# 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_20210112a_auto
_database_code_depnum_ccdc_archive 'CCDC 2391044'
loop_
_audit_author_name
_audit_author_address
'Zhenna Huang'
;BNU
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Dy N4 O11, 2(H2 O), N O3'
_chemical_formula_sum            'C36 H32 Dy N5 O16'
_chemical_formula_weight         953.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Dy '
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'
Dy Dy -9.8046 9.8477 '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'

_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                   15.2045(4)
_cell_length_b                   14.7944(4)
_cell_length_c                   16.1418(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.651(2)
_cell_angle_gamma                90
_cell_volume                     3589.65(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12949
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6990
_cell_measurement_theta_min      3.6910
_shelx_estimated_absorpt_T_max   0.383
_shelx_estimated_absorpt_T_min   0.200
_exptl_absorpt_coefficient_mu    11.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25243
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.264
_diffrn_reflns_theta_min         3.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 178.00   0.50    0.09    --  104.75  76.00 -27.00  180
  2  ω    112.00 177.00   0.50    0.09    --  104.75  30.00-120.00  130
  3  ω     49.00 103.00   0.50    0.05    --   46.66  76.00 -27.00  108
  4  ω   -118.00 -71.00   0.50    0.05    --  -46.66-125.00   0.00   94
  5  ω    -95.00 -70.00   0.50    0.05    --  -46.66 -76.00-154.00   50
  6  ω   -173.00-142.00   0.50    0.09    -- -102.00 -76.00-154.00   62
  7  ω   -170.00 -90.00   0.50    0.09    -- -102.00 -45.00 -90.00  160
  8  ω   -162.00-103.00   0.50    0.09    -- -102.00 -30.00 -60.00  118
  9  ω   -175.00 -88.00   0.50    0.09    -- -102.00 -15.00  60.00  174
 10  ω    -67.00 -40.00   0.50    0.09    -- -102.00  61.00  90.00   54
 11  ω    -66.00 -36.00   0.50    0.09    -- -102.00  61.00 120.00   60
 12  ω    -82.00 -44.00   0.50    0.09    -- -102.00  76.00 -27.00   76
 13  ω    -68.00  26.00   0.50    0.05    --  -46.66  76.00 -27.00  188
 14  ω    -63.00 -30.00   0.50    0.09    -- -102.00  61.00 -60.00   66
 15  ω    -69.00 -35.00   0.50    0.09    -- -102.00  61.00  60.00   68
 16  ω     32.00  93.00   0.50    0.09    --  104.75-125.00  60.00  122
 17  ω     47.00 104.00   0.50    0.09    --  104.75 -76.00-154.00  114
 18  ω     37.00  72.00   0.50    0.09    --  104.75 -61.00-150.00   70
 19  ω    -23.00  64.00   0.50    0.05    --   46.66 -76.00-154.00  174
 20  ω     32.00  67.00   0.50    0.09    --  104.75 -61.00   0.00   70
 21  ω     46.00  73.00   0.50    0.09    --  104.75 -61.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0973877000
_diffrn_orient_matrix_UB_12      -0.0022174000
_diffrn_orient_matrix_UB_13      -0.0437345000
_diffrn_orient_matrix_UB_21      0.0195191000
_diffrn_orient_matrix_UB_22      -0.0865878000
_diffrn_orient_matrix_UB_23      -0.0470808000
_diffrn_orient_matrix_UB_31      -0.0255102000
_diffrn_orient_matrix_UB_32      -0.0576849000
_diffrn_orient_matrix_UB_33      0.0720747000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5670
_reflns_number_total             7156
_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       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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         1.385
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.068
_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)+(0.0806P)²+8.2420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O7-H7A = O7-H7B
 0.87 with sigma of 0.02
 O8-H8A = O8-H8B
 0.87 with sigma of 0.02
 O6-H6A = O6-H6B
 0.87 with sigma of 0.02
 O10-H10A = O10-H10B
 0.87 with sigma of 0.02
 H8A-H8B
 1.38 with sigma of 0.04
 H10A-H10B
 1.38 with sigma of 0.04
 H7A-H7B
 1.38 with sigma of 0.04
 H6A-H6B
 1.38 with sigma of 0.04
 H6B-O11
 1.8 with sigma of 0.01
 H6A-O16
 1.8 with sigma of 0.01
 H6B-H9A_$1
 2.2 with sigma of 0.01
 H9A_$1-H6B
 2 with sigma of 0.01
 H9B-O5
 2 with sigma of 0.01
 Dy1-H6A \\sim Dy1-H6B
 with sigma of 0.02
 Dy1-H7A \\sim Dy1-H7B
 with sigma of 0.02
 Dy1-H8A \\sim Dy1-H8B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Free rotating group:
 O9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C23(H23), C21(H21), C2(H2), C7(H7), C10(H10), C13(H13), C15(H15),
 C11(H11), C25(H25), C36(H36), C18(H18), C29(H29), C30(H30), C31(H31), C12(H12),
  C34(H34), C16(H16), C17(H17), C28(H28), C33(H33), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.50123(2) 0.23336(2) 0.83156(2) 0.01429(12) Uani 1 1 d D . . . .
O1 O 0.9571(3) 0.5883(2) 0.6878(2) 0.0181(8) Uani 1 1 d . . . . .
O7 O 0.5017(3) 0.3445(3) 0.9419(2) 0.0194(8) Uani 1 1 d D . . . .
H7A H 0.461(3) 0.381(3) 0.920(3) 0.029 Uiso 1 1 d D U . . .
H7B H 0.5531(19) 0.368(3) 0.945(4) 0.029 Uiso 1 1 d D U . . .
O2 O 0.4386(3) 0.3649(3) 0.7706(2) 0.0225(9) Uani 1 1 d . . . . .
O14 O 0.3819(3) 0.4575(3) 0.8578(2) 0.0240(9) Uani 1 1 d . . . . .
O8 O 0.5911(3) 0.1812(3) 0.9566(2) 0.0253(9) Uani 1 1 d D . . . .
H8A H 0.591(5) 0.207(3) 1.0029(17) 0.038 Uiso 1 1 d D U . . .
H8B H 0.597(5) 0.1229(14) 0.964(3) 0.038 Uiso 1 1 d D U . . .
O5 O 0.1410(3) 0.6690(3) 0.7289(2) 0.0222(9) Uani 1 1 d D . . . .
O15 O 0.8750(3) 0.5071(3) 0.5885(2) 0.0261(9) Uani 1 1 d . . . . .
O6 O 0.5026(3) 0.2131(3) 0.6793(2) 0.0206(8) Uani 1 1 d D . . . .
H6A H 0.5611(14) 0.225(4) 0.6571(18) 0.031 Uiso 1 1 d D U . . .
H6B H 0.483(3) 0.255(3) 0.6332(17) 0.031 Uiso 1 1 d D U . . .
O3 O 0.6350(3) 0.2874(3) 0.8082(2) 0.0232(9) Uani 1 1 d . . . . .
O10 O 0.3285(3) 0.5960(3) 0.9643(3) 0.0281(9) Uani 1 1 d D . . . .
H10A H 0.358(4) 0.558(4) 0.939(4) 0.042 Uiso 1 1 d D U . . .
H10B H 0.285(4) 0.616(5) 0.929(3) 0.042 Uiso 1 1 d D U . . .
N3 N 0.8451(3) 0.5155(3) 0.9574(3) 0.0197(10) Uani 1 1 d . . . . .
O16 O 0.6742(3) 0.2676(3) 0.6814(3) 0.0263(9) Uani 1 1 d D . . . .
N1 N 0.3340(3) 0.4716(3) 0.4799(3) 0.0176(9) Uani 1 1 d . . . . .
O13 O 0.4605(3) 0.2037(3) 0.4328(3) 0.0397(12) Uani 1 1 d . . . . .
C22 C 0.7535(4) 0.3751(4) 0.7734(3) 0.0167(11) Uani 1 1 d . . . . .
C4 C 0.2527(4) 0.5661(4) 0.5683(3) 0.0196(11) Uani 1 1 d . . . . .
H4 H 0.2232 0.5958 0.5198 0.023 Uiso 1 1 calc R U . . .
O11 O 0.4791(4) 0.3097(4) 0.5297(3) 0.0440(13) Uani 1 1 d D . . . .
C3 C 0.2352(4) 0.5893(4) 0.6485(3) 0.0176(11) Uani 1 1 d . . . . .
O4 O 0.1166(3) 0.6876(3) 0.5917(2) 0.0257(9) Uani 1 1 d . . . . .
C23 C 0.7717(4) 0.4078(4) 0.8553(3) 0.0177(11) Uani 1 1 d . . . . .
H23 H 0.7439 0.3818 0.8985 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7976(4) 0.4131(4) 0.7118(4) 0.0205(12) Uani 1 1 d . . . . .
H21 H 0.7871 0.3897 0.6564 0.025 Uiso 1 1 calc R U . . .
N2 N 0.4320(4) 0.3348(4) 0.0870(3) 0.0275(11) Uani 1 1 d . . . . .
O12 O 0.5501(3) 0.3167(3) 0.4225(3) 0.0376(11) Uani 1 1 d . . . . .
O9 O 0.1952(4) 0.7275(4) 0.9002(4) 0.0571(16) Uani 1 1 d G . . . .
H9A H 0.1465 0.7191 0.9214 0.086 Uiso 1 1 d G U . . .
H9B H 0.1827 0.7079 0.8489 0.086 Uiso 1 1 d DG U . . .
C1 C 0.3423(4) 0.4793(4) 0.7106(3) 0.0177(11) Uani 1 1 d . . . . .
C14 C 0.3964(4) 0.3901(4) 0.2444(3) 0.0185(11) Uani 1 1 d . . . . .
C2 C 0.2818(4) 0.5468(4) 0.7192(3) 0.0174(11) Uani 1 1 d . . . . .
H2 H 0.2716 0.5646 0.7735 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3584(4) 0.4534(4) 0.6308(3) 0.0169(11) Uani 1 1 d . . . . .
H7 H 0.3988 0.4058 0.6243 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4048(4) 0.5018(4) 0.3627(3) 0.0190(11) Uani 1 1 d . . . . .
H10 H 0.4396 0.5408 0.3339 0.023 Uiso 1 1 calc R U . . .
C9 C 0.1607(4) 0.6533(4) 0.6560(3) 0.0205(12) Uani 1 1 d . . . . .
C5 C 0.3143(4) 0.4985(4) 0.5620(3) 0.0180(11) Uani 1 1 d . . . . .
C27 C 0.6831(4) 0.3035(4) 0.7510(3) 0.0196(11) Uani 1 1 d . . . . .
C13 C 0.3249(4) 0.3636(4) 0.3714(4) 0.0248(13) Uani 1 1 d . . . . .
H13 H 0.3031 0.3074 0.3483 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8560(4) 0.4836(4) 0.7302(3) 0.0176(11) Uani 1 1 d . . . . .
C15 C 0.4097(4) 0.4529(4) 0.1833(4) 0.0236(12) Uani 1 1 d . . . . .
H15 H 0.4066 0.5159 0.1941 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3832(4) 0.5276(4) 0.4387(4) 0.0193(11) Uani 1 1 d . . . . .
H11 H 0.4026 0.5844 0.4623 0.023 Uiso 1 1 calc R U . . .
C25 C 0.8735(4) 0.5173(4) 0.8117(3) 0.0179(11) Uani 1 1 d . . . . .
H25 H 0.9139 0.5660 0.8251 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3761(4) 0.4191(4) 0.3273(3) 0.0182(11) Uani 1 1 d . . . . .
N4 N 0.8888(5) 0.6820(4) 1.3714(3) 0.0372(14) Uani 1 1 d . . . . .
C24 C 0.8307(4) 0.4785(4) 0.8725(3) 0.0186(11) Uani 1 1 d . . . . .
C36 C 0.9081(4) 0.5984(4) 1.3539(4) 0.0245(13) Uani 1 1 d . . . . .
H36 H 0.9276 0.5588 1.3993 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8983(4) 0.5288(4) 0.6627(3) 0.0196(11) Uani 1 1 d . . . . .
C18 C 0.4026(4) 0.2988(4) 0.2253(4) 0.0261(13) Uani 1 1 d . . . . .
H18 H 0.3960 0.2539 0.2660 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8641(4) 0.5836(4) 1.1187(4) 0.0221(12) Uani 1 1 d . . . . .
C29 C 0.8349(4) 0.6387(4) 1.0485(4) 0.0237(12) Uani 1 1 d . . . . .
H29 H 0.8214 0.7005 1.0563 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8821(5) 0.4931(4) 1.1028(4) 0.0269(13) Uani 1 1 d . . . . .
H30 H 0.9011 0.4536 1.1484 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3907(4) 0.4305(4) 0.7859(4) 0.0195(11) Uani 1 1 d . . . . .
C31 C 0.8728(4) 0.4606(4) 1.0229(4) 0.0254(13) Uani 1 1 d . . . . .
H31 H 0.8858 0.3990 1.0133 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3061(4) 0.3910(4) 0.4487(4) 0.0240(13) Uani 1 1 d . . . . .
H12 H 0.2733 0.3524 0.4799 0.029 Uiso 1 1 calc R U . . .
C34 C 0.9017(4) 0.5645(4) 1.2733(4) 0.0257(13) Uani 1 1 d . . . . .
H34 H 0.9175 0.5034 1.2649 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8730(4) 0.6182(4) 1.2056(3) 0.0227(12) Uani 1 1 d . . . . .
N5 N 0.4971(4) 0.2756(4) 0.4618(3) 0.0300(12) Uani 1 1 d . . . . .
C16 C 0.4276(4) 0.4222(4) 0.1062(4) 0.0267(13) Uani 1 1 d . . . . .
H16 H 0.4372 0.4656 0.0651 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4188(5) 0.2743(4) 0.1455(4) 0.0309(15) Uani 1 1 d . . . . .
H17 H 0.4205 0.2118 0.1321 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8260(4) 0.6036(4) 0.9697(4) 0.0236(12) Uani 1 1 d . . . . .
H28 H 0.8063 0.6412 0.9228 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8603(7) 0.7096(6) 1.2234(5) 0.057(2) Uani 1 1 d . U . . .
H33 H 0.8456 0.7517 1.1791 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8692(8) 0.7378(6) 1.3047(5) 0.063(3) Uani 1 1 d . U . . .
H35 H 0.8612 0.8003 1.3151 0.075 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 2.273(3) 2_646 ?
Dy1 O7 2.423(4) . ?
Dy1 O2 2.319(4) . ?
Dy1 O8 2.389(4) . ?
Dy1 O5 2.429(4) 2_546 ?
Dy1 O6 2.480(4) . ?
Dy1 O3 2.269(4) . ?
Dy1 O4 2.422(4) 2_546 ?
Dy1 C9 2.766(6) 2_546 ?
O1 Dy1 2.273(3) 2_656 ?
O1 C19 1.276(7) . ?
O7 H7A 0.86(2) . ?
O7 H7B 0.85(2) . ?
O2 C8 1.260(7) . ?
O14 C8 1.255(7) . ?
O8 H8A 0.84(2) . ?
O8 H8B 0.87(2) . ?
O5 Dy1 2.429(4) 2_556 ?
O5 C9 1.277(7) . ?
O15 C19 1.239(7) . ?
O6 H6A 1.022(14) . ?
O6 H6B 0.980(15) . ?
O3 C27 1.284(7) . ?
O10 H10A 0.86(2) . ?
O10 H10B 0.86(2) . ?
N3 C24 1.462(7) . ?
N3 C31 1.350(7) . ?
N3 C28 1.356(7) . ?
O16 C27 1.230(7) . ?
N1 C5 1.458(7) . ?
N1 C11 1.355(7) . ?
N1 C12 1.338(7) . ?
O13 N5 1.257(7) . ?
C22 C23 1.396(8) . ?
C22 C21 1.398(8) . ?
C22 C27 1.511(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.403(8) . ?
C4 C5 1.384(8) . ?
O11 N5 1.273(7) . ?
C3 C2 1.398(8) . ?
C3 C9 1.496(8) . ?
O4 Dy1 2.422(4) 2_556 ?
O4 C9 1.256(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.373(8) . ?
N2 C16 1.333(8) . ?
N2 C17 1.338(8) . ?
O12 N5 1.255(7) . ?
O9 H9A 0.8697 . ?
O9 H9B 0.8697 . ?
C1 C2 1.378(8) . ?
C1 C7 1.401(7) . ?
C1 C8 1.507(8) . ?
C14 C15 1.392(8) . ?
C14 C6 1.481(7) . ?
C14 C18 1.392(8) . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C7 C5 1.381(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(8) . ?
C10 C6 1.393(8) . ?
C9 Dy1 2.766(6) 2_556 ?
C13 H13 0.9500 . ?
C13 C6 1.398(8) . ?
C13 C12 1.383(8) . ?
C20 C25 1.395(8) . ?
C20 C19 1.503(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(8) . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.381(8) . ?
N4 C36 1.312(8) . ?
N4 C35 1.354(10) . ?
C36 H36 0.9500 . ?
C36 C34 1.384(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(9) . ?
C26 C29 1.412(8) . ?
C26 C30 1.398(8) . ?
C26 C32 1.479(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.362(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(8) . ?
C31 H31 0.9500 . ?
C12 H12 0.9500 . ?
C34 H34 0.9500 . ?
C34 C32 1.368(8) . ?
C32 C33 1.402(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C28 H28 0.9500 . ?
C33 H33 0.9500 . ?
C33 C35 1.364(11) . ?
C35 H35 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 140.55(13) 2_646 . ?
O1 Dy1 O2 147.04(14) 2_646 . ?
O1 Dy1 O8 71.06(14) 2_646 . ?
O1 Dy1 O5 79.88(14) 2_646 2_546 ?
O1 Dy1 O6 72.86(13) 2_646 . ?
O1 Dy1 O4 92.83(14) 2_646 2_546 ?
O1 Dy1 C9 82.82(15) 2_646 2_546 ?
O7 Dy1 O5 117.70(13) . 2_546 ?
O7 Dy1 O6 144.19(13) . . ?
O7 Dy1 C9 98.13(15) . 2_546 ?
O2 Dy1 O7 72.40(14) . . ?
O2 Dy1 O8 140.86(14) . . ?
O2 Dy1 O5 82.78(14) . 2_546 ?
O2 Dy1 O6 75.23(13) . . ?
O2 Dy1 O4 99.38(15) . 2_546 ?
O2 Dy1 C9 94.39(16) . 2_546 ?
O8 Dy1 O7 70.16(13) . . ?
O8 Dy1 O5 125.07(14) . 2_546 ?
O8 Dy1 O6 135.18(13) . . ?
O8 Dy1 O4 81.44(15) . 2_546 ?
O8 Dy1 C9 101.72(16) . 2_546 ?
O5 Dy1 O6 72.18(13) 2_546 . ?
O5 Dy1 C9 27.50(14) 2_546 2_546 ?
O6 Dy1 C9 99.21(15) . 2_546 ?
O3 Dy1 O1 91.98(14) . 2_646 ?
O3 Dy1 O7 88.83(14) . . ?
O3 Dy1 O2 87.44(15) . . ?
O3 Dy1 O8 80.83(15) . . ?
O3 Dy1 O5 146.88(13) . 2_546 ?
O3 Dy1 O6 74.73(14) . . ?
O3 Dy1 O4 159.00(14) . 2_546 ?
O3 Dy1 C9 173.03(15) . 2_546 ?
O4 Dy1 O7 74.59(13) 2_546 . ?
O4 Dy1 O5 54.11(13) 2_546 2_546 ?
O4 Dy1 O6 126.17(13) 2_546 . ?
O4 Dy1 C9 26.98(15) 2_546 2_546 ?
C19 O1 Dy1 143.4(4) . 2_656 ?
Dy1 O7 H7A 101(3) . . ?
Dy1 O7 H7B 102(3) . . ?
H7A O7 H7B 112(4) . . ?
C8 O2 Dy1 140.9(4) . . ?
Dy1 O8 H8A 121(3) . . ?
Dy1 O8 H8B 118(3) . . ?
H8A O8 H8B 110(4) . . ?
C9 O5 Dy1 91.1(3) . 2_556 ?
Dy1 O6 H6A 117.7(14) . . ?
Dy1 O6 H6B 129(3) . . ?
H6A O6 H6B 79(2) . . ?
C27 O3 Dy1 143.8(4) . . ?
H10A O10 H10B 108(4) . . ?
C31 N3 C24 119.6(5) . . ?
C31 N3 C28 120.8(5) . . ?
C28 N3 C24 119.5(5) . . ?
C11 N1 C5 118.9(5) . . ?
C12 N1 C5 119.2(5) . . ?
C12 N1 C11 121.9(5) . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 C27 120.2(5) . . ?
C21 C22 C27 120.7(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C5 C4 C3 118.0(5) . . ?
C4 C3 C9 118.8(5) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 C9 121.0(5) . . ?
C9 O4 Dy1 92.0(3) . 2_556 ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.5 . . ?
C16 N2 C17 117.9(5) . . ?
H9A O9 H9B 104.5 . . ?
C2 C1 C7 120.2(5) . . ?
C2 C1 C8 121.3(5) . . ?
C7 C1 C8 118.5(5) . . ?
C15 C14 C6 121.3(5) . . ?
C18 C14 C15 118.0(5) . . ?
C18 C14 C6 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 H2 119.7 . . ?
C1 C7 H7 120.8 . . ?
C5 C7 C1 118.4(5) . . ?
C5 C7 H7 120.8 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C6 120.7(5) . . ?
C6 C10 H10 119.7 . . ?
O5 C9 Dy1 61.4(3) . 2_556 ?
O5 C9 C3 118.4(5) . . ?
C3 C9 Dy1 166.0(4) . 2_556 ?
O4 C9 Dy1 61.1(3) . 2_556 ?
O4 C9 O5 121.2(5) . . ?
O4 C9 C3 120.4(5) . . ?
C4 C5 N1 119.8(5) . . ?
C7 C5 N1 117.3(5) . . ?
C7 C5 C4 122.8(5) . . ?
O3 C27 C22 114.7(5) . . ?
O16 C27 O3 125.5(5) . . ?
O16 C27 C22 119.8(5) . . ?
C6 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C6 119.6(5) . . ?
C21 C20 C25 120.1(5) . . ?
C21 C20 C19 121.0(5) . . ?
C25 C20 C19 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
N1 C11 C10 119.5(5) . . ?
N1 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C20 C25 H25 120.7 . . ?
C24 C25 C20 118.6(5) . . ?
C24 C25 H25 120.7 . . ?
C10 C6 C14 122.0(5) . . ?
C10 C6 C13 118.1(5) . . ?
C13 C6 C14 119.9(5) . . ?
C36 N4 C35 115.7(6) . . ?
C23 C24 N3 118.3(5) . . ?
C23 C24 C25 122.3(5) . . ?
C25 C24 N3 119.4(5) . . ?
N4 C36 H36 118.0 . . ?
N4 C36 C34 123.9(6) . . ?
C34 C36 H36 118.0 . . ?
O1 C19 C20 115.6(5) . . ?
O15 C19 O1 124.9(5) . . ?
O15 C19 C20 119.5(5) . . ?
C14 C18 H18 120.5 . . ?
C14 C18 C17 119.0(6) . . ?
C17 C18 H18 120.5 . . ?
C29 C26 C32 122.3(5) . . ?
C30 C26 C29 116.9(5) . . ?
C30 C26 C32 120.8(5) . . ?
C26 C29 H29 119.8 . . ?
C28 C29 C26 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C26 C30 H30 119.5 . . ?
C31 C30 C26 121.1(5) . . ?
C31 C30 H30 119.5 . . ?
O2 C8 C1 116.0(5) . . ?
O14 C8 O2 124.8(5) . . ?
O14 C8 C1 119.1(5) . . ?
N3 C31 C30 120.3(5) . . ?
N3 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N1 C12 C13 120.2(5) . . ?
N1 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C36 C34 H34 119.7 . . ?
C32 C34 C36 120.6(6) . . ?
C32 C34 H34 119.7 . . ?
C34 C32 C26 122.0(5) . . ?
C34 C32 C33 115.6(6) . . ?
C33 C32 C26 122.1(6) . . ?
O13 N5 O11 121.0(6) . . ?
O12 N5 O13 120.3(5) . . ?
O12 N5 O11 118.7(5) . . ?
N2 C16 C15 123.3(6) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N2 C17 C18 122.9(6) . . ?
N2 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
N3 C28 C29 120.6(5) . . ?
N3 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C32 C33 H33 120.1 . . ?
C35 C33 C32 119.8(7) . . ?
C35 C33 H33 120.1 . . ?
N4 C35 C33 123.8(8) . . ?
N4 C35 H35 118.1 . . ?
C33 C35 H35 118.1 . . ?

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 C19 O15 51.9(9) 2_656 . . . ?
Dy1 O1 C19 C20 -128.2(5) 2_656 . . . ?
Dy1 O2 C8 O14 23.4(10) . . . . ?
Dy1 O2 C8 C1 -157.5(4) . . . . ?
Dy1 O5 C9 C3 -164.1(5) 2_556 . . . ?
Dy1 O5 C9 O4 13.1(6) 2_556 . . . ?
Dy1 O3 C27 O16 -21.8(11) . . . . ?
Dy1 O3 C27 C22 156.1(5) . . . . ?
Dy1 O4 C9 O5 -13.1(6) 2_556 . . . ?
Dy1 O4 C9 C3 164.0(5) 2_556 . . . ?
C22 C23 C24 N3 176.4(5) . . . . ?
C22 C23 C24 C25 -0.9(9) . . . . ?
C22 C21 C20 C25 1.2(9) . . . . ?
C22 C21 C20 C19 -175.4(5) . . . . ?
C4 C3 C2 C1 -2.8(8) . . . . ?
C4 C3 C9 Dy1 89.7(16) . . . 2_556 ?
C4 C3 C9 O5 175.0(5) . . . . ?
C4 C3 C9 O4 -2.2(8) . . . . ?
C3 C4 C5 N1 179.5(5) . . . . ?
C3 C4 C5 C7 0.3(9) . . . . ?
C23 C22 C21 C20 -2.1(9) . . . . ?
C23 C22 C27 O3 10.1(8) . . . . ?
C23 C22 C27 O16 -171.9(5) . . . . ?
C21 C22 C23 C24 1.9(8) . . . . ?
C21 C22 C27 O3 -166.3(5) . . . . ?
C21 C22 C27 O16 11.7(8) . . . . ?
C21 C20 C25 C24 -0.1(8) . . . . ?
C21 C20 C19 O1 -174.3(5) . . . . ?
C21 C20 C19 O15 5.7(8) . . . . ?
C1 C7 C5 N1 178.5(5) . . . . ?
C1 C7 C5 C4 -2.2(8) . . . . ?
C14 C15 C16 N2 0.6(10) . . . . ?
C14 C18 C17 N2 2.6(11) . . . . ?
C2 C3 C9 Dy1 -84.6(17) . . . 2_556 ?
C2 C3 C9 O5 0.7(8) . . . . ?
C2 C3 C9 O4 -176.5(5) . . . . ?
C2 C1 C7 C5 1.7(8) . . . . ?
C2 C1 C8 O2 174.1(5) . . . . ?
C2 C1 C8 O14 -6.7(8) . . . . ?
C7 C1 C2 C3 0.7(8) . . . . ?
C7 C1 C8 O2 -4.5(8) . . . . ?
C7 C1 C8 O14 174.7(5) . . . . ?
C9 C3 C2 C1 171.5(5) . . . . ?
C5 N1 C11 C10 177.8(5) . . . . ?
C5 N1 C12 C13 -179.2(6) . . . . ?
C5 C4 C3 C2 2.2(8) . . . . ?
C5 C4 C3 C9 -172.1(5) . . . . ?
C27 C22 C23 C24 -174.6(5) . . . . ?
C27 C22 C21 C20 174.3(5) . . . . ?
C20 C25 C24 N3 -177.3(5) . . . . ?
C20 C25 C24 C23 0.0(9) . . . . ?
C15 C14 C6 C10 -27.7(9) . . . . ?
C15 C14 C6 C13 150.7(6) . . . . ?
C15 C14 C18 C17 -2.2(9) . . . . ?
C11 N1 C5 C4 73.5(7) . . . . ?
C11 N1 C5 C7 -107.3(6) . . . . ?
C11 N1 C12 C13 -2.0(9) . . . . ?
C11 C10 C6 C14 178.4(5) . . . . ?
C11 C10 C6 C13 0.0(9) . . . . ?
C25 C20 C19 O1 9.0(8) . . . . ?
C25 C20 C19 O15 -171.0(5) . . . . ?
C6 C14 C15 C16 -179.3(6) . . . . ?
C6 C14 C18 C17 177.8(6) . . . . ?
C6 C10 C11 N1 0.5(9) . . . . ?
C6 C13 C12 N1 2.5(10) . . . . ?
N4 C36 C34 C32 -0.8(10) . . . . ?
C24 N3 C31 C30 -176.7(6) . . . . ?
C24 N3 C28 C29 177.0(6) . . . . ?
C36 N4 C35 C33 6.7(16) . . . . ?
C36 C34 C32 C26 -179.0(6) . . . . ?
C36 C34 C32 C33 6.5(10) . . . . ?
C19 C20 C25 C24 176.6(5) . . . . ?
C18 C14 C15 C16 0.7(9) . . . . ?
C18 C14 C6 C10 152.3(6) . . . . ?
C18 C14 C6 C13 -29.4(9) . . . . ?
C26 C29 C28 N3 0.0(10) . . . . ?
C26 C30 C31 N3 -0.6(10) . . . . ?
C26 C32 C33 C35 179.9(9) . . . . ?
C29 C26 C30 C31 0.8(10) . . . . ?
C29 C26 C32 C34 -179.7(6) . . . . ?
C29 C26 C32 C33 -5.6(11) . . . . ?
C30 C26 C29 C28 -0.5(9) . . . . ?
C30 C26 C32 C34 2.2(10) . . . . ?
C30 C26 C32 C33 176.4(8) . . . . ?
C8 C1 C2 C3 -177.8(5) . . . . ?
C8 C1 C7 C5 -179.7(5) . . . . ?
C31 N3 C24 C23 57.1(8) . . . . ?
C31 N3 C24 C25 -125.5(6) . . . . ?
C31 N3 C28 C29 0.4(9) . . . . ?
C12 N1 C5 C4 -109.2(6) . . . . ?
C12 N1 C5 C7 70.0(7) . . . . ?
C12 N1 C11 C10 0.5(9) . . . . ?
C12 C13 C6 C14 -179.9(6) . . . . ?
C12 C13 C6 C10 -1.5(9) . . . . ?
C34 C32 C33 C35 -5.6(14) . . . . ?
C32 C26 C29 C28 -178.7(6) . . . . ?
C32 C26 C30 C31 179.0(6) . . . . ?
C32 C33 C35 N4 -1.0(18) . . . . ?
C16 N2 C17 C18 -1.3(11) . . . . ?
C17 N2 C16 C15 -0.3(10) . . . . ?
C28 N3 C24 C23 -119.6(6) . . . . ?
C28 N3 C24 C25 57.8(8) . . . . ?
C28 N3 C31 C30 0.0(9) . . . . ?
C35 N4 C36 C34 -5.8(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_20220403a
_database_code_depnum_ccdc_archive 'CCDC 2391045'
loop_
_audit_author_name
_audit_author_address
'Zhenna Huang'
;BNU
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H25 Dy N5 O11, 5(H2 O)'
_chemical_formula_sum            'C39 H35 Dy N5 O16'
_chemical_formula_weight         992.22
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.4052(6)
_cell_length_b                   18.5380(8)
_cell_length_c                   29.5150(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7881.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.6590
_cell_measurement_theta_min      3.7840
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            36725
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.528
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  21.00   1.00    1.00    --  -11.04  77.00 120.00   47
  2  ω     -9.00  20.00   1.00    1.00    --  -11.04 -77.00 150.00   29
  3  ω    -83.00   5.00   1.00    1.00    --  -11.04 -57.00  30.00   88
  4  ω      0.00  25.00   1.00    1.00    --  -11.04  37.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6275
_reflns_number_total             9624
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         2.036
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9624
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.061
_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)+(0.0156P)²+6.0216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Free rotating group:
 O12(H12A,H12B), O8(H8A,H8B), O10(H10A,H10B), O9(H9A,H9B), O11(H11A,H11B)
3.b Rotating group:
 O6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C23(H23), C30(H30), C2(H2), C25(H25), C33(H33), C15(H15), C21(H21),
 C34(H34), C31(H31), C29(H29), C11(H11), C7(H7), C10(H10), C16(H16), C13(H13),
 C4(H4), C12(H12), C35(H35), C28(H28), C36(H36), C18(H18), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.45735(2) 0.59509(2) 0.61786(2) 0.00824(8) Uani 1 1 d . . . . .
O1 O 0.3702(2) 0.66000(17) 0.56848(11) 0.0136(8) Uani 1 1 d . . . . .
O3 O 0.0876(2) 0.85930(18) 0.41576(11) 0.0151(8) Uani 1 1 d . . . . .
O7 O 0.5412(2) 0.48615(17) 0.61929(11) 0.0126(8) Uani 1 1 d . . . . .
O5 O 0.8150(2) 0.61395(19) 0.84015(12) 0.0179(9) Uani 1 1 d . . . . .
O2 O 0.5102(3) 0.58475(19) 0.68970(12) 0.0186(8) Uani 1 1 d . . . . .
O4 O 0.8417(2) 0.50253(19) 0.86243(12) 0.0185(9) Uani 1 1 d . . . . .
O13 O 0.1763(2) 0.91983(18) 0.46533(12) 0.0167(8) Uani 1 1 d . . . . .
O14 O 0.3872(2) 0.77999(18) 0.56577(12) 0.0176(8) Uani 1 1 d . . . . .
O6 O 0.4683(3) 0.71497(18) 0.64966(12) 0.0228(9) Uani 1 1 d . . . . .
H6A H 0.4829 0.7456 0.6288 0.034 Uiso 1 1 d R U . . .
H6B H 0.5142 0.7169 0.6683 0.034 Uiso 1 1 d R U . . .
N1 N 0.4709(3) 0.5315(2) 0.54062(13) 0.0114(9) Uani 1 1 d . . . . .
O16 O 0.6261(3) 0.40095(19) 0.58522(11) 0.0195(8) Uani 1 1 d . . . . .
O15 O 0.5857(3) 0.6748(2) 0.72266(14) 0.0303(11) Uani 1 1 d . . . . .
O12 O 0.2526(3) 0.9792(2) 0.54822(13) 0.0266(10) Uani 1 1 d G . . . .
H12A H 0.2265 0.9584 0.5260 0.040 Uiso 1 1 d G U . . .
H12B H 0.2126 0.9775 0.5694 0.040 Uiso 1 1 d G U . . .
C9 C 0.7989(3) 0.5473(3) 0.83713(17) 0.0148(12) Uani 1 1 d . . . . .
C19 C 0.3479(3) 0.7228(3) 0.55558(16) 0.0117(11) Uani 1 1 d . . . . .
C39 C 0.4429(4) 0.5558(3) 0.50034(17) 0.0132(11) Uani 1 1 d . . . . .
H39 H 0.4037 0.5956 0.4995 0.016 Uiso 1 1 calc R U . . .
N4 N 0.1115(3) 0.5965(2) 0.46286(14) 0.0120(9) Uani 1 1 d . . . . .
O8 O 0.5696(4) 0.8619(2) 0.82807(14) 0.0511(15) Uani 1 1 d G . . . .
H8A H 0.5833 0.8299 0.8475 0.077 Uiso 1 1 d G U . . .
H8B H 0.5721 0.9034 0.8404 0.077 Uiso 1 1 d G U . . .
C37 C 0.5307(3) 0.4753(3) 0.53995(16) 0.0100(11) Uani 1 1 d . . . . .
C27 C 0.1424(4) 0.8635(3) 0.44968(17) 0.0136(11) Uani 1 1 d . U . . .
O10 O 0.5865(3) 0.8603(3) 0.64893(16) 0.0428(12) Uani 1 1 d G . . . .
H10A H 0.6414 0.8771 0.6480 0.064 Uiso 1 1 d G U . . .
H10B H 0.5821 0.8412 0.6750 0.064 Uiso 1 1 d G U . . .
N2 N 0.6696(3) 0.3578(2) 0.73698(15) 0.0189(11) Uani 1 1 d . . . . .
O9 O 0.6088(4) 0.8208(2) 0.73968(15) 0.0481(14) Uani 1 1 d G . . . .
H9A H 0.6006 0.7754 0.7382 0.072 Uiso 1 1 d G U . . .
H9B H 0.5868 0.8327 0.7653 0.072 Uiso 1 1 d G U . . .
C8 C 0.5704(4) 0.6093(3) 0.71714(17) 0.0174(12) Uani 1 1 d . . . . .
C38 C 0.5688(4) 0.4505(3) 0.58517(17) 0.0138(12) Uani 1 1 d . . . . .
C22 C 0.1687(3) 0.7923(3) 0.47093(17) 0.0130(11) Uani 1 1 d . . . . .
C20 C 0.2672(3) 0.7247(3) 0.52258(16) 0.0118(11) Uani 1 1 d . . . . .
C23 C 0.1261(3) 0.7283(3) 0.45680(16) 0.0121(11) Uani 1 1 d . . . . .
H23 H 0.0802 0.7287 0.4346 0.015 Uiso 1 1 calc R U . . .
C30 C -0.0213(3) 0.5270(3) 0.44304(16) 0.0114(11) Uani 1 1 d . . . . .
H30 H -0.0849 0.5243 0.4380 0.014 Uiso 1 1 calc R U . . .
C32 C -0.0046(4) 0.3953(3) 0.42322(17) 0.0137(11) Uani 1 1 d . . . . .
C2 C 0.6815(4) 0.5739(3) 0.77828(17) 0.0156(12) Uani 1 1 d . . . . .
H2 H 0.6856 0.6222 0.7866 0.019 Uiso 1 1 calc R U . . .
C25 C 0.2229(3) 0.6617(3) 0.50952(17) 0.0117(11) Uani 1 1 d . . . . .
H25 H 0.2393 0.6180 0.5227 0.014 Uiso 1 1 calc R U . . .
C3 C 0.7341(4) 0.5226(3) 0.80151(16) 0.0127(11) Uani 1 1 d . . . . .
C33 C 0.0402(4) 0.3309(3) 0.43403(19) 0.0208(13) Uani 1 1 d . . . . .
H33 H 0.0927 0.3314 0.4524 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7364(4) 0.1195(3) 0.65726(17) 0.0166(12) Uani 1 1 d . . . . .
H15 H 0.7747 0.1526 0.6427 0.020 Uiso 1 1 calc R U . . .
N3 N 0.6824(4) -0.0025(2) 0.66332(16) 0.0258(12) Uani 1 1 d . . . . .
C21 C 0.2384(3) 0.7898(3) 0.50360(17) 0.0136(11) Uani 1 1 d . . . . .
H21 H 0.2663 0.8325 0.5130 0.016 Uiso 1 1 calc R U . . .
C26 C 0.0347(4) 0.4652(3) 0.43785(17) 0.0157(12) Uani 1 1 d . . . . .
C34 C -0.0843(4) 0.3899(3) 0.39700(18) 0.0188(13) Uani 1 1 d . . . . .
H34 H -0.1175 0.4310 0.3890 0.023 Uiso 1 1 calc R U . . .
C31 C 0.0189(3) 0.5914(3) 0.45571(17) 0.0128(11) Uani 1 1 d . . . . .
H31 H -0.0182 0.6320 0.4594 0.015 Uiso 1 1 calc R U . . .
O11 O 0.3903(4) 0.8831(3) 0.63915(18) 0.0506(14) Uani 1 1 d G U . . .
H11A H 0.4485 0.8866 0.6434 0.076 Uiso 1 1 d G U . . .
H11B H 0.3788 0.8456 0.6236 0.076 Uiso 1 1 d G U . . .
C29 C 0.1283(3) 0.4724(3) 0.44582(17) 0.0139(11) Uani 1 1 d . . . . .
H29 H 0.1666 0.4322 0.4433 0.017 Uiso 1 1 calc R U . . .
N5 N -0.0686(3) 0.2613(2) 0.39177(16) 0.0255(12) Uani 1 1 d . . . . .
C24 C 0.1544(3) 0.6641(3) 0.47686(17) 0.0136(12) Uani 1 1 d . . . . .
C11 C 0.6784(4) 0.3435(3) 0.69207(19) 0.0224(13) Uani 1 1 d . . . . .
H11 H 0.6825 0.3814 0.6715 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6182(4) 0.4822(3) 0.72970(17) 0.0148(12) Uani 1 1 d . . . . .
H7 H 0.5798 0.4685 0.7059 0.018 Uiso 1 1 calc R U . . .
C10 C 0.6812(4) 0.2746(3) 0.67694(19) 0.0232(13) Uani 1 1 d . . . . .
H10 H 0.6893 0.2655 0.6462 0.028 Uiso 1 1 calc R U . . .
C16 C 0.7390(4) 0.0474(3) 0.64563(18) 0.0214(13) Uani 1 1 d . . . . .
H16 H 0.7825 0.0326 0.6243 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6757(4) 0.1420(3) 0.69114(18) 0.0178(12) Uani 1 1 d . . . . .
C13 C 0.6604(4) 0.2334(3) 0.75282(19) 0.0216(13) Uani 1 1 d . . . . .
H13 H 0.6533 0.1962 0.7737 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7283(4) 0.4506(3) 0.78835(18) 0.0193(13) Uani 1 1 d . . . . .
H4 H 0.7624 0.4154 0.8034 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6239(4) 0.5542(3) 0.74333(17) 0.0161(12) Uani 1 1 d . . . . .
C12 C 0.6594(4) 0.3038(3) 0.76720(19) 0.0239(14) Uani 1 1 d . . . . .
H12 H 0.6516 0.3143 0.7978 0.029 Uiso 1 1 calc R U . . .
C35 C 0.0062(4) 0.2661(3) 0.4173(2) 0.0280(15) Uani 1 1 d . . . . .
H35 H 0.0378 0.2239 0.4245 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1660(4) 0.5374(3) 0.45737(17) 0.0164(12) Uani 1 1 d . . . . .
H28 H 0.2298 0.5413 0.4615 0.020 Uiso 1 1 calc R U . . .
C6 C 0.6720(4) 0.2175(3) 0.70688(19) 0.0220(13) Uani 1 1 d . . . . .
C5 C 0.6711(4) 0.4320(3) 0.75256(18) 0.0172(12) Uani 1 1 d . . . . .
C36 C -0.1141(4) 0.3220(3) 0.38279(19) 0.0233(13) Uani 1 1 d . . . . .
H36 H -0.1687 0.3190 0.3661 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6202(4) 0.0896(3) 0.7110(2) 0.0281(15) Uani 1 1 d . . . . .
H18 H 0.5797 0.1019 0.7343 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6254(5) 0.0189(3) 0.6960(2) 0.0330(16) Uani 1 1 d . . . . .
H17 H 0.5870 -0.0152 0.7094 0.040 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 2.269(3) . ?
Dy1 O3 2.285(3) 4_566 ?
Dy1 O7 2.354(3) . ?
Dy1 O5 2.422(3) 6_557 ?
Dy1 O2 2.261(3) . ?
Dy1 O4 2.461(3) 6_557 ?
Dy1 O6 2.418(3) . ?
Dy1 N1 2.574(4) . ?
Dy1 C9 2.786(5) 6_557 ?
O1 C19 1.266(6) . ?
O3 Dy1 2.285(3) 4_466 ?
O3 C27 1.278(6) . ?
O7 C38 1.269(6) . ?
O5 Dy1 2.422(3) 6_657 ?
O5 C9 1.261(6) . ?
O2 C8 1.270(6) . ?
O4 Dy1 2.461(3) 6_657 ?
O4 C9 1.275(6) . ?
O13 C27 1.242(6) . ?
O14 C19 1.239(6) . ?
O6 H6A 0.8624 . ?
O6 H6B 0.8609 . ?
N1 C39 1.333(6) . ?
N1 C37 1.352(6) . ?
O16 C38 1.234(6) . ?
O15 C8 1.246(6) . ?
O12 H12A 0.8491 . ?
O12 H12B 0.8512 . ?
C9 Dy1 2.786(5) 6_657 ?
C9 C3 1.479(7) . ?
C19 C20 1.517(7) . ?
C39 H39 0.9300 . ?
C39 C37 1.375(7) 5_666 ?
N4 C31 1.354(6) . ?
N4 C24 1.456(6) . ?
N4 C28 1.357(6) . ?
O8 H8A 0.8489 . ?
O8 H8B 0.8501 . ?
C37 C39 1.375(7) 5_666 ?
C37 C38 1.515(7) . ?
C27 C22 1.511(7) . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8497 . ?
N2 C11 1.358(7) . ?
N2 C12 1.349(7) . ?
N2 C5 1.450(7) . ?
O9 H9A 0.8503 . ?
O9 H9B 0.8486 . ?
C8 C1 1.494(7) . ?
C22 C23 1.399(7) . ?
C22 C21 1.393(7) . ?
C20 C25 1.385(7) . ?
C20 C21 1.394(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(7) . ?
C30 H30 0.9300 . ?
C30 C26 1.408(7) . ?
C30 C31 1.378(7) . ?
C32 C33 1.394(7) . ?
C32 C26 1.479(7) . ?
C32 C34 1.389(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(7) . ?
C2 C1 1.374(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.381(7) . ?
C3 C4 1.393(7) . ?
C33 H33 0.9300 . ?
C33 C35 1.389(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(7) . ?
C15 C14 1.393(7) . ?
N3 C16 1.339(7) . ?
N3 C17 1.327(7) . ?
C21 H21 0.9300 . ?
C26 C29 1.376(7) . ?
C34 H34 0.9300 . ?
C34 C36 1.394(7) . ?
C31 H31 0.9300 . ?
O11 H11A 0.8497 . ?
O11 H11B 0.8492 . ?
C29 H29 0.9300 . ?
C29 C28 1.365(7) . ?
N5 C35 1.318(7) . ?
N5 C36 1.329(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.355(7) . ?
C7 H7 0.9300 . ?
C7 C1 1.396(7) . ?
C7 C5 1.380(7) . ?
C10 H10 0.9300 . ?
C10 C6 1.384(7) . ?
C16 H16 0.9300 . ?
C14 C6 1.476(7) . ?
C14 C18 1.388(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(7) . ?
C13 C6 1.398(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C12 H12 0.9300 . ?
C35 H35 0.9300 . ?
C28 H28 0.9300 . ?
C36 H36 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.386(8) . ?
C17 H17 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 O3 88.80(12) . 4_566 ?
O1 Dy1 O7 138.64(11) . . ?
O1 Dy1 O5 77.51(12) . 6_557 ?
O1 Dy1 O4 98.47(12) . 6_557 ?
O1 Dy1 O6 78.34(12) . . ?
O1 Dy1 N1 73.49(12) . . ?
O1 Dy1 C9 91.26(14) . 6_557 ?
O3 Dy1 O7 84.48(12) 4_566 . ?
O3 Dy1 O5 149.80(12) 4_566 6_557 ?
O3 Dy1 O4 156.42(12) 4_566 6_557 ?
O3 Dy1 O6 76.97(12) 4_566 . ?
O3 Dy1 N1 73.91(12) 4_566 . ?
O3 Dy1 C9 176.15(14) 4_566 6_557 ?
O7 Dy1 O5 123.33(12) . 6_557 ?
O7 Dy1 O4 75.22(12) . 6_557 ?
O7 Dy1 O6 138.44(13) . . ?
O7 Dy1 N1 65.42(12) . . ?
O7 Dy1 C9 97.98(14) . 6_557 ?
O5 Dy1 O4 53.59(12) 6_557 6_557 ?
O5 Dy1 N1 125.70(13) 6_557 . ?
O5 Dy1 C9 26.88(13) 6_557 6_557 ?
O2 Dy1 O1 146.48(12) . . ?
O2 Dy1 O3 99.31(13) . 4_566 ?
O2 Dy1 O7 74.79(12) . . ?
O2 Dy1 O5 79.50(13) . 6_557 ?
O2 Dy1 O4 86.98(13) . 6_557 ?
O2 Dy1 O6 72.05(13) . . ?
O2 Dy1 N1 140.02(13) . . ?
O2 Dy1 C9 78.58(14) . 6_557 ?
O4 Dy1 N1 86.63(12) 6_557 . ?
O4 Dy1 C9 27.23(13) 6_557 6_557 ?
O6 Dy1 O5 73.98(12) . 6_557 ?
O6 Dy1 O4 126.40(12) . 6_557 ?
O6 Dy1 N1 139.46(12) . . ?
O6 Dy1 C9 99.27(14) . 6_557 ?
N1 Dy1 C9 109.79(14) . 6_557 ?
C19 O1 Dy1 145.2(3) . . ?
C27 O3 Dy1 145.6(3) . 4_466 ?
C38 O7 Dy1 126.5(3) . . ?
C9 O5 Dy1 92.9(3) . 6_657 ?
C8 O2 Dy1 142.9(3) . . ?
C9 O4 Dy1 90.7(3) . 6_657 ?
Dy1 O6 H6A 110.1 . . ?
Dy1 O6 H6B 109.7 . . ?
H6A O6 H6B 104.0 . . ?
C39 N1 Dy1 127.8(3) . . ?
C39 N1 C37 116.1(4) . . ?
C37 N1 Dy1 114.5(3) . . ?
H12A O12 H12B 104.6 . . ?
O5 C9 Dy1 60.3(3) . 6_657 ?
O5 C9 O4 120.5(5) . . ?
O5 C9 C3 118.0(5) . . ?
O4 C9 Dy1 62.1(3) . 6_657 ?
O4 C9 C3 121.4(5) . . ?
C3 C9 Dy1 162.8(4) . 6_657 ?
O1 C19 C20 114.1(4) . . ?
O14 C19 O1 126.7(5) . . ?
O14 C19 C20 119.1(4) . . ?
N1 C39 H39 118.4 . . ?
N1 C39 C37 123.1(5) . 5_666 ?
C37 C39 H39 118.4 5_666 . ?
C31 N4 C24 121.4(4) . . ?
C31 N4 C28 119.6(4) . . ?
C28 N4 C24 118.9(4) . . ?
H8A O8 H8B 109.5 . . ?
N1 C37 C39 120.8(4) . 5_666 ?
N1 C37 C38 116.9(4) . . ?
C39 C37 C38 122.3(4) 5_666 . ?
O3 C27 C22 115.2(4) . . ?
O13 C27 O3 125.9(5) . . ?
O13 C27 C22 118.8(5) . . ?
H10A O10 H10B 104.5 . . ?
C11 N2 C5 119.5(4) . . ?
C12 N2 C11 120.8(5) . . ?
C12 N2 C5 119.7(5) . . ?
H9A O9 H9B 104.6 . . ?
O2 C8 C1 116.0(5) . . ?
O15 C8 O2 123.6(5) . . ?
O15 C8 C1 120.4(5) . . ?
O7 C38 C37 115.3(4) . . ?
O16 C38 O7 126.6(5) . . ?
O16 C38 C37 118.0(5) . . ?
C23 C22 C27 120.5(5) . . ?
C21 C22 C27 119.8(5) . . ?
C21 C22 C23 119.7(5) . . ?
C25 C20 C19 120.8(4) . . ?
C25 C20 C21 118.7(5) . . ?
C21 C20 C19 120.4(5) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.1(5) . . ?
C24 C23 H23 121.0 . . ?
C26 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C26 119.6(5) . . ?
C33 C32 C26 120.4(5) . . ?
C34 C32 C33 116.7(5) . . ?
C34 C32 C26 122.8(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(5) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C2 C3 C9 118.8(5) . . ?
C4 C3 C9 122.2(5) . . ?
C4 C3 C2 118.9(5) . . ?
C32 C33 H33 120.1 . . ?
C35 C33 C32 119.7(5) . . ?
C35 C33 H33 120.1 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.1(5) . . ?
C14 C15 H15 120.5 . . ?
C17 N3 C16 116.9(5) . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C30 C26 C32 121.7(5) . . ?
C29 C26 C30 117.6(5) . . ?
C29 C26 C32 120.6(5) . . ?
C32 C34 H34 120.4 . . ?
C32 C34 C36 119.2(5) . . ?
C36 C34 H34 120.4 . . ?
N4 C31 C30 121.1(5) . . ?
N4 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
H11A O11 H11B 109.5 . . ?
C26 C29 H29 119.4 . . ?
C28 C29 C26 121.2(5) . . ?
C28 C29 H29 119.4 . . ?
C35 N5 C36 117.4(5) . . ?
C23 C24 N4 119.4(5) . . ?
C25 C24 N4 118.3(4) . . ?
C25 C24 C23 122.3(5) . . ?
N2 C11 H11 119.7 . . ?
C10 C11 N2 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C1 C7 H7 120.9 . . ?
C5 C7 H7 120.9 . . ?
C5 C7 C1 118.2(5) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C6 120.5(5) . . ?
C6 C10 H10 119.8 . . ?
C15 C16 H16 118.1 . . ?
N3 C16 C15 123.8(5) . . ?
N3 C16 H16 118.1 . . ?
C15 C14 C6 122.2(5) . . ?
C18 C14 C15 117.0(5) . . ?
C18 C14 C6 120.7(5) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C6 120.1(5) . . ?
C6 C13 H13 120.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C2 C1 C8 121.3(5) . . ?
C2 C1 C7 120.3(5) . . ?
C7 C1 C8 118.3(5) . . ?
N2 C12 C13 120.0(5) . . ?
N2 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C33 C35 H35 118.3 . . ?
N5 C35 C33 123.4(5) . . ?
N5 C35 H35 118.3 . . ?
N4 C28 C29 120.9(5) . . ?
N4 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C10 C6 C14 121.3(5) . . ?
C10 C6 C13 118.0(5) . . ?
C13 C6 C14 120.6(5) . . ?
C7 C5 N2 118.5(5) . . ?
C7 C5 C4 122.3(5) . . ?
C4 C5 N2 119.2(5) . . ?
C34 C36 H36 118.2 . . ?
N5 C36 C34 123.6(5) . . ?
N5 C36 H36 118.2 . . ?
C14 C18 H18 120.1 . . ?
C17 C18 C14 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
N3 C17 C18 123.3(6) . . ?
N3 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?

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
O6 H6B O15 0.86 2.06 2.839(5) 150.1 .
O12 H12A O13 0.85 2.06 2.899(5) 170.2 .
O10 H10B O9 0.85 1.98 2.795(6) 159.5 .
O9 H9A O15 0.85 1.93 2.773(6) 169.2 .
O9 H9B O8 0.85 1.95 2.776(6) 165.4 .
O11 H11A O10 0.85 2.05 2.872(7) 161.5 .
O11 H11B O14 0.85 2.10 2.889(6) 154.5 .

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 C19 O14 13.0(9) . . . . ?
Dy1 O1 C19 C20 -170.0(4) . . . . ?
Dy1 O3 C27 O13 -47.3(9) 4_466 . . . ?
Dy1 O3 C27 C22 134.5(5) 4_466 . . . ?
Dy1 O7 C38 O16 166.2(4) . . . . ?
Dy1 O7 C38 C37 -10.0(6) . . . . ?
Dy1 O5 C9 O4 15.7(5) 6_657 . . . ?
Dy1 O5 C9 C3 -160.4(4) 6_657 . . . ?
Dy1 O2 C8 O15 47.2(9) . . . . ?
Dy1 O2 C8 C1 -132.7(5) . . . . ?
Dy1 O4 C9 O5 -15.4(5) 6_657 . . . ?
Dy1 O4 C9 C3 160.5(4) 6_657 . . . ?
Dy1 N1 C39 C37 166.6(4) . . . 5_666 ?
Dy1 N1 C37 C39 -168.7(4) . . . 5_666 ?
Dy1 N1 C37 C38 9.4(5) . . . . ?
Dy1 C9 C3 C2 -90.4(13) 6_657 . . . ?
Dy1 C9 C3 C4 85.2(14) 6_657 . . . ?
O1 C19 C20 C25 1.2(7) . . . . ?
O1 C19 C20 C21 -176.5(4) . . . . ?
O3 C27 C22 C23 -7.0(7) . . . . ?
O3 C27 C22 C21 170.5(5) . . . . ?
O5 C9 C3 C2 -11.0(7) . . . . ?
O5 C9 C3 C4 164.6(5) . . . . ?
O2 C8 C1 C2 -171.1(5) . . . . ?
O2 C8 C1 C7 12.7(7) . . . . ?
O4 C9 C3 C2 173.0(5) . . . . ?
O4 C9 C3 C4 -11.4(8) . . . . ?
O13 C27 C22 C23 174.6(5) . . . . ?
O13 C27 C22 C21 -7.9(7) . . . . ?
O14 C19 C20 C25 178.5(5) . . . . ?
O14 C19 C20 C21 0.8(7) . . . . ?
N1 C37 C38 O7 -0.9(7) . . . . ?
N1 C37 C38 O16 -177.5(5) . . . . ?
O15 C8 C1 C2 9.1(8) . . . . ?
O15 C8 C1 C7 -167.2(5) . . . . ?
C9 C3 C4 C5 -175.3(5) . . . . ?
C19 C20 C25 C24 -175.0(5) . . . . ?
C19 C20 C21 C22 175.5(5) . . . . ?
C39 N1 C37 C39 -2.5(8) . . . 5_666 ?
C39 N1 C37 C38 175.6(4) . . . . ?
C39 C37 C38 O7 177.1(5) 5_666 . . . ?
C39 C37 C38 O16 0.6(7) 5_666 . . . ?
C37 N1 C39 C37 2.5(8) . . . 5_666 ?
C27 C22 C23 C24 178.7(4) . . . . ?
C27 C22 C21 C20 -177.3(4) . . . . ?
N2 C11 C10 C6 2.1(9) . . . . ?
C22 C23 C24 N4 -179.9(4) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C20 C25 C24 N4 177.9(4) . . . . ?
C20 C25 C24 C23 -1.3(8) . . . . ?
C23 C22 C21 C20 0.3(7) . . . . ?
C30 C26 C29 C28 -1.4(8) . . . . ?
C32 C33 C35 N5 -1.2(9) . . . . ?
C32 C26 C29 C28 177.0(5) . . . . ?
C32 C34 C36 N5 -2.1(9) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C25 C20 C21 C22 -2.2(7) . . . . ?
C3 C2 C1 C8 -177.5(5) . . . . ?
C3 C2 C1 C7 -1.3(8) . . . . ?
C3 C4 C5 N2 176.1(5) . . . . ?
C3 C4 C5 C7 -1.0(8) . . . . ?
C33 C32 C26 C30 -155.9(5) . . . . ?
C33 C32 C26 C29 25.7(8) . . . . ?
C33 C32 C34 C36 -0.7(8) . . . . ?
C15 C14 C6 C10 38.4(8) . . . . ?
C15 C14 C6 C13 -140.7(6) . . . . ?
C15 C14 C18 C17 -1.6(9) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C21 C20 C25 C24 2.7(7) . . . . ?
C26 C30 C31 N4 0.6(7) . . . . ?
C26 C32 C33 C35 -175.4(5) . . . . ?
C26 C32 C34 C36 176.8(5) . . . . ?
C26 C29 C28 N4 2.3(8) . . . . ?
C34 C32 C33 C35 2.2(8) . . . . ?
C34 C32 C26 C30 26.6(8) . . . . ?
C34 C32 C26 C29 -151.8(5) . . . . ?
C31 N4 C24 C23 -42.1(7) . . . . ?
C31 N4 C24 C25 138.7(5) . . . . ?
C31 N4 C28 C29 -1.6(7) . . . . ?
C31 C30 C26 C32 -178.4(5) . . . . ?
C31 C30 C26 C29 0.0(7) . . . . ?
C24 N4 C31 C30 -179.1(4) . . . . ?
C24 N4 C28 C29 177.7(5) . . . . ?
C11 N2 C12 C13 1.8(8) . . . . ?
C11 N2 C5 C7 46.2(7) . . . . ?
C11 N2 C5 C4 -131.0(6) . . . . ?
C11 C10 C6 C14 -179.4(5) . . . . ?
C11 C10 C6 C13 -0.3(9) . . . . ?
C16 C15 C14 C6 177.1(5) . . . . ?
C16 C15 C14 C18 -0.6(8) . . . . ?
C16 N3 C17 C18 2.2(9) . . . . ?
C14 C15 C16 N3 3.9(8) . . . . ?
C14 C18 C17 N3 0.9(10) . . . . ?
C1 C2 C3 C9 176.6(5) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C1 C7 C5 N2 -176.6(5) . . . . ?
C1 C7 C5 C4 0.5(8) . . . . ?
C12 N2 C11 C10 -2.9(8) . . . . ?
C12 N2 C5 C7 -133.7(6) . . . . ?
C12 N2 C5 C4 49.1(7) . . . . ?
C12 C13 C6 C10 -0.8(9) . . . . ?
C12 C13 C6 C14 178.4(5) . . . . ?
C35 N5 C36 C34 3.2(9) . . . . ?
C28 N4 C31 C30 0.2(7) . . . . ?
C28 N4 C24 C23 138.6(5) . . . . ?
C28 N4 C24 C25 -40.7(7) . . . . ?
C6 C14 C18 C17 -179.4(5) . . . . ?
C6 C13 C12 N2 0.0(9) . . . . ?
C5 N2 C11 C10 177.2(5) . . . . ?
C5 N2 C12 C13 -178.3(5) . . . . ?
C5 C7 C1 C8 177.0(5) . . . . ?
C5 C7 C1 C2 0.6(8) . . . . ?
C36 N5 C35 C33 -1.5(9) . . . . ?
C18 C14 C6 C10 -143.9(6) . . . . ?
C18 C14 C6 C13 36.9(8) . . . . ?
C17 N3 C16 C15 -4.6(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
