# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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 
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data_1-TTPDyCl3
_database_code_depnum_ccdc_archive 'CCDC 2477353'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H56 Dy N6 O7, 3(Cl), C3 H6 O, 7(H2 O)'
_chemical_formula_sum            'C57 H76 Cl3 Dy N6 O15'
_chemical_formula_weight         1354.08
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.3586(3)
_cell_length_b                   13.8397(3)
_cell_length_c                   15.6337(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.7110(10)
_cell_angle_gamma                90
_cell_volume                     3106.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 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            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40714
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.606
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                11487
_reflns_number_total             12580
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12580
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.040
_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)+(0.0334P)²+3.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.978(9)
 0.022(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O7(H7A,H7B), O9(H9C,H9D), O10(H10D,H10E), O12(H12D,H12E)
4.b Free rotating group:
 O11(H11C,H11D), O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B)
4.c Secondary CH2 refined with riding coordinates:
 C7(H7C,H7D), C9(H9A,H9B), C11(H11A,H11B), C34(H34A,H34B), C36(H36A,H36B),
 C38(H38A,H38B)
4.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C40(H40), C41(H41), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
 C53(H53), C54(H54)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C)
;
_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 0.68056(2) 0.09177(2) 0.50858(2) 0.01730(7) Uani 1 1 d . . . . .
O1 O 0.6449(4) 0.2551(3) 0.4841(3) 0.0367(12) Uani 1 1 d . . . . .
O2 O 0.6447(3) 1.0256(3) 0.3811(3) 0.0275(10) Uani 1 1 d . . . . .
O3 O 1.1843(3) 0.5347(4) 0.4276(3) 0.0431(13) Uani 1 1 d . . . . .
O4 O 0.6574(3) 0.1514(3) 0.6404(3) 0.0256(10) Uani 1 1 d . . . . .
O5 O 0.6415(4) 0.9310(3) 0.5437(3) 0.0358(12) Uani 1 1 d . . . . .
O6 O 1.1997(4) 0.6481(4) 0.5729(3) 0.0461(14) Uani 1 1 d . . . . .
O7 O 0.5165(3) 0.0943(6) 0.5085(3) 0.0431(12) Uani 1 1 d . . . . .
H7A H 0.466997 0.117890 0.533032 0.065 Uiso 1 1 d R U . . .
H7B H 0.498747 0.084090 0.455602 0.065 Uiso 1 1 d R U . . .
N1 N 0.6305(4) 0.3963(4) 0.2551(4) 0.0336(14) Uani 1 1 d . . . . .
N2 N 0.6991(4) 0.8419(4) 0.1839(3) 0.0238(11) Uani 1 1 d . . . . .
N3 N 1.0193(4) 0.5317(5) 0.2123(4) 0.0334(14) Uani 1 1 d . . . . .
N4 N 0.6950(3) 0.3453(4) 0.8346(3) 0.0189(10) Uani 1 1 d . . . . .
N5 N 0.6746(4) 0.8028(4) 0.7764(4) 0.0236(12) Uani 1 1 d . . . . .
N6 N 1.0553(3) 0.6082(4) 0.7932(3) 0.0242(15) Uani 1 1 d . . . . .
C1 C 0.7034(5) 0.5161(5) 0.1553(4) 0.0274(15) Uani 1 1 d . . . . .
C2 C 0.6796(4) 0.6128(5) 0.1440(4) 0.0213(18) Uani 1 1 d . . . . .
C3 C 0.7500(5) 0.6803(5) 0.1273(4) 0.0171(12) Uani 1 1 d . . . . .
C4 C 0.8430(5) 0.6514(6) 0.1259(4) 0.0214(16) Uani 1 1 d . . . . .
C5 C 0.8657(5) 0.5527(6) 0.1375(5) 0.0278(18) Uani 1 1 d . . . . .
C6 C 0.7954(6) 0.4854(5) 0.1502(4) 0.0303(16) Uani 1 1 d . . . . .
C7 C 0.6257(7) 0.4433(7) 0.1709(5) 0.059(3) Uani 1 1 d . . . . .
H7C H 0.565056 0.476763 0.165111 0.071 Uiso 1 1 calc R U . . .
H7D H 0.628116 0.392858 0.126112 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5795(5) 0.6448(6) 0.1504(5) 0.0399(18) Uani 1 1 d . . . . .
H8A H 0.556740 0.631151 0.207977 0.060 Uiso 1 1 calc R U . . .
H8B H 0.541491 0.609600 0.108212 0.060 Uiso 1 1 calc R U . . .
H8C H 0.575242 0.714282 0.139094 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7246(5) 0.7832(5) 0.1074(4) 0.0289(15) Uani 1 1 d . . . . .
H9A H 0.777867 0.814504 0.078881 0.035 Uiso 1 1 calc R U . . .
H9B H 0.671350 0.783481 0.066483 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9192(5) 0.7250(7) 0.1141(5) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.930741 0.733684 0.052905 0.065 Uiso 1 1 calc R U . . .
H10B H 0.976365 0.702416 0.142625 0.065 Uiso 1 1 calc R U . . .
H10C H 0.900176 0.786763 0.139058 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9662(5) 0.5216(7) 0.1307(5) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.968189 0.453182 0.112198 0.056 Uiso 1 1 calc R U . . .
H11B H 0.996709 0.560857 0.086192 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8197(8) 0.3783(6) 0.1614(6) 0.059(3) Uani 1 1 d . . . . .
H12A H 0.863243 0.358708 0.116888 0.089 Uiso 1 1 calc R U . . .
H12B H 0.762737 0.339517 0.156612 0.089 Uiso 1 1 calc R U . . .
H12C H 0.848495 0.368241 0.217833 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5938(4) 0.3062(5) 0.2629(4) 0.0260(14) Uani 1 1 d . . . . .
H13 H 0.566752 0.275929 0.213998 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5946(5) 0.2587(5) 0.3380(4) 0.0280(15) Uani 1 1 d . . . . .
H14 H 0.566049 0.196924 0.341664 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6378(5) 0.2995(5) 0.4123(4) 0.0298(15) Uani 1 1 d . . . . .
C16 C 0.6715(6) 0.3958(5) 0.4025(5) 0.0366(17) Uani 1 1 d . . . . .
H16 H 0.697644 0.428811 0.450316 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6665(6) 0.4405(6) 0.3255(5) 0.0398(18) Uani 1 1 d . . . . .
H17 H 0.688879 0.504798 0.320627 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6311(5) 0.9090(5) 0.1768(4) 0.0373(18) Uani 1 1 d . . . . .
H18 H 0.596761 0.914062 0.124630 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6106(6) 0.9697(6) 0.2424(5) 0.0386(18) Uani 1 1 d . . . . .
H19 H 0.561554 1.015189 0.235746 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6612(4) 0.9658(5) 0.3204(4) 0.0222(13) Uani 1 1 d . . . . .
C21 C 0.7297(5) 0.8932(5) 0.3260(4) 0.0298(15) Uani 1 1 d . . . . .
H21 H 0.764141 0.885012 0.377835 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7472(5) 0.8346(5) 0.2582(4) 0.0304(15) Uani 1 1 d . . . . .
H22 H 0.794779 0.787119 0.263422 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9816(5) 0.5292(6) 0.2906(5) 0.0406(18) Uani 1 1 d . . . . .
H23 H 0.915693 0.527015 0.295138 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0344(5) 0.5296(7) 0.3635(5) 0.0431(19) Uani 1 1 d . . . . .
H24 H 1.004516 0.526898 0.417359 0.052 Uiso 1 1 calc R U . . .
C25 C 1.1325(5) 0.5339(5) 0.3611(5) 0.0327(16) Uani 1 1 d . . . . .
C26 C 1.1695(5) 0.5378(5) 0.2772(5) 0.0346(16) Uani 1 1 d . . . . .
H26 H 1.235070 0.540826 0.270572 0.041 Uiso 1 1 calc R U . . .
C27 C 1.1144(5) 0.5371(5) 0.2071(5) 0.0354(16) Uani 1 1 d . . . . .
H27 H 1.142179 0.540610 0.152317 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7618(5) 0.5033(5) 0.8894(4) 0.0178(16) Uani 1 1 d . . . . .
C29 C 0.8583(5) 0.5071(6) 0.8852(5) 0.0200(16) Uani 1 1 d . . . . .
C30 C 0.9028(3) 0.5945(8) 0.8733(3) 0.0229(11) Uani 1 1 d . . . . .
C31 C 0.8512(6) 0.6807(6) 0.8638(5) 0.0233(17) Uani 1 1 d . . . . .
C32 C 0.7534(5) 0.6759(6) 0.8675(5) 0.0201(16) Uani 1 1 d . . . . .
C33 C 0.7084(3) 0.5862(8) 0.8794(3) 0.0203(11) Uani 1 1 d . . . . .
C34 C 0.7144(5) 0.4088(5) 0.9099(4) 0.0255(14) Uani 1 1 d . . . . .
H34A H 0.754110 0.372813 0.951200 0.031 Uiso 1 1 calc R U . . .
H34B H 0.654792 0.423068 0.938393 0.031 Uiso 1 1 calc R U . . .
C35 C 0.9171(6) 0.4141(6) 0.8895(6) 0.0369(19) Uani 1 1 d . . . . .
H35A H 0.943898 0.406925 0.947084 0.055 Uiso 1 1 calc R U . . .
H35B H 0.967340 0.417931 0.847752 0.055 Uiso 1 1 calc R U . . .
H35C H 0.877473 0.358251 0.876324 0.055 Uiso 1 1 calc R U . . .
C36 C 1.0077(4) 0.6025(8) 0.8777(4) 0.0313(17) Uani 1 1 d . . . . .
H36A H 1.024172 0.660871 0.911190 0.038 Uiso 1 1 calc R U . . .
H36B H 1.032411 0.545866 0.909208 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8992(6) 0.7768(6) 0.8473(6) 0.041(2) Uani 1 1 d . . . . .
H37A H 0.900373 0.815142 0.900044 0.061 Uiso 1 1 calc R U . . .
H37B H 0.865096 0.812165 0.802575 0.061 Uiso 1 1 calc R U . . .
H37C H 0.963170 0.765060 0.828740 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6973(5) 0.7687(5) 0.8644(4) 0.0268(15) Uani 1 1 d . . . . .
H38A H 0.638520 0.758595 0.895608 0.032 Uiso 1 1 calc R U . . .
H38B H 0.732836 0.819872 0.894722 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6020(4) 0.5819(8) 0.8784(4) 0.0357(17) Uani 1 1 d . . . . .
H39A H 0.581629 0.515588 0.866825 0.054 Uiso 1 1 calc R U . . .
H39B H 0.577464 0.624953 0.833755 0.054 Uiso 1 1 calc R U . . .
H39C H 0.578638 0.602564 0.934189 0.054 Uiso 1 1 calc R U . . .
C40 C 0.7158(5) 0.3711(5) 0.7534(4) 0.0239(14) Uani 1 1 d . . . . .
H40 H 0.740367 0.433628 0.742737 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7017(4) 0.3083(5) 0.6862(4) 0.0234(13) Uani 1 1 d . . . . .
H41 H 0.715804 0.328210 0.629631 0.028 Uiso 1 1 calc R U . . .
C42 C 0.6663(4) 0.2138(5) 0.7006(4) 0.0206(13) Uani 1 1 d . . . . .
C43 C 0.6442(4) 0.1915(5) 0.7867(4) 0.0237(13) Uani 1 1 d . . . . .
H43 H 0.619015 0.129896 0.800006 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6586(4) 0.2568(4) 0.8502(4) 0.0226(13) Uani 1 1 d . . . . .
H44 H 0.642730 0.240096 0.907131 0.027 Uiso 1 1 calc R U . . .
C45 C 1.1476(4) 0.6253(5) 0.7963(4) 0.0290(15) Uani 1 1 d . . . . .
H45 H 1.178514 0.628880 0.850337 0.035 Uiso 1 1 calc R U . . .
C46 C 1.1973(5) 0.6377(5) 0.7239(4) 0.0302(15) Uani 1 1 d . . . . .
H46 H 1.262280 0.650030 0.728234 0.036 Uiso 1 1 calc R U . . .
C47 C 1.1548(5) 0.6325(5) 0.6423(5) 0.0346(16) Uani 1 1 d . . . . .
C48 C 1.0583(4) 0.6123(7) 0.6419(4) 0.044(3) Uani 1 1 d . . . . .
H48 H 1.025921 0.605623 0.588836 0.053 Uiso 1 1 calc R U . . .
C49 C 1.0108(4) 0.6021(9) 0.7170(4) 0.0353(18) Uani 1 1 d . . . . .
H49 H 0.945600 0.590525 0.715185 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6279(4) 0.8878(5) 0.7689(4) 0.0251(13) Uani 1 1 d . . . . .
H50 H 0.605423 0.918447 0.818954 0.030 Uiso 1 1 calc R U . . .
C51 C 0.6125(5) 0.9300(5) 0.6919(4) 0.0287(14) Uani 1 1 d . . . . .
H51 H 0.578674 0.988956 0.688891 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6463(5) 0.8875(5) 0.6155(4) 0.0272(14) Uani 1 1 d . . . . .
C53 C 0.6873(5) 0.7952(5) 0.6249(4) 0.0338(16) Uani 1 1 d . . . . .
H53 H 0.705361 0.760370 0.575499 0.041 Uiso 1 1 calc R U . . .
C54 C 0.7013(5) 0.7554(5) 0.7039(4) 0.0318(16) Uani 1 1 d . . . . .
H54 H 0.730142 0.693804 0.708618 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.80306(9) 0.54774(10) 0.59634(9) 0.0203(3) Uani 1 1 d . . . . .
Cl2 Cl 0.49697(17) 0.3400(2) 0.01178(13) 0.0308(4) Uani 1 1 d . . . . .
Cl3 Cl 0.82684(16) 0.9734(2) 0.99900(14) 0.0337(6) Uani 1 1 d . . . . .
O8 O 0.9224(4) 0.7507(5) 0.3658(5) 0.0666(19) Uani 1 1 d . . . . .
C55 C 0.9407(10) 0.8088(11) 0.5052(9) 0.110(5) Uani 1 1 d . . . . .
H55A H 0.919626 0.749182 0.532639 0.165 Uiso 1 1 calc R U . . .
H55B H 0.888545 0.854328 0.500667 0.165 Uiso 1 1 calc R U . . .
H55C H 0.990918 0.837799 0.539587 0.165 Uiso 1 1 calc R U . . .
C56 C 0.9760(7) 0.7861(7) 0.4171(8) 0.066(3) Uani 1 1 d . . . . .
C57 C 1.0749(9) 0.8003(11) 0.3962(12) 0.124(6) Uani 1 1 d . U . . .
H57A H 1.089087 0.869521 0.395699 0.185 Uiso 1 1 calc R U . . .
H57B H 1.087185 0.772743 0.339681 0.185 Uiso 1 1 calc R U . . .
H57C H 1.114035 0.767969 0.439247 0.185 Uiso 1 1 calc R U . . .
O9 O 0.7745(4) 0.6285(4) 0.4066(4) 0.0591(17) Uani 1 1 d . . . . .
H9C H 0.784333 0.615495 0.460478 0.089 Uiso 1 1 d R U . . .
H9D H 0.824623 0.658405 0.390718 0.089 Uiso 1 1 d R U . . .
O10 O 0.5887(4) 0.6749(4) 0.3677(3) 0.0421(13) Uani 1 1 d . . . . .
H10D H 0.577679 0.735154 0.379828 0.063 Uiso 1 1 d R U . . .
H10E H 0.647679 0.667304 0.379228 0.063 Uiso 1 1 d R U . . .
O11 O 0.5819(4) 0.5357(4) 0.6330(4) 0.0434(13) Uani 1 1 d G . . . .
H11C H 0.557602 0.478113 0.633975 0.065 Uiso 1 1 d G U . . .
H11D H 0.638011 0.526873 0.614078 0.065 Uiso 1 1 d G U . . .
O12 O 0.4968(3) 0.3519(4) 0.5795(3) 0.0360(12) Uani 1 1 d . . . . .
H12D H 0.460754 0.379041 0.541444 0.054 Uiso 1 1 d R U . . .
H12E H 0.539734 0.323231 0.549864 0.054 Uiso 1 1 d R U . . .
O13 O 0.8221(4) 0.2043(6) 0.9959(4) 0.039(2) Uani 1 1 d G . . . .
H13A H 0.775902 0.221818 1.027827 0.059 Uiso 1 1 d G U . . .
H13B H 0.803766 0.150352 0.972642 0.059 Uiso 1 1 d G U . . .
O14 O 0.3810(4) 0.5294(4) 0.0396(4) 0.0487(14) Uani 1 1 d G . . . .
H14A H 0.410338 0.474614 0.036523 0.073 Uiso 1 1 d G U . . .
H14B H 0.322296 0.513804 0.036804 0.073 Uiso 1 1 d G U . . .
O15 O 0.6401(5) 0.1855(4) 0.0755(4) 0.0523(15) Uani 1 1 d G . . A 2
H15A H 0.641657 0.136450 0.040668 0.078 Uiso 1 1 d G U . A 2
H15B H 0.592616 0.219539 0.057825 0.078 Uiso 1 1 d G U . 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
Dy1 O1 2.349(5) . ?
Dy1 O2 2.248(4) 1_545 ?
Dy1 O3 2.310(5) 2_746 ?
Dy1 O4 2.249(4) . ?
Dy1 O5 2.361(5) 1_545 ?
Dy1 O6 2.289(5) 2_746 ?
Dy1 O7 2.356(4) . ?
O1 C15 1.283(8) . ?
O2 C20 1.283(7) . ?
O3 C25 1.272(8) . ?
O4 C42 1.282(7) . ?
O5 C52 1.275(8) . ?
O6 C47 1.287(8) . ?
O7 H7A 0.8750 . ?
O7 H7B 0.8739 . ?
N1 C7 1.468(9) . ?
N1 C13 1.361(8) . ?
N1 C17 1.354(9) . ?
N2 C9 1.494(8) . ?
N2 C18 1.352(8) . ?
N2 C22 1.349(8) . ?
N3 C11 1.485(8) . ?
N3 C23 1.345(9) . ?
N3 C27 1.371(9) . ?
N4 C34 1.493(8) . ?
N4 C40 1.355(8) . ?
N4 C44 1.355(8) . ?
N5 C38 1.488(9) . ?
N5 C50 1.358(8) . ?
N5 C54 1.369(8) . ?
N6 C36 1.497(7) . ?
N6 C45 1.347(8) . ?
N6 C49 1.348(8) . ?
C1 C2 1.392(11) . ?
C1 C6 1.390(11) . ?
C1 C7 1.525(10) . ?
C2 C3 1.403(9) . ?
C2 C8 1.508(9) . ?
C3 C4 1.395(10) . ?
C3 C9 1.502(9) . ?
C4 C5 1.416(10) . ?
C4 C10 1.509(10) . ?
C5 C6 1.389(11) . ?
C5 C11 1.510(10) . ?
C6 C12 1.532(10) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.346(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.425(10) . ?
C15 C16 1.427(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.355(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.361(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.411(9) . ?
C20 C21 1.409(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.362(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.410(10) . ?
C25 C26 1.421(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.344(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(11) . ?
C28 C33 1.388(12) . ?
C28 C34 1.510(10) . ?
C29 C30 1.382(13) . ?
C29 C35 1.540(11) . ?
C30 C31 1.412(13) . ?
C30 C36 1.510(7) . ?
C31 C32 1.408(11) . ?
C31 C37 1.521(11) . ?
C32 C33 1.412(13) . ?
C32 C38 1.516(10) . ?
C33 C39 1.530(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.378(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.422(9) . ?
C42 C43 1.421(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.357(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.357(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.409(10) . ?
C47 C48 1.413(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.353(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.423(10) . ?
C52 C53 1.413(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.365(9) . ?
C54 H54 0.9500 . ?
O8 C56 1.208(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.507(17) . ?
C56 C57 1.474(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O9 H9C 0.8707 . ?
O9 H9D 0.8697 . ?
O10 H10D 0.8701 . ?
O10 H10E 0.8697 . ?
O11 H11C 0.8695 . ?
O11 H11D 0.8702 . ?
O12 H12D 0.8700 . ?
O12 H12E 0.8710 . ?
O13 H13A 0.8699 . ?
O13 H13B 0.8703 . ?
O14 H14A 0.8692 . ?
O14 H14B 0.8705 . ?
O15 H15A 0.8705 . ?
O15 H15B 0.8704 . ?

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 O5 153.28(18) . 1_545 ?
O1 Dy1 O7 76.7(3) . . ?
O2 Dy1 O1 101.58(17) 1_545 . ?
O2 Dy1 O3 115.18(17) 1_545 2_746 ?
O2 Dy1 O4 158.06(16) 1_545 . ?
O2 Dy1 O5 76.67(17) 1_545 1_545 ?
O2 Dy1 O6 79.06(18) 1_545 2_746 ?
O2 Dy1 O7 77.74(16) 1_545 . ?
O3 Dy1 O1 125.4(2) 2_746 . ?
O3 Dy1 O5 77.2(2) 2_746 1_545 ?
O3 Dy1 O7 147.1(2) 2_746 . ?
O4 Dy1 O1 76.21(17) . . ?
O4 Dy1 O3 82.12(17) . 2_746 ?
O4 Dy1 O5 95.44(17) . 1_545 ?
O4 Dy1 O6 120.40(18) . 2_746 ?
O4 Dy1 O7 80.54(16) . . ?
O6 Dy1 O1 75.2(2) 2_746 . ?
O6 Dy1 O3 74.0(2) 2_746 2_746 ?
O6 Dy1 O5 129.2(2) 2_746 1_545 ?
O6 Dy1 O7 138.8(2) 2_746 . ?
O7 Dy1 O5 76.9(3) . 1_545 ?
C15 O1 Dy1 128.2(4) . . ?
C20 O2 Dy1 151.2(4) . 1_565 ?
C25 O3 Dy1 146.7(5) . 2_756 ?
C42 O4 Dy1 154.8(4) . . ?
C52 O5 Dy1 129.7(4) . 1_565 ?
C47 O6 Dy1 143.2(5) . 2_756 ?
Dy1 O7 H7A 145.4 . . ?
Dy1 O7 H7B 106.1 . . ?
H7A O7 H7B 104.2 . . ?
C13 N1 C7 118.2(6) . . ?
C17 N1 C7 122.8(6) . . ?
C17 N1 C13 119.0(6) . . ?
C18 N2 C9 119.4(5) . . ?
C22 N2 C9 121.4(5) . . ?
C22 N2 C18 119.0(5) . . ?
C23 N3 C11 124.8(6) . . ?
C23 N3 C27 117.9(6) . . ?
C27 N3 C11 117.1(6) . . ?
C40 N4 C34 122.8(5) . . ?
C44 N4 C34 117.3(5) . . ?
C44 N4 C40 119.8(5) . . ?
C50 N5 C38 117.3(5) . . ?
C50 N5 C54 119.1(6) . . ?
C54 N5 C38 123.6(5) . . ?
C45 N6 C36 115.9(5) . . ?
C45 N6 C49 120.0(5) . . ?
C49 N6 C36 124.1(5) . . ?
C2 C1 C7 118.5(7) . . ?
C6 C1 C2 121.2(6) . . ?
C6 C1 C7 120.3(8) . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 C8 120.4(6) . . ?
C3 C2 C8 120.4(6) . . ?
C2 C3 C9 119.8(6) . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 C9 119.9(6) . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 C10 120.3(7) . . ?
C5 C4 C10 120.1(7) . . ?
C4 C5 C11 119.0(8) . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 C11 121.0(8) . . ?
C1 C6 C12 120.2(8) . . ?
C5 C6 C1 119.8(7) . . ?
C5 C6 C12 120.0(8) . . ?
N1 C7 C1 114.2(6) . . ?
N1 C7 H7C 108.7 . . ?
N1 C7 H7D 108.7 . . ?
C1 C7 H7C 108.7 . . ?
C1 C7 H7D 108.7 . . ?
H7C C7 H7D 107.6 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C3 114.2(5) . . ?
N2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C3 C9 H9A 108.7 . . ?
C3 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C5 113.2(6) . . ?
N3 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C5 C11 H11A 108.9 . . ?
C5 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 119.1 . . ?
C14 C13 N1 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(6) . . ?
C15 C14 H14 119.5 . . ?
O1 C15 C14 123.5(6) . . ?
O1 C15 C16 121.2(7) . . ?
C14 C15 C16 115.3(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.8 . . ?
N1 C17 C16 122.1(7) . . ?
N1 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N2 C18 H18 119.2 . . ?
N2 C18 C19 121.6(6) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
O2 C20 C19 121.1(6) . . ?
O2 C20 C21 123.3(5) . . ?
C21 C20 C19 115.6(6) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
N2 C22 C21 122.0(6) . . ?
N2 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N3 C23 H23 118.8 . . ?
N3 C23 C24 122.4(7) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(7) . . ?
C25 C24 H24 119.2 . . ?
O3 C25 C24 123.5(7) . . ?
O3 C25 C26 122.2(6) . . ?
C24 C25 C26 114.3(6) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(7) . . ?
C27 C26 H26 119.0 . . ?
N3 C27 H27 119.1 . . ?
C26 C27 N3 121.9(7) . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C34 119.7(7) . . ?
C33 C28 C29 120.9(7) . . ?
C33 C28 C34 119.4(7) . . ?
C28 C29 C35 120.8(7) . . ?
C30 C29 C28 120.2(7) . . ?
C30 C29 C35 118.9(7) . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 C36 121.4(9) . . ?
C31 C30 C36 117.7(9) . . ?
C30 C31 C37 121.2(7) . . ?
C32 C31 C30 118.6(7) . . ?
C32 C31 C37 120.2(8) . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 C38 119.2(7) . . ?
C33 C32 C38 120.3(7) . . ?
C28 C33 C32 119.3(5) . . ?
C28 C33 C39 121.3(9) . . ?
C32 C33 C39 119.4(9) . . ?
N4 C34 C28 115.0(5) . . ?
N4 C34 H34A 108.5 . . ?
N4 C34 H34B 108.5 . . ?
C28 C34 H34A 108.5 . . ?
C28 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 C30 115.5(5) . . ?
N6 C36 H36A 108.4 . . ?
N6 C36 H36B 108.4 . . ?
C30 C36 H36A 108.4 . . ?
C30 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C32 114.2(6) . . ?
N5 C38 H38A 108.7 . . ?
N5 C38 H38B 108.7 . . ?
C32 C38 H38A 108.7 . . ?
C32 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40 119.4 . . ?
N4 C40 C41 121.1(6) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(6) . . ?
C42 C41 H41 119.7 . . ?
O4 C42 C41 122.4(5) . . ?
O4 C42 C43 121.8(6) . . ?
C43 C42 C41 115.8(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
N4 C44 C43 121.8(6) . . ?
N4 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
N6 C45 H45 119.4 . . ?
N6 C45 C46 121.2(6) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.5(6) . . ?
C47 C46 H46 119.2 . . ?
O6 C47 C46 122.5(7) . . ?
O6 C47 C48 122.1(7) . . ?
C46 C47 C48 115.4(6) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(6) . . ?
C49 C48 H48 119.5 . . ?
N6 C49 C48 121.0(6) . . ?
N6 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
N5 C50 H50 119.1 . . ?
C51 C50 N5 121.7(6) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(6) . . ?
C52 C51 H51 119.5 . . ?
O5 C52 C51 121.9(6) . . ?
O5 C52 C53 122.4(6) . . ?
C53 C52 C51 115.6(6) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.1(6) . . ?
C54 C53 H53 119.5 . . ?
N5 C54 H54 119.5 . . ?
C53 C54 N5 121.0(6) . . ?
C53 C54 H54 119.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O8 C56 C55 118.2(10) . . ?
O8 C56 C57 121.0(13) . . ?
C57 C56 C55 120.7(12) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H9C O9 H9D 104.4 . . ?
H10D O10 H10E 104.5 . . ?
H11C O11 H11D 104.6 . . ?
H12D O12 H12E 104.6 . . ?
H13A O13 H13B 104.4 . . ?
H14A O14 H14B 104.5 . . ?
H15A O15 H15B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C15 C14 40.5(9) . . . . ?
Dy1 O1 C15 C16 -141.1(6) . . . . ?
Dy1 O2 C20 C19 -170.8(7) 1_565 . . . ?
Dy1 O2 C20 C21 9.0(13) 1_565 . . . ?
Dy1 O3 C25 C24 -145.1(8) 2_756 . . . ?
Dy1 O3 C25 C26 34.7(14) 2_756 . . . ?
Dy1 O4 C42 C41 13.2(14) . . . . ?
Dy1 O4 C42 C43 -164.7(7) . . . . ?
Dy1 O5 C52 C51 46.7(9) 1_565 . . . ?
Dy1 O5 C52 C53 -131.9(6) 1_565 . . . ?
Dy1 O6 C47 C46 63.0(12) 2_756 . . . ?
Dy1 O6 C47 C48 -119.2(9) 2_756 . . . ?
O1 C15 C16 C17 177.7(7) . . . . ?
O2 C20 C21 C22 -176.9(7) . . . . ?
O3 C25 C26 C27 -179.8(7) . . . . ?
O4 C42 C43 C44 176.6(6) . . . . ?
O5 C52 C53 C54 172.2(7) . . . . ?
O6 C47 C48 C49 -175.8(9) . . . . ?
N1 C13 C14 C15 -2.6(10) . . . . ?
N2 C18 C19 C20 1.3(13) . . . . ?
N3 C23 C24 C25 0.8(14) . . . . ?
N4 C40 C41 C42 -1.0(10) . . . . ?
N5 C50 C51 C52 -1.1(10) . . . . ?
N6 C45 C46 C47 -0.4(11) . . . . ?
C1 C2 C3 C4 -2.8(9) . . . . ?
C1 C2 C3 C9 174.6(6) . . . . ?
C2 C1 C6 C5 2.9(10) . . . . ?
C2 C1 C6 C12 -179.0(7) . . . . ?
C2 C1 C7 N1 -116.1(9) . . . . ?
C2 C3 C4 C5 2.9(11) . . . . ?
C2 C3 C4 C10 -175.7(6) . . . . ?
C2 C3 C9 N2 77.3(8) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C3 C4 C5 C11 176.5(6) . . . . ?
C4 C3 C9 N2 -105.3(7) . . . . ?
C4 C5 C6 C1 -2.9(11) . . . . ?
C4 C5 C6 C12 179.1(7) . . . . ?
C4 C5 C11 N3 85.9(10) . . . . ?
C6 C1 C2 C3 -0.1(10) . . . . ?
C6 C1 C2 C8 -179.6(6) . . . . ?
C6 C1 C7 N1 65.7(11) . . . . ?
C6 C5 C11 N3 -97.6(9) . . . . ?
C7 N1 C13 C14 -179.4(8) . . . . ?
C7 N1 C17 C16 -179.1(8) . . . . ?
C7 C1 C2 C3 -178.3(6) . . . . ?
C7 C1 C2 C8 2.2(10) . . . . ?
C7 C1 C6 C5 -178.9(7) . . . . ?
C7 C1 C6 C12 -0.8(10) . . . . ?
C8 C2 C3 C4 176.7(6) . . . . ?
C8 C2 C3 C9 -5.9(9) . . . . ?
C9 N2 C18 C19 -174.5(7) . . . . ?
C9 N2 C22 C21 174.5(7) . . . . ?
C9 C3 C4 C5 -174.6(7) . . . . ?
C9 C3 C4 C10 6.8(10) . . . . ?
C10 C4 C5 C6 178.6(6) . . . . ?
C10 C4 C5 C11 -4.9(11) . . . . ?
C11 N3 C23 C24 173.6(8) . . . . ?
C11 N3 C27 C26 -174.0(7) . . . . ?
C11 C5 C6 C1 -179.3(6) . . . . ?
C11 C5 C6 C12 2.6(11) . . . . ?
C13 N1 C7 C1 -152.3(8) . . . . ?
C13 N1 C17 C16 3.5(12) . . . . ?
C13 C14 C15 O1 -176.2(6) . . . . ?
C13 C14 C15 C16 5.3(10) . . . . ?
C14 C15 C16 C17 -3.8(11) . . . . ?
C15 C16 C17 N1 -0.5(13) . . . . ?
C17 N1 C7 C1 30.4(13) . . . . ?
C17 N1 C13 C14 -2.0(10) . . . . ?
C18 N2 C9 C3 -143.8(7) . . . . ?
C18 N2 C22 C21 -0.4(11) . . . . ?
C18 C19 C20 O2 177.0(7) . . . . ?
C18 C19 C20 C21 -2.8(11) . . . . ?
C19 C20 C21 C22 2.9(10) . . . . ?
C20 C21 C22 N2 -1.4(11) . . . . ?
C22 N2 C9 C3 41.4(9) . . . . ?
C22 N2 C18 C19 0.5(12) . . . . ?
C23 N3 C11 C5 26.2(12) . . . . ?
C23 N3 C27 C26 1.6(11) . . . . ?
C23 C24 C25 O3 179.8(8) . . . . ?
C23 C24 C25 C26 0.0(12) . . . . ?
C24 C25 C26 C27 0.0(11) . . . . ?
C25 C26 C27 N3 -0.8(12) . . . . ?
C27 N3 C11 C5 -158.6(8) . . . . ?
C27 N3 C23 C24 -1.6(12) . . . . ?
C28 C29 C30 C31 -1.1(9) . . . . ?
C28 C29 C30 C36 173.6(6) . . . . ?
C29 C28 C33 C32 -2.1(9) . . . . ?
C29 C28 C33 C39 176.3(6) . . . . ?
C29 C28 C34 N4 -86.6(8) . . . . ?
C29 C30 C31 C32 0.6(9) . . . . ?
C29 C30 C31 C37 -177.7(7) . . . . ?
C29 C30 C36 N6 101.8(9) . . . . ?
C30 C31 C32 C33 -0.9(10) . . . . ?
C30 C31 C32 C38 175.2(6) . . . . ?
C31 C30 C36 N6 -83.4(10) . . . . ?
C31 C32 C33 C28 1.6(9) . . . . ?
C31 C32 C33 C39 -176.8(6) . . . . ?
C31 C32 C38 N5 86.8(9) . . . . ?
C33 C28 C29 C30 1.8(10) . . . . ?
C33 C28 C29 C35 -175.3(6) . . . . ?
C33 C28 C34 N4 96.8(7) . . . . ?
C33 C32 C38 N5 -97.1(7) . . . . ?
C34 N4 C40 C41 176.2(6) . . . . ?
C34 N4 C44 C43 -175.6(6) . . . . ?
C34 C28 C29 C30 -174.8(6) . . . . ?
C34 C28 C29 C35 8.1(10) . . . . ?
C34 C28 C33 C32 174.5(6) . . . . ?
C34 C28 C33 C39 -7.1(9) . . . . ?
C35 C29 C30 C31 176.1(7) . . . . ?
C35 C29 C30 C36 -9.2(9) . . . . ?
C36 N6 C45 C46 -176.1(7) . . . . ?
C36 N6 C49 C48 177.0(10) . . . . ?
C36 C30 C31 C32 -174.2(6) . . . . ?
C36 C30 C31 C37 7.5(9) . . . . ?
C37 C31 C32 C33 177.4(6) . . . . ?
C37 C31 C32 C38 -6.5(11) . . . . ?
C38 N5 C50 C51 173.0(6) . . . . ?
C38 N5 C54 C53 -172.9(7) . . . . ?
C38 C32 C33 C28 -174.5(6) . . . . ?
C38 C32 C33 C39 7.2(9) . . . . ?
C40 N4 C34 C28 -1.8(9) . . . . ?
C40 N4 C44 C43 1.7(9) . . . . ?
C40 C41 C42 O4 -175.9(6) . . . . ?
C40 C41 C42 C43 2.1(9) . . . . ?
C41 C42 C43 C44 -1.4(9) . . . . ?
C42 C43 C44 N4 -0.5(10) . . . . ?
C44 N4 C34 C28 175.5(6) . . . . ?
C44 N4 C40 C41 -1.0(10) . . . . ?
C45 N6 C36 C30 173.4(8) . . . . ?
C45 N6 C49 C48 0.6(14) . . . . ?
C45 C46 C47 O6 177.0(7) . . . . ?
C45 C46 C47 C48 -1.0(11) . . . . ?
C46 C47 C48 C49 2.2(13) . . . . ?
C47 C48 C49 N6 -2.0(16) . . . . ?
C49 N6 C36 C30 -3.1(14) . . . . ?
C49 N6 C45 C46 0.6(11) . . . . ?
C50 N5 C38 C32 -177.2(6) . . . . ?
C50 N5 C54 C53 4.3(11) . . . . ?
C50 C51 C52 O5 -172.3(6) . . . . ?
C50 C51 C52 C53 6.3(10) . . . . ?
C51 C52 C53 C54 -6.4(10) . . . . ?
C52 C53 C54 N5 1.2(12) . . . . ?
C54 N5 C38 C32 0.0(10) . . . . ?
C54 N5 C50 C51 -4.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.978(9)
2 0.022(9)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-TTPDyF3
_database_code_depnum_ccdc_archive 'CCDC 2477355'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H56 Dy N6 O7, 3(C1 F3 O3 S1), 2(H2 O)'
_chemical_formula_sum            'C57 H60 Dy F9 N6 O18 S3'
_chemical_formula_weight         1546.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.8029(12)
_cell_length_b                   20.6147(14)
_cell_length_c                   17.7986(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.797(2)
_cell_angle_gamma                90
_cell_volume                     6813.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6309
_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            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19333
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                5267
_reflns_number_total             6214
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     1104
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0826
_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)+(0.1434P)²+100.2714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 S1-O5 = S1-O6 = S1-O7 = S1A-O5A = S1A-O7A = S1A-O6A = S2-O9 = S2-O10 = S2-O8 =
  S2A-O8A = S2A-O10A = S2A-O9A
 1.445 with sigma of 0.01
 F1-C28 = F2-C28 = F3-C28 = F3A-C28A = F1A-C28A = F2A-C28A = F5A-C29A = F6A-
 C29A = F4A-C29A = F4-C29 = F6-C29 = F5-C29
 1.3384 with sigma of 0.01
 S2-C29 = S2A-C29A = S1A-C28A = S1-C28
 1.8513 with sigma of 0.01
 O7A-C28A = O5A-C28A = O6A-C28A
 2.5814 with sigma of 0.02
 O7-C28 = O6-C28 = O5-C28
 2.5814 with sigma of 0.02
 O10A-C29A = O9A-C29A = O8A-C29A
 2.5814 with sigma of 0.02
 O10-C29 = O8-C29 = O9-C29
 2.5814 with sigma of 0.02
 S2-F4 = S2-F6 = S2-F5
 2.658 with sigma of 0.02
 S2A-F4A = S2A-F6A = S2A-F5A
 2.658 with sigma of 0.02
 S1A-F1A = S1A-F3A = S1A-F2A
 2.658 with sigma of 0.02
 S1-F2 = S1-F1 = S1-F3
 2.658 with sigma of 0.02
 O8A-O9A \\sim O8A-O10A \\sim O9A-O10A
 with sigma of 0.02
 O5-O6 \\sim O5-O7 \\sim O6-O7
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
 O5A-O6A \\sim O5A-O7A \\sim O6A-O7A
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.02
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.02
 O8-O9 \\sim O8-O10 \\sim O9-O10
 with sigma of 0.02
 N1-C7 \\sim N1A-C7
 with sigma of 0.02
 O1-C15 \\sim O1A-C15A
 with sigma of 0.02
 Dy1-O1 \\sim Dy1-O1A
 with sigma of 0.02
 Dy1-H4B \\sim Dy1-H4A
 with sigma of 0.02
3. Rigid bond restraints
 Dy1, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
S1A \\sim O5A \\sim O6A \\sim O7A \\sim C28A \\sim F1A \\sim F2A \\sim F3A
\\sim S1 \\sim O5 \\sim O6 \\sim O7 \\sim C28 \\sim F1 \\sim F2 \\sim F3:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2A \\sim O9A \\sim O8A \\sim O10A \\sim C29A \\sim F4A \\sim F5A \\sim F6A
\\sim S2 \\sim O8 \\sim O9 \\sim O10 \\sim C29 \\sim F4 \\sim F5 \\sim F6:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim N1 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim O1A \\sim
N1A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Dy1 \\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O11A) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 S2, O8, O9, O10, C29, F4, F5, F6, S2A, O9A, O8A, O10A, C29A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S1A, O5A, O6A, O7A, C28A, F1A, F2A, F3A, S1, O5, O6, O7, C28, F1, F2, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Dy1, O1, N1, C7, C13, C14, C15, C16, C17, O1A, N1A, C13A, C14A, C15A, C16A,
 C17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Dy1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(O9A)=Sof(S2A)=Sof(O8A)=Sof(O10A)=Sof(C29A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-
 FVAR(1)
 Sof(S2)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(C29)=FVAR(1)
 Sof(H7BC)=Sof(H7BD)=Sof(O1A)=Sof(N1A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(2)
 Sof(O1)=Sof(N1)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17)=Sof(H7AA)=Sof(H7AB)=FVAR(2)
 Sof(O11A)=Sof(H11E)=Sof(H11F)=1-FVAR(3)
 Sof(O11)=Sof(H11C)=Sof(H11D)=FVAR(3)
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5) S1(0.35) F1(0.35) F2(0.35) F3(0.35)
 O5(0.35) O6(0.35) O7(0.35) C28(0.35) O5A(0.15) S1A(0.15) O6A(0.15) O7A(0.15)
 C28A(0.15) F1A(0.15) F2A(0.15) F3A(0.15)
7.a Riding coordinates:
 O4(H4A,H4B), O11(H11C,H11D), O11A(H11E,H11F)
7.b Secondary CH2 refined with riding coordinates:
 C7(H7BC,H7BD), C7(H7AA,H7AB), C9(H9A,H9B), C11(H11A,H11B)
7.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C13A(H13A), C14A(H14A),
 C16A(H16A), C17A(H17A)
7.d Fitted hexagon refined as free rotating group:
 N1(C13,C14,C15,C16,C17), N1A(C13A,C14A,C15A,C16A,C17A)
7.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.5000 0.21243(2) 0.7500 0.0300(2) Uani 1 2 d DS TU P . .
O1 O 0.5375(10) 0.2839(9) 0.6859(11) 0.061(3) Uani 0.506(16) 1 d D U P A 1
O2 O 0.6033(3) 0.7848(3) 0.3715(4) 0.0400(15) Uani 1 1 d . . . . .
O3 O 0.9542(4) 0.3739(3) 0.2907(4) 0.0430(15) Uani 1 1 d . . . . .
O4 O 0.4972(17) 0.3293(6) 0.7326(14) 0.072(6) Uani 0.5 1 d . U P A -1
H4A H 0.5185 0.3489 0.7067 0.109 Uiso 0.5 1 d DR U P A -1
H4B H 0.4771 0.3604 0.7476 0.109 Uiso 0.5 1 d DR U P A -1
N1 N 0.6044(12) 0.3644(11) 0.5231(12) 0.052(3) Uani 0.506(16) 1 d DG U P A 1
C13 C 0.6524(9) 0.3296(13) 0.5929(14) 0.056(3) Uani 0.506(16) 1 d G U P A 1
H13 H 0.7011 0.3248 0.6031 0.067 Uiso 0.506(16) 1 calc R U P A 1
C14 C 0.6292(9) 0.3019(11) 0.6475(11) 0.060(3) Uani 0.506(16) 1 d G U P A 1
H14 H 0.6620 0.2782 0.6952 0.072 Uiso 0.506(16) 1 calc R U P A 1
C15 C 0.5579(9) 0.3090(10) 0.6325(10) 0.060(3) Uani 0.506(16) 1 d DG U P A 1
C16 C 0.5099(8) 0.3437(10) 0.5628(11) 0.061(3) Uani 0.506(16) 1 d G U P A 1
H16 H 0.4612 0.3485 0.5525 0.073 Uiso 0.506(16) 1 calc R U P A 1
C17 C 0.5332(11) 0.3714(9) 0.5081(9) 0.059(3) Uani 0.506(16) 1 d G U P A 1
H17 H 0.5004 0.3951 0.4604 0.070 Uiso 0.506(16) 1 calc R U P A 1
N2 N 0.7206(4) 0.6462(3) 0.5404(5) 0.0340(16) Uani 1 1 d . . . . .
N3 N 0.9088(4) 0.4016(4) 0.4893(5) 0.0342(16) Uani 1 1 d . . . . .
C1 C 0.6961(5) 0.4311(4) 0.5027(5) 0.0342(19) Uani 1 1 d . . . . .
C2 C 0.6963(5) 0.4928(4) 0.5344(5) 0.0334(18) Uani 1 1 d . . . . .
C3 C 0.7600(5) 0.5297(4) 0.5683(5) 0.0306(17) Uani 1 1 d . . . . .
C4 C 0.8245(5) 0.5045(4) 0.5715(5) 0.0318(18) Uani 1 1 d . . . . .
C5 C 0.8236(5) 0.4400(4) 0.5459(5) 0.0322(18) Uani 1 1 d . . . . .
C6 C 0.7600(5) 0.4035(4) 0.5102(5) 0.0322(18) Uani 1 1 d . . . . .
C7 C 0.6263(5) 0.3944(5) 0.4630(6) 0.047(2) Uani 1 1 d D U . . .
H7BC H 0.5869 0.4251 0.4305 0.056 Uiso 0.494(16) 1 calc R U P A 2
H7BD H 0.6287 0.3624 0.4228 0.056 Uiso 0.494(16) 1 calc R U P A 2
H7AA H 0.5877 0.4244 0.4263 0.056 Uiso 0.506(16) 1 calc R U P A 1
H7AB H 0.6304 0.3599 0.4267 0.056 Uiso 0.506(16) 1 calc R U P A 1
C8 C 0.6274(6) 0.5211(6) 0.5296(8) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.6387 0.5594 0.5660 0.083 Uiso 1 1 calc R U . . .
H8B H 0.6034 0.4886 0.5484 0.083 Uiso 1 1 calc R U . . .
H8C H 0.5955 0.5336 0.4714 0.083 Uiso 1 1 calc R U . . .
C9 C 0.7623(6) 0.5959(4) 0.6050(6) 0.043(2) Uani 1 1 d . . . . .
H9A H 0.7427 0.5930 0.6463 0.052 Uiso 1 1 calc R U . . .
H9B H 0.8131 0.6101 0.6356 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8906(6) 0.5460(6) 0.5992(9) 0.060(3) Uani 1 1 d . . . . .
H10A H 0.8763 0.5913 0.5842 0.090 Uiso 1 1 calc R U . . .
H10B H 0.9192 0.5314 0.5711 0.090 Uiso 1 1 calc R U . . .
H10C H 0.9195 0.5424 0.6603 0.090 Uiso 1 1 calc R U . . .
C11 C 0.8941(5) 0.4087(5) 0.5636(6) 0.041(2) Uani 1 1 d . . . . .
H11A H 0.9334 0.4346 0.6069 0.049 Uiso 1 1 calc R U . . .
H11B H 0.8955 0.3651 0.5876 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7616(6) 0.3359(5) 0.4788(7) 0.049(2) Uani 1 1 d . . . . .
H12A H 0.7838 0.3063 0.5267 0.073 Uiso 1 1 calc R U . . .
H12B H 0.7898 0.3359 0.4470 0.073 Uiso 1 1 calc R U . . .
H12C H 0.7124 0.3216 0.4420 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7005(5) 0.7003(4) 0.5668(6) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.7135 0.7057 0.6249 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6616(5) 0.7472(4) 0.5108(7) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.6483 0.7849 0.5311 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6404(5) 0.7418(4) 0.4238(6) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.6649(5) 0.6844(4) 0.4005(6) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.6543 0.6780 0.3432 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7026(5) 0.6388(5) 0.4574(6) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.7169 0.6006 0.4392 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8719(6) 0.4330(5) 0.4169(7) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.8343 0.4615 0.4120 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8860(6) 0.4260(5) 0.3490(7) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.8591 0.4498 0.2988 0.054 Uiso 1 1 calc R U . . .
C25 C 0.9409(5) 0.3828(5) 0.3546(6) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.9796(6) 0.3518(6) 0.4327(7) 0.056(3) Uani 1 1 d . . . . .
H26 H 1.0189 0.3243 0.4409 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9617(5) 0.3607(6) 0.4964(7) 0.054(3) Uani 1 1 d . . . . .
H27 H 0.9872 0.3374 0.5474 0.065 Uiso 1 1 calc R U . . .
S1 S 0.6364(8) 0.4047(6) 0.2356(9) 0.129(4) Uani 0.35 1 d D U P B 1
F1 F 0.6941(9) 0.5080(10) 0.3343(11) 0.079(5) Uani 0.35 1 d D U P B 1
F2 F 0.5742(5) 0.5097(5) 0.2287(7) 0.019(2) Uani 0.35 1 d D U P B 1
F3 F 0.6712(12) 0.5187(12) 0.2013(15) 0.117(6) Uani 0.35 1 d D U P B 1
O5 O 0.6174(18) 0.3837(14) 0.3002(17) 0.141(8) Uani 0.35 1 d D U P B 1
O6 O 0.5777(14) 0.4009(14) 0.1515(13) 0.146(10) Uani 0.35 1 d D U P B 1
O7 O 0.7048(12) 0.3850(13) 0.245(2) 0.133(8) Uani 0.35 1 d D U P B 1
C28 C 0.6450(7) 0.4944(7) 0.2535(10) 0.089(4) Uani 0.35 1 d D U P B 1
S2 S 0.8591(3) 0.3005(3) 0.7718(3) 0.0968(18) Uani 0.815(8) 1 d D U P C 1
F4 F 0.8700(8) 0.4000(7) 0.8689(7) 0.151(5) Uani 0.815(8) 1 d D U P C 1
F5 F 0.8025(7) 0.4182(7) 0.7351(8) 0.130(5) Uani 0.815(8) 1 d D U P C 1
F6 F 0.9180(7) 0.4140(7) 0.7804(9) 0.137(5) Uani 0.815(8) 1 d D U P C 1
O8 O 0.8479(8) 0.3000(7) 0.6869(6) 0.108(4) Uani 0.815(8) 1 d D U P C 1
O9 O 0.7971(7) 0.2805(8) 0.7835(10) 0.131(5) Uani 0.815(8) 1 d D U P C 1
O10 O 0.9260(7) 0.2784(7) 0.8370(8) 0.121(6) Uani 0.815(8) 1 d D U P C 1
C29 C 0.8627(7) 0.3890(5) 0.7920(8) 0.116(4) Uani 0.815(8) 1 d D U P C 1
O11 O 0.535(2) 0.2824(17) 0.329(3) 0.125(15) Uani 0.46(4) 1 d . U P D 1
H11C H 0.5256 0.3187 0.3016 0.188 Uiso 0.46(4) 1 d R U P D 1
H11D H 0.4937 0.2710 0.3274 0.188 Uiso 0.46(4) 1 d R U P D 1
O9A O 0.881(3) 0.364(2) 0.688(3) 0.129(8) Uani 0.185(8) 1 d D U P C 2
S2A S 0.8559(15) 0.3920(13) 0.7444(16) 0.120(4) Uani 0.185(8) 1 d D U P C 2
O8A O 0.786(2) 0.423(2) 0.706(3) 0.124(9) Uani 0.185(8) 1 d D U P C 2
O10A O 0.910(3) 0.422(2) 0.820(2) 0.134(8) Uani 0.185(8) 1 d D U P C 2
C29A C 0.8353(17) 0.3176(15) 0.7889(19) 0.114(4) Uani 0.185(8) 1 d D U P C 2
F4A F 0.896(2) 0.291(2) 0.848(3) 0.115(8) Uani 0.185(8) 1 d D U P C 2
F5A F 0.801(3) 0.2736(17) 0.728(3) 0.119(8) Uani 0.185(8) 1 d D U P C 2
F6A F 0.793(3) 0.334(2) 0.825(3) 0.122(7) Uani 0.185(8) 1 d D U P C 2
O5A O 0.673(2) 0.4142(14) 0.304(3) 0.104(7) Uani 0.15 1 d D U P E 2
S1A S 0.6754(10) 0.4805(11) 0.2817(14) 0.091(4) Uani 0.15 1 d D U P E 2
O6A O 0.6986(19) 0.488(3) 0.218(2) 0.072(7) Uani 0.15 1 d D U P E 2
O7A O 0.7114(18) 0.523(2) 0.352(2) 0.070(8) Uani 0.15 1 d D U P E 2
C28A C 0.5801(11) 0.5064(9) 0.2322(13) 0.060(5) Uani 0.15 1 d D U P E 2
F1A F 0.5509(13) 0.4943(12) 0.2849(15) 0.030(5) Uani 0.15 1 d D U P E 2
F2A F 0.5413(13) 0.4742(13) 0.1598(14) 0.046(5) Uani 0.15 1 d D U P E 2
F3A F 0.5737(12) 0.5704(9) 0.2141(14) 0.020(4) Uani 0.15 1 d D U P E 2
O1A O 0.5642(9) 0.2500(10) 0.6857(11) 0.059(3) Uani 0.494(16) 1 d D U P A 2
N1A N 0.6088(12) 0.3605(11) 0.5229(12) 0.053(3) Uani 0.494(16) 1 d DG U P A 2
C13A C 0.6642(9) 0.3367(14) 0.5968(15) 0.059(3) Uani 0.494(16) 1 d G U P A 2
H13A H 0.7129 0.3464 0.6103 0.071 Uiso 0.494(16) 1 calc R U P A 2
C14A C 0.6484(8) 0.2986(11) 0.6508(11) 0.059(3) Uani 0.494(16) 1 d G U P A 2
H14A H 0.6862 0.2823 0.7013 0.071 Uiso 0.494(16) 1 calc R U P A 2
C15A C 0.5772(10) 0.2844(10) 0.6309(10) 0.061(3) Uani 0.494(16) 1 d DG U P A 2
C16A C 0.5218(8) 0.3083(11) 0.5570(11) 0.060(3) Uani 0.494(16) 1 d G U P A 2
H16A H 0.4731 0.2986 0.5435 0.072 Uiso 0.494(16) 1 calc R U P A 2
C17A C 0.5376(10) 0.3463(10) 0.5030(9) 0.057(3) Uani 0.494(16) 1 d G U P A 2
H17A H 0.4998 0.3626 0.4525 0.068 Uiso 0.494(16) 1 calc R U P A 2
O11A O 0.5763(15) 0.2538(12) 0.3839(17) 0.102(10) Uani 0.54(4) 1 d . U P D 2
H11E H 0.5923 0.2373 0.3505 0.153 Uiso 0.54(4) 1 d R U P D 2
H11F H 0.5319 0.2406 0.3633 0.153 Uiso 0.54(4) 1 d R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.209(11) 2_656 ?
Dy1 O1 2.209(11) . ?
Dy1 O2 2.259(7) 6_566 ?
Dy1 O2 2.259(7) 5_666 ?
Dy1 O3 2.286(6) 7_656 ?
Dy1 O3 2.286(6) 8_456 ?
Dy1 O4 2.426(13) . ?
Dy1 O1A 2.252(12) . ?
Dy1 O1A 2.252(12) 2_656 ?
O1 O4 1.70(3) . ?
O1 C15 1.310(14) . ?
O2 Dy1 2.259(7) 5_666 ?
O2 C20 1.266(11) . ?
O3 Dy1 2.286(6) 7_656 ?
O3 C25 1.299(11) . ?
O4 H4A 0.8701 . ?
O4 H4B 0.8700 . ?
N1 C13 1.3900 . ?
N1 C17 1.3900 . ?
N1 C7 1.474(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
N2 C9 1.499(11) . ?
N2 C18 1.347(10) . ?
N2 C22 1.359(12) . ?
N3 C11 1.491(11) . ?
N3 C23 1.334(13) . ?
N3 C27 1.346(12) . ?
C1 C2 1.392(13) . ?
C1 C6 1.397(13) . ?
C1 C7 1.502(12) . ?
C2 C3 1.406(13) . ?
C2 C8 1.513(13) . ?
C3 C4 1.417(12) . ?
C3 C9 1.505(12) . ?
C4 C5 1.403(12) . ?
C4 C10 1.502(13) . ?
C5 C6 1.400(12) . ?
C5 C11 1.501(12) . ?
C6 C12 1.508(12) . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 N1A 1.451(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.363(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(14) . ?
C20 C21 1.421(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.343(13) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.373(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.415(13) . ?
C25 C26 1.408(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.355(15) . ?
C27 H27 0.9500 . ?
S1 O5 1.442(10) . ?
S1 O6 1.446(10) . ?
S1 O7 1.416(10) . ?
S1 C28 1.870(10) . ?
F1 C28 1.366(10) . ?
F2 C28 1.371(10) . ?
F3 C28 1.368(10) . ?
S2 O8 1.420(8) . ?
S2 O9 1.457(9) . ?
S2 O10 1.427(9) . ?
S2 C29 1.854(9) . ?
F4 C29 1.326(9) . ?
F5 C29 1.346(9) . ?
F6 C29 1.359(10) . ?
O11 H11C 0.8699 . ?
O11 H11D 0.8700 . ?
O9A S2A 1.447(10) . ?
S2A O8A 1.449(10) . ?
S2A O10A 1.450(11) . ?
S2A C29A 1.864(10) . ?
C29A F4A 1.345(11) . ?
C29A F5A 1.346(10) . ?
C29A F6A 1.343(10) . ?
O5A S1A 1.433(10) . ?
S1A O6A 1.430(10) . ?
S1A O7A 1.428(10) . ?
S1A C28A 1.849(10) . ?
C28A F1A 1.350(10) . ?
C28A F2A 1.347(10) . ?
C28A F3A 1.349(10) . ?
O1A C15A 1.329(14) . ?
N1A C13A 1.3900 . ?
N1A C17A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
O11A H11E 0.8705 . ?
O11A H11F 0.8695 . ?

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 O1 96.4(11) 2_656 . ?
O1 Dy1 O2 83.9(5) . 5_666 ?
O1 Dy1 O2 94.1(5) 2_656 5_666 ?
O1 Dy1 O2 94.1(5) . 6_566 ?
O1 Dy1 O2 83.9(5) 2_656 6_566 ?
O1 Dy1 O3 93.5(6) 2_656 8_456 ?
O1 Dy1 O3 167.8(5) . 8_456 ?
O1 Dy1 O3 93.5(6) . 7_656 ?
O1 Dy1 O3 167.8(5) 2_656 7_656 ?
O1 Dy1 O4 53.8(8) 2_656 . ?
O1 Dy1 O4 42.8(8) . . ?
O2 Dy1 O2 177.1(3) 6_566 5_666 ?
O2 Dy1 O3 94.0(2) 5_666 7_656 ?
O2 Dy1 O3 94.0(2) 6_566 8_456 ?
O2 Dy1 O3 88.3(2) 6_566 7_656 ?
O2 Dy1 O3 88.3(2) 5_666 8_456 ?
O2 Dy1 O4 84.0(7) 5_666 . ?
O2 Dy1 O4 93.1(7) 6_566 . ?
O3 Dy1 O3 77.7(4) 8_456 7_656 ?
O3 Dy1 O4 145.5(7) 8_456 . ?
O3 Dy1 O4 136.3(6) 7_656 . ?
O1A Dy1 O2 87.2(5) 2_656 5_666 ?
O1A Dy1 O2 91.8(5) . 5_666 ?
O1A Dy1 O2 91.8(5) 2_656 6_566 ?
O1A Dy1 O2 87.2(5) . 6_566 ?
O1A Dy1 O3 71.3(6) 2_656 8_456 ?
O1A Dy1 O3 71.3(6) . 7_656 ?
O1A Dy1 O3 148.9(6) . 8_456 ?
O1A Dy1 O3 148.9(6) 2_656 7_656 ?
O1A Dy1 O1A 139.8(11) . 2_656 ?
O4 O1 Dy1 75.4(8) . . ?
C15 O1 Dy1 160.6(16) . . ?
C15 O1 O4 122.0(15) . . ?
C20 O2 Dy1 136.3(6) . 5_666 ?
C25 O3 Dy1 132.2(6) . 7_656 ?
Dy1 O4 H4A 122.7 . . ?
Dy1 O4 H4B 132.8 . . ?
O1 O4 Dy1 61.8(6) . . ?
O1 O4 H4A 61.1 . . ?
O1 O4 H4B 164.8 . . ?
H4A O4 H4B 104.5 . . ?
C13 N1 C17 120.0 . . ?
C13 N1 C7 122.2(15) . . ?
C17 N1 C7 117.8(15) . . ?
N1 C13 H13 120.0 . . ?
C14 C13 N1 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
O1 C15 C14 119.0(14) . . ?
O1 C15 C16 120.9(14) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
N1 C17 H17 120.0 . . ?
C16 C17 N1 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 N2 C9 117.9(8) . . ?
C18 N2 C22 119.7(8) . . ?
C22 N2 C9 122.4(7) . . ?
C23 N3 C11 123.4(7) . . ?
C23 N3 C27 119.0(8) . . ?
C27 N3 C11 117.7(8) . . ?
C2 C1 C6 120.3(8) . . ?
C2 C1 C7 118.5(9) . . ?
C6 C1 C7 121.1(9) . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 C8 120.0(9) . . ?
C3 C2 C8 120.2(8) . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 C9 121.0(8) . . ?
C4 C3 C9 118.1(8) . . ?
C3 C4 C10 121.0(8) . . ?
C5 C4 C3 117.4(8) . . ?
C5 C4 C10 121.6(8) . . ?
C4 C5 C11 118.1(8) . . ?
C6 C5 C4 121.9(8) . . ?
C6 C5 C11 119.9(8) . . ?
C1 C6 C5 119.3(8) . . ?
C1 C6 C12 121.3(9) . . ?
C5 C6 C12 119.3(8) . . ?
N1 C7 C1 114.7(11) . . ?
N1 C7 H7AA 108.6 . . ?
N1 C7 H7AB 108.6 . . ?
C1 C7 H7BC 108.8 . . ?
C1 C7 H7BD 108.8 . . ?
C1 C7 H7AA 108.6 . . ?
C1 C7 H7AB 108.6 . . ?
H7BC C7 H7BD 107.7 . . ?
H7AA C7 H7AB 107.6 . . ?
N1A C7 C1 113.9(11) . . ?
N1A C7 H7BC 108.8 . . ?
N1A C7 H7BD 108.8 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C3 113.6(8) . . ?
N2 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
C3 C9 H9A 108.8 . . ?
C3 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C5 115.4(7) . . ?
N3 C11 H11A 108.4 . . ?
N3 C11 H11B 108.4 . . ?
C5 C11 H11A 108.4 . . ?
C5 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C18 H18 119.7 . . ?
N2 C18 C19 120.5(9) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.3(8) . . ?
C20 C19 H19 118.8 . . ?
O2 C20 C19 122.5(8) . . ?
O2 C20 C21 123.3(9) . . ?
C19 C20 C21 114.2(8) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(9) . . ?
C22 C21 H21 119.1 . . ?
N2 C22 H22 119.2 . . ?
C21 C22 N2 121.5(8) . . ?
C21 C22 H22 119.2 . . ?
N3 C23 H23 118.6 . . ?
N3 C23 C24 122.7(9) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(9) . . ?
C25 C24 H24 120.3 . . ?
O3 C25 C24 120.8(9) . . ?
O3 C25 C26 123.2(8) . . ?
C26 C25 C24 116.0(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(9) . . ?
C27 C26 H26 119.5 . . ?
N3 C27 C26 121.8(10) . . ?
N3 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
O5 S1 O6 113.7(11) . . ?
O5 S1 C28 101.5(12) . . ?
O6 S1 C28 101.7(11) . . ?
O7 S1 O5 116.5(11) . . ?
O7 S1 O6 116.1(11) . . ?
O7 S1 C28 104.5(12) . . ?
F1 C28 S1 110.6(11) . . ?
F1 C28 F2 118.5(11) . . ?
F1 C28 F3 107.6(11) . . ?
F2 C28 S1 99.6(9) . . ?
F3 C28 S1 106.5(12) . . ?
F3 C28 F2 113.3(12) . . ?
O8 S2 O9 114.7(8) . . ?
O8 S2 O10 119.7(9) . . ?
O8 S2 C29 100.8(7) . . ?
O9 S2 C29 102.2(8) . . ?
O10 S2 O9 113.3(8) . . ?
O10 S2 C29 102.6(7) . . ?
F4 C29 S2 110.1(9) . . ?
F4 C29 F5 109.5(10) . . ?
F4 C29 F6 112.4(11) . . ?
F5 C29 S2 110.6(9) . . ?
F5 C29 F6 106.2(10) . . ?
F6 C29 S2 107.9(9) . . ?
H11C O11 H11D 104.5 . . ?
O9A S2A O8A 116.4(12) . . ?
O9A S2A O10A 116.5(12) . . ?
O9A S2A C29A 101.1(13) . . ?
O8A S2A O10A 116.5(12) . . ?
O8A S2A C29A 101.1(13) . . ?
O10A S2A C29A 100.8(13) . . ?
F4A C29A S2A 110.8(15) . . ?
F4A C29A F5A 108.6(14) . . ?
F5A C29A S2A 110.6(15) . . ?
F6A C29A S2A 108.9(15) . . ?
F6A C29A F4A 108.8(14) . . ?
F6A C29A F5A 109.2(14) . . ?
O5A S1A C28A 103.9(13) . . ?
O6A S1A O5A 113.1(12) . . ?
O6A S1A C28A 105.4(13) . . ?
O7A S1A O5A 114.4(12) . . ?
O7A S1A O6A 113.4(12) . . ?
O7A S1A C28A 105.5(13) . . ?
F1A C28A S1A 109.7(13) . . ?
F2A C28A S1A 111.4(13) . . ?
F2A C28A F1A 108.1(13) . . ?
F2A C28A F3A 107.6(13) . . ?
F3A C28A S1A 111.4(13) . . ?
F3A C28A F1A 108.6(13) . . ?
C15A O1A Dy1 157.0(15) . . ?
C13A N1A C7 119.3(15) . . ?
C13A N1A C17A 120.0 . . ?
C17A N1A C7 120.3(15) . . ?
N1A C13A H13A 120.0 . . ?
C14A C13A N1A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
O1A C15A C14A 118.2(14) . . ?
O1A C15A C16A 121.8(14) . . ?
C14A C15A C16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
N1A C17A H17A 120.0 . . ?
C16A C17A N1A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
H11E O11A H11F 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C15 C14 -84(5) . . . . ?
Dy1 O1 C15 C16 98(4) . . . . ?
Dy1 O2 C20 C19 -127.1(9) 5_666 . . . ?
Dy1 O2 C20 C21 53.3(13) 5_666 . . . ?
Dy1 O3 C25 C24 -152.1(8) 7_656 . . . ?
Dy1 O3 C25 C26 28.8(14) 7_656 . . . ?
Dy1 O1A C15A C14A 157(3) . . . . ?
Dy1 O1A C15A C16A -21(5) . . . . ?
O1 C15 C16 C17 178(2) . . . . ?
O2 C20 C21 C22 -178.1(9) . . . . ?
O3 C25 C26 C27 -177.2(11) . . . . ?
O4 O1 C15 C14 124.8(18) . . . . ?
O4 O1 C15 C16 -53(2) . . . . ?
N1 C13 C14 C15 0.0 . . . . ?
C13 N1 C17 C16 0.0 . . . . ?
C13 N1 C7 C1 -45.8(17) . . . . ?
C13 C14 C15 O1 -178.3(19) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 O1 O4 Dy1 170.6(19) . . . . ?
C15 C16 C17 N1 0.0 . . . . ?
C17 N1 C13 C14 0.0 . . . . ?
C17 N1 C7 C1 134.6(13) . . . . ?
N2 C18 C19 C20 0.3(14) . . . . ?
N3 C23 C24 C25 1.2(17) . . . . ?
C1 C2 C3 C4 -0.6(12) . . . . ?
C1 C2 C3 C9 -178.4(8) . . . . ?
C1 C7 N1A C13A -31.6(17) . . . . ?
C1 C7 N1A C17A 154.9(14) . . . . ?
C2 C1 C6 C5 -3.3(13) . . . . ?
C2 C1 C6 C12 178.2(8) . . . . ?
C2 C1 C7 N1 -78.1(15) . . . . ?
C2 C1 C7 N1A -83.2(16) . . . . ?
C2 C3 C4 C5 -5.0(12) . . . . ?
C2 C3 C4 C10 173.6(9) . . . . ?
C2 C3 C9 N2 -69.9(11) . . . . ?
C3 C4 C5 C6 6.6(13) . . . . ?
C3 C4 C5 C11 -169.0(8) . . . . ?
C4 C3 C9 N2 112.2(9) . . . . ?
C4 C5 C6 C1 -2.6(13) . . . . ?
C4 C5 C6 C12 175.9(8) . . . . ?
C4 C5 C11 N3 -104.5(10) . . . . ?
C6 C1 C2 C3 4.9(12) . . . . ?
C6 C1 C2 C8 -177.2(9) . . . . ?
C6 C1 C7 N1 100.1(15) . . . . ?
C6 C1 C7 N1A 95.0(16) . . . . ?
C6 C5 C11 N3 79.8(11) . . . . ?
C7 N1 C13 C14 -179.7(19) . . . . ?
C7 N1 C17 C16 179.7(19) . . . . ?
C7 C1 C2 C3 -176.9(8) . . . . ?
C7 C1 C2 C8 1.0(13) . . . . ?
C7 C1 C6 C5 178.5(8) . . . . ?
C7 C1 C6 C12 0.0(13) . . . . ?
C7 N1A C13A C14A -174(2) . . . . ?
C7 N1A C17A C16A 174(2) . . . . ?
C8 C2 C3 C4 -178.6(9) . . . . ?
C8 C2 C3 C9 3.6(13) . . . . ?
C9 N2 C18 C19 -179.0(9) . . . . ?
C9 N2 C22 C21 179.7(9) . . . . ?
C9 C3 C4 C5 172.9(8) . . . . ?
C9 C3 C4 C10 -8.6(13) . . . . ?
C10 C4 C5 C6 -171.9(9) . . . . ?
C10 C4 C5 C11 12.5(14) . . . . ?
C11 N3 C23 C24 -179.9(10) . . . . ?
C11 N3 C27 C26 -179.0(11) . . . . ?
C11 C5 C6 C1 173.0(8) . . . . ?
C11 C5 C6 C12 -8.5(13) . . . . ?
C18 N2 C9 C3 159.8(8) . . . . ?
C18 N2 C22 C21 0.0(14) . . . . ?
C18 C19 C20 O2 178.8(9) . . . . ?
C18 C19 C20 C21 -1.7(13) . . . . ?
C19 C20 C21 C22 2.3(13) . . . . ?
C20 C21 C22 N2 -1.6(15) . . . . ?
C22 N2 C9 C3 -19.8(13) . . . . ?
C22 N2 C18 C19 0.6(13) . . . . ?
C23 N3 C11 C5 14.9(14) . . . . ?
C23 N3 C27 C26 1.6(17) . . . . ?
C23 C24 C25 O3 178.2(10) . . . . ?
C23 C24 C25 C26 -2.6(15) . . . . ?
C24 C25 C26 C27 3.6(17) . . . . ?
C25 C26 C27 N3 -3.2(19) . . . . ?
C27 N3 C11 C5 -164.4(9) . . . . ?
C27 N3 C23 C24 -0.6(16) . . . . ?
O5 S1 C28 F1 56.6(16) . . . . ?
O5 S1 C28 F2 -68.9(15) . . . . ?
O5 S1 C28 F3 173.3(16) . . . . ?
O6 S1 C28 F1 174.0(17) . . . . ?
O6 S1 C28 F2 48.5(16) . . . . ?
O6 S1 C28 F3 -69.3(17) . . . . ?
O7 S1 C28 F1 -64.9(17) . . . . ?
O7 S1 C28 F2 169.7(15) . . . . ?
O7 S1 C28 F3 51.8(16) . . . . ?
O8 S2 C29 F4 177.3(11) . . . . ?
O8 S2 C29 F5 56.0(11) . . . . ?
O8 S2 C29 F6 -59.8(10) . . . . ?
O9 S2 C29 F4 58.8(11) . . . . ?
O9 S2 C29 F5 -62.4(11) . . . . ?
O9 S2 C29 F6 -178.2(10) . . . . ?
O10 S2 C29 F4 -58.8(12) . . . . ?
O10 S2 C29 F5 180.0(11) . . . . ?
O10 S2 C29 F6 64.2(11) . . . . ?
O9A S2A C29A F4A 77(3) . . . . ?
O9A S2A C29A F5A -43(3) . . . . ?
O9A S2A C29A F6A -163(3) . . . . ?
O8A S2A C29A F4A -163(3) . . . . ?
O8A S2A C29A F5A 77(3) . . . . ?
O8A S2A C29A F6A -43(3) . . . . ?
O10A S2A C29A F4A -43(3) . . . . ?
O10A S2A C29A F5A -163(3) . . . . ?
O10A S2A C29A F6A 77(3) . . . . ?
O5A S1A C28A F1A 54(2) . . . . ?
O5A S1A C28A F2A -66(2) . . . . ?
O5A S1A C28A F3A 174(2) . . . . ?
O6A S1A C28A F1A 173(2) . . . . ?
O6A S1A C28A F2A 53(2) . . . . ?
O6A S1A C28A F3A -67(2) . . . . ?
O7A S1A C28A F1A -67(2) . . . . ?
O7A S1A C28A F2A 174(2) . . . . ?
O7A S1A C28A F3A 54(2) . . . . ?
O1A C15A C16A C17A 177(2) . . . . ?
N1A C13A C14A C15A 0.0 . . . . ?
C13A N1A C17A C16A 0.0 . . . . ?
C13A C14A C15A O1A -178(2) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A N1A 0.0 . . . . ?
C17A N1A C13A C14A 0.0 . . . . ?

_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_2-TTPDyF3
_database_code_depnum_ccdc_archive 'CCDC 2477354'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H54 Dy N6 O6, 3(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C57 H58 Dy F9 N6 O17 S3'
_chemical_formula_weight         1528.77
_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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1389(11)
_cell_length_b                   13.1621(14)
_cell_length_c                   14.2513(15)
_cell_angle_alpha                74.195(2)
_cell_angle_beta                 73.041(2)
_cell_angle_gamma                77.071(2)
_cell_volume                     1728.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    196
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2014)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             773
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9556
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      196
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5752
_reflns_number_total             5949
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.120
_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)+(0.1435P)²+5.8736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C29-F5 = C29-F4 = C29-F6
 1.33 with sigma of 0.02
 C29-S2
 1.82 with sigma of 0.02
 S2-O8 = S2-O9 = S2-O7
 1.44 with sigma of 0.02
 O8-S2
 1.38 with sigma of 0.02
 O8_$1-O8
 3 with sigma of 0.02
 H9A-H10A
 2.45 with sigma of 0.01
 C29-O8
 2.58 with sigma of 0.04
 C29-O9
 2.56 with sigma of 0.04
 C29-O7
 2.57 with sigma of 0.04
 C29-F5 \\sim C29-F4 \\sim C29-F6
 with sigma of 0.02
 F5-F4 \\sim F4-F6 \\sim F6-F5
 with sigma of 0.04
 S2-F5 \\sim S2-F4 \\sim S2-F6
 with sigma of 0.04
 S2-O8 \\sim S2-O9 \\sim S2-O7
 with sigma of 0.02
 O8-O9 \\sim O9-O7 \\sim O8-O7
 with sigma of 0.04
 C29-O8 \\sim C29-O9 \\sim C29-O7
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S2 \\sim F4 \\sim F5 \\sim F6 \\sim O7 \\sim O8 \\sim O9 \\sim C29: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(S2) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(O9) \\sim
Ueq, Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(F5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S2, F4, F5, F6, O7, O8, O9, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S2(0.5) F4(0.5) F5(0.5) F6(0.5) O7(0.5) O8(0.5) O9(0.5) C29(0.5)
6.a Free rotating group:
 O10(H10D,H10E)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_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 0.5000 0.0000 1.0000 0.02146(19) Uani 1 2 d S . P . .
O1 O 0.5558(6) 0.0202(5) 0.8315(4) 0.0430(14) Uani 1 1 d . . . . .
O2 O 1.2880(5) -0.0337(4) 0.0104(4) 0.0327(11) Uani 1 1 d . . . . .
O3 O 0.5821(5) 0.8244(4) 0.0222(4) 0.0337(12) Uani 1 1 d . . . . .
N1 N 0.8852(6) 0.0438(5) 0.1642(4) 0.0255(12) Uani 1 1 d . . . . .
N2 N 0.7146(6) 0.2021(5) 0.5576(4) 0.0304(13) Uani 1 1 d . . . . .
N3 N 0.4865(6) 0.5311(5) 0.1781(5) 0.0306(13) Uani 1 1 d . . . . .
C1 C 0.7031(7) 0.1695(5) 0.2576(5) 0.0279(14) Uani 1 1 d . . . . .
C2 C 0.7572(7) 0.1753(5) 0.3353(5) 0.0260(14) Uani 1 1 d . . . . .
C3 C 0.7153(7) 0.2671(6) 0.3778(5) 0.0269(14) Uani 1 1 d . . . . .
C4 C 0.6161(7) 0.3506(5) 0.3420(5) 0.0250(14) Uani 1 1 d . . . . .
C5 C 0.5638(7) 0.3420(5) 0.2626(5) 0.0237(13) Uani 1 1 d . . . . .
C6 C 0.6114(7) 0.2550(6) 0.2173(5) 0.0273(14) Uani 1 1 d . . . . .
C7 C 0.7395(7) 0.0664(6) 0.2229(6) 0.0319(16) Uani 1 1 d . . . . .
H7A H 0.7222 0.0069 0.2826 0.038 Uiso 1 1 calc R U . . .
H7B H 0.6760 0.0678 0.1811 0.038 Uiso 1 1 calc R U . . .
C8 C 0.8618(9) 0.0845(7) 0.3762(7) 0.0437(19) Uani 1 1 d . . . . .
H8A H 0.8933 0.1051 0.4263 0.066 Uiso 1 1 calc R U . . .
H8B H 0.9421 0.0695 0.3210 0.066 Uiso 1 1 calc R U . . .
H8C H 0.8175 0.0205 0.4077 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7752(8) 0.2726(7) 0.4586(5) 0.0357(17) Uani 1 1 d . . . . .
H9A H 0.7570 0.3474 0.4661 0.043 Uiso 1 1 calc DR U . . .
H9B H 0.8776 0.2504 0.4397 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5652(9) 0.4465(6) 0.3889(6) 0.0379(17) Uani 1 1 d . . . . .
H10A H 0.5155 0.4240 0.4594 0.057 Uiso 1 1 calc DR U . . .
H10B H 0.5020 0.4989 0.3523 0.057 Uiso 1 1 calc R U . . .
H10C H 0.6452 0.4788 0.3854 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4457(8) 0.4259(6) 0.2335(6) 0.0328(16) Uani 1 1 d . . . . .
H11A H 0.4045 0.3996 0.1912 0.039 Uiso 1 1 calc R U . . .
H11B H 0.3724 0.4353 0.2953 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5653(10) 0.2514(7) 0.1279(7) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.6373 0.2061 0.0879 0.069 Uiso 1 1 calc R U . . .
H12B H 0.5506 0.3239 0.0866 0.069 Uiso 1 1 calc R U . . .
H12C H 0.4779 0.2219 0.1505 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9676(8) 0.1212(6) 0.1172(6) 0.0297(15) Uani 1 1 d . . . . .
H13 H 0.9306 0.1932 0.1218 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0990(8) 0.0979(6) 0.0650(6) 0.0307(15) Uani 1 1 d . . . . .
H14 H 1.1526 0.1539 0.0321 0.037 Uiso 1 1 calc R U . . .
C15 C 1.1604(7) -0.0089(6) 0.0576(5) 0.0263(14) Uani 1 1 d . . . . .
C16 C 1.0725(8) -0.0870(6) 0.1068(6) 0.0314(15) Uani 1 1 d . . . . .
H16 H 1.1066 -0.1598 0.1042 0.038 Uiso 1 1 calc R U . . .
C17 C 0.9401(8) -0.0585(5) 0.1575(5) 0.0277(14) Uani 1 1 d . . . . .
H17 H 0.8830 -0.1125 0.1899 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8008(8) 0.1433(7) 0.6173(6) 0.0379(18) Uani 1 1 d . . . . .
H18 H 0.8981 0.1461 0.5950 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7494(9) 0.0806(8) 0.7085(6) 0.046(2) Uani 1 1 d . . . . .
H19 H 0.8121 0.0389 0.7477 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6068(9) 0.0759(7) 0.7458(6) 0.0377(17) Uani 1 1 d . . . . .
C21 C 0.5229(8) 0.1378(8) 0.6798(6) 0.0406(19) Uani 1 1 d . . . . .
H21 H 0.4257 0.1349 0.6988 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5768(8) 0.2005(6) 0.5913(6) 0.0344(16) Uani 1 1 d . . . . .
H22 H 0.5160 0.2447 0.5517 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3917(8) 0.6211(6) 0.1906(6) 0.0352(17) Uani 1 1 d . . . . .
H23 H 0.3027 0.6147 0.2359 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4230(8) 0.7202(6) 0.1390(6) 0.0346(16) Uani 1 1 d . . . . .
H24 H 0.3549 0.7815 0.1488 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5546(8) 0.7335(6) 0.0715(6) 0.0339(16) Uani 1 1 d . . . . .
C26 C 0.6461(9) 0.6373(6) 0.0577(7) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.7331 0.6401 0.0092 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6111(8) 0.5417(6) 0.1129(6) 0.0364(17) Uani 1 1 d . . . . .
H27 H 0.6777 0.4792 0.1052 0.044 Uiso 1 1 calc R U . . .
S1 S 0.1937(2) 0.2528(2) 0.5288(2) 0.0547(6) Uani 1 1 d . . . . .
F1 F 0.1613(10) 0.1227(7) 0.4331(6) 0.093(2) Uani 1 1 d . . . . .
F2 F 0.2663(12) 0.2500(8) 0.3405(6) 0.112(3) Uani 1 1 d . U . . .
F3 F 0.3737(10) 0.1254(9) 0.4233(9) 0.127(4) Uani 1 1 d . . . . .
O4 O 0.1994(13) 0.1695(7) 0.6135(6) 0.090(3) Uani 1 1 d . . . . .
O5 O 0.2907(9) 0.3243(8) 0.5046(8) 0.085(3) Uani 1 1 d . . . . .
O6 O 0.0594(9) 0.3066(9) 0.5218(10) 0.105(4) Uani 1 1 d . . . . .
C28 C 0.2528(14) 0.1827(10) 0.4273(11) 0.073(3) Uani 1 1 d . . . . .
S2 S 1.0810(7) 0.5726(6) 0.0873(6) 0.0813(17) Uani 0.5 1 d D U P . .
F4 F 1.031(3) 0.649(2) 0.247(2) 0.171(8) Uani 0.5 1 d D U P . .
F5 F 0.954(3) 0.500(2) 0.2606(19) 0.198(9) Uani 0.5 1 d D U P . .
F6 F 0.847(2) 0.649(2) 0.196(2) 0.180(8) Uani 0.5 1 d D U P . .
O7 O 1.083(3) 0.6707(15) 0.0269(19) 0.162(8) Uani 0.5 1 d D U P . .
O8 O 1.004(3) 0.4894(16) 0.1035(8) 0.164(8) Uani 0.5 1 d D U P . .
O9 O 1.1999(17) 0.5115(15) 0.1167(16) 0.101(5) Uani 0.5 1 d D U P . .
C29 C 0.971(2) 0.5992(17) 0.2083(15) 0.144(6) Uani 0.5 1 d D U P . .
O10 O 0.8043(11) 0.4474(8) 0.5771(10) 0.103(4) Uani 1 1 d G . . . .
H10D H 0.8938 0.4256 0.5673 0.154 Uiso 1 1 d G U . . .
H10E H 0.7936 0.5132 0.5822 0.154 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.254(5) . ?
Dy1 O1 2.254(5) 2_657 ?
Dy1 O2 2.246(5) 1_456 ?
Dy1 O2 2.246(5) 2_756 ?
Dy1 O3 2.242(5) 2_666 ?
Dy1 O3 2.242(5) 1_546 ?
O1 C20 1.270(10) . ?
O2 Dy1 2.246(5) 1_654 ?
O2 C15 1.286(8) . ?
O3 Dy1 2.242(5) 1_564 ?
O3 C25 1.257(9) . ?
N1 C7 1.480(9) . ?
N1 C13 1.366(9) . ?
N1 C17 1.356(9) . ?
N2 C9 1.505(9) . ?
N2 C18 1.364(10) . ?
N2 C22 1.342(10) . ?
N3 C11 1.478(9) . ?
N3 C23 1.365(9) . ?
N3 C27 1.343(10) . ?
C1 C2 1.398(10) . ?
C1 C6 1.397(10) . ?
C1 C7 1.503(10) . ?
C2 C3 1.423(10) . ?
C2 C8 1.518(10) . ?
C3 C4 1.407(10) . ?
C3 C9 1.474(10) . ?
C4 C5 1.421(10) . ?
C4 C10 1.508(10) . ?
C5 C6 1.391(10) . ?
C5 C11 1.508(9) . ?
C6 C12 1.495(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.336(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.423(10) . ?
C15 C16 1.414(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.349(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.362(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(12) . ?
C20 C21 1.418(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.342(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.367(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.415(11) . ?
C25 C26 1.416(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.351(11) . ?
C27 H27 0.9500 . ?
S1 O4 1.398(8) . ?
S1 O5 1.418(8) . ?
S1 O6 1.405(9) . ?
S1 C28 1.810(15) . ?
F1 C28 1.319(13) . ?
F2 C28 1.301(15) . ?
F3 C28 1.283(16) . ?
S2 O7 1.344(13) . ?
S2 O8 1.416(11) . ?
S2 O9 1.398(12) . ?
S2 C29 1.836(17) . ?
F4 C29 1.295(14) . ?
F5 C29 1.333(14) . ?
F6 C29 1.314(14) . ?
O10 H10D 0.8700 . ?
O10 H10E 0.8695 . ?

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 O1 180.0(3) 2_657 . ?
O2 Dy1 O1 90.5(2) 2_756 2_657 ?
O2 Dy1 O1 89.5(2) 2_756 . ?
O2 Dy1 O1 90.5(2) 1_456 . ?
O2 Dy1 O1 89.5(2) 1_456 2_657 ?
O2 Dy1 O2 180.0 2_756 1_456 ?
O3 Dy1 O1 91.6(2) 1_546 . ?
O3 Dy1 O1 88.4(2) 2_666 . ?
O3 Dy1 O1 88.4(2) 1_546 2_657 ?
O3 Dy1 O1 91.6(2) 2_666 2_657 ?
O3 Dy1 O2 89.80(19) 1_546 1_456 ?
O3 Dy1 O2 90.20(19) 1_546 2_756 ?
O3 Dy1 O2 90.20(19) 2_666 1_456 ?
O3 Dy1 O2 89.80(19) 2_666 2_756 ?
O3 Dy1 O3 180.0 2_666 1_546 ?
C20 O1 Dy1 147.5(6) . . ?
C15 O2 Dy1 138.4(4) . 1_654 ?
C25 O3 Dy1 143.9(5) . 1_564 ?
C13 N1 C7 123.1(6) . . ?
C17 N1 C7 118.5(6) . . ?
C17 N1 C13 118.4(6) . . ?
C18 N2 C9 119.2(6) . . ?
C22 N2 C9 121.6(6) . . ?
C22 N2 C18 119.0(6) . . ?
C23 N3 C11 118.7(6) . . ?
C27 N3 C11 122.6(6) . . ?
C27 N3 C23 118.6(7) . . ?
C2 C1 C7 118.1(6) . . ?
C6 C1 C2 120.9(6) . . ?
C6 C1 C7 120.9(7) . . ?
C1 C2 C3 120.4(6) . . ?
C1 C2 C8 121.1(7) . . ?
C3 C2 C8 118.5(7) . . ?
C2 C3 C9 119.7(7) . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 C9 121.4(7) . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 C10 119.9(6) . . ?
C5 C4 C10 121.0(6) . . ?
C4 C5 C11 118.2(6) . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 C11 119.9(6) . . ?
C1 C6 C12 120.0(7) . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C12 121.3(7) . . ?
N1 C7 C1 114.8(6) . . ?
N1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C1 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C3 C9 N2 112.0(6) . . ?
C3 C9 H9A 109.2 . . ?
C3 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C5 114.5(6) . . ?
N3 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
C5 C11 H11A 108.6 . . ?
C5 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 119.3 . . ?
C14 C13 N1 121.4(6) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
O2 C15 C14 122.7(7) . . ?
O2 C15 C16 121.7(6) . . ?
C16 C15 C14 115.6(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
N1 C17 H17 118.6 . . ?
C16 C17 N1 122.8(7) . . ?
C16 C17 H17 118.6 . . ?
N2 C18 H18 119.5 . . ?
C19 C18 N2 120.9(7) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.7(8) . . ?
C20 C19 H19 119.1 . . ?
O1 C20 C19 123.0(8) . . ?
O1 C20 C21 122.4(8) . . ?
C19 C20 C21 114.7(7) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(7) . . ?
C22 C21 H21 119.0 . . ?
N2 C22 C21 121.6(7) . . ?
N2 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
N3 C23 H23 119.5 . . ?
N3 C23 C24 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
O3 C25 C24 121.4(7) . . ?
O3 C25 C26 123.3(8) . . ?
C24 C25 C26 115.1(7) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(8) . . ?
C27 C26 H26 119.6 . . ?
N3 C27 C26 122.9(7) . . ?
N3 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
O4 S1 O5 115.9(7) . . ?
O4 S1 O6 115.7(8) . . ?
O4 S1 C28 102.4(5) . . ?
O5 S1 C28 103.9(6) . . ?
O6 S1 O5 112.2(7) . . ?
O6 S1 C28 104.7(7) . . ?
F1 C28 S1 110.5(10) . . ?
F2 C28 S1 110.7(9) . . ?
F2 C28 F1 107.4(11) . . ?
F3 C28 S1 114.0(10) . . ?
F3 C28 F1 109.5(12) . . ?
F3 C28 F2 104.3(12) . . ?
O7 S2 O8 134.2(15) . . ?
O7 S2 O9 121.9(15) . . ?
O7 S2 C29 103.2(13) . . ?
O8 S2 C29 86.9(9) . . ?
O9 S2 O8 99.1(12) . . ?
O9 S2 C29 100.7(10) . . ?
F4 C29 S2 111.6(17) . . ?
F4 C29 F5 114(2) . . ?
F4 C29 F6 114.0(19) . . ?
F5 C29 S2 100.9(15) . . ?
F6 C29 S2 108.9(16) . . ?
F6 C29 F5 106.5(19) . . ?
H10D O10 H10E 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C20 C19 72.9(14) . . . . ?
Dy1 O1 C20 C21 -107.7(11) . . . . ?
Dy1 O2 C15 C14 46.8(10) 1_654 . . . ?
Dy1 O2 C15 C16 -132.4(7) 1_654 . . . ?
Dy1 O3 C25 C24 5.2(14) 1_564 . . . ?
Dy1 O3 C25 C26 179.5(6) 1_564 . . . ?
O1 C20 C21 C22 176.7(8) . . . . ?
O2 C15 C16 C17 178.5(7) . . . . ?
O3 C25 C26 C27 -180.0(8) . . . . ?
N1 C13 C14 C15 -1.4(11) . . . . ?
N2 C18 C19 C20 -1.8(14) . . . . ?
N3 C23 C24 C25 -0.5(13) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C1 C2 C3 C9 -179.0(6) . . . . ?
C2 C1 C6 C5 -6.3(10) . . . . ?
C2 C1 C6 C12 174.2(7) . . . . ?
C2 C1 C7 N1 -72.6(9) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C2 C3 C4 C10 177.3(6) . . . . ?
C2 C3 C9 N2 -74.8(8) . . . . ?
C3 C4 C5 C6 -2.1(10) . . . . ?
C3 C4 C5 C11 173.0(6) . . . . ?
C4 C3 C9 N2 104.6(8) . . . . ?
C4 C5 C6 C1 6.2(10) . . . . ?
C4 C5 C6 C12 -174.4(7) . . . . ?
C4 C5 C11 N3 73.2(9) . . . . ?
C6 C1 C2 C3 2.6(10) . . . . ?
C6 C1 C2 C8 -177.3(7) . . . . ?
C6 C1 C7 N1 111.1(8) . . . . ?
C6 C5 C11 N3 -111.5(8) . . . . ?
C7 N1 C13 C14 179.8(7) . . . . ?
C7 N1 C17 C16 -179.1(7) . . . . ?
C7 C1 C2 C3 -173.8(6) . . . . ?
C7 C1 C2 C8 6.3(10) . . . . ?
C7 C1 C6 C5 169.9(6) . . . . ?
C7 C1 C6 C12 -9.6(10) . . . . ?
C8 C2 C3 C4 -178.6(7) . . . . ?
C8 C2 C3 C9 0.9(10) . . . . ?
C9 N2 C18 C19 178.4(8) . . . . ?
C9 N2 C22 C21 -179.8(8) . . . . ?
C9 C3 C4 C5 178.8(6) . . . . ?
C9 C3 C4 C10 -2.1(10) . . . . ?
C10 C4 C5 C6 178.8(7) . . . . ?
C10 C4 C5 C11 -6.0(10) . . . . ?
C11 N3 C23 C24 -178.2(7) . . . . ?
C11 N3 C27 C26 176.1(8) . . . . ?
C11 C5 C6 C1 -168.9(6) . . . . ?
C11 C5 C6 C12 10.5(10) . . . . ?
C13 N1 C7 C1 -20.1(10) . . . . ?
C13 N1 C17 C16 0.2(10) . . . . ?
C13 C14 C15 O2 -177.8(7) . . . . ?
C13 C14 C15 C16 1.5(10) . . . . ?
C14 C15 C16 C17 -0.7(10) . . . . ?
C15 C16 C17 N1 0.0(11) . . . . ?
C17 N1 C7 C1 159.2(6) . . . . ?
C17 N1 C13 C14 0.6(10) . . . . ?
C18 N2 C9 C3 138.3(7) . . . . ?
C18 N2 C22 C21 -3.8(12) . . . . ?
C18 C19 C20 O1 -178.2(8) . . . . ?
C18 C19 C20 C21 2.3(13) . . . . ?
C19 C20 C21 C22 -3.8(13) . . . . ?
C20 C21 C22 N2 4.7(14) . . . . ?
C22 N2 C9 C3 -45.7(10) . . . . ?
C22 N2 C18 C19 2.3(12) . . . . ?
C23 N3 C11 C5 -148.0(7) . . . . ?
C23 N3 C27 C26 -1.2(13) . . . . ?
C23 C24 C25 O3 178.2(8) . . . . ?
C23 C24 C25 C26 3.5(12) . . . . ?
C24 C25 C26 C27 -5.3(13) . . . . ?
C25 C26 C27 N3 4.4(14) . . . . ?
C27 N3 C11 C5 34.8(10) . . . . ?
C27 N3 C23 C24 -0.8(12) . . . . ?
O4 S1 C28 F1 67.0(11) . . . . ?
O4 S1 C28 F2 -174.1(10) . . . . ?
O4 S1 C28 F3 -56.8(11) . . . . ?
O5 S1 C28 F1 -172.0(9) . . . . ?
O5 S1 C28 F2 -53.1(11) . . . . ?
O5 S1 C28 F3 64.2(11) . . . . ?
O6 S1 C28 F1 -54.1(11) . . . . ?
O6 S1 C28 F2 64.8(11) . . . . ?
O6 S1 C28 F3 -177.9(10) . . . . ?
O7 S2 C29 F4 -68(2) . . . . ?
O7 S2 C29 F5 171(2) . . . . ?
O7 S2 C29 F6 59(2) . . . . ?
O8 S2 C29 F4 157.5(19) . . . . ?
O8 S2 C29 F5 36.1(18) . . . . ?
O8 S2 C29 F6 -75.8(19) . . . . ?
O9 S2 C29 F4 58.9(19) . . . . ?
O9 S2 C29 F5 -62.6(18) . . . . ?
O9 S2 C29 F6 -174.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
