani 1 1 d . U . . .
H26 H 0.1081 1.0592 0.9732 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1249(7) 0.9169(5) 0.8891(4) 0.0403(12) Uani 1 1 d . U . . .
H27 H 0.0216 0.8780 0.8941 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2266(8) 0.8674(5) 0.8350(5) 0.0441(13) Uani 1 1 d . U . . .
H28 H 0.1922 0.7933 0.8034 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3756(7) 0.9218(5) 0.8255(4) 0.0373(11) Uani 1 1 d . U . . .
H29 H 0.4416 0.8859 0.7867 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4308(6) 1.0309(4) 0.8732(4) 0.0276(9) Uani 1 1 d . U . . .
C31 C 0.8692(6) 0.8376(4) 0.3009(4) 0.0245(10) Uani 1 1 d . U . . .
H31 H 0.7805 0.7971 0.2530 0.029 Uiso 1 1 calc R U . . .
H17A H 0.679(7) 0.954(5) 0.811(5) 0.053(18) Uiso 1 1 d . . . A 2
H17B H 0.763(5) 1.072(5) 0.808(5) 0.07(2) Uiso 1 1 d D . . B 2


_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 2.356(3) 1_565 ?
Dy1 O2 2.327(3) 2_666 ?
Dy1 O3 2.258(3) . ?
Dy1 O4 2.278(3) . ?
Dy1 O5 2.338(3) 2_676 ?
Dy1 O7 2.374(3) . ?
Dy1 O8 2.254(3) . ?
O1 Dy1 2.355(3) 1_545 ?
O1 C1 1.261(5) . ?
O2 Dy1 2.327(3) 2_666 ?
O2 C1 1.246(5) . ?
O3 C9 1.253(5) . ?
O4 C16 1.256(6) . ?
O5 Dy1 2.338(3) 2_676 ?
O5 C16 1.247(6) . ?
O6 C24 1.243(7) . ?
O7 H7A 0.8704 . ?
O7 H7B 0.8700 . ?
O8 C31 1.254(6) . ?
O9 C31 1.234(6) . ?
N1 C2 1.477(5) . ?
N1 C3 1.384(6) . ?
N1 C15 1.371(6) . ?
N2 C17 1.454(6) . ?
N2 C18 1.392(6) . ?
N2 C30 1.391(6) . ?
C1 C2 1.527(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.410(7) . ?
C3 C8 1.408(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.412(6) . ?
C8 C9 1.436(7) . ?
C9 C10 1.451(6) . ?
C10 C11 1.411(7) . ?
C10 C15 1.407(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.413(6) . ?
C16 C17 1.532(7) . ?
C17 H17A 1.02(6) . ?
C17 H17B 0.82(2) . ?
C18 C19 1.410(7) . ?
C18 C23 1.412(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(7) . ?
C23 C24 1.458(8) . ?
C24 C25 1.464(8) . ?
C25 C26 1.394(7) . ?
C25 C30 1.405(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(7) . ?
C31 H31 0.9500 . ?

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 O7 79.40(11) 1_565 . ?
O2 Dy1 O1 128.44(10) 2_666 1_565 ?
O2 Dy1 O5 74.70(12) 2_666 2_676 ?
O2 Dy1 O7 135.24(12) 2_666 . ?
O3 Dy1 O1 155.95(11) . 1_565 ?
O3 Dy1 O2 75.56(11) . 2_666 ?
O3 Dy1 O4 104.02(13) . . ?
O3 Dy1 O5 110.60(13) . 2_676 ?
O3 Dy1 O7 80.86(11) . . ?
O4 Dy1 O1 83.42(12) . 1_565 ?
O4 Dy1 O2 75.93(12) . 2_666 ?
O4 Dy1 O5 126.39(13) . 2_676 ?
O4 Dy1 O7 73.64(12) . . ?
O5 Dy1 O1 81.15(12) 2_676 1_565 ?
O5 Dy1 O7 149.96(12) 2_676 . ?
O8 Dy1 O1 82.80(12) . 1_565 ?
O8 Dy1 O2 131.50(12) . 2_666 ?
O8 Dy1 O3 80.18(13) . . ?
O8 Dy1 O4 151.53(13) . . ?
O8 Dy1 O5 75.62(12) . 2_676 ?
O8 Dy1 O7 79.40(12) . . ?
C1 O1 Dy1 135.6(3) . 1_545 ?
C1 O2 Dy1 141.0(3) . 2_666 ?
C9 O3 Dy1 160.5(3) . . ?
C16 O4 Dy1 165.8(4) . . ?
C16 O5 Dy1 119.1(3) . 2_676 ?
Dy1 O7 H7A 109.5 . . ?
Dy1 O7 H7B 109.5 . . ?
H7A O7 H7B 104.5 . . ?
C31 O8 Dy1 144.5(3) . . ?
C3 N1 C2 118.5(4) . . ?
C15 N1 C2 120.3(4) . . ?
C15 N1 C3 121.1(4) . . ?
C18 N2 C17 120.4(4) . . ?
C30 N2 C17 117.7(4) . . ?
C30 N2 C18 120.9(4) . . ?
O1 C1 C2 114.6(4) . . ?
O2 C1 O1 127.2(4) . . ?
O2 C1 C2 118.1(4) . . ?
N1 C2 C1 115.0(4) . . ?
N1 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N1 C3 C4 121.1(4) . . ?
N1 C3 C8 120.5(4) . . ?
C8 C3 C4 118.4(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(5) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 119.6(5) . . ?
C3 C8 C9 120.1(4) . . ?
C7 C8 C9 120.3(4) . . ?
O3 C9 C8 122.5(4) . . ?
O3 C9 C10 120.2(4) . . ?
C8 C9 C10 117.2(4) . . ?
C11 C10 C9 119.9(4) . . ?
C15 C10 C9 119.9(4) . . ?
C15 C10 C11 120.2(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.5(5) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
N1 C15 C10 120.6(4) . . ?
N1 C15 C14 121.6(4) . . ?
C10 C15 C14 117.8(5) . . ?
O4 C16 C17 117.3(4) . . ?
O5 C16 O4 125.1(5) . . ?
O5 C16 C17 117.6(4) . . ?
N2 C17 C16 112.0(4) . . ?
N2 C17 H17A 107(4) . . ?
N2 C17 H17B 105(5) . . ?
C16 C17 H17A 111(4) . . ?
C16 C17 H17B 110(5) . . ?
H17A C17 H17B 112(6) . . ?
N2 C18 C19 121.5(5) . . ?
N2 C18 C23 120.2(5) . . ?
C19 C18 C23 118.2(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(6) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 121.2(5) . . ?
C22 C23 C18 119.6(5) . . ?
C22 C23 C24 119.1(5) . . ?
O6 C24 C23 122.0(5) . . ?
O6 C24 C25 122.2(5) . . ?
C23 C24 C25 115.8(5) . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 C30 120.3(5) . . ?
C30 C25 C24 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(5) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.1(6) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
N2 C30 C25 121.0(5) . . ?
N2 C30 C29 120.9(5) . . ?
C25 C30 C29 118.1(5) . . ?
O8 C31 H31 117.0 . . ?
O9 C31 O8 126.0(5) . . ?
O9 C31 H31 117.0 . . ?

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 C1 O2 -12.9(8) 1_545 . . . ?
Dy1 O1 C1 C2 168.9(3) 1_545 . . . ?
Dy1 O2 C1 O1 -22.1(8) 2_666 . . . ?
Dy1 O2 C1 C2 156.0(3) 2_666 . . . ?
Dy1 O3 C9 C8 -31.0(12) . . . . ?
Dy1 O3 C9 C10 149.2(7) . . . . ?
Dy1 O4 C16 O5 33.5(16) . . . . ?
Dy1 O4 C16 C17 -147.2(11) . . . . ?
Dy1 O5 C16 O4 5.3(7) 2_676 . . . ?
Dy1 O5 C16 C17 -174.1(3) 2_676 . . . ?
Dy1 O8 C31 O9 132.5(5) . . . . ?
O1 C1 C2 N1 178.0(4) . . . . ?
O2 C1 C2 N1 -0.3(6) . . . . ?
O3 C9 C10 C11 4.3(7) . . . . ?
O3 C9 C10 C15 -176.3(4) . . . . ?
O4 C16 C17 N2 -160.7(4) . . . . ?
O5 C16 C17 N2 18.7(7) . . . . ?
O6 C24 C25 C26 2.8(9) . . . . ?
O6 C24 C25 C30 -178.3(6) . . . . ?
N1 C3 C4 C5 -178.5(5) . . . . ?
N1 C3 C8 C7 178.0(4) . . . . ?
N1 C3 C8 C9 -2.7(7) . . . . ?
N2 C18 C19 C20 -179.1(5) . . . . ?
N2 C18 C23 C22 -179.8(5) . . . . ?
N2 C18 C23 C24 2.2(8) . . . . ?
C2 N1 C3 C4 11.6(6) . . . . ?
C2 N1 C3 C8 -169.0(4) . . . . ?
C2 N1 C15 C10 169.5(4) . . . . ?
C2 N1 C15 C14 -10.8(7) . . . . ?
C3 N1 C2 C1 -86.8(5) . . . . ?
C3 N1 C15 C10 -7.9(7) . . . . ?
C3 N1 C15 C14 171.8(4) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C3 C8 C9 O3 176.9(4) . . . . ?
C3 C8 C9 C10 -3.3(7) . . . . ?
C4 C3 C8 C7 -2.6(7) . . . . ?
C4 C3 C8 C9 176.7(4) . . . . ?
C4 C5 C6 C7 -2.2(9) . . . . ?
C5 C6 C7 C8 1.7(8) . . . . ?
C6 C7 C8 C3 0.7(8) . . . . ?
C6 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 O3 -3.8(7) . . . . ?
C7 C8 C9 C10 176.0(4) . . . . ?
C8 C3 C4 C5 2.1(8) . . . . ?
C8 C9 C10 C11 -175.5(4) . . . . ?
C8 C9 C10 C15 3.9(6) . . . . ?
C9 C10 C11 C12 179.7(5) . . . . ?
C9 C10 C15 N1 1.6(7) . . . . ?
C9 C10 C15 C14 -178.1(4) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C11 C10 C15 N1 -179.0(4) . . . . ?
C11 C10 C15 C14 1.3(7) . . . . ?
C11 C12 C13 C14 -0.3(9) . . . . ?
C12 C13 C14 C15 2.0(9) . . . . ?
C13 C14 C15 N1 177.9(5) . . . . ?
C13 C14 C15 C10 -2.4(8) . . . . ?
C15 N1 C2 C1 95.7(5) . . . . ?
C15 N1 C3 C4 -170.9(4) . . . . ?
C15 N1 C3 C8 8.4(7) . . . . ?
C15 C10 C11 C12 0.3(7) . . . . ?
C17 N2 C18 C19 -11.6(7) . . . . ?
C17 N2 C18 C23 169.3(5) . . . . ?
C17 N2 C30 C25 -171.6(4) . . . . ?
C17 N2 C30 C29 8.3(7) . . . . ?
C18 N2 C17 C16 -98.6(5) . . . . ?
C18 N2 C30 C25 -2.9(7) . . . . ?
C18 N2 C30 C29 177.0(5) . . . . ?
C18 C19 C20 C21 -1.1(9) . . . . ?
C18 C23 C24 O6 176.4(6) . . . . ?
C18 C23 C24 C25 -3.2(8) . . . . ?
C19 C18 C23 C22 1.0(8) . . . . ?
C19 C18 C23 C24 -177.0(5) . . . . ?
C19 C20 C21 C22 1.1(10) . . . . ?
C20 C21 C22 C23 0.1(10) . . . . ?
C21 C22 C23 C18 -1.1(9) . . . . ?
C21 C22 C23 C24 176.9(6) . . . . ?
C22 C23 C24 O6 -1.6(10) . . . . ?
C22 C23 C24 C25 178.8(5) . . . . ?
C23 C18 C19 C20 0.1(8) . . . . ?
C23 C24 C25 C26 -177.6(5) . . . . ?
C23 C24 C25 C30 1.3(8) . . . . ?
C24 C25 C26 C27 178.7(5) . . . . ?
C24 C25 C30 N2 1.7(8) . . . . ?
C24 C25 C30 C29 -178.2(5) . . . . ?
C25 C26 C27 C28 0.2(9) . . . . ?
C26 C25 C30 N2 -179.4(5) . . . . ?
C26 C25 C30 C29 0.7(8) . . . . ?
C26 C27 C28 C29 -0.7(9) . . . . ?
C27 C28 C29 C30 1.2(9) . . . . ?
C28 C29 C30 N2 178.9(5) . . . . ?
C28 C29 C30 C25 -1.2(8) . . . . ?
C30 N2 C17 C16 70.1(6) . . . . ?
C30 N2 C18 C19 -179.9(5) . . . . ?
C30 N2 C18 C23 0.9(7) . . . . ?
C30 C25 C26 C27 -0.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

