# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1994048'
loop_
_audit_author_name
_audit_author_address
'Ming Kong' 'Nanjing University'
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H35 Dy F9 N4 O6.50 S5'
_chemical_formula_weight         1301.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.5518(11)
_cell_length_b                   21.069(2)
_cell_length_c                   24.247(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5390.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38183
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9482
_reflns_number_gt                8384
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0428P)²+20.4417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_number_reflns         9482
_refine_ls_number_parameters     708
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4393(11) 0.3724(6) 0.1028(6) 0.102(5) Uani 1 1 d . . .
H1A H -0.5107 0.3779 0.0787 0.153 Uiso 1 1 calc R . .
H1B H -0.4538 0.3950 0.1366 0.153 Uiso 1 1 calc R . .
H1C H -0.4284 0.3280 0.1107 0.153 Uiso 1 1 calc R . .
C2 C -0.0541(11) 0.4092(5) -0.0348(4) 0.076(3) Uani 1 1 d . . .
H2A H -0.0214 0.3668 -0.0379 0.113 Uiso 1 1 calc R . .
H2B H 0.0148 0.4384 -0.0296 0.113 Uiso 1 1 calc R . .
H2C H -0.0992 0.4201 -0.0679 0.113 Uiso 1 1 calc R . .
C3 C -0.3258(9) 0.3968(4) 0.0762(4) 0.061(3) Uani 1 1 d . . .
C4 C -0.2344(10) 0.4369(4) 0.0962(3) 0.052(2) Uani 1 1 d . . .
H4 H -0.2408 0.4569 0.1303 0.062 Uiso 1 1 calc R . .
C5 C -0.1299(7) 0.4455(3) 0.0608(3) 0.0393(18) Uani 1 1 d . . .
C6 C -0.1410(9) 0.4129(4) 0.0128(4) 0.051(2) Uani 1 1 d . . .
C7 C -0.0006(8) 0.3353(4) 0.1276(3) 0.047(2) Uani 1 1 d . . .
H7A H -0.0195 0.3748 0.1454 0.070 Uiso 1 1 calc R . .
H7B H 0.0290 0.3052 0.1544 0.070 Uiso 1 1 calc R . .
H7C H -0.0757 0.3192 0.1102 0.070 Uiso 1 1 calc R . .
C8 C 0.3707(9) 0.2981(5) -0.0203(5) 0.069(3) Uani 1 1 d . . .
H8A H 0.4269 0.3305 -0.0334 0.104 Uiso 1 1 calc R . .
H8B H 0.3292 0.2783 -0.0510 0.104 Uiso 1 1 calc R . .
H8C H 0.4182 0.2668 -0.0003 0.104 Uiso 1 1 calc R . .
C9 C 0.0998(8) 0.3455(3) 0.0851(3) 0.0345(17) Uani 1 1 d . . .
C10 C 0.1492(7) 0.4007(3) 0.0636(3) 0.0360(17) Uani 1 1 d . . .
C11 C 0.2490(10) 0.3891(3) 0.0257(3) 0.0449(16) Uani 1 1 d . . .
H11 H 0.2935 0.4215 0.0083 0.054 Uiso 1 1 calc R . .
C12 C 0.2737(7) 0.3270(3) 0.0169(3) 0.045(2) Uani 1 1 d . . .
C13 C -0.0206(8) 0.4853(3) 0.0792(3) 0.0332(17) Uani 1 1 d . . .
C14 C 0.1096(7) 0.4648(3) 0.0790(3) 0.0315(16) Uani 1 1 d . . .
C15 C 0.1652(7) 0.5627(3) 0.1123(3) 0.0290(15) Uani 1 1 d . . .
C16 C 0.0397(7) 0.5811(3) 0.1151(3) 0.0328(16) Uani 1 1 d . . .
C17 C 0.0029(7) 0.6440(4) 0.1342(3) 0.0324(18) Uani 1 1 d . . .
C18 C -0.1231(7) 0.6648(4) 0.1366(4) 0.052(2) Uani 1 1 d . . .
H18 H -0.1887 0.6374 0.1270 0.062 Uiso 1 1 calc R . .
C19 C -0.1488(8) 0.7245(4) 0.1529(4) 0.057(3) Uani 1 1 d . . .
H19 H -0.2319 0.7392 0.1539 0.068 Uiso 1 1 calc R . .
C20 C -0.0506(7) 0.7636(4) 0.1681(4) 0.046(2) Uani 1 1 d . . .
H20 H -0.0698 0.8046 0.1795 0.055 Uiso 1 1 calc R . .
C21 C 0.0977(7) 0.6864(4) 0.1507(3) 0.0281(15) Uani 1 1 d . . .
C23 C 0.2636(8) 0.6076(3) 0.1300(3) 0.0304(15) Uani 1 1 d . . .
C24 C 0.3904(7) 0.5916(3) 0.1299(3) 0.0358(17) Uani 1 1 d . . .
H24 H 0.4164 0.5512 0.1196 0.043 Uiso 1 1 calc R . .
C25 C 0.4784(8) 0.6374(4) 0.1455(4) 0.038(2) Uani 1 1 d . . .
H25 H 0.5645 0.6280 0.1452 0.045 Uiso 1 1 calc R . .
C26 C 0.4371(7) 0.6966(4) 0.1613(3) 0.0336(19) Uani 1 1 d . . .
H26 H 0.4969 0.7273 0.1703 0.040 Uiso 1 1 calc R . .
C30 C 0.1052(7) 0.9265(3) 0.0585(3) 0.0353(17) Uani 1 1 d . . .
C31 C 0.2037(7) 0.9001(4) 0.0941(3) 0.0340(19) Uani 1 1 d . . .
C32 C 0.3316(8) 0.9117(4) 0.0822(4) 0.045(2) Uani 1 1 d . . .
H32 H 0.3533 0.9390 0.0535 0.055 Uiso 1 1 calc R . .
C33 C 0.4261(7) 0.8827(4) 0.1129(3) 0.0377(18) Uani 1 1 d . . .
C35 C -0.3309(8) 0.9316(5) 0.2574(4) 0.064(3) Uani 1 1 d . . .
H35 H -0.4156 0.9196 0.2589 0.077 Uiso 1 1 calc R . .
C36 C -0.2922(8) 0.9922(5) 0.2565(4) 0.056(3) Uani 1 1 d . . .
H36 H -0.3471 1.0267 0.2586 0.067 Uiso 1 1 calc R . .
C37 C -0.1590(8) 0.9982(4) 0.2521(4) 0.048(2) Uani 1 1 d . . .
H37 H -0.1160 1.0367 0.2497 0.057 Uiso 1 1 calc R . .
C38 C -0.1020(7) 0.9398(4) 0.2516(3) 0.0345(17) Uani 1 1 d . . .
C39 C 0.0337(6) 0.9241(3) 0.2467(3) 0.0281(15) Uani 1 1 d . . .
C40 C 0.1214(7) 0.9740(4) 0.2488(3) 0.0401(18) Uani 1 1 d . . .
H40 H 0.0909 1.0154 0.2513 0.048 Uiso 1 1 calc R . .
C41 C 0.2482(10) 0.9651(3) 0.2474(3) 0.0393(14) Uani 1 1 d . . .
C42 C 0.3352(8) 1.0230(4) 0.2533(5) 0.056(3) Uani 1 1 d . . .
C45 C 0.1534(10) 0.6020(4) 0.3632(4) 0.057(2) Uani 1 1 d . . .
H45 H 0.2318 0.5876 0.3756 0.068 Uiso 1 1 calc R . .
C46 C 0.1309(9) 0.6573(4) 0.3273(3) 0.051(2) Uani 1 1 d . . .
C47 C 0.2194(8) 0.7030(3) 0.3036(3) 0.041(2) Uani 1 1 d . . .
C48 C 0.3508(9) 0.6959(4) 0.3143(3) 0.045(2) Uani 1 1 d . . .
H48 H 0.3779 0.6617 0.3354 0.054 Uiso 1 1 calc R . .
C49 C 0.4386(7) 0.7376(3) 0.2944(3) 0.0387(17) Uani 1 1 d . . .
C50 C 0.5778(9) 0.7277(4) 0.3076(4) 0.054(2) Uani 1 1 d . . .
C202 C 0.2298(7) 0.6682(3) 0.1482(2) 0.0268(16) Uani 1 1 d . . .
Dy1 Dy 0.24791(4) 0.816278(11) 0.209069(11) 0.02642(8) Uani 1 1 d . . .
F4 F 0.4151(5) 1.0152(3) 0.2953(3) 0.084(2) Uani 1 1 d . . .
F5 F 0.4056(6) 1.0307(3) 0.2092(3) 0.094(2) Uani 1 1 d . . .
F6 F 0.2739(5) 1.0770(2) 0.2622(3) 0.095(2) Uani 1 1 d . . .
F7 F 0.6461(6) 0.7161(4) 0.2640(3) 0.097(2) Uani 1 1 d . . .
F8 F 0.6290(5) 0.7790(3) 0.3290(3) 0.0855(19) Uani 1 1 d . . .
F9 F 0.6002(6) 0.6811(4) 0.3436(3) 0.118(3) Uani 1 1 d . . .
N1 N 0.1997(6) 0.5049(3) 0.0947(2) 0.0310(13) Uani 1 1 d . . .
N2 N -0.0545(6) 0.5420(3) 0.0974(3) 0.0368(14) Uani 1 1 d . . .
N3 N 0.0708(6) 0.7461(3) 0.1673(3) 0.0345(14) Uani 1 1 d . . .
N4 N 0.3165(5) 0.7114(3) 0.1640(2) 0.0288(13) Uani 1 1 d . . .
O1 O 0.1657(4) 0.8663(2) 0.1333(2) 0.0357(11) Uani 1 1 d . . .
O2 O 0.4181(5) 0.8452(2) 0.1515(2) 0.0356(12) Uani 1 1 d . . .
O3 O 0.3108(5) 0.9134(2) 0.2421(2) 0.0410(13) Uani 1 1 d . . .
O4 O 0.0648(4) 0.8668(2) 0.2418(2) 0.0326(11) Uani 1 1 d . . .
O5 O 0.4213(5) 0.7847(2) 0.2623(2) 0.0347(11) Uani 1 1 d . . .
O6 O 0.1746(5) 0.7467(2) 0.2750(2) 0.0374(12) Uani 1 1 d . . .
S1 S 0.1756(2) 0.28073(9) 0.05744(9) 0.0442(5) Uani 1 1 d . . .
S2 S -0.2815(3) 0.37151(10) 0.01199(12) 0.0700(8) Uani 1 1 d . . .
S3 S -0.0491(2) 0.90625(12) 0.07244(11) 0.0544(6) Uani 1 1 d . . .
S4 S -0.2102(2) 0.87993(12) 0.25563(13) 0.0638(7) Uani 1 1 d . . .
S5 S -0.0267(3) 0.66583(14) 0.31234(13) 0.0783(8) Uani 1 1 d . . .
C43 C -0.0634(14) 0.6035(5) 0.3517(4) 0.085(4) Uani 1 1 d . . .
H43 H -0.1465 0.5900 0.3567 0.102 Uiso 1 1 calc R . .
C44 C 0.0342(15) 0.5748(6) 0.3753(5) 0.097(5) Uani 1 1 d . . .
H44 H 0.0250 0.5395 0.3980 0.116 Uiso 1 1 calc R . .
F3 F 0.6000(7) 0.9530(4) 0.1214(4) 0.126(3) Uani 1 1 d . . .
F1 F 0.6441(6) 0.8567(4) 0.1095(4) 0.115(3) Uani 1 1 d . . .
F2 F 0.5770(6) 0.9125(4) 0.0430(3) 0.100(3) Uani 1 1 d . . .
C34 C 0.5648(10) 0.8989(5) 0.0958(5) 0.064(3) Uani 1 1 d . . .
C28 C -0.0077(9) 0.9799(4) -0.0094(4) 0.051(2) Uani 1 1 d . . .
H28 H -0.0201 1.0063 -0.0397 0.061 Uiso 1 1 calc R . .
C27 C -0.1008(10) 0.9514(5) 0.0171(4) 0.061(3) Uani 1 1 d . . .
H27 H -0.1856 0.9552 0.0072 0.073 Uiso 1 1 calc R . .
C29 C 0.1105(8) 0.9661(4) 0.0126(3) 0.0444(19) Uani 1 1 d . . .
H29 H 0.1858 0.9818 -0.0019 0.053 Uiso 1 1 calc R . .
O7 O 0.2931(14) 0.7372(8) 0.0151(7) 0.093(5) Uani 0.50 1 d PDU . .
H7 H 0.3072 0.7033 0.0307 0.140 Uiso 0.50 1 d PR . .
C52 C 0.184(2) 0.7692(13) -0.0077(12) 0.109(7) Uani 0.50 1 d PDU . .
H52A H 0.1894 0.8125 0.0056 0.131 Uiso 0.50 1 calc PR . .
H52B H 0.1990 0.7711 -0.0471 0.131 Uiso 0.50 1 calc PR . .
C51 C 0.0572(18) 0.7519(15) -0.0019(13) 0.116(8) Uani 0.50 1 d PDU . .
H51A H 0.0325 0.7563 0.0360 0.174 Uiso 0.50 1 calc PR . .
H51B H 0.0463 0.7086 -0.0133 0.174 Uiso 0.50 1 calc PR . .
H51C H 0.0055 0.7790 -0.0244 0.174 Uiso 0.50 1 calc PR . .


_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
C1 C3 1.454(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C6 1.477(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.372(12) . ?
C3 S2 1.711(11) . ?
C4 C5 1.409(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(11) . ?
C5 C13 1.494(10) . ?
C6 S2 1.720(10) . ?
C7 C9 1.493(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C12 1.494(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.376(10) . ?
C9 S1 1.719(7) . ?
C10 C11 1.419(12) . ?
C10 C14 1.462(10) . ?
C11 C12 1.350(10) . ?
C11 H11 0.9300 . ?
C12 S1 1.728(8) . ?
C13 N2 1.322(9) . ?
C13 C14 1.441(11) . ?
C14 N1 1.328(9) . ?
C15 N1 1.341(9) . ?
C15 C16 1.381(10) . ?
C15 C23 1.468(10) . ?
C16 N2 1.360(9) . ?
C16 C17 1.458(11) . ?
C17 C21 1.399(10) . ?
C17 C18 1.400(11) . ?
C18 C19 1.347(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(11) . ?
C19 H19 0.9300 . ?
C20 N3 1.333(10) . ?
C20 H20 0.9300 . ?
C21 N3 1.350(9) . ?
C21 C202 1.447(10) . ?
C23 C24 1.380(11) . ?
C23 C202 1.398(8) . ?
C24 C25 1.391(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(11) . ?
C25 H25 0.9300 . ?
C26 N4 1.311(9) . ?
C26 H26 0.9300 . ?
C30 C29 1.393(10) . ?
C30 C31 1.460(10) . ?
C30 S3 1.717(8) . ?
C31 O1 1.255(9) . ?
C31 C32 1.402(11) . ?
C32 C33 1.387(12) . ?
C32 H32 0.9300 . ?
C33 O2 1.228(9) . ?
C33 C34 1.559(12) . ?
C35 C36 1.341(14) . ?
C35 S4 1.676(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.416(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.370(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.474(10) . ?
C38 S4 1.705(8) . ?
C39 O4 1.258(8) . ?
C39 C40 1.402(10) . ?
C40 C41 1.352(12) . ?
C40 H40 0.9300 . ?
C41 O3 1.280(9) . ?
C41 C42 1.534(11) . ?
C42 F5 1.312(12) . ?
C42 F6 1.325(9) . ?
C42 F4 1.333(11) . ?
C45 C44 1.414(16) . ?
C45 C46 1.474(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.460(11) . ?
C46 S5 1.712(10) . ?
C47 O6 1.245(8) . ?
C47 C48 1.418(12) . ?
C48 C49 1.366(11) . ?
C48 H48 0.9300 . ?
C49 O5 1.275(9) . ?
C49 C50 1.518(12) . ?
C50 F7 1.304(11) . ?
C50 F8 1.316(11) . ?
C50 F9 1.333(10) . ?
C202 N4 1.347(8) . ?
Dy1 O1 2.288(5) . ?
Dy1 O3 2.294(5) . ?
Dy1 O6 2.302(5) . ?
Dy1 O5 2.335(5) . ?
Dy1 O2 2.353(5) . ?
Dy1 O4 2.344(5) . ?
Dy1 N4 2.569(6) . ?
Dy1 N3 2.590(6) . ?
S3 C27 1.732(9) . ?
S5 C43 1.668(11) . ?
C43 C44 1.325(18) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
F3 C34 1.350(14) . ?
F1 C34 1.265(12) . ?
F2 C34 1.318(11) . ?
C28 C27 1.319(13) . ?
C28 C29 1.387(12) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
O7 C52 1.443(16) . ?
O7 H7 0.8200 . ?
C52 C51 1.394(17) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?

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
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 129.9(11) . . ?
C4 C3 S2 108.7(8) . . ?
C1 C3 S2 121.3(8) . . ?
C3 C4 C5 114.4(8) . . ?
C3 C4 H4 122.8 . . ?
C5 C4 H4 122.8 . . ?
C6 C5 C4 113.0(8) . . ?
C6 C5 C13 127.4(8) . . ?
C4 C5 C13 119.6(7) . . ?
C5 C6 C2 130.1(9) . . ?
C5 C6 S2 109.9(7) . . ?
C2 C6 S2 119.9(6) . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C8 H8A 109.5 . . ?
C12 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C12 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 130.8(7) . . ?
C10 C9 S1 110.2(6) . . ?
C7 C9 S1 119.0(5) . . ?
C9 C10 C11 112.4(6) . . ?
C9 C10 C14 125.0(7) . . ?
C11 C10 C14 122.5(6) . . ?
C12 C11 C10 114.3(7) . . ?
C12 C11 H11 122.8 . . ?
C10 C11 H11 122.8 . . ?
C11 C12 C8 128.5(8) . . ?
C11 C12 S1 110.0(6) . . ?
C8 C12 S1 121.6(6) . . ?
N2 C13 C14 122.0(6) . . ?
N2 C13 C5 113.5(7) . . ?
C14 C13 C5 124.5(6) . . ?
N1 C14 C10 117.2(7) . . ?
N1 C14 C13 119.4(6) . . ?
C10 C14 C13 123.4(6) . . ?
N1 C15 C16 122.0(6) . . ?
N1 C15 C23 119.1(6) . . ?
C16 C15 C23 118.9(6) . . ?
C15 C16 N2 121.0(6) . . ?
C15 C16 C17 121.8(7) . . ?
N2 C16 C17 117.1(7) . . ?
C21 C17 C18 117.9(7) . . ?
C21 C17 C16 118.7(7) . . ?
C18 C17 C16 123.4(7) . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 119.2(8) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N3 C20 C19 123.7(7) . . ?
N3 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
N3 C21 C17 121.9(7) . . ?
N3 C21 C202 117.5(6) . . ?
C17 C21 C202 120.6(7) . . ?
C24 C23 C202 118.1(7) . . ?
C24 C23 C15 121.9(6) . . ?
C202 C23 C15 120.0(7) . . ?
C23 C24 C25 118.6(7) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N4 C26 C25 122.5(7) . . ?
N4 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C29 C30 C31 132.2(7) . . ?
C29 C30 S3 110.1(6) . . ?
C31 C30 S3 117.6(5) . . ?
O1 C31 C32 124.3(7) . . ?
O1 C31 C30 115.9(7) . . ?
C32 C31 C30 119.8(7) . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O2 C33 C32 130.1(7) . . ?
O2 C33 C34 114.1(7) . . ?
C32 C33 C34 115.8(7) . . ?
C36 C35 S4 112.8(7) . . ?
C36 C35 H35 123.6 . . ?
S4 C35 H35 123.6 . . ?
C35 C36 C37 112.9(9) . . ?
C35 C36 H36 123.6 . . ?
C37 C36 H36 123.6 . . ?
C38 C37 C36 110.9(9) . . ?
C38 C37 H37 124.6 . . ?
C36 C37 H37 124.6 . . ?
C37 C38 C39 129.0(7) . . ?
C37 C38 S4 111.7(6) . . ?
C39 C38 S4 119.3(5) . . ?
O4 C39 C40 123.5(6) . . ?
O4 C39 C38 118.4(6) . . ?
C40 C39 C38 118.0(6) . . ?
C41 C40 C39 123.2(7) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
O3 C41 C40 129.2(7) . . ?
O3 C41 C42 112.2(8) . . ?
C40 C41 C42 118.6(6) . . ?
F5 C42 F6 107.7(8) . . ?
F5 C42 F4 106.2(7) . . ?
F6 C42 F4 106.8(8) . . ?
F5 C42 C41 111.2(8) . . ?
F6 C42 C41 114.0(7) . . ?
F4 C42 C41 110.5(8) . . ?
C44 C45 C46 107.4(9) . . ?
C44 C45 H45 126.3 . . ?
C46 C45 H45 126.3 . . ?
C45 C46 C47 130.7(9) . . ?
C45 C46 S5 111.4(7) . . ?
C47 C46 S5 117.9(7) . . ?
O6 C47 C48 123.4(7) . . ?
O6 C47 C46 117.7(8) . . ?
C48 C47 C46 118.9(7) . . ?
C49 C48 C47 122.0(6) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
O5 C49 C48 128.3(7) . . ?
O5 C49 C50 112.0(7) . . ?
C48 C49 C50 119.6(7) . . ?
F7 C50 F8 104.2(9) . . ?
F7 C50 F9 107.2(8) . . ?
F8 C50 F9 106.0(8) . . ?
F7 C50 C49 112.9(7) . . ?
F8 C50 C49 111.5(7) . . ?
F9 C50 C49 114.3(8) . . ?
N4 C202 C23 122.3(7) . . ?
N4 C202 C21 117.6(6) . . ?
C23 C202 C21 120.1(7) . . ?
O1 Dy1 O3 88.80(18) . . ?
O1 Dy1 O6 136.31(18) . . ?
O3 Dy1 O6 114.98(19) . . ?
O1 Dy1 O5 150.64(17) . . ?
O3 Dy1 O5 80.48(17) . . ?
O6 Dy1 O5 72.44(18) . . ?
O1 Dy1 O2 72.21(17) . . ?
O3 Dy1 O2 75.86(18) . . ?
O6 Dy1 O2 146.33(17) . . ?
O5 Dy1 O2 78.66(17) . . ?
O1 Dy1 O4 75.52(17) . . ?
O3 Dy1 O4 73.48(17) . . ?
O6 Dy1 O4 77.13(17) . . ?
O5 Dy1 O4 126.02(17) . . ?
O2 Dy1 O4 135.40(16) . . ?
O1 Dy1 N4 99.28(18) . . ?
O3 Dy1 N4 146.47(18) . . ?
O6 Dy1 N4 80.96(17) . . ?
O5 Dy1 N4 76.68(17) . . ?
O2 Dy1 N4 75.82(17) . . ?
O4 Dy1 N4 140.06(17) . . ?
O1 Dy1 N3 71.09(18) . . ?
O3 Dy1 N3 148.68(18) . . ?
O6 Dy1 N3 70.44(19) . . ?
O5 Dy1 N3 128.21(17) . . ?
O2 Dy1 N3 117.83(19) . . ?
O4 Dy1 N3 78.26(18) . . ?
N4 Dy1 N3 62.99(18) . . ?
C14 N1 C15 118.4(6) . . ?
C13 N2 C16 117.1(6) . . ?
C21 N3 C20 117.7(6) . . ?
C21 N3 Dy1 119.8(5) . . ?
C20 N3 Dy1 122.0(5) . . ?
C26 N4 C202 119.0(6) . . ?
C26 N4 Dy1 120.0(5) . . ?
C202 N4 Dy1 120.7(4) . . ?
C31 O1 Dy1 138.5(5) . . ?
C33 O2 Dy1 132.1(5) . . ?
C41 O3 Dy1 130.1(5) . . ?
C39 O4 Dy1 133.1(4) . . ?
C49 O5 Dy1 132.2(5) . . ?
C47 O6 Dy1 136.9(5) . . ?
C12 S1 C9 93.0(3) . . ?
C3 S2 C6 93.9(4) . . ?
C30 S3 C27 90.6(5) . . ?
C35 S4 C38 91.7(5) . . ?
C43 S5 C46 91.2(6) . . ?
C44 C43 S5 115.2(10) . . ?
C44 C43 H43 122.4 . . ?
S5 C43 H43 122.4 . . ?
C43 C44 C45 114.7(9) . . ?
C43 C44 H44 122.7 . . ?
C45 C44 H44 122.7 . . ?
F1 C34 F2 110.0(10) . . ?
F1 C34 F3 107.0(10) . . ?
F2 C34 F3 103.6(9) . . ?
F1 C34 C33 113.4(7) . . ?
F2 C34 C33 113.4(9) . . ?
F3 C34 C33 108.8(9) . . ?
C27 C28 C29 112.8(8) . . ?
C27 C28 H28 123.6 . . ?
C29 C28 H28 123.6 . . ?
C28 C27 S3 113.1(7) . . ?
C28 C27 H27 123.4 . . ?
S3 C27 H27 123.4 . . ?
C28 C29 C30 113.4(8) . . ?
C28 C29 H29 123.3 . . ?
C30 C29 H29 123.3 . . ?
C52 O7 H7 136.6 . . ?
C51 C52 O7 127(2) . . ?
C51 C52 H52A 105.5 . . ?
O7 C52 H52A 105.5 . . ?
C51 C52 H52B 105.5 . . ?
O7 C52 H52B 105.5 . . ?
H52A C52 H52B 106.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.4 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C3 C4 C5 173.7(10) . . . . ?
S2 C3 C4 C5 -1.5(10) . . . . ?
C3 C4 C5 C6 1.1(11) . . . . ?
C3 C4 C5 C13 -176.6(7) . . . . ?
C4 C5 C6 C2 179.7(9) . . . . ?
C13 C5 C6 C2 -2.8(15) . . . . ?
C4 C5 C6 S2 -0.1(9) . . . . ?
C13 C5 C6 S2 177.4(6) . . . . ?
C7 C9 C10 C11 177.0(8) . . . . ?
S1 C9 C10 C11 -0.9(9) . . . . ?
C7 C9 C10 C14 -0.4(13) . . . . ?
S1 C9 C10 C14 -178.2(6) . . . . ?
C9 C10 C11 C12 1.7(11) . . . . ?
C14 C10 C11 C12 179.1(7) . . . . ?
C10 C11 C12 C8 179.5(9) . . . . ?
C10 C11 C12 S1 -1.6(10) . . . . ?
C6 C5 C13 N2 131.1(8) . . . . ?
C4 C5 C13 N2 -51.5(9) . . . . ?
C6 C5 C13 C14 -50.5(12) . . . . ?
C4 C5 C13 C14 126.9(8) . . . . ?
C9 C10 C14 N1 126.9(8) . . . . ?
C11 C10 C14 N1 -50.1(10) . . . . ?
C9 C10 C14 C13 -51.5(11) . . . . ?
C11 C10 C14 C13 131.4(8) . . . . ?
N2 C13 C14 N1 -3.8(11) . . . . ?
C5 C13 C14 N1 177.9(7) . . . . ?
N2 C13 C14 C10 174.6(7) . . . . ?
C5 C13 C14 C10 -3.7(11) . . . . ?
N1 C15 C16 N2 -3.3(11) . . . . ?
C23 C15 C16 N2 177.7(6) . . . . ?
N1 C15 C16 C17 -179.9(7) . . . . ?
C23 C15 C16 C17 1.1(10) . . . . ?
C15 C16 C17 C21 -0.8(11) . . . . ?
N2 C16 C17 C21 -177.5(7) . . . . ?
C15 C16 C17 C18 178.7(8) . . . . ?
N2 C16 C17 C18 1.9(12) . . . . ?
C21 C17 C18 C19 1.9(14) . . . . ?
C16 C17 C18 C19 -177.6(9) . . . . ?
C17 C18 C19 C20 -1.4(15) . . . . ?
C18 C19 C20 N3 0.5(15) . . . . ?
C18 C17 C21 N3 -1.4(12) . . . . ?
C16 C17 C21 N3 178.1(7) . . . . ?
C18 C17 C21 C202 -178.8(8) . . . . ?
C16 C17 C21 C202 0.7(11) . . . . ?
N1 C15 C23 C24 -1.2(10) . . . . ?
C16 C15 C23 C24 177.9(7) . . . . ?
N1 C15 C23 C202 179.6(6) . . . . ?
C16 C15 C23 C202 -1.3(9) . . . . ?
C202 C23 C24 C25 -2.9(11) . . . . ?
C15 C23 C24 C25 177.9(7) . . . . ?
C23 C24 C25 C26 1.0(12) . . . . ?
C24 C25 C26 N4 2.2(13) . . . . ?
C29 C30 C31 O1 178.8(8) . . . . ?
S3 C30 C31 O1 -2.3(10) . . . . ?
C29 C30 C31 C32 -3.3(14) . . . . ?
S3 C30 C31 C32 175.7(7) . . . . ?
O1 C31 C32 C33 3.2(15) . . . . ?
C30 C31 C32 C33 -174.6(7) . . . . ?
C31 C32 C33 O2 0.7(15) . . . . ?
C31 C32 C33 C34 179.8(9) . . . . ?
S4 C35 C36 C37 2.4(14) . . . . ?
C35 C36 C37 C38 -2.1(15) . . . . ?
C36 C37 C38 C39 178.9(8) . . . . ?
C36 C37 C38 S4 0.8(11) . . . . ?
C37 C38 C39 O4 -173.1(8) . . . . ?
S4 C38 C39 O4 4.8(9) . . . . ?
C37 C38 C39 C40 8.0(12) . . . . ?
S4 C38 C39 C40 -174.0(6) . . . . ?
O4 C39 C40 C41 -2.0(12) . . . . ?
C38 C39 C40 C41 176.8(7) . . . . ?
C39 C40 C41 O3 2.7(14) . . . . ?
C39 C40 C41 C42 -176.5(8) . . . . ?
O3 C41 C42 F5 62.0(10) . . . . ?
C40 C41 C42 F5 -118.6(8) . . . . ?
O3 C41 C42 F6 -176.1(8) . . . . ?
C40 C41 C42 F6 3.3(13) . . . . ?
O3 C41 C42 F4 -55.7(10) . . . . ?
C40 C41 C42 F4 123.7(8) . . . . ?
C44 C45 C46 C47 178.5(9) . . . . ?
C44 C45 C46 S5 -2.0(10) . . . . ?
C45 C46 C47 O6 -178.7(8) . . . . ?
S5 C46 C47 O6 1.9(10) . . . . ?
C45 C46 C47 C48 1.0(13) . . . . ?
S5 C46 C47 C48 -178.4(6) . . . . ?
O6 C47 C48 C49 1.1(13) . . . . ?
C46 C47 C48 C49 -178.5(7) . . . . ?
C47 C48 C49 O5 -4.6(14) . . . . ?
C47 C48 C49 C50 179.6(8) . . . . ?
O5 C49 C50 F7 -60.6(10) . . . . ?
C48 C49 C50 F7 115.8(9) . . . . ?
O5 C49 C50 F8 56.4(10) . . . . ?
C48 C49 C50 F8 -127.2(9) . . . . ?
O5 C49 C50 F9 176.5(8) . . . . ?
C48 C49 C50 F9 -7.1(13) . . . . ?
C24 C23 C202 N4 1.8(10) . . . . ?
C15 C23 C202 N4 -179.0(6) . . . . ?
C24 C23 C202 C21 -178.0(6) . . . . ?
C15 C23 C202 C21 1.2(9) . . . . ?
N3 C21 C202 N4 1.7(9) . . . . ?
C17 C21 C202 N4 179.2(7) . . . . ?
N3 C21 C202 C23 -178.5(6) . . . . ?
C17 C21 C202 C23 -0.9(10) . . . . ?
C10 C14 N1 C15 -176.0(6) . . . . ?
C13 C14 N1 C15 2.6(10) . . . . ?
C16 C15 N1 C14 0.8(10) . . . . ?
C23 C15 N1 C14 179.8(6) . . . . ?
C14 C13 N2 C16 1.4(10) . . . . ?
C5 C13 N2 C16 179.8(6) . . . . ?
C15 C16 N2 C13 2.0(10) . . . . ?
C17 C16 N2 C13 178.8(7) . . . . ?
C17 C21 N3 C20 0.4(11) . . . . ?
C202 C21 N3 C20 177.9(7) . . . . ?
C17 C21 N3 Dy1 172.0(6) . . . . ?
C202 C21 N3 Dy1 -10.5(8) . . . . ?
C19 C20 N3 C21 0.1(13) . . . . ?
C19 C20 N3 Dy1 -171.3(7) . . . . ?
O1 Dy1 N3 C21 121.5(6) . . . . ?
O3 Dy1 N3 C21 174.2(5) . . . . ?
O6 Dy1 N3 C21 -79.6(5) . . . . ?
O5 Dy1 N3 C21 -33.0(6) . . . . ?
O2 Dy1 N3 C21 64.6(6) . . . . ?
O4 Dy1 N3 C21 -159.9(6) . . . . ?
N4 Dy1 N3 C21 10.1(5) . . . . ?
O1 Dy1 N3 C20 -67.3(6) . . . . ?
O3 Dy1 N3 C20 -14.5(9) . . . . ?
O6 Dy1 N3 C20 91.6(6) . . . . ?
O5 Dy1 N3 C20 138.2(6) . . . . ?
O2 Dy1 N3 C20 -124.2(6) . . . . ?
O4 Dy1 N3 C20 11.3(6) . . . . ?
N4 Dy1 N3 C20 -178.7(7) . . . . ?
C25 C26 N4 C202 -3.4(11) . . . . ?
C25 C26 N4 Dy1 169.8(6) . . . . ?
C23 C202 N4 C26 1.3(10) . . . . ?
C21 C202 N4 C26 -178.9(6) . . . . ?
C23 C202 N4 Dy1 -171.8(4) . . . . ?
C21 C202 N4 Dy1 8.1(8) . . . . ?
O1 Dy1 N4 C26 114.6(5) . . . . ?
O3 Dy1 N4 C26 12.6(7) . . . . ?
O6 Dy1 N4 C26 -109.6(6) . . . . ?
O5 Dy1 N4 C26 -35.7(5) . . . . ?
O2 Dy1 N4 C26 45.8(5) . . . . ?
O4 Dy1 N4 C26 -166.9(5) . . . . ?
N3 Dy1 N4 C26 177.8(6) . . . . ?
O1 Dy1 N4 C202 -72.4(5) . . . . ?
O3 Dy1 N4 C202 -174.4(4) . . . . ?
O6 Dy1 N4 C202 63.4(5) . . . . ?
O5 Dy1 N4 C202 137.3(5) . . . . ?
O2 Dy1 N4 C202 -141.2(5) . . . . ?
O4 Dy1 N4 C202 6.1(6) . . . . ?
N3 Dy1 N4 C202 -9.2(4) . . . . ?
C32 C31 O1 Dy1 8.7(14) . . . . ?
C30 C31 O1 Dy1 -173.4(5) . . . . ?
O3 Dy1 O1 C31 61.2(7) . . . . ?
O6 Dy1 O1 C31 -172.6(7) . . . . ?
O5 Dy1 O1 C31 -6.8(9) . . . . ?
O2 Dy1 O1 C31 -14.3(7) . . . . ?
O4 Dy1 O1 C31 134.5(8) . . . . ?
N4 Dy1 O1 C31 -86.1(7) . . . . ?
N3 Dy1 O1 C31 -143.2(8) . . . . ?
C32 C33 O2 Dy1 -15.0(13) . . . . ?
C34 C33 O2 Dy1 165.8(6) . . . . ?
O1 Dy1 O2 C33 16.5(6) . . . . ?
O3 Dy1 O2 C33 -76.9(7) . . . . ?
O6 Dy1 O2 C33 169.1(6) . . . . ?
O5 Dy1 O2 C33 -159.8(7) . . . . ?
O4 Dy1 O2 C33 -29.2(7) . . . . ?
N4 Dy1 O2 C33 121.3(7) . . . . ?
N3 Dy1 O2 C33 72.8(7) . . . . ?
C40 C41 O3 Dy1 19.2(12) . . . . ?
C42 C41 O3 Dy1 -161.5(6) . . . . ?
O1 Dy1 O3 C41 49.8(6) . . . . ?
O6 Dy1 O3 C41 -92.2(7) . . . . ?
O5 Dy1 O3 C41 -157.7(7) . . . . ?
O2 Dy1 O3 C41 121.7(7) . . . . ?
O4 Dy1 O3 C41 -25.5(6) . . . . ?
N4 Dy1 O3 C41 154.9(6) . . . . ?
N3 Dy1 O3 C41 0.9(9) . . . . ?
C40 C39 O4 Dy1 -21.0(10) . . . . ?
C38 C39 O4 Dy1 160.2(5) . . . . ?
O1 Dy1 O4 C39 -65.4(6) . . . . ?
O3 Dy1 O4 C39 27.7(6) . . . . ?
O6 Dy1 O4 C39 149.0(6) . . . . ?
O5 Dy1 O4 C39 92.3(6) . . . . ?
O2 Dy1 O4 C39 -20.7(7) . . . . ?
N4 Dy1 O4 C39 -152.6(6) . . . . ?
N3 Dy1 O4 C39 -138.7(6) . . . . ?
C48 C49 O5 Dy1 -11.5(12) . . . . ?
C50 C49 O5 Dy1 164.5(5) . . . . ?
O1 Dy1 O5 C49 -151.1(6) . . . . ?
O3 Dy1 O5 C49 138.8(6) . . . . ?
O6 Dy1 O5 C49 18.7(6) . . . . ?
O2 Dy1 O5 C49 -143.8(6) . . . . ?
O4 Dy1 O5 C49 77.4(6) . . . . ?
N4 Dy1 O5 C49 -65.9(6) . . . . ?
N3 Dy1 O5 C49 -27.2(7) . . . . ?
C48 C47 O6 Dy1 20.2(12) . . . . ?
C46 C47 O6 Dy1 -160.1(5) . . . . ?
O1 Dy1 O6 C47 148.6(6) . . . . ?
O3 Dy1 O6 C47 -94.4(7) . . . . ?
O5 Dy1 O6 C47 -24.2(7) . . . . ?
O2 Dy1 O6 C47 8.0(8) . . . . ?
O4 Dy1 O6 C47 -159.0(7) . . . . ?
N4 Dy1 O6 C47 54.6(7) . . . . ?
N3 Dy1 O6 C47 119.1(7) . . . . ?
C11 C12 S1 C9 0.9(7) . . . . ?
C8 C12 S1 C9 179.9(8) . . . . ?
C10 C9 S1 C12 0.0(6) . . . . ?
C7 C9 S1 C12 -178.2(6) . . . . ?
C4 C3 S2 C6 1.2(7) . . . . ?
C1 C3 S2 C6 -174.5(9) . . . . ?
C5 C6 S2 C3 -0.6(7) . . . . ?
C2 C6 S2 C3 179.5(8) . . . . ?
C29 C30 S3 C27 -0.3(7) . . . . ?
C31 C30 S3 C27 -179.5(7) . . . . ?
C36 C35 S4 C38 -1.6(9) . . . . ?
C37 C38 S4 C35 0.4(7) . . . . ?
C39 C38 S4 C35 -177.9(7) . . . . ?
C45 C46 S5 C43 1.8(7) . . . . ?
C47 C46 S5 C43 -178.6(7) . . . . ?
C46 S5 C43 C44 -1.2(10) . . . . ?
S5 C43 C44 C45 0.1(15) . . . . ?
C46 C45 C44 C43 1.2(14) . . . . ?
O2 C33 C34 F1 23.5(14) . . . . ?
C32 C33 C34 F1 -155.7(10) . . . . ?
O2 C33 C34 F2 150.0(9) . . . . ?
C32 C33 C34 F2 -29.3(14) . . . . ?
O2 C33 C34 F3 -95.4(9) . . . . ?
C32 C33 C34 F3 85.4(10) . . . . ?
C29 C28 C27 S3 1.1(11) . . . . ?
C30 S3 C27 C28 -0.4(8) . . . . ?
C27 C28 C29 C30 -1.3(12) . . . . ?
C31 C30 C29 C28 180.0(8) . . . . ?
S3 C30 C29 C28 1.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_m
_database_code_depnum_ccdc_archive 'CCDC 1994051'
loop_
_audit_author_name
_audit_author_address
'Ming Kong' 'Nanjing University'
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H42 Dy F9 N4 O9 S3'
_chemical_formula_weight         1380.65

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'
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'
F F 0.0171 0.0103 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6671(2)
_cell_length_b                   25.8281(6)
_cell_length_c                   20.6774(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3810(10)
_cell_angle_gamma                90.00
_cell_volume                     5564.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      51.60

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2764
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43760
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9794
_reflns_number_gt                6161
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0889P)²+9.0487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9794
_refine_ls_number_parameters     776
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8899(12) 0.0277(4) 1.2294(5) 0.082(3) Uani 1 1 d . . .
H1 H 0.8795 0.0469 1.1894 0.098 Uiso 1 1 calc R . .
C2 C 1.0103(12) 0.0219(5) 1.2689(7) 0.102(4) Uani 1 1 d . . .
H2 H 1.0832 0.0363 1.2559 0.122 Uiso 1 1 calc R . .
C3 C 1.0248(13) -0.0059(5) 1.3298(6) 0.088(3) Uani 1 1 d . . .
H3 H 1.1079 -0.0103 1.3570 0.106 Uiso 1 1 calc R . .
C4 C 0.9250(13) -0.0253(4) 1.3485(5) 0.084(3) Uani 1 1 d . . .
H4 H 0.9382 -0.0434 1.3894 0.101 Uiso 1 1 calc R . .
C5 C 0.8005(10) -0.0207(3) 1.3113(4) 0.064(2) Uani 1 1 d . . .
C6 C 0.7785(10) 0.0049(3) 1.2482(4) 0.059(2) Uani 1 1 d . . .
C7 C 0.6554(9) 0.0093(3) 1.2098(4) 0.056(2) Uani 1 1 d . . .
C8 C 0.5513(10) -0.0098(4) 1.2344(4) 0.063(2) Uani 1 1 d . . .
C9 C 0.5714(11) -0.0319(3) 1.2996(5) 0.068(3) Uani 1 1 d . . .
C10 C 0.6970(11) -0.0386(3) 1.3345(4) 0.066(3) Uani 1 1 d . . .
H10 H 0.7118 -0.0561 1.3759 0.079 Uiso 1 1 calc R . .
C11 C 0.4703(14) -0.0467(4) 1.3269(6) 0.084(3) Uani 1 1 d . . .
H11 H 0.4864 -0.0599 1.3708 0.101 Uiso 1 1 calc R . .
C12 C 0.3492(15) -0.0427(4) 1.2923(7) 0.098(4) Uani 1 1 d . . .
H12 H 0.2809 -0.0531 1.3122 0.117 Uiso 1 1 calc R . .
C13 C 0.3205(12) -0.0231(4) 1.2261(6) 0.092(3) Uani 1 1 d . . .
H13 H 0.2345 -0.0210 1.2016 0.110 Uiso 1 1 calc R . .
C14 C 0.4214(11) -0.0075(4) 1.1993(5) 0.075(3) Uani 1 1 d . . .
H14 H 0.4035 0.0053 1.1552 0.090 Uiso 1 1 calc R . .
C15 C 0.6321(10) 0.0353(3) 1.1436(4) 0.062(2) Uani 1 1 d . . .
C16 C 0.6821(10) 0.0157(4) 1.0908(4) 0.066(2) Uani 1 1 d . . .
H16 H 0.7358 -0.0141 1.0976 0.079 Uiso 1 1 calc R . .
C17 C 0.6544(11) 0.0390(4) 1.0294(4) 0.073(3) Uani 1 1 d . . .
H17 H 0.6916 0.0261 0.9948 0.088 Uiso 1 1 calc R . .
C18 C 0.5730(10) 0.0808(4) 1.0182(4) 0.070(3) Uani 1 1 d . . .
C19 C 0.5257(11) 0.1016(4) 1.0701(4) 0.083(3) Uani 1 1 d . . .
H19 H 0.4752 0.1322 1.0633 0.100 Uiso 1 1 calc R . .
C20 C 0.5514(11) 0.0784(3) 1.1311(4) 0.075(3) Uani 1 1 d . . .
H20 H 0.5139 0.0917 1.1653 0.090 Uiso 1 1 calc R . .
C21 C 0.5258(12) 0.1035(3) 0.9516(4) 0.070(3) Uani 1 1 d . . .
C22 C 0.4020(10) 0.1277(3) 0.8619(4) 0.054(2) Uani 1 1 d . . .
C23 C 0.5214(10) 0.1322(3) 0.8513(4) 0.058(2) Uani 1 1 d . . .
C24 C 0.5505(9) 0.1503(3) 0.7899(4) 0.054(2) Uani 1 1 d . . .
C25 C 0.6714(10) 0.1578(3) 0.7771(4) 0.062(2) Uani 1 1 d . . .
H25 H 0.7462 0.1508 0.8102 0.075 Uiso 1 1 calc R . .
C26 C 0.6814(9) 0.1754(4) 0.7161(4) 0.062(2) Uani 1 1 d . . .
H26 H 0.7631 0.1823 0.7066 0.075 Uiso 1 1 calc R . .
C27 C 0.5703(10) 0.1831(3) 0.6685(4) 0.063(2) Uani 1 1 d . . .
H27 H 0.5794 0.1939 0.6258 0.075 Uiso 1 1 calc R . .
C28 C 0.4391(9) 0.1615(3) 0.7388(4) 0.055(2) Uani 1 1 d . . .
C29 C 0.3109(8) 0.1560(3) 0.7499(4) 0.049(2) Uani 1 1 d . . .
C30 C 0.2908(10) 0.1378(3) 0.8114(4) 0.061(2) Uani 1 1 d . . .
C31 C 0.1656(10) 0.1307(3) 0.8168(4) 0.065(3) Uani 1 1 d . . .
H31 H 0.1481 0.1184 0.8573 0.078 Uiso 1 1 calc R . .
C32 C 0.0688(10) 0.1407(3) 0.7659(5) 0.065(3) Uani 1 1 d . . .
H32 H -0.0174 0.1346 0.7694 0.078 Uiso 1 1 calc R . .
C33 C 0.0961(10) 0.1603(3) 0.7071(4) 0.062(2) Uani 1 1 d . . .
H33 H 0.0263 0.1681 0.6714 0.074 Uiso 1 1 calc R . .
C34 C -0.0324(9) 0.3166(4) 0.6725(4) 0.065(2) Uani 1 1 d . . .
C35 C 0.1039(8) 0.2988(3) 0.6676(4) 0.049(2) Uani 1 1 d . . .
C36 C 0.2059(9) 0.3212(4) 0.7051(4) 0.059(2) Uani 1 1 d . . .
H36 H 0.1931 0.3469 0.7359 0.071 Uiso 1 1 calc R . .
C37 C 0.3314(8) 0.3086(3) 0.7011(4) 0.050(2) Uani 1 1 d . . .
C38 C 0.4480(8) 0.3337(3) 0.7434(4) 0.054(2) Uani 1 1 d . . .
C39 C 0.4492(9) 0.3768(3) 0.7879(4) 0.055(2) Uani 1 1 d . . .
H39 H 0.3767 0.3941 0.7973 0.066 Uiso 1 1 calc R . .
C40 C 0.5813(11) 0.3882(4) 0.8150(4) 0.080(3) Uani 1 1 d . . .
H40 H 0.6076 0.4157 0.8454 0.096 Uiso 1 1 calc R . .
C41 C 0.6651(11) 0.3570(4) 0.7942(5) 0.076(3) Uani 1 1 d . . .
H41 H 0.7555 0.3600 0.8087 0.092 Uiso 1 1 calc R . .
C42 C 0.3303(9) 0.0856(5) 0.4501(5) 0.067(3) Uani 1 1 d . . .
C43 C 0.2495(8) 0.1123(3) 0.4941(4) 0.053(2) Uani 1 1 d . . .
C44 C 0.1190(8) 0.1035(3) 0.4810(4) 0.053(2) Uani 1 1 d . . .
H44 H 0.0828 0.0823 0.4442 0.064 Uiso 1 1 calc R . .
C45 C 0.0376(8) 0.1239(3) 0.5188(4) 0.053(2) Uani 1 1 d . . .
C46 C -0.0938(8) 0.1070(3) 0.5118(4) 0.054(2) Uani 1 1 d . . .
C47 C -0.1595(7) 0.0639(3) 0.4703(3) 0.0450(18) Uani 1 1 d U . .
H47 H -0.1239 0.0420 0.4419 0.054 Uiso 1 1 calc R . .
C48 C -0.2846(9) 0.0621(4) 0.4813(4) 0.070(3) Uani 1 1 d U . .
H48 H -0.3469 0.0382 0.4592 0.084 Uiso 1 1 calc R . .
C49 C -0.3108(9) 0.0972(5) 0.5263(5) 0.080(3) Uani 1 1 d . . .
H49 H -0.3921 0.0998 0.5379 0.096 Uiso 1 1 calc R . .
C50 C 0.0767(10) 0.2398(4) 0.3760(4) 0.062(2) Uani 1 1 d . . .
C51 C 0.1883(8) 0.2391(3) 0.4362(4) 0.050(2) Uani 1 1 d . . .
C52 C 0.3118(8) 0.2411(3) 0.4280(4) 0.054(2) Uani 1 1 d . . .
H52 H 0.3262 0.2401 0.3843 0.065 Uiso 1 1 calc R . .
C53 C 0.4198(8) 0.2444(3) 0.4817(4) 0.0476(19) Uani 1 1 d . . .
C54 C 0.5474(8) 0.2504(3) 0.4684(4) 0.052(2) Uani 1 1 d . . .
C55 C 0.5905(8) 0.2425(4) 0.4097(4) 0.058(2) Uani 1 1 d . . .
H55 H 0.5357 0.2338 0.3686 0.070 Uiso 1 1 calc R . .
C56 C 0.7213(9) 0.2490(4) 0.4183(5) 0.075(3) Uani 1 1 d . . .
H56 H 0.7670 0.2443 0.3840 0.090 Uiso 1 1 calc R . .
C57 C 0.7786(9) 0.2630(4) 0.4821(5) 0.073(3) Uani 1 1 d . . .
H57 H 0.8680 0.2692 0.4966 0.087 Uiso 1 1 calc R . .
C58 C 0.0413(16) 0.0379(8) 0.0927(8) 0.184(9) Uani 1 1 d . . .
H58A H 0.0803 0.0596 0.1305 0.276 Uiso 1 1 calc R . .
H58B H -0.0071 0.0097 0.1077 0.276 Uiso 1 1 calc R . .
H58C H -0.0168 0.0589 0.0599 0.276 Uiso 1 1 calc R . .
C59 C 0.1914(16) 0.1388(5) 0.0244(8) 0.138(6) Uani 1 1 d . . .
H59A H 0.2125 0.1303 0.0717 0.206 Uiso 1 1 calc R . .
H59B H 0.1038 0.1525 0.0126 0.206 Uiso 1 1 calc R . .
H59C H 0.2517 0.1648 0.0149 0.206 Uiso 1 1 calc R . .
Dy1 Dy 0.25518(4) 0.210738(17) 0.594564(18) 0.05530(17) Uani 1 1 d . . .
F1 F -0.0319(5) 0.3481(2) 0.7229(3) 0.0841(16) Uani 1 1 d . . .
F2 F -0.1030(6) 0.2756(2) 0.6823(3) 0.0856(17) Uani 1 1 d . . .
F3 F -0.0942(5) 0.3392(2) 0.6181(3) 0.0867(17) Uani 1 1 d . . .
F4 F 0.4031(6) 0.0490(2) 0.4844(4) 0.0968(19) Uani 1 1 d . . .
F5 F 0.4106(5) 0.1187(2) 0.4328(2) 0.0775(15) Uani 1 1 d . . .
F6 F 0.2630(6) 0.0667(4) 0.3956(3) 0.136(3) Uani 1 1 d . . .
F7 F 0.0059(6) 0.1973(2) 0.3744(3) 0.0870(17) Uani 1 1 d . . .
F8 F 0.0015(5) 0.2794(2) 0.3764(2) 0.0733(15) Uani 1 1 d . . .
F9 F 0.1165(5) 0.2419(2) 0.3181(2) 0.0743(15) Uani 1 1 d . . .
N1 N 0.6045(8) 0.1164(3) 0.9089(3) 0.067(2) Uani 1 1 d . . .
H1A H 0.6888 0.1148 0.9166 0.080 Uiso 1 1 calc R . .
N2 N 0.4029(9) 0.1103(3) 0.9250(3) 0.065(2) Uani 1 1 d . . .
N3 N 0.4527(7) 0.1767(2) 0.6776(3) 0.0462(16) Uani 1 1 d . . .
N4 N 0.2113(7) 0.1683(3) 0.6991(3) 0.0546(18) Uani 1 1 d . . .
O1 O 0.0988(5) 0.2641(2) 0.6215(3) 0.0555(14) Uani 1 1 d . . .
O2 O 0.3578(5) 0.2764(2) 0.6606(3) 0.0541(14) Uani 1 1 d . . .
O3 O 0.3149(5) 0.1391(2) 0.5391(2) 0.0517(14) Uani 1 1 d . . .
O4 O 0.0759(5) 0.1576(2) 0.5645(3) 0.0588(15) Uani 1 1 d . . .
O5 O 0.4112(5) 0.2438(2) 0.5418(2) 0.0527(14) Uani 1 1 d . . .
O6 O 0.1486(5) 0.2373(2) 0.4901(2) 0.0571(15) Uani 1 1 d . . .
O8 O 0.1377(11) 0.0170(4) 0.0641(6) 0.150(4) Uani 1 1 d D . .
H8 H 0.1070 -0.0070 0.0381 0.225 Uiso 1 1 calc RD . .
O9 O 0.2004(11) 0.0934(3) -0.0131(4) 0.127(3) Uani 1 1 d . . .
H9 H 0.1377 0.0740 -0.0121 0.190 Uiso 1 1 calc R . .
S2 S 0.5943(2) 0.31191(10) 0.73984(12) 0.0691(7) Uani 1 1 d . . .
S3 S -0.1883(3) 0.13458(12) 0.55836(13) 0.0791(8) Uani 1 1 d . . .
S4 S 0.6728(2) 0.26781(10) 0.53167(11) 0.0616(6) Uani 1 1 d . . .
O7 O 0.8704(11) 0.0920(4) 0.9199(5) 0.130(3) Uani 1 1 d D . .
H7B H 0.942(11) 0.071(6) 0.925(9) 0.195 Uiso 1 1 d D . .
H7A H 0.874(18) 0.1275(11) 0.923(9) 0.195 Uiso 1 1 d D . .


_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
C1 C2 1.374(15) . ?
C1 C6 1.452(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.428(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.309(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(14) . ?
C4 H4 0.9500 . ?
C5 C10 1.375(13) . ?
C5 C6 1.437(12) . ?
C6 C7 1.386(12) . ?
C7 C8 1.406(12) . ?
C7 C15 1.498(11) . ?
C8 C14 1.422(13) . ?
C8 C9 1.436(12) . ?
C9 C11 1.374(14) . ?
C9 C10 1.390(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.339(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.429(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.396(12) . ?
C15 C16 1.408(11) . ?
C16 C17 1.378(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(12) . ?
C18 C21 1.483(12) . ?
C19 C20 1.370(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.320(12) . ?
C21 N1 1.384(11) . ?
C22 C23 1.343(12) . ?
C22 N2 1.378(9) . ?
C22 C30 1.426(13) . ?
C23 N1 1.385(10) . ?
C23 C24 1.446(11) . ?
C24 C25 1.385(12) . ?
C24 C28 1.440(11) . ?
C25 C26 1.366(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(12) . ?
C26 H26 0.9500 . ?
C27 N3 1.317(11) . ?
C27 H27 0.9500 . ?
C28 N3 1.362(9) . ?
C28 C29 1.442(12) . ?
C29 N4 1.361(10) . ?
C29 C30 1.416(11) . ?
C30 C31 1.375(12) . ?
C31 C32 1.332(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.405(11) . ?
C32 H32 0.9500 . ?
C33 N4 1.292(10) . ?
C33 H33 0.9500 . ?
C34 F3 1.313(10) . ?
C34 F1 1.321(9) . ?
C34 F2 1.340(11) . ?
C34 C35 1.549(12) . ?
C35 O1 1.301(9) . ?
C35 C36 1.326(11) . ?
C36 C37 1.397(11) . ?
C36 H36 0.9500 . ?
C37 O2 1.254(9) . ?
C37 C38 1.506(11) . ?
C38 C39 1.441(11) . ?
C38 S2 1.675(9) . ?
C39 C40 1.431(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.341(14) . ?
C40 H40 0.9500 . ?
C41 S2 1.680(10) . ?
C41 H41 0.9500 . ?
C42 F6 1.296(10) . ?
C42 F5 1.312(11) . ?
C42 F4 1.328(11) . ?
C42 C43 1.544(12) . ?
C43 O3 1.248(9) . ?
C43 C44 1.378(11) . ?
C44 C45 1.391(11) . ?
C44 H44 0.9500 . ?
C45 O4 1.284(9) . ?
C45 C46 1.446(11) . ?
C46 C47 1.486(11) . ?
C46 S3 1.693(8) . ?
C47 C48 1.402(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.371(13) . ?
C48 H48 0.9500 . ?
C49 S3 1.645(10) . ?
C49 H49 0.9500 . ?
C50 F8 1.301(10) . ?
C50 F7 1.330(10) . ?
C50 F9 1.354(9) . ?
C50 C51 1.528(11) . ?
C51 O6 1.275(9) . ?
C51 C52 1.365(11) . ?
C52 C53 1.420(11) . ?
C52 H52 0.9500 . ?
C53 O5 1.267(8) . ?
C53 C54 1.454(11) . ?
C54 C55 1.402(10) . ?
C54 S4 1.719(8) . ?
C55 C56 1.378(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(13) . ?
C56 H56 0.9500 . ?
C57 S4 1.684(10) . ?
C57 H57 0.9500 . ?
C58 O8 1.399(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O9 1.420(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Dy1 O2 2.302(5) . ?
Dy1 O6 2.319(5) . ?
Dy1 O1 2.321(5) . ?
Dy1 O4 2.328(6) . ?
Dy1 O3 2.335(5) . ?
Dy1 O5 2.337(5) . ?
Dy1 N4 2.555(6) . ?
Dy1 N3 2.571(6) . ?
N1 H1A 0.8800 . ?
O8 H8 0.8400 . ?
O9 H9 0.8400 . ?
O7 H7B 0.92(2) . ?
O7 H7A 0.92(2) . ?

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
C2 C1 C6 120.7(11) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 119.2(12) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.9(11) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 123.0(11) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C10 C5 C4 121.5(10) . . ?
C10 C5 C6 119.0(9) . . ?
C4 C5 C6 119.5(10) . . ?
C7 C6 C5 120.6(9) . . ?
C7 C6 C1 122.9(9) . . ?
C5 C6 C1 116.5(9) . . ?
C6 C7 C8 119.2(8) . . ?
C6 C7 C15 120.8(8) . . ?
C8 C7 C15 119.9(8) . . ?
C7 C8 C14 124.0(8) . . ?
C7 C8 C9 120.6(9) . . ?
C14 C8 C9 115.4(9) . . ?
C11 C9 C10 120.4(10) . . ?
C11 C9 C8 121.6(11) . . ?
C10 C9 C8 118.1(9) . . ?
C5 C10 C9 122.3(9) . . ?
C5 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C9 120.8(11) . . ?
C12 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
C11 C12 C13 121.5(12) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 117.7(12) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C8 123.0(10) . . ?
C13 C14 H14 118.5 . . ?
C8 C14 H14 118.5 . . ?
C20 C15 C16 117.7(8) . . ?
C20 C15 C7 120.1(7) . . ?
C16 C15 C7 122.1(8) . . ?
C17 C16 C15 120.9(9) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.1(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 C21 123.0(8) . . ?
C19 C18 C21 117.2(9) . . ?
C20 C19 C18 120.5(9) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.9(8) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
N2 C21 N1 112.8(8) . . ?
N2 C21 C18 123.2(9) . . ?
N1 C21 C18 123.8(11) . . ?
C23 C22 N2 111.6(8) . . ?
C23 C22 C30 122.2(7) . . ?
N2 C22 C30 126.1(9) . . ?
C22 C23 N1 106.8(7) . . ?
C22 C23 C24 124.1(8) . . ?
N1 C23 C24 129.1(9) . . ?
C25 C24 C28 119.1(7) . . ?
C25 C24 C23 126.6(8) . . ?
C28 C24 C23 114.3(8) . . ?
C26 C25 C24 118.9(8) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 118.7(9) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N3 C27 C26 125.2(8) . . ?
N3 C27 H27 117.4 . . ?
C26 C27 H27 117.4 . . ?
N3 C28 C24 120.3(8) . . ?
N3 C28 C29 118.0(7) . . ?
C24 C28 C29 121.6(7) . . ?
N4 C29 C30 121.8(8) . . ?
N4 C29 C28 117.7(7) . . ?
C30 C29 C28 120.5(8) . . ?
C31 C30 C29 117.0(9) . . ?
C31 C30 C22 125.9(8) . . ?
C29 C30 C22 117.2(9) . . ?
C32 C31 C30 120.8(8) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 118.9(9) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
N4 C33 C32 123.2(9) . . ?
N4 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
F3 C34 F1 108.5(8) . . ?
F3 C34 F2 106.7(8) . . ?
F1 C34 F2 106.0(7) . . ?
F3 C34 C35 112.4(7) . . ?
F1 C34 C35 112.9(7) . . ?
F2 C34 C35 109.9(8) . . ?
O1 C35 C36 129.0(8) . . ?
O1 C35 C34 111.1(7) . . ?
C36 C35 C34 119.8(8) . . ?
C35 C36 C37 122.8(8) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
O2 C37 C36 123.3(8) . . ?
O2 C37 C38 113.4(7) . . ?
C36 C37 C38 123.3(8) . . ?
C39 C38 C37 126.6(8) . . ?
C39 C38 S2 114.0(6) . . ?
C37 C38 S2 119.4(6) . . ?
C40 C39 C38 106.4(8) . . ?
C40 C39 H39 126.8 . . ?
C38 C39 H39 126.8 . . ?
C41 C40 C39 114.7(9) . . ?
C41 C40 H40 122.7 . . ?
C39 C40 H40 122.7 . . ?
C40 C41 S2 113.4(8) . . ?
C40 C41 H41 123.3 . . ?
S2 C41 H41 123.3 . . ?
F6 C42 F5 106.3(8) . . ?
F6 C42 F4 110.3(10) . . ?
F5 C42 F4 105.5(8) . . ?
F6 C42 C43 113.9(8) . . ?
F5 C42 C43 110.5(8) . . ?
F4 C42 C43 109.9(8) . . ?
O3 C43 C44 128.2(7) . . ?
O3 C43 C42 113.2(7) . . ?
C44 C43 C42 118.6(7) . . ?
C43 C44 C45 123.5(7) . . ?
C43 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
O4 C45 C44 122.1(8) . . ?
O4 C45 C46 115.3(7) . . ?
C44 C45 C46 122.5(8) . . ?
C45 C46 C47 127.7(7) . . ?
C45 C46 S3 119.9(6) . . ?
C47 C46 S3 112.3(6) . . ?
C48 C47 C46 106.1(7) . . ?
C48 C47 H47 126.9 . . ?
C46 C47 H47 126.9 . . ?
C49 C48 C47 115.4(8) . . ?
C49 C48 H48 122.3 . . ?
C47 C48 H48 122.3 . . ?
C48 C49 S3 113.7(7) . . ?
C48 C49 H49 123.2 . . ?
S3 C49 H49 123.2 . . ?
F8 C50 F7 107.6(8) . . ?
F8 C50 F9 106.5(7) . . ?
F7 C50 F9 107.2(8) . . ?
F8 C50 C51 112.2(8) . . ?
F7 C50 C51 110.5(7) . . ?
F9 C50 C51 112.6(8) . . ?
O6 C51 C52 128.4(7) . . ?
O6 C51 C50 111.4(7) . . ?
C52 C51 C50 120.2(7) . . ?
C51 C52 C53 123.2(7) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
O5 C53 C52 123.3(7) . . ?
O5 C53 C54 117.1(7) . . ?
C52 C53 C54 119.6(7) . . ?
C55 C54 C53 130.0(8) . . ?
C55 C54 S4 110.5(6) . . ?
C53 C54 S4 119.4(6) . . ?
C56 C55 C54 112.5(8) . . ?
C56 C55 H55 123.8 . . ?
C54 C55 H55 123.8 . . ?
C57 C56 C55 112.5(9) . . ?
C57 C56 H56 123.7 . . ?
C55 C56 H56 123.7 . . ?
C56 C57 S4 112.7(8) . . ?
C56 C57 H57 123.7 . . ?
S4 C57 H57 123.7 . . ?
O8 C58 H58A 109.5 . . ?
O8 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O8 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O9 C59 H59A 109.5 . . ?
O9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O2 Dy1 O6 114.3(2) . . ?
O2 Dy1 O1 72.3(2) . . ?
O6 Dy1 O1 79.28(19) . . ?
O2 Dy1 O4 148.43(19) . . ?
O6 Dy1 O4 73.4(2) . . ?
O1 Dy1 O4 79.8(2) . . ?
O2 Dy1 O3 136.85(19) . . ?
O6 Dy1 O3 84.69(19) . . ?
O1 Dy1 O3 150.85(19) . . ?
O4 Dy1 O3 72.34(18) . . ?
O2 Dy1 O5 73.28(18) . . ?
O6 Dy1 O5 73.36(18) . . ?
O1 Dy1 O5 121.0(2) . . ?
O4 Dy1 O5 135.80(17) . . ?
O3 Dy1 O5 76.33(18) . . ?
O2 Dy1 N4 87.9(2) . . ?
O6 Dy1 N4 140.6(2) . . ?
O1 Dy1 N4 77.3(2) . . ?
O4 Dy1 N4 71.6(2) . . ?
O3 Dy1 N4 101.23(19) . . ?
O5 Dy1 N4 146.0(2) . . ?
O2 Dy1 N3 68.79(19) . . ?
O6 Dy1 N3 153.03(19) . . ?
O1 Dy1 N3 124.82(19) . . ?
O4 Dy1 N3 119.0(2) . . ?
O3 Dy1 N3 77.66(19) . . ?
O5 Dy1 N3 82.69(19) . . ?
N4 Dy1 N3 64.0(2) . . ?
C21 N1 C23 104.8(8) . . ?
C21 N1 H1A 127.6 . . ?
C23 N1 H1A 127.6 . . ?
C21 N2 C22 104.0(8) . . ?
C27 N3 C28 117.6(7) . . ?
C27 N3 Dy1 122.0(5) . . ?
C28 N3 Dy1 118.9(6) . . ?
C33 N4 C29 118.1(7) . . ?
C33 N4 Dy1 121.9(6) . . ?
C29 N4 Dy1 119.9(5) . . ?
C35 O1 Dy1 131.7(5) . . ?
C37 O2 Dy1 137.6(5) . . ?
C43 O3 Dy1 129.7(5) . . ?
C45 O4 Dy1 135.2(5) . . ?
C53 O5 Dy1 132.2(5) . . ?
C51 O6 Dy1 129.5(5) . . ?
C58 O8 H8 109.5 . . ?
C59 O9 H9 109.5 . . ?
C38 S2 C41 91.5(5) . . ?
C49 S3 C46 92.4(5) . . ?
C57 S4 C54 91.8(4) . . ?
H7B O7 H7A 124(10) . . ?

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
C6 C1 C2 C3 -1.5(16) . . . . ?
C1 C2 C3 C4 -0.7(17) . . . . ?
C2 C3 C4 C5 0.3(17) . . . . ?
C3 C4 C5 C10 -175.5(10) . . . . ?
C3 C4 C5 C6 2.1(15) . . . . ?
C10 C5 C6 C7 -3.3(12) . . . . ?
C4 C5 C6 C7 179.0(8) . . . . ?
C10 C5 C6 C1 173.7(8) . . . . ?
C4 C5 C6 C1 -4.0(12) . . . . ?
C2 C1 C6 C7 -179.3(9) . . . . ?
C2 C1 C6 C5 3.7(13) . . . . ?
C5 C6 C7 C8 2.8(12) . . . . ?
C1 C6 C7 C8 -174.1(8) . . . . ?
C5 C6 C7 C15 -179.1(7) . . . . ?
C1 C6 C7 C15 4.0(13) . . . . ?
C6 C7 C8 C14 -179.8(8) . . . . ?
C15 C7 C8 C14 2.1(13) . . . . ?
C6 C7 C8 C9 2.1(12) . . . . ?
C15 C7 C8 C9 -176.1(8) . . . . ?
C7 C8 C9 C11 174.4(9) . . . . ?
C14 C8 C9 C11 -3.9(13) . . . . ?
C7 C8 C9 C10 -6.4(13) . . . . ?
C14 C8 C9 C10 175.4(8) . . . . ?
C4 C5 C10 C9 176.5(9) . . . . ?
C6 C5 C10 C9 -1.1(13) . . . . ?
C11 C9 C10 C5 -174.9(9) . . . . ?
C8 C9 C10 C5 5.9(13) . . . . ?
C10 C9 C11 C12 -176.7(10) . . . . ?
C8 C9 C11 C12 2.5(15) . . . . ?
C9 C11 C12 C13 0.1(17) . . . . ?
C11 C12 C13 C14 -1.2(17) . . . . ?
C12 C13 C14 C8 -0.5(16) . . . . ?
C7 C8 C14 C13 -175.4(9) . . . . ?
C9 C8 C14 C13 2.8(14) . . . . ?
C6 C7 C15 C20 -121.1(10) . . . . ?
C8 C7 C15 C20 57.0(12) . . . . ?
C6 C7 C15 C16 63.4(12) . . . . ?
C8 C7 C15 C16 -118.5(10) . . . . ?
C20 C15 C16 C17 1.3(15) . . . . ?
C7 C15 C16 C17 176.9(9) . . . . ?
C15 C16 C17 C18 -2.5(16) . . . . ?
C16 C17 C18 C19 4.3(16) . . . . ?
C16 C17 C18 C21 -172.0(10) . . . . ?
C17 C18 C19 C20 -5.2(17) . . . . ?
C21 C18 C19 C20 171.3(10) . . . . ?
C18 C19 C20 C15 4.1(17) . . . . ?
C16 C15 C20 C19 -2.2(15) . . . . ?
C7 C15 C20 C19 -177.9(10) . . . . ?
C17 C18 C21 N2 125.9(11) . . . . ?
C19 C18 C21 N2 -50.4(14) . . . . ?
C17 C18 C21 N1 -49.2(15) . . . . ?
C19 C18 C21 N1 134.4(10) . . . . ?
N2 C22 C23 N1 1.1(10) . . . . ?
C30 C22 C23 N1 -176.2(7) . . . . ?
N2 C22 C23 C24 -179.0(7) . . . . ?
C30 C22 C23 C24 3.7(13) . . . . ?
C22 C23 C24 C25 177.0(8) . . . . ?
N1 C23 C24 C25 -3.2(15) . . . . ?
C22 C23 C24 C28 -2.3(12) . . . . ?
N1 C23 C24 C28 177.5(8) . . . . ?
C28 C24 C25 C26 -0.4(13) . . . . ?
C23 C24 C25 C26 -179.7(8) . . . . ?
C24 C25 C26 C27 -2.6(13) . . . . ?
C25 C26 C27 N3 2.8(14) . . . . ?
C25 C24 C28 N3 3.5(12) . . . . ?
C23 C24 C28 N3 -177.1(7) . . . . ?
C25 C24 C28 C29 -178.1(8) . . . . ?
C23 C24 C28 C29 1.3(11) . . . . ?
N3 C28 C29 N4 -2.7(11) . . . . ?
C24 C28 C29 N4 178.9(7) . . . . ?
N3 C28 C29 C30 176.8(7) . . . . ?
C24 C28 C29 C30 -1.6(12) . . . . ?
N4 C29 C30 C31 3.2(11) . . . . ?
C28 C29 C30 C31 -176.3(7) . . . . ?
N4 C29 C30 C22 -177.9(7) . . . . ?
C28 C29 C30 C22 2.7(11) . . . . ?
C23 C22 C30 C31 175.2(8) . . . . ?
N2 C22 C30 C31 -1.8(13) . . . . ?
C23 C22 C30 C29 -3.7(12) . . . . ?
N2 C22 C30 C29 179.4(7) . . . . ?
C29 C30 C31 C32 -0.1(13) . . . . ?
C22 C30 C31 C32 -179.0(8) . . . . ?
C30 C31 C32 C33 -2.0(14) . . . . ?
C31 C32 C33 N4 1.4(14) . . . . ?
F3 C34 C35 O1 -62.8(10) . . . . ?
F1 C34 C35 O1 174.0(7) . . . . ?
F2 C34 C35 O1 55.8(9) . . . . ?
F3 C34 C35 C36 113.1(9) . . . . ?
F1 C34 C35 C36 -10.1(12) . . . . ?
F2 C34 C35 C36 -128.2(8) . . . . ?
O1 C35 C36 C37 -1.9(14) . . . . ?
C34 C35 C36 C37 -177.1(8) . . . . ?
C35 C36 C37 O2 2.2(13) . . . . ?
C35 C36 C37 C38 -180.0(8) . . . . ?
O2 C37 C38 C39 171.3(7) . . . . ?
C36 C37 C38 C39 -6.7(12) . . . . ?
O2 C37 C38 S2 -7.8(9) . . . . ?
C36 C37 C38 S2 174.2(6) . . . . ?
C37 C38 C39 C40 -177.9(7) . . . . ?
S2 C38 C39 C40 1.2(9) . . . . ?
C38 C39 C40 C41 -1.2(11) . . . . ?
C39 C40 C41 S2 0.7(12) . . . . ?
F6 C42 C43 O3 -166.3(9) . . . . ?
F5 C42 C43 O3 -46.8(11) . . . . ?
F4 C42 C43 O3 69.3(10) . . . . ?
F6 C42 C43 C44 15.0(14) . . . . ?
F5 C42 C43 C44 134.5(8) . . . . ?
F4 C42 C43 C44 -109.4(9) . . . . ?
O3 C43 C44 C45 -0.9(14) . . . . ?
C42 C43 C44 C45 177.5(8) . . . . ?
C43 C44 C45 O4 8.3(13) . . . . ?
C43 C44 C45 C46 -168.6(8) . . . . ?
O4 C45 C46 C47 -171.1(7) . . . . ?
C44 C45 C46 C47 6.1(13) . . . . ?
O4 C45 C46 S3 4.2(10) . . . . ?
C44 C45 C46 S3 -178.6(6) . . . . ?
C45 C46 C47 C48 178.7(8) . . . . ?
S3 C46 C47 C48 3.0(8) . . . . ?
C46 C47 C48 C49 -1.9(11) . . . . ?
C47 C48 C49 S3 -0.1(12) . . . . ?
F8 C50 C51 O6 59.7(10) . . . . ?
F7 C50 C51 O6 -60.3(10) . . . . ?
F9 C50 C51 O6 179.9(8) . . . . ?
F8 C50 C51 C52 -119.6(9) . . . . ?
F7 C50 C51 C52 120.4(9) . . . . ?
F9 C50 C51 C52 0.6(12) . . . . ?
O6 C51 C52 C53 -3.9(14) . . . . ?
C50 C51 C52 C53 175.2(8) . . . . ?
C51 C52 C53 O5 3.0(13) . . . . ?
C51 C52 C53 C54 -175.2(8) . . . . ?
O5 C53 C54 C55 166.0(8) . . . . ?
C52 C53 C54 C55 -15.6(14) . . . . ?
O5 C53 C54 S4 -11.8(10) . . . . ?
C52 C53 C54 S4 166.6(6) . . . . ?
C53 C54 C55 C56 -175.9(9) . . . . ?
S4 C54 C55 C56 2.1(10) . . . . ?
C54 C55 C56 C57 -1.6(13) . . . . ?
C55 C56 C57 S4 0.4(12) . . . . ?
N2 C21 N1 C23 -0.2(10) . . . . ?
C18 C21 N1 C23 175.4(8) . . . . ?
C22 C23 N1 C21 -0.6(9) . . . . ?
C24 C23 N1 C21 179.6(8) . . . . ?
N1 C21 N2 C22 0.9(10) . . . . ?
C18 C21 N2 C22 -174.8(8) . . . . ?
C23 C22 N2 C21 -1.2(10) . . . . ?
C30 C22 N2 C21 176.0(8) . . . . ?
C26 C27 N3 C28 0.3(13) . . . . ?
C26 C27 N3 Dy1 166.4(7) . . . . ?
C24 C28 N3 C27 -3.5(11) . . . . ?
C29 C28 N3 C27 178.1(7) . . . . ?
C24 C28 N3 Dy1 -170.0(6) . . . . ?
C29 C28 N3 Dy1 11.6(9) . . . . ?
O2 Dy1 N3 C27 -78.2(6) . . . . ?
O6 Dy1 N3 C27 23.9(9) . . . . ?
O1 Dy1 N3 C27 -126.3(6) . . . . ?
O4 Dy1 N3 C27 135.7(6) . . . . ?
O3 Dy1 N3 C27 74.2(6) . . . . ?
O5 Dy1 N3 C27 -3.3(6) . . . . ?
N4 Dy1 N3 C27 -176.6(7) . . . . ?
O2 Dy1 N3 C28 87.7(6) . . . . ?
O6 Dy1 N3 C28 -170.2(5) . . . . ?
O1 Dy1 N3 C28 39.6(6) . . . . ?
O4 Dy1 N3 C28 -58.4(6) . . . . ?
O3 Dy1 N3 C28 -119.9(6) . . . . ?
O5 Dy1 N3 C28 162.6(6) . . . . ?
N4 Dy1 N3 C28 -10.7(5) . . . . ?
C32 C33 N4 C29 1.5(12) . . . . ?
C32 C33 N4 Dy1 -175.1(6) . . . . ?
C30 C29 N4 C33 -3.8(11) . . . . ?
C28 C29 N4 C33 175.6(7) . . . . ?
C30 C29 N4 Dy1 172.9(5) . . . . ?
C28 C29 N4 Dy1 -7.7(9) . . . . ?
O2 Dy1 N4 C33 118.6(6) . . . . ?
O6 Dy1 N4 C33 -8.5(8) . . . . ?
O1 Dy1 N4 C33 46.3(6) . . . . ?
O4 Dy1 N4 C33 -37.0(6) . . . . ?
O3 Dy1 N4 C33 -103.9(6) . . . . ?
O5 Dy1 N4 C33 173.9(6) . . . . ?
N3 Dy1 N4 C33 -174.0(7) . . . . ?
O2 Dy1 N4 C29 -58.0(6) . . . . ?
O6 Dy1 N4 C29 174.9(5) . . . . ?
O1 Dy1 N4 C29 -130.3(6) . . . . ?
O4 Dy1 N4 C29 146.4(6) . . . . ?
O3 Dy1 N4 C29 79.5(6) . . . . ?
O5 Dy1 N4 C29 -2.6(7) . . . . ?
N3 Dy1 N4 C29 9.4(5) . . . . ?
C36 C35 O1 Dy1 14.8(13) . . . . ?
C34 C35 O1 Dy1 -169.7(5) . . . . ?
O2 Dy1 O1 C35 -17.2(6) . . . . ?
O6 Dy1 O1 C35 -137.2(7) . . . . ?
O4 Dy1 O1 C35 148.0(7) . . . . ?
O3 Dy1 O1 C35 165.0(6) . . . . ?
O5 Dy1 O1 C35 -74.2(7) . . . . ?
N4 Dy1 O1 C35 74.7(7) . . . . ?
N3 Dy1 O1 C35 29.6(8) . . . . ?
C36 C37 O2 Dy1 -17.2(13) . . . . ?
C38 C37 O2 Dy1 164.8(5) . . . . ?
O6 Dy1 O2 C37 88.8(8) . . . . ?
O1 Dy1 O2 C37 19.8(7) . . . . ?
O4 Dy1 O2 C37 -9.0(10) . . . . ?
O3 Dy1 O2 C37 -161.8(7) . . . . ?
O5 Dy1 O2 C37 151.2(8) . . . . ?
N4 Dy1 O2 C37 -57.5(8) . . . . ?
N3 Dy1 O2 C37 -120.3(8) . . . . ?
C44 C43 O3 Dy1 -27.2(12) . . . . ?
C42 C43 O3 Dy1 154.2(6) . . . . ?
O2 Dy1 O3 C43 -163.8(6) . . . . ?
O6 Dy1 O3 C43 -43.5(6) . . . . ?
O1 Dy1 O3 C43 13.2(8) . . . . ?
O4 Dy1 O3 C43 30.8(6) . . . . ?
O5 Dy1 O3 C43 -117.6(7) . . . . ?
N4 Dy1 O3 C43 97.2(7) . . . . ?
N3 Dy1 O3 C43 157.1(7) . . . . ?
C44 C45 O4 Dy1 13.9(12) . . . . ?
C46 C45 O4 Dy1 -168.9(5) . . . . ?
O2 Dy1 O4 C45 173.4(6) . . . . ?
O6 Dy1 O4 C45 63.9(7) . . . . ?
O1 Dy1 O4 C45 145.6(8) . . . . ?
O3 Dy1 O4 C45 -25.8(7) . . . . ?
O5 Dy1 O4 C45 21.2(9) . . . . ?
N4 Dy1 O4 C45 -134.5(8) . . . . ?
N3 Dy1 O4 C45 -90.1(8) . . . . ?
C52 C53 O5 Dy1 24.0(11) . . . . ?
C54 C53 O5 Dy1 -157.7(5) . . . . ?
O2 Dy1 O5 C53 -154.5(7) . . . . ?
O6 Dy1 O5 C53 -32.0(7) . . . . ?
O1 Dy1 O5 C53 -98.0(7) . . . . ?
O4 Dy1 O5 C53 10.8(8) . . . . ?
O3 Dy1 O5 C53 56.5(7) . . . . ?
N4 Dy1 O5 C53 146.4(6) . . . . ?
N3 Dy1 O5 C53 135.5(7) . . . . ?
C52 C51 O6 Dy1 -21.6(13) . . . . ?
C50 C51 O6 Dy1 159.2(6) . . . . ?
O2 Dy1 O6 C51 91.9(7) . . . . ?
O1 Dy1 O6 C51 156.8(7) . . . . ?
O4 Dy1 O6 C51 -120.8(7) . . . . ?
O3 Dy1 O6 C51 -47.7(7) . . . . ?
O5 Dy1 O6 C51 29.6(7) . . . . ?
N4 Dy1 O6 C51 -148.9(6) . . . . ?
N3 Dy1 O6 C51 1.3(10) . . . . ?
C39 C38 S2 C41 -0.7(7) . . . . ?
C37 C38 S2 C41 178.4(7) . . . . ?
C40 C41 S2 C38 0.0(8) . . . . ?
C48 C49 S3 C46 1.7(8) . . . . ?
C45 C46 S3 C49 -178.8(7) . . . . ?
C47 C46 S3 C49 -2.8(7) . . . . ?
C56 C57 S4 C54 0.7(9) . . . . ?
C55 C54 S4 C57 -1.6(7) . . . . ?
C53 C54 S4 C57 176.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1994050'
loop_
_audit_author_name
_audit_author_address
'Ming Kong' 'Nanjing University'
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H28 Dy F9 N4 O6 S3'
_chemical_formula_weight         1210.44

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'
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'
F F 0.0171 0.0103 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1831(12)
_cell_length_b                   22.233(3)
_cell_length_c                   21.689(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.119(5)
_cell_angle_gamma                90.00
_cell_volume                     4818.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      53.83

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2396
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_T_max  0.7184
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32742
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8430
_reflns_number_gt                7237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0673P)²+31.7666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8430
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.6216(9) 0.6108(4) 0.4467(5) 0.063(3) Uani 1 1 d . . .
H1 H 1.7004 0.6347 0.4544 0.076 Uiso 1 1 calc R . .
C2 C 1.5406(9) 0.6107(4) 0.4888(5) 0.057(2) Uani 1 1 d . . .
H2 H 1.5654 0.6324 0.5270 0.068 Uiso 1 1 calc R . .
C3 C 1.4222(8) 0.5795(4) 0.4768(4) 0.0425(18) Uani 1 1 d . . .
H3 H 1.3640 0.5805 0.5062 0.051 Uiso 1 1 calc R . .
C4 C 1.3869(7) 0.5458(3) 0.4210(3) 0.0324(15) Uani 1 1 d . . .
C5 C 1.4752(8) 0.5444(4) 0.3798(4) 0.0448(19) Uani 1 1 d . . .
H5 H 1.4546 0.5208 0.3427 0.054 Uiso 1 1 calc R . .
C6 C 1.5924(9) 0.5767(4) 0.3923(5) 0.055(2) Uani 1 1 d . . .
H6 H 1.6527 0.5758 0.3639 0.066 Uiso 1 1 calc R . .
C7 C 1.2584(7) 0.5127(3) 0.4058(3) 0.0289(14) Uani 1 1 d . . .
C8 C 1.1317(7) 0.5379(3) 0.4104(3) 0.0300(15) Uani 1 1 d . . .
C9 C 1.1123(7) 0.6005(3) 0.4296(3) 0.0323(15) Uani 1 1 d . . .
C10 C 1.1814(8) 0.6491(3) 0.4101(4) 0.0402(18) Uani 1 1 d . . .
H10 H 1.2403 0.6426 0.3817 0.048 Uiso 1 1 calc R . .
C11 C 1.1647(9) 0.7064(3) 0.4318(4) 0.048(2) Uani 1 1 d . . .
H11 H 1.2133 0.7389 0.4189 0.058 Uiso 1 1 calc R . .
C12 C 1.0772(9) 0.7166(3) 0.4726(4) 0.048(2) Uani 1 1 d . . .
H12 H 1.0675 0.7560 0.4883 0.058 Uiso 1 1 calc R . .
C13 C 1.0051(8) 0.6698(4) 0.4902(4) 0.0427(18) Uani 1 1 d . . .
H13 H 0.9439 0.6770 0.5174 0.051 Uiso 1 1 calc R . .
C14 C 1.0207(8) 0.6117(3) 0.4687(3) 0.0369(16) Uani 1 1 d . . .
H14 H 0.9692 0.5796 0.4806 0.044 Uiso 1 1 calc R . .
C15 C 1.1563(7) 0.4232(3) 0.3751(3) 0.0301(15) Uani 1 1 d . . .
C16 C 1.0325(7) 0.4470(3) 0.3814(3) 0.0291(14) Uani 1 1 d . . .
C17 C 1.1661(7) 0.3605(3) 0.3581(3) 0.0291(14) Uani 1 1 d . . .
C18 C 1.2896(7) 0.3337(3) 0.3541(3) 0.0357(16) Uani 1 1 d . . .
H18 H 1.3685 0.3575 0.3589 0.043 Uiso 1 1 calc R . .
C19 C 1.2952(7) 0.2732(3) 0.3434(4) 0.0376(17) Uani 1 1 d . . .
H19 H 1.3779 0.2543 0.3411 0.045 Uiso 1 1 calc R . .
C20 C 1.1783(7) 0.2400(3) 0.3359(4) 0.0365(16) Uani 1 1 d . . .
H20 H 1.1833 0.1980 0.3286 0.044 Uiso 1 1 calc R . .
C21 C 1.0532(6) 0.3234(3) 0.3494(3) 0.0269(14) Uani 1 1 d . . .
C22 C 0.9227(6) 0.3492(3) 0.3532(3) 0.0267(14) Uani 1 1 d . . .
C23 C 0.9127(7) 0.4096(3) 0.3697(3) 0.0289(14) Uani 1 1 d . . .
C24 C 0.7875(7) 0.4315(3) 0.3744(3) 0.0323(15) Uani 1 1 d . . .
H24 H 0.7772 0.4724 0.3854 0.039 Uiso 1 1 calc R . .
C25 C 0.6782(8) 0.3938(3) 0.3630(4) 0.0382(17) Uani 1 1 d . . .
H25 H 0.5915 0.4082 0.3655 0.046 Uiso 1 1 calc R . .
C26 C 0.6977(7) 0.3342(3) 0.3478(3) 0.0331(15) Uani 1 1 d . . .
H26 H 0.6223 0.3081 0.3408 0.040 Uiso 1 1 calc R . .
C27 C 0.2140(8) 0.2348(5) 0.1483(5) 0.059(2) Uani 1 1 d . . .
H27 H 0.1272 0.2196 0.1493 0.071 Uiso 1 1 calc R . .
C28 C 0.2370(9) 0.2756(5) 0.1057(5) 0.057(2) Uani 1 1 d . . .
H28 H 0.1670 0.2919 0.0749 0.069 Uiso 1 1 calc R . .
C29 C 0.3776(7) 0.2932(3) 0.1101(4) 0.0385(17) Uani 1 1 d . . .
H29 H 0.4135 0.3198 0.0833 0.046 Uiso 1 1 calc R . .
C30 C 0.4516(7) 0.2597(3) 0.1661(4) 0.0362(16) Uani 1 1 d . . .
C31 C 0.5916(7) 0.2629(3) 0.1936(3) 0.0318(15) Uani 1 1 d . . .
C32 C 0.6725(7) 0.3082(3) 0.1710(4) 0.0357(16) Uani 1 1 d . . .
H32 H 0.6298 0.3382 0.1430 0.043 Uiso 1 1 calc R . .
C33 C 0.8072(7) 0.3090(3) 0.1885(3) 0.0325(15) Uani 1 1 d . . .
C34 C 0.8863(8) 0.3596(3) 0.1644(4) 0.0401(18) Uani 1 1 d . . .
C35 C 1.2764(10) 0.0562(5) 0.5142(5) 0.076(3) Uani 1 1 d . . .
H35 H 1.3674 0.0438 0.5218 0.091 Uiso 1 1 calc R . .
C36 C 1.1916(10) 0.0428(4) 0.5510(4) 0.058(2) Uani 1 1 d . . .
H36 H 1.2161 0.0191 0.5879 0.070 Uiso 1 1 calc R . .
C37 C 1.0652(8) 0.0656(3) 0.5318(3) 0.0376(17) Uani 1 1 d . . .
H37 H 0.9943 0.0609 0.5542 0.045 Uiso 1 1 calc R . .
C38 C 1.0543(7) 0.0972(3) 0.4744(3) 0.0358(16) Uani 1 1 d . . .
C39 C 0.9401(7) 0.1287(3) 0.4353(3) 0.0296(14) Uani 1 1 d . . .
C40 C 0.8137(8) 0.1290(3) 0.4526(4) 0.0395(17) Uani 1 1 d . . .
H40 H 0.7998 0.1043 0.4866 0.047 Uiso 1 1 calc R . .
C41 C 0.7114(8) 0.1634(3) 0.4224(4) 0.0390(17) Uani 1 1 d . . .
C42 C 0.5791(9) 0.1629(4) 0.4468(5) 0.056(2) Uani 1 1 d . . .
C43 C 0.4916(9) -0.0437(4) 0.2933(5) 0.057(2) Uani 1 1 d . . .
H43 H 0.4065 -0.0566 0.3000 0.069 Uiso 1 1 calc R . .
C44 C 0.5863(10) -0.0822(4) 0.2804(4) 0.053(2) Uani 1 1 d . . .
H44 H 0.5712 -0.1243 0.2763 0.064 Uiso 1 1 calc R . .
C45 C 0.7108(6) -0.0553(3) 0.2732(3) 0.0220(13) Uani 1 1 d . . .
H45 H 0.7885 -0.0751 0.2653 0.026 Uiso 1 1 calc R . .
C46 C 0.6914(7) 0.0107(3) 0.2811(3) 0.0309(15) Uani 1 1 d . . .
C47 C 0.7843(7) 0.0595(3) 0.2767(3) 0.0314(15) Uani 1 1 d . . .
C48 C 0.9159(7) 0.0466(3) 0.2662(4) 0.0338(16) Uani 1 1 d . . .
H48 H 0.9435 0.0059 0.2653 0.041 Uiso 1 1 calc R . .
C49 C 1.0028(7) 0.0909(3) 0.2573(3) 0.0306(15) Uani 1 1 d . . .
C50 C 1.1414(8) 0.0723(4) 0.2467(4) 0.0412(18) Uani 1 1 d . . .
Dy1 Dy 0.84225(3) 0.206015(14) 0.301364(16) 0.03011(13) Uani 1 1 d . . .
F1 F 0.8093(5) 0.4003(3) 0.1295(3) 0.082(2) Uani 1 1 d . . .
F2 F 0.9673(7) 0.3401(3) 0.1299(4) 0.088(2) Uani 1 1 d . . .
F3 F 0.9568(7) 0.3896(3) 0.2101(3) 0.091(2) Uani 1 1 d . . .
F4 F 0.5485(7) 0.2181(3) 0.4641(4) 0.091(2) Uani 1 1 d . . .
F5 F 0.4782(6) 0.1472(3) 0.4047(3) 0.0832(19) Uani 1 1 d . . .
F6 F 0.5813(7) 0.1289(4) 0.4966(4) 0.122(3) Uani 1 1 d . . .
F7 F 1.1636(5) 0.0941(3) 0.1921(2) 0.0598(14) Uani 1 1 d . . .
F8 F 1.1600(5) 0.0130(2) 0.2449(3) 0.0573(13) Uani 1 1 d . . .
F9 F 1.2375(4) 0.0948(3) 0.2910(3) 0.0617(14) Uani 1 1 d . . .
N1 N 1.0217(6) 0.5042(2) 0.3993(3) 0.0313(13) Uani 1 1 d . . .
N2 N 1.2677(6) 0.4563(3) 0.3870(3) 0.0307(12) Uani 1 1 d . . .
N3 N 0.8159(6) 0.3116(2) 0.3424(3) 0.0297(12) Uani 1 1 d . . .
N4 N 1.0587(6) 0.2635(3) 0.3383(3) 0.0315(13) Uani 1 1 d . . .
O1 O 0.6387(5) 0.2276(2) 0.2370(2) 0.0360(11) Uani 1 1 d . . .
O2 O 0.8835(5) 0.2722(2) 0.2230(2) 0.0337(11) Uani 1 1 d . . .
O3 O 0.9649(5) 0.1559(2) 0.3878(2) 0.0353(11) Uani 1 1 d . . .
O4 O 0.7062(5) 0.1978(2) 0.3759(2) 0.0336(11) Uani 1 1 d . . .
O5 O 0.9879(5) 0.1472(2) 0.2576(2) 0.0331(11) Uani 1 1 d . . .
O6 O 0.7423(5) 0.1123(2) 0.2813(2) 0.0331(11) Uani 1 1 d . . .
S1 S 0.3511(2) 0.21316(11) 0.19939(12) 0.0535(6) Uani 1 1 d . . .
S2 S 1.2041(2) 0.09864(15) 0.45131(14) 0.0747(9) Uani 1 1 d . . .
S3 S 0.5387(2) 0.02808(10) 0.29647(12) 0.0517(5) Uani 1 1 d . . .


_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
C1 C2 1.343(14) . ?
C1 C6 1.385(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(10) . ?
C4 C7 1.482(9) . ?
C5 C6 1.376(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N2 1.328(9) . ?
C7 C8 1.428(10) . ?
C8 N1 1.330(9) . ?
C8 C9 1.477(10) . ?
C9 C10 1.398(10) . ?
C9 C14 1.399(10) . ?
C10 C11 1.379(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N2 1.334(9) . ?
C15 C16 1.398(9) . ?
C15 C17 1.450(9) . ?
C16 N1 1.340(9) . ?
C16 C23 1.458(9) . ?
C17 C21 1.398(9) . ?
C17 C18 1.410(10) . ?
C18 C19 1.368(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(10) . ?
C19 H19 0.9500 . ?
C20 N4 1.335(9) . ?
C20 H20 0.9500 . ?
C21 N4 1.355(9) . ?
C21 C22 1.464(9) . ?
C22 N3 1.355(8) . ?
C22 C23 1.400(9) . ?
C23 C24 1.387(9) . ?
C24 C25 1.377(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(10) . ?
C25 H25 0.9500 . ?
C26 N3 1.330(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.347(13) . ?
C27 S1 1.677(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.469(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.498(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.437(10) . ?
C30 S1 1.710(8) . ?
C31 O1 1.249(9) . ?
C31 C32 1.446(10) . ?
C32 C33 1.351(10) . ?
C32 H32 0.9500 . ?
C33 O2 1.267(9) . ?
C33 C34 1.533(10) . ?
C34 F2 1.291(9) . ?
C34 F3 1.293(10) . ?
C34 F1 1.335(9) . ?
C35 C36 1.319(14) . ?
C35 S2 1.704(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.416(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.477(10) . ?
C38 S2 1.695(8) . ?
C39 O3 1.261(8) . ?
C39 C40 1.409(10) . ?
C40 C41 1.356(11) . ?
C40 H40 0.9500 . ?
C41 O4 1.259(9) . ?
C41 C42 1.540(11) . ?
C42 F5 1.284(12) . ?
C42 F6 1.314(11) . ?
C42 F4 1.338(11) . ?
C43 C44 1.359(13) . ?
C43 S3 1.664(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.438(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.493(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.456(9) . ?
C46 S3 1.697(7) . ?
C47 O6 1.259(8) . ?
C47 C48 1.431(10) . ?
C48 C49 1.362(10) . ?
C48 H48 0.9500 . ?
C49 O5 1.261(8) . ?
C49 C50 1.530(10) . ?
C50 F9 1.329(9) . ?
C50 F8 1.334(9) . ?
C50 F7 1.339(9) . ?
Dy1 O5 2.314(5) . ?
Dy1 O1 2.314(5) . ?
Dy1 O6 2.323(4) . ?
Dy1 O3 2.326(5) . ?
Dy1 O4 2.330(5) . ?
Dy1 O2 2.347(5) . ?
Dy1 N4 2.541(6) . ?
Dy1 N3 2.544(6) . ?

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
C2 C1 C6 121.3(8) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C1 C2 C3 120.3(9) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.0(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 C7 120.0(7) . . ?
C3 C4 C7 121.5(6) . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.3(8) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
N2 C7 C8 120.8(6) . . ?
N2 C7 C4 115.2(6) . . ?
C8 C7 C4 124.1(6) . . ?
N1 C8 C7 120.4(6) . . ?
N1 C8 C9 115.4(6) . . ?
C7 C8 C9 124.2(6) . . ?
C10 C9 C14 118.7(7) . . ?
C10 C9 C8 122.7(6) . . ?
C14 C9 C8 118.6(6) . . ?
C11 C10 C9 120.5(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.7(8) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.9(7) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
N2 C15 C16 121.4(6) . . ?
N2 C15 C17 118.8(6) . . ?
C16 C15 C17 119.7(6) . . ?
N1 C16 C15 120.9(6) . . ?
N1 C16 C23 118.6(6) . . ?
C15 C16 C23 120.5(6) . . ?
C21 C17 C18 117.5(6) . . ?
C21 C17 C15 120.5(6) . . ?
C18 C17 C15 121.9(6) . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 118.8(7) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N4 C20 C19 123.8(7) . . ?
N4 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N4 C21 C17 122.9(6) . . ?
N4 C21 C22 117.6(6) . . ?
C17 C21 C22 119.5(6) . . ?
N3 C22 C23 122.7(6) . . ?
N3 C22 C21 117.2(6) . . ?
C23 C22 C21 120.1(6) . . ?
C24 C23 C22 118.0(6) . . ?
C24 C23 C16 122.5(6) . . ?
C22 C23 C16 119.5(6) . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 118.4(7) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N3 C26 C25 123.6(6) . . ?
N3 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C28 C27 S1 114.4(7) . . ?
C28 C27 H27 122.8 . . ?
S1 C27 H27 122.8 . . ?
C27 C28 C29 115.5(8) . . ?
C27 C28 H28 122.2 . . ?
C29 C28 H28 122.2 . . ?
C28 C29 C30 104.6(7) . . ?
C28 C29 H29 127.7 . . ?
C30 C29 H29 127.7 . . ?
C31 C30 C29 128.0(7) . . ?
C31 C30 S1 118.8(6) . . ?
C29 C30 S1 113.3(5) . . ?
O1 C31 C30 119.2(7) . . ?
O1 C31 C32 122.1(6) . . ?
C30 C31 C32 118.6(6) . . ?
C33 C32 C31 121.9(7) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
O2 C33 C32 129.2(7) . . ?
O2 C33 C34 111.8(6) . . ?
C32 C33 C34 119.0(7) . . ?
F2 C34 F3 107.2(8) . . ?
F2 C34 F1 105.7(7) . . ?
F3 C34 F1 105.2(7) . . ?
F2 C34 C33 112.8(7) . . ?
F3 C34 C33 111.6(6) . . ?
F1 C34 C33 113.7(6) . . ?
C36 C35 S2 112.2(7) . . ?
C36 C35 H35 123.9 . . ?
S2 C35 H35 123.9 . . ?
C35 C36 C37 114.7(8) . . ?
C35 C36 H36 122.6 . . ?
C37 C36 H36 122.6 . . ?
C36 C37 C38 111.1(7) . . ?
C36 C37 H37 124.4 . . ?
C38 C37 H37 124.4 . . ?
C37 C38 C39 131.3(7) . . ?
C37 C38 S2 110.3(6) . . ?
C39 C38 S2 118.4(5) . . ?
O3 C39 C40 123.6(6) . . ?
O3 C39 C38 115.9(6) . . ?
C40 C39 C38 120.5(6) . . ?
C41 C40 C39 122.0(7) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
O4 C41 C40 129.8(7) . . ?
O4 C41 C42 112.1(7) . . ?
C40 C41 C42 118.1(7) . . ?
F5 C42 F6 108.2(8) . . ?
F5 C42 F4 104.5(8) . . ?
F6 C42 F4 105.3(9) . . ?
F5 C42 C41 113.0(8) . . ?
F6 C42 C41 114.2(8) . . ?
F4 C42 C41 110.9(7) . . ?
C44 C43 S3 113.8(6) . . ?
C44 C43 H43 123.1 . . ?
S3 C43 H43 123.1 . . ?
C43 C44 C45 115.8(7) . . ?
C43 C44 H44 122.1 . . ?
C45 C44 H44 122.1 . . ?
C44 C45 C46 105.0(6) . . ?
C44 C45 H45 127.5 . . ?
C46 C45 H45 127.5 . . ?
C47 C46 C45 128.5(6) . . ?
C47 C46 S3 118.3(5) . . ?
C45 C46 S3 113.1(5) . . ?
O6 C47 C48 122.9(6) . . ?
O6 C47 C46 117.1(6) . . ?
C48 C47 C46 120.0(6) . . ?
C49 C48 C47 122.1(6) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
O5 C49 C48 129.4(6) . . ?
O5 C49 C50 112.6(6) . . ?
C48 C49 C50 118.0(6) . . ?
F9 C50 F8 107.6(7) . . ?
F9 C50 F7 106.1(6) . . ?
F8 C50 F7 106.4(6) . . ?
F9 C50 C49 111.2(6) . . ?
F8 C50 C49 114.3(6) . . ?
F7 C50 C49 110.7(7) . . ?
O5 Dy1 O1 116.10(18) . . ?
O5 Dy1 O6 73.06(16) . . ?
O1 Dy1 O6 76.37(17) . . ?
O5 Dy1 O3 76.88(17) . . ?
O1 Dy1 O3 149.78(17) . . ?
O6 Dy1 O3 82.43(18) . . ?
O5 Dy1 O4 138.96(16) . . ?
O1 Dy1 O4 81.45(18) . . ?
O6 Dy1 O4 76.21(17) . . ?
O3 Dy1 O4 72.67(17) . . ?
O5 Dy1 O2 80.72(17) . . ?
O1 Dy1 O2 72.43(17) . . ?
O6 Dy1 O2 124.09(18) . . ?
O3 Dy1 O2 137.79(17) . . ?
O4 Dy1 O2 139.92(17) . . ?
O5 Dy1 N4 80.09(18) . . ?
O1 Dy1 N4 135.01(17) . . ?
O6 Dy1 N4 146.37(17) . . ?
O3 Dy1 N4 71.89(18) . . ?
O4 Dy1 N4 114.64(18) . . ?
O2 Dy1 N4 69.30(18) . . ?
O5 Dy1 N3 141.68(17) . . ?
O1 Dy1 N3 82.94(18) . . ?
O6 Dy1 N3 145.24(17) . . ?
O3 Dy1 N3 103.69(18) . . ?
O4 Dy1 N3 73.29(17) . . ?
O2 Dy1 N3 73.76(17) . . ?
N4 Dy1 N3 64.46(18) . . ?
C8 N1 C16 118.3(6) . . ?
C7 N2 C15 118.1(6) . . ?
C26 N3 C22 117.6(6) . . ?
C26 N3 Dy1 122.5(4) . . ?
C22 N3 Dy1 119.5(4) . . ?
C20 N4 C21 117.4(6) . . ?
C20 N4 Dy1 122.2(5) . . ?
C21 N4 Dy1 119.2(4) . . ?
C31 O1 Dy1 139.0(5) . . ?
C33 O2 Dy1 131.0(4) . . ?
C39 O3 Dy1 136.7(4) . . ?
C41 O4 Dy1 131.7(5) . . ?
C49 O5 Dy1 130.5(4) . . ?
C47 O6 Dy1 135.0(4) . . ?
C27 S1 C30 92.1(4) . . ?
C38 S2 C35 91.6(5) . . ?
C43 S3 C46 92.3(4) . . ?

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
C6 C1 C2 C3 -4.0(15) . . . . ?
C1 C2 C3 C4 1.8(14) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C2 C3 C4 C7 -178.5(8) . . . . ?
C3 C4 C5 C6 -2.2(12) . . . . ?
C7 C4 C5 C6 177.6(8) . . . . ?
C4 C5 C6 C1 0.2(14) . . . . ?
C2 C1 C6 C5 3.0(15) . . . . ?
C5 C4 C7 N2 47.7(9) . . . . ?
C3 C4 C7 N2 -132.5(7) . . . . ?
C5 C4 C7 C8 -132.2(8) . . . . ?
C3 C4 C7 C8 47.6(10) . . . . ?
N2 C7 C8 N1 3.8(10) . . . . ?
C4 C7 C8 N1 -176.2(6) . . . . ?
N2 C7 C8 C9 -178.7(6) . . . . ?
C4 C7 C8 C9 1.3(11) . . . . ?
N1 C8 C9 C10 -142.6(7) . . . . ?
C7 C8 C9 C10 39.8(11) . . . . ?
N1 C8 C9 C14 37.2(9) . . . . ?
C7 C8 C9 C14 -140.5(7) . . . . ?
C14 C9 C10 C11 3.5(11) . . . . ?
C8 C9 C10 C11 -176.7(7) . . . . ?
C9 C10 C11 C12 -1.1(12) . . . . ?
C10 C11 C12 C13 -1.4(12) . . . . ?
C11 C12 C13 C14 1.4(12) . . . . ?
C12 C13 C14 C9 1.1(12) . . . . ?
C10 C9 C14 C13 -3.5(11) . . . . ?
C8 C9 C14 C13 176.8(7) . . . . ?
N2 C15 C16 N1 0.5(10) . . . . ?
C17 C15 C16 N1 177.4(6) . . . . ?
N2 C15 C16 C23 -178.4(6) . . . . ?
C17 C15 C16 C23 -1.4(10) . . . . ?
N2 C15 C17 C21 175.6(6) . . . . ?
C16 C15 C17 C21 -1.4(10) . . . . ?
N2 C15 C17 C18 0.1(10) . . . . ?
C16 C15 C17 C18 -176.9(7) . . . . ?
C21 C17 C18 C19 -1.4(10) . . . . ?
C15 C17 C18 C19 174.3(7) . . . . ?
C17 C18 C19 C20 0.8(11) . . . . ?
C18 C19 C20 N4 0.2(12) . . . . ?
C18 C17 C21 N4 0.9(10) . . . . ?
C15 C17 C21 N4 -174.8(6) . . . . ?
C18 C17 C21 C22 179.9(6) . . . . ?
C15 C17 C21 C22 4.2(10) . . . . ?
N4 C21 C22 N3 -2.9(9) . . . . ?
C17 C21 C22 N3 178.0(6) . . . . ?
N4 C21 C22 C23 174.7(6) . . . . ?
C17 C21 C22 C23 -4.4(10) . . . . ?
N3 C22 C23 C24 -0.7(10) . . . . ?
C21 C22 C23 C24 -178.2(6) . . . . ?
N3 C22 C23 C16 179.1(6) . . . . ?
C21 C22 C23 C16 1.6(10) . . . . ?
N1 C16 C23 C24 2.2(10) . . . . ?
C15 C16 C23 C24 -179.0(7) . . . . ?
N1 C16 C23 C22 -177.6(6) . . . . ?
C15 C16 C23 C22 1.2(10) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C16 C23 C24 C25 -179.7(7) . . . . ?
C23 C24 C25 C26 0.8(11) . . . . ?
C24 C25 C26 N3 -1.3(11) . . . . ?
S1 C27 C28 C29 1.4(12) . . . . ?
C27 C28 C29 C30 -2.8(11) . . . . ?
C28 C29 C30 C31 -176.4(7) . . . . ?
C28 C29 C30 S1 3.1(8) . . . . ?
C29 C30 C31 O1 -173.6(7) . . . . ?
S1 C30 C31 O1 6.9(9) . . . . ?
C29 C30 C31 C32 8.0(11) . . . . ?
S1 C30 C31 C32 -171.5(5) . . . . ?
O1 C31 C32 C33 10.5(11) . . . . ?
C30 C31 C32 C33 -171.2(7) . . . . ?
C31 C32 C33 O2 3.1(12) . . . . ?
C31 C32 C33 C34 -178.0(7) . . . . ?
O2 C33 C34 F2 61.7(9) . . . . ?
C32 C33 C34 F2 -117.4(8) . . . . ?
O2 C33 C34 F3 -59.2(9) . . . . ?
C32 C33 C34 F3 121.7(8) . . . . ?
O2 C33 C34 F1 -178.0(7) . . . . ?
C32 C33 C34 F1 2.9(11) . . . . ?
S2 C35 C36 C37 -0.5(13) . . . . ?
C35 C36 C37 C38 2.2(12) . . . . ?
C36 C37 C38 C39 179.3(8) . . . . ?
C36 C37 C38 S2 -2.8(9) . . . . ?
C37 C38 C39 O3 176.0(7) . . . . ?
S2 C38 C39 O3 -1.7(9) . . . . ?
C37 C38 C39 C40 -2.0(12) . . . . ?
S2 C38 C39 C40 -179.8(6) . . . . ?
O3 C39 C40 C41 -6.2(12) . . . . ?
C38 C39 C40 C41 171.7(7) . . . . ?
C39 C40 C41 O4 2.1(13) . . . . ?
C39 C40 C41 C42 -177.2(8) . . . . ?
O4 C41 C42 F5 57.7(10) . . . . ?
C40 C41 C42 F5 -123.0(9) . . . . ?
O4 C41 C42 F6 -178.1(9) . . . . ?
C40 C41 C42 F6 1.3(13) . . . . ?
O4 C41 C42 F4 -59.3(10) . . . . ?
C40 C41 C42 F4 120.1(9) . . . . ?
S3 C43 C44 C45 1.5(11) . . . . ?
C43 C44 C45 C46 -1.8(10) . . . . ?
C44 C45 C46 C47 -178.1(7) . . . . ?
C44 C45 C46 S3 1.3(7) . . . . ?
C45 C46 C47 O6 175.8(6) . . . . ?
S3 C46 C47 O6 -3.7(9) . . . . ?
C45 C46 C47 C48 -3.0(11) . . . . ?
S3 C46 C47 C48 177.6(6) . . . . ?
O6 C47 C48 C49 -3.3(12) . . . . ?
C46 C47 C48 C49 175.3(7) . . . . ?
C47 C48 C49 O5 1.2(13) . . . . ?
C47 C48 C49 C50 179.8(7) . . . . ?
O5 C49 C50 F9 59.2(9) . . . . ?
C48 C49 C50 F9 -119.7(8) . . . . ?
O5 C49 C50 F8 -178.7(6) . . . . ?
C48 C49 C50 F8 2.4(10) . . . . ?
O5 C49 C50 F7 -58.6(8) . . . . ?
C48 C49 C50 F7 122.6(7) . . . . ?
C7 C8 N1 C16 -2.7(10) . . . . ?
C9 C8 N1 C16 179.6(6) . . . . ?
C15 C16 N1 C8 0.6(10) . . . . ?
C23 C16 N1 C8 179.5(6) . . . . ?
C8 C7 N2 C15 -2.7(9) . . . . ?
C4 C7 N2 C15 177.4(6) . . . . ?
C16 C15 N2 C7 0.6(10) . . . . ?
C17 C15 N2 C7 -176.4(6) . . . . ?
C25 C26 N3 C22 0.7(11) . . . . ?
C25 C26 N3 Dy1 -172.2(5) . . . . ?
C23 C22 N3 C26 0.3(10) . . . . ?
C21 C22 N3 C26 177.8(6) . . . . ?
C23 C22 N3 Dy1 173.4(5) . . . . ?
C21 C22 N3 Dy1 -9.1(8) . . . . ?
O5 Dy1 N3 C26 159.6(5) . . . . ?
O1 Dy1 N3 C26 35.7(5) . . . . ?
O6 Dy1 N3 C26 -17.8(7) . . . . ?
O3 Dy1 N3 C26 -114.3(5) . . . . ?
O4 Dy1 N3 C26 -47.5(5) . . . . ?
O2 Dy1 N3 C26 109.4(6) . . . . ?
N4 Dy1 N3 C26 -176.2(6) . . . . ?
O5 Dy1 N3 C22 -13.1(6) . . . . ?
O1 Dy1 N3 C22 -137.1(5) . . . . ?
O6 Dy1 N3 C22 169.4(4) . . . . ?
O3 Dy1 N3 C22 72.9(5) . . . . ?
O4 Dy1 N3 C22 139.8(5) . . . . ?
O2 Dy1 N3 C22 -63.4(5) . . . . ?
N4 Dy1 N3 C22 11.0(5) . . . . ?
C19 C20 N4 C21 -0.7(11) . . . . ?
C19 C20 N4 Dy1 166.6(6) . . . . ?
C17 C21 N4 C20 0.2(10) . . . . ?
C22 C21 N4 C20 -178.9(6) . . . . ?
C17 C21 N4 Dy1 -167.5(5) . . . . ?
C22 C21 N4 Dy1 13.4(8) . . . . ?
O5 Dy1 N4 C20 -14.5(5) . . . . ?
O1 Dy1 N4 C20 -131.7(5) . . . . ?
O6 Dy1 N4 C20 22.6(7) . . . . ?
O3 Dy1 N4 C20 64.8(5) . . . . ?
O4 Dy1 N4 C20 125.1(5) . . . . ?
O2 Dy1 N4 C20 -98.3(6) . . . . ?
N3 Dy1 N4 C20 -179.6(6) . . . . ?
O5 Dy1 N4 C21 152.5(5) . . . . ?
O1 Dy1 N4 C21 35.3(6) . . . . ?
O6 Dy1 N4 C21 -170.3(4) . . . . ?
O3 Dy1 N4 C21 -128.2(5) . . . . ?
O4 Dy1 N4 C21 -67.8(5) . . . . ?
O2 Dy1 N4 C21 68.8(5) . . . . ?
N3 Dy1 N4 C21 -12.5(4) . . . . ?
C30 C31 O1 Dy1 179.8(5) . . . . ?
C32 C31 O1 Dy1 -1.9(11) . . . . ?
O5 Dy1 O1 C31 -79.9(7) . . . . ?
O6 Dy1 O1 C31 -143.0(7) . . . . ?
O3 Dy1 O1 C31 170.3(6) . . . . ?
O4 Dy1 O1 C31 139.2(7) . . . . ?
O2 Dy1 O1 C31 -10.0(7) . . . . ?
N4 Dy1 O1 C31 22.7(8) . . . . ?
N3 Dy1 O1 C31 65.1(7) . . . . ?
C32 C33 O2 Dy1 -24.4(11) . . . . ?
C34 C33 O2 Dy1 156.6(5) . . . . ?
O5 Dy1 O2 C33 143.3(6) . . . . ?
O1 Dy1 O2 C33 22.0(6) . . . . ?
O6 Dy1 O2 C33 81.1(6) . . . . ?
O3 Dy1 O2 C33 -158.3(5) . . . . ?
O4 Dy1 O2 C33 -29.8(7) . . . . ?
N4 Dy1 O2 C33 -133.9(6) . . . . ?
N3 Dy1 O2 C33 -65.6(6) . . . . ?
C40 C39 O3 Dy1 -9.0(11) . . . . ?
C38 C39 O3 Dy1 173.0(5) . . . . ?
O5 Dy1 O3 C39 -135.2(7) . . . . ?
O1 Dy1 O3 C39 -15.4(9) . . . . ?
O6 Dy1 O3 C39 -61.0(7) . . . . ?
O4 Dy1 O3 C39 16.9(6) . . . . ?
O2 Dy1 O3 C39 165.0(6) . . . . ?
N4 Dy1 O3 C39 141.0(7) . . . . ?
N3 Dy1 O3 C39 84.2(7) . . . . ?
C40 C41 O4 Dy1 16.5(12) . . . . ?
C42 C41 O4 Dy1 -164.2(6) . . . . ?
O5 Dy1 O4 C41 24.3(8) . . . . ?
O1 Dy1 O4 C41 144.6(7) . . . . ?
O6 Dy1 O4 C41 66.7(6) . . . . ?
O3 Dy1 O4 C41 -19.6(6) . . . . ?
O2 Dy1 O4 C41 -166.1(6) . . . . ?
N4 Dy1 O4 C41 -79.5(7) . . . . ?
N3 Dy1 O4 C41 -130.2(7) . . . . ?
C48 C49 O5 Dy1 21.3(11) . . . . ?
C50 C49 O5 Dy1 -157.4(5) . . . . ?
O1 Dy1 O5 C49 -91.0(6) . . . . ?
O6 Dy1 O5 C49 -26.1(6) . . . . ?
O3 Dy1 O5 C49 59.9(6) . . . . ?
O4 Dy1 O5 C49 17.1(7) . . . . ?
O2 Dy1 O5 C49 -156.1(6) . . . . ?
N4 Dy1 O5 C49 133.4(6) . . . . ?
N3 Dy1 O5 C49 155.5(5) . . . . ?
C48 C47 O6 Dy1 -18.2(11) . . . . ?
C46 C47 O6 Dy1 163.1(5) . . . . ?
O5 Dy1 O6 C47 26.0(6) . . . . ?
O1 Dy1 O6 C47 149.2(7) . . . . ?
O3 Dy1 O6 C47 -52.5(6) . . . . ?
O4 Dy1 O6 C47 -126.4(7) . . . . ?
O2 Dy1 O6 C47 91.8(7) . . . . ?
N4 Dy1 O6 C47 -12.5(8) . . . . ?
N3 Dy1 O6 C47 -155.7(6) . . . . ?
C28 C27 S1 C30 0.5(9) . . . . ?
C31 C30 S1 C27 177.3(7) . . . . ?
C29 C30 S1 C27 -2.2(6) . . . . ?
C37 C38 S2 C35 2.2(7) . . . . ?
C39 C38 S2 C35 -179.6(7) . . . . ?
C36 C35 S2 C38 -1.0(10) . . . . ?
C44 C43 S3 C46 -0.5(8) . . . . ?
C47 C46 S3 C43 179.0(6) . . . . ?
C45 C46 S3 C43 -0.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_m_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1994052'
loop_
_audit_author_name
_audit_author_address
'Ming Kong' 'Nanjing University'
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C51 H28 Dy F9 N4 O6 S3, 0.5(C2 H6 O), 0.5(H2 O)'
_chemical_formula_sum            'C52 H32 Dy F9 N4 O7 S3'
_chemical_formula_weight         1254.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.6667(12)
_cell_length_b                   19.2642(18)
_cell_length_c                   41.493(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.986(5)
_cell_angle_gamma                90
_cell_volume                     10917.8(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7789
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      47.90
_cell_measurement_theta_min      3.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.6849.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            29955
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      192.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5359
_reflns_number_total             9395
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         9395
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.1038
_refine_ls_restrained_S_all      1.131
_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)+(0.0544P)²+127.9688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C49-C50
 1.43 with sigma of 0.02
 C49-C48 = C50-C49 = C51-C50 = C51-C3A = C48-C3A
 1.43 with sigma of 0.01
 S3-C51 = S3-C48 = S49A-C48 = S49A-C50
 1.65 with sigma of 0.01
 O7-H7A
 0.82 with sigma of 0.02
 C53-O8
 1.43 with sigma of 0.02
 C52-C53
 1.54 with sigma of 0.02
 H52A-H2
 2.2 with sigma of 0.02
 H52B-H2
 2.2 with sigma of 0.02
3. Restrained planarity
 C3A, C51, C48, S49A, C50
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C48 \\sim C49 \\sim C50 \\sim C51 \\sim S3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C49 \\sim S3 \\sim C48 \\sim C51 \\sim C50 \\sim C3A \\sim S49A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C2 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C52 \\sim O8 \\sim C53: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C5 \\sim C10 \\sim C9 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C8 \\sim
C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C32 \\sim C33 \\sim C34 \\sim C35 \\sim S1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(S3) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C49) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(S49A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C49, S3, C48, C51, C50, C3A, S49A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(H51A)=Sof(H50A)=Sof(C3A)=Sof(H3A)=Sof(S49A)=1-FVAR(1)
 Sof(C49)=Sof(H49)=Sof(S3)=Sof(H51)=Sof(H50)=FVAR(1)
 Fixed Sof: C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) O8(0.5) H8(0.5) H7B(0.5)
7.a Riding coordinates:
 O8(H8), O7(H7A,H7B)
7.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B)
7.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C27(H27), N2(H2), C46(H46), C38(H38), C51(H51), C51(H51A), C30(H30),
  C21(H21), C25(H25), C26(H26), C34(H34), C20(H20), C2(H2A), C41(H41), C1(H1),
 C19(H19), C33(H33), C11(H11), C43(H43), C35(H35), C3(H3), C4(H4), C42(H42),
 C12(H12), C14(H14), C13(H13), C10(H10), C50(H50), C50(H50A), C3A(H3A)
7.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.83736(5) 0.50371(3) 0.09517(2) 0.0806(3) Uani 1 1 d . . . . .
S1 S 0.8359(3) 0.2695(2) 0.03922(10) 0.0947(11) Uani 1 1 d . U . . .
S2 S 0.8197(4) 0.4855(2) -0.02589(11) 0.1136(14) Uani 1 1 d . . . . .
N4 N 0.7271(8) 0.4441(5) 0.1361(2) 0.067(3) Uani 1 1 d . . . . .
O2 O 0.8678(7) 0.3885(4) 0.0808(2) 0.079(2) Uani 1 1 d . . . . .
C49 C 0.4395(15) 0.4622(9) 0.0328(12) 0.093(4) Uani 0.466(12) 1 d D U . A 1
H49 H 0.415368 0.507096 0.027345 0.112 Uiso 0.466(12) 1 calc R . . A 1
N3 N 0.8156(8) 0.5670(5) 0.1480(2) 0.070(3) Uani 1 1 d . . . . .
O4 O 0.8717(7) 0.5124(4) 0.0405(2) 0.078(2) Uani 1 1 d . . . . .
O5 O 0.7520(7) 0.6049(4) 0.0822(2) 0.072(2) Uani 1 1 d . . . . .
O3 O 0.9618(6) 0.5831(4) 0.0912(2) 0.071(2) Uani 1 1 d . . . . .
S3 S 0.5630(6) 0.3682(4) 0.0489(2) 0.091(3) Uani 0.466(12) 1 d D U . A 1
O6 O 0.6909(8) 0.4717(5) 0.0688(2) 0.086(3) Uani 1 1 d . . . . .
F4 F 1.0873(8) 0.7173(5) 0.0539(2) 0.123(3) Uani 1 1 d . . . . .
C18 C 0.7714(11) 0.5648(7) 0.2033(3) 0.081(4) Uani 1 1 d . . . . .
C47 C 0.6175(11) 0.5007(7) 0.0558(3) 0.073(3) Uani 1 1 d . . . . .
C23 C 0.7229(9) 0.4701(6) 0.1657(3) 0.063(3) Uani 1 1 d . . . . .
C16 C 0.6726(9) 0.4669(6) 0.2213(3) 0.071(4) Uani 1 1 d . . . . .
C6 C 0.5552(10) 0.5457(7) 0.3153(3) 0.078(3) Uani 1 1 d . U . . .
C39 C 0.9085(10) 0.5578(7) 0.0238(3) 0.072(3) Uani 1 1 d . . . . .
C24 C 0.6707(10) 0.4354(6) 0.1902(3) 0.075(4) Uani 1 1 d . . . . .
C40 C 0.8853(10) 0.5513(7) -0.0120(3) 0.079(4) Uani 1 1 d . . . . .
C32 C 0.8758(12) 0.2681(8) 0.0785(4) 0.093(3) Uani 1 1 d . U . . .
C27 C 0.6826(10) 0.3856(7) 0.1284(3) 0.080(4) Uani 1 1 d . . . . .
H27 H 0.688883 0.367829 0.107216 0.095 Uiso 1 1 calc R . . . .
O1 O 0.9464(7) 0.4564(4) 0.1338(2) 0.082(3) Uani 1 1 d . . . . .
N1 N 0.6276(7) 0.4438(5) 0.2488(3) 0.071(3) Uani 1 1 d . . . . .
C17 C 0.7216(9) 0.5263(6) 0.2279(3) 0.073(3) Uani 1 1 d . . . . .
N2 N 0.7042(8) 0.5415(6) 0.2591(3) 0.082(3) Uani 1 1 d . . . . .
H2 H 0.725065 0.578844 0.269413 0.099 Uiso 1 1 calc DR . . . .
F5 F 1.0027(8) 0.7271(5) 0.0959(3) 0.129(4) Uani 1 1 d . . . . .
F8 F 0.7441(8) 0.7304(4) 0.0528(3) 0.144(4) Uani 1 1 d . . . . .
F2 F 0.9263(11) 0.4073(7) 0.1994(2) 0.160(5) Uani 1 1 d . . . . .
C37 C 0.9870(10) 0.6217(7) 0.0678(4) 0.079(4) Uani 1 1 d . . . . .
C7 C 0.6161(11) 0.4900(8) 0.3048(3) 0.091(4) Uani 1 1 d . U . . .
C45 C 0.6771(12) 0.6174(7) 0.0641(3) 0.074(4) Uani 1 1 d . . . . .
C31 C 0.8923(10) 0.3349(7) 0.0958(3) 0.074(3) Uani 1 1 d . . . . .
C52 C 0.8391(16) 0.6424(15) 0.3034(7) 0.109(8) Uani 0.5 1 d D U . . .
H52A H 0.844480 0.646083 0.279962 0.163 Uiso 0.5 1 calc DGR . . . .
H52B H 0.824254 0.594337 0.309159 0.163 Uiso 0.5 1 calc DGR . . . .
H52C H 0.901199 0.656396 0.314016 0.163 Uiso 0.5 1 calc GR . . . .
F9 F 0.6416(10) 0.7288(5) 0.0867(3) 0.140(4) Uani 1 1 d . . . . .
C36 C 1.0531(14) 0.6810(9) 0.0783(4) 0.101(5) Uani 1 1 d . . . . .
F7 F 0.5859(9) 0.7126(4) 0.0391(3) 0.134(4) Uani 1 1 d . . . . .
C46 C 0.6094(11) 0.5720(7) 0.0519(3) 0.075(4) Uani 1 1 d . . . . .
H46 H 0.554070 0.589822 0.040189 0.090 Uiso 1 1 calc R . . . .
C48 C 0.5372(7) 0.4517(5) 0.0450(3) 0.083(3) Uani 1 1 d D U . . .
C38 C 0.9617(11) 0.6142(7) 0.0356(3) 0.085(4) Uani 1 1 d . . . . .
H38 H 0.981315 0.648882 0.020935 0.102 Uiso 1 1 calc R . . . .
C44 C 0.6607(14) 0.6950(9) 0.0585(4) 0.103(5) Uani 1 1 d . . . . .
C51 C 0.4528(7) 0.3501(7) 0.0337(3) 0.096(3) Uani 1 1 d D U . . .
H51 H 0.438066 0.303631 0.027621 0.115 Uiso 0.466(12) 1 calc R . . A 1
H51A H 0.440763 0.301941 0.030723 0.115 Uiso 0.534(12) 1 calc R . . A 2
C30 C 0.9288(11) 0.3339(7) 0.1272(4) 0.089(4) Uani 1 1 d . . . . .
H30 H 0.936580 0.290656 0.137975 0.106 Uiso 1 1 calc R . . . .
C21 C 0.8561(12) 0.6280(7) 0.1535(4) 0.098(5) Uani 1 1 d . . . . .
H21 H 0.881730 0.652029 0.135612 0.117 Uiso 1 1 calc R . . . .
C25 C 0.6208(10) 0.3749(7) 0.1813(4) 0.087(4) Uani 1 1 d . . . . .
H25 H 0.582599 0.351711 0.196681 0.104 Uiso 1 1 calc R . . . .
C26 C 0.6258(11) 0.3479(8) 0.1502(3) 0.086(4) Uani 1 1 d . . . . .
H26 H 0.592756 0.306297 0.144071 0.104 Uiso 1 1 calc R . . . .
C9 C 0.6036(14) 0.4327(10) 0.3579(4) 0.108(3) Uani 1 1 d . U . . .
C34 C 0.8574(13) 0.1526(9) 0.0661(5) 0.114(4) Uani 1 1 d . U . . .
H34 H 0.856072 0.103985 0.069772 0.137 Uiso 1 1 calc R . . . .
C28 C 0.9975(18) 0.3887(10) 0.1804(5) 0.117(6) Uani 1 1 d . . . . .
F3 F 1.0281(9) 0.3259(5) 0.1881(2) 0.133(4) Uani 1 1 d . . . . .
C20 C 0.8640(13) 0.6600(7) 0.1837(4) 0.102(5) Uani 1 1 d . . . . .
H20 H 0.900916 0.701359 0.186970 0.123 Uiso 1 1 calc R . . . .
F1 F 1.0724(10) 0.4299(6) 0.1848(3) 0.146(4) Uani 1 1 d . . . . .
C2 C 0.4596(12) 0.6545(9) 0.3069(4) 0.102(3) Uani 1 1 d . U . . .
H2A H 0.437311 0.691473 0.293352 0.122 Uiso 1 1 calc R . . . .
C8 C 0.6403(13) 0.4350(9) 0.3256(4) 0.100(3) Uani 1 1 d . U . . .
F6 F 1.1323(8) 0.6579(6) 0.0964(3) 0.133(4) Uani 1 1 d . . . . .
C5 C 0.5180(12) 0.5419(9) 0.3489(4) 0.092(3) Uani 1 1 d . U . . .
C15 C 0.6524(11) 0.4931(8) 0.2711(4) 0.094(4) Uani 1 1 d . . . . .
C41 C 0.9216(10) 0.6017(9) -0.0369(3) 0.087(4) Uani 1 1 d . . . . .
H41 H 0.959615 0.642555 -0.033614 0.105 Uiso 1 1 calc R . . . .
C1 C 0.5274(11) 0.6015(8) 0.2957(4) 0.090(3) Uani 1 1 d . U . . .
H1 H 0.552811 0.605252 0.274746 0.108 Uiso 1 1 calc R . . . .
C29 C 0.9541(12) 0.3940(8) 0.1432(3) 0.090(4) Uani 1 1 d . . . . .
C19 C 0.8162(12) 0.6290(8) 0.2084(4) 0.101(5) Uani 1 1 d . . . . .
H19 H 0.813672 0.651089 0.228852 0.121 Uiso 1 1 calc R . . . .
C33 C 0.8851(13) 0.2021(8) 0.0911(4) 0.105(4) Uani 1 1 d . U . . .
H33 H 0.905999 0.190987 0.112586 0.126 Uiso 1 1 calc R . . . .
C11 C 0.6327(15) 0.3786(10) 0.3782(5) 0.117(4) Uani 1 1 d . U . . .
H11 H 0.609015 0.376303 0.399445 0.140 Uiso 1 1 calc R . . . .
C43 C 0.8355(16) 0.5153(9) -0.0641(4) 0.113(6) Uani 1 1 d . . . . .
H43 H 0.809875 0.490746 -0.082400 0.135 Uiso 1 1 calc R . . . .
C35 C 0.8342(12) 0.1808(8) 0.0376(4) 0.102(3) Uani 1 1 d . U . . .
H35 H 0.818541 0.154802 0.018692 0.123 Uiso 1 1 calc R . . . .
C3 C 0.4293(12) 0.6475(9) 0.3388(4) 0.105(4) Uani 1 1 d . U . . .
H3 H 0.386692 0.681955 0.346740 0.126 Uiso 1 1 calc R . . . .
C4 C 0.4555(12) 0.5972(9) 0.3581(4) 0.098(3) Uani 1 1 d . U . . .
H4 H 0.431813 0.597240 0.379308 0.118 Uiso 1 1 calc R . . . .
C42 C 0.8833(14) 0.5719(11) -0.0672(4) 0.112(6) Uani 1 1 d . . . . .
H42 H 0.893136 0.592937 -0.087594 0.134 Uiso 1 1 calc R . . . .
C12 C 0.6870(15) 0.3350(11) 0.3691(5) 0.123(4) Uani 1 1 d . U . . .
H12 H 0.703726 0.299637 0.384267 0.148 Uiso 1 1 calc R . . . .
C14 C 0.7049(14) 0.3819(9) 0.3153(5) 0.116(4) Uani 1 1 d . U . . .
H14 H 0.730135 0.381157 0.294229 0.139 Uiso 1 1 calc R . . . .
C13 C 0.7295(15) 0.3289(10) 0.3392(5) 0.127(4) Uani 1 1 d . U . . .
H13 H 0.772594 0.291805 0.334586 0.152 Uiso 1 1 calc R . . . .
C22 C 0.7743(9) 0.5346(6) 0.1737(3) 0.065(3) Uani 1 1 d . . . . .
C10 C 0.5480(12) 0.4840(9) 0.3677(4) 0.102(3) Uani 1 1 d . U . . .
H10 H 0.526417 0.481912 0.389199 0.122 Uiso 1 1 calc R . . . .
C53 C 0.757(3) 0.6901(19) 0.3144(9) 0.142(9) Uani 0.5 1 d D U . . .
H53A H 0.697903 0.663275 0.319761 0.171 Uiso 0.5 1 calc R . . . .
H53B H 0.778376 0.718365 0.333281 0.171 Uiso 0.5 1 calc R . . . .
C50 C 0.3798(10) 0.4014(5) 0.0293(3) 0.097(3) Uani 1 1 d D U . . .
H50 H 0.311209 0.396925 0.025262 0.116 Uiso 0.466(12) 1 calc R . . A 1
H50A H 0.313488 0.392058 0.023133 0.116 Uiso 0.534(12) 1 calc R . . A 2
O8 O 0.739(2) 0.7333(17) 0.2858(8) 0.176(9) Uani 0.5 1 d D U . . .
H8 H 0.753985 0.774821 0.289690 0.263 Uiso 0.5 1 d R . . . .
O7 O 0.500000 0.3308(8) 0.250000 0.143(7) Uani 1 2 d DS T P . .
H7A H 0.500000 0.288104 0.250000 0.214 Uiso 1 2 d DRS T P . .
H7B H 0.532390 0.356234 0.245320 0.214 Uiso 0.5 1 d R . . . .
C3A C 0.5467(11) 0.3777(7) 0.0429(4) 0.089(4) Uani 0.534(12) 1 d D U . A 2
H3A H 0.604913 0.351724 0.046924 0.107 Uiso 0.534(12) 1 calc R . . A 2
S49A S 0.4240(5) 0.4790(3) 0.0363(2) 0.092(2) Uani 0.534(12) 1 d D U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N4 2.578(9) . ?
Dy1 O2 2.339(8) . ?
Dy1 N3 2.536(9) . ?
Dy1 O4 2.337(8) . ?
Dy1 O5 2.326(9) . ?
Dy1 O3 2.297(8) . ?
Dy1 O6 2.330(12) . ?
Dy1 O1 2.336(10) . ?
S1 C32 1.702(17) . ?
S1 C35 1.710(16) . ?
S2 C40 1.645(15) . ?
S2 C43 1.708(18) . ?
N4 C23 1.330(14) . ?
N4 C27 1.313(15) . ?
O2 C31 1.244(15) . ?
C49 H49 0.9500 . ?
C49 C48 1.426(10) . ?
C49 C50 1.433(9) . ?
N3 C21 1.316(16) . ?
N3 C22 1.371(14) . ?
O4 C39 1.234(13) . ?
O5 C45 1.271(16) . ?
O3 C37 1.281(15) . ?
S3 C48 1.653(9) . ?
S3 C51 1.649(9) . ?
O6 C47 1.254(15) . ?
F4 C36 1.328(16) . ?
C18 C17 1.451(17) . ?
C18 C19 1.393(18) . ?
C18 C22 1.361(16) . ?
C47 C46 1.386(17) . ?
C47 C48 1.503(16) . ?
C23 C24 1.430(15) . ?
C23 C22 1.459(16) . ?
C16 C24 1.424(17) . ?
C16 N1 1.390(14) . ?
C16 C17 1.349(16) . ?
C6 C7 1.435(19) . ?
C6 C5 1.501(18) . ?
C6 C1 1.393(19) . ?
C39 C40 1.514(18) . ?
C39 C38 1.386(18) . ?
C24 C25 1.394(17) . ?
C40 C41 1.514(18) . ?
C32 C31 1.485(18) . ?
C32 C33 1.38(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.415(17) . ?
O1 C29 1.268(16) . ?
N1 C15 1.360(18) . ?
C17 N2 1.355(15) . ?
N2 H2 0.8800 . ?
N2 C15 1.283(17) . ?
F5 C36 1.353(19) . ?
F8 C44 1.356(19) . ?
F2 C28 1.32(2) . ?
C37 C36 1.51(2) . ?
C37 C38 1.373(19) . ?
C7 C8 1.40(2) . ?
C7 C15 1.498(18) . ?
C45 C46 1.358(19) . ?
C45 C44 1.53(2) . ?
C31 C30 1.38(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.533(19) . ?
F9 C44 1.372(19) . ?
C36 F6 1.37(2) . ?
F7 C44 1.326(19) . ?
C46 H46 0.9500 . ?
C48 C3A 1.435(10) . ?
C48 S49A 1.662(9) . ?
C38 H38 0.9500 . ?
C51 H51 0.9500 . ?
C51 H51A 0.9500 . ?
C51 C50 1.412(9) . ?
C51 C3A 1.429(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.373(19) . ?
C21 H21 0.9500 . ?
C21 C20 1.398(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(19) . ?
C26 H26 0.9500 . ?
C9 C8 1.45(2) . ?
C9 C11 1.39(2) . ?
C9 C10 1.32(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.45(2) . ?
C34 C35 1.33(2) . ?
C28 F3 1.316(19) . ?
C28 F1 1.30(2) . ?
C28 C29 1.64(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.373(18) . ?
C2 H2A 0.9500 . ?
C2 C1 1.47(2) . ?
C2 C3 1.41(2) . ?
C8 C14 1.43(2) . ?
C5 C4 1.42(2) . ?
C5 C10 1.41(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.46(2) . ?
C1 H1 0.9500 . ?
C19 H19 0.9500 . ?
C33 H33 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.19(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.28(2) . ?
C35 H35 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.30(2) . ?
C4 H4 0.9500 . ?
C42 H42 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.45(2) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 O8 1.462(19) . ?
C50 H50 0.9500 . ?
C50 H50A 0.9500 . ?
C50 S49A 1.634(9) . ?
O8 H8 0.8401 . ?
O7 H7A 0.8218 . ?
O7 H7B 0.6930 2_655 ?
O7 H7B 0.6931 . ?
C3A H3A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 N4 81.8(3) . . ?
O2 Dy1 N3 134.7(3) . . ?
N3 Dy1 N4 63.7(3) . . ?
O4 Dy1 N4 144.3(3) . . ?
O4 Dy1 O2 77.2(3) . . ?
O4 Dy1 N3 147.0(3) . . ?
O5 Dy1 N4 103.1(3) . . ?
O5 Dy1 O2 146.0(3) . . ?
O5 Dy1 N3 74.0(3) . . ?
O5 Dy1 O4 80.3(3) . . ?
O5 Dy1 O6 72.4(3) . . ?
O5 Dy1 O1 142.1(3) . . ?
O3 Dy1 N4 142.7(3) . . ?
O3 Dy1 O2 118.3(3) . . ?
O3 Dy1 N3 81.5(3) . . ?
O3 Dy1 O4 73.0(3) . . ?
O3 Dy1 O5 78.0(3) . . ?
O3 Dy1 O6 140.2(3) . . ?
O3 Dy1 O1 81.6(3) . . ?
O6 Dy1 N4 71.3(3) . . ?
O6 Dy1 O2 77.7(3) . . ?
O6 Dy1 N3 114.1(3) . . ?
O6 Dy1 O4 76.2(3) . . ?
O6 Dy1 O1 137.4(3) . . ?
O1 Dy1 N4 75.4(3) . . ?
O1 Dy1 O2 71.9(3) . . ?
O1 Dy1 N3 71.6(3) . . ?
O1 Dy1 O4 123.3(3) . . ?
C32 S1 C35 91.4(8) . . ?
C40 S2 C43 89.0(9) . . ?
C23 N4 Dy1 118.9(7) . . ?
C27 N4 Dy1 119.9(8) . . ?
C27 N4 C23 120.9(10) . . ?
C31 O2 Dy1 135.1(8) . . ?
C48 C49 H49 121.8 . . ?
C48 C49 C50 116.4(15) . . ?
C50 C49 H49 121.8 . . ?
C21 N3 Dy1 121.1(8) . . ?
C21 N3 C22 117.2(11) . . ?
C22 N3 Dy1 121.1(7) . . ?
C39 O4 Dy1 134.0(8) . . ?
C45 O5 Dy1 133.1(8) . . ?
C37 O3 Dy1 131.4(9) . . ?
C51 S3 C48 88.9(8) . . ?
C47 O6 Dy1 138.2(9) . . ?
C19 C18 C17 124.1(12) . . ?
C22 C18 C17 116.5(12) . . ?
C22 C18 C19 119.4(12) . . ?
O6 C47 C46 123.4(13) . . ?
O6 C47 C48 114.4(12) . . ?
C46 C47 C48 122.2(13) . . ?
N4 C23 C24 121.3(11) . . ?
N4 C23 C22 119.8(10) . . ?
C24 C23 C22 118.9(10) . . ?
N1 C16 C24 127.9(11) . . ?
C17 C16 C24 122.6(11) . . ?
C17 C16 N1 109.5(11) . . ?
C7 C6 C5 117.7(13) . . ?
C1 C6 C7 123.3(12) . . ?
C1 C6 C5 119.0(13) . . ?
O4 C39 C40 114.6(12) . . ?
O4 C39 C38 125.1(12) . . ?
C38 C39 C40 120.1(12) . . ?
C16 C24 C23 116.9(11) . . ?
C25 C24 C23 117.0(11) . . ?
C25 C24 C16 126.1(12) . . ?
C39 C40 S2 120.1(10) . . ?
C39 C40 C41 123.6(12) . . ?
C41 C40 S2 116.2(10) . . ?
C31 C32 S1 119.1(12) . . ?
C33 C32 S1 113.6(12) . . ?
C33 C32 C31 127.3(15) . . ?
N4 C27 H27 118.5 . . ?
N4 C27 C26 123.0(12) . . ?
C26 C27 H27 118.5 . . ?
C29 O1 Dy1 128.7(10) . . ?
C15 N1 C16 103.3(10) . . ?
C16 C17 C18 122.1(12) . . ?
C16 C17 N2 106.0(11) . . ?
N2 C17 C18 131.6(12) . . ?
C17 N2 H2 125.3 . . ?
C15 N2 C17 109.4(11) . . ?
C15 N2 H2 125.3 . . ?
O3 C37 C36 113.2(13) . . ?
O3 C37 C38 127.5(13) . . ?
C38 C37 C36 119.3(13) . . ?
C6 C7 C15 117.8(13) . . ?
C8 C7 C6 120.4(13) . . ?
C8 C7 C15 121.8(14) . . ?
O5 C45 C46 128.4(13) . . ?
O5 C45 C44 112.7(14) . . ?
C46 C45 C44 118.7(15) . . ?
O2 C31 C32 116.5(13) . . ?
O2 C31 C30 124.4(13) . . ?
C30 C31 C32 119.1(14) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
F4 C36 F5 105.2(14) . . ?
F4 C36 C37 113.6(14) . . ?
F4 C36 F6 107.2(14) . . ?
F5 C36 C37 110.0(14) . . ?
F5 C36 F6 108.9(14) . . ?
F6 C36 C37 111.6(14) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 C47 123.0(14) . . ?
C45 C46 H46 118.5 . . ?
C49 C48 S3 111.4(11) . . ?
C49 C48 C47 133.0(11) . . ?
C47 C48 S3 115.6(9) . . ?
C47 C48 S49A 122.1(9) . . ?
C3A C48 C47 125.2(10) . . ?
C3A C48 S49A 112.7(10) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 C39 122.5(13) . . ?
C37 C38 H38 118.7 . . ?
F8 C44 C45 113.5(14) . . ?
F8 C44 F9 95.6(15) . . ?
F9 C44 C45 111.5(12) . . ?
F7 C44 F8 113.5(13) . . ?
F7 C44 C45 116.6(16) . . ?
F7 C44 F9 103.5(14) . . ?
S3 C51 H51 118.9 . . ?
C50 C51 S3 122.2(11) . . ?
C50 C51 H51 118.9 . . ?
C50 C51 H51A 123.3 . . ?
C50 C51 C3A 113.5(13) . . ?
C3A C51 H51A 123.3 . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.5(13) . . ?
C29 C30 H30 119.3 . . ?
N3 C21 H21 117.8 . . ?
N3 C21 C20 124.5(13) . . ?
C20 C21 H21 117.8 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(12) . . ?
C26 C25 H25 119.4 . . ?
C27 C26 H26 121.8 . . ?
C25 C26 C27 116.5(13) . . ?
C25 C26 H26 121.8 . . ?
C11 C9 C8 119.0(18) . . ?
C10 C9 C8 119.0(17) . . ?
C10 C9 C11 121.9(18) . . ?
C33 C34 H34 122.7 . . ?
C35 C34 H34 122.7 . . ?
C35 C34 C33 114.6(16) . . ?
F2 C28 C29 107.2(17) . . ?
F3 C28 F2 109.7(17) . . ?
F3 C28 C29 112.8(16) . . ?
F1 C28 F2 109.9(18) . . ?
F1 C28 F3 106.5(18) . . ?
F1 C28 C29 110.6(16) . . ?
C21 C20 H20 121.5 . . ?
C19 C20 C21 117.1(13) . . ?
C19 C20 H20 121.5 . . ?
C1 C2 H2A 121.9 . . ?
C3 C2 H2A 121.9 . . ?
C3 C2 C1 116.2(16) . . ?
C7 C8 C9 120.8(16) . . ?
C7 C8 C14 119.6(15) . . ?
C14 C8 C9 119.5(16) . . ?
C4 C5 C6 116.0(15) . . ?
C10 C5 C6 116.7(14) . . ?
C10 C5 C4 127.3(14) . . ?
N1 C15 C7 121.5(14) . . ?
N2 C15 N1 111.7(12) . . ?
N2 C15 C7 126.7(15) . . ?
C40 C41 H41 128.6 . . ?
C42 C41 C40 102.7(14) . . ?
C42 C41 H41 128.6 . . ?
C6 C1 C2 121.1(13) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
O1 C29 C30 129.4(14) . . ?
O1 C29 C28 111.8(14) . . ?
C30 C29 C28 118.8(15) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(13) . . ?
C20 C19 H19 120.3 . . ?
C32 C33 C34 108.4(17) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 H33 125.8 . . ?
C9 C11 H11 119.9 . . ?
C12 C11 C9 120(2) . . ?
C12 C11 H11 119.9 . . ?
S2 C43 H43 121.3 . . ?
C42 C43 S2 117.5(15) . . ?
C42 C43 H43 121.3 . . ?
S1 C35 H35 124.1 . . ?
C34 C35 S1 111.8(13) . . ?
C34 C35 H35 124.1 . . ?
C2 C3 H3 117.7 . . ?
C4 C3 C2 124.6(16) . . ?
C4 C3 H3 117.7 . . ?
C5 C4 H4 118.4 . . ?
C3 C4 C5 123.2(15) . . ?
C3 C4 H4 118.4 . . ?
C41 C42 H42 122.7 . . ?
C43 C42 C41 114.5(17) . . ?
C43 C42 H42 122.7 . . ?
C11 C12 H12 115.6 . . ?
C11 C12 C13 129(2) . . ?
C13 C12 H12 115.6 . . ?
C8 C14 H14 122.3 . . ?
C8 C14 C13 115.5(17) . . ?
C13 C14 H14 122.3 . . ?
C12 C13 C14 117.1(19) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 H13 121.5 . . ?
N3 C22 C23 114.7(10) . . ?
C18 C22 N3 122.1(11) . . ?
C18 C22 C23 122.7(11) . . ?
C9 C10 C5 125.3(15) . . ?
C9 C10 H10 117.3 . . ?
C5 C10 H10 117.3 . . ?
C52 C53 H53A 111.4 . . ?
C52 C53 H53B 111.4 . . ?
H53A C53 H53B 109.3 . . ?
O8 C53 C52 102(3) . . ?
O8 C53 H53A 111.4 . . ?
O8 C53 H53B 111.4 . . ?
C49 C50 H50 130.4 . . ?
C51 C50 C49 99.3(14) . . ?
C51 C50 H50 130.4 . . ?
C51 C50 H50A 124.4 . . ?
C51 C50 S49A 111.2(11) . . ?
S49A C50 H50A 124.4 . . ?
C53 O8 H8 110.7 . . ?
H7A O7 H7B 135.1 . . ?
H7A O7 H7B 135.1 . 2_655 ?
H7B O7 H7B 89.9 . 2_655 ?
C48 C3A H3A 126.1 . . ?
C51 C3A C48 107.7(13) . . ?
C51 C3A H3A 126.1 . . ?
C50 S49A C48 95.0(7) . . ?

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 N4 C23 C24 -173.8(10) . . . . ?
Dy1 N4 C23 C22 4.8(15) . . . . ?
Dy1 N4 C27 C26 176.1(11) . . . . ?
Dy1 O2 C31 C32 162.8(9) . . . . ?
Dy1 O2 C31 C30 -14(2) . . . . ?
Dy1 N3 C21 C20 -166.9(13) . . . . ?
Dy1 N3 C22 C18 172.8(10) . . . . ?
Dy1 N3 C22 C23 -14.9(14) . . . . ?
Dy1 O4 C39 C40 -160.1(8) . . . . ?
Dy1 O4 C39 C38 16(2) . . . . ?
Dy1 O5 C45 C46 16(2) . . . . ?
Dy1 O5 C45 C44 -169.0(9) . . . . ?
Dy1 O3 C37 C36 162.7(10) . . . . ?
Dy1 O3 C37 C38 -18(2) . . . . ?
Dy1 O6 C47 C46 5.1(18) . . . . ?
Dy1 O6 C47 C48 -174.1(7) . . . . ?
Dy1 O1 C29 C30 25(2) . . . . ?
Dy1 O1 C29 C28 -152.2(11) . . . . ?
S1 C32 C31 O2 5.7(18) . . . . ?
S1 C32 C31 C30 -177.1(11) . . . . ?
S1 C32 C33 C34 0.3(18) . . . . ?
S2 C40 C41 C42 -0.5(16) . . . . ?
S2 C43 C42 C41 3(2) . . . . ?
N4 C23 C24 C16 178.6(12) . . . . ?
N4 C23 C24 C25 -3(2) . . . . ?
N4 C23 C22 N3 6.4(17) . . . . ?
N4 C23 C22 C18 178.6(13) . . . . ?
N4 C27 C26 C25 -2(2) . . . . ?
O2 C31 C30 C29 -9(2) . . . . ?
N3 C21 C20 C19 -8(3) . . . . ?
O4 C39 C40 S2 -2.5(17) . . . . ?
O4 C39 C40 C41 179.1(12) . . . . ?
O4 C39 C38 C37 6(2) . . . . ?
O5 C45 C46 C47 -5(2) . . . . ?
O5 C45 C44 F8 42.9(19) . . . . ?
O5 C45 C44 F9 -63.7(18) . . . . ?
O5 C45 C44 F7 177.7(13) . . . . ?
O3 C37 C36 F4 173.8(14) . . . . ?
O3 C37 C36 F5 -68.5(18) . . . . ?
O3 C37 C36 F6 52.5(18) . . . . ?
O3 C37 C38 C39 -5(2) . . . . ?
S3 C51 C50 C49 15(3) . . . . ?
O6 C47 C46 C45 -5.4(19) . . . . ?
O6 C47 C48 C49 172(3) . . . . ?
O6 C47 C48 S3 -5.5(15) . . . . ?
O6 C47 C48 C3A -12.6(13) . . . . ?
O6 C47 C48 S49A 163.6(9) . . . . ?
C18 C17 N2 C15 176.5(15) . . . . ?
C47 C48 C3A C51 176.5(11) . . . . ?
C47 C48 S49A C50 -176.7(11) . . . . ?
C23 N4 C27 C26 2(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C16 C24 C25 C26 -178.6(14) . . . . ?
C16 N1 C15 N2 1.4(16) . . . . ?
C16 N1 C15 C7 178.1(13) . . . . ?
C16 C17 N2 C15 3.1(16) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 C14 -176.8(15) . . . . ?
C6 C7 C15 N1 -117.8(15) . . . . ?
C6 C7 C15 N2 58(2) . . . . ?
C6 C5 C4 C3 2(2) . . . . ?
C6 C5 C10 C9 -2(2) . . . . ?
C39 C40 C41 C42 178.0(13) . . . . ?
C24 C23 C22 N3 -175.0(12) . . . . ?
C24 C23 C22 C18 -2.8(19) . . . . ?
C24 C16 N1 C15 -179.5(14) . . . . ?
C24 C16 C17 C18 4(2) . . . . ?
C24 C16 C17 N2 177.9(13) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C40 S2 C43 C42 -2.4(17) . . . . ?
C40 C39 C38 C37 -178.2(13) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C32 S1 C35 C34 3.4(15) . . . . ?
C32 C31 C30 C29 173.7(14) . . . . ?
C27 N4 C23 C24 0(2) . . . . ?
C27 N4 C23 C22 179.0(12) . . . . ?
N1 C16 C24 C23 179.6(13) . . . . ?
N1 C16 C24 C25 1(2) . . . . ?
N1 C16 C17 C18 -176.4(13) . . . . ?
N1 C16 C17 N2 -2.2(15) . . . . ?
C17 C18 C19 C20 178.0(16) . . . . ?
C17 C18 C22 N3 177.2(12) . . . . ?
C17 C18 C22 C23 6(2) . . . . ?
C17 C16 C24 C23 -1(2) . . . . ?
C17 C16 C24 C25 -178.9(14) . . . . ?
C17 C16 N1 C15 0.6(15) . . . . ?
C17 N2 C15 N1 -2.9(18) . . . . ?
C17 N2 C15 C7 -179.3(14) . . . . ?
F2 C28 C29 O1 74.3(19) . . . . ?
F2 C28 C29 C30 -103.5(18) . . . . ?
C7 C6 C5 C4 -178.2(14) . . . . ?
C7 C6 C5 C10 1(2) . . . . ?
C7 C6 C1 C2 175.7(14) . . . . ?
C7 C8 C14 C13 177.0(16) . . . . ?
C31 C32 C33 C34 177.3(15) . . . . ?
C31 C30 C29 O1 3(3) . . . . ?
C31 C30 C29 C28 -179.7(15) . . . . ?
C36 C37 C38 C39 174.2(15) . . . . ?
C46 C47 C48 C49 -7(4) . . . . ?
C46 C47 C48 S3 175.2(10) . . . . ?
C46 C47 C48 C3A 168.2(9) . . . . ?
C46 C47 C48 S49A -15.7(16) . . . . ?
C46 C45 C44 F8 -141.8(15) . . . . ?
C46 C45 C44 F9 111.6(17) . . . . ?
C46 C45 C44 F7 -7(2) . . . . ?
C48 C49 C50 C51 -12(4) . . . . ?
C48 S3 C51 C50 -11.1(13) . . . . ?
C48 C47 C46 C45 173.8(11) . . . . ?
C38 C39 C40 S2 -178.3(11) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C38 C37 C36 F4 -6(2) . . . . ?
C38 C37 C36 F5 112.2(16) . . . . ?
C38 C37 C36 F6 -126.8(15) . . . . ?
C44 C45 C46 C47 -179.7(12) . . . . ?
C51 S3 C48 C49 2(2) . . . . ?
C51 S3 C48 C47 -179.7(9) . . . . ?
C51 C50 S49A C48 0.2(4) . . . . ?
C21 N3 C22 C18 3(2) . . . . ?
C21 N3 C22 C23 174.8(13) . . . . ?
C21 C20 C19 C18 6(3) . . . . ?
C9 C8 C14 C13 -1(3) . . . . ?
C9 C11 C12 C13 0(4) . . . . ?
F3 C28 C29 O1 -164.7(16) . . . . ?
F3 C28 C29 C30 17(3) . . . . ?
F1 C28 C29 O1 -46(2) . . . . ?
F1 C28 C29 C30 136.6(16) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C8 C7 C15 N1 62(2) . . . . ?
C8 C7 C15 N2 -121.4(18) . . . . ?
C8 C9 C11 C12 0(3) . . . . ?
C8 C9 C10 C5 2(3) . . . . ?
C8 C14 C13 C12 1(3) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C5 C6 C7 C15 179.3(13) . . . . ?
C5 C6 C1 C2 -3(2) . . . . ?
C15 C7 C8 C9 -179.4(15) . . . . ?
C15 C7 C8 C14 3(2) . . . . ?
C1 C6 C7 C8 -179.2(15) . . . . ?
C1 C6 C7 C15 1(2) . . . . ?
C1 C6 C5 C4 0(2) . . . . ?
C1 C6 C5 C10 179.7(14) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C19 C18 C17 C16 174.7(15) . . . . ?
C19 C18 C17 N2 2(3) . . . . ?
C19 C18 C22 N3 -4(2) . . . . ?
C19 C18 C22 C23 -175.2(14) . . . . ?
C33 C32 C31 O2 -171.1(15) . . . . ?
C33 C32 C31 C30 6(2) . . . . ?
C33 C34 C35 S1 -4(2) . . . . ?
C11 C9 C8 C7 -177.4(16) . . . . ?
C11 C9 C8 C14 0(3) . . . . ?
C11 C9 C10 C5 177.9(16) . . . . ?
C11 C12 C13 C14 0(4) . . . . ?
C43 S2 C40 C39 -177.0(12) . . . . ?
C43 S2 C40 C41 1.5(12) . . . . ?
C35 S1 C32 C31 -179.3(12) . . . . ?
C35 S1 C32 C33 -2.0(14) . . . . ?
C35 C34 C33 C32 2(2) . . . . ?
C3 C2 C1 C6 3(2) . . . . ?
C4 C5 C10 C9 177.6(17) . . . . ?
C22 N3 C21 C20 3(2) . . . . ?
C22 C18 C17 C16 -6(2) . . . . ?
C22 C18 C17 N2 -178.6(14) . . . . ?
C22 C18 C19 C20 -1(3) . . . . ?
C22 C23 C24 C16 0.0(19) . . . . ?
C22 C23 C24 C25 178.5(12) . . . . ?
C10 C9 C8 C7 -1(3) . . . . ?
C10 C9 C8 C14 176.5(17) . . . . ?
C10 C9 C11 C12 -176(2) . . . . ?
C10 C5 C4 C3 -177.9(17) . . . . ?
C50 C49 C48 S3 6(4) . . . . ?
C50 C49 C48 C47 -171.5(19) . . . . ?
C50 C51 C3A C48 0.1(2) . . . . ?
C3A C48 S49A C50 -0.1(3) . . . . ?
C3A C51 C50 S49A -0.2(4) . . . . ?
S49A C48 C3A C51 0.0(2) . . . . ?

_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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2033641'
loop_
_audit_author_name
_audit_author_address
'Ming Kong'
;Nanjing University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C51 H27 Dy F9 N4 O6 S3), 1.5(H4 O2)'
_chemical_formula_sum            'C102 H60 Dy2 F18 N8 O15 S6'
_chemical_formula_weight         2496.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.6952(11)
_cell_length_b                   19.2367(14)
_cell_length_c                   41.347(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.205(2)
_cell_angle_gamma                90
_cell_volume                     10884.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            46979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7186
_reflns_number_total             12467
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         12467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0921
_refine_ls_restrained_S_all      1.099
_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)+(0.0472P)²+141.3618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2WA of O2W, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups, H2WB of O2W
2. Shared sites
{C11B, S2A}
{C11A, S2B}
3. Uiso/Uaniso restraints and constraints
Uanis(C11B) = Uanis(S2A)
Uanis(C11A) = Uanis(S2B)
4. Others
 Sof(S2B)=Sof(C11B)=Sof(H11B)=1-FVAR(1)
 Sof(S2A)=Sof(C11A)=Sof(H11A)=FVAR(1)
 Fixed Sof: H1WA(0.5) H1WB(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C10(H10), C14(H14), C17(H17), C18(H18),
 C19(H19), C22(H22), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34),
  C43(H43), C42(H42), C41(H41), C40(H40), C45(H45), C47(H47), C48(H48),
 C49(H49), C50(H50), N3(H3A), C11A(H11A), C11B(H11B)
;
_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
C1 C 0.3344(14) 0.4854(8) 0.4351(3) 0.116(5) Uani 1 1 d . . . . .
H1 H 0.310083 0.509164 0.416934 0.139 Uiso 1 1 calc R . . . .
C2 C 0.3828(11) 0.4278(10) 0.4330(3) 0.119(5) Uani 1 1 d . . . . .
H2 H 0.393361 0.406638 0.413264 0.142 Uiso 1 1 calc R . . . .
C3 C 0.4191(9) 0.3987(7) 0.4630(3) 0.088(4) Uani 1 1 d . . . . .
H3 H 0.454331 0.357835 0.466260 0.106 Uiso 1 1 calc R . . . .
C4 C 0.3873(8) 0.4493(6) 0.4877(2) 0.075(3) Uani 1 1 d . . . . .
C5 C 0.4062(8) 0.4423(6) 0.5231(2) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.4650(8) 0.3864(6) 0.5359(3) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.488991 0.353783 0.521633 0.089 Uiso 1 1 calc R . . . .
C7 C 0.4871(8) 0.3793(6) 0.5678(3) 0.074(3) Uani 1 1 d . . . . .
C8 C 0.5525(11) 0.3202(8) 0.5792(4) 0.100(4) Uani 1 1 d . . . . .
C9 C -0.0533(12) 0.6511(8) 0.5335(4) 0.112(5) Uani 1 1 d . . . . .
C10 C -0.1151(11) 0.5967(7) 0.5293(3) 0.106(4) Uani 1 1 d . . . . .
H10 H -0.180157 0.603083 0.522744 0.127 Uiso 1 1 calc R . . A 2
C12 C 0.0395(8) 0.5478(5) 0.5445(2) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.1187(8) 0.5003(6) 0.5558(2) 0.072(3) Uani 1 1 d . . . . .
C14 C 0.1086(8) 0.4284(6) 0.5520(2) 0.074(3) Uani 1 1 d . . . . .
H14 H 0.053413 0.411432 0.540762 0.089 Uiso 1 1 calc R . . . .
C15 C 0.1758(9) 0.3820(5) 0.5640(2) 0.069(3) Uani 1 1 d . . . . .
C16 C 0.1633(11) 0.3055(6) 0.5582(3) 0.092(4) Uani 1 1 d . . . . .
C17 C 0.3344(12) 0.8188(8) 0.5378(4) 0.120(5) Uani 1 1 d . . . . .
H17 H 0.319796 0.844580 0.519186 0.144 Uiso 1 1 calc R . . . .
C18 C 0.3582(11) 0.8465(8) 0.5674(5) 0.119(5) Uani 1 1 d . . . . .
H18 H 0.358282 0.893973 0.571516 0.143 Uiso 1 1 calc R . . . .
C19 C 0.3820(10) 0.7976(6) 0.5904(4) 0.110(5) Uani 1 1 d . . . . .
H19 H 0.401513 0.809024 0.611571 0.132 Uiso 1 1 calc R . . . .
C20 C 0.3744(8) 0.7310(6) 0.5797(3) 0.077(3) Uani 1 1 d . . . . .
C21 C 0.3892(8) 0.6653(5) 0.5958(3) 0.073(3) Uani 1 1 d . . . . .
C22 C 0.4305(8) 0.6648(6) 0.6278(3) 0.079(3) Uani 1 1 d . . . . .
H22 H 0.440987 0.707297 0.638065 0.095 Uiso 1 1 calc R . . . .
C23 C 0.4557(9) 0.6059(6) 0.6443(3) 0.078(3) Uani 1 1 d . . . . .
C24 C 0.4918(14) 0.6111(7) 0.6792(4) 0.110(5) Uani 1 1 d . . . . .
C25 C 0.1842(8) 0.6150(5) 0.6288(3) 0.076(3) Uani 1 1 d . . . . .
H25 H 0.190204 0.634047 0.608331 0.091 Uiso 1 1 calc R . . . .
C26 C 0.1284(8) 0.6501(6) 0.6505(3) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.095064 0.690357 0.644236 0.094 Uiso 1 1 calc R . . . .
C27 C 0.1226(8) 0.6247(5) 0.6816(3) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.085841 0.647748 0.696698 0.089 Uiso 1 1 calc R . . . .
C28 C 0.1715(7) 0.5655(5) 0.6896(2) 0.062(2) Uani 1 1 d . . . . .
C29 C 0.1747(7) 0.5337(5) 0.7212(2) 0.065(3) Uani 1 1 d . . . . .
C30 C 0.2226(8) 0.4729(5) 0.7279(2) 0.066(3) Uani 1 1 d . . . . .
C31 C 0.2701(8) 0.4339(5) 0.7032(2) 0.064(2) Uani 1 1 d . . . . .
C32 C 0.3172(9) 0.3698(5) 0.7084(3) 0.086(4) Uani 1 1 d . . . . .
H32 H 0.318335 0.348729 0.728671 0.103 Uiso 1 1 calc R . . . .
C33 C 0.3606(10) 0.3398(6) 0.6835(3) 0.092(4) Uani 1 1 d . . . . .
H33 H 0.393628 0.297960 0.686631 0.111 Uiso 1 1 calc R . . . .
C34 C 0.3569(10) 0.3706(6) 0.6530(3) 0.090(4) Uani 1 1 d . . . . .
H34 H 0.383580 0.347088 0.635794 0.108 Uiso 1 1 calc R . . . .
C35 C 0.2723(8) 0.4643(5) 0.6727(2) 0.064(2) Uani 1 1 d . . . . .
C36 C 0.2245(7) 0.5293(5) 0.6656(2) 0.060(2) Uani 1 1 d . . . . .
C37 C 0.1518(9) 0.5057(6) 0.7714(2) 0.080(3) Uani 1 1 d . . . . .
C38 C 0.1162(9) 0.5073(6) 0.8047(3) 0.081(3) Uani 1 1 d . . . . .
C43 C -0.0441(11) 0.4018(8) 0.8574(3) 0.105(5) Uani 1 1 d . . . . .
H43 H -0.067256 0.402650 0.878291 0.125 Uiso 1 1 calc R . . . .
C42 C -0.0705(11) 0.3509(9) 0.8378(4) 0.117(5) Uani 1 1 d . . . . .
H42 H -0.111389 0.316392 0.845361 0.141 Uiso 1 1 calc R . . . .
C41 C -0.0390(11) 0.3462(8) 0.8053(4) 0.109(4) Uani 1 1 d . . . . .
H41 H -0.059808 0.310420 0.791563 0.130 Uiso 1 1 calc R . . . .
C40 C 0.0237(9) 0.3974(7) 0.7953(3) 0.087(3) Uani 1 1 d . . . . .
H40 H 0.046180 0.394851 0.774439 0.104 Uiso 1 1 calc R . . . .
C39 C 0.0557(9) 0.4537(6) 0.8151(2) 0.074(3) Uani 1 1 d . . . . .
C44 C 0.0203(10) 0.4563(7) 0.8473(3) 0.088(3) Uani 1 1 d . . . . .
C45 C 0.0438(11) 0.5111(8) 0.8666(3) 0.104(4) Uani 1 1 d . . . . .
H45 H 0.016308 0.513717 0.886774 0.125 Uiso 1 1 calc R . . . .
C46 C 0.1067(11) 0.5633(8) 0.8577(3) 0.098(4) Uani 1 1 d . . . . .
C47 C 0.1289(16) 0.6200(10) 0.8776(4) 0.138(7) Uani 1 1 d . . . . .
H47 H 0.101231 0.622940 0.897733 0.166 Uiso 1 1 calc R . . . .
C48 C 0.1873(17) 0.6688(10) 0.8687(5) 0.154(8) Uani 1 1 d . . . . .
H48 H 0.203278 0.704305 0.883180 0.185 Uiso 1 1 calc R . . . .
C49 C 0.2273(14) 0.6699(9) 0.8379(5) 0.144(6) Uani 1 1 d . . . . .
H49 H 0.267113 0.706627 0.832079 0.172 Uiso 1 1 calc R . . . .
C50 C 0.2077(10) 0.6170(7) 0.8164(4) 0.105(4) Uani 1 1 d . . . . .
H50 H 0.236783 0.615940 0.796427 0.126 Uiso 1 1 calc R . . . .
C51 C 0.1408(9) 0.5627(6) 0.8255(3) 0.080(3) Uani 1 1 d . . . . .
Dy1 Dy 0.33703(4) 0.49642(3) 0.59509(2) 0.06765(18) Uani 1 1 d . . . . .
F1 F 0.6309(7) 0.3424(5) 0.5963(2) 0.141(3) Uani 1 1 d . . . . .
F2 F 0.5036(7) 0.2750(4) 0.5966(2) 0.137(3) Uani 1 1 d . . . . .
F3 F 0.5887(6) 0.2838(4) 0.55439(19) 0.121(3) Uani 1 1 d . . . . .
F4 F 0.1434(9) 0.2708(4) 0.5864(2) 0.157(4) Uani 1 1 d . . . . .
F5 F 0.2425(7) 0.2706(4) 0.5519(3) 0.156(4) Uani 1 1 d . . . . .
F6 F 0.0862(8) 0.2868(4) 0.5391(2) 0.145(4) Uani 1 1 d . . . . .
F7 F 0.5260(8) 0.6722(4) 0.68880(19) 0.146(4) Uani 1 1 d . . . . .
F8 F 0.4279(8) 0.5901(7) 0.6998(2) 0.169(5) Uani 1 1 d . . . . .
F9 F 0.5634(8) 0.5681(5) 0.6864(2) 0.158(4) Uani 1 1 d . . . . .
N1 N 0.2296(6) 0.5562(4) 0.63544(19) 0.068(2) Uani 1 1 d . . . . .
N2 N 0.3161(6) 0.4326(4) 0.64776(19) 0.067(2) Uani 1 1 d . . . . .
N3 N 0.1308(6) 0.5531(4) 0.7486(2) 0.072(2) Uani 1 1 d . . . . .
H3A H 0.095433 0.589597 0.750935 0.086 Uiso 1 1 calc R . . . .
N4 N 0.2081(7) 0.4546(4) 0.75963(19) 0.072(2) Uani 1 1 d . . . . .
O1 O 0.3698(6) 0.4881(3) 0.54044(16) 0.0758(19) Uani 1 1 d . . . . .
O2 O 0.4613(5) 0.4173(3) 0.59143(15) 0.0684(18) Uani 1 1 d . . . . .
O3 O 0.1925(6) 0.5298(4) 0.56845(18) 0.0752(19) Uani 1 1 d . . . . .
O4 O 0.2516(5) 0.3957(4) 0.58171(17) 0.0744(19) Uani 1 1 d . . . . .
O5 O 0.3667(5) 0.6109(4) 0.58098(16) 0.0734(19) Uani 1 1 d . . . . .
O6 O 0.4468(5) 0.5437(4) 0.63414(17) 0.0731(19) Uani 1 1 d . . . . .
O1W O 1.000000 0.6662(6) 0.750000 0.140(6) Uani 1 2 d S T P . .
H1WA H 0.958540 0.699045 0.749280 0.210 Uiso 0.5 1 d R . . . .
H1WB H 0.974250 0.630155 0.758020 0.210 Uiso 0.5 1 d R . . . .
O2W O 0.3239(12) 0.3568(7) 0.7986(3) 0.223(8) Uani 1 1 d . . . . .
H2WA H 0.290194 0.385111 0.787065 0.267 Uiso 1 1 d R . . . .
H2WB H 0.300554 0.354251 0.817345 0.334 Uiso 1 1 d R . . . .
S1 S 0.3185(3) 0.51469(19) 0.47364(9) 0.1154(13) Uani 1 1 d . . . . .
S3 S 0.3353(3) 0.73047(19) 0.53953(8) 0.0972(10) Uani 1 1 d . . . . .
S2A S 0.0597(4) 0.6287(3) 0.54728(15) 0.109(2) Uani 0.546(12) 1 d . . . B 1
C11A C -0.0728(5) 0.5232(3) 0.53602(13) 0.096(2) Uani 0.546(12) 1 d . . . B 1
H11A H -0.101763 0.479439 0.535416 0.115 Uiso 0.546(12) 1 calc R . . B 1
S2B S -0.0728(5) 0.5232(3) 0.53602(13) 0.096(2) Uani 0.454(12) 1 d . . . B 2
C11B C 0.0597(4) 0.6287(3) 0.54728(15) 0.109(2) Uani 0.454(12) 1 d . . . B 2
H11B H 0.114147 0.654400 0.554086 0.131 Uiso 0.454(12) 1 calc R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.295(19) . ?
C1 S1 1.712(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.431(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.488(15) . ?
C4 C5 1.483(14) . ?
C4 S1 1.664(12) . ?
C5 C6 1.432(14) . ?
C5 O1 1.251(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.350(14) . ?
C7 C8 1.511(17) . ?
C7 O2 1.280(12) . ?
C8 F1 1.332(16) . ?
C8 F2 1.326(16) . ?
C8 F3 1.353(14) . ?
C9 C10 1.354(17) . ?
C9 S2A 1.685(16) . ?
C9 C11B 1.685(16) . ?
C10 H10 0.9300 . ?
C10 C11A 1.549(14) . ?
C10 S2B 1.549(14) . ?
C12 C13 1.480(14) . ?
C12 S2A 1.584(11) . ?
C12 C11A 1.634(12) . ?
C12 S2B 1.634(12) . ?
C12 C11B 1.584(11) . ?
C13 C14 1.399(14) . ?
C13 O3 1.256(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(14) . ?
C15 C16 1.500(15) . ?
C15 O4 1.275(12) . ?
C16 F4 1.380(15) . ?
C16 F5 1.310(14) . ?
C16 F6 1.344(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.36(2) . ?
C17 S3 1.700(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(16) . ?
C20 C21 1.439(14) . ?
C20 S3 1.725(11) . ?
C21 C22 1.419(14) . ?
C21 O5 1.245(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(14) . ?
C23 C24 1.511(16) . ?
C23 O6 1.273(12) . ?
C24 F7 1.322(14) . ?
C24 F8 1.306(18) . ?
C24 F9 1.309(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(14) . ?
C25 N1 1.314(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.356(12) . ?
C28 C29 1.444(12) . ?
C28 C36 1.432(12) . ?
C29 C30 1.364(13) . ?
C29 N3 1.356(11) . ?
C30 C31 1.441(12) . ?
C30 N4 1.381(12) . ?
C31 C32 1.404(13) . ?
C31 C35 1.391(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.339(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(14) . ?
C34 H34 0.9300 . ?
C34 N2 1.333(12) . ?
C35 C36 1.437(13) . ?
C35 N2 1.358(11) . ?
C36 N1 1.354(11) . ?
C37 C38 1.481(14) . ?
C37 N3 1.333(12) . ?
C37 N4 1.352(13) . ?
C38 C39 1.400(15) . ?
C38 C51 1.402(15) . ?
C43 H43 0.9300 . ?
C43 C42 1.314(19) . ?
C43 C44 1.444(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.429(19) . ?
C41 H41 0.9300 . ?
C41 C40 1.381(17) . ?
C40 H40 0.9300 . ?
C40 C39 1.417(16) . ?
C39 C44 1.432(14) . ?
C44 C45 1.353(18) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(19) . ?
C46 C47 1.392(19) . ?
C46 C51 1.428(17) . ?
C47 H47 0.9300 . ?
C47 C48 1.29(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.41(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.371(19) . ?
C50 H50 0.9300 . ?
C50 C51 1.449(17) . ?
Dy1 N1 2.542(8) . ?
Dy1 N2 2.526(8) . ?
Dy1 O1 2.326(7) . ?
Dy1 O2 2.293(7) . ?
Dy1 O3 2.319(8) . ?
Dy1 O4 2.319(7) . ?
Dy1 O5 2.318(7) . ?
Dy1 O6 2.346(7) . ?
N3 H3A 0.8600 . ?
O1W H1WA 0.8499 2_756 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8502 2_756 ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8498 . ?
C11A H11A 0.9300 . ?
C11B H11B 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
C2 C1 H1 122.4 . . ?
C2 C1 S1 115.2(12) . . ?
S1 C1 H1 122.4 . . ?
C1 C2 H2 122.0 . . ?
C1 C2 C3 116.0(14) . . ?
C3 C2 H2 122.0 . . ?
C2 C3 H3 128.1 . . ?
C2 C3 C4 103.8(12) . . ?
C4 C3 H3 128.1 . . ?
C3 C4 S1 115.5(8) . . ?
C5 C4 C3 125.1(10) . . ?
C5 C4 S1 119.2(9) . . ?
C6 C5 C4 120.4(10) . . ?
O1 C5 C4 116.3(10) . . ?
O1 C5 C6 123.3(10) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.6(10) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 119.3(11) . . ?
O2 C7 C6 129.0(11) . . ?
O2 C7 C8 111.7(10) . . ?
F1 C8 C7 112.3(12) . . ?
F1 C8 F3 104.9(11) . . ?
F2 C8 C7 110.9(11) . . ?
F2 C8 F1 109.6(13) . . ?
F2 C8 F3 106.2(12) . . ?
F3 C8 C7 112.6(12) . . ?
C10 C9 S2A 113.9(12) . . ?
C10 C9 C11B 113.9(12) . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11A 117.2(13) . . ?
C9 C10 S2B 117.2(13) . . ?
S2B C10 H10 121.4 . . ?
C13 C12 S2A 117.4(9) . . ?
C13 C12 C11A 124.1(9) . . ?
C13 C12 S2B 124.1(9) . . ?
C13 C12 C11B 117.4(9) . . ?
S2A C12 C11A 117.4(7) . . ?
C11B C12 S2B 117.4(7) . . ?
C14 C13 C12 120.5(11) . . ?
O3 C13 C12 114.9(10) . . ?
O3 C13 C14 124.6(10) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123.0(10) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 120.9(11) . . ?
O4 C15 C14 126.8(10) . . ?
O4 C15 C16 112.3(10) . . ?
F4 C16 C15 111.4(10) . . ?
F5 C16 C15 116.4(12) . . ?
F5 C16 F4 96.5(11) . . ?
F5 C16 F6 112.5(11) . . ?
F6 C16 C15 116.1(10) . . ?
F6 C16 F4 101.0(12) . . ?
C18 C17 H17 124.7 . . ?
C18 C17 S3 110.5(11) . . ?
S3 C17 H17 124.7 . . ?
C17 C18 H18 123.2 . . ?
C17 C18 C19 113.6(15) . . ?
C19 C18 H18 123.2 . . ?
C18 C19 H19 123.0 . . ?
C20 C19 C18 113.9(15) . . ?
C20 C19 H19 123.0 . . ?
C19 C20 C21 132.0(12) . . ?
C19 C20 S3 109.7(10) . . ?
C21 C20 S3 118.2(9) . . ?
C22 C21 C20 118.7(10) . . ?
O5 C21 C20 118.9(10) . . ?
O5 C21 C22 122.3(10) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 123.9(10) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C24 119.5(11) . . ?
O6 C23 C22 126.7(11) . . ?
O6 C23 C24 113.6(10) . . ?
F7 C24 C23 116.4(11) . . ?
F8 C24 C23 113.5(13) . . ?
F8 C24 F7 108.6(15) . . ?
F8 C24 F9 100.0(12) . . ?
F9 C24 C23 113.0(15) . . ?
F9 C24 F7 103.9(13) . . ?
C26 C25 H25 118.1 . . ?
N1 C25 H25 118.1 . . ?
N1 C25 C26 123.9(10) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(10) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(9) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C29 125.1(9) . . ?
C27 C28 C36 119.9(9) . . ?
C36 C28 C29 115.0(8) . . ?
C30 C29 C28 123.0(9) . . ?
N3 C29 C28 129.9(9) . . ?
N3 C29 C30 107.0(8) . . ?
C29 C30 C31 122.0(9) . . ?
C29 C30 N4 109.0(9) . . ?
N4 C30 C31 128.6(9) . . ?
C32 C31 C30 124.5(9) . . ?
C35 C31 C30 116.6(9) . . ?
C35 C31 C32 118.8(9) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(10) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(10) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.0 . . ?
N2 C34 C33 121.9(10) . . ?
N2 C34 H34 119.0 . . ?
C31 C35 C36 121.8(9) . . ?
N2 C35 C31 121.8(9) . . ?
N2 C35 C36 116.4(8) . . ?
C28 C36 C35 121.3(8) . . ?
N1 C36 C28 119.8(8) . . ?
N1 C36 C35 118.9(8) . . ?
N3 C37 C38 125.0(10) . . ?
N3 C37 N4 110.8(9) . . ?
N4 C37 C38 124.2(10) . . ?
C39 C38 C37 119.4(11) . . ?
C39 C38 C51 120.2(10) . . ?
C51 C38 C37 120.4(11) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(13) . . ?
C44 C43 H43 119.4 . . ?
C43 C42 H42 118.6 . . ?
C43 C42 C41 122.8(15) . . ?
C41 C42 H42 118.6 . . ?
C42 C41 H41 121.7 . . ?
C40 C41 C42 116.7(14) . . ?
C40 C41 H41 121.7 . . ?
C41 C40 H40 118.1 . . ?
C41 C40 C39 123.7(12) . . ?
C39 C40 H40 118.1 . . ?
C38 C39 C40 123.9(10) . . ?
C38 C39 C44 119.0(11) . . ?
C40 C39 C44 117.1(11) . . ?
C39 C44 C43 118.5(13) . . ?
C45 C44 C43 121.8(13) . . ?
C45 C44 C39 119.6(12) . . ?
C44 C45 H45 118.5 . . ?
C44 C45 C46 123.0(12) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C47 122.5(15) . . ?
C45 C46 C51 118.1(12) . . ?
C47 C46 C51 119.0(16) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(18) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 118.8 . . ?
C47 C48 C49 122.4(17) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(18) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.8 . . ?
C49 C50 C51 118.4(15) . . ?
C51 C50 H50 120.8 . . ?
C38 C51 C46 119.8(12) . . ?
C38 C51 C50 121.9(12) . . ?
C46 C51 C50 118.0(12) . . ?
N2 Dy1 N1 64.3(2) . . ?
O1 Dy1 N1 143.8(3) . . ?
O1 Dy1 N2 146.8(2) . . ?
O1 Dy1 O6 123.5(3) . . ?
O2 Dy1 N1 142.5(2) . . ?
O2 Dy1 N2 81.0(2) . . ?
O2 Dy1 O1 73.7(2) . . ?
O2 Dy1 O3 140.8(2) . . ?
O2 Dy1 O4 78.4(3) . . ?
O2 Dy1 O5 118.4(3) . . ?
O2 Dy1 O6 81.1(2) . . ?
O3 Dy1 N1 71.4(3) . . ?
O3 Dy1 N2 114.9(3) . . ?
O3 Dy1 O1 75.6(3) . . ?
O3 Dy1 O6 137.1(3) . . ?
O4 Dy1 N1 103.6(3) . . ?
O4 Dy1 N2 74.2(3) . . ?
O4 Dy1 O1 79.9(2) . . ?
O4 Dy1 O3 72.8(3) . . ?
O4 Dy1 O6 142.4(2) . . ?
O5 Dy1 N1 81.2(2) . . ?
O5 Dy1 N2 134.9(2) . . ?
O5 Dy1 O1 77.2(2) . . ?
O5 Dy1 O3 76.8(2) . . ?
O5 Dy1 O4 145.6(3) . . ?
O5 Dy1 O6 72.0(2) . . ?
O6 Dy1 N1 75.2(3) . . ?
O6 Dy1 N2 71.7(3) . . ?
C25 N1 C36 118.7(9) . . ?
C25 N1 Dy1 122.3(7) . . ?
C36 N1 Dy1 118.8(6) . . ?
C34 N2 C35 118.2(9) . . ?
C34 N2 Dy1 121.0(7) . . ?
C35 N2 Dy1 120.4(6) . . ?
C29 N3 H3A 126.0 . . ?
C37 N3 C29 108.1(8) . . ?
C37 N3 H3A 126.0 . . ?
C37 N4 C30 105.1(8) . . ?
C5 O1 Dy1 134.4(7) . . ?
C7 O2 Dy1 131.1(7) . . ?
C13 O3 Dy1 137.0(7) . . ?
C15 O4 Dy1 134.6(7) . . ?
C21 O5 Dy1 135.8(7) . . ?
C23 O6 Dy1 130.0(7) . . ?
H1WA O1W H1WA 83.8 . 2_756 ?
H1WA O1W H1WB 109.5 2_756 2_756 ?
H1WA O1W H1WB 151.6 . 2_756 ?
H1WA O1W H1WB 109.5 . . ?
H1WB O1W H1WA 151.6 . 2_756 ?
H1WB O1W H1WB 70.9 . 2_756 ?
H2WA O2W H2WB 109.5 . . ?
C4 S1 C1 89.2(7) . . ?
C17 S3 C20 92.1(7) . . ?
C12 S2A C9 94.1(7) . . ?
C10 C11A C12 96.7(7) . . ?
C10 C11A H11A 131.7 . . ?
C12 C11A H11A 131.7 . . ?
C10 S2B C12 96.7(7) . . ?
C9 C11B H11B 132.9 . . ?
C12 C11B C9 94.1(7) . . ?
C12 C11B H11B 132.9 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 1.826
0 2 0 2.117
-1 1 1 1.877
1 1 1 1.906
0 0 2 0.986
1 1 2 2.102
0 0 4 1.972
-6 0 8 9.665
0 0 8 3.946
1 1 19 9.641

_platon_squeeze_details          
;
TITL a_a.res in C2/c
CELL   13.6952   19.2367   41.3470     90.00     92.21     90.00
SPGR C2/c
# Solvent Accessible Volume =      1297
# Electrons Found in S.A.V. =       171
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.893 0.053 0.352 !       2.88 eA-3
C102 1.000 0.188 0.254 !       2.56 eA-3
Q103 0.699 0.467 0.406 !       1.49 eA-3
Q104 0.265 0.238 0.214 !       1.46 eA-3
Q105 0.737 0.293 0.687 !       1.28 eA-3
C106 0.219 0.219 0.759 !       1.13 eA-3
Q107 0.050 0.404 0.018 !       0.96 eA-3
Q108 0.688 0.499 0.478 !       0.87 eA-3
Q109 0.953 0.403 0.354 !       0.78 eA-3
Q110 0.815 0.435 0.671 !       0.78 eA-3
Q111 0.202 0.083 0.118 !       0.75 eA-3
Q112 0.530 0.418 0.154 !       0.73 eA-3
C113 0.193 0.260 0.830 !       0.72 eA-3
Q114 0.237 0.144 0.154 !       0.72 eA-3
Q115 0.762 0.161 0.330 !       0.71 eA-3
Q116 0.249 0.359 0.787 !       0.71 eA-3
Q117 0.688 0.208 0.276 !       0.71 eA-3
Q118 0.547 0.140 0.256 !       0.71 eA-3
Q119 0.764 0.375 0.662 !       0.71 eA-3
Q120 0.484 0.459 0.712 !       0.70 eA-3
Q121 0.714 0.249 0.373 !       0.70 eA-3
Q122 0.652 0.060 0.452 !       0.69 eA-3
Q123 0.043 0.061 0.608 !       0.69 eA-3
Q124 0.218 0.082 0.907 !       0.69 eA-3
Q125 0.300 0.291 0.452 !       0.68 eA-3
Q126 0.529 0.094 0.265 !       0.68 eA-3
Q127 0.374 0.041 0.276 !       0.68 eA-3
Q128 0.517 0.129 0.033 !       0.67 eA-3
Q129 0.390 0.505 0.608 !       0.67 eA-3
Q130 0.597 0.062 0.532 !       0.65 eA-3
Q131 0.846 0.240 0.126 !       0.65 eA-3
C132 1.000 0.058 0.253 !       0.64 eA-3
Q133 0.379 0.468 0.093 !       0.63 eA-3
Q134 0.121 0.247 0.453 !       0.63 eA-3
Q135 0.169 0.218 0.439 !       0.62 eA-3
Q136 0.797 0.115 0.330 !       0.62 eA-3
Q137 0.563 0.468 0.390 !       0.62 eA-3
Q138 0.015 0.468 0.215 !       0.62 eA-3
Q139 0.958 0.329 0.990 !       0.62 eA-3
Q140 0.345 0.307 0.471 !       0.61 eA-3
Q141 0.357 0.265 0.756 !       0.61 eA-3
Q142 0.312 0.499 0.567 !       0.61 eA-3
Q143 0.249 0.042 0.400 !       0.61 eA-3
Q144 0.491 0.455 0.077 !       0.61 eA-3
C145 0.218 0.258 0.250 !       0.61 eA-3
Q146 0.154 0.452 0.976 !       0.61 eA-3
Q147 0.767 0.023 0.431 !       0.61 eA-3
Q148 0.755 0.361 0.304 !       0.61 eA-3
Q149 0.706 0.288 0.212 !       0.61 eA-3
Q150 0.068 0.163 0.749 !       0.61 eA-3
Q151 0.176 0.255 0.225 !       0.61 eA-3
Q152 0.825 0.090 0.776 !       0.60 eA-3
Q153 0.173 0.361 0.811 !       0.60 eA-3
Q154 0.496 0.107 0.936 !       0.60 eA-3
Q155 0.227 0.140 0.063 !       0.60 eA-3
Q156 0.784 0.190 0.880 !       0.60 eA-3
Q157 0.593 0.457 0.897 !       0.60 eA-3
Q158 0.093 0.957 0.897 !       0.60 eA-3
Q159 0.987 0.452 0.540 !       0.59 eA-3
Q160 0.295 0.138 0.564 !       0.59 eA-3
Q161 0.503 0.288 0.721 !       0.59 eA-3
Q162 0.984 0.191 0.445 !       0.59 eA-3
Q163 0.932 0.035 0.444 !       0.59 eA-3
Q164 0.745 0.112 0.648 !       0.59 eA-3
Q165 0.045 0.100 0.646 !       0.58 eA-3
Q166 0.657 0.339 0.061 !       0.58 eA-3
Q167 0.885 0.379 0.183 !       0.58 eA-3
Q168 0.615 0.121 0.817 !       0.58 eA-3
Q169 0.611 0.384 0.647 !       0.58 eA-3
Q170 0.075 0.403 0.773 !       0.58 eA-3
Q171 0.202 0.142 0.834 !       0.57 eA-3
Q172 0.129 0.331 0.781 !       0.57 eA-3
C173 0.364 0.262 0.215 !       0.57 eA-3
Q174 0.482 0.419 0.110 !       0.57 eA-3
Q175 0.440 0.421 0.571 !       0.57 eA-3
Q176 0.738 0.400 0.225 !       0.57 eA-3
Q177 0.721 0.361 0.007 !       0.57 eA-3
Q178 0.471 0.470 0.592 !       0.57 eA-3
Q179 0.597 0.310 0.244 !       0.57 eA-3
Q180 0.562 0.137 0.328 !       0.56 eA-3
Q181 0.736 0.139 0.461 !       0.56 eA-3
Q182 0.284 0.498 0.119 !       0.56 eA-3
Q183 0.352 0.346 0.476 !       0.56 eA-3
Q184 0.433 0.412 0.047 !       0.56 eA-3
Q185 0.706 0.200 0.208 !       0.56 eA-3
Q186 0.513 0.030 0.289 !       0.56 eA-3
Q187 0.301 0.374 0.807 !       0.55 eA-3
Q188 0.112 0.042 0.383 !       0.55 eA-3
Q189 0.294 0.186 0.557 !       0.55 eA-3
Q190 0.219 0.203 0.144 !       0.55 eA-3
Q191 0.795 0.327 0.179 !       0.54 eA-3
Q192 0.729 0.095 0.266 !       0.54 eA-3
Q193 0.792 0.125 0.843 !       0.54 eA-3
Q194 0.032 0.029 0.475 !       0.54 eA-3
Q195 0.472 0.050 0.381 !       0.54 eA-3
Q196 0.861 0.424 0.435 !       0.54 eA-3
Q197 0.754 0.021 0.353 !       0.54 eA-3
Q198 0.909 0.345 0.234 !       0.54 eA-3
Q199 0.172 0.096 0.432 !       0.54 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.068 0.250 65 7 ' '
2 0.000 0.773 0.250 184 19 ' '
3 0.000 0.932 0.750 66 7 ' '
4 0.000 0.227 0.750 184 18 ' '
5 0.172 0.052 0.143 37 9 ' '
6 0.172 0.948 0.643 38 9 ' '
7 0.500 0.273 0.250 184 19 ' '
8 0.500 0.727 0.750 185 18 ' '
9 0.330 0.552 0.356 37 9 ' '
10 0.330 0.448 0.856 38 9 ' '
11 0.500 0.568 0.250 64 7 ' '
12 0.500 0.432 0.750 65 7 ' '
13 0.672 0.552 0.143 37 9 ' '
14 0.672 0.448 0.643 38 9 ' '
15 0.828 0.052 0.357 37 9 ' '
16 0.828 0.948 0.857 37 9 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
