# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_wcy-3-020
_database_code_depnum_ccdc_archive 'CCDC 1897352'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H25 Dy N8 O13, C3 H7 N O'
_chemical_formula_sum            'C23 H32 Dy N9 O14'
_chemical_formula_weight         821.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.480(4)
_cell_length_b                   15.745(5)
_cell_length_c                   15.510(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.989(14)
_cell_angle_gamma                90
_cell_volume                     3178.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.290
_cell_measurement_theta_min      2.922
_shelx_estimated_absorpt_T_max   0.218
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.7874.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5168
_reflns_number_total             6482
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.128
_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)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C15(H15), C13(H13), C7(H7), C11(H11), C18(H18), C4(H4), C3(H3),
 C21(H21), C1(H1), C2(H2A)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_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 0.36682(2) 0.23893(2) 0.60909(2) 0.01401(7) Uani 1 1 d . . . . .
O1 O 0.37229(19) 0.08564(16) 0.6154(2) 0.0217(6) Uani 1 1 d . . . . .
O6 O 0.4752(2) 0.23161(16) 0.7689(2) 0.0239(6) Uani 1 1 d . . . . .
O11 O 0.2609(2) 0.32499(16) 0.4616(2) 0.0235(6) Uani 1 1 d . . . . .
O2 O 0.4751(2) 0.33952(15) 0.6057(2) 0.0193(6) Uani 1 1 d . . . . .
O3 O 0.5333(2) 0.49978(15) 0.6218(2) 0.0240(7) Uani 1 1 d . . . . .
O12 O 0.3249(2) 0.20568(17) 0.4427(2) 0.0251(6) Uani 1 1 d . . . . .
O9 O 0.1880(2) 0.18645(18) 0.5366(2) 0.0289(7) Uani 1 1 d . . . . .
O8 O 0.2636(2) 0.18510(17) 0.6917(2) 0.0263(7) Uani 1 1 d . . . . .
O13 O 0.2341(3) 0.2851(2) 0.3184(2) 0.0441(9) Uani 1 1 d . . . . .
O4 O 0.8891(2) 0.4860(2) 0.6401(3) 0.0434(9) Uani 1 1 d . . . . .
O10 O 0.1165(2) 0.1205(2) 0.6153(3) 0.0532(11) Uani 1 1 d . . . . .
O7 O 0.3043(2) 0.36092(15) 0.6556(2) 0.0208(6) Uani 1 1 d . . . . .
N8 N 0.2715(3) 0.2720(2) 0.4048(3) 0.0233(8) Uani 1 1 d . . . . .
N3 N 0.5259(2) 0.16793(17) 0.6078(2) 0.0159(7) Uani 1 1 d . . . . .
N5 N 0.4980(2) 0.1866(2) 0.9153(2) 0.0193(7) Uani 1 1 d . . . . .
N2 N 0.5251(2) 0.07894(17) 0.6103(2) 0.0178(7) Uani 1 1 d . . . . .
H2 H 0.575247 0.048687 0.608274 0.021 Uiso 1 1 calc R . . . .
O5 O 0.9107(2) 0.35292(19) 0.6185(3) 0.0370(8) Uani 1 1 d . . . . .
N4 N 0.8586(3) 0.4113(2) 0.6271(3) 0.0257(8) Uani 1 1 d . . . . .
N6 N 0.2683(3) 0.50160(19) 0.6512(3) 0.0224(8) Uani 1 1 d . . . . .
N7 N 0.1870(3) 0.1630(2) 0.6148(3) 0.0285(9) Uani 1 1 d . . . . .
C15 C 0.5133(3) 0.1815(2) 0.8388(3) 0.0207(9) Uani 1 1 d . . . . .
H15 H 0.555981 0.137057 0.835531 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4449(3) 0.0422(2) 0.6159(3) 0.0175(8) Uani 1 1 d . . . . .
C13 C 0.7278(3) 0.3090(2) 0.6140(3) 0.0185(8) Uani 1 1 d . . . . .
H13 H 0.771603 0.265148 0.611549 0.022 Uiso 1 1 calc R . . . .
N1 N 0.4358(3) -0.2292(2) 0.6489(3) 0.0329(9) Uani 1 1 d . . . . .
C12 C 0.7586(3) 0.3925(2) 0.6219(3) 0.0198(9) Uani 1 1 d . . . . .
C16 C 0.5506(3) 0.1302(3) 0.9970(3) 0.0277(10) Uani 1 1 d . . . . .
H16A H 0.591255 0.088579 0.981322 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.499751 0.100499 1.011735 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.596126 0.163594 1.052816 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.6074(3) 0.1992(2) 0.6069(3) 0.0175(8) Uani 1 1 d . . . . .
H7 H 0.656110 0.160092 0.604403 0.021 Uiso 1 1 calc R . . . .
C11 C 0.6959(3) 0.4600(2) 0.6252(3) 0.0194(9) Uani 1 1 d . . . . .
H11 H 0.718973 0.517121 0.631117 0.023 Uiso 1 1 calc R . . . .
C10 C 0.6015(3) 0.4411(2) 0.6195(3) 0.0179(8) Uani 1 1 d . . . . .
C5 C 0.4446(3) -0.0527(2) 0.6246(3) 0.0202(9) Uani 1 1 d . . . . .
C8 C 0.6320(3) 0.2891(2) 0.6095(3) 0.0161(8) Uani 1 1 d . . . . .
C17 C 0.4352(3) 0.2547(2) 0.9262(3) 0.0273(10) Uani 1 1 d . . . . .
H17A H 0.480013 0.299391 0.967282 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.392773 0.231799 0.955639 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.390718 0.278377 0.863106 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.3134(3) 0.4357(2) 0.6340(3) 0.0200(9) Uani 1 1 d . . . . .
H18 H 0.356127 0.445827 0.602881 0.024 Uiso 1 1 calc R . . . .
C4 C 0.3580(3) -0.0907(2) 0.6233(4) 0.0323(12) Uani 1 1 d . . . . .
H4 H 0.299485 -0.057591 0.613912 0.039 Uiso 1 1 calc R . . . .
C19 C 0.2866(4) 0.5879(2) 0.6276(3) 0.0353(12) Uani 1 1 d . . . . .
H19A H 0.320253 0.621198 0.686722 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.220942 0.614493 0.585643 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.330928 0.586013 0.594703 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.3577(4) -0.1778(3) 0.6358(4) 0.0448(15) Uani 1 1 d . . . . .
H3 H 0.297573 -0.202647 0.634972 0.054 Uiso 1 1 calc R . . . .
O14 O 0.2084(2) 0.47899(17) 0.1127(2) 0.0345(8) Uani 1 1 d . . . . .
N9 N 0.3700(3) 0.4998(2) 0.1283(3) 0.0315(9) Uani 1 1 d . . . . .
C21 C 0.2842(3) 0.5243(2) 0.1311(3) 0.0268(10) Uani 1 1 d . . . . .
H21 H 0.280594 0.581552 0.148761 0.032 Uiso 1 1 calc R . . . .
C22 C 0.4548(4) 0.5580(4) 0.1506(4) 0.0587(17) Uani 1 1 d . . . . .
H22A H 0.437444 0.613239 0.168728 0.088 Uiso 1 1 calc GR . . . .
H22B H 0.468036 0.564836 0.094221 0.088 Uiso 1 1 calc GR . . . .
H22C H 0.516340 0.535339 0.204018 0.088 Uiso 1 1 calc GR . . . .
C23 C 0.3842(4) 0.4135(4) 0.1046(5) 0.0624(19) Uani 1 1 d . . . . .
H23A H 0.436723 0.385645 0.161454 0.094 Uiso 1 1 calc GR . . . .
H23B H 0.406191 0.413947 0.053233 0.094 Uiso 1 1 calc GR . . . .
H23C H 0.319210 0.382461 0.083197 0.094 Uiso 1 1 calc GR . . . .
C1 C 0.5260(3) -0.1049(2) 0.6365(3) 0.0213(9) Uani 1 1 d . . . . .
H1 H 0.586492 -0.081995 0.636134 0.026 Uiso 1 1 calc R . . . .
C14 C 0.5660(3) 0.5870(2) 0.6319(3) 0.0286(10) Uani 1 1 d . . . . .
H14A H 0.579187 0.603151 0.577252 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.629061 0.593838 0.691491 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.512047 0.623484 0.633723 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.5653(3) 0.3538(2) 0.6111(3) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.5180(3) -0.1917(2) 0.6492(3) 0.0277(10) Uani 1 1 d . . . . .
H2A H 0.575293 -0.226494 0.658692 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2021(4) 0.4916(3) 0.6971(4) 0.0413(13) Uani 1 1 d . . . . .
H20A H 0.196053 0.431160 0.708920 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.133972 0.514484 0.655641 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.230896 0.522293 0.758282 0.062 Uiso 1 1 calc GR . . . .


_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 2.415(3) . ?
Dy1 O6 2.283(3) . ?
Dy1 O11 2.519(3) . ?
Dy1 O2 2.245(2) . ?
Dy1 O12 2.435(3) . ?
Dy1 O9 2.470(3) . ?
Dy1 O8 2.504(3) . ?
Dy1 O7 2.367(3) . ?
Dy1 N3 2.569(3) . ?
O1 C6 1.251(4) . ?
O6 C15 1.255(5) . ?
O11 N8 1.269(4) . ?
O2 C9 1.291(5) . ?
O3 C10 1.364(4) . ?
O3 C14 1.439(4) . ?
O12 N8 1.280(4) . ?
O9 N7 1.274(4) . ?
O8 N7 1.271(5) . ?
O13 N8 1.224(5) . ?
O4 N4 1.240(5) . ?
O10 N7 1.223(4) . ?
O7 C18 1.248(4) . ?
N3 N2 1.402(4) . ?
N3 C7 1.283(5) . ?
N5 C15 1.302(5) . ?
N5 C16 1.459(5) . ?
N5 C17 1.462(5) . ?
N2 H2 0.8800 . ?
N2 C6 1.334(5) . ?
O5 N4 1.233(5) . ?
N4 C12 1.446(5) . ?
N6 C18 1.313(5) . ?
N6 C19 1.462(5) . ?
N6 C20 1.432(5) . ?
C15 H15 0.9500 . ?
C6 C5 1.500(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(5) . ?
C13 C8 1.394(5) . ?
N1 C3 1.331(6) . ?
N1 C2 1.326(5) . ?
C12 C11 1.412(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.455(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.364(5) . ?
C10 C9 1.457(5) . ?
C5 C4 1.381(5) . ?
C5 C1 1.382(5) . ?
C8 C9 1.411(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.386(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3 0.9500 . ?
O14 C21 1.234(5) . ?
N9 C21 1.319(5) . ?
N9 C22 1.448(5) . ?
N9 C23 1.445(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.393(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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 O11 124.77(9) . . ?
O1 Dy1 O12 79.42(9) . . ?
O1 Dy1 O9 72.14(9) . . ?
O1 Dy1 O8 69.97(9) . . ?
O1 Dy1 N3 63.37(9) . . ?
O6 Dy1 O1 84.89(9) . . ?
O6 Dy1 O11 150.28(9) . . ?
O6 Dy1 O12 150.85(10) . . ?
O6 Dy1 O9 124.20(10) . . ?
O6 Dy1 O8 73.01(10) . . ?
O6 Dy1 O7 83.25(10) . . ?
O6 Dy1 N3 78.14(10) . . ?
O11 Dy1 N3 114.70(10) . . ?
O2 Dy1 O1 134.01(9) . . ?
O2 Dy1 O6 84.61(10) . . ?
O2 Dy1 O11 75.70(10) . . ?
O2 Dy1 O12 88.81(10) . . ?
O2 Dy1 O9 145.99(9) . . ?
O2 Dy1 O8 146.10(10) . . ?
O2 Dy1 O7 78.40(9) . . ?
O2 Dy1 N3 70.66(9) . . ?
O12 Dy1 O11 51.94(9) . . ?
O12 Dy1 O9 73.81(10) . . ?
O12 Dy1 O8 122.82(10) . . ?
O12 Dy1 N3 72.88(10) . . ?
O9 Dy1 O11 70.55(9) . . ?
O9 Dy1 O8 51.54(10) . . ?
O9 Dy1 N3 128.01(10) . . ?
O8 Dy1 O11 112.61(10) . . ?
O8 Dy1 N3 126.52(9) . . ?
O7 Dy1 O1 143.97(9) . . ?
O7 Dy1 O11 71.26(9) . . ?
O7 Dy1 O12 123.15(9) . . ?
O7 Dy1 O9 86.89(10) . . ?
O7 Dy1 O8 74.04(9) . . ?
O7 Dy1 N3 145.05(9) . . ?
C6 O1 Dy1 124.0(2) . . ?
C15 O6 Dy1 143.3(3) . . ?
N8 O11 Dy1 93.8(2) . . ?
C9 O2 Dy1 144.9(2) . . ?
C10 O3 C14 116.2(3) . . ?
N8 O12 Dy1 97.5(2) . . ?
N7 O9 Dy1 96.4(2) . . ?
N7 O8 Dy1 94.8(2) . . ?
C18 O7 Dy1 125.8(3) . . ?
O11 N8 O12 116.8(3) . . ?
O13 N8 O11 121.3(4) . . ?
O13 N8 O12 121.9(4) . . ?
N2 N3 Dy1 114.6(2) . . ?
C7 N3 Dy1 131.6(2) . . ?
C7 N3 N2 113.7(3) . . ?
C15 N5 C16 121.5(3) . . ?
C15 N5 C17 120.9(3) . . ?
C16 N5 C17 117.4(3) . . ?
N3 N2 H2 121.5 . . ?
C6 N2 N3 116.9(3) . . ?
C6 N2 H2 121.5 . . ?
O4 N4 C12 118.6(3) . . ?
O5 N4 O4 122.3(4) . . ?
O5 N4 C12 119.1(3) . . ?
C18 N6 C19 121.5(4) . . ?
C18 N6 C20 121.0(3) . . ?
C20 N6 C19 117.5(3) . . ?
O8 N7 O9 116.3(3) . . ?
O10 N7 O9 121.5(4) . . ?
O10 N7 O8 122.1(4) . . ?
O6 C15 N5 124.2(4) . . ?
O6 C15 H15 117.9 . . ?
N5 C15 H15 117.9 . . ?
O1 C6 N2 121.1(3) . . ?
O1 C6 C5 120.6(3) . . ?
N2 C6 C5 118.3(3) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C8 119.7(3) . . ?
C8 C13 H13 120.1 . . ?
C2 N1 C3 115.5(4) . . ?
C13 C12 N4 118.6(3) . . ?
C13 C12 C11 122.2(4) . . ?
C11 C12 N4 119.2(3) . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C7 H7 117.0 . . ?
N3 C7 C8 126.0(3) . . ?
C8 C7 H7 117.0 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
O3 C10 C11 124.6(3) . . ?
O3 C10 C9 113.9(3) . . ?
C11 C10 C9 121.5(3) . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 C1 117.3(4) . . ?
C1 C5 C6 124.6(4) . . ?
C13 C8 C7 116.5(3) . . ?
C13 C8 C9 120.7(3) . . ?
C9 C8 C7 122.8(3) . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 N6 124.8(4) . . ?
O7 C18 H18 117.6 . . ?
N6 C18 H18 117.6 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C3 C4 124.7(4) . . ?
N1 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C21 N9 C22 121.2(4) . . ?
C21 N9 C23 121.6(4) . . ?
C23 N9 C22 117.1(4) . . ?
O14 C21 N9 125.3(4) . . ?
O14 C21 H21 117.3 . . ?
N9 C21 H21 117.3 . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
N9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C1 H1 120.5 . . ?
C5 C1 C2 119.0(4) . . ?
C2 C1 H1 120.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C9 C10 118.9(3) . . ?
O2 C9 C8 123.6(3) . . ?
C8 C9 C10 117.5(3) . . ?
N1 C2 C1 124.4(4) . . ?
N1 C2 H2A 117.8 . . ?
C1 C2 H2A 117.8 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C6 N2 -1.9(5) . . . . ?
Dy1 O1 C6 C5 177.1(3) . . . . ?
Dy1 O6 C15 N5 -117.2(5) . . . . ?
Dy1 O11 N8 O12 0.0(3) . . . . ?
Dy1 O11 N8 O13 -178.3(3) . . . . ?
Dy1 O2 C9 C10 -169.7(3) . . . . ?
Dy1 O2 C9 C8 10.0(7) . . . . ?
Dy1 O12 N8 O11 0.0(3) . . . . ?
Dy1 O12 N8 O13 178.3(3) . . . . ?
Dy1 O9 N7 O8 9.5(3) . . . . ?
Dy1 O9 N7 O10 -169.6(4) . . . . ?
Dy1 O8 N7 O9 -9.3(3) . . . . ?
Dy1 O8 N7 O10 169.8(4) . . . . ?
Dy1 O7 C18 N6 171.8(3) . . . . ?
Dy1 N3 N2 C6 -1.9(4) . . . . ?
Dy1 N3 C7 C8 2.0(6) . . . . ?
O1 C6 C5 C4 5.6(6) . . . . ?
O1 C6 C5 C1 -172.4(4) . . . . ?
O3 C10 C9 O2 0.6(5) . . . . ?
O3 C10 C9 C8 -179.2(3) . . . . ?
O4 N4 C12 C13 -175.6(4) . . . . ?
O4 N4 C12 C11 4.3(6) . . . . ?
N3 N2 C6 O1 2.6(6) . . . . ?
N3 N2 C6 C5 -176.5(3) . . . . ?
N3 C7 C8 C13 176.2(4) . . . . ?
N3 C7 C8 C9 -1.6(6) . . . . ?
N2 N3 C7 C8 -176.5(3) . . . . ?
N2 C6 C5 C4 -175.3(4) . . . . ?
N2 C6 C5 C1 6.6(6) . . . . ?
O5 N4 C12 C13 4.3(6) . . . . ?
O5 N4 C12 C11 -175.7(4) . . . . ?
N4 C12 C11 C10 179.6(4) . . . . ?
C6 C5 C4 C3 -176.9(4) . . . . ?
C6 C5 C1 C2 176.3(4) . . . . ?
C13 C12 C11 C10 -0.5(6) . . . . ?
C13 C8 C9 O2 178.9(4) . . . . ?
C13 C8 C9 C10 -1.3(6) . . . . ?
C12 C13 C8 C7 -176.5(4) . . . . ?
C12 C13 C8 C9 1.3(6) . . . . ?
C12 C11 C10 O3 180.0(4) . . . . ?
C12 C11 C10 C9 0.5(6) . . . . ?
C16 N5 C15 O6 -175.4(4) . . . . ?
C7 N3 N2 C6 176.9(4) . . . . ?
C7 C8 C9 O2 -3.4(6) . . . . ?
C7 C8 C9 C10 176.4(3) . . . . ?
C11 C10 C9 O2 -179.8(4) . . . . ?
C11 C10 C9 C8 0.4(6) . . . . ?
C5 C4 C3 N1 -0.3(9) . . . . ?
C5 C1 C2 N1 1.3(7) . . . . ?
C8 C13 C12 N4 179.5(4) . . . . ?
C8 C13 C12 C11 -0.4(6) . . . . ?
C17 N5 C15 O6 -1.5(6) . . . . ?
C4 C5 C1 C2 -1.8(6) . . . . ?
C19 N6 C18 O7 177.1(4) . . . . ?
C3 N1 C2 C1 -0.3(7) . . . . ?
C22 N9 C21 O14 179.6(5) . . . . ?
C23 N9 C21 O14 -1.6(8) . . . . ?
C1 C5 C4 C3 1.3(7) . . . . ?
C14 O3 C10 C11 -0.6(6) . . . . ?
C14 O3 C10 C9 178.9(3) . . . . ?
C2 N1 C3 C4 -0.2(8) . . . . ?
C20 N6 C18 O7 -0.5(7) . . . . ?

_shelx_SHELXL_version_number     2018/3
_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_clw_gd_1
_database_code_depnum_ccdc_archive 'CCDC 1948085'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H81 Gd3 N24 O33'
_chemical_formula_sum            'C69 H81 Gd3 N24 O33'
_chemical_formula_weight         2246.32
_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'
Gd Gd -0.1653 3.9035 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'y-1/2, z, -x-1/2'

_cell_length_a                   28.897(4)
_cell_length_b                   28.897(4)
_cell_length_c                   28.897(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24130(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9418
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.345
_cell_measurement_theta_min      2.991
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8952
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            234187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.978
_diffrn_reflns_theta_max         24.978
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5593
_reflns_number_total             7075
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.064
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+293.8480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C10(H10), C7(H7), C12(H12), C21(H21), C14(H14), C5(H5), C3(H3),
 C18(H18)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C22(H22A,H22B,
 H22C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.11534(2) -0.02902(2) 0.11526(2) 0.02682(12) Uani 1 1 d . . . . .
O5 O 0.03733(15) -0.02626(15) 0.09401(16) 0.0298(10) Uani 1 1 d . . . . .
O9 O -0.10788(16) 0.12046(16) 0.09982(17) 0.0345(11) Uani 1 1 d . . . . .
O1 O 0.16487(17) 0.01630(16) 0.15672(16) 0.0337(11) Uani 1 1 d . . . . .
O2 O 0.24161(18) 0.0288(2) 0.20334(19) 0.0483(14) Uani 1 1 d . . . . .
N4 N -0.03489(19) 0.00011(19) 0.09853(19) 0.0304(12) Uani 1 1 d . . . . .
H4 H -0.044968 -0.025756 0.086019 0.037 Uiso 1 1 calc R . . . .
N5 N -0.06582(19) 0.03524(19) 0.11069(19) 0.0287(12) Uani 1 1 d . . . . .
O10 O 0.19041(19) -0.0619(2) 0.1025(2) 0.0491(14) Uani 1 1 d . . . . .
O11 O 0.0961(2) -0.04329(18) 0.19440(18) 0.0442(13) Uani 1 1 d . . . . .
O6 O -0.2714(2) -0.0072(3) 0.1583(3) 0.076(2) Uani 1 1 d . . . . .
O4 O 0.1337(3) 0.1757(3) 0.2982(3) 0.110(4) Uani 1 1 d . . . . .
N3 N 0.0239(2) 0.0453(2) 0.1282(2) 0.0326(13) Uani 1 1 d . . . . .
O8 O -0.18423(19) 0.1687(2) 0.0961(2) 0.0531(15) Uani 1 1 d . . . . .
N2 N 0.0705(2) 0.04204(19) 0.1420(2) 0.0322(13) Uani 1 1 d . . . . .
C10 C -0.1077(2) 0.0211(2) 0.1155(2) 0.0310(15) Uani 1 1 d . . . . .
H10 H -0.113092 -0.011345 0.115395 0.037 Uiso 1 1 calc R . . . .
C16 C -0.1449(2) 0.0988(3) 0.1103(2) 0.0331(15) Uani 1 1 d . . . . .
N8 N 0.1091(2) -0.0759(2) 0.2643(2) 0.0470(17) Uani 1 1 d . . . . .
O7 O -0.3072(2) 0.0567(3) 0.1457(3) 0.072(2) Uani 1 1 d . . . . .
C1 C 0.1647(2) 0.0488(2) 0.1869(2) 0.0321(15) Uani 1 1 d . . . . .
C7 C 0.0809(3) 0.0715(3) 0.1735(2) 0.0388(17) Uani 1 1 d . . . . .
H7 H 0.056965 0.092065 0.182721 0.047 Uiso 1 1 calc R . . . .
C9 C 0.0111(2) 0.0066(2) 0.1064(2) 0.0301(15) Uani 1 1 d . . . . .
O3 O 0.2075(3) 0.1640(2) 0.3065(3) 0.086(3) Uani 1 1 d . . . . .
C11 C -0.1471(2) 0.0514(3) 0.1212(2) 0.0348(16) Uani 1 1 d . . . . .
C6 C 0.1251(3) 0.0769(2) 0.1968(3) 0.0406(18) Uani 1 1 d . . . . .
C15 C -0.1892(3) 0.1233(3) 0.1100(2) 0.0360(16) Uani 1 1 d . . . . .
C2 C 0.2053(3) 0.0576(3) 0.2139(3) 0.0408(18) Uani 1 1 d . . . . .
C12 C -0.1889(2) 0.0303(3) 0.1335(2) 0.0374(17) Uani 1 1 d . . . . .
H12 H -0.189679 -0.001579 0.141557 0.045 Uiso 1 1 calc R . . . .
C21 C 0.0975(3) -0.0775(3) 0.2204(3) 0.0412(18) Uani 1 1 d . . . . .
H21 H 0.089695 -0.106749 0.207655 0.049 Uiso 1 1 calc R . . . .
N1 N 0.1696(3) 0.1550(3) 0.2883(3) 0.077(3) Uani 1 1 d . . . . .
C14 C -0.2293(2) 0.1026(3) 0.1219(3) 0.0439(19) Uani 1 1 d . . . . .
H14 H -0.257479 0.119591 0.121958 0.053 Uiso 1 1 calc R . . . .
C5 C 0.1270(3) 0.1114(3) 0.2318(4) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.100535 0.129422 0.239127 0.076 Uiso 1 1 calc R . . . .
N6 N -0.2716(2) 0.0337(3) 0.1458(3) 0.058(2) Uani 1 1 d . . . . .
N7 N 0.2650(3) -0.0768(3) 0.1153(3) 0.081(3) Uani 1 1 d . . . . .
C4 C 0.1683(3) 0.1181(3) 0.2548(3) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.2076(3) 0.0921(3) 0.2465(3) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.235410 0.097841 0.262961 0.057 Uiso 1 1 calc R . . . .
C13 C -0.2289(3) 0.0561(3) 0.1339(3) 0.0448(19) Uani 1 1 d . . . . .
C17 C -0.2269(3) 0.1948(3) 0.0906(4) 0.067(3) Uani 1 1 d . . . . .
H17A H -0.247329 0.178557 0.068879 0.101 Uiso 1 1 calc GR . . . .
H17B H -0.219808 0.225638 0.078524 0.101 Uiso 1 1 calc GR . . . .
H17C H -0.242399 0.197645 0.120632 0.101 Uiso 1 1 calc GR . . . .
C23 C 0.1118(4) -0.1173(4) 0.2927(3) 0.068(3) Uani 1 1 d . . . . .
H23A H 0.102378 -0.144248 0.274333 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.091211 -0.114074 0.319410 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.143700 -0.121611 0.303437 0.103 Uiso 1 1 calc GR . . . .
C18 C 0.2274(3) -0.0539(4) 0.1223(4) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.228164 -0.029303 0.144039 0.088 Uiso 1 1 calc R . . . .
C8 C 0.2821(3) 0.0318(4) 0.2307(4) 0.067(3) Uani 1 1 d . . . . .
H8A H 0.306396 0.012383 0.217141 0.101 Uiso 1 1 calc GR . . . .
H8B H 0.275310 0.020954 0.262166 0.101 Uiso 1 1 calc GR . . . .
H8C H 0.292664 0.063964 0.231901 0.101 Uiso 1 1 calc GR . . . .
C22 C 0.1225(4) -0.0316(4) 0.2860(4) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.155797 -0.031889 0.292580 0.120 Uiso 1 1 calc GR . . . .
H22B H 0.105327 -0.027625 0.314977 0.120 Uiso 1 1 calc GR . . . .
H22C H 0.115337 -0.006062 0.264959 0.120 Uiso 1 1 calc GR . . . .
C19 C 0.3081(5) -0.0659(7) 0.1379(7) 0.164(10) Uani 1 1 d . . . . .
H19A H 0.304063 -0.038494 0.157401 0.246 Uiso 1 1 calc GR . . . .
H19B H 0.331887 -0.059692 0.114465 0.246 Uiso 1 1 calc GR . . . .
H19C H 0.317779 -0.092148 0.157063 0.246 Uiso 1 1 calc GR . . . .
C20 C 0.2667(6) -0.1121(6) 0.0825(6) 0.153(9) Uani 1 1 d . . . . .
H20A H 0.235492 -0.118002 0.070598 0.230 Uiso 1 1 calc GR . . . .
H20B H 0.278897 -0.140267 0.096815 0.230 Uiso 1 1 calc GR . . . .
H20C H 0.286932 -0.102734 0.056894 0.230 Uiso 1 1 calc GR . . . .


_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
Gd01 O5 2.338(4) . ?
Gd01 O9 2.327(5) 5 ?
Gd01 O1 2.280(4) . ?
Gd01 N5 2.549(5) 5 ?
Gd01 O10 2.397(5) . ?
Gd01 O11 2.389(5) . ?
Gd01 N3 2.562(6) 5 ?
Gd01 N2 2.549(6) . ?
O5 C9 1.267(8) . ?
O9 C16 1.277(8) . ?
O1 C1 1.282(8) . ?
O2 C2 1.374(9) . ?
O2 C8 1.416(10) . ?
N4 H4 0.8800 . ?
N4 N5 1.397(8) . ?
N4 C9 1.360(8) . ?
N5 C10 1.285(9) . ?
O10 C18 1.233(11) . ?
O11 C21 1.242(9) . ?
O6 N6 1.236(10) . ?
O4 N1 1.232(11) . ?
N3 N2 1.408(8) . ?
N3 C9 1.334(9) . ?
O8 C15 1.377(9) . ?
O8 C17 1.455(10) . ?
N2 C7 1.282(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.446(10) . ?
C16 C11 1.406(10) . ?
C16 C15 1.462(10) . ?
N8 C21 1.312(10) . ?
N8 C23 1.454(10) . ?
N8 C22 1.476(12) . ?
O7 N6 1.224(10) . ?
C1 C6 1.431(10) . ?
C1 C2 1.431(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.453(10) . ?
O3 N1 1.242(10) . ?
C11 C12 1.399(10) . ?
C6 C5 1.420(12) . ?
C15 C14 1.351(11) . ?
C2 C3 1.372(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(11) . ?
C21 H21 0.9500 . ?
N1 C4 1.442(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(10) . ?
N6 C13 1.435(10) . ?
N7 C18 1.288(12) . ?
N7 C19 1.442(14) . ?
N7 C20 1.393(15) . ?
C4 C3 1.382(12) . ?
C3 H3 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O5 Gd01 N5 74.04(16) . 5 ?
O5 Gd01 O10 147.76(17) . . ?
O5 Gd01 O11 91.91(18) . . ?
O5 Gd01 N3 84.94(17) . 5 ?
O5 Gd01 N2 63.99(16) . . ?
O9 Gd01 O5 82.23(16) 5 . ?
O9 Gd01 N5 68.89(17) 5 5 ?
O9 Gd01 O10 78.21(19) 5 . ?
O9 Gd01 O11 74.01(17) 5 . ?
O9 Gd01 N3 131.52(17) 5 5 ?
O9 Gd01 N2 132.17(18) 5 . ?
O1 Gd01 O5 136.36(16) . . ?
O1 Gd01 O9 130.49(17) . 5 ?
O1 Gd01 N5 138.54(18) . 5 ?
O1 Gd01 O10 74.96(18) . . ?
O1 Gd01 O11 75.05(18) . . ?
O1 Gd01 N3 88.93(17) . 5 ?
O1 Gd01 N2 72.38(17) . . ?
N5 Gd01 N3 62.62(17) 5 5 ?
N5 Gd01 N2 125.77(17) 5 . ?
O10 Gd01 N5 75.10(17) . 5 ?
O10 Gd01 N3 89.1(2) . 5 ?
O10 Gd01 N2 145.77(18) . . ?
O11 Gd01 N5 141.64(18) . 5 ?
O11 Gd01 O10 106.8(2) . . ?
O11 Gd01 N3 153.16(18) . 5 ?
O11 Gd01 N2 74.36(19) . . ?
N2 Gd01 N3 80.37(19) . 5 ?
C9 O5 Gd01 121.9(4) . . ?
C16 O9 Gd01 138.0(5) . 9 ?
C1 O1 Gd01 140.8(5) . . ?
C2 O2 C8 118.1(6) . . ?
N5 N4 H4 120.6 . . ?
C9 N4 H4 120.6 . . ?
C9 N4 N5 118.8(5) . . ?
N4 N5 Gd01 113.9(4) . 9 ?
C10 N5 Gd01 132.5(5) . 9 ?
C10 N5 N4 113.5(6) . . ?
C18 O10 Gd01 129.7(6) . . ?
C21 O11 Gd01 135.1(5) . . ?
N2 N3 Gd01 131.6(4) . 9 ?
C9 N3 Gd01 115.3(4) . 9 ?
C9 N3 N2 110.1(5) . . ?
C15 O8 C17 115.9(6) . . ?
N3 N2 Gd01 117.0(4) . . ?
C7 N2 Gd01 129.1(5) . . ?
C7 N2 N3 112.5(6) . . ?
N5 C10 H10 117.9 . . ?
N5 C10 C11 124.2(6) . . ?
C11 C10 H10 117.9 . . ?
O9 C16 C11 124.7(7) . . ?
O9 C16 C15 119.5(7) . . ?
C11 C16 C15 115.7(6) . . ?
C21 N8 C23 122.0(7) . . ?
C21 N8 C22 120.6(7) . . ?
C23 N8 C22 117.3(7) . . ?
O1 C1 C6 123.7(6) . . ?
O1 C1 C2 119.8(7) . . ?
C2 C1 C6 116.4(6) . . ?
N2 C7 H7 116.3 . . ?
N2 C7 C6 127.4(7) . . ?
C6 C7 H7 116.3 . . ?
O5 C9 N4 115.7(6) . . ?
O5 C9 N3 126.5(6) . . ?
N3 C9 N4 117.7(6) . . ?
C16 C11 C10 121.9(6) . . ?
C12 C11 C10 116.4(7) . . ?
C12 C11 C16 121.4(7) . . ?
C1 C6 C7 123.3(6) . . ?
C5 C6 C1 120.6(7) . . ?
C5 C6 C7 116.1(7) . . ?
O8 C15 C16 111.9(6) . . ?
C14 C15 O8 125.8(7) . . ?
C14 C15 C16 122.3(7) . . ?
O2 C2 C1 113.4(6) . . ?
C3 C2 O2 123.7(7) . . ?
C3 C2 C1 122.9(7) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
O11 C21 N8 124.4(8) . . ?
O11 C21 H21 117.8 . . ?
N8 C21 H21 117.8 . . ?
O4 N1 O3 122.9(7) . . ?
O4 N1 C4 119.5(7) . . ?
O3 N1 C4 117.5(8) . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.0(7) . . ?
C13 C14 H14 120.5 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.4(9) . . ?
C4 C5 H5 120.8 . . ?
O6 N6 C13 119.9(8) . . ?
O7 N6 O6 121.5(7) . . ?
O7 N6 C13 118.4(8) . . ?
C18 N7 C19 123.1(10) . . ?
C18 N7 C20 120.8(10) . . ?
C20 N7 C19 115.9(10) . . ?
C5 C4 N1 116.8(8) . . ?
C5 C4 C3 123.4(8) . . ?
C3 C4 N1 119.8(7) . . ?
C2 C3 C4 118.3(7) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C12 C13 C14 122.1(7) . . ?
C12 C13 N6 118.6(8) . . ?
C14 C13 N6 119.3(7) . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C18 N7 124.2(10) . . ?
O10 C18 H18 117.9 . . ?
N7 C18 H18 117.9 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_shelx_SHELXL_version_number     2018/3
_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_wcy-dy
_database_code_depnum_ccdc_archive 'CCDC 1897393'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-10-24
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H81 Dy3 N24 O33'
_chemical_formula_sum            'C69 H81 Dy3 N24 O33'
_chemical_formula_weight         2262.07
_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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'y-1/2, z, -x-1/2'

_cell_length_a                   28.811(4)
_cell_length_b                   28.811(4)
_cell_length_c                   28.811(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23915(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9000
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.208
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.18
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            376587
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5144
_reflns_number_total             8203
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.246
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8203
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+284.8695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C10 \\sim C9 \\sim C1 \\sim C11 \\sim C16 \\sim C7 \\sim C6 \\sim C2 \\sim C15
\\sim C12 \\sim C14 \\sim C13 \\sim C4 \\sim C3 \\sim C5 \\sim C17 \\sim C8
\\sim C21 \\sim C22 \\sim C23 \\sim C18 \\sim C20 \\sim C19: within -3.4A with
sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C10(H10), C7(H7), C12(H12), C14(H14), C3(H3), C5(H5), C21(H21),
 C18(H18)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.02873(2) 0.11439(2) 0.11563(2) 0.03959(15) Uani 1 1 d . . . . .
O5 O -0.0267(2) 0.0936(2) 0.0382(2) 0.0381(14) Uani 1 1 d . . . . .
O1 O 0.0156(2) 0.1552(2) 0.1654(2) 0.0481(17) Uani 1 1 d . . . . .
O9 O 0.1199(2) 0.1001(2) -0.1066(2) 0.0441(16) Uani 1 1 d . . . . .
O11 O -0.0423(2) 0.1934(2) 0.0973(3) 0.0529(18) Uani 1 1 d . . . . .
O2 O 0.0278(3) 0.2016(3) 0.2427(3) 0.075(3) Uani 1 1 d . . . . .
O10 O -0.0623(3) 0.1010(3) 0.1897(3) 0.070(2) Uani 1 1 d . . . . .
O8 O 0.1683(3) 0.0953(3) -0.1836(3) 0.065(2) Uani 1 1 d . . . . .
O7 O 0.0566(4) 0.1458(4) -0.3070(3) 0.096(3) Uani 1 1 d . . . . .
O6 O -0.0070(4) 0.1593(4) -0.2712(3) 0.101(4) Uani 1 1 d . . . . .
O3 O 0.1637(4) 0.3049(4) 0.2108(4) 0.115(4) Uani 1 1 d . . . . .
O4 O 0.1754(5) 0.2977(5) 0.1366(5) 0.152(7) Uani 1 1 d . . . . .
N5 N 0.0348(3) 0.1104(3) -0.0651(3) 0.0394(18) Uani 1 1 d . . . . .
N4 N 0.0001(3) 0.0985(3) -0.0338(3) 0.0382(17) Uani 1 1 d . . . . .
H4 H -0.025938 0.086007 -0.043792 0.046 Uiso 1 1 calc R . . . .
N3 N 0.0451(3) 0.1275(3) 0.0243(3) 0.0435(19) Uani 1 1 d . . . . .
N2 N 0.0422(3) 0.1408(3) 0.0717(3) 0.0420(19) Uani 1 1 d . . . . .
N6 N 0.0336(5) 0.1467(4) -0.2716(4) 0.079(3) Uani 1 1 d . . . . .
N1 N 0.1551(4) 0.2870(5) 0.1727(6) 0.114(6) Uani 1 1 d . . . . .
C10 C 0.0210(4) 0.1162(3) -0.1068(3) 0.0431(19) Uani 1 1 d . U . . .
H10 H -0.011545 0.117176 -0.112140 0.052 Uiso 1 1 calc R . . . .
C9 C 0.0065(3) 0.1063(3) 0.0119(3) 0.042(2) Uani 1 1 d . U . . .
C1 C 0.0480(4) 0.1862(4) 0.1657(4) 0.0523(19) Uani 1 1 d . U . . .
C11 C 0.0508(4) 0.1214(4) -0.1462(3) 0.0479(18) Uani 1 1 d . U . . .
C16 C 0.0983(4) 0.1106(4) -0.1440(3) 0.0473(18) Uani 1 1 d . U . . .
C7 C 0.0715(4) 0.1735(4) 0.0822(4) 0.052(2) Uani 1 1 d . U . . .
H7 H 0.091593 0.183916 0.058174 0.063 Uiso 1 1 calc R . . . .
C6 C 0.0765(4) 0.1955(4) 0.1273(4) 0.057(2) Uani 1 1 d . U . . .
C2 C 0.0571(4) 0.2118(4) 0.2063(4) 0.060(2) Uani 1 1 d . U . . .
C15 C 0.1237(4) 0.1101(4) -0.1885(4) 0.0515(19) Uani 1 1 d . U . . .
C12 C 0.0297(4) 0.1344(4) -0.1884(3) 0.0509(18) Uani 1 1 d . U . . .
H12 H -0.002198 0.142864 -0.189184 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1022(4) 0.1216(4) -0.2293(4) 0.0529(19) Uani 1 1 d . U . . .
H14 H 0.118799 0.120730 -0.257769 0.063 Uiso 1 1 calc R . . . .
C13 C 0.0555(4) 0.1348(4) -0.2284(4) 0.055(2) Uani 1 1 d . U . . .
C4 C 0.1177(4) 0.2538(4) 0.1706(4) 0.062(2) Uani 1 1 d . U . . .
C3 C 0.0918(4) 0.2449(4) 0.2097(4) 0.062(2) Uani 1 1 d . U . . .
H3 H 0.097425 0.260936 0.237947 0.074 Uiso 1 1 calc R . . . .
C5 C 0.1113(4) 0.2290(4) 0.1301(4) 0.062(2) Uani 1 1 d . U . . .
H5 H 0.130599 0.234817 0.104083 0.074 Uiso 1 1 calc R . . . .
C17 C 0.1948(5) 0.0910(5) -0.2254(4) 0.082(4) Uani 1 1 d . U . . .
H17A H 0.180059 0.068147 -0.245833 0.122 Uiso 1 1 calc GR . . . .
H17B H 0.226314 0.080737 -0.217775 0.122 Uiso 1 1 calc GR . . . .
H17C H 0.196137 0.121106 -0.241122 0.122 Uiso 1 1 calc GR . . . .
C8 C 0.0306(5) 0.2259(5) 0.2844(5) 0.091(4) Uani 1 1 d . U . . .
H8A H 0.018800 0.257437 0.279990 0.136 Uiso 1 1 calc GR . . . .
H8B H 0.063092 0.227230 0.294520 0.136 Uiso 1 1 calc GR . . . .
H8C H 0.012056 0.209971 0.308041 0.136 Uiso 1 1 calc GR . . . .
N8 N -0.0753(3) 0.2636(3) 0.1085(4) 0.064(3) Uani 1 1 d . . . . .
C21 C -0.0767(4) 0.2193(4) 0.0984(4) 0.057(3) Uani 1 1 d . U . . .
H21 H -0.106052 0.206112 0.091372 0.068 Uiso 1 1 calc R . . . .
C22 C -0.1159(5) 0.2921(5) 0.1106(5) 0.084(4) Uani 1 1 d . U . . .
H22A H -0.143127 0.273746 0.101662 0.126 Uiso 1 1 calc GR . . . .
H22B H -0.112466 0.318365 0.089234 0.126 Uiso 1 1 calc GR . . . .
H22C H -0.119994 0.303741 0.142289 0.126 Uiso 1 1 calc GR . . . .
C23 C -0.0310(5) 0.2850(4) 0.1223(5) 0.082(4) Uani 1 1 d . U . . .
H23A H -0.027077 0.282279 0.155947 0.123 Uiso 1 1 calc GR . . . .
H23B H -0.030958 0.317804 0.113424 0.123 Uiso 1 1 calc GR . . . .
H23C H -0.005361 0.268984 0.106581 0.123 Uiso 1 1 calc GR . . . .
N7 N -0.0779(6) 0.1146(5) 0.2633(5) 0.127(6) Uani 1 1 d . . . . .
C18 C -0.0543(8) 0.1209(6) 0.2271(6) 0.122(6) Uani 1 1 d . U . . .
H18 H -0.029002 0.141961 0.228483 0.146 Uiso 1 1 calc R . . . .
C20 C -0.0663(9) 0.1378(8) 0.3075(7) 0.160(7) Uani 1 1 d . U . . .
H20A H -0.037172 0.155035 0.303939 0.240 Uiso 1 1 calc GR . . . .
H20B H -0.062677 0.114428 0.331974 0.240 Uiso 1 1 calc GR . . . .
H20C H -0.091244 0.159280 0.315923 0.240 Uiso 1 1 calc GR . . . .
C19 C -0.1124(9) 0.0809(8) 0.2636(8) 0.169(7) Uani 1 1 d . U . . .
H19A H -0.142500 0.095520 0.257584 0.253 Uiso 1 1 calc GR . . . .
H19B H -0.113069 0.065691 0.294044 0.253 Uiso 1 1 calc GR . . . .
H19C H -0.105912 0.057830 0.239525 0.253 Uiso 1 1 calc GR . . . .


_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 O5 2.310(6) . ?
Dy1 O1 2.252(6) . ?
Dy1 O9 2.292(6) 5 ?
Dy1 O11 2.370(7) . ?
Dy1 O10 2.373(8) . ?
Dy1 N5 2.527(8) 5 ?
Dy1 N3 2.536(8) 5 ?
Dy1 N2 2.520(8) . ?
O5 C9 1.275(11) . ?
O1 C1 1.292(12) . ?
O9 C16 1.282(11) . ?
O11 C21 1.240(12) . ?
O2 C2 1.377(14) . ?
O2 C8 1.393(15) . ?
O10 C18 1.243(17) . ?
O8 C15 1.361(13) . ?
O8 C17 1.430(14) . ?
O7 N6 1.219(14) . ?
O6 N6 1.223(15) . ?
O3 N1 1.239(15) . ?
O4 N1 1.231(18) . ?
N5 N4 1.388(10) . ?
N5 C10 1.277(12) . ?
N4 H4 0.8800 . ?
N4 C9 1.351(11) . ?
N3 N2 1.422(11) . ?
N3 C9 1.319(12) . ?
N2 C7 1.302(12) . ?
N6 C13 1.436(14) . ?
N1 C4 1.441(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.430(14) . ?
C1 C6 1.402(15) . ?
C1 C2 1.409(14) . ?
C11 C16 1.405(15) . ?
C11 C12 1.411(14) . ?
C16 C15 1.477(14) . ?
C7 H7 0.9500 . ?
C7 C6 1.453(14) . ?
C6 C5 1.394(15) . ?
C2 C3 1.384(16) . ?
C15 C14 1.368(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(15) . ?
C14 H14 0.9500 . ?
C14 C13 1.399(16) . ?
C4 C3 1.376(16) . ?
C4 C5 1.379(14) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N8 C21 1.309(13) . ?
N8 C22 1.430(14) . ?
N8 C23 1.472(15) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N7 C18 1.258(18) . ?
N7 C20 1.48(2) . ?
N7 C19 1.39(2) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
O5 Dy1 O11 92.2(2) . . ?
O5 Dy1 O10 146.7(3) . . ?
O5 Dy1 N5 73.5(2) . 5 ?
O5 Dy1 N3 84.9(2) . 5 ?
O5 Dy1 N2 64.8(2) . . ?
O1 Dy1 O5 137.4(2) . . ?
O1 Dy1 O9 130.0(2) . 5 ?
O1 Dy1 O11 74.5(3) . . ?
O1 Dy1 O10 75.1(3) . . ?
O1 Dy1 N5 138.4(3) . 5 ?
O1 Dy1 N3 89.0(2) . 5 ?
O1 Dy1 N2 72.7(2) . . ?
O9 Dy1 O5 81.6(2) 5 . ?
O9 Dy1 O11 74.2(2) 5 . ?
O9 Dy1 O10 77.8(3) 5 . ?
O9 Dy1 N5 69.2(2) 5 5 ?
O9 Dy1 N3 132.1(2) 5 5 ?
O9 Dy1 N2 132.4(3) 5 . ?
O11 Dy1 O10 106.8(3) . . ?
O11 Dy1 N5 142.3(2) . 5 ?
O11 Dy1 N3 152.3(3) . 5 ?
O11 Dy1 N2 74.4(3) . . ?
O10 Dy1 N5 74.8(3) . 5 ?
O10 Dy1 N3 89.7(3) . 5 ?
O10 Dy1 N2 146.1(3) . . ?
N5 Dy1 N3 62.8(3) 5 5 ?
N2 Dy1 N5 125.5(2) . 5 ?
N2 Dy1 N3 79.5(3) . 5 ?
C9 O5 Dy1 121.2(6) . . ?
C1 O1 Dy1 140.7(7) . . ?
C16 O9 Dy1 138.0(7) . 9 ?
C21 O11 Dy1 134.8(7) . . ?
C2 O2 C8 120.8(10) . . ?
C18 O10 Dy1 129.1(10) . . ?
C15 O8 C17 116.4(9) . . ?
N4 N5 Dy1 113.5(5) . 9 ?
C10 N5 Dy1 131.7(7) . 9 ?
C10 N5 N4 114.8(8) . . ?
N5 N4 H4 120.2 . . ?
C9 N4 N5 119.7(8) . . ?
C9 N4 H4 120.2 . . ?
N2 N3 Dy1 131.5(6) . 9 ?
C9 N3 Dy1 116.0(6) . 9 ?
C9 N3 N2 109.4(8) . . ?
N3 N2 Dy1 116.7(5) . . ?
C7 N2 Dy1 129.0(7) . . ?
C7 N2 N3 112.2(8) . . ?
O7 N6 O6 122.2(12) . . ?
O7 N6 C13 118.8(13) . . ?
O6 N6 C13 118.9(12) . . ?
O3 N1 C4 117.5(14) . . ?
O4 N1 O3 123.3(13) . . ?
O4 N1 C4 119.1(12) . . ?
N5 C10 H10 117.5 . . ?
N5 C10 C11 125.0(9) . . ?
C11 C10 H10 117.5 . . ?
O5 C9 N4 115.5(8) . . ?
O5 C9 N3 127.4(9) . . ?
N3 C9 N4 117.1(9) . . ?
O1 C1 C6 123.4(9) . . ?
O1 C1 C2 120.1(10) . . ?
C6 C1 C2 116.4(10) . . ?
C16 C11 C10 121.7(9) . . ?
C16 C11 C12 121.2(10) . . ?
C12 C11 C10 117.0(10) . . ?
O9 C16 C11 124.4(9) . . ?
O9 C16 C15 119.1(10) . . ?
C11 C16 C15 116.5(9) . . ?
N2 C7 H7 117.1 . . ?
N2 C7 C6 125.9(11) . . ?
C6 C7 H7 117.1 . . ?
C1 C6 C7 124.4(10) . . ?
C5 C6 C1 120.5(10) . . ?
C5 C6 C7 115.1(10) . . ?
O2 C2 C1 113.9(10) . . ?
O2 C2 C3 122.5(10) . . ?
C3 C2 C1 123.6(12) . . ?
O8 C15 C16 112.4(9) . . ?
O8 C15 C14 126.3(10) . . ?
C14 C15 C16 121.3(10) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(11) . . ?
C13 C12 H12 120.2 . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.0(10) . . ?
C13 C14 H14 120.5 . . ?
C12 C13 N6 119.4(11) . . ?
C12 C13 C14 122.4(10) . . ?
C14 C13 N6 118.1(11) . . ?
C3 C4 N1 119.7(11) . . ?
C3 C4 C5 121.5(11) . . ?
C5 C4 N1 118.7(12) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 C2 117.6(10) . . ?
C4 C3 H3 121.2 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.3(12) . . ?
C4 C5 H5 119.8 . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 N8 C22 123.0(11) . . ?
C21 N8 C23 119.5(10) . . ?
C22 N8 C23 117.3(10) . . ?
O11 C21 N8 124.6(11) . . ?
O11 C21 H21 117.7 . . ?
N8 C21 H21 117.7 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 N7 C20 121.8(16) . . ?
C18 N7 C19 119.5(16) . . ?
C19 N7 C20 118.2(15) . . ?
O10 C18 N7 123.6(17) . . ?
O10 C18 H18 118.2 . . ?
N7 C18 H18 118.2 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_shelx_SHELXL_version_number     2018/3
_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_mo_wcy_3_025_0m
_database_code_depnum_ccdc_archive 'CCDC 1897353'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Dy N8 O12, N O3, 2(C2 H5 O)'
_chemical_formula_sum            'C32 H36 Dy N9 O17'
_chemical_formula_weight         981.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   10.6293(5)
_cell_length_b                   13.9322(7)
_cell_length_c                   13.7379(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.566(2)
_cell_angle_gamma                90
_cell_volume                     1878.68(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.843
_cell_measurement_theta_min      3.336
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8435.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Gold
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         34.917
_diffrn_reflns_theta_min         2.924
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6981
_reflns_number_total             8203
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         8203
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.033
_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)+(0.0412P)²+1.9169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C16A) \\sim Ueq, Uanis(C16B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Others
 Sof(H15A)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H15)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
4.a Rotating group:
 O6(H6A,H6B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C4(H4), C3(H3), C13(H13), C2(H2A), C1(H1), C11(H11), C15(H15),
  C15(H15A)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F)
4.d Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_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
Dy01 Dy 0.500000 0.37488(2) 0.250000 0.01352(3) Uani 1 2 d S T P . .
O1 O 0.72959(13) 0.42636(10) 0.29829(11) 0.0186(2) Uani 1 1 d . . . . .
O2 O 0.39591(15) 0.29065(10) 0.09599(11) 0.0204(3) Uani 1 1 d . . . . .
O6 O 0.51750(15) 0.48978(12) 0.37610(13) 0.0267(3) Uani 1 1 d . . . . .
H6A H 0.473042 0.542024 0.345752 0.040 Uiso 1 1 d GR . . . .
H6B H 0.603729 0.504551 0.411054 0.040 Uiso 1 1 d GR . . . .
O4 O 0.2174(3) -0.13174(16) -0.0170(2) 0.0587(7) Uani 1 1 d . . . . .
O3 O 0.15515(17) 0.22361(14) -0.02142(15) 0.0336(4) Uani 1 1 d . . . . .
N3 N 0.66066(15) 0.25515(12) 0.22097(12) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.79734(15) 0.27745(12) 0.27412(13) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.862662 0.235371 0.283353 0.021 Uiso 1 1 calc R . . . .
N1 N 1.23200(18) 0.46207(14) 0.47735(15) 0.0251(3) Uani 1 1 d . . . . .
C7 C 0.6351(2) 0.16782(14) 0.18661(16) 0.0198(3) Uani 1 1 d . . . . .
H7 H 0.708832 0.124309 0.200703 0.024 Uiso 1 1 calc R . . . .
O5 O 0.4284(3) -0.15623(16) 0.0819(2) 0.0569(7) Uani 1 1 d . . . . .
C9 C 0.3858(2) 0.19824(14) 0.08339(15) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.82287(17) 0.36793(13) 0.31052(14) 0.0154(3) Uani 1 1 d . . . . .
C8 C 0.4974(2) 0.13431(14) 0.12726(16) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.99658(19) 0.49488(14) 0.37668(16) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.926538 0.540869 0.345745 0.024 Uiso 1 1 calc R . . . .
C5 C 0.96738(18) 0.39732(14) 0.36657(14) 0.0166(3) Uani 1 1 d . . . . .
C10 C 0.2558(2) 0.15733(17) 0.02109(17) 0.0247(4) Uani 1 1 d . . . . .
C3 C 1.1299(2) 0.52405(15) 0.43280(17) 0.0234(4) Uani 1 1 d . . . . .
H3 H 1.149424 0.590833 0.439816 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4788(2) 0.03480(15) 0.11251(18) 0.0253(4) Uani 1 1 d . . . . .
H13 H 0.553595 -0.007917 0.141899 0.030 Uiso 1 1 calc R . . . .
C2 C 1.2037(2) 0.36873(16) 0.46649(18) 0.0264(4) Uani 1 1 d . . . . .
H2A H 1.276252 0.324454 0.497054 0.032 Uiso 1 1 calc R . . . .
N4 N 0.3316(3) -0.10245(17) 0.0401(2) 0.0407(6) Uani 1 1 d . . . . .
C1 C 1.07323(19) 0.33275(14) 0.41256(16) 0.0217(4) Uani 1 1 d . . . . .
H1 H 1.056899 0.265543 0.407324 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2383(2) 0.05975(18) 0.00799(19) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.151325 0.033454 -0.032259 0.035 Uiso 1 1 calc R . . . .
C12 C 0.3505(3) 0.00028(16) 0.05478(19) 0.0290(4) Uani 1 1 d . . . . .
C14 C 0.0256(3) 0.1875(3) -0.0901(3) 0.0475(8) Uani 1 1 d . . . . .
H14A H 0.036574 0.150296 -0.146936 0.071 Uiso 1 1 calc GR . . . .
H14B H -0.036632 0.241219 -0.120382 0.071 Uiso 1 1 calc GR . . . .
H14C H -0.011902 0.146088 -0.050189 0.071 Uiso 1 1 calc GR . . . .
O9 O 0.000000 0.16185(15) 0.250000 0.0248(4) Uani 1 2 d S T P . .
O8 O -0.0856(2) 0.02739(17) 0.2730(3) 0.0646(8) Uani 1 1 d . . . . .
N5 N 0.000000 0.0706(2) 0.250000 0.0325(6) Uani 1 2 d S T P . .
O7 O 0.3775(3) 0.64173(16) 0.39512(19) 0.0454(5) Uani 1 1 d . . . . .
H7A H 0.380813 0.663613 0.453031 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.2932(4) 0.7000(3) 0.3131(4) 0.0663(11) Uani 1 1 d . . . . .
H15 H 0.221816 0.739704 0.315604 0.080 Uiso 0.587(8) 1 calc R . . A 1
H15A H 0.210378 0.670200 0.269406 0.080 Uiso 0.413(8) 1 calc R . . A 2
C16A C 0.3307(7) 0.6905(5) 0.2278(4) 0.0550(17) Uani 0.587(8) 1 d . U . A 1
H16A H 0.430072 0.695146 0.251799 0.083 Uiso 0.587(8) 1 calc GR . . A 1
H16B H 0.288323 0.741710 0.176804 0.083 Uiso 0.587(8) 1 calc GR . . A 1
H16C H 0.300480 0.627994 0.194373 0.083 Uiso 0.587(8) 1 calc GR . . A 1
C16B C 0.3082(9) 0.7950(7) 0.2830(8) 0.054(2) Uani 0.413(8) 1 d . U . A 2
H16D H 0.304522 0.839813 0.336850 0.081 Uiso 0.413(8) 1 calc GR . . A 2
H16E H 0.234361 0.809725 0.215390 0.081 Uiso 0.413(8) 1 calc GR . . A 2
H16F H 0.396049 0.801461 0.275816 0.081 Uiso 0.413(8) 1 calc GR . . A 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
Dy01 O1 2.3806(13) 2_655 ?
Dy01 O1 2.3806(13) . ?
Dy01 O2 2.2980(14) 2_655 ?
Dy01 O2 2.2980(14) . ?
Dy01 O6 2.3132(15) 2_655 ?
Dy01 O6 2.3132(15) . ?
Dy01 N3 2.5260(16) 2_655 ?
Dy01 N3 2.5259(16) . ?
O1 C6 1.243(2) . ?
O2 C9 1.298(2) . ?
O6 H6A 0.8807 . ?
O6 H6B 0.8805 . ?
O4 N4 1.234(4) . ?
O3 C10 1.363(3) . ?
O3 C14 1.429(3) . ?
N3 N2 1.388(2) . ?
N3 C7 1.296(2) . ?
N2 H2 0.8800 . ?
N2 C6 1.345(2) . ?
N1 C3 1.337(3) . ?
N1 C2 1.330(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.452(3) . ?
O5 N4 1.224(4) . ?
C9 C8 1.420(3) . ?
C9 C10 1.435(3) . ?
C6 C5 1.487(2) . ?
C8 C13 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C3 1.389(3) . ?
C5 C1 1.389(3) . ?
C10 C11 1.375(3) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.375(3) . ?
C2 H2A 0.9500 . ?
C2 C1 1.391(3) . ?
N4 C12 1.449(3) . ?
C1 H1 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O9 N5 1.272(4) . ?
O8 N5 1.229(3) . ?
O7 H7A 0.8400 . ?
O7 C15 1.399(4) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C16A 1.381(7) . ?
C15 C16B 1.414(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?

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 Dy01 O1 144.93(7) . 2_655 ?
O1 Dy01 N3 146.91(5) 2_655 . ?
O1 Dy01 N3 63.90(5) . . ?
O1 Dy01 N3 63.90(5) 2_655 2_655 ?
O1 Dy01 N3 146.91(5) . 2_655 ?
O2 Dy01 O1 119.36(5) 2_655 2_655 ?
O2 Dy01 O1 119.36(5) . . ?
O2 Dy01 O1 79.48(5) 2_655 . ?
O2 Dy01 O1 79.48(5) . 2_655 ?
O2 Dy01 O2 118.58(7) 2_655 . ?
O2 Dy01 O6 77.99(6) 2_655 . ?
O2 Dy01 O6 156.18(5) 2_655 2_655 ?
O2 Dy01 O6 156.18(5) . . ?
O2 Dy01 O6 77.99(6) . 2_655 ?
O2 Dy01 N3 72.08(5) . 2_655 ?
O2 Dy01 N3 68.48(5) 2_655 2_655 ?
O2 Dy01 N3 68.48(5) . . ?
O2 Dy01 N3 72.08(5) 2_655 . ?
O6 Dy01 O1 78.67(5) 2_655 2_655 ?
O6 Dy01 O1 77.26(5) 2_655 . ?
O6 Dy01 O1 78.67(5) . . ?
O6 Dy01 O1 77.26(5) . 2_655 ?
O6 Dy01 O6 92.42(9) 2_655 . ?
O6 Dy01 N3 135.26(5) . . ?
O6 Dy01 N3 101.75(6) 2_655 . ?
O6 Dy01 N3 135.26(5) 2_655 2_655 ?
O6 Dy01 N3 101.75(6) . 2_655 ?
N3 Dy01 N3 97.34(7) . 2_655 ?
C6 O1 Dy01 121.29(12) . . ?
C9 O2 Dy01 127.98(13) . . ?
Dy01 O6 H6A 110.1 . . ?
Dy01 O6 H6B 109.7 . . ?
H6A O6 H6B 108.8 . . ?
C10 O3 C14 116.3(2) . . ?
N2 N3 Dy01 113.81(11) . . ?
C7 N3 Dy01 128.16(13) . . ?
C7 N3 N2 115.63(16) . . ?
N3 N2 H2 122.4 . . ?
C6 N2 N3 115.25(15) . . ?
C6 N2 H2 122.4 . . ?
C2 N1 C3 118.13(18) . . ?
N3 C7 H7 118.9 . . ?
N3 C7 C8 122.11(18) . . ?
C8 C7 H7 118.9 . . ?
O2 C9 C8 123.53(17) . . ?
O2 C9 C10 119.04(19) . . ?
C8 C9 C10 117.43(18) . . ?
O1 C6 N2 121.79(16) . . ?
O1 C6 C5 120.08(16) . . ?
N2 C6 C5 118.13(16) . . ?
C9 C8 C7 122.33(17) . . ?
C13 C8 C7 117.01(19) . . ?
C13 C8 C9 120.64(18) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.87(18) . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 117.89(16) . . ?
C1 C5 C6 123.55(17) . . ?
C1 C5 C4 118.51(17) . . ?
O3 C10 C9 113.83(19) . . ?
O3 C10 C11 124.7(2) . . ?
C11 C10 C9 121.4(2) . . ?
N1 C3 C4 122.75(19) . . ?
N1 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C8 C13 H13 120.6 . . ?
C12 C13 C8 118.8(2) . . ?
C12 C13 H13 120.6 . . ?
N1 C2 H2A 118.4 . . ?
N1 C2 C1 123.24(19) . . ?
C1 C2 H2A 118.4 . . ?
O4 N4 C12 117.7(3) . . ?
O5 N4 O4 122.7(3) . . ?
O5 N4 C12 119.5(3) . . ?
C5 C1 C2 118.49(19) . . ?
C5 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(2) . . ?
C12 C11 H11 120.7 . . ?
C13 C12 N4 118.7(2) . . ?
C13 C12 C11 122.9(2) . . ?
C11 C12 N4 118.4(2) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O8 N5 O9 119.29(17) 2 . ?
O8 N5 O9 119.29(17) . . ?
O8 N5 O8 121.4(3) 2 . ?
C15 O7 H7A 109.5 . . ?
O7 C15 H15 125.6 . . ?
O7 C15 H15A 114.0 . . ?
O7 C15 C16B 132.1(6) . . ?
C16A C15 O7 108.9(4) . . ?
C16A C15 H15 125.6 . . ?
C16B C15 H15A 114.0 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy01 O1 C6 N2 15.9(2) . . . . ?
Dy01 O1 C6 C5 -164.18(12) . . . . ?
Dy01 O2 C9 C8 -48.1(3) . . . . ?
Dy01 O2 C9 C10 132.60(16) . . . . ?
Dy01 N3 N2 C6 -15.41(19) . . . . ?
Dy01 N3 C7 C8 20.4(3) . . . . ?
O1 C6 C5 C4 -18.4(3) . . . . ?
O1 C6 C5 C1 159.01(19) . . . . ?
O2 C9 C8 C7 -2.9(3) . . . . ?
O2 C9 C8 C13 178.59(19) . . . . ?
O2 C9 C10 O3 1.7(3) . . . . ?
O2 C9 C10 C11 -177.9(2) . . . . ?
O4 N4 C12 C13 -175.9(3) . . . . ?
O4 N4 C12 C11 2.8(4) . . . . ?
O3 C10 C11 C12 179.1(2) . . . . ?
N3 N2 C6 O1 1.0(3) . . . . ?
N3 N2 C6 C5 -178.89(15) . . . . ?
N3 C7 C8 C9 13.9(3) . . . . ?
N3 C7 C8 C13 -167.47(19) . . . . ?
N2 N3 C7 C8 -178.42(17) . . . . ?
N2 C6 C5 C4 161.51(18) . . . . ?
N2 C6 C5 C1 -21.1(3) . . . . ?
N1 C2 C1 C5 0.9(4) . . . . ?
C7 N3 N2 C6 -179.31(17) . . . . ?
C7 C8 C13 C12 -178.60(19) . . . . ?
O5 N4 C12 C13 2.4(4) . . . . ?
O5 N4 C12 C11 -178.9(2) . . . . ?
C9 C8 C13 C12 0.0(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C6 C5 C1 C2 -177.6(2) . . . . ?
C8 C9 C10 O3 -177.64(18) . . . . ?
C8 C9 C10 C11 2.8(3) . . . . ?
C8 C13 C12 N4 -179.7(2) . . . . ?
C8 C13 C12 C11 1.6(3) . . . . ?
C4 C5 C1 C2 -0.1(3) . . . . ?
C5 C4 C3 N1 0.3(3) . . . . ?
C10 C9 C8 C7 176.46(18) . . . . ?
C10 C9 C8 C13 -2.1(3) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C10 C11 C12 N4 -179.6(2) . . . . ?
C3 N1 C2 C1 -1.0(4) . . . . ?
C3 C4 C5 C6 177.16(18) . . . . ?
C3 C4 C5 C1 -0.4(3) . . . . ?
C2 N1 C3 C4 0.4(3) . . . . ?
C14 O3 C10 C9 175.9(2) . . . . ?
C14 O3 C10 C11 -4.5(4) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
