# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_FPR841_2
_database_code_depnum_ccdc_archive 'CCDC 1830437'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes 1 - CNRS, UMR6226, Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2018-03-16 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C67 H50 Cl2 Dy2 F36 O16 S4'
_chemical_formula_sum            'C67 H50 Cl2 Dy2 F36 O16 S4'
_chemical_formula_weight         2319.21
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.323(2)
_cell_length_b                   22.995(3)
_cell_length_c                   18.325(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.943(4)
_cell_angle_gamma                90
_cell_volume                     8531.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9001
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.13
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4536
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.816

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0407
_diffrn_reflns_av_uneti/neti     0.0385
_diffrn_reflns_number            80378
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.957
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             19494
_reflns_number_gt                14811
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0664P)²+38.7766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19494
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.142

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .RES file .............................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
S S 0.1246 0.1234 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5980(2) 0.5429(2) 0.2459(3) 0.0232(9) Uani 1 1 d . . . . .
C2 C 0.5666(2) 0.48971(19) 0.2416(3) 0.0214(9) Uani 1 1 d . . . . .
C3 C 0.6044(2) 0.43428(19) 0.2213(3) 0.0243(10) Uani 1 1 d . . . . .
C4 C 0.5665(3) 0.3770(2) 0.2230(3) 0.0323(12) Uani 1 1 d . . . . .
H4A H 0.5266 0.3793 0.1891 0.048 Uiso 1 1 calc R U . . .
H4B H 0.5945 0.3451 0.2083 0.048 Uiso 1 1 calc R U . . .
H4C H 0.5541 0.3699 0.2727 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6658(3) 0.4261(2) 0.2762(4) 0.0380(13) Uani 1 1 d . . . . .
H5A H 0.6926 0.4616 0.2778 0.057 Uiso 1 1 calc R U . . .
H5B H 0.6517 0.4181 0.3250 0.057 Uiso 1 1 calc R U . . .
H5C H 0.6921 0.3934 0.2605 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6242(3) 0.4402(2) 0.1413(3) 0.0371(13) Uani 1 1 d . . . . .
H6A H 0.6522 0.4746 0.1376 0.056 Uiso 1 1 calc R U . . .
H6B H 0.5842 0.4444 0.1077 0.056 Uiso 1 1 calc R U . . .
H6C H 0.6484 0.4054 0.1282 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5054(2) 0.5995(2) 0.2880(3) 0.0226(9) Uani 1 1 d . . . . .
C8 C 0.4795(3) 0.6587(2) 0.3141(3) 0.0318(12) Uani 1 1 d . . . . .
C9 C 0.5246(4) 0.6783(3) 0.3814(4) 0.0522(17) Uani 1 1 d . . . . .
H9A H 0.5705 0.6789 0.3690 0.078 Uiso 1 1 calc R U . . .
H9B H 0.5116 0.7173 0.3961 0.078 Uiso 1 1 calc R U . . .
H9C H 0.5203 0.6511 0.4218 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4090(3) 0.6585(3) 0.3365(5) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.3787 0.6462 0.2949 0.093 Uiso 1 1 calc R U . . .
H10B H 0.4058 0.6315 0.3774 0.093 Uiso 1 1 calc R U . . .
H10C H 0.3972 0.6978 0.3516 0.093 Uiso 1 1 calc R U . . .
C11 C 0.4816(4) 0.7029(3) 0.2512(4) 0.0511(17) Uani 1 1 d . . . . .
H11A H 0.5263 0.7043 0.2351 0.077 Uiso 1 1 calc R U . . .
H11B H 0.4504 0.6910 0.2101 0.077 Uiso 1 1 calc R U . . .
H11C H 0.4694 0.7415 0.2683 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5707(2) 0.5969(2) 0.2669(3) 0.0228(9) Uani 1 1 d . . . . .
C13 C 0.4708(2) 0.5466(2) 0.2802(3) 0.0224(9) Uani 1 1 d . . . . .
C14 C 0.4995(2) 0.49344(19) 0.2575(3) 0.0208(9) Uani 1 1 d . . . . .
C15 C 0.3770(2) 0.4700(2) 0.2693(3) 0.0240(10) Uani 1 1 d . . . . .
C16 C 0.3131(2) 0.4409(2) 0.2685(3) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.3092(2) 0.3804(2) 0.2662(3) 0.0320(12) Uani 1 1 d . . . . .
H17 H 0.3483 0.3579 0.2649 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2486(3) 0.3530(2) 0.2658(3) 0.0329(12) Uani 1 1 d . . . . .
H18 H 0.2462 0.3117 0.2649 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1949(2) 0.4464(2) 0.2684(4) 0.0349(13) Uani 1 1 d . . . . .
H19 H 0.1558 0.4688 0.2698 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2554(2) 0.4736(2) 0.2681(3) 0.0345(12) Uani 1 1 d . . . . .
H20 H 0.2577 0.5149 0.2676 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1914(2) 0.3856(2) 0.2666(3) 0.0287(11) Uani 1 1 d . . . . .
C22 C 0.1272(2) 0.3563(2) 0.2648(3) 0.0281(11) Uani 1 1 d . . . . .
C23 C 0.0339(2) 0.28025(19) 0.2462(3) 0.0221(9) Uani 1 1 d . . . . .
C24 C 0.0075(2) 0.3282(2) 0.2829(3) 0.0236(9) Uani 1 1 d . . . . .
C25 C -0.0569(2) 0.32807(19) 0.3076(3) 0.0214(9) Uani 1 1 d . . . . .
C26 C -0.0873(2) 0.3834(2) 0.3414(3) 0.0285(11) Uani 1 1 d . . . . .
C27 C -0.0823(3) 0.4353(3) 0.2894(5) 0.0541(18) Uani 1 1 d . . . . .
H27A H -0.1049 0.4258 0.2415 0.081 Uiso 1 1 calc R U . . .
H27B H -0.1031 0.4694 0.3097 0.081 Uiso 1 1 calc R U . . .
H27C H -0.0357 0.4436 0.2839 0.081 Uiso 1 1 calc R U . . .
C28 C -0.1617(3) 0.3787(3) 0.3511(4) 0.0408(14) Uani 1 1 d . . . . .
H28A H -0.1850 0.3642 0.3056 0.061 Uiso 1 1 calc R U . . .
H28B H -0.1789 0.4171 0.3625 0.061 Uiso 1 1 calc R U . . .
H28C H -0.1685 0.3517 0.3912 0.061 Uiso 1 1 calc R U . . .
C29 C -0.0527(3) 0.3961(3) 0.4172(4) 0.0509(17) Uani 1 1 d . . . . .
H29A H -0.0567 0.3622 0.4490 0.076 Uiso 1 1 calc R U . . .
H29B H -0.0058 0.4042 0.4127 0.076 Uiso 1 1 calc R U . . .
H29C H -0.0732 0.4299 0.4385 0.076 Uiso 1 1 calc R U . . .
C30 C -0.0868(2) 0.2745(2) 0.3005(3) 0.0244(10) Uani 1 1 d . . . . .
C31 C -0.0609(2) 0.2246(2) 0.2646(3) 0.0229(9) Uani 1 1 d . . . . .
C32 C -0.0008(2) 0.22781(19) 0.2318(3) 0.0227(9) Uani 1 1 d . . . . .
C33 C 0.0231(2) 0.1741(2) 0.1910(3) 0.0277(11) Uani 1 1 d . . . . .
C34 C -0.0322(3) 0.1504(3) 0.1370(4) 0.0426(14) Uani 1 1 d . . . . .
H34A H -0.0459 0.1805 0.1010 0.064 Uiso 1 1 calc R U . . .
H34B H -0.0162 0.1163 0.1118 0.064 Uiso 1 1 calc R U . . .
H34C H -0.0700 0.1392 0.1638 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0442(4) 0.1271(3) 0.2469(4) 0.0555(19) Uani 1 1 d . . . . .
H35A H 0.0796 0.1421 0.2815 0.083 Uiso 1 1 calc R U . . .
H35B H 0.0064 0.1159 0.2736 0.083 Uiso 1 1 calc R U . . .
H35C H 0.0602 0.0930 0.2216 0.083 Uiso 1 1 calc R U . . .
C36 C 0.0802(3) 0.1866(3) 0.1438(5) 0.062(2) Uani 1 1 d . . . . .
H36A H 0.0668 0.2167 0.1078 0.094 Uiso 1 1 calc R U . . .
H36B H 0.1187 0.2000 0.1751 0.094 Uiso 1 1 calc R U . . .
H36C H 0.0915 0.1510 0.1183 0.094 Uiso 1 1 calc R U . . .
C37 C 0.5675(5) 0.5972(3) 0.0040(4) 0.067(3) Uani 1 1 d . . . . .
C38 C 0.5975(3) 0.6396(2) 0.0622(3) 0.0366(12) Uani 1 1 d . . . . .
C39 C 0.5718(3) 0.6949(2) 0.0631(3) 0.0347(12) Uani 1 1 d . . . . .
H39 H 0.5341 0.7046 0.0311 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6001(3) 0.7367(2) 0.1104(3) 0.0292(11) Uani 1 1 d . . . . .
C41 C 0.5720(3) 0.7988(3) 0.1034(3) 0.0412(14) Uani 1 1 d . . . . .
C42 C 0.8226(4) 0.5216(3) 0.0789(5) 0.0579(19) Uani 1 1 d . . . . .
C43 C 0.8044(3) 0.5805(3) 0.1086(3) 0.0380(13) Uani 1 1 d . . . . .
C44 C 0.8290(3) 0.6293(3) 0.0754(3) 0.0407(13) Uani 1 1 d . . . . .
H44 H 0.8524 0.6249 0.0330 0.049 Uiso 1 1 calc R U . . .
C45 C 0.8197(3) 0.6842(3) 0.1036(3) 0.0360(12) Uani 1 1 d . . . . .
C46 C 0.8571(3) 0.7342(3) 0.0696(3) 0.0458(15) Uani 1 1 d . . . . .
C47 C 0.7073(3) 0.7755(3) 0.4086(4) 0.0448(15) Uani 1 1 d . . . . .
C48 C 0.7244(3) 0.7188(2) 0.3706(3) 0.0329(12) Uani 1 1 d . . . . .
C49 C 0.7413(3) 0.6704(3) 0.4135(3) 0.0385(13) Uani 1 1 d . . . . .
H49 H 0.7382 0.6720 0.4649 0.046 Uiso 1 1 calc R U . . .
C50 C 0.7626(3) 0.6196(2) 0.3820(3) 0.0370(13) Uani 1 1 d . . . . .
C51 C 0.7886(4) 0.5692(3) 0.4325(4) 0.0582(19) Uani 1 1 d . . . . .
C52 C -0.2551(3) 0.2853(3) 0.1201(4) 0.0448(15) Uani 1 1 d . . . . .
C53 C -0.2382(3) 0.2261(2) 0.1547(3) 0.0346(12) Uani 1 1 d . . . . .
C54 C -0.2221(3) 0.1803(2) 0.1094(3) 0.0359(12) Uani 1 1 d . . . . .
H54 H -0.2169 0.1873 0.0591 0.043 Uiso 1 1 calc R U . . .
C55 C -0.2138(3) 0.1248(2) 0.1373(3) 0.0324(11) Uani 1 1 d . . . . .
C56 C -0.2075(3) 0.0747(3) 0.0834(3) 0.0446(15) Uani 1 1 d . . . . .
C57 C -0.3570(4) 0.0576(3) 0.4143(4) 0.0533(18) Uani 1 1 d . . . . .
C58 C -0.3231(3) 0.1139(3) 0.3896(3) 0.0365(13) Uani 1 1 d . . . . .
C59 C -0.3451(3) 0.1656(3) 0.4167(3) 0.0424(14) Uani 1 1 d . . . . .
H59 H -0.3814 0.1654 0.4461 0.051 Uiso 1 1 calc R U . . .
C60 C -0.3152(3) 0.2181(3) 0.4018(3) 0.0351(12) Uani 1 1 d . . . . .
C61 C -0.3464(3) 0.2749(3) 0.4250(3) 0.0442(15) Uani 1 1 d . . . . .
C62 C -0.0622(4) 0.1744(3) 0.5318(4) 0.0522(8) Uani 1 1 d . . . . .
C63 C -0.0931(4) 0.1440(3) 0.4644(4) 0.0522(8) Uani 1 1 d . . . . .
C64 C -0.0644(4) 0.0925(3) 0.4446(4) 0.0522(8) Uani 1 1 d . . . . .
H64 H -0.0256 0.0789 0.4720 0.063 Uiso 1 1 calc R U . . .
C65 C -0.0917(4) 0.0600(3) 0.3845(4) 0.0522(8) Uani 1 1 d . . . . .
C66 C -0.0606(4) 0.0008(3) 0.3719(4) 0.0522(8) Uani 1 1 d . . . . .
C67 C 0.4157(11) 0.0016(8) 0.0517(8) 0.189(9) Uani 1 1 d . . . . .
H67A H 0.3807 0.0045 0.0859 0.227 Uiso 1 1 calc R U . . .
H67B H 0.4556 0.0202 0.0762 0.227 Uiso 1 1 calc R U . . .
S1 S 0.38715(6) 0.53974(5) 0.29500(7) 0.0261(3) Uani 1 1 d . . . . .
S2 S 0.44436(6) 0.43608(5) 0.24477(7) 0.0256(3) Uani 1 1 d . . . . .
S3 S 0.11532(6) 0.29093(5) 0.22530(8) 0.0275(3) Uani 1 1 d . . . . .
S4 S 0.06227(6) 0.38486(5) 0.30161(8) 0.0290(3) Uani 1 1 d . . . . .
O1 O 0.66258(16) 0.55095(15) 0.2300(2) 0.0297(8) Uani 1 1 d . . . . .
H1 H 0.6744 0.5227 0.2052 0.045 Uiso 1 1 calc R U . . .
O2 O 0.60920(17) 0.64216(15) 0.2659(2) 0.0297(8) Uani 1 1 d . . . . .
O3 O 0.6454(2) 0.61915(16) 0.1023(2) 0.0387(9) Uani 1 1 d . . . . .
O4 O 0.64726(18) 0.73159(15) 0.1584(2) 0.0315(8) Uani 1 1 d . . . . .
O5 O 0.76921(19) 0.57892(17) 0.1611(2) 0.0369(9) Uani 1 1 d . . . . .
O6 O 0.78655(18) 0.69845(17) 0.1554(2) 0.0335(8) Uani 1 1 d . . . . .
O7 O 0.72168(18) 0.72249(15) 0.3017(2) 0.0307(8) Uani 1 1 d . . . . .
O8 O 0.76424(19) 0.60846(16) 0.3155(2) 0.0361(9) Uani 1 1 d . . . . .
O9 O -0.14542(18) 0.25975(16) 0.3275(2) 0.0356(9) Uani 1 1 d . . . . .
H9 H -0.1626 0.2895 0.3443 0.053 Uiso 1 1 calc R U . . .
O10 O -0.09596(18) 0.17770(15) 0.2654(2) 0.0314(8) Uani 1 1 d . . . . .
O11 O -0.2425(2) 0.22452(17) 0.2219(2) 0.0409(9) Uani 1 1 d . . . . .
O12 O -0.21354(19) 0.10863(16) 0.2032(2) 0.0337(8) Uani 1 1 d . . . . .
O13 O -0.27842(19) 0.10583(17) 0.3487(2) 0.0379(9) Uani 1 1 d . . . . .
O14 O -0.26424(19) 0.22476(17) 0.3690(2) 0.0358(9) Uani 1 1 d . . . . .
O15 O -0.1416(2) 0.16940(19) 0.4325(2) 0.0447(10) Uani 1 1 d . . . . .
O16 O -0.13823(19) 0.07283(16) 0.3402(2) 0.0331(8) Uani 1 1 d . . . . .
Dy1 Dy 0.70327(2) 0.64985(2) 0.21243(2) 0.02407(7) Uani 1 1 d . . . . .
Dy2 Dy -0.19177(2) 0.16232(2) 0.31262(2) 0.02561(7) Uani 1 1 d . . . . .
F1 F 0.5524(3) 0.54705(18) 0.0333(3) 0.0812(16) Uani 1 1 d . . . . .
F2 F 0.5139(4) 0.6170(2) -0.0332(4) 0.135(3) Uani 1 1 d . . . . .
F3 F 0.6104(4) 0.5857(2) -0.0446(3) 0.107(2) Uani 1 1 d . . . . .
F4 F 0.6187(2) 0.83572(16) 0.0839(3) 0.0639(12) Uani 1 1 d . . . . .
F5 F 0.5203(2) 0.80364(18) 0.0537(2) 0.0662(12) Uani 1 1 d . . . . .
F6 F 0.55217(18) 0.81698(15) 0.1666(2) 0.0474(9) Uani 1 1 d . . . . .
F10 F 0.8608(2) 0.7288(2) -0.0022(2) 0.0583(11) Uani 1 1 d . . . . .
F11 F 0.9192(2) 0.7371(2) 0.1000(2) 0.0758(15) Uani 1 1 d . . . . .
F12 F 0.8293(3) 0.78581(19) 0.0801(2) 0.0699(13) Uani 1 1 d . . . . .
F13 F 0.6489(2) 0.7956(2) 0.3813(3) 0.0720(13) Uani 1 1 d . . . . .
F14 F 0.7058(2) 0.77022(19) 0.4813(2) 0.0630(11) Uani 1 1 d . . . . .
F15 F 0.7521(2) 0.81636(16) 0.3974(2) 0.0553(10) Uani 1 1 d . . . . .
F16 F 0.7549(3) 0.5215(2) 0.4179(3) 0.0957(18) Uani 1 1 d . . . . .
F17 F 0.8500(3) 0.5548(3) 0.4198(4) 0.106(2) Uani 1 1 d . . . . .
F18 F 0.7875(4) 0.5805(2) 0.5020(3) 0.117(3) Uani 1 1 d . . . . .
F19 F -0.3203(2) 0.29548(19) 0.1195(3) 0.0655(12) Uani 1 1 d . . . . .
F20 F -0.2404(2) 0.28986(17) 0.0505(2) 0.0568(10) Uani 1 1 d . . . . .
F21 F -0.2245(3) 0.32789(17) 0.1575(2) 0.0668(13) Uani 1 1 d . . . . .
F22 F -0.2617(2) 0.0421(2) 0.0788(3) 0.0745(14) Uani 1 1 d . . . . .
F23 F -0.1970(3) 0.09209(19) 0.0161(2) 0.0775(15) Uani 1 1 d . . . . .
F24 F -0.1577(2) 0.03962(17) 0.1055(2) 0.0638(11) Uani 1 1 d . . . . .
F25 F -0.3312(3) 0.0101(2) 0.3879(3) 0.097(2) Uani 1 1 d . . . . .
F26 F -0.4192(3) 0.0550(3) 0.3864(3) 0.104(2) Uani 1 1 d . . . . .
F27 F -0.3549(3) 0.0528(2) 0.4841(2) 0.0879(18) Uani 1 1 d . . . . .
F28 F -0.3794(2) 0.2690(2) 0.4844(2) 0.0779(15) Uani 1 1 d . . . . .
F29 F -0.3022(2) 0.3165(2) 0.4397(3) 0.0689(13) Uani 1 1 d . . . . .
F30 F -0.3886(2) 0.29467(19) 0.3715(2) 0.0606(11) Uani 1 1 d . . . . .
F34 F -0.1042(3) -0.04211(18) 0.3770(3) 0.0809(15) Uani 1 1 d . . . . .
F35 F -0.0094(3) -0.0121(3) 0.4185(3) 0.117(3) Uani 1 1 d . . . . .
F36 F -0.0414(2) -0.00214(19) 0.3038(3) 0.0650(12) Uani 1 1 d . . . . .
Cl1 Cl 0.4329(3) -0.06865(19) 0.0431(3) 0.203(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3925(4) 0.0407(3) -0.0188(3) 0.220(3) Uani 1 1 d . . . . .
F7A F 0.7734(12) 0.5054(8) 0.0261(12) 0.1041(18) Uani 0.314(6) 1 d . . P A 1
F8A F 0.8035(14) 0.4732(9) 0.1228(13) 0.1041(18) Uani 0.314(6) 1 d . . P A 1
F9A F 0.8860(12) 0.5090(8) 0.0901(13) 0.1041(18) Uani 0.314(6) 1 d . . P A 1
F7 F 0.7768(6) 0.4837(4) 0.0796(6) 0.1041(18) Uani 0.686(6) 1 d . . P A 2
F8 F 0.8520(5) 0.5211(3) 0.0211(5) 0.1041(18) Uani 0.686(6) 1 d . . P A 2
F9 F 0.8645(6) 0.4952(4) 0.1312(5) 0.1041(18) Uani 0.686(6) 1 d . . P A 2
F32A F -0.0973(7) 0.1840(7) 0.5816(7) 0.100(2) Uani 0.490(7) 1 d . . P B 3
F31A F -0.0430(7) 0.2319(5) 0.5093(7) 0.100(2) Uani 0.490(7) 1 d . . P B 3
F33A F -0.0055(12) 0.1531(7) 0.5598(10) 0.100(2) Uani 0.490(7) 1 d . . P B 3
F31 F -0.0924(7) 0.2230(6) 0.5493(7) 0.100(2) Uani 0.510(7) 1 d . . P B 4
F32 F 0.0001(12) 0.1711(7) 0.5437(10) 0.100(2) Uani 0.510(7) 1 d . . P B 4
F33 F -0.0893(7) 0.1415(6) 0.5943(6) 0.100(2) Uani 0.510(7) 1 d . . P B 4



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 1.380(6) . ?
C1 O1 1.382(5) . ?
C1 C12 1.425(6) . ?
C2 C14 1.422(6) . ?
C2 C3 1.550(6) . ?
C3 C4 1.527(6) . ?
C3 C5 1.545(7) . ?
C3 C6 1.560(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C13 1.407(6) . ?
C7 C12 1.416(6) . ?
C7 C8 1.550(6) . ?
C8 C10 1.523(8) . ?
C8 C9 1.538(9) . ?
C8 C11 1.541(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O2 1.303(5) . ?
C13 C14 1.431(6) . ?
C13 S1 1.751(5) . ?
C14 S2 1.733(4) . ?
C15 C16 1.459(6) . ?
C15 S2 1.670(5) . ?
C15 S1 1.679(5) . ?
C16 C20 1.392(7) . ?
C16 C17 1.394(7) . ?
C17 C18 1.383(7) . ?
C17 H17 0.9500 . ?
C18 C21 1.384(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(7) . ?
C19 C21 1.400(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.466(6) . ?
C22 S4 1.668(5) . ?
C22 S3 1.677(5) . ?
C23 C32 1.411(6) . ?
C23 C24 1.421(6) . ?
C23 S3 1.748(5) . ?
C24 C25 1.422(6) . ?
C24 S4 1.728(5) . ?
C25 C30 1.374(6) . ?
C25 C26 1.566(6) . ?
C26 C29 1.530(8) . ?
C26 C27 1.535(8) . ?
C26 C28 1.541(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O9 1.372(6) . ?
C30 C31 1.445(6) . ?
C31 O10 1.293(6) . ?
C31 C32 1.408(6) . ?
C32 C33 1.545(6) . ?
C33 C35 1.526(8) . ?
C33 C34 1.532(8) . ?
C33 C36 1.532(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 F2 1.315(9) . ?
C37 F1 1.320(9) . ?
C37 F3 1.326(11) . ?
C37 C38 1.533(8) . ?
C38 O3 1.259(7) . ?
C38 C39 1.376(8) . ?
C39 C40 1.384(8) . ?
C39 H39 0.9500 . ?
C40 O4 1.249(6) . ?
C40 C41 1.540(7) . ?
C41 F6 1.326(7) . ?
C41 F5 1.335(7) . ?
C41 F4 1.344(7) . ?
C42 F8 1.262(11) . ?
C42 F7 1.275(12) . ?
C42 F9A 1.32(3) . ?
C42 F9 1.367(13) . ?
C42 F7A 1.38(3) . ?
C42 F8A 1.45(2) . ?
C42 C43 1.517(9) . ?
C43 O5 1.249(7) . ?
C43 C44 1.391(9) . ?
C44 C45 1.382(9) . ?
C44 H44 0.9500 . ?
C45 O6 1.255(7) . ?
C45 C46 1.541(8) . ?
C46 F10 1.329(7) . ?
C46 F12 1.335(8) . ?
C46 F11 1.337(7) . ?
C47 F13 1.331(7) . ?
C47 F15 1.336(8) . ?
C47 F14 1.342(8) . ?
C47 C48 1.533(8) . ?
C48 O7 1.262(7) . ?
C48 C49 1.389(8) . ?
C49 C50 1.388(8) . ?
C49 H49 0.9500 . ?
C50 O8 1.248(7) . ?
C50 C51 1.548(9) . ?
C51 F18 1.302(9) . ?
C51 F16 1.309(9) . ?
C51 F17 1.330(10) . ?
C52 F21 1.319(7) . ?
C52 F20 1.339(7) . ?
C52 F19 1.344(8) . ?
C52 C53 1.528(8) . ?
C53 O11 1.244(7) . ?
C53 C54 1.397(8) . ?
C54 C55 1.379(8) . ?
C54 H54 0.9500 . ?
C55 O12 1.262(7) . ?
C55 C56 1.531(8) . ?
C56 F22 1.328(8) . ?
C56 F24 1.329(8) . ?
C56 F23 1.331(7) . ?
C57 F27 1.281(7) . ?
C57 F25 1.320(9) . ?
C57 F26 1.324(9) . ?
C57 C58 1.550(8) . ?
C58 O13 1.240(7) . ?
C58 C59 1.379(9) . ?
C59 C60 1.389(9) . ?
C59 H59 0.9500 . ?
C60 O14 1.251(6) . ?
C60 C61 1.529(8) . ?
C61 F29 1.324(8) . ?
C61 F30 1.325(7) . ?
C61 F28 1.333(7) . ?
C62 F32A 1.226(15) . ?
C62 F32 1.27(2) . ?
C62 F33A 1.32(2) . ?
C62 F31 1.328(15) . ?
C62 F31A 1.450(15) . ?
C62 C63 1.507(10) . ?
C62 F33 1.515(16) . ?
C63 O15 1.247(8) . ?
C63 C64 1.383(9) . ?
C64 C65 1.405(9) . ?
C64 H64 0.9500 . ?
C65 O16 1.228(8) . ?
C65 C66 1.529(9) . ?
C66 F35 1.321(8) . ?
C66 F34 1.334(9) . ?
C66 F36 1.340(8) . ?
C67 Cl2 1.612(14) . ?
C67 Cl1 1.662(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
O1 H1 0.8400 . ?
O2 Dy1 2.229(3) . ?
O3 Dy1 2.355(4) . ?
O4 Dy1 2.370(4) . ?
O5 Dy1 2.357(4) . ?
O6 Dy1 2.347(3) . ?
O7 Dy1 2.345(4) . ?
O8 Dy1 2.368(4) . ?
O9 H9 0.8400 . ?
O10 Dy2 2.226(3) . ?
O11 Dy2 2.361(4) . ?
O12 Dy2 2.364(4) . ?
O13 Dy2 2.329(3) . ?
O14 Dy2 2.358(4) . ?
O15 Dy2 2.347(4) . ?
O16 Dy2 2.362(4) . ?

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 O1 123.3(4) . . ?
C2 C1 C12 126.8(4) . . ?
O1 C1 C12 109.9(4) . . ?
C1 C2 C14 112.4(4) . . ?
C1 C2 C3 120.5(4) . . ?
C14 C2 C3 127.1(4) . . ?
C4 C3 C5 105.2(4) . . ?
C4 C3 C2 116.2(4) . . ?
C5 C3 C2 109.5(4) . . ?
C4 C3 C6 105.4(4) . . ?
C5 C3 C6 111.3(4) . . ?
C2 C3 C6 109.1(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C7 C12 114.1(4) . . ?
C13 C7 C8 127.7(4) . . ?
C12 C7 C8 118.2(4) . . ?
C10 C8 C9 107.1(5) . . ?
C10 C8 C11 106.9(6) . . ?
C9 C8 C11 110.7(5) . . ?
C10 C8 C7 115.7(4) . . ?
C9 C8 C7 108.0(5) . . ?
C11 C8 C7 108.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C7 123.3(4) . . ?
O2 C12 C1 116.3(4) . . ?
C7 C12 C1 120.4(4) . . ?
C7 C13 C14 123.7(4) . . ?
C7 C13 S1 123.1(4) . . ?
C14 C13 S1 113.2(3) . . ?
C2 C14 C13 122.2(4) . . ?
C2 C14 S2 123.2(3) . . ?
C13 C14 S2 114.5(3) . . ?
C16 C15 S2 122.2(4) . . ?
C16 C15 S1 121.9(4) . . ?
S2 C15 S1 116.0(3) . . ?
C20 C16 C17 119.5(4) . . ?
C20 C16 C15 120.1(4) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C21 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C21 C18 H18 120.0 . . ?
C20 C19 C21 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C21 C19 H19 120.2 . . ?
C19 C20 C16 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C16 C20 H20 119.8 . . ?
C18 C21 C19 120.0(4) . . ?
C18 C21 C22 119.8(4) . . ?
C19 C21 C22 120.1(4) . . ?
C21 C22 S4 122.9(4) . . ?
C21 C22 S3 121.1(4) . . ?
S4 C22 S3 116.0(3) . . ?
C32 C23 C24 123.3(4) . . ?
C32 C23 S3 123.2(4) . . ?
C24 C23 S3 113.4(3) . . ?
C23 C24 C25 122.9(4) . . ?
C23 C24 S4 114.6(3) . . ?
C25 C24 S4 122.2(4) . . ?
C30 C25 C24 112.5(4) . . ?
C30 C25 C26 125.4(4) . . ?
C24 C25 C26 122.0(4) . . ?
C29 C26 C27 111.4(5) . . ?
C29 C26 C28 106.8(5) . . ?
C27 C26 C28 104.1(5) . . ?
C29 C26 C25 110.3(4) . . ?
C27 C26 C25 109.6(4) . . ?
C28 C26 C25 114.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O9 C30 C25 125.3(4) . . ?
O9 C30 C31 109.2(4) . . ?
C25 C30 C31 125.5(4) . . ?
O10 C31 C32 123.2(4) . . ?
O10 C31 C30 115.8(4) . . ?
C32 C31 C30 121.0(4) . . ?
C31 C32 C23 113.8(4) . . ?
C31 C32 C33 119.0(4) . . ?
C23 C32 C33 127.0(4) . . ?
C35 C33 C34 109.3(5) . . ?
C35 C33 C36 109.2(6) . . ?
C34 C33 C36 104.6(5) . . ?
C35 C33 C32 108.9(5) . . ?
C34 C33 C32 110.6(4) . . ?
C36 C33 C32 114.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F2 C37 F1 107.6(8) . . ?
F2 C37 F3 106.5(7) . . ?
F1 C37 F3 106.8(6) . . ?
F2 C37 C38 113.7(6) . . ?
F1 C37 C38 111.4(6) . . ?
F3 C37 C38 110.5(7) . . ?
O3 C38 C39 127.9(5) . . ?
O3 C38 C37 114.1(5) . . ?
C39 C38 C37 117.9(5) . . ?
C38 C39 C40 120.7(5) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
O4 C40 C39 128.9(5) . . ?
O4 C40 C41 113.7(5) . . ?
C39 C40 C41 117.4(5) . . ?
F6 C41 F5 106.9(5) . . ?
F6 C41 F4 107.9(5) . . ?
F5 C41 F4 107.3(5) . . ?
F6 C41 C40 111.0(5) . . ?
F5 C41 C40 113.5(5) . . ?
F4 C41 C40 110.0(5) . . ?
F8 C42 F7 113.7(9) . . ?
F8 C42 F9 105.9(8) . . ?
F7 C42 F9 95.8(8) . . ?
F9A C42 F7A 133.4(13) . . ?
F9A C42 F8A 92.9(14) . . ?
F7A C42 F8A 88.3(15) . . ?
F8 C42 C43 117.1(7) . . ?
F7 C42 C43 113.9(6) . . ?
F9A C42 C43 113.9(11) . . ?
F9 C42 C43 107.5(7) . . ?
F7A C42 C43 107.9(9) . . ?
F8A C42 C43 113.8(9) . . ?
O5 C43 C44 127.7(6) . . ?
O5 C43 C42 115.1(6) . . ?
C44 C43 C42 117.2(5) . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
O6 C45 C44 128.4(5) . . ?
O6 C45 C46 115.2(5) . . ?
C44 C45 C46 116.3(5) . . ?
F10 C46 F12 106.8(5) . . ?
F10 C46 F11 106.6(5) . . ?
F12 C46 F11 107.0(6) . . ?
F10 C46 C45 113.6(5) . . ?
F12 C46 C45 112.1(5) . . ?
F11 C46 C45 110.4(5) . . ?
F13 C47 F15 107.2(6) . . ?
F13 C47 F14 108.0(5) . . ?
F15 C47 F14 106.9(5) . . ?
F13 C47 C48 110.8(5) . . ?
F15 C47 C48 110.2(5) . . ?
F14 C47 C48 113.6(5) . . ?
O7 C48 C49 127.5(5) . . ?
O7 C48 C47 113.8(5) . . ?
C49 C48 C47 118.7(5) . . ?
C50 C49 C48 120.5(6) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
O8 C50 C49 128.0(6) . . ?
O8 C50 C51 113.1(5) . . ?
C49 C50 C51 118.9(6) . . ?
F18 C51 F16 108.2(7) . . ?
F18 C51 F17 108.4(7) . . ?
F16 C51 F17 103.8(7) . . ?
F18 C51 C50 113.7(6) . . ?
F16 C51 C50 111.1(6) . . ?
F17 C51 C50 111.0(6) . . ?
F21 C52 F20 107.7(5) . . ?
F21 C52 F19 107.2(5) . . ?
F20 C52 F19 106.2(5) . . ?
F21 C52 C53 111.5(5) . . ?
F20 C52 C53 113.8(5) . . ?
F19 C52 C53 110.2(5) . . ?
O11 C53 C54 127.3(5) . . ?
O11 C53 C52 113.9(5) . . ?
C54 C53 C52 118.8(5) . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
O12 C55 C54 128.2(5) . . ?
O12 C55 C56 113.7(5) . . ?
C54 C55 C56 118.1(5) . . ?
F22 C56 F24 106.4(5) . . ?
F22 C56 F23 108.0(6) . . ?
F24 C56 F23 106.6(5) . . ?
F22 C56 C55 110.5(5) . . ?
F24 C56 C55 111.3(5) . . ?
F23 C56 C55 113.6(5) . . ?
F27 C57 F25 108.3(7) . . ?
F27 C57 F26 109.2(6) . . ?
F25 C57 F26 102.5(6) . . ?
F27 C57 C58 112.7(6) . . ?
F25 C57 C58 112.6(5) . . ?
F26 C57 C58 111.0(6) . . ?
O13 C58 C59 128.5(5) . . ?
O13 C58 C57 114.7(6) . . ?
C59 C58 C57 116.7(5) . . ?
C58 C59 C60 121.2(5) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
O14 C60 C59 126.5(6) . . ?
O14 C60 C61 114.2(5) . . ?
C59 C60 C61 119.2(5) . . ?
F29 C61 F30 106.7(6) . . ?
F29 C61 F28 106.7(6) . . ?
F30 C61 F28 107.6(5) . . ?
F29 C61 C60 112.5(5) . . ?
F30 C61 C60 110.2(5) . . ?
F28 C61 C60 112.9(6) . . ?
F32A C62 F33A 108.8(12) . . ?
F32 C62 F31 118.9(11) . . ?
F32A C62 F31A 103.5(10) . . ?
F33A C62 F31A 101.7(11) . . ?
F32A C62 C63 117.8(9) . . ?
F32 C62 C63 116.9(10) . . ?
F33A C62 C63 115.9(10) . . ?
F31 C62 C63 114.8(7) . . ?
F31A C62 C63 107.0(7) . . ?
F32 C62 F33 105.3(11) . . ?
F31 C62 F33 91.8(9) . . ?
C63 C62 F33 103.7(7) . . ?
O15 C63 C64 127.8(7) . . ?
O15 C63 C62 115.1(6) . . ?
C64 C63 C62 117.1(6) . . ?
C63 C64 C65 120.9(7) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
O16 C65 C64 128.4(6) . . ?
O16 C65 C66 114.8(6) . . ?
C64 C65 C66 116.8(6) . . ?
F35 C66 F34 106.3(7) . . ?
F35 C66 F36 108.3(6) . . ?
F34 C66 F36 106.0(6) . . ?
F35 C66 C65 114.6(6) . . ?
F34 C66 C65 111.2(6) . . ?
F36 C66 C65 110.1(6) . . ?
Cl2 C67 Cl1 121.0(10) . . ?
Cl2 C67 H67A 107.1 . . ?
Cl1 C67 H67A 107.1 . . ?
Cl2 C67 H67B 107.1 . . ?
Cl1 C67 H67B 107.1 . . ?
H67A C67 H67B 106.8 . . ?
C15 S1 C13 98.0(2) . . ?
C15 S2 C14 98.2(2) . . ?
C22 S3 C23 97.8(2) . . ?
C22 S4 C24 98.1(2) . . ?
C1 O1 H1 109.5 . . ?
C12 O2 Dy1 127.5(3) . . ?
C38 O3 Dy1 133.7(4) . . ?
C40 O4 Dy1 132.9(3) . . ?
C43 O5 Dy1 132.2(4) . . ?
C45 O6 Dy1 131.8(4) . . ?
C48 O7 Dy1 129.8(3) . . ?
C50 O8 Dy1 129.8(4) . . ?
C30 O9 H9 109.5 . . ?
C31 O10 Dy2 129.7(3) . . ?
C53 O11 Dy2 130.7(4) . . ?
C55 O12 Dy2 129.9(3) . . ?
C58 O13 Dy2 134.4(4) . . ?
C60 O14 Dy2 135.3(4) . . ?
C63 O15 Dy2 132.0(4) . . ?
C65 O16 Dy2 131.6(4) . . ?
O2 Dy1 O7 80.88(13) . . ?
O2 Dy1 O6 155.78(13) . . ?
O7 Dy1 O6 83.89(13) . . ?
O2 Dy1 O3 88.23(14) . . ?
O7 Dy1 O3 148.13(13) . . ?
O6 Dy1 O3 94.99(14) . . ?
O2 Dy1 O5 131.22(13) . . ?
O7 Dy1 O5 135.14(14) . . ?
O6 Dy1 O5 72.26(13) . . ?
O3 Dy1 O5 73.13(14) . . ?
O2 Dy1 O8 91.57(14) . . ?
O7 Dy1 O8 71.86(13) . . ?
O6 Dy1 O8 101.46(14) . . ?
O3 Dy1 O8 138.73(13) . . ?
O5 Dy1 O8 76.32(14) . . ?
O2 Dy1 O4 81.21(13) . . ?
O7 Dy1 O4 76.62(13) . . ?
O6 Dy1 O4 77.00(13) . . ?
O3 Dy1 O4 72.13(13) . . ?
O5 Dy1 O4 130.64(14) . . ?
O8 Dy1 O4 148.41(13) . . ?
O10 Dy2 O13 155.08(13) . . ?
O10 Dy2 O15 91.66(15) . . ?
O13 Dy2 O15 92.92(16) . . ?
O10 Dy2 O14 132.36(13) . . ?
O13 Dy2 O14 72.50(14) . . ?
O15 Dy2 O14 77.59(15) . . ?
O10 Dy2 O11 88.49(15) . . ?
O13 Dy2 O11 104.05(15) . . ?
O15 Dy2 O11 138.17(14) . . ?
O14 Dy2 O11 71.82(14) . . ?
O10 Dy2 O16 79.59(13) . . ?
O13 Dy2 O16 78.41(14) . . ?
O15 Dy2 O16 72.86(14) . . ?
O14 Dy2 O16 136.94(13) . . ?
O11 Dy2 O16 147.50(13) . . ?
O10 Dy2 O12 81.91(13) . . ?
O13 Dy2 O12 81.89(13) . . ?
O15 Dy2 O12 149.87(14) . . ?
O14 Dy2 O12 127.68(14) . . ?
O11 Dy2 O12 71.39(14) . . ?
O16 Dy2 O12 77.02(13) . . ?

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
O1 C1 C2 C14 -177.3(4) . . . . ?
C12 C1 C2 C14 2.9(7) . . . . ?
O1 C1 C2 C3 2.7(7) . . . . ?
C12 C1 C2 C3 -177.1(5) . . . . ?
C1 C2 C3 C4 176.1(5) . . . . ?
C14 C2 C3 C4 -3.9(7) . . . . ?
C1 C2 C3 C5 57.1(6) . . . . ?
C14 C2 C3 C5 -122.9(5) . . . . ?
C1 C2 C3 C6 -65.0(6) . . . . ?
C14 C2 C3 C6 115.0(5) . . . . ?
C13 C7 C8 C10 2.5(9) . . . . ?
C12 C7 C8 C10 -179.7(6) . . . . ?
C13 C7 C8 C9 122.5(6) . . . . ?
C12 C7 C8 C9 -59.7(6) . . . . ?
C13 C7 C8 C11 -117.5(6) . . . . ?
C12 C7 C8 C11 60.3(6) . . . . ?
C13 C7 C12 O2 175.6(5) . . . . ?
C8 C7 C12 O2 -2.5(7) . . . . ?
C13 C7 C12 C1 -5.0(7) . . . . ?
C8 C7 C12 C1 176.9(5) . . . . ?
C2 C1 C12 O2 -178.8(5) . . . . ?
O1 C1 C12 O2 1.4(6) . . . . ?
C2 C1 C12 C7 1.7(8) . . . . ?
O1 C1 C12 C7 -178.1(4) . . . . ?
C12 C7 C13 C14 3.8(7) . . . . ?
C8 C7 C13 C14 -178.3(5) . . . . ?
C12 C7 C13 S1 -174.3(4) . . . . ?
C8 C7 C13 S1 3.6(8) . . . . ?
C1 C2 C14 C13 -4.1(7) . . . . ?
C3 C2 C14 C13 175.9(5) . . . . ?
C1 C2 C14 S2 171.2(4) . . . . ?
C3 C2 C14 S2 -8.8(7) . . . . ?
C7 C13 C14 C2 0.8(8) . . . . ?
S1 C13 C14 C2 179.2(4) . . . . ?
C7 C13 C14 S2 -174.8(4) . . . . ?
S1 C13 C14 S2 3.5(5) . . . . ?
S2 C15 C16 C20 -161.1(5) . . . . ?
S1 C15 C16 C20 18.8(7) . . . . ?
S2 C15 C16 C17 17.2(7) . . . . ?
S1 C15 C16 C17 -162.9(4) . . . . ?
C20 C16 C17 C18 -2.0(9) . . . . ?
C15 C16 C17 C18 179.7(5) . . . . ?
C16 C17 C18 C21 0.9(9) . . . . ?
C21 C19 C20 C16 -2.1(9) . . . . ?
C17 C16 C20 C19 2.6(9) . . . . ?
C15 C16 C20 C19 -179.0(5) . . . . ?
C17 C18 C21 C19 -0.4(9) . . . . ?
C17 C18 C21 C22 178.9(6) . . . . ?
C20 C19 C21 C18 1.0(9) . . . . ?
C20 C19 C21 C22 -178.2(6) . . . . ?
C18 C21 C22 S4 151.9(5) . . . . ?
C19 C21 C22 S4 -28.9(8) . . . . ?
C18 C21 C22 S3 -27.7(8) . . . . ?
C19 C21 C22 S3 151.5(5) . . . . ?
C32 C23 C24 C25 -1.0(8) . . . . ?
S3 C23 C24 C25 -177.5(4) . . . . ?
C32 C23 C24 S4 174.3(4) . . . . ?
S3 C23 C24 S4 -2.2(5) . . . . ?
C23 C24 C25 C30 7.9(7) . . . . ?
S4 C24 C25 C30 -167.1(4) . . . . ?
C23 C24 C25 C26 -174.2(5) . . . . ?
S4 C24 C25 C26 10.8(7) . . . . ?
C30 C25 C26 C29 106.7(6) . . . . ?
C24 C25 C26 C29 -70.9(6) . . . . ?
C30 C25 C26 C27 -130.2(6) . . . . ?
C24 C25 C26 C27 52.2(7) . . . . ?
C30 C25 C26 C28 -13.7(8) . . . . ?
C24 C25 C26 C28 168.7(5) . . . . ?
C24 C25 C30 O9 172.0(5) . . . . ?
C26 C25 C30 O9 -5.8(8) . . . . ?
C24 C25 C30 C31 -6.9(7) . . . . ?
C26 C25 C30 C31 175.3(5) . . . . ?
O9 C30 C31 O10 -0.6(6) . . . . ?
C25 C30 C31 O10 178.4(5) . . . . ?
O9 C30 C31 C32 179.9(4) . . . . ?
C25 C30 C31 C32 -1.1(8) . . . . ?
O10 C31 C32 C23 -171.5(5) . . . . ?
C30 C31 C32 C23 8.1(7) . . . . ?
O10 C31 C32 C33 3.3(7) . . . . ?
C30 C31 C32 C33 -177.2(5) . . . . ?
C24 C23 C32 C31 -7.1(7) . . . . ?
S3 C23 C32 C31 169.0(4) . . . . ?
C24 C23 C32 C33 178.6(5) . . . . ?
S3 C23 C32 C33 -5.2(7) . . . . ?
C31 C32 C33 C35 -70.4(6) . . . . ?
C23 C32 C33 C35 103.6(6) . . . . ?
C31 C32 C33 C34 49.7(6) . . . . ?
C23 C32 C33 C34 -136.3(5) . . . . ?
C31 C32 C33 C36 167.3(6) . . . . ?
C23 C32 C33 C36 -18.7(8) . . . . ?
F2 C37 C38 O3 174.2(8) . . . . ?
F1 C37 C38 O3 52.4(9) . . . . ?
F3 C37 C38 O3 -66.1(8) . . . . ?
F2 C37 C38 C39 -8.2(11) . . . . ?
F1 C37 C38 C39 -130.0(7) . . . . ?
F3 C37 C38 C39 111.4(7) . . . . ?
O3 C38 C39 C40 2.4(10) . . . . ?
C37 C38 C39 C40 -174.7(6) . . . . ?
C38 C39 C40 O4 -3.7(9) . . . . ?
C38 C39 C40 C41 174.9(5) . . . . ?
O4 C40 C41 F6 -57.6(7) . . . . ?
C39 C40 C41 F6 123.5(6) . . . . ?
O4 C40 C41 F5 -178.0(5) . . . . ?
C39 C40 C41 F5 3.1(8) . . . . ?
O4 C40 C41 F4 61.8(6) . . . . ?
C39 C40 C41 F4 -117.1(6) . . . . ?
F8 C42 C43 O5 172.6(8) . . . . ?
F7 C42 C43 O5 36.3(11) . . . . ?
F9A C42 C43 O5 -112.8(13) . . . . ?
F9 C42 C43 O5 -68.5(9) . . . . ?
F7A C42 C43 O5 88.3(11) . . . . ?
F8A C42 C43 O5 -8.0(16) . . . . ?
F8 C42 C43 C44 -8.1(12) . . . . ?
F7 C42 C43 C44 -144.3(9) . . . . ?
F9A C42 C43 C44 66.6(14) . . . . ?
F9 C42 C43 C44 110.9(8) . . . . ?
F7A C42 C43 C44 -92.3(11) . . . . ?
F8A C42 C43 C44 171.4(14) . . . . ?
O5 C43 C44 C45 5.2(10) . . . . ?
C42 C43 C44 C45 -174.0(6) . . . . ?
C43 C44 C45 O6 -5.5(10) . . . . ?
C43 C44 C45 C46 171.6(6) . . . . ?
O6 C45 C46 F10 -145.4(6) . . . . ?
C44 C45 C46 F10 37.1(8) . . . . ?
O6 C45 C46 F12 -24.3(7) . . . . ?
C44 C45 C46 F12 158.2(5) . . . . ?
O6 C45 C46 F11 94.9(7) . . . . ?
C44 C45 C46 F11 -82.6(7) . . . . ?
F13 C47 C48 O7 53.9(7) . . . . ?
F15 C47 C48 O7 -64.5(6) . . . . ?
F14 C47 C48 O7 175.7(5) . . . . ?
F13 C47 C48 C49 -126.7(6) . . . . ?
F15 C47 C48 C49 114.9(6) . . . . ?
F14 C47 C48 C49 -4.9(8) . . . . ?
O7 C48 C49 C50 4.9(9) . . . . ?
C47 C48 C49 C50 -174.4(5) . . . . ?
C48 C49 C50 O8 -6.6(10) . . . . ?
C48 C49 C50 C51 173.0(6) . . . . ?
O8 C50 C51 F18 179.7(7) . . . . ?
C49 C50 C51 F18 0.0(10) . . . . ?
O8 C50 C51 F16 -58.0(9) . . . . ?
C49 C50 C51 F16 122.4(7) . . . . ?
O8 C50 C51 F17 57.1(8) . . . . ?
C49 C50 C51 F17 -122.6(7) . . . . ?
F21 C52 C53 O11 47.9(8) . . . . ?
F20 C52 C53 O11 169.9(5) . . . . ?
F19 C52 C53 O11 -71.0(7) . . . . ?
F21 C52 C53 C54 -134.2(6) . . . . ?
F20 C52 C53 C54 -12.2(8) . . . . ?
F19 C52 C53 C54 107.0(6) . . . . ?
O11 C53 C54 C55 4.9(10) . . . . ?
C52 C53 C54 C55 -172.7(6) . . . . ?
C53 C54 C55 O12 -6.3(10) . . . . ?
C53 C54 C55 C56 170.2(6) . . . . ?
O12 C55 C56 F22 68.8(7) . . . . ?
C54 C55 C56 F22 -108.2(6) . . . . ?
O12 C55 C56 F24 -49.3(7) . . . . ?
C54 C55 C56 F24 133.7(6) . . . . ?
O12 C55 C56 F23 -169.7(6) . . . . ?
C54 C55 C56 F23 13.3(9) . . . . ?
F27 C57 C58 O13 123.8(7) . . . . ?
F25 C57 C58 O13 1.0(9) . . . . ?
F26 C57 C58 O13 -113.3(7) . . . . ?
F27 C57 C58 C59 -54.8(9) . . . . ?
F25 C57 C58 C59 -177.7(6) . . . . ?
F26 C57 C58 C59 68.1(8) . . . . ?
O13 C58 C59 C60 -2.6(10) . . . . ?
C57 C58 C59 C60 175.8(6) . . . . ?
C58 C59 C60 O14 -5.8(10) . . . . ?
C58 C59 C60 C61 172.5(6) . . . . ?
O14 C60 C61 F29 -31.0(7) . . . . ?
C59 C60 C61 F29 150.5(6) . . . . ?
O14 C60 C61 F30 87.9(7) . . . . ?
C59 C60 C61 F30 -90.6(7) . . . . ?
O14 C60 C61 F28 -151.8(6) . . . . ?
C59 C60 C61 F28 29.7(8) . . . . ?
F32A C62 C63 O15 58.3(13) . . . . ?
F32 C62 C63 O15 -144.0(11) . . . . ?
F33A C62 C63 O15 -170.3(11) . . . . ?
F31 C62 C63 O15 2.2(13) . . . . ?
F31A C62 C63 O15 -57.6(10) . . . . ?
F33 C62 C63 O15 100.7(9) . . . . ?
F32A C62 C63 C64 -122.5(12) . . . . ?
F32 C62 C63 C64 35.1(13) . . . . ?
F33A C62 C63 C64 8.9(14) . . . . ?
F31 C62 C63 C64 -178.7(10) . . . . ?
F31A C62 C63 C64 121.5(9) . . . . ?
F33 C62 C63 C64 -80.2(10) . . . . ?
O15 C63 C64 C65 -3.9(13) . . . . ?
C62 C63 C64 C65 177.1(7) . . . . ?
C63 C64 C65 O16 5.7(13) . . . . ?
C63 C64 C65 C66 -173.9(7) . . . . ?
O16 C65 C66 F35 178.1(7) . . . . ?
C64 C65 C66 F35 -2.1(11) . . . . ?
O16 C65 C66 F34 -61.3(8) . . . . ?
C64 C65 C66 F34 118.4(7) . . . . ?
O16 C65 C66 F36 55.8(9) . . . . ?
C64 C65 C66 F36 -124.5(7) . . . . ?
C16 C15 S1 C13 -177.9(4) . . . . ?
S2 C15 S1 C13 2.0(3) . . . . ?
C7 C13 S1 C15 175.1(4) . . . . ?
C14 C13 S1 C15 -3.3(4) . . . . ?
C16 C15 S2 C14 179.6(4) . . . . ?
S1 C15 S2 C14 -0.4(3) . . . . ?
C2 C14 S2 C15 -177.6(4) . . . . ?
C13 C14 S2 C15 -2.0(4) . . . . ?
C21 C22 S3 C23 177.0(5) . . . . ?
S4 C22 S3 C23 -2.7(4) . . . . ?
C32 C23 S3 C22 -173.6(4) . . . . ?
C24 C23 S3 C22 2.9(4) . . . . ?
C21 C22 S4 C24 -178.0(5) . . . . ?
S3 C22 S4 C24 1.7(4) . . . . ?
C23 C24 S4 C22 0.4(4) . . . . ?
C25 C24 S4 C22 175.7(4) . . . . ?
C7 C12 O2 Dy1 -165.7(4) . . . . ?
C1 C12 O2 Dy1 14.8(6) . . . . ?
C39 C38 O3 Dy1 15.2(10) . . . . ?
C37 C38 O3 Dy1 -167.6(5) . . . . ?
C39 C40 O4 Dy1 -12.4(9) . . . . ?
C41 C40 O4 Dy1 168.9(4) . . . . ?
C44 C43 O5 Dy1 18.2(9) . . . . ?
C42 C43 O5 Dy1 -162.5(5) . . . . ?
C44 C45 O6 Dy1 -17.8(9) . . . . ?
C46 C45 O6 Dy1 165.1(4) . . . . ?
C49 C48 O7 Dy1 25.9(8) . . . . ?
C47 C48 O7 Dy1 -154.7(4) . . . . ?
C49 C50 O8 Dy1 -22.5(9) . . . . ?
C51 C50 O8 Dy1 157.9(4) . . . . ?
C32 C31 O10 Dy2 -179.5(4) . . . . ?
C30 C31 O10 Dy2 1.0(7) . . . . ?
C54 C53 O11 Dy2 25.7(9) . . . . ?
C52 C53 O11 Dy2 -156.6(4) . . . . ?
C54 C55 O12 Dy2 -22.6(9) . . . . ?
C56 C55 O12 Dy2 160.8(4) . . . . ?
C59 C58 O13 Dy2 15.5(10) . . . . ?
C57 C58 O13 Dy2 -163.0(4) . . . . ?
C59 C60 O14 Dy2 1.6(9) . . . . ?
C61 C60 O14 Dy2 -176.8(4) . . . . ?
C64 C63 O15 Dy2 -19.2(12) . . . . ?
C62 C63 O15 Dy2 159.9(5) . . . . ?
C64 C65 O16 Dy2 15.4(12) . . . . ?
C66 C65 O16 Dy2 -164.9(4) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR FPR841_2                                             #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_FPR845
_database_code_depnum_ccdc_archive 'CCDC 1830438'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes 1 - CNRS, UMR6226, Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2018-03-16 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H23 Dy F18 O9 S2'
_chemical_formula_sum            'C33 H23 Dy F18 O9 S2'
_chemical_formula_weight         1132.13
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1076(14)
_cell_length_b                   21.119(2)
_cell_length_c                   17.2468(18)
_cell_angle_alpha                90
_cell_angle_beta                 112.037(3)
_cell_angle_gamma                90
_cell_volume                     4763.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9246
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.11
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2212
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  0.568

#----------------------------------------------------------------------------#
#                                SQUEEZE RESULTS                             #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.500 443 147 ' '
2 0.500 0.500 0.000 443 147 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1237
_diffrn_reflns_av_uneti/neti     0.1161
_diffrn_reflns_number            47086
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             10889
_reflns_number_gt                6473
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_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.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1957P)²+87.3683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10889
_refine_ls_number_parameters     400
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.1405
_refine_ls_wR_factor_ref         0.3865
_refine_ls_wR_factor_gt          0.3424
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         6.733
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.307

#...............................................................................
# .RES SHELXL file: sqz.res
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .RES file .............................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
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'
F F 0.0171 0.0103 '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'

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 0.51274(5) 0.43011(3) 0.35043(5) 0.0366(3) Uani 1 1 d . . . . .
F1 F 0.393(2) 0.5636(10) 0.0989(14) 0.192(7) Uani 1 1 d D . . . .
F2 F 0.4741(16) 0.6352(12) 0.1893(16) 0.192(7) Uani 1 1 d D . . . .
F3 F 0.3082(16) 0.6312(12) 0.1363(16) 0.192(7) Uani 1 1 d D . . . .
C1 C 0.3938(14) 0.5935(10) 0.1708(12) 0.087(3) Uani 1 1 d D . . . .
C2 C 0.3879(19) 0.5526(13) 0.2389(14) 0.087(3) Uani 1 1 d D . . . .
C3 C 0.3084(17) 0.5524(11) 0.2633(13) 0.087(3) Uani 1 1 d D . . . .
H3 H 0.2531 0.5799 0.2343 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2996(18) 0.5182(14) 0.3230(16) 0.087(3) Uani 1 1 d . . . . .
C5 C 0.2111(13) 0.5191(10) 0.3403(11) 0.087(3) Uani 1 1 d D . . . .
F4 F 0.146(2) 0.5685(13) 0.2993(19) 0.114(6) Uani 0.579(17) 1 d D . P A 1
F5 F 0.1520(18) 0.4658(12) 0.307(2) 0.114(6) Uani 0.579(17) 1 d D . P A 1
F6 F 0.223(2) 0.5267(18) 0.4229(12) 0.114(6) Uani 0.579(17) 1 d D . P A 1
F4B F 0.195(3) 0.4683(15) 0.386(2) 0.114(6) Uani 0.421(17) 1 d D . P A 2
F5B F 0.211(3) 0.5661(17) 0.397(2) 0.114(6) Uani 0.421(17) 1 d D . P A 2
F6B F 0.1144(17) 0.524(2) 0.2781(18) 0.114(6) Uani 0.421(17) 1 d D . P A 2
F7 F 0.151(2) 0.401(2) 0.157(2) 0.184(12) Uani 0.59(3) 1 d D . P B 1
F8 F 0.236(3) 0.4226(18) 0.071(2) 0.184(12) Uani 0.59(3) 1 d D . P B 1
F9 F 0.172(3) 0.3328(16) 0.065(3) 0.184(12) Uani 0.59(3) 1 d D . P B 1
F7B F 0.231(4) 0.381(3) 0.047(2) 0.184(12) Uani 0.41(3) 1 d D . P B 2
F8B F 0.139(3) 0.338(2) 0.112(4) 0.184(12) Uani 0.41(3) 1 d D . P B 2
F9B F 0.175(4) 0.4364(18) 0.126(4) 0.184(12) Uani 0.41(3) 1 d D . P B 2
C6 C 0.2206(18) 0.3782(10) 0.1242(16) 0.100(4) Uani 1 1 d D . . . .
C7 C 0.311(3) 0.3626(12) 0.1993(19) 0.100(4) Uani 1 1 d . . . . .
C8 C 0.327(2) 0.3002(11) 0.2228(19) 0.100(4) Uani 1 1 d . . . . .
H8 H 0.2810 0.2684 0.1914 0.120 Uiso 1 1 calc R U . . .
C9 C 0.415(3) 0.2838(12) 0.2962(19) 0.100(4) Uani 1 1 d . . . . .
C10 C 0.432(2) 0.2187(10) 0.3132(15) 0.100(4) Uani 1 1 d D . . . .
F10 F 0.428(3) 0.2002(10) 0.389(2) 0.271(13) Uani 1 1 d D . . . .
F11 F 0.529(2) 0.1958(10) 0.328(2) 0.271(13) Uani 1 1 d D . . . .
F12 F 0.369(2) 0.1767(9) 0.2550(17) 0.271(13) Uani 1 1 d D . . . .
F13 F 0.3979(19) 0.2969(14) 0.5210(15) 0.110(6) Uani 0.490(18) 1 d D . P C 1
F14 F 0.526(3) 0.2566(11) 0.610(2) 0.110(6) Uani 0.490(18) 1 d D . P C 1
F15 F 0.479(3) 0.3598(13) 0.623(2) 0.110(6) Uani 0.490(18) 1 d D . P C 1
F13B F 0.567(2) 0.2932(14) 0.6479(14) 0.110(6) Uani 0.510(18) 1 d D . P C 2
F14B F 0.431(3) 0.3526(13) 0.595(2) 0.110(6) Uani 0.510(18) 1 d D . P C 2
F15B F 0.437(3) 0.2627(12) 0.5361(17) 0.110(6) Uani 0.510(18) 1 d D . P C 2
C11 C 0.4968(16) 0.3147(8) 0.5721(11) 0.092(4) Uani 1 1 d D . . . .
C12 C 0.547(2) 0.3435(13) 0.5186(18) 0.092(4) Uani 1 1 d . . . . .
C13 C 0.639(2) 0.3144(12) 0.5217(17) 0.092(4) Uani 1 1 d . . . . .
H13 H 0.6620 0.2776 0.5551 0.110 Uiso 1 1 calc R U . . .
C14 C 0.694(2) 0.3372(13) 0.4788(18) 0.092(4) Uani 1 1 d . . . . .
C15 C 0.7887(18) 0.3083(11) 0.4937(14) 0.092(4) Uani 1 1 d D . . . .
F16 F 0.8468(19) 0.2870(15) 0.5731(16) 0.237(9) Uani 1 1 d D . . . .
F17 F 0.8640(17) 0.3456(12) 0.483(2) 0.237(9) Uani 1 1 d D . . . .
F18 F 0.7828(18) 0.2575(13) 0.4412(19) 0.237(9) Uani 1 1 d D . . . .
C16 C 0.6977(12) 0.4688(7) 0.2876(9) 0.037(3) Uani 1 1 d . . . . .
C17 C 0.7827(12) 0.5021(8) 0.2810(10) 0.044(4) Uani 1 1 d . . . . .
C18 C 0.8069(12) 0.4810(10) 0.2139(11) 0.051(5) Uani 1 1 d . . . . .
C19 C 0.7648(14) 0.4225(7) 0.1660(11) 0.045(4) Uani 1 1 d . . . . .
C20 C 0.6906(15) 0.3862(9) 0.1779(13) 0.062(6) Uani 1 1 d . . . . .
C21 C 0.6490(15) 0.4129(9) 0.2335(12) 0.055(5) Uani 1 1 d . . . . .
C22 C 0.8288(18) 0.5572(12) 0.3428(15) 0.112(6) Uani 1 1 d D . . . .
C23 C 0.865(2) 0.5290(14) 0.4317(14) 0.112(6) Uani 1 1 d D . . . .
H28A H 0.8079 0.5067 0.4390 0.167 Uiso 1 1 calc R U . . .
H28B H 0.9210 0.4993 0.4396 0.167 Uiso 1 1 calc R U . . .
H28C H 0.8885 0.5632 0.4730 0.167 Uiso 1 1 calc R U . . .
C24 C 0.746(2) 0.6089(13) 0.3293(16) 0.112(6) Uani 1 1 d D . . . .
H29A H 0.6851 0.5899 0.3332 0.167 Uiso 1 1 calc R U . . .
H29B H 0.7730 0.6417 0.3722 0.167 Uiso 1 1 calc R U . . .
H29C H 0.7292 0.6279 0.2738 0.167 Uiso 1 1 calc R U . . .
C25 C 0.920(2) 0.5908(15) 0.3356(17) 0.112(6) Uani 1 1 d D . . . .
H30A H 0.9000 0.6095 0.2797 0.167 Uiso 1 1 calc R U . . .
H30B H 0.9428 0.6243 0.3778 0.167 Uiso 1 1 calc R U . . .
H30C H 0.9753 0.5604 0.3445 0.167 Uiso 1 1 calc R U . . .
C26 C 0.647(4) 0.3262(17) 0.135(3) 0.225(18) Uani 1 1 d D . . . .
C27 C 0.533(4) 0.340(2) 0.075(3) 0.225(18) Uani 1 1 d D . . . .
H32A H 0.5017 0.3014 0.0458 0.338 Uiso 1 1 calc R U . . .
H32B H 0.4946 0.3553 0.1086 0.338 Uiso 1 1 calc R U . . .
H32C H 0.5325 0.3728 0.0347 0.338 Uiso 1 1 calc R U . . .
C28 C 0.637(4) 0.2762(18) 0.198(3) 0.225(18) Uani 1 1 d D . . . .
H33A H 0.6077 0.2370 0.1682 0.338 Uiso 1 1 calc R U . . .
H33B H 0.7045 0.2675 0.2408 0.338 Uiso 1 1 calc R U . . .
H33C H 0.5918 0.2928 0.2250 0.338 Uiso 1 1 calc R U . . .
C29 C 0.703(4) 0.2933(19) 0.085(3) 0.225(18) Uani 1 1 d D . . . .
H34A H 0.6670 0.2544 0.0599 0.338 Uiso 1 1 calc R U . . .
H34B H 0.7058 0.3217 0.0410 0.338 Uiso 1 1 calc R U . . .
H34C H 0.7731 0.2828 0.1228 0.338 Uiso 1 1 calc R U . . .
C30 C 0.8872(12) 0.4744(8) 0.0997(9) 0.0422(19) Uani 1 1 d . . . . .
C31 C 0.9437(12) 0.4866(8) 0.0497(9) 0.0422(19) Uani 1 1 d . . . . .
C32 C 1.0062(12) 0.5409(8) 0.0642(9) 0.0422(19) Uani 1 1 d . . . . .
H37 H 1.0119 0.5683 0.1094 0.051 Uiso 1 1 calc R U . . .
C33 C 1.0578(12) 0.5542(8) 0.0144(9) 0.0422(19) Uani 1 1 d . . . . .
H38 H 1.0962 0.5923 0.0232 0.051 Uiso 1 1 calc R U . . .
S1 S 0.8148(5) 0.4073(3) 0.0901(4) 0.0719(18) Uani 1 1 d . . . . .
S2 S 0.8912(3) 0.5228(2) 0.1809(3) 0.0537(13) Uani 1 1 d . . . . .
O1 O 0.4675(10) 0.5243(6) 0.2667(8) 0.060(3) Uani 1 1 d . . . . .
O2 O 0.3692(11) 0.4764(10) 0.3686(8) 0.096(7) Uani 1 1 d . . . . .
O3 O 0.3677(11) 0.4079(7) 0.2311(12) 0.085(5) Uani 1 1 d . . . . .
O4 O 0.4792(11) 0.3195(6) 0.3369(7) 0.057(3) Uani 1 1 d . . . . .
O5 O 0.5010(11) 0.3880(5) 0.4754(8) 0.055(3) Uani 1 1 d . . . . .
O6 O 0.6693(10) 0.3780(7) 0.4264(9) 0.065(4) Uani 1 1 d . . . . .
O7 O 0.6577(8) 0.4837(5) 0.3368(6) 0.035(2) Uani 1 1 d . . . . .
O8 O 0.5710(8) 0.3931(6) 0.2412(8) 0.049(3) Uani 1 1 d . . . . .
O9 O 0.5793(8) 0.5110(4) 0.4547(7) 0.038(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 O3 2.341(15) . ?
Dy1 O2 2.373(12) . ?
Dy1 O6 2.373(13) . ?
Dy1 O4 2.377(12) . ?
Dy1 O5 2.394(11) . ?
Dy1 O1 2.400(13) . ?
Dy1 O9 2.402(10) . ?
Dy1 O7 2.424(9) . ?
Dy1 O8 2.449(11) . ?
F1 C1 1.389(10) . ?
F2 C1 1.376(10) . ?
F3 C1 1.381(10) . ?
C1 C2 1.484(17) . ?
C2 O1 1.20(3) . ?
C2 C3 1.34(3) . ?
C3 C4 1.30(3) . ?
C3 H3 0.9500 . ?
C4 O2 1.33(3) . ?
C4 C5 1.39(3) . ?
C5 F6 1.381(10) . ?
C5 F6B 1.388(10) . ?
C5 F5 1.388(10) . ?
C5 F4 1.394(10) . ?
C5 F5B 1.395(10) . ?
C5 F4B 1.401(10) . ?
F7 C6 1.386(10) . ?
F8 C6 1.385(10) . ?
F9 C6 1.383(10) . ?
F7B C6 1.388(10) . ?
F8B C6 1.391(10) . ?
F9B C6 1.391(10) . ?
C6 C7 1.48(4) . ?
C7 O3 1.23(3) . ?
C7 C8 1.37(4) . ?
C8 C9 1.44(4) . ?
C8 H8 0.9500 . ?
C9 O4 1.19(3) . ?
C9 C10 1.41(3) . ?
C10 F12 1.384(10) . ?
C10 F10 1.385(10) . ?
C10 F11 1.388(10) . ?
F13 C11 1.392(10) . ?
F14 C11 1.381(10) . ?
F15 C11 1.383(10) . ?
F13B C11 1.390(10) . ?
F14B C11 1.386(10) . ?
F15B C11 1.381(10) . ?
C11 C12 1.49(3) . ?
C12 O5 1.22(2) . ?
C12 C13 1.42(3) . ?
C13 C14 1.35(3) . ?
C13 H13 0.9500 . ?
C14 O6 1.20(3) . ?
C14 C15 1.40(3) . ?
C15 F16 1.381(10) . ?
C15 F18 1.387(10) . ?
C15 F17 1.391(10) . ?
C16 O7 1.223(15) . ?
C16 C17 1.431(19) . ?
C16 C21 1.50(2) . ?
C17 C18 1.40(2) . ?
C17 C22 1.55(3) . ?
C18 C19 1.48(2) . ?
C18 S2 1.739(15) . ?
C19 C20 1.37(2) . ?
C19 S1 1.734(14) . ?
C20 C21 1.42(2) . ?
C20 C26 1.48(4) . ?
C21 O8 1.230(19) . ?
C22 C25 1.51(2) . ?
C22 C23 1.54(2) . ?
C22 C24 1.55(3) . ?
C23 H28A 0.9800 . ?
C23 H28B 0.9800 . ?
C23 H28C 0.9800 . ?
C24 H29A 0.9800 . ?
C24 H29B 0.9800 . ?
C24 H29C 0.9800 . ?
C25 H30A 0.9800 . ?
C25 H30B 0.9800 . ?
C25 H30C 0.9800 . ?
C26 C29 1.54(3) . ?
C26 C28 1.56(3) . ?
C26 C27 1.57(3) . ?
C27 H32A 0.9800 . ?
C27 H32B 0.9800 . ?
C27 H32C 0.9800 . ?
C28 H33A 0.9800 . ?
C28 H33B 0.9800 . ?
C28 H33C 0.9800 . ?
C29 H34A 0.9800 . ?
C29 H34B 0.9800 . ?
C29 H34C 0.9800 . ?
C30 C31 1.400(18) . ?
C30 S2 1.717(16) . ?
C30 S1 1.716(17) . ?
C31 C33 1.40(2) 3_765 ?
C31 C32 1.41(2) . ?
C32 C33 1.348(19) . ?
C32 H37 0.9500 . ?
C33 C31 1.40(2) 3_765 ?
C33 H38 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
O3 Dy1 O2 72.0(6) . . ?
O3 Dy1 O6 135.8(5) . . ?
O2 Dy1 O6 141.4(5) . . ?
O3 Dy1 O4 69.0(5) . . ?
O2 Dy1 O4 105.6(6) . . ?
O6 Dy1 O4 73.0(5) . . ?
O3 Dy1 O5 112.6(6) . . ?
O2 Dy1 O5 71.5(4) . . ?
O6 Dy1 O5 72.3(4) . . ?
O4 Dy1 O5 69.2(4) . . ?
O3 Dy1 O1 71.9(5) . . ?
O2 Dy1 O1 72.0(5) . . ?
O6 Dy1 O1 134.3(5) . . ?
O4 Dy1 O1 139.2(4) . . ?
O5 Dy1 O1 139.2(4) . . ?
O3 Dy1 O9 140.2(4) . . ?
O2 Dy1 O9 73.8(6) . . ?
O6 Dy1 O9 84.0(5) . . ?
O4 Dy1 O9 141.3(4) . . ?
O5 Dy1 O9 74.3(4) . . ?
O1 Dy1 O9 78.6(4) . . ?
O3 Dy1 O7 119.9(5) . . ?
O2 Dy1 O7 127.8(6) . . ?
O6 Dy1 O7 68.0(4) . . ?
O4 Dy1 O7 126.3(4) . . ?
O5 Dy1 O7 127.4(4) . . ?
O1 Dy1 O7 66.3(4) . . ?
O9 Dy1 O7 68.5(3) . . ?
O3 Dy1 O8 72.2(5) . . ?
O2 Dy1 O8 141.5(4) . . ?
O6 Dy1 O8 76.4(5) . . ?
O4 Dy1 O8 73.9(4) . . ?
O5 Dy1 O8 137.0(4) . . ?
O1 Dy1 O8 83.8(4) . . ?
O9 Dy1 O8 130.8(3) . . ?
O7 Dy1 O8 62.3(3) . . ?
F2 C1 F3 103.9(18) . . ?
F2 C1 F1 103.0(19) . . ?
F3 C1 F1 99.6(18) . . ?
F2 C1 C2 118.4(18) . . ?
F3 C1 C2 112.2(18) . . ?
F1 C1 C2 117(2) . . ?
O1 C2 C3 130(2) . . ?
O1 C2 C1 107(2) . . ?
C3 C2 C1 124(2) . . ?
C4 C3 C2 126(3) . . ?
C4 C3 H3 116.9 . . ?
C2 C3 H3 116.9 . . ?
C3 C4 O2 125(2) . . ?
C3 C4 C5 122(2) . . ?
O2 C4 C5 114(2) . . ?
F6 C5 F5 110(2) . . ?
F6 C5 C4 117.1(19) . . ?
F6B C5 C4 122(2) . . ?
F5 C5 C4 111(2) . . ?
F6 C5 F4 103.7(19) . . ?
F5 C5 F4 102.7(18) . . ?
C4 C5 F4 112(2) . . ?
F6B C5 F5B 103(2) . . ?
C4 C5 F5B 113(2) . . ?
F6B C5 F4B 100(2) . . ?
C4 C5 F4B 117(2) . . ?
F5B C5 F4B 96(2) . . ?
F9 C6 F8 98(2) . . ?
F9 C6 F7 108(2) . . ?
F8 C6 F7 110(3) . . ?
F7B C6 F9B 102(3) . . ?
F7B C6 F8B 105(3) . . ?
F9B C6 F8B 101(3) . . ?
F9 C6 C7 121(2) . . ?
F8 C6 C7 116(2) . . ?
F7 C6 C7 104(3) . . ?
F7B C6 C7 118(3) . . ?
F9B C6 C7 115(3) . . ?
F8B C6 C7 113(3) . . ?
O3 C7 C8 127(3) . . ?
O3 C7 C6 115(2) . . ?
C8 C7 C6 118(2) . . ?
C7 C8 C9 119(2) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
O4 C9 C10 118(3) . . ?
O4 C9 C8 126(2) . . ?
C10 C9 C8 116(2) . . ?
F12 C10 F10 105(2) . . ?
F12 C10 F11 104(2) . . ?
F10 C10 F11 97(2) . . ?
F12 C10 C9 117(2) . . ?
F10 C10 C9 114(2) . . ?
F11 C10 C9 117(2) . . ?
F14 C11 F15 114(2) . . ?
F15B C11 F14B 103(2) . . ?
F15B C11 F13B 105.3(17) . . ?
F14B C11 F13B 104(2) . . ?
F14 C11 F13 96(2) . . ?
F15 C11 F13 102(2) . . ?
F14 C11 C12 122.3(19) . . ?
F15B C11 C12 113(2) . . ?
F15 C11 C12 111(2) . . ?
F14B C11 C12 117(2) . . ?
F13B C11 C12 112.2(19) . . ?
F13 C11 C12 108(2) . . ?
O5 C12 C13 129(2) . . ?
O5 C12 C11 115(2) . . ?
C13 C12 C11 116.1(19) . . ?
C14 C13 C12 122(2) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O6 C14 C13 127(3) . . ?
O6 C14 C15 116(2) . . ?
C13 C14 C15 117(2) . . ?
F16 C15 F18 105(2) . . ?
F16 C15 F17 97(2) . . ?
F18 C15 F17 102(2) . . ?
F16 C15 C14 120(2) . . ?
F18 C15 C14 113(2) . . ?
F17 C15 C14 117(2) . . ?
O7 C16 C17 123.1(14) . . ?
O7 C16 C21 114.2(13) . . ?
C17 C16 C21 122.6(13) . . ?
C18 C17 C16 112.4(13) . . ?
C18 C17 C22 129.8(14) . . ?
C16 C17 C22 117.6(13) . . ?
C17 C18 C19 123.8(13) . . ?
C17 C18 S2 121.3(14) . . ?
C19 C18 S2 114.9(11) . . ?
C20 C19 C18 123.4(13) . . ?
C20 C19 S1 124.0(13) . . ?
C18 C19 S1 112.6(11) . . ?
C19 C20 C21 114.3(15) . . ?
C19 C20 C26 126.9(17) . . ?
C21 C20 C26 118.6(16) . . ?
O8 C21 C20 123.5(16) . . ?
O8 C21 C16 114.8(16) . . ?
C20 C21 C16 121.7(14) . . ?
C25 C22 C23 107(2) . . ?
C25 C22 C24 106(2) . . ?
C23 C22 C24 112(2) . . ?
C25 C22 C17 116.6(17) . . ?
C23 C22 C17 106.9(19) . . ?
C24 C22 C17 109.3(18) . . ?
C22 C23 H28A 109.5 . . ?
C22 C23 H28B 109.5 . . ?
H28A C23 H28B 109.5 . . ?
C22 C23 H28C 109.5 . . ?
H28A C23 H28C 109.5 . . ?
H28B C23 H28C 109.5 . . ?
C22 C24 H29A 109.5 . . ?
C22 C24 H29B 109.5 . . ?
H29A C24 H29B 109.5 . . ?
C22 C24 H29C 109.5 . . ?
H29A C24 H29C 109.5 . . ?
H29B C24 H29C 109.5 . . ?
C22 C25 H30A 109.5 . . ?
C22 C25 H30B 109.5 . . ?
H30A C25 H30B 109.5 . . ?
C22 C25 H30C 109.5 . . ?
H30A C25 H30C 109.5 . . ?
H30B C25 H30C 109.5 . . ?
C20 C26 C29 117(3) . . ?
C20 C26 C28 111(3) . . ?
C29 C26 C28 107(3) . . ?
C20 C26 C27 107(3) . . ?
C29 C26 C27 110(4) . . ?
C28 C26 C27 104(3) . . ?
C26 C27 H32A 109.5 . . ?
C26 C27 H32B 109.5 . . ?
H32A C27 H32B 109.5 . . ?
C26 C27 H32C 109.5 . . ?
H32A C27 H32C 109.5 . . ?
H32B C27 H32C 109.5 . . ?
C26 C28 H33A 109.5 . . ?
C26 C28 H33B 109.5 . . ?
H33A C28 H33B 109.5 . . ?
C26 C28 H33C 109.5 . . ?
H33A C28 H33C 109.5 . . ?
H33B C28 H33C 109.5 . . ?
C26 C29 H34A 109.5 . . ?
C26 C29 H34B 109.5 . . ?
H34A C29 H34B 109.5 . . ?
C26 C29 H34C 109.5 . . ?
H34A C29 H34C 109.5 . . ?
H34B C29 H34C 109.5 . . ?
C31 C30 S2 122.7(13) . . ?
C31 C30 S1 123.2(12) . . ?
S2 C30 S1 114.0(8) . . ?
C33 C31 C30 122.1(15) 3_765 . ?
C33 C31 C32 117.7(13) 3_765 . ?
C30 C31 C32 120.2(14) . . ?
C33 C32 C31 120.5(15) . . ?
C33 C32 H37 119.7 . . ?
C31 C32 H37 119.7 . . ?
C32 C33 C31 121.7(15) . 3_765 ?
C32 C33 H38 119.2 . . ?
C31 C33 H38 119.2 3_765 . ?
C30 S1 C19 99.8(8) . . ?
C30 S2 C18 98.5(8) . . ?
C2 O1 Dy1 130.6(14) . . ?
C4 O2 Dy1 132.1(14) . . ?
C7 O3 Dy1 138.7(19) . . ?
C9 O4 Dy1 139.6(17) . . ?
C12 O5 Dy1 129.4(14) . . ?
C14 O6 Dy1 134.1(16) . . ?
C16 O7 Dy1 125.0(9) . . ?
C21 O8 Dy1 123.1(12) . . ?

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
F2 C1 C2 O1 -56(3) . . . . ?
F3 C1 C2 O1 -177(2) . . . . ?
F1 C1 C2 O1 69(3) . . . . ?
F2 C1 C2 C3 121(3) . . . . ?
F3 C1 C2 C3 0(4) . . . . ?
F1 C1 C2 C3 -114(3) . . . . ?
O1 C2 C3 C4 -3(5) . . . . ?
C1 C2 C3 C4 -179(2) . . . . ?
C2 C3 C4 O2 -1(4) . . . . ?
C2 C3 C4 C5 -176(2) . . . . ?
C3 C4 C5 F6 -132(3) . . . . ?
O2 C4 C5 F6 53(3) . . . . ?
C3 C4 C5 F6B 37(4) . . . . ?
O2 C4 C5 F6B -139(3) . . . . ?
C3 C4 C5 F5 102(3) . . . . ?
O2 C4 C5 F5 -74(3) . . . . ?
C3 C4 C5 F4 -12(3) . . . . ?
O2 C4 C5 F4 173(2) . . . . ?
C3 C4 C5 F5B -88(3) . . . . ?
O2 C4 C5 F5B 96(3) . . . . ?
C3 C4 C5 F4B 161(3) . . . . ?
O2 C4 C5 F4B -14(3) . . . . ?
F9 C6 C7 O3 156(3) . . . . ?
F8 C6 C7 O3 38(4) . . . . ?
F7 C6 C7 O3 -83(3) . . . . ?
F7B C6 C7 O3 84(4) . . . . ?
F9B C6 C7 O3 -37(5) . . . . ?
F8B C6 C7 O3 -153(4) . . . . ?
F9 C6 C7 C8 -21(5) . . . . ?
F8 C6 C7 C8 -138(3) . . . . ?
F7 C6 C7 C8 101(3) . . . . ?
F7B C6 C7 C8 -92(4) . . . . ?
F9B C6 C7 C8 146(4) . . . . ?
F8B C6 C7 C8 31(5) . . . . ?
O3 C7 C8 C9 5(6) . . . . ?
C6 C7 C8 C9 -180(3) . . . . ?
C7 C8 C9 O4 -4(5) . . . . ?
C7 C8 C9 C10 -175(3) . . . . ?
O4 C9 C10 F12 -166(3) . . . . ?
C8 C9 C10 F12 5(4) . . . . ?
O4 C9 C10 F10 70(4) . . . . ?
C8 C9 C10 F10 -119(3) . . . . ?
O4 C9 C10 F11 -42(4) . . . . ?
C8 C9 C10 F11 129(3) . . . . ?
F14 C11 C12 O5 166(3) . . . . ?
F15B C11 C12 O5 95(3) . . . . ?
F15 C11 C12 O5 -56(3) . . . . ?
F14B C11 C12 O5 -25(4) . . . . ?
F13B C11 C12 O5 -146(3) . . . . ?
F13 C11 C12 O5 55(3) . . . . ?
F14 C11 C12 C13 -12(4) . . . . ?
F15B C11 C12 C13 -82(3) . . . . ?
F15 C11 C12 C13 126(3) . . . . ?
F14B C11 C12 C13 157(3) . . . . ?
F13B C11 C12 C13 37(3) . . . . ?
F13 C11 C12 C13 -122(3) . . . . ?
O5 C12 C13 C14 6(6) . . . . ?
C11 C12 C13 C14 -177(3) . . . . ?
C12 C13 C14 O6 -10(6) . . . . ?
C12 C13 C14 C15 173(3) . . . . ?
O6 C14 C15 F16 148(3) . . . . ?
C13 C14 C15 F16 -35(4) . . . . ?
O6 C14 C15 F18 -87(3) . . . . ?
C13 C14 C15 F18 90(3) . . . . ?
O6 C14 C15 F17 31(4) . . . . ?
C13 C14 C15 F17 -152(3) . . . . ?
O7 C16 C17 C18 -172.7(17) . . . . ?
C21 C16 C17 C18 6(3) . . . . ?
O7 C16 C17 C22 3(3) . . . . ?
C21 C16 C17 C22 -177.6(19) . . . . ?
C16 C17 C18 C19 -12(3) . . . . ?
C22 C17 C18 C19 172(2) . . . . ?
C16 C17 C18 S2 168.3(13) . . . . ?
C22 C17 C18 S2 -7(3) . . . . ?
C17 C18 C19 C20 6(3) . . . . ?
S2 C18 C19 C20 -174.2(17) . . . . ?
C17 C18 C19 S1 -176.8(16) . . . . ?
S2 C18 C19 S1 2.8(19) . . . . ?
C18 C19 C20 C21 7(3) . . . . ?
S1 C19 C20 C21 -170.0(16) . . . . ?
C18 C19 C20 C26 -178(3) . . . . ?
S1 C19 C20 C26 6(4) . . . . ?
C19 C20 C21 O8 167(2) . . . . ?
C26 C20 C21 O8 -9(4) . . . . ?
C19 C20 C21 C16 -12(3) . . . . ?
C26 C20 C21 C16 172(3) . . . . ?
O7 C16 C21 O8 6(2) . . . . ?
C17 C16 C21 O8 -173.5(17) . . . . ?
O7 C16 C21 C20 -174.9(19) . . . . ?
C17 C16 C21 C20 6(3) . . . . ?
C18 C17 C22 C25 -6(4) . . . . ?
C16 C17 C22 C25 179(2) . . . . ?
C18 C17 C22 C23 -125(2) . . . . ?
C16 C17 C22 C23 60(2) . . . . ?
C18 C17 C22 C24 114(2) . . . . ?
C16 C17 C22 C24 -62(2) . . . . ?
C19 C20 C26 C29 13(6) . . . . ?
C21 C20 C26 C29 -171(3) . . . . ?
C19 C20 C26 C28 136(3) . . . . ?
C21 C20 C26 C28 -48(4) . . . . ?
C19 C20 C26 C27 -110(3) . . . . ?
C21 C20 C26 C27 65(3) . . . . ?
S2 C30 C31 C33 178.0(14) . . . 3_765 ?
S1 C30 C31 C33 3(3) . . . 3_765 ?
S2 C30 C31 C32 -1(3) . . . . ?
S1 C30 C31 C32 -176.3(14) . . . . ?
C33 C31 C32 C33 4(3) 3_765 . . . ?
C30 C31 C32 C33 -177.5(17) . . . . ?
C31 C32 C33 C31 -4(3) . . . 3_765 ?
C31 C30 S1 C19 -178.7(16) . . . . ?
S2 C30 S1 C19 5.5(13) . . . . ?
C20 C19 S1 C30 172.1(19) . . . . ?
C18 C19 S1 C30 -4.9(16) . . . . ?
C31 C30 S2 C18 -179.9(16) . . . . ?
S1 C30 S2 C18 -4.1(13) . . . . ?
C17 C18 S2 C30 -179.6(16) . . . . ?
C19 C18 S2 C30 0.7(16) . . . . ?
C3 C2 O1 Dy1 21(4) . . . . ?
C1 C2 O1 Dy1 -161.8(13) . . . . ?
C3 C4 O2 Dy1 -14(4) . . . . ?
C5 C4 O2 Dy1 161.5(17) . . . . ?
C8 C7 O3 Dy1 -10(6) . . . . ?
C6 C7 O3 Dy1 173.5(18) . . . . ?
C10 C9 O4 Dy1 180.0(16) . . . . ?
C8 C9 O4 Dy1 10(5) . . . . ?
C13 C12 O5 Dy1 19(5) . . . . ?
C11 C12 O5 Dy1 -158.3(15) . . . . ?
C13 C14 O6 Dy1 -12(5) . . . . ?
C15 C14 O6 Dy1 164.9(17) . . . . ?
C17 C16 O7 Dy1 179.4(12) . . . . ?
C21 C16 O7 Dy1 0(2) . . . . ?
C20 C21 O8 Dy1 171.4(16) . . . . ?
C16 C21 O8 Dy1 -9(2) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR FPR845                                               #
#----------------------------------------------------------------------------#
