# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_11491
_database_code_depnum_ccdc_archive 'CCDC 2306039'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2023-11-04 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H32 Dy2 F18 N6 O12 S6, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H36 Cl4 Dy2 F18 N6 O12 S6'
_chemical_formula_weight         2058.13
_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'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   24.4222(5)
_cell_length_b                   22.5632(6)
_cell_length_c                   13.7569(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7580.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5124
_cell_measurement_temperature    297
_cell_measurement_theta_max      29.9617
_cell_measurement_theta_min      2.8639
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.870
_diffrn_ambient_temperature      297
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   84.00   1.0000   92.7300
omega____ theta____ kappa____ phi______ frames
    -       20.2277   77.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   41.00   1.0000   92.7300
omega____ theta____ kappa____ phi______ frames
    -       20.2277   77.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00  -14.00   1.0000   92.7300
omega____ theta____ kappa____ phi______ frames
    -      -21.3215   77.0000   90.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0256695000
_diffrn_orient_matrix_UB_12      0.0107773000
_diffrn_orient_matrix_UB_13      -0.0163552000
_diffrn_orient_matrix_UB_21      0.0134529000
_diffrn_orient_matrix_UB_22      0.0230371000
_diffrn_orient_matrix_UB_23      -0.0257503000
_diffrn_orient_matrix_UB_31      0.0017697000
_diffrn_orient_matrix_UB_32      -0.0185123000
_diffrn_orient_matrix_UB_33      -0.0415423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5243
_reflns_number_total             7855
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     317
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+8.7182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0893
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C11A-C10A
 1.4 with sigma of 0.02
 C9-C10
 1.4 with sigma of 0.02
 C1A-C2A
 1.4 with sigma of 0.02
 C3-C2 = C2-C1
 1.4 with sigma of 0.02
 C4-C3A = C2A-C1A
 1.4 with sigma of 0.02
 C10A-S2A
 2.6 with sigma of 0.02
 C2A-C3A
 1.4 with sigma of 0.02
 C3A-S1A = S1A-C2A
 2.6 with sigma of 0.02
 C9A-C11A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(S1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S2, S2A, C9, C9A, C10, C10A, C11, C11A, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F7A, F8, F8A, F9, F9A, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F1A, F2, F2A, F3, F3A, C7, C7A, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, F4A, F5, F5A, F6, F6A, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, S1A, C1, C1A, C2, C2A, C3, C3A, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(S2A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=1-FVAR(2)
 Sof(S2)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C7A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C8)=FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(S1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=1-FVAR(5)
 Sof(S1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C2A(H2A), C3(H3), C3A(H3A), C6(H6), C9(H9),
 C9A(H9A), C10(H10), C10A(H10A), C11(H11), C11A(H11A), C14(H14), C17(H17),
 C18(H18), C19(H19), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_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 0.37372(2) 0.52513(2) 0.32034(2) 0.03786(8) Uani 1 1 d . . . . .
S1 S 0.54085(16) 0.64594(16) 0.25013(17) 0.0834(11) Uani 0.882(7) 1 d . U P A 1
S1A S 0.5395(12) 0.6399(11) 0.0565(16) 0.099(9) Uani 0.118(7) 1 d D U P A 2
S2 S 0.4300(2) 0.68116(18) 0.5653(3) 0.1034(18) Uani 0.808(7) 1 d . . P B 1
S2A S 0.3357(10) 0.7637(9) 0.526(2) 0.085(5) Uani 0.192(7) 1 d D . P B 2
S3 S 0.52656(7) 0.39698(9) 0.20109(13) 0.0789(5) Uani 1 1 d . . . . .
F1 F 0.3888(6) 0.5167(10) -0.0900(8) 0.121(5) Uani 0.81(4) 1 d . . P C 1
F1A F 0.403(2) 0.494(3) -0.077(3) 0.077(11) Uani 0.19(4) 1 d . . P C 2
F2 F 0.3312(5) 0.4648(8) -0.0079(6) 0.098(4) Uani 0.81(4) 1 d . . P C 1
F2A F 0.3210(15) 0.519(4) -0.035(3) 0.093(14) Uani 0.19(4) 1 d . . P C 2
F3 F 0.3183(3) 0.5570(10) -0.0295(8) 0.116(4) Uani 0.81(4) 1 d . . P C 1
F3A F 0.354(3) 0.437(3) 0.000(4) 0.121(15) Uani 0.19(4) 1 d . . P C 2
F4 F 0.2407(11) 0.668(3) 0.186(3) 0.128(11) Uani 0.40(5) 1 d . . P D 1
F4A F 0.1840(9) 0.6136(15) 0.280(3) 0.104(6) Uani 0.60(5) 1 d . . P D 2
F5 F 0.1941(17) 0.6035(15) 0.263(5) 0.099(8) Uani 0.40(5) 1 d . . P D 1
F5A F 0.2132(13) 0.7008(7) 0.269(3) 0.126(7) Uani 0.60(5) 1 d . . P D 2
F6 F 0.2023(11) 0.6916(16) 0.320(4) 0.116(10) Uani 0.40(5) 1 d . . P D 1
F6A F 0.2362(8) 0.6371(13) 0.1644(10) 0.112(5) Uani 0.60(5) 1 d . . P D 2
F7 F 0.2290(6) 0.3761(11) 0.238(3) 0.135(9) Uani 0.51(4) 1 d . . P E 1
F7A F 0.2482(14) 0.3546(15) 0.1907(19) 0.173(9) Uani 0.49(4) 1 d . . P E 2
F8 F 0.2477(11) 0.3566(15) 0.3804(12) 0.141(8) Uani 0.51(4) 1 d . . P E 1
F8A F 0.2753(15) 0.3038(13) 0.317(3) 0.143(10) Uani 0.49(4) 1 d . . P E 2
F9 F 0.2748(16) 0.3011(12) 0.260(3) 0.149(10) Uani 0.51(4) 1 d . . P E 1
F9A F 0.2296(8) 0.3805(9) 0.331(3) 0.149(12) Uani 0.49(4) 1 d . . P E 2
O1 O 0.44115(14) 0.57834(16) 0.2461(2) 0.0500(9) Uani 1 1 d . . . . .
O2 O 0.35596(14) 0.52013(17) 0.1552(2) 0.0551(10) Uani 1 1 d . . . . .
O3 O 0.37951(14) 0.60962(16) 0.4183(2) 0.0529(9) Uani 1 1 d . . . . .
O4 O 0.29280(14) 0.57497(16) 0.3036(2) 0.0539(9) Uani 1 1 d . . . . .
O5 O 0.42639(13) 0.44480(16) 0.2761(2) 0.0481(8) Uani 1 1 d . . . . .
O6 O 0.31471(14) 0.44414(16) 0.3140(2) 0.0522(9) Uani 1 1 d . . . . .
N1 N 0.45870(15) 0.50991(17) 0.4375(2) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.49061(15) 0.48778(17) 0.5956(2) 0.0397(10) Uani 1 1 d . . . . .
N3 N 0.35488(15) 0.49699(18) 0.4971(3) 0.0407(9) Uani 1 1 d . . . . .
C1 C 0.5960(3) 0.6698(5) 0.1852(7) 0.089(3) Uani 0.882(7) 1 d D U P A 1
H1 H 0.624045 0.692755 0.210958 0.107 Uiso 0.882(7) 1 calc R U P A 1
C1A C 0.583(3) 0.679(2) 0.120(3) 0.055(9) Uani 0.118(7) 1 d D U P A 2
H1A H 0.608011 0.704711 0.090832 0.067 Uiso 0.118(7) 1 calc R U P A 2
C2 C 0.5942(4) 0.6516(5) 0.0928(7) 0.103(3) Uani 0.882(7) 1 d D U P A 1
H2 H 0.620616 0.662204 0.047454 0.123 Uiso 0.882(7) 1 calc R U P A 1
C2A C 0.582(2) 0.671(3) 0.221(2) 0.064(10) Uani 0.118(7) 1 d D U P A 2
H2A H 0.604976 0.688605 0.266312 0.076 Uiso 0.118(7) 1 calc R U P A 2
C3 C 0.5488(4) 0.6147(5) 0.0689(7) 0.085(3) Uani 0.882(7) 1 d D U P A 1
H3 H 0.542895 0.595758 0.009808 0.102 Uiso 0.882(7) 1 calc R U P A 1
C3A C 0.539(4) 0.631(4) 0.2418(18) 0.059(9) Uani 0.118(7) 1 d D U P A 2
H3A H 0.527744 0.619423 0.303648 0.071 Uiso 0.118(7) 1 calc R U P A 2
C4 C 0.5140(2) 0.6121(3) 0.1522(4) 0.0597(15) Uani 1 1 d D . . . .
C5 C 0.4620(2) 0.5800(2) 0.1628(3) 0.0466(12) Uani 1 1 d . . . . .
C6 C 0.4372(2) 0.5543(3) 0.0801(4) 0.0640(16) Uani 1 1 d . . . . .
H6 H 0.456180 0.554605 0.021534 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3860(2) 0.5289(3) 0.0829(4) 0.0519(13) Uani 1 1 d . . . . .
C7A C 0.362(3) 0.492(4) -0.017(5) 0.080(10) Uani 0.19(4) 1 d . . P C 2
C8 C 0.3576(6) 0.5180(8) -0.0105(9) 0.077(3) Uani 0.81(4) 1 d . . P C 1
C9 C 0.4284(7) 0.7459(8) 0.6247(12) 0.125(7) Uani 0.808(7) 1 d D . P B 1
H9 H 0.457043 0.760001 0.662890 0.150 Uiso 0.808(7) 1 calc R U P B 1
C9A C 0.390(3) 0.787(3) 0.604(8) 0.09(2) Uani 0.192(7) 1 d D . P B 2
H9A H 0.399788 0.825882 0.615408 0.105 Uiso 0.192(7) 1 calc R U P B 2
C10 C 0.3802(9) 0.7759(8) 0.611(2) 0.122(7) Uani 0.808(7) 1 d D . P B 1
H10 H 0.368714 0.809133 0.645052 0.146 Uiso 0.808(7) 1 calc R U P B 1
C10A C 0.4139(18) 0.738(2) 0.645(3) 0.080(15) Uani 0.192(7) 1 d D . P B 2
H10A H 0.429895 0.739125 0.706034 0.097 Uiso 0.192(7) 1 calc R U P B 2
C11 C 0.3519(9) 0.7488(8) 0.5377(18) 0.090(5) Uani 0.808(7) 1 d . . P B 1
H11 H 0.320389 0.765589 0.511584 0.108 Uiso 0.808(7) 1 calc R U P B 1
C11A C 0.414(3) 0.684(3) 0.590(5) 0.071(12) Uani 0.192(7) 1 d D . P B 2
H11A H 0.433741 0.650059 0.600951 0.085 Uiso 0.192(7) 1 calc R U P B 2
C12 C 0.3714(3) 0.6975(2) 0.5055(4) 0.0604(15) Uani 1 1 d . . . . .
C13 C 0.3518(2) 0.6550(2) 0.4327(4) 0.0505(13) Uani 1 1 d . . . . .
C14 C 0.3027(2) 0.6670(3) 0.3812(5) 0.0669(17) Uani 1 1 d . . . . .
H14 H 0.286237 0.703802 0.389550 0.080 Uiso 1 1 calc R U . . .
C15 C 0.2785(2) 0.6272(2) 0.3201(4) 0.0534(13) Uani 1 1 d . . . . .
C16 C 0.2270(3) 0.6469(3) 0.2637(6) 0.0784(18) Uani 1 1 d . . . . .
C17 C 0.5566(3) 0.3388(4) 0.1459(5) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.593558 0.337606 0.129691 0.108 Uiso 1 1 calc R U . . .
C18 C 0.5216(3) 0.2947(4) 0.1280(5) 0.098(2) Uani 1 1 d . . . . .
H18 H 0.532156 0.259985 0.096810 0.118 Uiso 1 1 calc R U . . .
C19 C 0.4675(2) 0.3046(3) 0.1597(4) 0.0621(16) Uani 1 1 d . . . . .
H19 H 0.438444 0.278187 0.153492 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4648(2) 0.3622(2) 0.2030(4) 0.0524(13) Uani 1 1 d . . . . .
C21 C 0.4180(2) 0.3942(3) 0.2427(4) 0.0487(13) Uani 1 1 d . . . . .
C22 C 0.3661(2) 0.3667(3) 0.2440(4) 0.0646(16) Uani 1 1 d . . . . .
H22 H 0.362943 0.328703 0.218466 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3203(2) 0.3931(3) 0.2810(4) 0.0537(14) Uani 1 1 d . . . . .
C24 C 0.2676(3) 0.3559(4) 0.2855(7) 0.090(2) Uani 1 1 d . . . . .
C25 C 0.45061(18) 0.4980(2) 0.5315(3) 0.0331(10) Uani 1 1 d . . . . .
C26 C 0.39367(18) 0.4951(2) 0.5666(3) 0.0373(11) Uani 1 1 d . . . . .
C27 C 0.3812(2) 0.4904(2) 0.6638(3) 0.0461(12) Uani 1 1 d . . . . .
H27 H 0.408894 0.488711 0.710106 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3270(2) 0.4883(3) 0.6915(4) 0.0600(16) Uani 1 1 d . . . . .
H28 H 0.317558 0.484963 0.756799 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2873(2) 0.4913(3) 0.6219(4) 0.0613(16) Uani 1 1 d . . . . .
H29 H 0.250420 0.490725 0.638942 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3028(2) 0.4951(3) 0.5259(4) 0.0539(14) Uani 1 1 d . . . . .
H30 H 0.275564 0.496414 0.478687 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl 0.07449(14) 0.33589(14) -0.00756(19) 0.1628(11) Uani 1 1 d . . . . .
Cl2 Cl 0.16831(14) 0.27265(15) 0.0631(2) 0.1736(12) Uani 1 1 d . . . . .
C31 C 0.1426(4) 0.3374(5) 0.0288(9) 0.165(4) Uani 1 1 d . . . . .
H31A H 0.164485 0.352603 -0.024496 0.197 Uiso 1 1 calc R U . . .
H31B H 0.146102 0.365070 0.082504 0.197 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.280(3) . ?
Dy1 O2 2.316(3) . ?
Dy1 O3 2.339(3) . ?
Dy1 O4 2.285(3) . ?
Dy1 O5 2.305(3) . ?
Dy1 O6 2.329(3) . ?
Dy1 N1 2.650(3) . ?
Dy1 N3 2.555(4) . ?
S1 C1 1.703(9) . ?
S1 C4 1.682(6) . ?
S1A C1A 1.64(6) . ?
S1A C4 1.59(2) . ?
S2 C9 1.675(16) . ?
S2 C12 1.692(8) . ?
S2A C9A 1.77(8) . ?
S2A C12 1.754(18) . ?
S3 C17 1.684(7) . ?
S3 C20 1.700(6) . ?
F1 C8 1.334(14) . ?
F1A C7A 1.30(7) . ?
F2 C8 1.363(13) . ?
F2A C7A 1.19(7) . ?
F3 C8 1.328(15) . ?
F3A C7A 1.26(7) . ?
F4 C16 1.21(2) . ?
F4A C16 1.31(2) . ?
F5 C16 1.27(4) . ?
F5A C16 1.264(17) . ?
F6 C16 1.41(2) . ?
F6A C16 1.401(17) . ?
F7 C24 1.239(17) . ?
F7A C24 1.39(2) . ?
F8 C24 1.393(16) . ?
F8A C24 1.27(2) . ?
F9 C24 1.30(2) . ?
F9A C24 1.254(17) . ?
O1 C5 1.255(5) . ?
O2 C7 1.251(6) . ?
O3 C13 1.243(6) . ?
O4 C15 1.250(6) . ?
O5 C21 1.248(6) . ?
O6 C23 1.245(6) . ?
N1 N2 1.320(5) 5_666 ?
N1 C25 1.336(5) . ?
N2 C25 1.336(5) . ?
N3 C26 1.347(6) . ?
N3 C30 1.333(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.336(10) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.401(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.424(11) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.41(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.427(11) . ?
C3A H3A 0.9300 . ?
C3A C4 1.439(19) . ?
C4 C5 1.468(7) . ?
C5 C6 1.413(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(7) . ?
C7 C7A 1.71(6) . ?
C7 C8 1.481(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(17) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.38(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.36(3) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.41(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.329(17) . ?
C11A H11A 0.9300 . ?
C11A C12 1.58(8) . ?
C12 C13 1.466(7) . ?
C13 C14 1.417(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(7) . ?
C15 C16 1.541(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.335(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.409(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.431(7) . ?
C20 C21 1.458(7) . ?
C21 C22 1.411(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(7) . ?
C23 C24 1.538(8) . ?
C25 C26 1.474(6) . ?
C26 C27 1.375(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.364(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(7) . ?
C30 H30 0.9300 . ?
Cl1 C31 1.737(10) . ?
Cl2 C31 1.659(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 73.81(12) . . ?
O1 Dy1 O3 77.61(12) . . ?
O1 Dy1 O4 108.68(13) . . ?
O1 Dy1 O5 83.83(12) . . ?
O1 Dy1 O6 147.50(12) . . ?
O1 Dy1 N1 77.00(11) . . ?
O1 Dy1 N3 133.43(12) . . ?
O2 Dy1 O3 128.06(13) . . ?
O2 Dy1 O6 79.00(12) . . ?
O2 Dy1 N1 137.47(12) . . ?
O2 Dy1 N3 152.62(13) . . ?
O3 Dy1 N1 73.01(12) . . ?
O3 Dy1 N3 70.42(13) . . ?
O4 Dy1 O2 76.29(12) . . ?
O4 Dy1 O3 73.11(12) . . ?
O4 Dy1 O5 147.46(12) . . ?
O4 Dy1 O6 81.22(13) . . ?
O4 Dy1 N1 143.36(12) . . ?
O4 Dy1 N3 93.60(12) . . ?
O5 Dy1 O2 78.87(13) . . ?
O5 Dy1 O3 139.42(12) . . ?
O5 Dy1 O6 73.64(12) . . ?
O5 Dy1 N1 67.76(11) . . ?
O5 Dy1 N3 99.01(12) . . ?
O6 Dy1 O3 134.30(12) . . ?
O6 Dy1 N1 113.93(12) . . ?
O6 Dy1 N3 74.29(12) . . ?
N3 Dy1 N1 61.97(11) . . ?
C4 S1 C1 91.8(4) . . ?
C4 S1A C1A 91.5(14) . . ?
C9 S2 C12 91.6(6) . . ?
C12 S2A C9A 89(2) . . ?
C17 S3 C20 91.9(3) . . ?
C5 O1 Dy1 135.9(3) . . ?
C7 O2 Dy1 131.5(3) . . ?
C13 O3 Dy1 136.8(3) . . ?
C15 O4 Dy1 133.4(3) . . ?
C21 O5 Dy1 136.6(3) . . ?
C23 O6 Dy1 132.2(4) . . ?
N2 N1 Dy1 121.3(3) 5_666 . ?
N2 N1 C25 118.7(4) 5_666 . ?
C25 N1 Dy1 119.9(3) . . ?
N1 N2 C25 116.8(3) 5_666 . ?
C26 N3 Dy1 123.9(3) . . ?
C30 N3 Dy1 117.5(3) . . ?
C30 N3 C26 117.4(4) . . ?
S1 C1 H1 124.0 . . ?
C2 C1 S1 112.1(7) . . ?
C2 C1 H1 124.0 . . ?
S1A C1A H1A 121.8 . . ?
C2A C1A S1A 116(4) . . ?
C2A C1A H1A 121.8 . . ?
C1 C2 H2 122.4 . . ?
C1 C2 C3 115.1(9) . . ?
C3 C2 H2 122.4 . . ?
C1A C2A H2A 126.2 . . ?
C1A C2A C3A 108(3) . . ?
C3A C2A H2A 126.3 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(8) . . ?
C4 C3 H3 126.2 . . ?
C2A C3A H3A 125.4 . . ?
C2A C3A C4 109.3(19) . . ?
C4 C3A H3A 125.4 . . ?
C3 C4 S1 113.1(5) . . ?
C3 C4 C5 127.9(6) . . ?
C3A C4 S1A 115.4(19) . . ?
C3A C4 C5 115(2) . . ?
C5 C4 S1 118.8(4) . . ?
C5 C4 S1A 128.1(10) . . ?
O1 C5 C4 117.2(5) . . ?
O1 C5 C6 123.2(5) . . ?
C6 C5 C4 119.6(5) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.6(5) . . ?
C7 C6 H6 118.7 . . ?
O2 C7 C6 128.4(5) . . ?
O2 C7 C7A 111(3) . . ?
O2 C7 C8 112.9(6) . . ?
C6 C7 C7A 120(2) . . ?
C6 C7 C8 118.0(7) . . ?
F1A C7A C7 103(5) . . ?
F2A C7A F1A 120(7) . . ?
F2A C7A F3A 114(7) . . ?
F2A C7A C7 102(4) . . ?
F3A C7A F1A 105(5) . . ?
F3A C7A C7 112(5) . . ?
F1 C8 F2 105.8(11) . . ?
F1 C8 C7 116.6(12) . . ?
F2 C8 C7 110.2(9) . . ?
F3 C8 F1 105.4(10) . . ?
F3 C8 F2 104.2(11) . . ?
F3 C8 C7 113.6(10) . . ?
S2 C9 H9 123.8 . . ?
C10 C9 S2 112.4(13) . . ?
C10 C9 H9 123.8 . . ?
S2A C9A H9A 125.4 . . ?
C10A C9A S2A 109(4) . . ?
C10A C9A H9A 125.4 . . ?
C9 C10 H10 125.7 . . ?
C11 C10 C9 108.5(17) . . ?
C11 C10 H10 125.7 . . ?
C9A C10A H10A 121.2 . . ?
C9A C10A C11A 118(5) . . ?
C11A C10A H10A 121.2 . . ?
C10 C11 H11 121.4 . . ?
C12 C11 C10 117.1(16) . . ?
C12 C11 H11 121.4 . . ?
C10A C11A H11A 128.1 . . ?
C10A C11A C12 104(4) . . ?
C12 C11A H11A 128.1 . . ?
C11 C12 S2 109.3(10) . . ?
C11 C12 C13 132.9(11) . . ?
C11A C12 S2A 111(2) . . ?
C13 C12 S2 117.8(5) . . ?
C13 C12 S2A 120.4(9) . . ?
C13 C12 C11A 126(2) . . ?
O3 C13 C12 117.9(5) . . ?
O3 C13 C14 122.6(5) . . ?
C14 C13 C12 119.5(5) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.3(5) . . ?
C15 C14 H14 118.4 . . ?
O4 C15 C14 127.6(5) . . ?
O4 C15 C16 114.1(5) . . ?
C14 C15 C16 118.3(5) . . ?
F4 C16 F5 118(3) . . ?
F4 C16 F6 108.4(16) . . ?
F4 C16 C15 109.3(14) . . ?
F4A C16 F6A 101.6(18) . . ?
F4A C16 C15 113.9(17) . . ?
F5 C16 F6 107(2) . . ?
F5 C16 C15 107(2) . . ?
F5A C16 F4A 109.2(16) . . ?
F5A C16 F6A 104.5(12) . . ?
F5A C16 C15 117.7(11) . . ?
F6 C16 C15 106.3(17) . . ?
F6A C16 C15 108.3(9) . . ?
S3 C17 H17 123.7 . . ?
C18 C17 S3 112.6(6) . . ?
C18 C17 H17 123.7 . . ?
C17 C18 H18 122.4 . . ?
C17 C18 C19 115.2(6) . . ?
C19 C18 H18 122.4 . . ?
C18 C19 H19 125.8 . . ?
C18 C19 C20 108.3(6) . . ?
C20 C19 H19 125.8 . . ?
C19 C20 S3 111.9(4) . . ?
C19 C20 C21 129.8(5) . . ?
C21 C20 S3 118.2(4) . . ?
O5 C21 C20 117.6(5) . . ?
O5 C21 C22 122.9(5) . . ?
C22 C21 C20 119.5(5) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123.3(5) . . ?
C23 C22 H22 118.3 . . ?
O6 C23 C22 129.0(5) . . ?
O6 C23 C24 113.5(6) . . ?
C22 C23 C24 117.5(6) . . ?
F7 C24 F8 103.2(12) . . ?
F7 C24 F9 107.9(19) . . ?
F7 C24 C23 114.6(11) . . ?
F7A C24 C23 105.1(13) . . ?
F8 C24 C23 108.9(10) . . ?
F8A C24 F7A 110.7(18) . . ?
F8A C24 C23 113.4(18) . . ?
F9 C24 F8 108.3(16) . . ?
F9 C24 C23 113.4(17) . . ?
F9A C24 F7A 103.3(14) . . ?
F9A C24 F8A 110.3(17) . . ?
F9A C24 C23 113.5(10) . . ?
N1 C25 N2 124.5(4) . . ?
N1 C25 C26 117.8(4) . . ?
N2 C25 C26 117.8(4) . . ?
N3 C26 C25 115.4(4) . . ?
N3 C26 C27 122.5(4) . . ?
C27 C26 C25 122.1(4) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(5) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.7(5) . . ?
C30 C29 H29 120.6 . . ?
N3 C30 C29 123.4(5) . . ?
N3 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
Cl1 C31 H31A 108.5 . . ?
Cl1 C31 H31B 108.5 . . ?
Cl2 C31 Cl1 115.2(6) . . ?
Cl2 C31 H31A 108.5 . . ?
Cl2 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?

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 C5 C4 -166.0(4) . . . . ?
Dy1 O1 C5 C6 16.1(8) . . . . ?
Dy1 O2 C7 C6 -12.2(10) . . . . ?
Dy1 O2 C7 C7A 156(3) . . . . ?
Dy1 O2 C7 C8 177.5(8) . . . . ?
Dy1 O3 C13 C12 178.8(3) . . . . ?
Dy1 O3 C13 C14 -1.7(8) . . . . ?
Dy1 O4 C15 C14 -22.0(9) . . . . ?
Dy1 O4 C15 C16 158.4(4) . . . . ?
Dy1 O5 C21 C20 165.4(3) . . . . ?
Dy1 O5 C21 C22 -16.1(8) . . . . ?
Dy1 O6 C23 C22 6.1(9) . . . . ?
Dy1 O6 C23 C24 -175.1(5) . . . . ?
Dy1 N1 C25 N2 177.8(3) . . . . ?
Dy1 N1 C25 C26 -1.3(5) . . . . ?
Dy1 N3 C26 C25 -12.5(6) . . . . ?
Dy1 N3 C26 C27 167.9(4) . . . . ?
Dy1 N3 C30 C29 -167.8(5) . . . . ?
S1 C1 C2 C3 -2.5(13) . . . . ?
S1 C4 C5 O1 -1.9(7) . . . . ?
S1 C4 C5 C6 176.2(5) . . . . ?
S1A C1A C2A C3A -3(9) . . . . ?
S1A C4 C5 O1 -157.6(13) . . . . ?
S1A C4 C5 C6 20.4(15) . . . . ?
S2 C9 C10 C11 -11(3) . . . . ?
S2 C12 C13 O3 -0.6(7) . . . . ?
S2 C12 C13 C14 179.8(5) . . . . ?
S2A C9A C10A C11A 30(10) . . . . ?
S2A C12 C13 O3 177.6(13) . . . . ?
S2A C12 C13 C14 -2.0(14) . . . . ?
S3 C17 C18 C19 -1.1(10) . . . . ?
S3 C20 C21 O5 -2.3(7) . . . . ?
S3 C20 C21 C22 179.1(4) . . . . ?
O1 C5 C6 C7 4.7(9) . . . . ?
O2 C7 C7A F1A -166(4) . . . . ?
O2 C7 C7A F2A 70(5) . . . . ?
O2 C7 C7A F3A -53(5) . . . . ?
O2 C7 C8 F1 -169.1(10) . . . . ?
O2 C7 C8 F2 -48.6(13) . . . . ?
O2 C7 C8 F3 67.9(11) . . . . ?
O3 C13 C14 C15 7.7(9) . . . . ?
O4 C15 C16 F4 -90(4) . . . . ?
O4 C15 C16 F4A 57.3(19) . . . . ?
O4 C15 C16 F5 39(3) . . . . ?
O4 C15 C16 F5A -173(2) . . . . ?
O4 C15 C16 F6 153(2) . . . . ?
O4 C15 C16 F6A -54.9(15) . . . . ?
O5 C21 C22 C23 0.6(9) . . . . ?
O6 C23 C24 F7 62(2) . . . . ?
O6 C23 C24 F7A 104(2) . . . . ?
O6 C23 C24 F8 -53.2(19) . . . . ?
O6 C23 C24 F8A -135(2) . . . . ?
O6 C23 C24 F9 -174(2) . . . . ?
O6 C23 C24 F9A -8(3) . . . . ?
N1 N2 C25 N1 0.4(7) 5_666 . . . ?
N1 N2 C25 C26 179.4(4) 5_666 . . . ?
N1 C25 C26 N3 8.6(6) . . . . ?
N1 C25 C26 C27 -171.8(4) . . . . ?
N2 N1 C25 N2 -0.4(7) 5_666 . . . ?
N2 N1 C25 C26 -179.5(4) 5_666 . . . ?
N2 C25 C26 N3 -170.6(4) . . . . ?
N2 C25 C26 C27 9.0(7) . . . . ?
N3 C26 C27 C28 -0.9(8) . . . . ?
C1 S1 C4 C3 4.2(8) . . . . ?
C1 S1 C4 C5 179.2(6) . . . . ?
C1 C2 C3 C4 5.4(14) . . . . ?
C1A S1A C4 C3A 0(6) . . . . ?
C1A S1A C4 C5 165(2) . . . . ?
C1A C2A C3A C4 2(10) . . . . ?
C2 C3 C4 S1 -6.1(11) . . . . ?
C2 C3 C4 C5 179.5(7) . . . . ?
C2A C3A C4 S1A -1(10) . . . . ?
C2A C3A C4 C5 -169(6) . . . . ?
C3 C4 C5 O1 172.3(8) . . . . ?
C3 C4 C5 C6 -9.7(11) . . . . ?
C3A C4 C5 O1 8(5) . . . . ?
C3A C4 C5 C6 -174(5) . . . . ?
C4 S1 C1 C2 -1.0(9) . . . . ?
C4 S1A C1A C2A 2(5) . . . . ?
C4 C5 C6 C7 -173.2(6) . . . . ?
C5 C6 C7 O2 -6.0(11) . . . . ?
C5 C6 C7 C7A -173(4) . . . . ?
C5 C6 C7 C8 163.9(10) . . . . ?
C6 C7 C7A F1A 3(6) . . . . ?
C6 C7 C7A F2A -121(5) . . . . ?
C6 C7 C7A F3A 116(5) . . . . ?
C6 C7 C8 F1 19.5(14) . . . . ?
C6 C7 C8 F2 140.0(10) . . . . ?
C6 C7 C8 F3 -103.5(11) . . . . ?
C9 S2 C12 C11 -3.9(13) . . . . ?
C9 S2 C12 C13 176.7(7) . . . . ?
C9 C10 C11 C12 9(4) . . . . ?
C9A S2A C12 C11A 22(5) . . . . ?
C9A S2A C12 C13 -173(4) . . . . ?
C9A C10A C11A C12 -13(8) . . . . ?
C10 C11 C12 S2 -2(3) . . . . ?
C10 C11 C12 C13 177.2(18) . . . . ?
C10A C11A C12 S2A -10(5) . . . . ?
C10A C11A C12 C13 -174(3) . . . . ?
C11 C12 C13 O3 -179.8(15) . . . . ?
C11 C12 C13 C14 0.7(17) . . . . ?
C11A C12 C13 O3 -20(3) . . . . ?
C11A C12 C13 C14 161(3) . . . . ?
C12 S2 C9 C10 9(2) . . . . ?
C12 S2A C9A C10A -29(7) . . . . ?
C12 C13 C14 C15 -172.8(5) . . . . ?
C13 C14 C15 O4 4.0(10) . . . . ?
C13 C14 C15 C16 -176.5(6) . . . . ?
C14 C15 C16 F4 90(4) . . . . ?
C14 C15 C16 F4A -122.3(18) . . . . ?
C14 C15 C16 F5 -140(3) . . . . ?
C14 C15 C16 F5A 7(2) . . . . ?
C14 C15 C16 F6 -26(2) . . . . ?
C14 C15 C16 F6A 125.5(14) . . . . ?
C17 S3 C20 C19 -0.3(5) . . . . ?
C17 S3 C20 C21 -177.9(5) . . . . ?
C17 C18 C19 C20 0.9(9) . . . . ?
C18 C19 C20 S3 -0.2(6) . . . . ?
C18 C19 C20 C21 177.0(6) . . . . ?
C19 C20 C21 O5 -179.3(5) . . . . ?
C19 C20 C21 C22 2.1(9) . . . . ?
C20 S3 C17 C18 0.8(7) . . . . ?
C20 C21 C22 C23 179.1(5) . . . . ?
C21 C22 C23 O6 3.9(10) . . . . ?
C21 C22 C23 C24 -174.9(6) . . . . ?
C22 C23 C24 F7 -119(2) . . . . ?
C22 C23 C24 F7A -77(2) . . . . ?
C22 C23 C24 F8 125.7(18) . . . . ?
C22 C23 C24 F8A 44(2) . . . . ?
C22 C23 C24 F9 5(3) . . . . ?
C22 C23 C24 F9A 171(3) . . . . ?
C25 C26 C27 C28 179.6(5) . . . . ?
C26 N3 C30 C29 -0.1(8) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C28 C29 C30 1.3(9) . . . . ?
C28 C29 C30 N3 -1.1(10) . . . . ?
C30 N3 C26 C25 -179.3(4) . . . . ?
C30 N3 C26 C27 1.1(7) . . . . ?

_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_exp_11542
_database_code_depnum_ccdc_archive 'CCDC 2306041'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H18 Dy2 F36 N8 O14'
_chemical_formula_sum            'C40 H18 Dy2 F36 N8 O14'
_chemical_formula_weight         1843.62
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.3888(11)
_cell_length_b                   13.7920(10)
_cell_length_c                   18.7166(14)
_cell_angle_alpha                88.227(6)
_cell_angle_beta                 86.765(6)
_cell_angle_gamma                74.619(7)
_cell_volume                     3078.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.8410
_cell_measurement_theta_min      3.3050
_shelx_estimated_absorpt_T_max   0.391
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    14.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.1704
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20818
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.324
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5356
_reflns_number_total             10861
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         10861
_refine_ls_number_restraints     1177
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      0.952
_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)+(0.0314P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C7-C6 \\sim C7-C6A
 with sigma of 0.02
 F9A-C6A \\sim F9-C6 \\sim F7-C6 \\sim F8-C6 \\sim F8A-C6A \\sim F7A-C6A
 with sigma of 0.02
 C12-C11 \\sim C12-C11A
 with sigma of 0.02
 F18-C11 \\sim F17-C11 \\sim F16-C11 \\sim F18A-C11A \\sim F17A-C11A \\sim
F16A-C11A
 with sigma of 0.02
 F1-C1 \\sim F1A-C1A
 with sigma of 0.02
 F2-C1 \\sim F2A-C1A
 with sigma of 0.02
 F3-C1 \\sim F3A-C1A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-C2 \\sim F1A-C2
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-C2 \\sim F2A-C2
 with sigma of 0.04
 F3-C2 \\sim F3A-C2
 with sigma of 0.04
 C2-C1 \\sim C2-C1A
 with sigma of 0.02
 F1-C1 \\sim F2-C1 \\sim F3-C1 \\sim F3A-C1A \\sim F2A-C1A \\sim F1A-C1A
 with sigma of 0.02
 F4-C5 \\sim F4A-C5
 with sigma of 0.02
 F5-C5 \\sim F5A-C5
 with sigma of 0.02
 F6-C5 \\sim F6A-C5
 with sigma of 0.02
 F5A-C5 \\sim F5-C5 \\sim F6A-C5 \\sim F6-C5 \\sim F4A-C5 \\sim F4-C5
 with sigma of 0.02
 F31-C36 \\sim F31A-C36 \\sim F32A-C36 \\sim F32-C36 \\sim F33A-C36 \\sim
F33-C36
 with sigma of 0.02
 F34-C40 \\sim F34A-C40 \\sim F36-C40 \\sim F36A-C40 \\sim F35-C40 \\sim
F35A-C40
 with sigma of 0.02
 C9-C10A \\sim C9-C10
 with sigma of 0.02
 F11-C10 \\sim F11A-C10A \\sim F12-C10 \\sim F10-C10 \\sim F10A-C10A \\sim
F12A-C10A
 with sigma of 0.02
 F26A-C31 \\sim F27-C31 \\sim F27A-C31 \\sim F25-C31 \\sim F25A-C31 \\sim
F26-C31
 with sigma of 0.02
 F12A-F10A \\sim F12A-F11A \\sim F11A-F10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F7 \\sim F8 \\sim F9 \\sim C6 \\sim C6A \\sim F8A \\sim F7A \\sim F9A \\sim C7:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F16 \\sim F17 \\sim F18 \\sim C11 \\sim C11A \\sim F18A \\sim F16A \\sim F17A
\\sim C12: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
F1 \\sim F2 \\sim F3 \\sim C1 \\sim C1A \\sim F1A \\sim F2A \\sim F3A \\sim C2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F4 \\sim F5 \\sim F6 \\sim C5 \\sim F4A \\sim F6A \\sim F5A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F31 \\sim F32 \\sim F33 \\sim C36 \\sim F33A \\sim F31A \\sim F32A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F34 \\sim F35 \\sim F36 \\sim C40 \\sim F36A \\sim F34A \\sim F35A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F10 \\sim F11 \\sim F12 \\sim C10 \\sim F10A \\sim C10A \\sim F11A \\sim F12A
\\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
F25 \\sim F26 \\sim F27 \\sim C31 \\sim F27A \\sim F25A \\sim F26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C7, C6A, F8A, F7A, F9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, F9, C6, F7, F8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C12, C11, F17, F16, F18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C12, C11A, F16A, F18A, F17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, F1, F2, F3, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2, C1A, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C10, F11, F10, F12, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C10A, C9, F11A, F10A, F12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C6A)=Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C6)=FVAR(1)
 Sof(C11A)=Sof(F18A)=Sof(F16A)=Sof(F17A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(C11)=FVAR(2)
 Sof(C1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C1)=FVAR(3)
 Sof(F4A)=Sof(F6A)=Sof(F5A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(F33A)=Sof(F31A)=Sof(F32A)=1-FVAR(5)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(5)
 Sof(F36A)=Sof(F34A)=Sof(F35A)=1-FVAR(6)
 Sof(F34)=Sof(F35)=Sof(F36)=FVAR(6)
 Sof(F10A)=Sof(C10A)=Sof(F11A)=Sof(F12A)=1-FVAR(7)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(C10)=FVAR(7)
 Sof(F27A)=Sof(F25A)=Sof(F26A)=1-FVAR(8)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(8)
6.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C3(H3), C8(H8A), C13(H13), C16(H16), C17(H17), C18(H18),
 C23(H23), C24(H24), C25(H25), C28(H28), C33(H33), C38(H38)
;
_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 0.27728(6) 0.31254(5) 0.23208(4) 0.0501(7) Uani 1 1 d . . . . .
Dy2 Dy 0.27868(6) 0.86543(5) 0.26843(4) 0.0516(7) Uani 1 1 d . . . . .
F1 F 0.646(4) 0.655(3) 0.1845(19) 0.127(7) Uani 0.284(11) 1 d D U P A 1
F2 F 0.753(2) 0.739(3) 0.225(2) 0.122(7) Uani 0.284(11) 1 d D U P A 1
F3 F 0.670(3) 0.640(2) 0.2955(17) 0.131(7) Uani 0.284(11) 1 d D U P A 1
F4 F 0.6063(17) 0.9757(13) 0.4211(10) 0.114(5) Uani 0.606(12) 1 d D U P B 1
F5 F 0.574(2) 1.0848(14) 0.3377(9) 0.117(5) Uani 0.606(12) 1 d D U P B 1
F6 F 0.4499(14) 1.0700(15) 0.4142(10) 0.112(5) Uani 0.606(12) 1 d D U P B 1
F7 F 0.520(2) 0.7781(19) 0.4822(15) 0.125(6) Uani 0.412(13) 1 d D U P C 1
F8 F 0.395(3) 0.750(2) 0.5538(13) 0.138(7) Uani 0.412(13) 1 d D U P C 1
F9 F 0.485(3) 0.670(2) 0.4478(15) 0.113(6) Uani 0.412(13) 1 d D U P C 1
F10 F 0.206(2) 1.1186(16) 0.4821(15) 0.104(5) Uani 0.48(2) 1 d D U P D 1
F11 F 0.057(3) 1.1242(19) 0.4288(13) 0.120(6) Uani 0.48(2) 1 d D U P D 1
F12 F 0.071(2) 1.056(2) 0.5295(15) 0.110(6) Uani 0.48(2) 1 d D U P D 1
F13 F 0.0488(12) 0.7090(9) 0.4401(6) 0.155(5) Uani 1 1 d . . . . .
F14 F -0.0907(9) 0.7173(10) 0.3802(7) 0.177(6) Uani 1 1 d . . . . .
F15 F 0.0636(10) 0.6166(8) 0.3537(7) 0.150(5) Uani 1 1 d . . . . .
F16 F -0.107(2) 1.062(2) 0.1798(17) 0.163(7) Uani 0.525(16) 1 d D U P E 1
F17 F -0.1753(18) 0.936(2) 0.1851(15) 0.153(7) Uani 0.525(16) 1 d D U P E 1
F18 F -0.047(2) 0.947(2) 0.1189(15) 0.158(6) Uani 0.525(16) 1 d D U P E 1
F19 F 0.0587(10) 0.5562(9) 0.0661(6) 0.155(5) Uani 1 1 d . . . . .
F20 F 0.0284(14) 0.6569(8) 0.1464(7) 0.183(7) Uani 1 1 d . . . . .
F21 F -0.0984(9) 0.5977(11) 0.1183(7) 0.186(7) Uani 1 1 d . . . . .
F22 F -0.1811(9) 0.4411(11) 0.3382(6) 0.183(7) Uani 1 1 d . . . . .
F23 F -0.0894(10) 0.2959(10) 0.3515(8) 0.177(6) Uani 1 1 d . . . . .
F24 F -0.0497(10) 0.4058(12) 0.4051(6) 0.174(7) Uani 1 1 d . . . . .
F25 F -0.0113(13) 0.2548(13) 0.0797(10) 0.147(6) Uani 0.758(13) 1 d D U P F 1
F26 F 0.0822(15) 0.2115(13) -0.0148(7) 0.135(6) Uani 0.758(13) 1 d D U P F 1
F27 F 0.1040(14) 0.1118(9) 0.0755(10) 0.126(6) Uani 0.758(13) 1 d D U P F 1
F28 F 0.4699(11) 0.4115(10) 0.0249(6) 0.161(6) Uani 1 1 d . . . . .
F29 F 0.3382(11) 0.4313(9) -0.0443(6) 0.166(6) Uani 1 1 d . . . . .
F30 F 0.4590(10) 0.2941(8) -0.0397(6) 0.160(5) Uani 1 1 d . . . . .
F31 F 0.4901(18) -0.0284(11) 0.1224(10) 0.103(5) Uani 0.591(13) 1 d D U P G 1
F32 F 0.493(2) 0.0847(13) 0.0427(8) 0.119(6) Uani 0.591(13) 1 d D U P G 1
F33 F 0.6386(13) 0.0141(16) 0.0911(12) 0.125(6) Uani 0.591(13) 1 d D U P G 1
F34 F 0.7276(14) 0.2931(16) 0.1948(10) 0.136(6) Uani 0.694(13) 1 d D U P H 1
F35 F 0.6175(15) 0.3851(12) 0.2734(12) 0.143(6) Uani 0.694(13) 1 d D U P H 1
F36 F 0.7083(14) 0.2345(14) 0.2989(10) 0.142(6) Uani 0.694(13) 1 d D U P H 1
N1 N 0.3187(10) 0.5161(8) 0.4273(6) 0.072(3) Uani 1 1 d . . . . .
N2 N 0.2794(9) 0.3838(7) 0.3606(5) 0.060(3) Uani 1 1 d . . . . .
N3 N 0.3315(8) 0.4780(7) 0.2400(5) 0.057(3) Uani 1 1 d . . . . .
N4 N 0.3639(9) 0.5326(7) 0.1816(5) 0.069(3) Uani 1 1 d . . . . .
H4 H 0.399931 0.503901 0.143976 0.083 Uiso 1 1 calc R U . . .
N5 N 0.2881(10) 0.6524(8) 0.0688(6) 0.069(3) Uani 1 1 d . . . . .
N6 N 0.2708(9) 0.7988(7) 0.1369(5) 0.056(3) Uani 1 1 d . . . . .
N7 N 0.3344(8) 0.6742(7) 0.2502(5) 0.051(3) Uani 1 1 d . . . . .
N8 N 0.3740(9) 0.6037(7) 0.3048(5) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.414572 0.613907 0.338053 0.083 Uiso 1 1 calc R U . . .
O1 O 0.3987(7) 0.9715(5) 0.3095(4) 0.060(2) Uani 1 1 d . . . . .
O2 O 0.4679(7) 0.8030(6) 0.2267(5) 0.069(3) Uani 1 1 d . . . . .
O3 O 0.1860(7) 0.9762(6) 0.3605(5) 0.064(3) Uani 1 1 d . . . . .
O4 O 0.3552(7) 0.7904(6) 0.3743(5) 0.066(3) Uani 1 1 d . . . . .
O5 O 0.0947(8) 0.9307(7) 0.2257(5) 0.072(3) Uani 1 1 d . . . . .
O6 O 0.1537(8) 0.7799(7) 0.3272(5) 0.075(3) Uani 1 1 d . . . . .
O7 O 0.1493(7) 0.4526(6) 0.1767(5) 0.068(3) Uani 1 1 d . . . . .
O8 O 0.0997(7) 0.3404(6) 0.2920(4) 0.064(3) Uani 1 1 d . . . . .
O9 O 0.1814(7) 0.2442(6) 0.1529(5) 0.064(2) Uani 1 1 d . . . . .
O10 O 0.3517(7) 0.3442(6) 0.1190(4) 0.059(2) Uani 1 1 d . . . . .
O11 O 0.4000(7) 0.1494(6) 0.1838(4) 0.062(2) Uani 1 1 d . . . . .
O12 O 0.4641(7) 0.2886(6) 0.2597(4) 0.064(2) Uani 1 1 d . . . . .
O13 O 0.2597(7) 0.1718(5) 0.3056(4) 0.066(3) Uani 1 1 d . . . . .
H13A H 0.316717 0.153023 0.330876 0.099 Uiso 1 1 d R U . . .
H13B H 0.200817 0.188853 0.332876 0.099 Uiso 1 1 d R U . . .
O14 O 0.2614(7) 1.0140(5) 0.1950(4) 0.064(2) Uani 1 1 d . . . . .
H14A H 0.317088 1.004437 0.164978 0.096 Uiso 1 1 d R U . . .
H14B H 0.201108 1.025587 0.172748 0.096 Uiso 1 1 d R U . . .
C1 C 0.659(2) 0.709(2) 0.2411(17) 0.115(5) Uani 0.284(11) 1 d D U P A 1
C2 C 0.5561(14) 0.7999(13) 0.2547(9) 0.096(4) Uani 1 1 d D U . . .
C3 C 0.5779(13) 0.8631(11) 0.3037(8) 0.088(5) Uani 1 1 d . . . . .
H3 H 0.648603 0.848119 0.322214 0.106 Uiso 1 1 calc R U . . .
C4 C 0.4993(12) 0.9474(10) 0.3262(7) 0.064(4) Uani 1 1 d . . . . .
C5 C 0.5343(13) 1.0175(12) 0.3727(9) 0.107(4) Uani 1 1 d D U . . .
C6 C 0.429(2) 0.747(3) 0.4856(14) 0.115(5) Uani 0.412(13) 1 d D U P C 1
C7 C 0.3369(17) 0.8141(12) 0.4385(8) 0.098(4) Uani 1 1 d D U . . .
C8 C 0.2637(14) 0.8966(11) 0.4662(7) 0.089(6) Uani 1 1 d . . . . .
H8A H 0.259075 0.902619 0.515708 0.107 Uiso 1 1 calc R U . . .
C9 C 0.1954(15) 0.9725(11) 0.4274(9) 0.087(4) Uani 1 1 d D U . . .
C10 C 0.1332(19) 1.0647(18) 0.4698(13) 0.102(4) Uani 0.48(2) 1 d D U P D 1
C11 C -0.083(2) 0.963(2) 0.1861(17) 0.151(6) Uani 0.525(16) 1 d D U P E 1
C12 C 0.0006(16) 0.9138(17) 0.2413(12) 0.133(6) Uani 1 1 d D U . . .
C13 C -0.0259(13) 0.8473(13) 0.2878(9) 0.101(6) Uani 1 1 d . . . . .
H13 H -0.099588 0.843088 0.293298 0.121 Uiso 1 1 calc R U . . .
C14 C 0.0560(13) 0.7843(10) 0.3280(8) 0.068(4) Uani 1 1 d . . . . .
C15 C 0.0175(18) 0.7067(16) 0.3776(12) 0.103(6) Uani 1 1 d . . . . .
C16 C 0.2889(13) 0.4718(10) 0.4867(7) 0.078(5) Uani 1 1 d . . . . .
H16 H 0.292218 0.501137 0.530297 0.094 Uiso 1 1 calc R U . . .
C17 C 0.2534(13) 0.3852(12) 0.4873(8) 0.088(5) Uani 1 1 d . . . . .
H17 H 0.232561 0.356588 0.529756 0.105 Uiso 1 1 calc R U . . .
C18 C 0.2505(12) 0.3443(11) 0.4234(8) 0.078(4) Uani 1 1 d . . . . .
H18 H 0.227390 0.285476 0.422398 0.094 Uiso 1 1 calc R U . . .
C19 C 0.3137(11) 0.4694(9) 0.3678(7) 0.056(3) Uani 1 1 d . . . . .
C20 C 0.3413(11) 0.5169(8) 0.2996(7) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.3340(10) 0.6334(9) 0.1893(7) 0.054(3) Uani 1 1 d . . . . .
C22 C 0.2950(10) 0.6990(9) 0.1281(7) 0.056(3) Uani 1 1 d . . . . .
C23 C 0.2507(12) 0.7133(12) 0.0131(8) 0.080(5) Uani 1 1 d . . . . .
H23 H 0.242640 0.683966 -0.029715 0.096 Uiso 1 1 calc R U . . .
C24 C 0.2235(13) 0.8164(12) 0.0157(8) 0.087(5) Uani 1 1 d . . . . .
H24 H 0.199193 0.857115 -0.023895 0.105 Uiso 1 1 calc R U . . .
C25 C 0.2343(11) 0.8548(10) 0.0795(7) 0.073(4) Uani 1 1 d . . . . .
H25 H 0.215281 0.924388 0.083587 0.087 Uiso 1 1 calc R U . . .
C26 C -0.0836(19) 0.3872(17) 0.3451(11) 0.105(7) Uani 1 1 d . . . . .
C27 C 0.0026(11) 0.3981(11) 0.2873(8) 0.071(4) Uani 1 1 d . . . . .
C28 C -0.0291(12) 0.4690(11) 0.2330(8) 0.087(5) Uani 1 1 d . . . . .
H28 H -0.104274 0.503645 0.230415 0.104 Uiso 1 1 calc R U . . .
C29 C 0.0486(12) 0.4896(10) 0.1824(8) 0.067(4) Uani 1 1 d . . . . .
C30 C 0.0042(18) 0.5751(17) 0.1245(12) 0.112(7) Uani 1 1 d . . . . .
C31 C 0.0928(17) 0.2066(12) 0.0556(9) 0.130(6) Uani 1 1 d D U . . .
C32 C 0.1796(11) 0.2494(9) 0.0869(8) 0.067(4) Uani 1 1 d . . . . .
C33 C 0.2456(13) 0.2876(10) 0.0367(7) 0.077(5) Uani 1 1 d . . . . .
H33 H 0.233616 0.285408 -0.011704 0.092 Uiso 1 1 calc R U . . .
C34 C 0.3294(13) 0.3292(10) 0.0581(7) 0.068(4) Uani 1 1 d . . . . .
C35 C 0.4035(19) 0.3652(17) -0.0018(9) 0.100(6) Uani 1 1 d . . . . .
C36 C 0.5305(12) 0.0483(12) 0.1061(9) 0.104(5) Uani 1 1 d D U . . .
C37 C 0.4974(13) 0.1312(9) 0.1603(7) 0.061(4) Uani 1 1 d . . . . .
C38 C 0.5778(11) 0.1780(10) 0.1736(7) 0.070(4) Uani 1 1 d . . . . .
H38 H 0.646734 0.161025 0.148285 0.085 Uiso 1 1 calc R U . . .
C39 C 0.5553(12) 0.2520(10) 0.2258(8) 0.067(4) Uani 1 1 d . . . . .
C40 C 0.6499(15) 0.2935(13) 0.2473(10) 0.132(6) Uani 1 1 d D U . . .
C6A C 0.398(2) 0.7397(17) 0.4964(13) 0.114(5) Uani 0.588(13) 1 d D U P C 2
F8A F 0.3331(18) 0.6913(13) 0.5319(9) 0.133(6) Uani 0.588(13) 1 d D U P C 2
F7A F 0.457(2) 0.7817(15) 0.5359(11) 0.130(6) Uani 0.588(13) 1 d D U P C 2
F9A F 0.457(3) 0.6534(15) 0.4729(12) 0.118(6) Uani 0.588(13) 1 d D U P C 2
C11A C -0.088(2) 1.001(2) 0.2096(19) 0.150(6) Uani 0.475(16) 1 d D U P E 2
F18A F -0.088(3) 0.994(3) 0.1396(18) 0.166(7) Uani 0.475(16) 1 d D U P E 2
F16A F -0.076(3) 1.092(2) 0.2173(19) 0.177(8) Uani 0.475(16) 1 d D U P E 2
F17A F -0.1910(19) 1.012(2) 0.2336(16) 0.151(7) Uani 0.475(16) 1 d D U P E 2
C1A C 0.6558(17) 0.7191(15) 0.2207(10) 0.114(4) Uani 0.716(11) 1 d D U P A 2
F1A F 0.6241(14) 0.6333(11) 0.2144(9) 0.128(5) Uani 0.716(11) 1 d D U P A 2
F2A F 0.6932(12) 0.7476(11) 0.1568(8) 0.127(5) Uani 0.716(11) 1 d D U P A 2
F3A F 0.7427(13) 0.6902(12) 0.2647(9) 0.135(5) Uani 0.716(11) 1 d D U P A 2
F4A F 0.501(3) 0.999(2) 0.4379(10) 0.119(6) Uani 0.394(12) 1 d D U P B 2
F6A F 0.487(2) 1.1119(13) 0.3550(16) 0.097(6) Uani 0.394(12) 1 d D U P B 2
F5A F 0.6424(16) 1.012(2) 0.3721(18) 0.116(6) Uani 0.394(12) 1 d D U P B 2
F33A F 0.609(2) 0.057(2) 0.0576(15) 0.116(7) Uani 0.409(13) 1 d D U P G 2
F31A F 0.584(3) -0.0382(15) 0.1370(13) 0.119(7) Uani 0.409(13) 1 d D U P G 2
F32A F 0.4456(17) 0.031(2) 0.0744(14) 0.105(6) Uani 0.409(13) 1 d D U P G 2
F36A F 0.644(4) 0.329(4) 0.3133(15) 0.142(8) Uani 0.306(13) 1 d D U P H 2
F34A F 0.756(2) 0.248(4) 0.229(3) 0.142(8) Uani 0.306(13) 1 d D U P H 2
F35A F 0.640(3) 0.375(3) 0.203(2) 0.138(8) Uani 0.306(13) 1 d D U P H 2
F10A F 0.155(2) 1.1481(14) 0.4475(14) 0.110(6) Uani 0.52(2) 1 d D U P D 2
C10A C 0.1198(18) 1.0656(14) 0.4625(12) 0.103(4) Uani 0.52(2) 1 d D U P D 2
F11A F 0.0144(16) 1.0850(16) 0.4425(11) 0.113(5) Uani 0.52(2) 1 d D U P D 2
F12A F 0.122(2) 1.049(2) 0.5333(11) 0.113(6) Uani 0.52(2) 1 d D U P D 2
F27A F 0.039(4) 0.152(4) 0.097(3) 0.131(8) Uani 0.242(13) 1 d D U P F 2
F25A F 0.018(4) 0.262(4) 0.013(3) 0.138(8) Uani 0.242(13) 1 d D U P F 2
F26A F 0.146(3) 0.135(3) 0.009(2) 0.138(8) Uani 0.242(13) 1 d D U P F 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 N2 2.630(10) . ?
Dy1 N3 2.555(9) . ?
Dy1 O7 2.400(8) . ?
Dy1 O8 2.355(8) . ?
Dy1 O9 2.318(9) . ?
Dy1 O10 2.336(8) . ?
Dy1 O11 2.520(8) . ?
Dy1 O12 2.336(9) . ?
Dy1 O13 2.394(7) . ?
Dy2 N6 2.669(9) . ?
Dy2 N7 2.572(9) . ?
Dy2 O1 2.509(8) . ?
Dy2 O2 2.368(8) . ?
Dy2 O3 2.374(8) . ?
Dy2 O4 2.336(9) . ?
Dy2 O5 2.391(9) . ?
Dy2 O6 2.386(9) . ?
Dy2 O14 2.400(7) . ?
F1 C1 1.351(16) . ?
F2 C1 1.358(16) . ?
F3 C1 1.355(16) . ?
F4 C5 1.318(14) . ?
F5 C5 1.301(14) . ?
F6 C5 1.327(14) . ?
F7 C6 1.312(17) . ?
F8 C6 1.319(16) . ?
F9 C6 1.309(16) . ?
F10 C10 1.343(15) . ?
F11 C10 1.340(15) . ?
F12 C10 1.341(15) . ?
F13 C15 1.26(2) . ?
F14 C15 1.31(2) . ?
F15 C15 1.30(2) . ?
F16 C11 1.313(17) . ?
F17 C11 1.298(17) . ?
F18 C11 1.316(18) . ?
F19 C30 1.25(2) . ?
F20 C30 1.32(3) . ?
F21 C30 1.24(2) . ?
F22 C26 1.25(2) . ?
F23 C26 1.28(2) . ?
F24 C26 1.28(2) . ?
F25 C31 1.345(14) . ?
F26 C31 1.329(14) . ?
F27 C31 1.321(14) . ?
F28 C35 1.30(2) . ?
F29 C35 1.32(2) . ?
F30 C35 1.25(2) . ?
F31 C36 1.307(14) . ?
F32 C36 1.333(14) . ?
F33 C36 1.314(14) . ?
F34 C40 1.335(14) . ?
F35 C40 1.320(14) . ?
F36 C40 1.355(14) . ?
N1 C16 1.332(14) . ?
N1 C19 1.317(14) . ?
N2 C18 1.351(14) . ?
N2 C19 1.369(14) . ?
N3 N4 1.407(11) . ?
N3 C20 1.279(14) . ?
N4 H4 0.8600 . ?
N4 C21 1.351(13) . ?
N5 C22 1.317(14) . ?
N5 C23 1.342(16) . ?
N6 C22 1.342(13) . ?
N6 C25 1.333(14) . ?
N7 N8 1.404(12) . ?
N7 C21 1.288(14) . ?
N8 H8 0.8600 . ?
N8 C20 1.368(14) . ?
O1 C4 1.256(14) . ?
O2 C2 1.229(16) . ?
O3 C9 1.262(16) . ?
O4 C7 1.248(16) . ?
O5 C12 1.26(2) . ?
O6 C14 1.194(15) . ?
O7 C29 1.216(14) . ?
O8 C27 1.260(15) . ?
O9 C32 1.237(14) . ?
O10 C34 1.225(14) . ?
O11 C37 1.224(14) . ?
O12 C39 1.253(14) . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8501 . ?
O14 H14A 0.8494 . ?
O14 H14B 0.8503 . ?
C1 C2 1.55(3) . ?
C2 C3 1.369(19) . ?
C2 C1A 1.55(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(17) . ?
C4 C5 1.48(2) . ?
C5 F4A 1.304(15) . ?
C5 F6A 1.319(15) . ?
C5 F5A 1.321(15) . ?
C6 C7 1.56(3) . ?
C7 C8 1.35(2) . ?
C7 C6A 1.55(2) . ?
C8 H8A 0.9300 . ?
C8 C9 1.376(19) . ?
C9 C10 1.52(2) . ?
C9 C10A 1.52(2) . ?
C11 C12 1.52(3) . ?
C12 C13 1.34(2) . ?
C12 C11A 1.53(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(19) . ?
C14 C15 1.55(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.346(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.481(15) . ?
C21 C22 1.459(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.348(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.509(19) . ?
C27 C28 1.387(18) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(17) . ?
C29 C30 1.58(2) . ?
C31 C32 1.51(2) . ?
C31 F27A 1.332(17) . ?
C31 F25A 1.327(17) . ?
C31 F26A 1.347(17) . ?
C32 C33 1.392(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(18) . ?
C34 C35 1.561(19) . ?
C36 C37 1.510(19) . ?
C36 F33A 1.318(15) . ?
C36 F31A 1.333(15) . ?
C36 F32A 1.314(15) . ?
C37 C38 1.359(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.398(17) . ?
C39 C40 1.51(2) . ?
C40 F36A 1.334(17) . ?
C40 F34A 1.331(17) . ?
C40 F35A 1.357(17) . ?
C6A F8A 1.312(15) . ?
C6A F7A 1.314(14) . ?
C6A F9A 1.298(15) . ?
C11A F18A 1.315(17) . ?
C11A F16A 1.311(18) . ?
C11A F17A 1.298(17) . ?
C1A F1A 1.353(14) . ?
C1A F2A 1.344(14) . ?
C1A F3A 1.359(14) . ?
F10A C10A 1.341(15) . ?
C10A F11A 1.335(15) . ?
C10A F12A 1.338(15) . ?

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
N3 Dy1 N2 62.8(3) . . ?
O7 Dy1 N2 100.4(3) . . ?
O7 Dy1 N3 66.4(3) . . ?
O7 Dy1 O11 132.5(3) . . ?
O8 Dy1 N2 69.1(3) . . ?
O8 Dy1 N3 105.4(3) . . ?
O8 Dy1 O7 70.8(3) . . ?
O8 Dy1 O11 127.8(3) . . ?
O8 Dy1 O13 67.6(3) . . ?
O9 Dy1 N2 147.0(3) . . ?
O9 Dy1 N3 135.6(3) . . ?
O9 Dy1 O7 74.0(3) . . ?
O9 Dy1 O8 78.6(3) . . ?
O9 Dy1 O10 75.4(3) . . ?
O9 Dy1 O11 69.5(3) . . ?
O9 Dy1 O12 136.2(3) . . ?
O9 Dy1 O13 82.9(3) . . ?
O10 Dy1 N2 134.4(3) . . ?
O10 Dy1 N3 73.3(3) . . ?
O10 Dy1 O7 70.6(3) . . ?
O10 Dy1 O8 137.9(3) . . ?
O10 Dy1 O11 71.5(3) . . ?
O10 Dy1 O13 139.0(3) . . ?
O11 Dy1 N2 126.6(3) . . ?
O11 Dy1 N3 126.5(3) . . ?
O12 Dy1 N2 72.1(3) . . ?
O12 Dy1 N3 67.4(3) . . ?
O12 Dy1 O7 130.8(3) . . ?
O12 Dy1 O8 138.7(3) . . ?
O12 Dy1 O10 80.9(3) . . ?
O12 Dy1 O11 68.3(3) . . ?
O12 Dy1 O13 92.0(3) . . ?
O13 Dy1 N2 79.1(3) . . ?
O13 Dy1 N3 140.4(3) . . ?
O13 Dy1 O7 135.4(3) . . ?
O13 Dy1 O11 68.3(3) . . ?
N7 Dy2 N6 62.1(3) . . ?
O1 Dy2 N6 128.0(3) . . ?
O1 Dy2 N7 127.7(3) . . ?
O2 Dy2 N6 74.4(3) . . ?
O2 Dy2 N7 67.3(3) . . ?
O2 Dy2 O1 68.5(3) . . ?
O2 Dy2 O3 134.6(3) . . ?
O2 Dy2 O5 141.3(3) . . ?
O2 Dy2 O6 130.1(3) . . ?
O2 Dy2 O14 90.6(3) . . ?
O3 Dy2 N6 146.9(3) . . ?
O3 Dy2 N7 136.1(3) . . ?
O3 Dy2 O1 68.1(3) . . ?
O3 Dy2 O5 77.2(3) . . ?
O3 Dy2 O6 76.0(3) . . ?
O3 Dy2 O14 85.9(3) . . ?
O4 Dy2 N6 134.1(3) . . ?
O4 Dy2 N7 72.9(3) . . ?
O4 Dy2 O1 73.6(3) . . ?
O4 Dy2 O2 80.7(3) . . ?
O4 Dy2 O3 74.9(3) . . ?
O4 Dy2 O5 136.3(3) . . ?
O4 Dy2 O6 70.8(3) . . ?
O4 Dy2 O14 141.7(3) . . ?
O5 Dy2 N6 70.1(3) . . ?
O5 Dy2 N7 107.5(3) . . ?
O5 Dy2 O1 124.5(3) . . ?
O5 Dy2 O14 67.0(3) . . ?
O6 Dy2 N6 97.2(3) . . ?
O6 Dy2 N7 65.6(3) . . ?
O6 Dy2 O1 134.6(3) . . ?
O6 Dy2 O5 70.3(3) . . ?
O6 Dy2 O14 136.3(3) . . ?
O14 Dy2 N6 77.0(3) . . ?
O14 Dy2 N7 137.0(3) . . ?
O14 Dy2 O1 68.5(3) . . ?
C19 N1 C16 114.6(12) . . ?
C18 N2 Dy1 126.9(9) . . ?
C18 N2 C19 113.7(12) . . ?
C19 N2 Dy1 119.3(8) . . ?
N4 N3 Dy1 125.5(7) . . ?
C20 N3 Dy1 122.7(8) . . ?
C20 N3 N4 111.5(10) . . ?
N3 N4 H4 122.6 . . ?
C21 N4 N3 114.8(9) . . ?
C21 N4 H4 122.6 . . ?
C22 N5 C23 114.9(12) . . ?
C22 N6 Dy2 117.9(8) . . ?
C25 N6 Dy2 126.4(8) . . ?
C25 N6 C22 115.4(11) . . ?
N8 N7 Dy2 123.5(7) . . ?
C21 N7 Dy2 123.4(8) . . ?
C21 N7 N8 113.0(9) . . ?
N7 N8 H8 123.4 . . ?
C20 N8 N7 113.1(10) . . ?
C20 N8 H8 123.4 . . ?
C4 O1 Dy2 130.5(8) . . ?
C2 O2 Dy2 131.3(10) . . ?
C9 O3 Dy2 131.8(10) . . ?
C7 O4 Dy2 133.2(10) . . ?
C12 O5 Dy2 134.2(12) . . ?
C14 O6 Dy2 137.4(10) . . ?
C29 O7 Dy1 134.7(9) . . ?
C27 O8 Dy1 138.6(9) . . ?
C32 O9 Dy1 131.3(8) . . ?
C34 O10 Dy1 133.1(9) . . ?
C37 O11 Dy1 128.3(8) . . ?
C39 O12 Dy1 132.9(9) . . ?
Dy1 O13 H13A 109.0 . . ?
Dy1 O13 H13B 109.6 . . ?
H13A O13 H13B 109.5 . . ?
Dy2 O14 H14A 108.9 . . ?
Dy2 O14 H14B 109.3 . . ?
H14A O14 H14B 109.5 . . ?
F1 C1 F2 106(3) . . ?
F1 C1 F3 103(2) . . ?
F1 C1 C2 112(2) . . ?
F2 C1 C2 111(2) . . ?
F3 C1 F2 113(3) . . ?
F3 C1 C2 112(2) . . ?
O2 C2 C1 119.2(18) . . ?
O2 C2 C3 129.3(16) . . ?
O2 C2 C1A 111.8(15) . . ?
C3 C2 C1 111.2(18) . . ?
C3 C2 C1A 118.4(16) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(15) . . ?
C4 C3 H3 118.9 . . ?
O1 C4 C3 124.8(14) . . ?
O1 C4 C5 116.9(13) . . ?
C3 C4 C5 118.3(13) . . ?
F4 C5 F6 100.6(16) . . ?
F4 C5 C4 116.1(15) . . ?
F5 C5 F4 107.6(17) . . ?
F5 C5 F6 104.8(17) . . ?
F5 C5 C4 114.0(15) . . ?
F6 C5 C4 112.3(14) . . ?
F4A C5 C4 106.4(18) . . ?
F4A C5 F6A 110(2) . . ?
F4A C5 F5A 108(2) . . ?
F6A C5 C4 111.0(16) . . ?
F6A C5 F5A 104(2) . . ?
F5A C5 C4 117.4(18) . . ?
F7 C6 F8 106(3) . . ?
F7 C6 C7 111(2) . . ?
F8 C6 C7 111(2) . . ?
F9 C6 F7 87(2) . . ?
F9 C6 F8 129(3) . . ?
F9 C6 C7 108(3) . . ?
O4 C7 C6 110.9(18) . . ?
O4 C7 C8 127.8(15) . . ?
O4 C7 C6A 118.8(18) . . ?
C8 C7 C6 120.2(17) . . ?
C8 C7 C6A 113.3(17) . . ?
C7 C8 H8A 117.2 . . ?
C7 C8 C9 125.5(14) . . ?
C9 C8 H8A 117.2 . . ?
O3 C9 C8 126.8(14) . . ?
O3 C9 C10 117.5(17) . . ?
O3 C9 C10A 111.0(16) . . ?
C8 C9 C10 115.4(17) . . ?
C8 C9 C10A 122.2(16) . . ?
F10 C10 C9 108.4(17) . . ?
F11 C10 F10 105(2) . . ?
F11 C10 F12 101(2) . . ?
F11 C10 C9 108.9(19) . . ?
F12 C10 F10 110(2) . . ?
F12 C10 C9 121(2) . . ?
F16 C11 F18 95(3) . . ?
F16 C11 C12 117(2) . . ?
F17 C11 F16 108(3) . . ?
F17 C11 F18 100(3) . . ?
F17 C11 C12 118(2) . . ?
F18 C11 C12 115(3) . . ?
O5 C12 C11 110(2) . . ?
O5 C12 C13 129.5(18) . . ?
O5 C12 C11A 107(2) . . ?
C13 C12 C11 119(2) . . ?
C13 C12 C11A 122(2) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(16) . . ?
C14 C13 H13 119.8 . . ?
O6 C14 C13 128.0(15) . . ?
O6 C14 C15 115.7(15) . . ?
C13 C14 C15 116.2(16) . . ?
F13 C15 F14 109.1(19) . . ?
F13 C15 F15 107(2) . . ?
F13 C15 C14 111.1(17) . . ?
F14 C15 C14 114.0(18) . . ?
F15 C15 F14 106.2(17) . . ?
F15 C15 C14 109.0(16) . . ?
N1 C16 H16 118.0 . . ?
N1 C16 C17 123.9(13) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 116.5(14) . . ?
C18 C17 H17 121.7 . . ?
N2 C18 H18 118.2 . . ?
C17 C18 N2 123.6(14) . . ?
C17 C18 H18 118.2 . . ?
N1 C19 N2 127.5(12) . . ?
N1 C19 C20 117.4(12) . . ?
N2 C19 C20 115.0(11) . . ?
N3 C20 N8 123.5(11) . . ?
N3 C20 C19 120.0(11) . . ?
N8 C20 C19 116.5(11) . . ?
N4 C21 C22 119.8(11) . . ?
N7 C21 N4 121.8(11) . . ?
N7 C21 C22 118.3(11) . . ?
N5 C22 N6 126.6(12) . . ?
N5 C22 C21 115.3(11) . . ?
N6 C22 C21 118.1(11) . . ?
N5 C23 H23 118.2 . . ?
N5 C23 C24 123.7(14) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 H24 122.2 . . ?
C25 C24 C23 115.6(15) . . ?
C25 C24 H24 122.2 . . ?
N6 C25 C24 123.8(13) . . ?
N6 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
F22 C26 F23 107(2) . . ?
F22 C26 F24 108.8(19) . . ?
F22 C26 C27 116.3(18) . . ?
F23 C26 C27 111.3(17) . . ?
F24 C26 F23 104.4(19) . . ?
F24 C26 C27 108.1(19) . . ?
O8 C27 C26 116.6(15) . . ?
O8 C27 C28 124.5(13) . . ?
C28 C27 C26 118.9(15) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(14) . . ?
C29 C28 H28 119.2 . . ?
O7 C29 C28 129.0(15) . . ?
O7 C29 C30 113.5(14) . . ?
C28 C29 C30 117.6(15) . . ?
F19 C30 F20 104(2) . . ?
F19 C30 C29 111.2(16) . . ?
F20 C30 C29 106.6(19) . . ?
F21 C30 F19 113(2) . . ?
F21 C30 F20 106.5(19) . . ?
F21 C30 C29 114.6(18) . . ?
F25 C31 C32 111.3(16) . . ?
F26 C31 F25 101.6(17) . . ?
F26 C31 C32 119.3(16) . . ?
F27 C31 F25 104.4(18) . . ?
F27 C31 F26 106.9(17) . . ?
F27 C31 C32 111.9(14) . . ?
F27A C31 C32 120(3) . . ?
F27A C31 F26A 99(4) . . ?
F25A C31 C32 121(3) . . ?
F25A C31 F27A 106(4) . . ?
F25A C31 F26A 98(4) . . ?
F26A C31 C32 108(3) . . ?
O9 C32 C31 114.9(13) . . ?
O9 C32 C33 130.3(13) . . ?
C33 C32 C31 114.8(14) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(13) . . ?
C34 C33 H33 119.5 . . ?
O10 C34 C33 128.2(13) . . ?
O10 C34 C35 114.2(14) . . ?
C33 C34 C35 117.6(14) . . ?
F28 C35 F29 106.2(18) . . ?
F28 C35 C34 111.3(14) . . ?
F29 C35 C34 109.3(18) . . ?
F30 C35 F28 110(2) . . ?
F30 C35 F29 107.7(16) . . ?
F30 C35 C34 112.1(17) . . ?
F31 C36 F32 107.7(18) . . ?
F31 C36 F33 108.1(17) . . ?
F31 C36 C37 113.6(14) . . ?
F32 C36 C37 109.2(14) . . ?
F33 C36 F32 101.7(17) . . ?
F33 C36 C37 115.6(16) . . ?
F33A C36 C37 115.3(18) . . ?
F33A C36 F31A 99(2) . . ?
F31A C36 C37 110.7(17) . . ?
F32A C36 C37 114.2(16) . . ?
F32A C36 F33A 110(2) . . ?
F32A C36 F31A 107(2) . . ?
O11 C37 C36 114.9(13) . . ?
O11 C37 C38 129.2(13) . . ?
C38 C37 C36 115.8(13) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.1(13) . . ?
C39 C38 H38 120.4 . . ?
O12 C39 C38 127.6(14) . . ?
O12 C39 C40 113.7(13) . . ?
C38 C39 C40 118.7(13) . . ?
F34 C40 F36 103.4(17) . . ?
F34 C40 C39 113.8(16) . . ?
F35 C40 F34 107.9(19) . . ?
F35 C40 F36 106.0(19) . . ?
F35 C40 C39 114.5(16) . . ?
F36 C40 C39 110.4(16) . . ?
F36A C40 C39 118(2) . . ?
F36A C40 F35A 105(3) . . ?
F34A C40 C39 121(3) . . ?
F34A C40 F36A 109(3) . . ?
F34A C40 F35A 97(3) . . ?
F35A C40 C39 103(2) . . ?
F8A C6A C7 113.9(18) . . ?
F8A C6A F7A 115(2) . . ?
F7A C6A C7 111.4(17) . . ?
F9A C6A C7 115.5(19) . . ?
F9A C6A F8A 87.9(18) . . ?
F9A C6A F7A 111(2) . . ?
F18A C11A C12 111(2) . . ?
F16A C11A C12 117(3) . . ?
F16A C11A F18A 102(3) . . ?
F17A C11A C12 117(2) . . ?
F17A C11A F18A 107(3) . . ?
F17A C11A F16A 101(3) . . ?
F1A C1A C2 108.7(15) . . ?
F1A C1A F3A 102.5(16) . . ?
F2A C1A C2 113.3(16) . . ?
F2A C1A F1A 110.1(18) . . ?
F2A C1A F3A 109.4(18) . . ?
F3A C1A C2 112.3(16) . . ?
F10A C10A C9 112.4(18) . . ?
F11A C10A C9 112.4(18) . . ?
F11A C10A F10A 107.2(15) . . ?
F11A C10A F12A 109.5(16) . . ?
F12A C10A C9 107(2) . . ?
F12A C10A F10A 108.1(15) . . ?

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 N2 C18 C17 -179.8(12) . . . . ?
Dy1 N2 C19 N1 179.1(11) . . . . ?
Dy1 N2 C19 C20 3.1(15) . . . . ?
Dy1 N3 N4 C21 147.4(9) . . . . ?
Dy1 N3 C20 N8 177.7(9) . . . . ?
Dy1 N3 C20 C19 -4.1(17) . . . . ?
Dy1 O7 C29 C28 10(3) . . . . ?
Dy1 O7 C29 C30 -172.5(12) . . . . ?
Dy1 O8 C27 C26 -176.4(12) . . . . ?
Dy1 O8 C27 C28 4(2) . . . . ?
Dy1 O9 C32 C31 -171.4(9) . . . . ?
Dy1 O9 C32 C33 9(2) . . . . ?
Dy1 O10 C34 C33 2(2) . . . . ?
Dy1 O10 C34 C35 179.4(11) . . . . ?
Dy1 O11 C37 C36 -152.8(9) . . . . ?
Dy1 O11 C37 C38 24(2) . . . . ?
Dy1 O12 C39 C38 -29(2) . . . . ?
Dy1 O12 C39 C40 152.8(10) . . . . ?
Dy2 N6 C22 N5 175.0(10) . . . . ?
Dy2 N6 C22 C21 -5.6(15) . . . . ?
Dy2 N6 C25 C24 -174.2(11) . . . . ?
Dy2 N7 N8 C20 145.9(8) . . . . ?
Dy2 N7 C21 N4 180.0(8) . . . . ?
Dy2 N7 C21 C22 -3.0(16) . . . . ?
Dy2 O1 C4 C3 23(2) . . . . ?
Dy2 O1 C4 C5 -158.1(8) . . . . ?
Dy2 O2 C2 C1 144.3(16) . . . . ?
Dy2 O2 C2 C3 -29(3) . . . . ?
Dy2 O2 C2 C1A 158.7(9) . . . . ?
Dy2 O3 C9 C8 -2(2) . . . . ?
Dy2 O3 C9 C10 171.8(12) . . . . ?
Dy2 O3 C9 C10A 177.4(9) . . . . ?
Dy2 O4 C7 C6 -169.1(15) . . . . ?
Dy2 O4 C7 C8 -1(3) . . . . ?
Dy2 O4 C7 C6A 174.4(11) . . . . ?
Dy2 O5 C12 C11 -168.9(15) . . . . ?
Dy2 O5 C12 C13 -3(4) . . . . ?
Dy2 O5 C12 C11A 164.2(16) . . . . ?
Dy2 O6 C14 C13 3(3) . . . . ?
Dy2 O6 C14 C15 179.5(11) . . . . ?
F1 C1 C2 O2 16(3) . . . . ?
F1 C1 C2 C3 -169(2) . . . . ?
F2 C1 C2 O2 134(3) . . . . ?
F2 C1 C2 C3 -52(3) . . . . ?
F3 C1 C2 O2 -99(3) . . . . ?
F3 C1 C2 C3 76(3) . . . . ?
F7 C6 C7 O4 80(3) . . . . ?
F7 C6 C7 C8 -89(3) . . . . ?
F8 C6 C7 O4 -162(3) . . . . ?
F8 C6 C7 C8 29(4) . . . . ?
F9 C6 C7 O4 -14(3) . . . . ?
F9 C6 C7 C8 177(2) . . . . ?
F16 C11 C12 O5 -62(3) . . . . ?
F16 C11 C12 C13 130(3) . . . . ?
F17 C11 C12 O5 166(3) . . . . ?
F17 C11 C12 C13 -2(4) . . . . ?
F18 C11 C12 O5 48(3) . . . . ?
F18 C11 C12 C13 -120(3) . . . . ?
F22 C26 C27 O8 -176.6(19) . . . . ?
F22 C26 C27 C28 3(3) . . . . ?
F23 C26 C27 O8 -53(3) . . . . ?
F23 C26 C27 C28 126(2) . . . . ?
F24 C26 C27 O8 61(2) . . . . ?
F24 C26 C27 C28 -120(2) . . . . ?
F25 C31 C32 O9 60.2(19) . . . . ?
F25 C31 C32 C33 -120.4(17) . . . . ?
F26 C31 C32 O9 177.9(16) . . . . ?
F26 C31 C32 C33 -3(2) . . . . ?
F27 C31 C32 O9 -56(2) . . . . ?
F27 C31 C32 C33 123.2(18) . . . . ?
F31 C36 C37 O11 -41(2) . . . . ?
F31 C36 C37 C38 141.9(18) . . . . ?
F32 C36 C37 O11 79.2(19) . . . . ?
F32 C36 C37 C38 -97.8(19) . . . . ?
F33 C36 C37 O11 -167.0(17) . . . . ?
F33 C36 C37 C38 16(2) . . . . ?
N1 C16 C17 C18 1(3) . . . . ?
N1 C19 C20 N3 -175.9(12) . . . . ?
N1 C19 C20 N8 2.5(18) . . . . ?
N2 C19 C20 N3 0.5(18) . . . . ?
N2 C19 C20 N8 178.9(11) . . . . ?
N3 N4 C21 N7 36.1(18) . . . . ?
N3 N4 C21 C22 -140.9(11) . . . . ?
N4 N3 C20 N8 3.1(18) . . . . ?
N4 N3 C20 C19 -178.7(10) . . . . ?
N4 C21 C22 N5 2.4(18) . . . . ?
N4 C21 C22 N6 -177.1(11) . . . . ?
N5 C23 C24 C25 -1(2) . . . . ?
N7 N8 C20 N3 35.2(18) . . . . ?
N7 N8 C20 C19 -143.1(11) . . . . ?
N7 C21 C22 N5 -174.8(11) . . . . ?
N7 C21 C22 N6 5.7(18) . . . . ?
N8 N7 C21 N4 3.1(18) . . . . ?
N8 N7 C21 C22 -179.8(10) . . . . ?
O1 C4 C5 F4 142.6(18) . . . . ?
O1 C4 C5 F5 -91(2) . . . . ?
O1 C4 C5 F6 28(2) . . . . ?
O1 C4 C5 F4A 80(2) . . . . ?
O1 C4 C5 F6A -39(2) . . . . ?
O1 C4 C5 F5A -159(2) . . . . ?
O2 C2 C3 C4 -4(3) . . . . ?
O2 C2 C1A F1A -46(2) . . . . ?
O2 C2 C1A F2A 77(2) . . . . ?
O2 C2 C1A F3A -158.8(17) . . . . ?
O3 C9 C10 F10 -99(2) . . . . ?
O3 C9 C10 F11 16(3) . . . . ?
O3 C9 C10 F12 132(3) . . . . ?
O3 C9 C10A F10A -71(2) . . . . ?
O3 C9 C10A F11A 51(2) . . . . ?
O3 C9 C10A F12A 170.8(16) . . . . ?
O4 C7 C8 C9 -1(3) . . . . ?
O4 C7 C6A F8A -105(2) . . . . ?
O4 C7 C6A F7A 123(2) . . . . ?
O4 C7 C6A F9A -5(3) . . . . ?
O5 C12 C13 C14 1(4) . . . . ?
O5 C12 C11A F18A 74(3) . . . . ?
O5 C12 C11A F16A -43(4) . . . . ?
O5 C12 C11A F17A -163(3) . . . . ?
O6 C14 C15 F13 53(2) . . . . ?
O6 C14 C15 F14 176.4(16) . . . . ?
O6 C14 C15 F15 -65(2) . . . . ?
O7 C29 C30 F19 34(3) . . . . ?
O7 C29 C30 F20 -78(2) . . . . ?
O7 C29 C30 F21 164.2(19) . . . . ?
O8 C27 C28 C29 -7(3) . . . . ?
O9 C32 C33 C34 0(3) . . . . ?
O10 C34 C35 F28 -5(2) . . . . ?
O10 C34 C35 F29 -121.8(16) . . . . ?
O10 C34 C35 F30 118.8(18) . . . . ?
O11 C37 C38 C39 7(2) . . . . ?
O12 C39 C40 F34 -151.3(17) . . . . ?
O12 C39 C40 F35 -27(2) . . . . ?
O12 C39 C40 F36 93.0(18) . . . . ?
O12 C39 C40 F36A 26(3) . . . . ?
O12 C39 C40 F34A 165(3) . . . . ?
O12 C39 C40 F35A -89(3) . . . . ?
C1 C2 C3 C4 -178.0(17) . . . . ?
C2 C3 C4 O1 6(3) . . . . ?
C2 C3 C4 C5 -172.9(15) . . . . ?
C3 C2 C1A F1A 141.0(18) . . . . ?
C3 C2 C1A F2A -96(2) . . . . ?
C3 C2 C1A F3A 28(2) . . . . ?
C3 C4 C5 F4 -39(2) . . . . ?
C3 C4 C5 F5 87(2) . . . . ?
C3 C4 C5 F6 -153.6(17) . . . . ?
C3 C4 C5 F4A -101(2) . . . . ?
C3 C4 C5 F6A 140(2) . . . . ?
C3 C4 C5 F5A 20(3) . . . . ?
C6 C7 C8 C9 166(2) . . . . ?
C7 C8 C9 O3 3(3) . . . . ?
C7 C8 C9 C10 -171.2(17) . . . . ?
C7 C8 C9 C10A -176.7(16) . . . . ?
C8 C7 C6A F8A 72(2) . . . . ?
C8 C7 C6A F7A -61(3) . . . . ?
C8 C7 C6A F9A 171(2) . . . . ?
C8 C9 C10 F10 76(3) . . . . ?
C8 C9 C10 F11 -170(2) . . . . ?
C8 C9 C10 F12 -53(3) . . . . ?
C8 C9 C10A F10A 109(2) . . . . ?
C8 C9 C10A F11A -130(2) . . . . ?
C8 C9 C10A F12A -9(2) . . . . ?
C11 C12 C13 C14 166(2) . . . . ?
C12 C13 C14 O6 0(3) . . . . ?
C12 C13 C14 C15 -177.2(19) . . . . ?
C13 C12 C11A F18A -118(3) . . . . ?
C13 C12 C11A F16A 125(3) . . . . ?
C13 C12 C11A F17A 5(5) . . . . ?
C13 C14 C15 F13 -130.1(19) . . . . ?
C13 C14 C15 F14 -6(3) . . . . ?
C13 C14 C15 F15 112.1(19) . . . . ?
C16 N1 C19 N2 2(2) . . . . ?
C16 N1 C19 C20 177.6(12) . . . . ?
C16 C17 C18 N2 0(3) . . . . ?
C18 N2 C19 N1 -2(2) . . . . ?
C18 N2 C19 C20 -177.5(11) . . . . ?
C19 N1 C16 C17 -1(2) . . . . ?
C19 N2 C18 C17 1(2) . . . . ?
C20 N3 N4 C21 -38.2(16) . . . . ?
C21 N7 N8 C20 -37.3(15) . . . . ?
C22 N5 C23 C24 1(2) . . . . ?
C22 N6 C25 C24 -1(2) . . . . ?
C23 N5 C22 N6 -1(2) . . . . ?
C23 N5 C22 C21 179.1(11) . . . . ?
C23 C24 C25 N6 1(2) . . . . ?
C25 N6 C22 N5 1(2) . . . . ?
C25 N6 C22 C21 -179.2(11) . . . . ?
C26 C27 C28 C29 173.5(16) . . . . ?
C27 C28 C29 O7 0(3) . . . . ?
C27 C28 C29 C30 -177.6(16) . . . . ?
C28 C29 C30 F19 -147.4(19) . . . . ?
C28 C29 C30 F20 100(2) . . . . ?
C28 C29 C30 F21 -18(3) . . . . ?
C31 C32 C33 C34 -179.8(14) . . . . ?
C32 C33 C34 O10 -5(2) . . . . ?
C32 C33 C34 C35 176.9(15) . . . . ?
C33 C34 C35 F28 173.3(17) . . . . ?
C33 C34 C35 F29 56(2) . . . . ?
C33 C34 C35 F30 -63(2) . . . . ?
C36 C37 C38 C39 -176.7(12) . . . . ?
C37 C38 C39 O12 -7(2) . . . . ?
C37 C38 C39 C40 171.8(14) . . . . ?
C38 C39 C40 F34 30(2) . . . . ?
C38 C39 C40 F35 154.8(18) . . . . ?
C38 C39 C40 F36 -85.6(19) . . . . ?
C38 C39 C40 F36A -153(3) . . . . ?
C38 C39 C40 F34A -14(4) . . . . ?
C38 C39 C40 F35A 93(3) . . . . ?
C6A C7 C8 C9 -177.1(16) . . . . ?
C11A C12 C13 C14 -165(2) . . . . ?
C1A C2 C3 C4 167.6(15) . . . . ?
F33A C36 C37 O11 150(2) . . . . ?
F33A C36 C37 C38 -27(3) . . . . ?
F31A C36 C37 O11 -99(2) . . . . ?
F31A C36 C37 C38 84(2) . . . . ?
F32A C36 C37 O11 22(2) . . . . ?
F32A C36 C37 C38 -155(2) . . . . ?
F27A C31 C32 O9 -11(4) . . . . ?
F27A C31 C32 C33 168(4) . . . . ?
F25A C31 C32 O9 125(4) . . . . ?
F25A C31 C32 C33 -56(5) . . . . ?
F26A C31 C32 O9 -123(3) . . . . ?
F26A C31 C32 C33 56(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT342_exp_11542           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02173 Ang.  
RESPONSE: Most of the CF3 groups in the structure are badly disordered, 
which causes the low bond precision on C-C bonds. 
Considering the relatively 
large R(int) of the dataset, the alert is also most likely 
caused by poor data quality.
;
_vrf_PLAT973_exp_11542           
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.84 eA-3  
RESPONSE: This density residual is very close to the metal that has a 
high electron density, so it makes no sense. Furthermore, this diffracted 
crystal is of low quality; however, these are the best crystals that we have 
been able to obtain.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_exp_11540
_database_code_depnum_ccdc_archive 'CCDC 2306040'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H15 Dy F9 N4 O6 S3'
_chemical_formula_sum            'C29 H15 Dy F9 N4 O6 S3'
_chemical_formula_weight         945.13
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   32.874(3)
_cell_length_b                   10.4191(12)
_cell_length_c                   19.9901(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.144(9)
_cell_angle_gamma                90
_cell_volume                     6793.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.2530
_cell_measurement_theta_min      4.2610
_shelx_estimated_absorpt_T_max   0.392
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    14.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1363
_diffrn_reflns_av_unetI/netI     0.2258
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.984
_diffrn_reflns_theta_max         66.984
_diffrn_reflns_theta_min         2.709
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  10.00   1.00   10.00    --    0.00 -57.00  90.00   79
  2  ω      5.00  33.00   1.00   10.00    --    0.00 -99.00   0.00   28
  3  ω      2.00  65.00   1.00   10.00    --    0.00  57.00-150.00   63
  4  ω     -2.00  73.00   1.00   30.00    --   54.63 -57.00-150.00   75
  5  ω    -10.00  71.00   1.00   30.00    --   54.63 -57.00  30.00   81
  6  ω     46.00 114.00   1.00   30.00    --   54.63  57.00 150.00   68
  7  ω     11.00  74.00   1.00   30.00    --   54.63 -57.00 -60.00   63
  8  ω     50.00  82.00   1.00   30.00    --  109.26 -92.00-150.00   32
  9  ω     44.00 104.00   1.00   30.00    --  109.26 -63.00-150.00   60
 10  ω     41.00 134.00   1.00   30.00    --  109.26 -37.00  90.00   93
 11  ω     42.00 125.00   1.00   30.00    --  109.26 -50.00 -30.00   83
 12  ω     47.00 135.00   1.00   30.00    --  109.26 -37.00 150.00   88
 13  ω     68.00 105.00   1.00   30.00    --  109.26 -63.00   0.00   37
 14  ω     50.00 159.00   1.00   30.00    --  109.26  12.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0027396000
_diffrn_orient_matrix_UB_12      0.0369554000
_diffrn_orient_matrix_UB_13      0.0739730000
_diffrn_orient_matrix_UB_21      -0.0432020000
_diffrn_orient_matrix_UB_22      0.0549887000
_diffrn_orient_matrix_UB_23      -0.0205280000
_diffrn_orient_matrix_UB_31      -0.0188108000
_diffrn_orient_matrix_UB_32      -0.1322496000
_diffrn_orient_matrix_UB_33      0.0119926000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2245
_reflns_number_total             6046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.2320
_refine_ls_R_factor_gt           0.0964
_refine_ls_restrained_S_all      0.953
_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)+(0.1018P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C18-C17
 1.4 with sigma of 0.02
 C17A-C18A
 1.4 with sigma of 0.02
 C20-C18A = C19A-C17A
 2.4 with sigma of 0.02
 F2A-C8 = C8-F2
 1.4 with sigma of 0.02
 F1-C8 = C8-F1A
 1.4 with sigma of 0.02
 F3A-C8 = C8-F3
 1.4 with sigma of 0.02
2. Restrained planarity
 C20, C19A, C18A, C17A, S3A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
S3 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim S3A \\sim C19A \\sim C18A
\\sim C17A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
S2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim S2A \\sim C11A \\sim C10A \\sim
C9A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim F2 \\sim F3 \\sim C8 \\sim F3A \\sim F2A \\sim F1A \\sim C7: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F7 \\sim F8 \\sim F9 \\sim C24 \\sim F8A \\sim F7A \\sim F9A \\sim C23: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F4 \\sim F5 \\sim F6 \\sim C16 \\sim F6A \\sim F5A \\sim F4A \\sim C15: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Sof(S3A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(S3)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=FVAR(1)
 Sof(S2A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=1-FVAR(2)
 Sof(S2)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=FVAR(2)
 Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F6A)=Sof(F5A)=Sof(F4A)=1-FVAR(5)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C1(H1), C2(H2), C3(H3), C6(H6), C9(H9), C10(H10), C11(H11),
 C14(H14), C17(H17), C18(H18), C19(H19), C22(H22), C25(H25), C27(H27),
 C19A(H19A), C18A(H18A), C17A(H17A), C11A(H11A), C10A(H10A), C9A(H9A)
;
_atom_sites_solution_hydrogens   geom
_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 0.11059(3) 0.03344(11) 0.22550(5) 0.0609(4) Uani 1 1 d . . . . .
S1 S 0.23852(19) 0.1228(7) 0.3953(3) 0.115(2) Uani 1 1 d . . . . .
S2 S 0.0973(4) 0.3896(10) 0.3860(6) 0.089(3) Uani 0.639(15) 1 d . U P A 1
S3 S 0.1859(4) -0.2725(9) 0.3810(8) 0.094(3) Uani 0.737(14) 1 d . U P B 1
F1 F 0.1900(15) 0.166(4) 0.0240(16) 0.134(7) Uani 0.49(5) 1 d D U P C 1
F2 F 0.2186(11) 0.298(5) 0.0699(18) 0.132(7) Uani 0.49(5) 1 d D U P C 1
F3 F 0.1503(10) 0.315(4) 0.064(2) 0.136(8) Uani 0.49(5) 1 d D U P C 1
F4 F 0.0006(9) 0.387(4) 0.075(2) 0.102(7) Uani 0.64(2) 1 d . U P D 1
F5 F 0.0001(7) 0.182(2) 0.0493(11) 0.097(6) Uani 0.64(2) 1 d . U P D 1
F6 F 0.0524(7) 0.292(2) 0.0317(10) 0.091(5) Uani 0.64(2) 1 d . U P D 1
F7 F 0.0388(12) -0.343(5) 0.0953(19) 0.102(7) Uani 0.38(3) 1 d . U P E 1
F8 F 0.0794(15) -0.264(4) 0.0294(18) 0.094(7) Uani 0.38(3) 1 d . U P E 1
F9 F 0.0983(13) -0.443(5) 0.083(2) 0.088(7) Uani 0.38(3) 1 d . U P E 1
O1 O 0.1740(4) 0.0932(13) 0.2804(6) 0.069(4) Uani 1 1 d . . . . .
O2 O 0.1487(4) 0.1045(15) 0.1462(6) 0.091(5) Uani 1 1 d . . . . .
O3 O 0.0972(4) 0.2281(12) 0.2713(5) 0.070(4) Uani 1 1 d . . . . .
O4 O 0.0620(4) 0.1329(13) 0.1483(5) 0.072(4) Uani 1 1 d . . . . .
O5 O 0.1410(3) -0.1483(11) 0.2699(5) 0.060(3) Uani 1 1 d . . . . .
O6 O 0.0971(3) -0.1305(12) 0.1464(5) 0.060(3) Uani 1 1 d . . . . .
C26 C 0.1117(6) 0.0159(18) 0.4711(9) 0.074(6) Uani 1 1 d . . . . .
H26 H 0.130593 0.030008 0.509038 0.088 Uiso 1 1 calc R U . . .
N2 N 0.0951(4) 0.0045(13) 0.3504(6) 0.057(4) Uani 1 1 d . . . . .
N3 N 0.0411(4) -0.0548(14) 0.2433(7) 0.068(4) Uani 1 1 d . . . . .
N4 N -0.0108(4) -0.0981(15) 0.3101(6) 0.063(4) Uani 1 1 d . . . . .
N5 N 0.0444(5) -0.0442(15) 0.4207(7) 0.075(4) Uani 1 1 d . . . . .
C1 C 0.2815(7) 0.197(3) 0.4268(14) 0.126(11) Uani 1 1 d . . . . .
H1 H 0.294862 0.182035 0.469883 0.151 Uiso 1 1 calc R U . . .
C2 C 0.2954(8) 0.284(3) 0.3821(15) 0.130(11) Uani 1 1 d . . . . .
H2 H 0.317637 0.338671 0.392329 0.156 Uiso 1 1 calc R U . . .
C3 C 0.2707(6) 0.277(2) 0.3181(10) 0.096(8) Uani 1 1 d . . . . .
H3 H 0.275924 0.324453 0.280703 0.115 Uiso 1 1 calc R U . . .
C4 C 0.2374(5) 0.191(2) 0.3175(8) 0.074(6) Uani 1 1 d . . . . .
C5 C 0.2027(6) 0.160(2) 0.2660(10) 0.072(6) Uani 1 1 d . . . . .
C6 C 0.2058(6) 0.215(2) 0.2010(12) 0.098(7) Uani 1 1 d . . . . .
H6 H 0.226417 0.273461 0.195220 0.118 Uiso 1 1 calc R U . . .
C7 C 0.1779(8) 0.179(3) 0.1477(10) 0.112(6) Uani 1 1 d . U . . .
C8 C 0.1834(6) 0.234(2) 0.0799(11) 0.128(6) Uani 1 1 d D U . . .
C9 C 0.0897(13) 0.530(6) 0.416(3) 0.086(4) Uani 0.639(15) 1 d . U P A 1
H9 H 0.104235 0.559853 0.455789 0.103 Uiso 0.639(15) 1 calc R U P A 1
C10 C 0.0629(15) 0.595(4) 0.3819(16) 0.084(4) Uani 0.639(15) 1 d . U P A 1
H10 H 0.049939 0.667429 0.396967 0.101 Uiso 0.639(15) 1 calc R U P A 1
C11 C 0.0552(19) 0.540(6) 0.315(3) 0.084(4) Uani 0.639(15) 1 d . U P A 1
H11 H 0.039349 0.580567 0.278981 0.100 Uiso 0.639(15) 1 calc R U P A 1
C12 C 0.0736(7) 0.422(2) 0.3084(9) 0.081(3) Uani 1 1 d . U . . .
C13 C 0.0739(5) 0.3212(17) 0.2585(9) 0.063(5) Uani 1 1 d . . . . .
C14 C 0.0510(6) 0.3407(18) 0.1930(8) 0.071(6) Uani 1 1 d . . . . .
H14 H 0.037853 0.418644 0.183219 0.086 Uiso 1 1 calc R U . . .
C15 C 0.0484(6) 0.248(2) 0.1455(10) 0.078(5) Uani 1 1 d . U . . .
C16 C 0.0196(8) 0.273(3) 0.0807(12) 0.090(4) Uani 1 1 d . U . . .
C17 C 0.2061(11) -0.408(3) 0.4174(15) 0.093(4) Uani 0.737(14) 1 d D U P B 1
H17 H 0.220123 -0.412928 0.460630 0.112 Uiso 0.737(14) 1 calc R U P B 1
C18 C 0.1989(10) -0.511(3) 0.3746(18) 0.091(4) Uani 0.737(14) 1 d D U P B 1
H18 H 0.207604 -0.594936 0.384130 0.109 Uiso 0.737(14) 1 calc R U P B 1
C19 C 0.1763(13) -0.469(4) 0.3137(19) 0.091(4) Uani 0.737(14) 1 d . U P B 1
H19 H 0.168174 -0.526130 0.278633 0.109 Uiso 0.737(14) 1 calc R U P B 1
C20 C 0.1667(7) -0.341(2) 0.3088(10) 0.088(4) Uani 1 1 d D U . . .
C21 C 0.1437(6) -0.263(2) 0.2565(10) 0.073(5) Uani 1 1 d . U . . .
C22 C 0.1226(5) -0.3246(19) 0.1988(9) 0.067(4) Uani 1 1 d . U . . .
H22 H 0.122839 -0.413628 0.195623 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1017(6) -0.251(2) 0.1472(9) 0.075(5) Uani 1 1 d . U . . .
C24 C 0.0807(8) -0.318(3) 0.0843(11) 0.089(4) Uani 1 1 d . U . . .
C25 C 0.1219(5) 0.0280(18) 0.4032(8) 0.069(5) Uani 1 1 d . . . . .
H25 H 0.148208 0.053262 0.396713 0.083 Uiso 1 1 calc R U . . .
C27 C 0.0724(7) -0.0179(18) 0.4746(8) 0.074(6) Uani 1 1 d . . . . .
H27 H 0.063855 -0.023436 0.517142 0.088 Uiso 1 1 calc R U . . .
C28 C 0.0584(5) -0.0318(17) 0.3584(8) 0.055(4) Uani 1 1 d . . . . .
C29 C 0.0289(5) -0.0594(17) 0.3022(9) 0.060(5) Uani 1 1 d . . . . .
S3A S 0.1829(10) -0.492(3) 0.2926(13) 0.091(4) Uani 0.263(14) 1 d . U P B 2
C19A C 0.187(4) -0.309(9) 0.376(9) 0.092(4) Uani 0.263(14) 1 d D U P B 2
H19A H 0.184501 -0.230930 0.397810 0.110 Uiso 0.263(14) 1 calc R U P B 2
C18A C 0.212(2) -0.416(9) 0.404(3) 0.092(4) Uani 0.263(14) 1 d D U P B 2
H18A H 0.227919 -0.411534 0.445780 0.111 Uiso 0.263(14) 1 calc R U P B 2
C17A C 0.211(3) -0.524(9) 0.364(5) 0.091(4) Uani 0.263(14) 1 d D U P B 2
H17A H 0.223597 -0.602170 0.375267 0.110 Uiso 0.263(14) 1 calc R U P B 2
S2A S 0.0471(9) 0.565(2) 0.2996(11) 0.083(4) Uani 0.361(15) 1 d . U P A 2
C11A C 0.104(3) 0.434(8) 0.379(4) 0.085(4) Uani 0.361(15) 1 d . U P A 2
H11A H 0.129373 0.397061 0.393316 0.102 Uiso 0.361(15) 1 calc R U P A 2
C10A C 0.078(2) 0.524(10) 0.415(5) 0.085(4) Uani 0.361(15) 1 d . U P A 2
H10A H 0.073082 0.522179 0.459708 0.102 Uiso 0.361(15) 1 calc R U P A 2
C9A C 0.060(3) 0.621(7) 0.360(3) 0.084(4) Uani 0.361(15) 1 d . U P A 2
H9A H 0.059308 0.708642 0.367018 0.101 Uiso 0.361(15) 1 calc R U P A 2
F3A F 0.1486(9) 0.263(5) 0.0376(19) 0.134(8) Uani 0.51(5) 1 d D U P C 2
F2A F 0.2055(13) 0.346(3) 0.0875(19) 0.137(8) Uani 0.51(5) 1 d D U P C 2
F1A F 0.1944(13) 0.128(3) 0.0441(16) 0.131(7) Uani 0.51(5) 1 d D U P C 2
F8A F 0.1044(9) -0.286(2) 0.0344(10) 0.089(5) Uani 0.62(3) 1 d . U P E 2
F7A F 0.0442(8) -0.278(3) 0.0668(13) 0.105(6) Uani 0.62(3) 1 d . U P E 2
F9A F 0.0801(9) -0.446(3) 0.0885(15) 0.096(6) Uani 0.62(3) 1 d . U P E 2
F6A F 0.0317(14) 0.239(4) 0.030(2) 0.096(7) Uani 0.36(2) 1 d . U P D 2
F5A F -0.0191(12) 0.222(4) 0.086(2) 0.098(7) Uani 0.36(2) 1 d . U P D 2
F4A F 0.0139(16) 0.402(7) 0.071(4) 0.094(7) Uani 0.36(2) 1 d . 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 2.318(12) . ?
Dy1 O2 2.265(13) . ?
Dy1 O3 2.290(12) . ?
Dy1 O4 2.323(12) . ?
Dy1 O5 2.269(11) . ?
Dy1 O6 2.333(11) . ?
Dy1 N2 2.626(13) . ?
Dy1 N3 2.528(15) . ?
S1 C1 1.66(2) . ?
S1 C4 1.707(19) . ?
S2 C9 1.61(6) . ?
S2 C12 1.68(2) . ?
S3 C17 1.69(3) . ?
S3 C20 1.66(3) . ?
F1 C8 1.36(2) . ?
F2 C8 1.372(19) . ?
F3 C8 1.385(19) . ?
F4 C16 1.34(5) . ?
F5 C16 1.27(3) . ?
F6 C16 1.56(3) . ?
F7 C24 1.44(5) . ?
F8 C24 1.23(4) . ?
F9 C24 1.42(6) . ?
O1 C5 1.23(2) . ?
O2 C7 1.23(2) . ?
O3 C13 1.242(18) . ?
O4 C15 1.28(2) . ?
O5 C21 1.23(2) . ?
O6 C23 1.27(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.44(2) . ?
C26 C27 1.35(2) . ?
N2 C25 1.310(19) . ?
N2 C28 1.30(2) . ?
N3 N4 1.440(17) 2 ?
N3 C29 1.290(19) . ?
N4 C29 1.40(2) . ?
N5 C27 1.36(2) . ?
N5 C28 1.385(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.39(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.43(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.41(3) . ?
C4 C5 1.47(2) . ?
C5 C6 1.43(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.37(3) . ?
C7 C8 1.50(3) . ?
C8 F3A 1.370(19) . ?
C8 F2A 1.377(19) . ?
C8 F1A 1.388(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.25(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.46(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.38(6) . ?
C12 C13 1.45(2) . ?
C12 S2A 1.72(4) . ?
C12 C11A 1.63(9) . ?
C13 C14 1.44(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.35(2) . ?
C15 C16 1.53(3) . ?
C16 F6A 1.18(4) . ?
C16 F5A 1.40(4) . ?
C16 F4A 1.37(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.41(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.38(4) . ?
C20 C21 1.46(3) . ?
C20 S3A 1.71(4) . ?
C20 C19A 1.46(18) . ?
C21 C22 1.42(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.40(2) . ?
C23 C24 1.53(3) . ?
C24 F8A 1.38(3) . ?
C24 F7A 1.28(3) . ?
C24 F9A 1.33(4) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.42(2) . ?
S3A C17A 1.63(10) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.45(12) . ?
C18A H18A 0.9300 . ?
C18A C17A 1.39(2) . ?
C17A H17A 0.9300 . ?
S2A C9A 1.36(8) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.51(14) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.55(12) . ?
C9A H9A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O4 134.3(4) . . ?
O1 Dy1 O6 127.0(4) . . ?
O1 Dy1 N2 81.4(4) . . ?
O1 Dy1 N3 143.8(4) . . ?
O2 Dy1 O1 72.5(4) . . ?
O2 Dy1 O3 98.1(5) . . ?
O2 Dy1 O4 77.5(5) . . ?
O2 Dy1 O5 107.0(5) . . ?
O2 Dy1 O6 80.8(4) . . ?
O2 Dy1 N2 153.2(4) . . ?
O2 Dy1 N3 143.7(4) . . ?
O3 Dy1 O1 77.3(4) . . ?
O3 Dy1 O4 73.7(4) . . ?
O3 Dy1 O6 152.8(4) . . ?
O3 Dy1 N2 69.7(4) . . ?
O3 Dy1 N3 92.5(5) . . ?
O4 Dy1 O6 79.6(4) . . ?
O4 Dy1 N2 119.0(4) . . ?
O4 Dy1 N3 72.4(4) . . ?
O5 Dy1 O1 73.3(4) . . ?
O5 Dy1 O3 132.8(4) . . ?
O5 Dy1 O4 149.9(4) . . ?
O5 Dy1 O6 72.0(4) . . ?
O5 Dy1 N2 70.1(4) . . ?
O5 Dy1 N3 90.2(4) . . ?
O6 Dy1 N2 121.2(4) . . ?
O6 Dy1 N3 74.4(4) . . ?
N3 Dy1 N2 62.6(4) . . ?
C1 S1 C4 94.2(13) . . ?
C9 S2 C12 95(2) . . ?
C20 S3 C17 95.8(14) . . ?
C5 O1 Dy1 135.1(13) . . ?
C7 O2 Dy1 133.3(13) . . ?
C13 O3 Dy1 138.9(12) . . ?
C15 O4 Dy1 131.0(12) . . ?
C21 O5 Dy1 139.9(13) . . ?
C23 O6 Dy1 134.9(12) . . ?
C25 C26 H26 123.0 . . ?
C27 C26 H26 123.0 . . ?
C27 C26 C25 113.9(16) . . ?
C25 N2 Dy1 123.7(12) . . ?
C28 N2 Dy1 116.5(10) . . ?
C28 N2 C25 119.8(15) . . ?
N4 N3 Dy1 124.3(10) 2 . ?
C29 N3 Dy1 122.0(11) . . ?
C29 N3 N4 113.6(14) . 2 ?
C29 N4 N3 113.4(12) . 2 ?
C27 N5 C28 115.2(16) . . ?
S1 C1 H1 123.5 . . ?
C2 C1 S1 113(2) . . ?
C2 C1 H1 123.5 . . ?
C1 C2 H2 124.8 . . ?
C1 C2 C3 110(3) . . ?
C3 C2 H2 124.8 . . ?
C2 C3 H3 123.4 . . ?
C4 C3 C2 113(2) . . ?
C4 C3 H3 123.4 . . ?
C3 C4 S1 109.0(15) . . ?
C3 C4 C5 132(2) . . ?
C5 C4 S1 118.4(16) . . ?
O1 C5 C4 120(2) . . ?
O1 C5 C6 125.4(18) . . ?
C6 C5 C4 114.2(19) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 119(2) . . ?
C7 C6 H6 120.6 . . ?
O2 C7 C6 129(2) . . ?
O2 C7 C8 113(2) . . ?
C6 C7 C8 117(2) . . ?
F1 C8 F2 85(3) . . ?
F1 C8 F3 109(3) . . ?
F1 C8 C7 126(3) . . ?
F2 C8 F3 109(3) . . ?
F2 C8 C7 121(2) . . ?
F3 C8 C7 105(2) . . ?
F3A C8 C7 117(2) . . ?
F3A C8 F2A 106(3) . . ?
F3A C8 F1A 96(3) . . ?
F2A C8 C7 110(2) . . ?
F2A C8 F1A 125(4) . . ?
F1A C8 C7 103(2) . . ?
S2 C9 H9 122.4 . . ?
C10 C9 S2 115(4) . . ?
C10 C9 H9 122.4 . . ?
C9 C10 H10 125.8 . . ?
C9 C10 C11 108(5) . . ?
C11 C10 H10 125.8 . . ?
C10 C11 H11 123.0 . . ?
C12 C11 C10 114(4) . . ?
C12 C11 H11 123.0 . . ?
C11 C12 S2 105(2) . . ?
C11 C12 C13 138(3) . . ?
C13 C12 S2 116.3(17) . . ?
C13 C12 S2A 127.0(17) . . ?
C13 C12 C11A 126(4) . . ?
C11A C12 S2A 106(4) . . ?
O3 C13 C12 118.8(19) . . ?
O3 C13 C14 122.4(17) . . ?
C14 C13 C12 118.3(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(18) . . ?
C15 C14 H14 119.4 . . ?
O4 C15 C14 130.5(18) . . ?
O4 C15 C16 112.0(19) . . ?
C14 C15 C16 117(2) . . ?
F4 C16 F6 101(2) . . ?
F4 C16 C15 117(3) . . ?
F5 C16 F4 115(2) . . ?
F5 C16 F6 97(2) . . ?
F5 C16 C15 121(2) . . ?
C15 C16 F6 98.6(18) . . ?
F6A C16 C15 116(3) . . ?
F6A C16 F5A 111(3) . . ?
F6A C16 F4A 103(4) . . ?
F5A C16 C15 110(2) . . ?
F4A C16 C15 110(3) . . ?
F4A C16 F5A 106(3) . . ?
S3 C17 H17 124.5 . . ?
C18 C17 S3 111(3) . . ?
C18 C17 H17 124.5 . . ?
C17 C18 H18 125.5 . . ?
C17 C18 C19 109(3) . . ?
C19 C18 H18 125.5 . . ?
C18 C19 H19 121.6 . . ?
C20 C19 C18 117(3) . . ?
C20 C19 H19 121.6 . . ?
C19 C20 S3 107(2) . . ?
C19 C20 C21 133(2) . . ?
C21 C20 S3 119.4(18) . . ?
C21 C20 S3A 121.6(17) . . ?
C21 C20 C19A 132(4) . . ?
C19A C20 S3A 106(4) . . ?
O5 C21 C20 115(2) . . ?
O5 C21 C22 125.3(19) . . ?
C22 C21 C20 119(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(19) . . ?
C23 C22 H22 120.1 . . ?
O6 C23 C22 126.8(18) . . ?
O6 C23 C24 114(2) . . ?
C22 C23 C24 119(2) . . ?
F7 C24 C23 107(2) . . ?
F8 C24 F7 107(3) . . ?
F8 C24 F9 112(3) . . ?
F8 C24 C23 119(3) . . ?
F9 C24 F7 104(3) . . ?
F9 C24 C23 107(3) . . ?
F8A C24 C23 104(2) . . ?
F7A C24 C23 113(2) . . ?
F7A C24 F8A 109(2) . . ?
F7A C24 F9A 109(2) . . ?
F9A C24 C23 114(2) . . ?
F9A C24 F8A 107(2) . . ?
C26 C25 H25 118.9 . . ?
N2 C25 C26 122.2(16) . . ?
N2 C25 H25 118.9 . . ?
C26 C27 N5 124.9(18) . . ?
C26 C27 H27 117.6 . . ?
N5 C27 H27 117.6 . . ?
N2 C28 N5 124.0(16) . . ?
N2 C28 C29 121.0(15) . . ?
N5 C28 C29 115.0(16) . . ?
N3 C29 N4 121.0(15) . . ?
N3 C29 C28 117.2(16) . . ?
N4 C29 C28 121.7(16) . . ?
C17A S3A C20 100(3) . . ?
C20 C19A H19A 124.8 . . ?
C18A C19A C20 110(6) . . ?
C18A C19A H19A 124.8 . . ?
C19A C18A H18A 122.3 . . ?
C17A C18A C19A 115(8) . . ?
C17A C18A H18A 122.3 . . ?
S3A C17A H17A 125.9 . . ?
C18A C17A S3A 108(6) . . ?
C18A C17A H17A 125.9 . . ?
C9A S2A C12 100(3) . . ?
C12 C11A H11A 131.3 . . ?
C10A C11A C12 97(7) . . ?
C10A C11A H11A 131.3 . . ?
C11A C10A H10A 127.7 . . ?
C11A C10A C9A 105(8) . . ?
C9A C10A H10A 127.7 . . ?
S2A C9A C10A 114(6) . . ?
S2A C9A H9A 123.2 . . ?
C10A C9A H9A 123.2 . . ?

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 C5 C4 172.5(12) . . . . ?
Dy1 O1 C5 C6 -7(3) . . . . ?
Dy1 O2 C7 C6 23(5) . . . . ?
Dy1 O2 C7 C8 -158.9(14) . . . . ?
Dy1 O3 C13 C12 173.3(12) . . . . ?
Dy1 O3 C13 C14 -15(3) . . . . ?
Dy1 O4 C15 C14 -16(3) . . . . ?
Dy1 O4 C15 C16 173.9(13) . . . . ?
Dy1 O5 C21 C20 -176.1(12) . . . . ?
Dy1 O5 C21 C22 -4(3) . . . . ?
Dy1 O6 C23 C22 -9(3) . . . . ?
Dy1 O6 C23 C24 169.7(12) . . . . ?
Dy1 N2 C25 C26 177.4(13) . . . . ?
Dy1 N2 C28 N5 -176.0(13) . . . . ?
Dy1 N2 C28 C29 3(2) . . . . ?
Dy1 N3 C29 N4 174.4(12) . . . . ?
Dy1 N3 C29 C28 -10(2) . . . . ?
S1 C1 C2 C3 -5(3) . . . . ?
S1 C4 C5 O1 4(3) . . . . ?
S1 C4 C5 C6 -176.0(15) . . . . ?
S2 C9 C10 C11 -17(6) . . . . ?
S2 C12 C13 O3 -13(2) . . . . ?
S2 C12 C13 C14 174.8(14) . . . . ?
S3 C17 C18 C19 -1(4) . . . . ?
S3 C20 C21 O5 2(3) . . . . ?
S3 C20 C21 C22 -171.4(15) . . . . ?
O1 C5 C6 C7 -8(4) . . . . ?
O2 C7 C8 F1 -59(4) . . . . ?
O2 C7 C8 F2 -167(4) . . . . ?
O2 C7 C8 F3 69(4) . . . . ?
O2 C7 C8 F3A 38(4) . . . . ?
O2 C7 C8 F2A 158(3) . . . . ?
O2 C7 C8 F1A -66(3) . . . . ?
O3 C13 C14 C15 11(3) . . . . ?
O4 C15 C16 F4 174(2) . . . . ?
O4 C15 C16 F5 25(4) . . . . ?
O4 C15 C16 F6 -79(2) . . . . ?
O4 C15 C16 F6A -48(4) . . . . ?
O4 C15 C16 F5A 78(3) . . . . ?
O4 C15 C16 F4A -165(3) . . . . ?
O5 C21 C22 C23 10(3) . . . . ?
O6 C23 C24 F7 -86(3) . . . . ?
O6 C23 C24 F8 35(4) . . . . ?
O6 C23 C24 F9 163(3) . . . . ?
O6 C23 C24 F8A 72(3) . . . . ?
O6 C23 C24 F7A -46(3) . . . . ?
O6 C23 C24 F9A -171(2) . . . . ?
N2 C28 C29 N3 4(3) . . . . ?
N2 C28 C29 N4 -179.8(16) . . . . ?
N3 N4 C29 N3 -37(2) 2 . . . ?
N3 N4 C29 C28 147.2(16) 2 . . . ?
N4 N3 C29 N4 -3(2) 2 . . . ?
N4 N3 C29 C28 173.3(14) 2 . . . ?
N5 C28 C29 N3 -177.0(16) . . . . ?
N5 C28 C29 N4 -1(2) . . . . ?
C1 S1 C4 C3 -2.4(18) . . . . ?
C1 S1 C4 C5 -178.0(17) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 S1 0(2) . . . . ?
C2 C3 C4 C5 174(2) . . . . ?
C3 C4 C5 O1 -170.2(19) . . . . ?
C3 C4 C5 C6 10(3) . . . . ?
C4 S1 C1 C2 5(2) . . . . ?
C4 C5 C6 C7 172(2) . . . . ?
C5 C6 C7 O2 1(4) . . . . ?
C5 C6 C7 C8 -177(2) . . . . ?
C6 C7 C8 F1 119(4) . . . . ?
C6 C7 C8 F2 11(5) . . . . ?
C6 C7 C8 F3 -112(3) . . . . ?
C6 C7 C8 F3A -144(3) . . . . ?
C6 C7 C8 F2A -23(4) . . . . ?
C6 C7 C8 F1A 112(3) . . . . ?
C9 S2 C12 C11 -9(3) . . . . ?
C9 S2 C12 C13 177(2) . . . . ?
C9 C10 C11 C12 10(6) . . . . ?
C10 C11 C12 S2 1(5) . . . . ?
C10 C11 C12 C13 173(3) . . . . ?
C11 C12 C13 O3 176(4) . . . . ?
C11 C12 C13 C14 4(5) . . . . ?
C12 S2 C9 C10 17(4) . . . . ?
C12 C13 C14 C15 -176.6(19) . . . . ?
C12 S2A C9A C10A -21(6) . . . . ?
C12 C11A C10A C9A -40(7) . . . . ?
C13 C12 S2A C9A -177(4) . . . . ?
C13 C12 C11A C10A -160(5) . . . . ?
C13 C14 C15 O4 4(4) . . . . ?
C13 C14 C15 C16 173.5(18) . . . . ?
C14 C15 C16 F4 2(4) . . . . ?
C14 C15 C16 F5 -146(3) . . . . ?
C14 C15 C16 F6 110(2) . . . . ?
C14 C15 C16 F6A 141(4) . . . . ?
C14 C15 C16 F5A -93(3) . . . . ?
C14 C15 C16 F4A 24(4) . . . . ?
C17 S3 C20 C19 0(3) . . . . ?
C17 S3 C20 C21 178(2) . . . . ?
C17 C18 C19 C20 1(5) . . . . ?
C18 C19 C20 S3 0(4) . . . . ?
C18 C19 C20 C21 -178(2) . . . . ?
C19 C20 C21 O5 179(3) . . . . ?
C19 C20 C21 C22 6(4) . . . . ?
C20 S3 C17 C18 1(3) . . . . ?
C20 C21 C22 C23 -177.7(17) . . . . ?
C20 S3A C17A C18A -4(4) . . . . ?
C20 C19A C18A C17A -2(2) . . . . ?
C21 C20 S3A C17A 173(3) . . . . ?
C21 C20 C19A C18A -170(4) . . . . ?
C21 C22 C23 O6 -4(3) . . . . ?
C21 C22 C23 C24 177.4(17) . . . . ?
C22 C23 C24 F7 93(3) . . . . ?
C22 C23 C24 F8 -146(4) . . . . ?
C22 C23 C24 F9 -18(3) . . . . ?
C22 C23 C24 F8A -109(2) . . . . ?
C22 C23 C24 F7A 133(3) . . . . ?
C22 C23 C24 F9A 8(3) . . . . ?
C25 C26 C27 N5 3(3) . . . . ?
C25 N2 C28 N5 2(3) . . . . ?
C25 N2 C28 C29 -179.2(16) . . . . ?
C27 C26 C25 N2 -2(3) . . . . ?
C27 N5 C28 N2 -1(3) . . . . ?
C27 N5 C28 C29 180.0(16) . . . . ?
C28 N2 C25 C26 -1(3) . . . . ?
C28 N5 C27 C26 -1(3) . . . . ?
S3A C20 C21 O5 -165.8(19) . . . . ?
S3A C20 C21 C22 21(3) . . . . ?
S3A C20 C19A C18A -1.3(17) . . . . ?
C19A C20 C21 O5 1(5) . . . . ?
C19A C20 C21 C22 -172(4) . . . . ?
C19A C20 S3A C17A 3(3) . . . . ?
C19A C18A C17A S3A 4(4) . . . . ?
S2A C12 C13 O3 174.8(18) . . . . ?
S2A C12 C13 C14 2(3) . . . . ?
S2A C12 C11A C10A 29(6) . . . . ?
C11A C12 C13 O3 6(5) . . . . ?
C11A C12 C13 C14 -167(4) . . . . ?
C11A C12 S2A C9A -6(5) . . . . ?
C11A C10A C9A S2A 44(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.349
_oxdiff_exptl_absorpt_empirical_full_min 0.587

# start Validation Reply Form
_vrf_PLAT026_exp_11540           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: After the dogged refinements, some alerts (level B) have 
also been remarkably improved but cannot be settled satisfactorily 
(see the new alerts), which have been reasonably explained as 
follows: Due to the large voids with highly volatile solvent molecules, 
the crystals were unstable, and thus their diffraction data were too 
bad to settle the alerts satisfactorily. However, these alerts 
do not affect the main results in this manuscript.
;
_vrf_PLAT342_exp_11540           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02944 Ang.  
RESPONSE: Most of the CF3 groups in the structure are badly disordered, 
which causes the low bond precision on C-C bonds. 
Considering the relatively 
large R(int) of the dataset, the alert is also most likely 
caused by poor data quality.
;
# end Validation Reply Form
