# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HF06
_database_code_depnum_ccdc_archive 'CCDC 2297628'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes
France
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 19 janvier 2023                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H46 F9 O8 P2 S3 Yb'
_chemical_formula_sum            'C64 H46 F9 O8 P2 S3 Yb'
_chemical_formula_weight         1445.17
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   14.6087(10)
_cell_length_b                   19.6278(13)
_cell_length_c                   20.8238(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.797(3)
_cell_angle_gamma                90
_cell_volume                     5865.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.2454
_cell_measurement_theta_max      27.3674
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0151979
_diffrn_orient_matrix_UB_21      -0.0145550
_diffrn_orient_matrix_UB_31      0.0664328
_diffrn_orient_matrix_UB_12      0.0135394
_diffrn_orient_matrix_UB_22      -0.0472396
_diffrn_orient_matrix_UB_32      -0.0134473
_diffrn_orient_matrix_UB_13      0.0470923
_diffrn_orient_matrix_UB_23      0.0130175
_diffrn_orient_matrix_UB_33      0.0016850


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2892
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.842
_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  0.614
_exptl_absorpt_correction_T_max  0.759

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        3                                        #
# Total number of frames [*] :      194                                        #
# Total length of scans  [*] :   194.00 (deg.)                                 #
# Rotation speed         [*] :    10.00 sec./deg.                              #
# Total exposition time  [*] :           32 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  3 Omega   10.0  1.00    34.0    97   97.0    0.1   99.7    0.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0457
_diffrn_reflns_av_r_equivalents  0.0441
_diffrn_reflns_number            45711
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             13400
_reflns_number_gt                10752
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0583P)²+10.5626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13400
_refine_ls_number_parameters     786
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.103

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
Yb1 Yb 0.63865(2) 0.72467(2) 0.38198(2) 0.02754(7) Uani 1 1 d . . . . .
O1 O 0.5632(2) 0.79042(16) 0.28963(16) 0.0380(7) Uani 1 1 d . . . . .
O2 O 0.5355(2) 0.65391(16) 0.31455(17) 0.0394(7) Uani 1 1 d . . . . .
O3 O 0.6392(2) 0.73356(17) 0.49439(16) 0.0413(8) Uani 1 1 d . . . . .
O4 O 0.4912(2) 0.75468(18) 0.39722(16) 0.0390(7) Uani 1 1 d . . . . .
O5 O 0.7964(2) 0.71568(16) 0.43943(16) 0.0372(7) Uani 1 1 d . . . . .
O6 O 0.6586(2) 0.61557(16) 0.42006(17) 0.0426(8) Uani 1 1 d . . . . .
O7 O 0.7278(2) 0.71167(15) 0.30688(16) 0.0342(7) Uani 1 1 d . . . . .
O8 O 0.6911(2) 0.83041(15) 0.39772(14) 0.0322(6) Uani 1 1 d . . . . .
P1 P 0.80601(8) 0.71317(5) 0.27024(6) 0.0286(2) Uani 1 1 d . . . . .
P2 P 0.70388(7) 0.90579(5) 0.40228(5) 0.0246(2) Uani 1 1 d . . . . .
F1 F 0.5087(3) 0.8711(2) 0.1810(2) 0.0819(12) Uani 1 1 d . . . . .
F2 F 0.4360(3) 0.89692(18) 0.2560(2) 0.0858(13) Uani 1 1 d . . . . .
F3 F 0.3682(3) 0.83945(19) 0.17450(19) 0.0756(11) Uani 1 1 d . . . . .
C1 C 0.4485(4) 0.8474(3) 0.2150(3) 0.0524(14) Uani 1 1 d . . . . .
C2 C 0.4856(3) 0.7823(2) 0.2533(2) 0.0375(10) Uani 1 1 d . . . . .
C3 C 0.4291(3) 0.7247(2) 0.2449(2) 0.0367(10) Uani 1 1 d . . . . .
H3 H 0.371174 0.726140 0.215273 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4563(3) 0.6647(2) 0.2794(2) 0.0348(10) Uani 1 1 d . . . . .
C5 C 0.3895(3) 0.6073(2) 0.2759(2) 0.0353(10) Uani 0.594(4) 1 d D . P A 1
C6 C 0.2917(7) 0.6027(6) 0.2488(8) 0.0430(5) Uani 0.594(4) 1 d D . P A 1
H6 H 0.258438 0.639202 0.225142 0.052 Uiso 0.594(4) 1 calc R U P A 1
C7 C 0.2495(11) 0.5425(5) 0.2593(9) 0.042(2) Uani 0.594(4) 1 d D . P A 1
H7 H 0.184618 0.533195 0.248139 0.050 Uiso 0.594(4) 1 calc R U P A 1
C8 C 0.3161(6) 0.4982(7) 0.2883(7) 0.042(2) Uani 0.594(4) 1 d D . P A 1
H8 H 0.302712 0.452538 0.298505 0.050 Uiso 0.594(4) 1 calc R U P A 1
S1 S 0.42616(18) 0.53175(12) 0.30484(15) 0.0430(5) Uani 0.594(4) 1 d D . P A 1
C5B C 0.3895(3) 0.6073(2) 0.2759(2) 0.0353(10) Uani 0.406(4) 1 d D . P A 2
C6B C 0.4114(11) 0.5423(7) 0.3116(10) 0.0430(5) Uani 0.406(4) 1 d D . P A 2
H6B H 0.464942 0.534597 0.344506 0.052 Uiso 0.406(4) 1 calc R U P A 2
C7B C 0.3420(11) 0.4939(11) 0.2902(11) 0.042(2) Uani 0.406(4) 1 d D . P A 2
H7B H 0.349153 0.445818 0.293398 0.050 Uiso 0.406(4) 1 calc R U P A 2
C8B C 0.2626(18) 0.5279(7) 0.2638(13) 0.042(2) Uani 0.406(4) 1 d D . P A 2
H8B H 0.203743 0.505792 0.253823 0.050 Uiso 0.406(4) 1 calc R U P A 2
S1B S 0.2755(3) 0.6136(2) 0.2496(3) 0.0430(5) Uani 0.406(4) 1 d D . P A 2
F11 F 0.6943(4) 0.7675(4) 0.6210(2) 0.137(3) Uani 1 1 d . . . . .
F12 F 0.6393(5) 0.6741(3) 0.6208(2) 0.134(2) Uani 1 1 d . . . . .
F13 F 0.5577(3) 0.7563(3) 0.64053(19) 0.1080(17) Uani 1 1 d . . . . .
C11 C 0.6156(4) 0.7365(3) 0.6017(3) 0.0550(15) Uani 1 1 d . . . . .
C12 C 0.5781(3) 0.7415(2) 0.5289(2) 0.0382(11) Uani 1 1 d . . . . .
C13 C 0.4838(3) 0.7522(3) 0.5079(3) 0.0455(12) Uani 1 1 d . . . . .
H13 H 0.444714 0.756296 0.539386 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4447(3) 0.7571(3) 0.4420(3) 0.0407(11) Uani 1 1 d . . . . .
C15 C 0.3426(4) 0.7671(3) 0.4202(3) 0.0565(15) Uani 1 1 d . . . . .
C16 C 0.2720(4) 0.7502(5) 0.4528(4) 0.087(2) Uani 1 1 d . . . . .
H16 H 0.281698 0.732126 0.495908 0.104 Uiso 1 1 calc R U . . .
C17 C 0.1838(5) 0.7630(5) 0.4144(5) 0.099(3) Uani 1 1 d . . . . .
H17 H 0.126442 0.753647 0.427807 0.119 Uiso 1 1 calc R U . . .
C18 C 0.1907(5) 0.7898(4) 0.3569(5) 0.091(3) Uani 1 1 d . . . . .
H18 H 0.138287 0.802996 0.325049 0.109 Uiso 1 1 calc R U . . .
S11 S 0.30029(12) 0.79801(12) 0.34627(10) 0.0817(6) Uani 1 1 d . . . . .
F21 F 0.9350(3) 0.7338(2) 0.5596(3) 0.0920(14) Uani 1 1 d . . . . .
F22 F 0.9893(3) 0.6386(2) 0.5349(2) 0.0868(12) Uani 1 1 d . . . . .
F23 F 0.9825(3) 0.7216(3) 0.4710(3) 0.130(3) Uani 1 1 d . . . . .
C21 C 0.9363(4) 0.6904(4) 0.5087(3) 0.0631(17) Uani 1 1 d . . . . .
C22 C 0.8374(3) 0.6704(3) 0.4758(2) 0.0440(11) Uani 1 1 d . . . . .
C23 C 0.8037(4) 0.6077(3) 0.4912(3) 0.0584(15) Uani 1 1 d . . . . .
H23 H 0.842585 0.579378 0.521805 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7143(4) 0.5845(3) 0.4631(2) 0.0451(12) Uani 1 1 d . . . . .
C25 C 0.6825(4) 0.5193(3) 0.4872(3) 0.0523(14) Uani 0.549(5) 1 d D . P B 1
C26 C 0.7410(9) 0.4652(6) 0.5267(7) 0.0741(9) Uani 0.549(5) 1 d D . P B 1
H26 H 0.806428 0.458301 0.532578 0.089 Uiso 0.549(5) 1 calc R U P B 1
C27 C 0.6728(13) 0.4264(8) 0.5534(8) 0.079(3) Uani 0.549(5) 1 d D . P B 1
H27 H 0.679202 0.409097 0.596621 0.095 Uiso 0.549(5) 1 calc R U P B 1
C28 C 0.5978(14) 0.4195(9) 0.5044(10) 0.079(3) Uani 0.549(5) 1 d D . P B 1
H28 H 0.555149 0.382491 0.500973 0.095 Uiso 0.549(5) 1 calc R U P B 1
S21 S 0.5888(3) 0.4851(2) 0.44958(18) 0.0741(9) Uani 0.549(5) 1 d D . P B 1
C25B C 0.6825(4) 0.5193(3) 0.4872(3) 0.0523(14) Uani 0.451(5) 1 d D . P B 2
C26B C 0.5926(12) 0.4914(10) 0.4674(11) 0.0741(9) Uani 0.451(5) 1 d D . P B 2
H26B H 0.545070 0.516106 0.439529 0.089 Uiso 0.451(5) 1 calc R U P B 2
C27B C 0.5755(18) 0.4272(11) 0.4898(13) 0.079(3) Uani 0.451(5) 1 d D . P B 2
H27B H 0.523381 0.398807 0.474375 0.095 Uiso 0.451(5) 1 calc R U P B 2
C28B C 0.6493(15) 0.4132(9) 0.5390(11) 0.079(3) Uani 0.451(5) 1 d D . P B 2
H28B H 0.655612 0.371852 0.563086 0.095 Uiso 0.451(5) 1 calc R U P B 2
S21B S 0.7302(3) 0.4786(2) 0.5526(2) 0.0741(9) Uani 0.451(5) 1 d D . P B 2
C31 C 0.8949(3) 0.6523(2) 0.3027(2) 0.0357(10) Uani 1 1 d . . . . .
C32 C 0.8680(4) 0.5930(3) 0.3285(3) 0.0596(16) Uani 1 1 d . . . . .
H32 H 0.804371 0.585680 0.330689 0.071 Uiso 1 1 calc R U . . .
C33 C 0.9338(5) 0.5437(3) 0.3514(4) 0.084(2) Uani 1 1 d . . . . .
H33 H 0.914627 0.502505 0.368892 0.100 Uiso 1 1 calc R U . . .
C34 C 1.0256(5) 0.5531(3) 0.3492(4) 0.074(2) Uani 1 1 d . . . . .
H34 H 1.069924 0.518665 0.364749 0.089 Uiso 1 1 calc R U . . .
C35 C 1.0534(4) 0.6129(3) 0.3244(3) 0.0645(17) Uani 1 1 d . . . . .
H35 H 1.117403 0.620215 0.323420 0.077 Uiso 1 1 calc R U . . .
C36 C 0.9889(4) 0.6621(3) 0.3009(3) 0.0520(13) Uani 1 1 d . . . . .
H36 H 1.008471 0.703122 0.283333 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7622(3) 0.6878(2) 0.1876(2) 0.0324(9) Uani 1 1 d . . . . .
C38 C 0.6660(3) 0.6883(2) 0.1654(2) 0.0360(10) Uani 1 1 d . . . . .
H38 H 0.625313 0.701869 0.193696 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6304(4) 0.6687(3) 0.1014(3) 0.0489(12) Uani 1 1 d . . . . .
H39 H 0.564979 0.667943 0.085984 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6893(4) 0.6505(3) 0.0608(3) 0.0530(14) Uani 1 1 d . . . . .
H40 H 0.664458 0.638245 0.016861 0.064 Uiso 1 1 calc R U . . .
C41 C 0.7846(4) 0.6496(3) 0.0827(3) 0.0498(13) Uani 1 1 d . . . . .
H41 H 0.824892 0.636395 0.053914 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8211(3) 0.6677(2) 0.1459(2) 0.0388(11) Uani 1 1 d . . . . .
H42 H 0.886565 0.666549 0.161160 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8682(3) 0.7926(2) 0.2742(2) 0.0305(9) Uani 1 1 d . . . . .
C44 C 0.9030(3) 0.8141(2) 0.3383(2) 0.0301(9) Uani 1 1 d . . . . .
H44 H 0.886470 0.789466 0.373771 0.036 Uiso 1 1 calc R U . . .
C45 C 0.9611(3) 0.8705(2) 0.3514(2) 0.0302(9) Uani 1 1 d . . . . .
C46 C 0.9990(3) 0.8955(2) 0.2995(2) 0.0362(10) Uani 1 1 d . . . . .
H46 H 1.050421 0.925947 0.307839 0.043 Uiso 1 1 calc R U . . .
C47 C 0.9627(3) 0.8766(2) 0.2361(2) 0.0382(11) Uani 1 1 d . . . . .
H47 H 0.989236 0.894817 0.201533 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8883(3) 0.8316(2) 0.2213(2) 0.0364(10) Uani 1 1 d . . . . .
C49 C 0.8240(4) 0.8413(3) 0.1560(2) 0.0435(12) Uani 1 1 d . . . . .
H49A H 0.800358 0.796361 0.138756 0.052 Uiso 1 1 calc R U . . .
H49B H 0.859476 0.861538 0.124673 0.052 Uiso 1 1 calc R U . . .
C50 C 0.7395(4) 0.8886(3) 0.1617(2) 0.0483(13) Uani 1 1 d . . . . .
H50A H 0.725688 0.917992 0.122439 0.058 Uiso 1 1 calc R U . . .
H50B H 0.683937 0.859936 0.162510 0.058 Uiso 1 1 calc R U . . .
C51 C 0.7618(3) 0.9261(2) 0.4842(2) 0.0279(9) Uani 1 1 d . . . . .
C52 C 0.8064(3) 0.8746(2) 0.5231(2) 0.0319(9) Uani 1 1 d . . . . .
H52 H 0.807546 0.829629 0.506390 0.038 Uiso 1 1 calc R U . . .
C53 C 0.8492(3) 0.8889(3) 0.5868(2) 0.0380(10) Uani 1 1 d . . . . .
H53 H 0.880656 0.853694 0.613575 0.046 Uiso 1 1 calc R U . . .
C54 C 0.8466(3) 0.9540(3) 0.6115(2) 0.0372(10) Uani 1 1 d . . . . .
H54 H 0.876147 0.963350 0.655282 0.045 Uiso 1 1 calc R U . . .
C55 C 0.8014(3) 1.0054(2) 0.5731(2) 0.0344(10) Uani 1 1 d . . . . .
H55 H 0.800008 1.050116 0.590237 0.041 Uiso 1 1 calc R U . . .
C56 C 0.7583(3) 0.9918(2) 0.5097(2) 0.0288(9) Uani 1 1 d . . . . .
H56 H 0.726205 1.027047 0.483390 0.035 Uiso 1 1 calc R U . . .
C57 C 0.5944(3) 0.9505(2) 0.3922(2) 0.0268(8) Uani 1 1 d . . . . .
C58 C 0.5302(3) 0.9265(2) 0.4286(2) 0.0375(10) Uani 1 1 d . . . . .
H58 H 0.543990 0.887064 0.455062 0.045 Uiso 1 1 calc R U . . .
C59 C 0.4471(3) 0.9598(3) 0.4261(3) 0.0460(12) Uani 1 1 d . . . . .
H59 H 0.403064 0.942628 0.450244 0.055 Uiso 1 1 calc R U . . .
C60 C 0.4268(3) 1.0177(3) 0.3891(3) 0.0436(12) Uani 1 1 d . . . . .
H60 H 0.370025 1.041337 0.388978 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4891(3) 1.0412(3) 0.3525(3) 0.0451(12) Uani 1 1 d . . . . .
H61 H 0.474802 1.080754 0.326252 0.054 Uiso 1 1 calc R U . . .
C62 C 0.5731(3) 1.0073(2) 0.3534(3) 0.0407(11) Uani 1 1 d . . . . .
H62 H 0.615574 1.023341 0.327411 0.049 Uiso 1 1 calc R U . . .
C63 C 0.7623(3) 0.9384(2) 0.3398(2) 0.0272(8) Uani 1 1 d . . . . .
C64 C 0.7224(3) 0.9149(2) 0.2774(2) 0.0317(9) Uani 1 1 d . . . . .
H64 H 0.670117 0.885251 0.272754 0.038 Uiso 1 1 calc R U . . .
C65 C 0.7567(3) 0.9334(2) 0.2222(2) 0.0363(10) Uani 1 1 d . . . . .
C66 C 0.8179(3) 0.9884(2) 0.2295(2) 0.0404(11) Uani 1 1 d . . . . .
H66 H 0.831138 1.010668 0.191766 0.048 Uiso 1 1 calc R U . . .
C67 C 0.8595(3) 1.0111(2) 0.2905(2) 0.0376(11) Uani 1 1 d . . . . .
H67 H 0.901713 1.048322 0.293899 0.045 Uiso 1 1 calc R U . . .
C68 C 0.8416(3) 0.9811(2) 0.3476(2) 0.0310(9) Uani 1 1 d . . . . .
C69 C 0.9190(3) 0.9800(2) 0.4065(2) 0.0334(10) Uani 1 1 d . . . . .
H69A H 0.892926 0.989955 0.446088 0.040 Uiso 1 1 calc R U . . .
H69B H 0.964562 1.016228 0.402033 0.040 Uiso 1 1 calc R U . . .
C70 C 0.9704(3) 0.9095(2) 0.4152(2) 0.0338(10) Uani 1 1 d . . . . .
H70A H 1.037275 0.917082 0.433144 0.041 Uiso 1 1 calc R U . . .
H70B H 0.944278 0.881663 0.447078 0.041 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
Yb1 O8 2.215(3) . ?
Yb1 O7 2.229(3) . ?
Yb1 O6 2.283(3) . ?
Yb1 O4 2.312(3) . ?
Yb1 O2 2.319(3) . ?
Yb1 O3 2.346(3) . ?
Yb1 O5 2.396(3) . ?
Yb1 O1 2.405(3) . ?
O1 C2 1.250(6) . ?
O2 C4 1.266(6) . ?
O3 C12 1.255(5) . ?
O4 C14 1.253(5) . ?
O5 C22 1.245(6) . ?
O6 C24 1.250(6) . ?
O7 P1 1.488(3) . ?
O8 P2 1.492(3) . ?
P1 C37 1.790(5) . ?
P1 C43 1.799(4) . ?
P1 C31 1.800(5) . ?
P2 C63 1.801(4) . ?
P2 C51 1.800(4) . ?
P2 C57 1.802(4) . ?
F1 C1 1.313(6) . ?
F2 C1 1.330(7) . ?
F3 C1 1.319(6) . ?
C1 C2 1.549(7) . ?
C2 C3 1.391(6) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5B 1.483(6) . ?
C4 C5 1.483(6) . ?
C5 C6 1.437(10) . ?
C5 S1 1.652(5) . ?
C6 C7 1.370(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(9) . ?
C7 H7 0.9500 . ?
C8 S1 1.712(8) . ?
C8 H8 0.9500 . ?
C5B C6B 1.481(12) . ?
C5B S1B 1.658(6) . ?
C6B C7B 1.400(12) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.363(11) . ?
C7B H7B 0.9500 . ?
C8B S1B 1.724(11) . ?
C8B H8B 0.9500 . ?
F11 C11 1.296(7) . ?
F12 C11 1.315(8) . ?
F13 C11 1.334(7) . ?
C11 C12 1.515(8) . ?
C12 C13 1.381(7) . ?
C13 C14 1.388(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.488(7) . ?
C15 C16 1.378(9) . ?
C15 S11 1.662(7) . ?
C16 C17 1.407(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.328(13) . ?
C17 H17 0.9500 . ?
C18 S11 1.665(8) . ?
C18 H18 0.9500 . ?
F21 C21 1.365(8) . ?
F22 C21 1.331(7) . ?
F23 C21 1.282(7) . ?
C21 C22 1.530(8) . ?
C22 C23 1.385(8) . ?
C23 C24 1.404(8) . ?
C23 H23 0.9500 . ?
C24 C25B 1.482(7) . ?
C24 C25 1.482(7) . ?
C25 C26 1.507(11) . ?
C25 S21 1.592(7) . ?
C26 C27 1.446(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.357(11) . ?
C27 H27 0.9500 . ?
C28 S21 1.709(10) . ?
C28 H28 0.9500 . ?
C25B C26B 1.411(12) . ?
C25B S21B 1.619(6) . ?
C26B C27B 1.382(13) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.368(12) . ?
C27B H27B 0.9500 . ?
C28B S21B 1.732(12) . ?
C28B H28B 0.9500 . ?
C31 C32 1.370(7) . ?
C31 C36 1.395(7) . ?
C32 C33 1.384(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.362(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.389(6) . ?
C37 C38 1.394(6) . ?
C38 C39 1.392(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.401(6) . ?
C43 C48 1.416(6) . ?
C44 C45 1.391(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(6) . ?
C45 C70 1.517(6) . ?
C46 C47 1.378(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.513(7) . ?
C49 C50 1.567(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C65 1.517(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.382(6) . ?
C51 C56 1.399(6) . ?
C52 C53 1.384(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.378(6) . ?
C57 C58 1.393(5) . ?
C58 C59 1.371(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.373(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.399(6) . ?
C63 C68 1.415(6) . ?
C64 C65 1.387(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(7) . ?
C66 C67 1.376(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.393(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.506(7) . ?
C69 C70 1.569(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

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
O8 Yb1 O7 88.84(11) . . ?
O8 Yb1 O6 144.01(12) . . ?
O7 Yb1 O6 94.75(12) . . ?
O8 Yb1 O4 92.66(11) . . ?
O7 Yb1 O4 143.83(12) . . ?
O6 Yb1 O4 104.66(12) . . ?
O8 Yb1 O2 144.89(11) . . ?
O7 Yb1 O2 84.57(11) . . ?
O6 Yb1 O2 71.03(12) . . ?
O4 Yb1 O2 73.69(11) . . ?
O8 Yb1 O3 81.16(11) . . ?
O7 Yb1 O3 144.62(12) . . ?
O6 Yb1 O3 75.34(12) . . ?
O4 Yb1 O3 70.92(12) . . ?
O2 Yb1 O3 121.94(12) . . ?
O8 Yb1 O5 73.83(11) . . ?
O7 Yb1 O5 73.03(11) . . ?
O6 Yb1 O5 73.09(12) . . ?
O4 Yb1 O5 141.64(11) . . ?
O2 Yb1 O5 135.50(11) . . ?
O3 Yb1 O5 71.59(11) . . ?
O8 Yb1 O1 73.12(11) . . ?
O7 Yb1 O1 74.99(12) . . ?
O6 Yb1 O1 142.24(12) . . ?
O4 Yb1 O1 70.96(11) . . ?
O2 Yb1 O1 71.86(11) . . ?
O3 Yb1 O1 132.32(12) . . ?
O5 Yb1 O1 133.84(11) . . ?
C2 O1 Yb1 130.1(3) . . ?
C4 O2 Yb1 132.1(3) . . ?
C12 O3 Yb1 135.3(3) . . ?
C14 O4 Yb1 139.5(3) . . ?
C22 O5 Yb1 131.6(3) . . ?
C24 O6 Yb1 136.9(3) . . ?
P1 O7 Yb1 164.3(2) . . ?
P2 O8 Yb1 166.9(2) . . ?
O7 P1 C37 108.5(2) . . ?
O7 P1 C43 115.02(18) . . ?
C37 P1 C43 111.8(2) . . ?
O7 P1 C31 111.3(2) . . ?
C37 P1 C31 106.2(2) . . ?
C43 P1 C31 103.6(2) . . ?
O8 P2 C63 112.15(18) . . ?
O8 P2 C51 108.13(19) . . ?
C63 P2 C51 113.76(19) . . ?
O8 P2 C57 112.21(18) . . ?
C63 P2 C57 105.83(19) . . ?
C51 P2 C57 104.57(19) . . ?
F1 C1 F3 107.6(5) . . ?
F1 C1 F2 106.0(5) . . ?
F3 C1 F2 106.5(5) . . ?
F1 C1 C2 111.4(5) . . ?
F3 C1 C2 114.5(4) . . ?
F2 C1 C2 110.4(4) . . ?
O1 C2 C3 128.9(5) . . ?
O1 C2 C1 113.4(4) . . ?
C3 C2 C1 117.6(4) . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
O2 C4 C3 125.4(4) . . ?
O2 C4 C5B 115.0(4) . . ?
C3 C4 C5B 119.6(4) . . ?
O2 C4 C5 115.0(4) . . ?
C3 C4 C5 119.6(4) . . ?
C6 C5 C4 131.5(6) . . ?
C6 C5 S1 108.5(5) . . ?
C4 C5 S1 119.9(3) . . ?
C7 C6 C5 115.8(11) . . ?
C7 C6 H6 122.1 . . ?
C5 C6 H6 122.1 . . ?
C8 C7 C6 108.4(14) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 S1 114.3(12) . . ?
C7 C8 H8 122.9 . . ?
S1 C8 H8 122.9 . . ?
C5 S1 C8 92.5(5) . . ?
C6B C5B C4 123.5(7) . . ?
C6B C5B S1B 109.8(7) . . ?
C4 C5B S1B 124.8(4) . . ?
C7B C6B C5B 110.4(14) . . ?
C7B C6B H6B 124.8 . . ?
C5B C6B H6B 124.8 . . ?
C8B C7B C6B 107.9(18) . . ?
C8B C7B H7B 126.1 . . ?
C6B C7B H7B 126.1 . . ?
C7B C8B S1B 115.8(17) . . ?
C7B C8B H8B 122.1 . . ?
S1B C8B H8B 122.1 . . ?
C5B S1B C8B 90.4(9) . . ?
F11 C11 F12 100.1(7) . . ?
F11 C11 F13 107.6(6) . . ?
F12 C11 F13 104.4(5) . . ?
F11 C11 C12 114.5(5) . . ?
F12 C11 C12 112.8(5) . . ?
F13 C11 C12 115.9(5) . . ?
O3 C12 C13 127.7(5) . . ?
O3 C12 C11 113.7(5) . . ?
C13 C12 C11 118.6(4) . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
O4 C14 C13 123.6(5) . . ?
O4 C14 C15 115.4(5) . . ?
C13 C14 C15 121.0(4) . . ?
C16 C15 C14 128.1(7) . . ?
C16 C15 S11 111.2(5) . . ?
C14 C15 S11 120.6(4) . . ?
C15 C16 C17 111.5(8) . . ?
C15 C16 H16 124.3 . . ?
C17 C16 H16 124.3 . . ?
C18 C17 C16 111.6(7) . . ?
C18 C17 H17 124.2 . . ?
C16 C17 H17 124.2 . . ?
C17 C18 S11 113.3(7) . . ?
C17 C18 H18 123.4 . . ?
S11 C18 H18 123.4 . . ?
C15 S11 C18 92.4(4) . . ?
F23 C21 F22 106.5(5) . . ?
F23 C21 F21 105.2(7) . . ?
F22 C21 F21 104.5(5) . . ?
F23 C21 C22 114.2(5) . . ?
F22 C21 C22 114.6(6) . . ?
F21 C21 C22 110.9(5) . . ?
O5 C22 C23 128.6(5) . . ?
O5 C22 C21 113.3(5) . . ?
C23 C22 C21 118.1(5) . . ?
C22 C23 C24 122.3(5) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
O6 C24 C23 124.8(5) . . ?
O6 C24 C25B 117.4(5) . . ?
C23 C24 C25B 117.7(5) . . ?
O6 C24 C25 117.4(5) . . ?
C23 C24 C25 117.7(5) . . ?
C24 C25 C26 127.7(7) . . ?
C24 C25 S21 119.6(4) . . ?
C26 C25 S21 108.6(6) . . ?
C27 C26 C25 102.7(11) . . ?
C27 C26 H26 128.7 . . ?
C25 C26 H26 128.7 . . ?
C28 C27 C26 106.3(15) . . ?
C28 C27 H27 126.8 . . ?
C26 C27 H27 126.8 . . ?
C27 C28 S21 112.1(14) . . ?
C27 C28 H28 123.9 . . ?
S21 C28 H28 123.9 . . ?
C25 S21 C28 92.2(7) . . ?
C26B C25B C24 124.8(9) . . ?
C26B C25B S21B 106.5(8) . . ?
C24 C25B S21B 126.7(5) . . ?
C27B C26B C25B 118.1(17) . . ?
C27B C26B H26B 120.9 . . ?
C25B C26B H26B 120.9 . . ?
C28B C27B C26B 106(2) . . ?
C28B C27B H27B 127.2 . . ?
C26B C27B H27B 127.2 . . ?
C27B C28B S21B 113.0(17) . . ?
C27B C28B H28B 123.5 . . ?
S21B C28B H28B 123.5 . . ?
C25B S21B C28B 93.1(9) . . ?
C32 C31 C36 119.0(5) . . ?
C32 C31 P1 118.2(4) . . ?
C36 C31 P1 122.8(4) . . ?
C31 C32 C33 119.8(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 121.2(6) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.4(6) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.4(6) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 119.9(4) . . ?
C42 C37 P1 121.9(4) . . ?
C38 C37 P1 118.2(3) . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.9(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 119.2(4) . . ?
C44 C43 P1 113.2(3) . . ?
C48 C43 P1 127.5(3) . . ?
C45 C44 C43 121.6(4) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 116.5(4) . . ?
C44 C45 C70 121.6(4) . . ?
C46 C45 C70 121.2(4) . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 121.9(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C43 116.0(4) . . ?
C47 C48 C49 116.6(4) . . ?
C43 C48 C49 125.6(4) . . ?
C48 C49 C50 111.9(4) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C65 C50 C49 113.3(4) . . ?
C65 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C65 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C56 119.9(4) . . ?
C52 C51 P2 118.7(3) . . ?
C56 C51 P2 121.4(3) . . ?
C51 C52 C53 119.5(4) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 119.9(4) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0(4) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C57 C58 119.4(4) . . ?
C62 C57 P2 124.1(3) . . ?
C58 C57 P2 116.4(3) . . ?
C59 C58 C57 120.0(4) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.8(4) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C59 C60 C61 119.6(4) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C62 120.4(5) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 119.7(4) . . ?
C57 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C68 119.4(4) . . ?
C64 C63 P2 112.5(3) . . ?
C68 C63 P2 128.1(3) . . ?
C65 C64 C63 122.1(4) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C64 C65 C66 115.9(4) . . ?
C64 C65 C50 120.5(4) . . ?
C66 C65 C50 122.9(4) . . ?
C67 C66 C65 121.1(4) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 122.0(4) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C63 115.7(4) . . ?
C67 C68 C69 117.9(4) . . ?
C63 C68 C69 123.9(4) . . ?
C68 C69 C70 112.1(4) . . ?
C68 C69 H69A 109.2 . . ?
C70 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
C70 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C45 C70 C69 112.5(4) . . ?
C45 C70 H70A 109.1 . . ?
C69 C70 H70A 109.1 . . ?
C45 C70 H70B 109.1 . . ?
C69 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?

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
Yb1 O7 P1 C37 -167.8(7) . . . . ?
Yb1 O7 P1 C43 -41.8(8) . . . . ?
Yb1 O7 P1 C31 75.7(8) . . . . ?
Yb1 O8 P2 C63 -105.6(8) . . . . ?
Yb1 O8 P2 C51 128.2(8) . . . . ?
Yb1 O8 P2 C57 13.4(9) . . . . ?
Yb1 O1 C2 C3 -17.2(7) . . . . ?
Yb1 O1 C2 C1 160.6(3) . . . . ?
F1 C1 C2 O1 55.3(6) . . . . ?
F3 C1 C2 O1 177.7(5) . . . . ?
F2 C1 C2 O1 -62.1(6) . . . . ?
F1 C1 C2 C3 -126.6(5) . . . . ?
F3 C1 C2 C3 -4.3(7) . . . . ?
F2 C1 C2 C3 116.0(5) . . . . ?
O1 C2 C3 C4 -0.2(8) . . . . ?
C1 C2 C3 C4 -177.9(4) . . . . ?
Yb1 O2 C4 C3 35.6(7) . . . . ?
Yb1 O2 C4 C5B -144.5(3) . . . . ?
Yb1 O2 C4 C5 -144.5(3) . . . . ?
C2 C3 C4 O2 -8.1(7) . . . . ?
C2 C3 C4 C5B 172.1(4) . . . . ?
C2 C3 C4 C5 172.1(4) . . . . ?
O2 C4 C5 C6 170.9(9) . . . . ?
C3 C4 C5 C6 -9.2(11) . . . . ?
O2 C4 C5 S1 -11.1(6) . . . . ?
C3 C4 C5 S1 168.8(4) . . . . ?
C4 C5 C6 C7 -174.6(10) . . . . ?
S1 C5 C6 C7 7.3(15) . . . . ?
C5 C6 C7 C8 -6.3(17) . . . . ?
C6 C7 C8 S1 2.5(14) . . . . ?
C6 C5 S1 C8 -4.6(9) . . . . ?
C4 C5 S1 C8 177.0(6) . . . . ?
C7 C8 S1 C5 1.4(9) . . . . ?
O2 C4 C5B C6B 1.3(12) . . . . ?
C3 C4 C5B C6B -178.8(11) . . . . ?
O2 C4 C5B S1B 164.0(4) . . . . ?
C3 C4 C5B S1B -16.1(6) . . . . ?
C4 C5B C6B C7B -169.5(11) . . . . ?
S1B C5B C6B C7B 25.5(18) . . . . ?
C5B C6B C7B C8B -23(2) . . . . ?
C6B C7B C8B S1B 12.5(19) . . . . ?
C6B C5B S1B C8B -15.1(13) . . . . ?
C4 C5B S1B C8B -179.8(9) . . . . ?
C7B C8B S1B C5B 2.0(14) . . . . ?
Yb1 O3 C12 C13 -4.3(8) . . . . ?
Yb1 O3 C12 C11 173.9(3) . . . . ?
F11 C11 C12 O3 42.6(8) . . . . ?
F12 C11 C12 O3 -71.0(7) . . . . ?
F13 C11 C12 O3 168.7(5) . . . . ?
F11 C11 C12 C13 -139.0(6) . . . . ?
F12 C11 C12 C13 107.4(7) . . . . ?
F13 C11 C12 C13 -12.9(8) . . . . ?
O3 C12 C13 C14 -1.7(9) . . . . ?
C11 C12 C13 C14 -179.8(5) . . . . ?
Yb1 O4 C14 C13 14.1(8) . . . . ?
Yb1 O4 C14 C15 -167.0(4) . . . . ?
C12 C13 C14 O4 -2.5(9) . . . . ?
C12 C13 C14 C15 178.7(5) . . . . ?
O4 C14 C15 C16 156.8(7) . . . . ?
C13 C14 C15 C16 -24.3(10) . . . . ?
O4 C14 C15 S11 -19.3(7) . . . . ?
C13 C14 C15 S11 159.7(4) . . . . ?
C14 C15 C16 C17 -175.7(7) . . . . ?
S11 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C18 -1.6(11) . . . . ?
C16 C17 C18 S11 1.9(11) . . . . ?
C16 C15 S11 C18 0.3(6) . . . . ?
C14 C15 S11 C18 176.9(5) . . . . ?
C17 C18 S11 C15 -1.3(7) . . . . ?
Yb1 O5 C22 C23 4.5(8) . . . . ?
Yb1 O5 C22 C21 -173.0(3) . . . . ?
F23 C21 C22 O5 -41.4(8) . . . . ?
F22 C21 C22 O5 -164.7(5) . . . . ?
F21 C21 C22 O5 77.3(6) . . . . ?
F23 C21 C22 C23 140.8(7) . . . . ?
F22 C21 C22 C23 17.5(8) . . . . ?
F21 C21 C22 C23 -100.5(7) . . . . ?
O5 C22 C23 C24 3.3(10) . . . . ?
C21 C22 C23 C24 -179.3(5) . . . . ?
Yb1 O6 C24 C23 -20.1(8) . . . . ?
Yb1 O6 C24 C25B 158.4(4) . . . . ?
Yb1 O6 C24 C25 158.4(4) . . . . ?
C22 C23 C24 O6 3.6(9) . . . . ?
C22 C23 C24 C25B -174.9(5) . . . . ?
C22 C23 C24 C25 -174.9(5) . . . . ?
O6 C24 C25 C26 165.3(9) . . . . ?
C23 C24 C25 C26 -16.1(11) . . . . ?
O6 C24 C25 S21 10.9(7) . . . . ?
C23 C24 C25 S21 -170.5(5) . . . . ?
C24 C25 C26 C27 162.0(9) . . . . ?
S21 C25 C26 C27 -41.4(13) . . . . ?
C25 C26 C27 C28 41.8(18) . . . . ?
C26 C27 C28 S21 -28(2) . . . . ?
C24 C25 S21 C28 -178.1(9) . . . . ?
C26 C25 S21 C28 23.0(11) . . . . ?
C27 C28 S21 C25 2.3(16) . . . . ?
O6 C24 C25B C26B -3.3(16) . . . . ?
C23 C24 C25B C26B 175.4(15) . . . . ?
O6 C24 C25B S21B -165.1(5) . . . . ?
C23 C24 C25B S21B 13.6(8) . . . . ?
C24 C25B C26B C27B 174(2) . . . . ?
S21B C25B C26B C27B -21(3) . . . . ?
C25B C26B C27B C28B 13(3) . . . . ?
C26B C27B C28B S21B 0(3) . . . . ?
C26B C25B S21B C28B 16.1(16) . . . . ?
C24 C25B S21B C28B -179.4(9) . . . . ?
C27B C28B S21B C25B -10.3(18) . . . . ?
O7 P1 C31 C32 32.5(5) . . . . ?
C37 P1 C31 C32 -85.3(5) . . . . ?
C43 P1 C31 C32 156.7(4) . . . . ?
O7 P1 C31 C36 -149.5(4) . . . . ?
C37 P1 C31 C36 92.6(4) . . . . ?
C43 P1 C31 C36 -25.3(5) . . . . ?
C36 C31 C32 C33 -0.9(9) . . . . ?
P1 C31 C32 C33 177.2(6) . . . . ?
C31 C32 C33 C34 0.5(12) . . . . ?
C32 C33 C34 C35 0.5(12) . . . . ?
C33 C34 C35 C36 -1.1(11) . . . . ?
C34 C35 C36 C31 0.7(9) . . . . ?
C32 C31 C36 C35 0.3(8) . . . . ?
P1 C31 C36 C35 -177.7(4) . . . . ?
O7 P1 C37 C42 -163.5(4) . . . . ?
C43 P1 C37 C42 68.6(4) . . . . ?
C31 P1 C37 C42 -43.8(4) . . . . ?
O7 P1 C37 C38 16.2(4) . . . . ?
C43 P1 C37 C38 -111.7(4) . . . . ?
C31 P1 C37 C38 135.9(4) . . . . ?
C42 C37 C38 C39 -0.2(7) . . . . ?
P1 C37 C38 C39 -179.9(4) . . . . ?
C37 C38 C39 C40 -1.2(8) . . . . ?
C38 C39 C40 C41 1.6(9) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C40 C41 C42 C37 -0.8(8) . . . . ?
C38 C37 C42 C41 1.2(7) . . . . ?
P1 C37 C42 C41 -179.1(4) . . . . ?
O7 P1 C43 C44 55.4(4) . . . . ?
C37 P1 C43 C44 179.7(3) . . . . ?
C31 P1 C43 C44 -66.3(3) . . . . ?
O7 P1 C43 C48 -128.1(4) . . . . ?
C37 P1 C43 C48 -3.8(5) . . . . ?
C31 P1 C43 C48 110.2(4) . . . . ?
C48 C43 C44 C45 -3.7(6) . . . . ?
P1 C43 C44 C45 173.2(3) . . . . ?
C43 C44 C45 C46 -13.4(6) . . . . ?
C43 C44 C45 C70 157.1(4) . . . . ?
C44 C45 C46 C47 15.7(6) . . . . ?
C70 C45 C46 C47 -154.8(4) . . . . ?
C45 C46 C47 C48 -0.8(7) . . . . ?
C46 C47 C48 C43 -16.3(7) . . . . ?
C46 C47 C48 C49 149.3(4) . . . . ?
C44 C43 C48 C47 18.2(6) . . . . ?
P1 C43 C48 C47 -158.1(3) . . . . ?
C44 C43 C48 C49 -145.9(4) . . . . ?
P1 C43 C48 C49 37.8(6) . . . . ?
C47 C48 C49 C50 -92.4(5) . . . . ?
C43 C48 C49 C50 71.7(6) . . . . ?
C48 C49 C50 C65 20.5(6) . . . . ?
O8 P2 C51 C52 16.7(4) . . . . ?
C63 P2 C51 C52 -108.6(3) . . . . ?
C57 P2 C51 C52 136.4(3) . . . . ?
O8 P2 C51 C56 -160.0(3) . . . . ?
C63 P2 C51 C56 74.7(4) . . . . ?
C57 P2 C51 C56 -40.3(4) . . . . ?
C56 C51 C52 C53 -1.6(6) . . . . ?
P2 C51 C52 C53 -178.4(3) . . . . ?
C51 C52 C53 C54 0.8(6) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C53 C54 C55 C56 0.2(6) . . . . ?
C54 C55 C56 C51 -1.1(6) . . . . ?
C52 C51 C56 C55 1.8(6) . . . . ?
P2 C51 C56 C55 178.4(3) . . . . ?
O8 P2 C57 C62 -134.9(4) . . . . ?
C63 P2 C57 C62 -12.3(5) . . . . ?
C51 P2 C57 C62 108.1(4) . . . . ?
O8 P2 C57 C58 47.7(4) . . . . ?
C63 P2 C57 C58 170.3(3) . . . . ?
C51 P2 C57 C58 -69.3(4) . . . . ?
C62 C57 C58 C59 -0.7(7) . . . . ?
P2 C57 C58 C59 176.8(4) . . . . ?
C57 C58 C59 C60 -1.4(8) . . . . ?
C58 C59 C60 C61 2.3(9) . . . . ?
C59 C60 C61 C62 -1.1(9) . . . . ?
C58 C57 C62 C61 1.9(7) . . . . ?
P2 C57 C62 C61 -175.4(4) . . . . ?
C60 C61 C62 C57 -1.0(8) . . . . ?
O8 P2 C63 C64 49.5(4) . . . . ?
C51 P2 C63 C64 172.6(3) . . . . ?
C57 P2 C63 C64 -73.1(3) . . . . ?
O8 P2 C63 C68 -128.4(4) . . . . ?
C51 P2 C63 C68 -5.3(5) . . . . ?
C57 P2 C63 C68 109.0(4) . . . . ?
C68 C63 C64 C65 -1.6(6) . . . . ?
P2 C63 C64 C65 -179.7(3) . . . . ?
C63 C64 C65 C66 -14.6(7) . . . . ?
C63 C64 C65 C50 156.1(4) . . . . ?
C49 C50 C65 C64 -98.6(5) . . . . ?
C49 C50 C65 C66 71.4(6) . . . . ?
C64 C65 C66 C67 15.9(7) . . . . ?
C50 C65 C66 C67 -154.5(5) . . . . ?
C65 C66 C67 C68 -1.0(7) . . . . ?
C66 C67 C68 C63 -15.3(6) . . . . ?
C66 C67 C68 C69 147.9(4) . . . . ?
C64 C63 C68 C67 16.4(6) . . . . ?
P2 C63 C68 C67 -165.9(3) . . . . ?
C64 C63 C68 C69 -145.7(4) . . . . ?
P2 C63 C68 C69 32.0(6) . . . . ?
C67 C68 C69 C70 -99.3(5) . . . . ?
C63 C68 C69 C70 62.4(5) . . . . ?
C44 C45 C70 C69 -106.1(5) . . . . ?
C46 C45 C70 C69 63.9(5) . . . . ?
C68 C69 C70 C45 24.2(5) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

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


####################################################################### 
# 
# 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_HF04
_database_code_depnum_ccdc_archive 'CCDC 2297629'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes
France
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 01 decembre 2022                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H38 F18 O8 P2 Yb'
_chemical_formula_sum            'C58 H38 F18 O8 P2 Yb'
_chemical_formula_weight         1439.86
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
_space_group_IT_number           142
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   29.5507(6)
_cell_length_b                   29.5507
_cell_length_c                   26.1095(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22800.0(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.6047
_cell_measurement_theta_max      27.4734
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0008188
_diffrn_orient_matrix_UB_21      -0.0176191
_diffrn_orient_matrix_UB_31      -0.0288799
_diffrn_orient_matrix_UB_12      -0.0334434
_diffrn_orient_matrix_UB_22      -0.0047773
_diffrn_orient_matrix_UB_32      0.0019664
_diffrn_orient_matrix_UB_13      -0.0057732
_diffrn_orient_matrix_UB_23      0.0322493
_diffrn_orient_matrix_UB_33      -0.0198384


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             11392
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.810
_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  0.635
_exptl_absorpt_correction_T_max  0.722

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        2                                        #
# Total number of frames [*] :      238                                        #
# Total length of scans  [*] :   119.00 (deg.)                                 #
# Rotation speed         [*] :    20.00 sec./deg.                              #
# Total exposition time  [*] :           39 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Phi     10.0  0.50    34.0   238  119.0    0.1    1.9  344.5  -24.0 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0250
_diffrn_reflns_av_r_equivalents  0.0401
_diffrn_reflns_number            51639
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.839
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6534
_reflns_number_gt                5551
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0825P)²+480.0183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6534
_refine_ls_number_parameters     435
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2057
_refine_ls_wR_factor_gt          0.1982
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.150

#------------------------------------------------------------------------------#
#               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'
P P 0.1023 0.0942 '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'
Yb Yb -0.3850 5.5486 '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
Yb1 Yb 0.49516(2) 0.500000 0.250000 0.02637(16) Uani 1 2 d S T P . .
P1 P 0.58412(6) 0.56171(6) 0.31725(6) 0.0260(3) Uani 1 1 d . . . . .
O1 O 0.5206(5) 0.5443(10) 0.1793(13) 0.024(3) Uani 0.5 1 d . U P A -1
O2 O 0.4339(9) 0.5003(9) 0.1967(11) 0.0250(16) Uani 0.5 1 d . U P A -1
O3 O 0.4693(8) 0.5747(6) 0.2536(6) 0.028(2) Uani 0.5 1 d . U P A -1
O4 O 0.4390(9) 0.5037(9) 0.3093(11) 0.0250(16) Uani 0.5 1 d . U P A -1
O5 O 0.4602(7) 0.4281(6) 0.2495(6) 0.028(2) Uani 0.5 1 d . U P A -1
O6 O 0.5189(5) 0.4631(10) 0.3262(13) 0.024(3) Uani 0.5 1 d . U P A -1
F1 F 0.5055(4) 0.6240(4) 0.0869(4) 0.0651(13) Uani 0.5 1 d D . P A -1
F2 F 0.5454(4) 0.5655(3) 0.0717(4) 0.0651(13) Uani 0.5 1 d D . P A -1
F3 F 0.5622(4) 0.6085(4) 0.1346(4) 0.0651(13) Uani 0.5 1 d D . P A -1
C1 C 0.5277(4) 0.5902(4) 0.1093(4) 0.042(5) Uani 0.5 1 d D U P A -1
C2 C 0.4994(4) 0.5585(6) 0.1434(5) 0.035(3) Uani 0.5 1 d D U P A -1
C3 C 0.4528(4) 0.5538(5) 0.1314(5) 0.037(3) Uani 0.5 1 d D U P A -1
H3 H 0.440203 0.572326 0.105270 0.045 Uiso 0.5 1 calc R U P A -1
C4 C 0.4255(4) 0.5235(5) 0.1561(5) 0.045(3) Uani 0.5 1 d D U P A -1
C5 C 0.3770(4) 0.5153(3) 0.1373(4) 0.087(3) Uani 1 1 d D U . A -1
F4 F 0.3659(4) 0.5404(4) 0.0968(4) 0.0880(19) Uani 0.5 1 d D . P A -1
F5 F 0.3734(4) 0.4712(4) 0.1239(5) 0.0880(19) Uani 0.5 1 d D . P A -1
F6 F 0.3470(5) 0.5228(5) 0.1750(5) 0.0880(19) Uani 0.5 1 d D . P A -1
F7 F 0.3834(4) 0.6372(6) 0.2071(5) 0.102(2) Uani 0.5 1 d D . P A -1
F8 F 0.4094(5) 0.6612(5) 0.2772(5) 0.102(2) Uani 0.5 1 d D . P A -1
F9 F 0.4528(4) 0.6544(5) 0.2131(5) 0.102(2) Uani 0.5 1 d D . P A -1
C6 C 0.4189(4) 0.6360(4) 0.2374(5) 0.065(2) Uani 0.5 1 d D U P A -1
C7 C 0.4306(4) 0.5881(4) 0.2579(4) 0.072(2) Uani 1 1 d D U . A -1
C8 C 0.3936(4) 0.5663(4) 0.2842(5) 0.087(3) Uani 1 1 d D U . A -1
H8 H 0.364861 0.580653 0.285819 0.105 Uiso 1 1 calc R U . A -1
C9 C 0.4000(5) 0.5244(6) 0.3072(7) 0.056(3) Uani 0.5 1 d D U P A -1
C10 C 0.3614(4) 0.5028(4) 0.3378(4) 0.057(4) Uani 0.5 1 d D U P A -1
F10 F 0.3232(4) 0.5267(4) 0.3360(5) 0.0880(19) Uani 0.5 1 d D . P A -1
F11 F 0.3730(5) 0.4979(5) 0.3877(5) 0.0880(19) Uani 0.5 1 d D . P A -1
F12 F 0.3529(5) 0.4609(4) 0.3195(5) 0.0880(19) Uani 0.5 1 d D . P A -1
F13 F 0.3841(4) 0.3804(5) 0.2379(6) 0.102(2) Uani 0.5 1 d D . P A -1
F14 F 0.4372(5) 0.3339(5) 0.2277(5) 0.102(2) Uani 0.5 1 d D . P A -1
F15 F 0.4028(5) 0.3378(5) 0.2989(5) 0.102(2) Uani 0.5 1 d D . P A -1
C11 C 0.4194(4) 0.3619(4) 0.2611(5) 0.065(2) Uani 0.5 1 d D U P A -1
C12 C 0.4540(7) 0.3965(6) 0.2805(7) 0.072(2) Uani 0.5 1 d D U P A -1
C13 C 0.4732(5) 0.3924(5) 0.3297(5) 0.043(3) Uani 0.5 1 d D U P A -1
H13 H 0.463257 0.369190 0.352284 0.052 Uiso 0.5 1 calc R U P A -1
C14 C 0.5064(5) 0.4223(5) 0.3449(5) 0.034(3) Uani 0.5 1 d D U P A -1
C15 C 0.5313(4) 0.4099(4) 0.3944(4) 0.034(4) Uani 0.5 1 d D U P A -1
F16 F 0.5069(4) 0.3851(4) 0.4269(4) 0.0651(13) Uani 0.5 1 d D . P A -1
F17 F 0.5446(4) 0.4464(3) 0.4204(4) 0.0651(13) Uani 0.5 1 d D . P A -1
F18 F 0.5689(4) 0.3868(4) 0.3840(4) 0.0651(13) Uani 0.5 1 d D . P A -1
O7 O 0.54872(16) 0.54240(17) 0.2823(2) 0.0369(11) Uani 1 1 d . . . . .
C21 C 0.5852(2) 0.6219(2) 0.3101(3) 0.0351(15) Uani 1 1 d . . . . .
C22 C 0.5670(3) 0.6408(3) 0.2663(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.555442 0.621685 0.240101 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5656(4) 0.6876(4) 0.2601(5) 0.079(3) Uani 1 1 d . . . . .
H23 H 0.553407 0.700570 0.229826 0.095 Uiso 1 1 calc R U . . .
C24 C 0.5823(5) 0.7147(4) 0.2986(6) 0.094(4) Uani 1 1 d . . . . .
H24 H 0.581151 0.746679 0.294882 0.113 Uiso 1 1 calc R U . . .
C25 C 0.6007(4) 0.6962(3) 0.3427(5) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.612343 0.715438 0.368768 0.095 Uiso 1 1 calc R U . . .
C26 C 0.6022(3) 0.6497(3) 0.3487(3) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.614736 0.636812 0.378828 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5702(3) 0.5519(2) 0.3832(3) 0.0327(14) Uani 1 1 d . . . . .
C28 C 0.5245(3) 0.5535(3) 0.3975(4) 0.051(2) Uani 1 1 d . . . . .
H28 H 0.501711 0.557421 0.372220 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5125(5) 0.5493(3) 0.4483(4) 0.072(3) Uani 1 1 d . . . . .
H29 H 0.481525 0.549957 0.457814 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5448(6) 0.5442(3) 0.4846(4) 0.081(4) Uani 1 1 d . . . . .
H30 H 0.536042 0.541714 0.519527 0.098 Uiso 1 1 calc R U . . .
C31 C 0.5896(5) 0.5425(3) 0.4721(3) 0.065(3) Uani 1 1 d . . . . .
H31 H 0.611790 0.538765 0.498067 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6028(3) 0.5464(2) 0.4206(3) 0.0433(18) Uani 1 1 d . . . . .
H32 H 0.633891 0.545242 0.411590 0.052 Uiso 1 1 calc R U . . .
C33 C 0.6382(2) 0.5350(2) 0.3085(2) 0.0266(13) Uani 1 1 d . . . . .
C34 C 0.6362(2) 0.4879(2) 0.3139(2) 0.0267(13) Uani 1 1 d . . . . .
H34 H 0.607841 0.474131 0.320851 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6741(2) 0.4608(2) 0.3093(2) 0.0314(14) Uani 1 1 d . . . . .
C36 C 0.7161(2) 0.4833(3) 0.3107(3) 0.0380(16) Uani 1 1 d . . . . .
H36 H 0.743101 0.466615 0.316712 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7181(2) 0.5292(3) 0.3035(2) 0.0353(16) Uani 1 1 d . . . . .
H37 H 0.746850 0.543648 0.303963 0.042 Uiso 1 1 calc R U . . .
C38 C 0.6796(2) 0.5554(2) 0.2956(2) 0.0324(14) Uani 1 1 d . . . . .
C39 C 0.6842(2) 0.5979(3) 0.2627(3) 0.0377(16) Uani 1 1 d . . . . .
H39A H 0.715819 0.608741 0.264131 0.045 Uiso 1 1 calc R U . . .
H39B H 0.664480 0.621956 0.276845 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6706(2) 0.4114(2) 0.2951(2) 0.0339(15) Uani 1 1 d . . . . .
H40A H 0.639123 0.401081 0.300738 0.041 Uiso 1 1 calc R U . . .
H40B H 0.690589 0.393568 0.317766 0.041 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
Yb1 O7 6776(2) ? ?
Yb1 O7 2.188(5) . ?
Yb1 O4 6153(10) ? ?
Yb1 O4 2.27(4) . ?
Yb1 O2 2.28(4) . ?
Yb1 O3 2.34(2) . ?
Yb1 O5 2.36(2) . ?
Yb1 O5 14142(10) ? ?
Yb1 O6 2.37(3) . ?
Yb1 O6 6839(7) ? ?
Yb1 O1 2.38(3) . ?
P1 O7 1.500(5) . ?
P1 C21 1.790(7) . ?
P1 C27 1.793(7) . ?
P1 C33 1.796(7) . ?
O1 C2 1.20(3) . ?
O2 C4 1.29(3) . ?
O3 C7 1.22(3) . ?
O4 C9 1.31(4) . ?
O5 C12 1.25(2) . ?
O6 C14 1.35(3) . ?
F1 C1 1.331(7) . ?
F2 C1 1.333(7) . ?
F3 C1 1.328(7) . ?
C1 C2 1.540(14) . ?
C2 C3 1.419(15) . ?
C3 C4 1.368(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.536(12) . ?
C5 F4 1.334(8) . ?
C5 F6 1.342(8) . ?
C5 F5 1.354(8) . ?
F7 C6 1.314(8) . ?
F8 C6 1.310(8) . ?
F9 C6 1.305(8) . ?
C6 C7 1.551(15) . ?
C7 C8 1.442(13) . ?
C8 C9 1.389(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.532(12) . ?
C10 F10 1.333(8) . ?
C10 F12 1.351(8) . ?
C10 F11 1.356(8) . ?
F13 C11 1.324(8) . ?
F14 C11 1.313(8) . ?
F15 C11 1.313(8) . ?
C11 C12 1.531(13) . ?
C12 C13 1.409(16) . ?
C13 C14 1.380(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.531(14) . ?
C15 F18 1.331(7) . ?
C15 F16 1.334(7) . ?
C15 F17 1.335(7) . ?
C21 C22 1.382(11) . ?
C21 C26 1.392(11) . ?
C22 C23 1.393(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.381(11) . ?
C27 C28 1.405(11) . ?
C28 C29 1.376(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.353(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.401(9) . ?
C33 C38 1.404(9) . ?
C34 C35 1.383(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(10) . ?
C35 C40 1.508(10) . ?
C36 C37 1.371(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.527(10) . ?
C39 C40 1.585(10) 6_565 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
O7 Yb1 O7 67.29(14) ? . ?
O7 Yb1 O4 103.8(5) . . ?
O4 Yb1 O4 47.0(4) ? . ?
O4 Yb1 O2 80.6(3) . . ?
O7 Yb1 O3 71.4(6) . . ?
O4 Yb1 O3 71.9(8) . . ?
O2 Yb1 O3 76.3(7) . . ?
O7 Yb1 O5 146.5(5) . . ?
O4 Yb1 O5 74.2(7) . . ?
O2 Yb1 O5 69.7(8) . . ?
O3 Yb1 O5 134.9(3) . . ?
O7 Yb1 O6 74.1(7) . . ?
O4 Yb1 O6 70.5(6) . . ?
O2 Yb1 O6 138.3(8) . . ?
O3 Yb1 O6 119.7(8) . . ?
O5 Yb1 O6 73.8(8) . . ?
O6 Yb1 O6 33.1(6) . ? ?
7 Yb1 O1 75.9(5) . . ?
O4 Yb1 O1 137.0(9) . . ?
O2 Yb1 O1 77.0(7) . . ?
O3 Yb1 O1 67.4(9) . . ?
O5 Yb1 O1 128.8(7) . . ?
O6 Yb1 O1 143.9(3) . . ?
O7 P1 C21 109.1(3) . . ?
O7 P1 C27 111.2(3) . . ?
C21 P1 C27 105.4(3) . . ?
O7 P1 C33 112.1(3) . . ?
C21 P1 C33 114.1(3) . . ?
C27 P1 C33 104.7(3) . . ?
C2 O1 Yb1 129.1(11) . . ?
C4 O2 Yb1 131(2) . . ?
C7 O3 Yb1 128.2(11) . . ?
C9 O4 Yb1 129.6(16) . . ?
C12 O5 Yb1 137.1(15) . . ?
C14 O6 Yb1 129.2(19) . . ?
F3 C1 F1 107.1(7) . . ?
F3 C1 F2 106.8(7) . . ?
F1 C1 F2 106.2(7) . . ?
F3 C1 C2 112.1(10) . . ?
F1 C1 C2 116.4(11) . . ?
F2 C1 C2 107.8(11) . . ?
O1 C2 C3 130.1(15) . . ?
O1 C2 C1 112.4(13) . . ?
C3 C2 C1 117.2(11) . . ?
C4 C3 C2 122.1(12) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
O2 C4 C3 128.7(18) . . ?
O2 C4 C5 111.0(17) . . ?
C3 C4 C5 120.2(12) . . ?
F4 C5 F6 109.1(7) . . ?
F4 C5 F5 108.1(7) . . ?
F6 C5 F5 107.4(7) . . ?
F4 C5 C4 113.3(10) . . ?
F6 C5 C4 110.9(10) . . ?
F5 C5 C4 107.9(10) . . ?
F9 C6 F8 108.2(8) . . ?
F9 C6 F7 108.1(8) . . ?
F8 C6 F7 106.9(8) . . ?
F9 C6 C7 112.1(11) . . ?
F8 C6 C7 107.0(11) . . ?
F7 C6 C7 114.4(12) . . ?
O3 C7 C8 127.7(12) . . ?
O3 C7 C6 118.4(11) . . ?
C8 C7 C6 113.7(10) . . ?
C9 C8 C7 120.0(11) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O4 C9 C8 123.9(14) . . ?
O4 C9 C10 116.0(14) . . ?
C8 C9 C10 119.7(12) . . ?
F10 C10 F12 108.4(8) . . ?
F10 C10 F11 107.7(8) . . ?
F12 C10 F11 106.8(8) . . ?
F10 C10 C9 113.1(11) . . ?
F12 C10 C9 109.7(12) . . ?
F11 C10 C9 111.0(12) . . ?
F15 C11 F14 107.8(8) . . ?
F15 C11 F13 105.9(8) . . ?
F14 C11 F13 105.8(8) . . ?
F15 C11 C12 111.2(12) . . ?
F14 C11 C12 111.9(13) . . ?
F13 C11 C12 113.8(12) . . ?
O5 C12 C13 126.6(16) . . ?
O5 C12 C11 112.4(15) . . ?
C13 C12 C11 120.9(13) . . ?
C14 C13 C12 119.6(13) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O6 C14 C13 131.4(17) . . ?
O6 C14 C15 112.8(16) . . ?
C13 C14 C15 115.5(12) . . ?
F18 C15 F16 107.5(7) . . ?
F18 C15 F17 105.8(7) . . ?
F16 C15 F17 106.2(7) . . ?
F18 C15 C14 110.6(10) . . ?
F16 C15 C14 114.1(10) . . ?
F17 C15 C14 112.1(10) . . ?
P1 O7 Yb1 163.1(4) . . ?
C22 C21 C26 120.1(7) . . ?
C22 C21 P1 118.7(6) . . ?
C26 C21 P1 121.2(6) . . ?
C21 C22 C23 120.5(10) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.9(10) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 121.2(10) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 119.8(10) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 119.5(9) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C32 C27 C28 119.0(7) . . ?
C32 C27 P1 122.6(6) . . ?
C28 C27 P1 118.1(6) . . ?
C29 C28 C27 120.0(10) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.3(11) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 121.2(9) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 119.7(10) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 119.6(9) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C38 119.0(6) . . ?
C34 C33 P1 112.8(5) . . ?
C38 C33 P1 128.2(5) . . ?
C35 C34 C33 122.4(6) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 115.9(7) . . ?
C34 C35 C40 121.8(6) . . ?
C36 C35 C40 121.6(7) . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 122.3(6) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 116.1(6) . . ?
C37 C38 C39 117.9(6) . . ?
C33 C38 C39 124.4(6) . . ?
C38 C39 C40 111.7(6) . 6_565 ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 6_565 . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 6_565 . ?
H39A C39 H39B 107.9 . . ?
C35 C40 C39 112.7(6) . 6_565 ?
C35 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 6_565 . ?
C35 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 6_565 . ?
H40A C40 H40B 107.8 . . ?

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
Yb1 O1 C2 C3 0(4) . . . . ?
Yb1 O1 C2 C1 173.5(17) . . . . ?
F3 C1 C2 O1 -23(2) . . . . ?
F1 C1 C2 O1 -146.9(19) . . . . ?
F2 C1 C2 O1 94(2) . . . . ?
F3 C1 C2 C3 151.2(13) . . . . ?
F1 C1 C2 C3 27.5(18) . . . . ?
F2 C1 C2 C3 -91.5(15) . . . . ?
O1 C2 C3 C4 -13(3) . . . . ?
C1 C2 C3 C4 173.9(14) . . . . ?
Yb1 O2 C4 C3 4(3) . . . . ?
Yb1 O2 C4 C5 -173.3(12) . . . . ?
C2 C3 C4 O2 11(3) . . . . ?
C2 C3 C4 C5 -172.3(13) . . . . ?
O2 C4 C5 F4 176.8(15) . . . . ?
C3 C4 C5 F4 -0.5(17) . . . . ?
O2 C4 C5 F6 53.7(17) . . . . ?
C3 C4 C5 F6 -123.6(14) . . . . ?
O2 C4 C5 F5 -63.6(17) . . . . ?
C3 C4 C5 F5 119.1(14) . . . . ?
Yb1 O3 C7 C8 31(2) . . . . ?
Yb1 O3 C7 C6 -154.8(9) . . . . ?
F9 C6 C7 O3 6.0(15) . . . . ?
F8 C6 C7 O3 -112.4(13) . . . . ?
F7 C6 C7 O3 129.4(13) . . . . ?
F9 C6 C7 C8 -179.0(10) . . . . ?
F8 C6 C7 C8 62.7(12) . . . . ?
F7 C6 C7 C8 -55.5(13) . . . . ?
O3 C7 C8 C9 -2(2) . . . . ?
C6 C7 C8 C9 -176.3(13) . . . . ?
Yb1 O4 C9 C8 -37(3) . . . . ?
Yb1 O4 C9 C10 149.9(13) . . . . ?
C7 C8 C9 O4 4(3) . . . . ?
C7 C8 C9 C10 176.4(13) . . . . ?
O4 C9 C10 F10 177.1(18) . . . . ?
C8 C9 C10 F10 4(2) . . . . ?
O4 C9 C10 F12 -62(2) . . . . ?
C8 C9 C10 F12 125.2(16) . . . . ?
O4 C9 C10 F11 56(2) . . . . ?
C8 C9 C10 F11 -117.0(16) . . . . ?
Yb1 O5 C12 C13 -9(4) . . . . ?
Yb1 O5 C12 C11 167.4(13) . . . . ?
F15 C11 C12 O5 -160.0(16) . . . . ?
F14 C11 C12 O5 79.3(19) . . . . ?
F13 C11 C12 O5 -41(2) . . . . ?
F15 C11 C12 C13 16(2) . . . . ?
F14 C11 C12 C13 -104.4(19) . . . . ?
F13 C11 C12 C13 135.7(18) . . . . ?
O5 C12 C13 C14 -9(3) . . . . ?
C11 C12 C13 C14 175.8(16) . . . . ?
Yb1 O6 C14 C13 -9(3) . . . . ?
Yb1 O6 C14 C15 177.3(10) . . . . ?
C12 C13 C14 O6 17(3) . . . . ?
C12 C13 C14 C15 -168.8(16) . . . . ?
O6 C14 C15 F18 -91.3(15) . . . . ?
C13 C14 C15 F18 93.8(14) . . . . ?
O6 C14 C15 F16 147.3(13) . . . . ?
C13 C14 C15 F16 -27.6(17) . . . . ?
O6 C14 C15 F17 26.6(16) . . . . ?
C13 C14 C15 F17 -148.3(13) . . . . ?
C21 P1 O7 Yb1 -146.2(11) . . . . ?
C27 P1 O7 Yb1 -30.4(12) . . . . ?
C33 P1 O7 Yb1 86.4(11) . . . . ?
O7 P1 C21 C22 -20.2(8) . . . . ?
C27 P1 C21 C22 -139.7(7) . . . . ?
C33 P1 C21 C22 106.0(7) . . . . ?
O7 P1 C21 C26 157.2(7) . . . . ?
C27 P1 C21 C26 37.7(8) . . . . ?
C33 P1 C21 C26 -76.5(7) . . . . ?
C26 C21 C22 C23 0.1(14) . . . . ?
P1 C21 C22 C23 177.6(8) . . . . ?
C21 C22 C23 C24 -0.5(18) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C21 0.1(18) . . . . ?
C22 C21 C26 C25 0.1(14) . . . . ?
P1 C21 C26 C25 -177.3(8) . . . . ?
O7 P1 C27 C32 149.4(6) . . . . ?
C21 P1 C27 C32 -92.5(6) . . . . ?
C33 P1 C27 C32 28.1(6) . . . . ?
O7 P1 C27 C28 -35.8(6) . . . . ?
C21 P1 C27 C28 82.3(6) . . . . ?
C33 P1 C27 C28 -157.0(6) . . . . ?
C32 C27 C28 C29 -0.4(11) . . . . ?
P1 C27 C28 C29 -175.4(7) . . . . ?
C27 C28 C29 C30 0.8(14) . . . . ?
C28 C29 C30 C31 -0.8(15) . . . . ?
C29 C30 C31 C32 0.3(14) . . . . ?
C28 C27 C32 C31 0.0(11) . . . . ?
P1 C27 C32 C31 174.8(6) . . . . ?
C30 C31 C32 C27 0.0(12) . . . . ?
O7 P1 C33 C34 -54.8(5) . . . . ?
C21 P1 C33 C34 -179.5(4) . . . . ?
C27 P1 C33 C34 65.9(5) . . . . ?
O7 P1 C33 C38 122.5(6) . . . . ?
C21 P1 C33 C38 -2.1(7) . . . . ?
C27 P1 C33 C38 -116.8(6) . . . . ?
C38 C33 C34 C35 3.3(9) . . . . ?
P1 C33 C34 C35 -179.1(5) . . . . ?
C33 C34 C35 C36 14.0(9) . . . . ?
C33 C34 C35 C40 -156.2(6) . . . . ?
C34 C35 C36 C37 -16.2(9) . . . . ?
C40 C35 C36 C37 154.1(6) . . . . ?
C35 C36 C37 C38 1.2(10) . . . . ?
C36 C37 C38 C33 16.2(9) . . . . ?
C36 C37 C38 C39 -149.7(7) . . . . ?
C34 C33 C38 C37 -18.1(8) . . . . ?
P1 C33 C38 C37 164.6(5) . . . . ?
C34 C33 C38 C39 146.8(6) . . . . ?
P1 C33 C38 C39 -30.5(9) . . . . ?
C37 C38 C39 C40 95.6(7) . . . 6_565 ?
C33 C38 C39 C40 -69.1(9) . . . 6_565 ?
C34 C35 C40 C39 103.6(7) . . . 6_565 ?
C36 C35 C40 C39 -66.2(8) . . . 6_565 ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

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


####################################################################### 
# 
# 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_HF01
_database_code_depnum_ccdc_archive 'CCDC 2297631'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes
France
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 25 novembre 2022                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H37 Dy F18 O8 P2'
_chemical_formula_sum            'C55 H37 Dy F18 O8 P2'
_chemical_formula_weight         1392.28
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   14.0066(11)
_cell_length_b                   19.4597(17)
_cell_length_c                   20.4412(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.335(3)
_cell_angle_gamma                90
_cell_volume                     5566.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9781
_cell_measurement_theta_min      2.2522
_cell_measurement_theta_max      27.4835
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0315730
_diffrn_orient_matrix_UB_21      -0.0125076
_diffrn_orient_matrix_UB_31      0.0628680
_diffrn_orient_matrix_UB_12      -0.0373427
_diffrn_orient_matrix_UB_22      0.0259639
_diffrn_orient_matrix_UB_32      0.0239194
_diffrn_orient_matrix_UB_13      -0.0248516
_diffrn_orient_matrix_UB_23      -0.0416888
_diffrn_orient_matrix_UB_33      0.0064542


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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2756
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.513
_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  0.668
_exptl_absorpt_correction_T_max  0.886

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        3                                        #
# Total number of frames [*] :      305                                        #
# Total length of scans  [*] :   305.00 (deg.)                                 #
# Rotation speed         [*] :    10.00 sec./deg.                              #
# Total exposition time  [*] :           50 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Phi     10.0  1.00    34.0   208  208.0    0.1  270.3  316.0   24.0 150.0 #
#  3 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0399
_diffrn_reflns_av_r_equivalents  0.0545
_diffrn_reflns_number            64023
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             12726
_reflns_number_gt                11156
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0646P)²+19.0744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12726
_refine_ls_number_parameters     749
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.135

#------------------------------------------------------------------------------#
#               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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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 0.52324(2) 0.28204(2) 0.74049(2) 0.02324(7) Uani 1 1 d . . . . .
P1 P 0.27042(7) 0.29168(5) 0.79092(5) 0.0232(2) Uani 1 1 d . . . . .
P2 P 0.51429(7) 0.09705(5) 0.78339(5) 0.0226(2) Uani 1 1 d . . . . .
O8 O 0.5199(2) 0.17375(15) 0.77828(13) 0.0279(6) Uani 1 1 d . . . . .
O1 O 0.4765(2) 0.35394(15) 0.65160(14) 0.0304(6) Uani 1 1 d . . . . .
O2 O 0.4485(2) 0.21262(15) 0.65309(14) 0.0299(6) Uani 1 1 d . . . . .
O3 O 0.5667(3) 0.39410(17) 0.76336(16) 0.0401(8) Uani 1 1 d . . . . .
O4 O 0.5168(2) 0.30008(17) 0.85805(14) 0.0341(7) Uani 1 1 d . . . . .
O5 O 0.6399(2) 0.26681(17) 0.66254(14) 0.0323(7) Uani 1 1 d . . . . .
O6 O 0.6790(2) 0.26964(19) 0.79433(16) 0.0384(8) Uani 1 1 d . . . . .
O7 O 0.3672(2) 0.29093(15) 0.76167(14) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.4749(3) 0.4106(3) 0.5517(2) 0.0355(10) Uani 1 1 d . . . . .
C2 C 0.4651(3) 0.3450(2) 0.5914(2) 0.0304(9) Uani 1 1 d . . . . .
C3 C 0.4435(4) 0.2844(2) 0.5585(2) 0.0346(10) Uani 1 1 d . . . . .
H3 H 0.434396 0.284651 0.512237 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4350(4) 0.2230(2) 0.5930(2) 0.0338(10) Uani 1 1 d . . . . .
C5 C 0.4014(5) 0.1605(3) 0.5532(2) 0.0453(13) Uani 1 1 d . . . . .
C6 C 0.6133(4) 0.5042(3) 0.7951(4) 0.0556(15) Uani 1 1 d . . . . .
C7 C 0.5838(3) 0.4311(3) 0.8126(3) 0.0387(10) Uani 1 1 d . . . . .
C8 C 0.5779(4) 0.4127(3) 0.8780(3) 0.0464(12) Uani 1 1 d . . . . .
H8 H 0.596570 0.444397 0.911418 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5445(4) 0.3473(3) 0.8947(2) 0.0435(11) Uani 1 1 d . . . . .
C10 C 0.5401(6) 0.3321(4) 0.9676(3) 0.0644(18) Uani 1 1 d . . . . .
C11 C 0.7663(4) 0.2500(3) 0.5929(3) 0.0488(13) Uani 1 1 d . . . . .
C12 C 0.7266(4) 0.2557(3) 0.6615(2) 0.0389(10) Uani 1 1 d . . . . .
C13 C 0.7917(4) 0.2492(4) 0.7145(3) 0.0516(14) Uani 1 1 d . . . . .
H13 H 0.856736 0.238736 0.707611 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7601(4) 0.2581(3) 0.7783(3) 0.0433(11) Uani 1 1 d . . . . .
C15 C 0.8363(4) 0.2530(5) 0.8340(3) 0.0659(19) Uani 1 1 d . . . . .
C21 C 0.2632(3) 0.3584(2) 0.85172(19) 0.0272(8) Uani 1 1 d . . . . .
C22 C 0.3225(4) 0.4151(2) 0.8477(2) 0.0374(10) Uani 1 1 d . . . . .
H22 H 0.366174 0.418240 0.813468 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3181(5) 0.4676(3) 0.8939(3) 0.0477(13) Uani 1 1 d . . . . .
H23 H 0.359291 0.506167 0.891545 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2535(4) 0.4633(3) 0.9432(2) 0.0460(12) Uani 1 1 d . . . . .
H24 H 0.249732 0.499394 0.974185 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1945(4) 0.4066(3) 0.9474(2) 0.0466(12) Uani 1 1 d . . . . .
H25 H 0.150239 0.403958 0.981354 0.056 Uiso 1 1 calc R U . . .
C26 C 0.1998(4) 0.3536(3) 0.9024(2) 0.0382(10) Uani 1 1 d . . . . .
H26 H 0.160380 0.314182 0.906029 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1819(3) 0.3112(2) 0.7276(2) 0.0304(9) Uani 1 1 d . . . . .
C28 C 0.0926(4) 0.3362(2) 0.7407(3) 0.0431(12) Uani 1 1 d . . . . .
H28 H 0.076148 0.344953 0.784573 0.052 Uiso 1 1 calc R U . . .
C29 C 0.0267(5) 0.3485(3) 0.6892(4) 0.0592(17) Uani 1 1 d . . . . .
H29 H -0.035175 0.365401 0.698014 0.071 Uiso 1 1 calc R U . . .
C30 C 0.0508(6) 0.3364(3) 0.6258(4) 0.069(2) Uani 1 1 d . . . . .
H30 H 0.005038 0.344616 0.591086 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1404(6) 0.3125(4) 0.6118(3) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.156541 0.304585 0.567709 0.080 Uiso 1 1 calc R U . . .
C32 C 0.2070(4) 0.3000(3) 0.6629(2) 0.0429(12) Uani 1 1 d . . . . .
H32 H 0.269201 0.283930 0.653804 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2439(3) 0.2143(2) 0.8349(2) 0.0258(8) Uani 1 1 d . . . . .
C34 C 0.3176(3) 0.1951(2) 0.88011(19) 0.0260(8) Uani 1 1 d . . . . .
H34 H 0.375697 0.220322 0.881787 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3068(3) 0.1398(2) 0.9224(2) 0.0290(8) Uani 1 1 d . . . . .
C36 C 0.2143(3) 0.1150(2) 0.9288(2) 0.0344(10) Uani 1 1 d . . . . .
H36 H 0.200301 0.086398 0.964817 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1429(3) 0.1319(2) 0.8830(2) 0.0348(10) Uani 1 1 d . . . . .
H37 H 0.080597 0.113640 0.887532 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1598(3) 0.1751(2) 0.8303(2) 0.0301(9) Uani 1 1 d . . . . .
C39 C 0.1001(3) 0.1623(2) 0.7675(2) 0.0335(9) Uani 1 1 d . . . . .
H39A H 0.083569 0.206751 0.746465 0.040 Uiso 1 1 calc R U . . .
H39B H 0.039850 0.138976 0.778196 0.040 Uiso 1 1 calc R U . . .
C40 C 0.1566(3) 0.1162(3) 0.7183(2) 0.0378(10) Uani 1 1 d . . . . .
H40A H 0.110593 0.086398 0.693621 0.045 Uiso 1 1 calc R U . . .
H40B H 0.187455 0.146421 0.686484 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5458(3) 0.0549(2) 0.70897(19) 0.0254(8) Uani 1 1 d . . . . .
C42 C 0.6215(3) 0.0823(2) 0.6750(2) 0.0314(9) Uani 1 1 d . . . . .
H42 H 0.652330 0.123120 0.690154 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6516(4) 0.0499(3) 0.6191(2) 0.0403(11) Uani 1 1 d . . . . .
H43 H 0.703039 0.068402 0.595909 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6068(4) -0.0091(3) 0.5974(2) 0.0457(12) Uani 1 1 d . . . . .
H44 H 0.627785 -0.031392 0.559214 0.055 Uiso 1 1 calc R U . . .
C45 C 0.5321(4) -0.0363(3) 0.6303(3) 0.0462(12) Uani 1 1 d . . . . .
H45 H 0.501768 -0.077134 0.614778 0.055 Uiso 1 1 calc R U . . .
C46 C 0.5008(3) -0.0044(2) 0.6860(2) 0.0355(10) Uani 1 1 d . . . . .
H46 H 0.448612 -0.023021 0.708408 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6027(3) 0.0698(2) 0.84442(19) 0.0260(8) Uani 1 1 d . . . . .
C48 C 0.6408(3) 0.0040(2) 0.8442(2) 0.0330(9) Uani 1 1 d . . . . .
H48 H 0.618069 -0.028527 0.812596 0.040 Uiso 1 1 calc R U . . .
C49 C 0.7117(3) -0.0142(3) 0.8897(3) 0.0393(11) Uani 1 1 d . . . . .
H49 H 0.737863 -0.059189 0.889436 0.047 Uiso 1 1 calc R U . . .
C50 C 0.7447(4) 0.0334(3) 0.9360(2) 0.0425(12) Uani 1 1 d . . . . .
H50 H 0.792827 0.020674 0.967850 0.051 Uiso 1 1 calc R U . . .
C51 C 0.7075(4) 0.0989(3) 0.9358(2) 0.0404(11) Uani 1 1 d . . . . .
H51 H 0.730582 0.131312 0.967358 0.048 Uiso 1 1 calc R U . . .
C52 C 0.6366(3) 0.1181(2) 0.8898(2) 0.0329(9) Uani 1 1 d . . . . .
H52 H 0.611770 0.163485 0.889360 0.039 Uiso 1 1 calc R U . . .
C53 C 0.3955(3) 0.0671(2) 0.79778(19) 0.0256(8) Uani 1 1 d . . . . .
C54 C 0.3653(3) 0.0267(2) 0.8505(2) 0.0288(8) Uani 1 1 d . . . . .
C55 C 0.2750(3) -0.0034(2) 0.8418(2) 0.0340(9) Uani 1 1 d . . . . .
H55 H 0.257898 -0.039750 0.870027 0.041 Uiso 1 1 calc R U . . .
C56 C 0.2099(3) 0.0180(2) 0.7937(2) 0.0365(10) Uani 1 1 d . . . . .
H56 H 0.149528 -0.004078 0.789033 0.044 Uiso 1 1 calc R U . . .
C57 C 0.2320(3) 0.0716(2) 0.7519(2) 0.0314(9) Uani 1 1 d . . . . .
C58 C 0.3279(3) 0.0901(2) 0.7503(2) 0.0274(8) Uani 1 1 d . . . . .
H58 H 0.348033 0.119053 0.716031 0.033 Uiso 1 1 calc R U . . .
C59 C 0.4099(3) 0.0294(2) 0.9191(2) 0.0313(9) Uani 1 1 d . . . . .
H59A H 0.479348 0.020317 0.917552 0.038 Uiso 1 1 calc R U . . .
H59B H 0.381444 -0.006791 0.946197 0.038 Uiso 1 1 calc R U . . .
C60 C 0.3935(3) 0.1021(2) 0.9516(2) 0.0319(9) Uani 1 1 d . . . . .
H60A H 0.385544 0.095817 0.999127 0.038 Uiso 1 1 calc R U . . .
H60B H 0.451025 0.130840 0.946180 0.038 Uiso 1 1 calc R U . . .
F1 F 0.5637(3) 0.4345(2) 0.5575(2) 0.0695(11) Uani 1 1 d . . . . .
F2 F 0.4587(3) 0.40204(17) 0.48669(14) 0.0560(9) Uani 1 1 d . . . . .
F3 F 0.4165(3) 0.45957(17) 0.56944(16) 0.0549(8) Uani 1 1 d . . . . .
F4 F 0.4541(6) 0.1521(3) 0.4991(3) 0.0831(12) Uani 0.672(5) 1 d . . P A 1
F5 F 0.3160(6) 0.1699(3) 0.5266(3) 0.0831(12) Uani 0.672(5) 1 d . . P A 1
F6 F 0.4035(6) 0.1027(3) 0.5844(4) 0.0831(12) Uani 0.672(5) 1 d . . P A 1
F4B F 0.3283(12) 0.1272(7) 0.5840(7) 0.0831(12) Uani 0.328(5) 1 d . . P A 2
F5B F 0.4645(13) 0.1105(7) 0.5548(7) 0.0831(12) Uani 0.328(5) 1 d . . P A 2
F6B F 0.3729(13) 0.1675(7) 0.4921(7) 0.0831(12) Uani 0.328(5) 1 d . . P A 2
F7 F 0.6218(3) 0.5460(2) 0.8461(3) 0.0885(15) Uani 1 1 d . . . . .
F8 F 0.5491(3) 0.5316(2) 0.7529(3) 0.0935(16) Uani 1 1 d . . . . .
F9 F 0.6966(3) 0.5035(2) 0.7666(2) 0.0732(11) Uani 1 1 d . . . . .
F10 F 0.4556(10) 0.3078(8) 0.9813(4) 0.1089(19) Uani 0.536(6) 1 d D . P B 1
F11 F 0.6048(10) 0.2818(6) 0.9812(4) 0.1089(19) Uani 0.536(6) 1 d D . P B 1
F12 F 0.5612(10) 0.3837(6) 1.0065(4) 0.1089(19) Uani 0.536(6) 1 d D . P B 1
F10B F 0.6065(11) 0.3536(8) 1.0072(5) 0.1089(19) Uani 0.464(6) 1 d D . P B 2
F11B F 0.4538(10) 0.3563(8) 0.9885(5) 0.1089(19) Uani 0.464(6) 1 d D . P B 2
F12B F 0.5221(12) 0.2648(7) 0.9839(4) 0.1089(19) Uani 0.464(6) 1 d D . P B 2
F13 F 0.8249(8) 0.2964(6) 0.5767(5) 0.0782(12) Uani 0.498(7) 1 d D . P C 1
F14 F 0.6971(8) 0.2450(6) 0.5436(4) 0.0782(12) Uani 0.498(7) 1 d D . P C 1
F15 F 0.8099(8) 0.1888(5) 0.5857(4) 0.0782(12) Uani 0.498(7) 1 d D . P C 1
F13B F 0.7154(8) 0.2109(5) 0.5566(4) 0.0782(12) Uani 0.502(7) 1 d D . P C 2
F14B F 0.8553(8) 0.2174(5) 0.5964(4) 0.0782(12) Uani 0.502(7) 1 d D . P C 2
F15B F 0.7830(8) 0.3118(6) 0.5743(5) 0.0782(12) Uani 0.502(7) 1 d D . P C 2
F16 F 0.8673(5) 0.1801(5) 0.8361(3) 0.0854(14) Uani 0.659(6) 1 d . . P D 1
F17 F 0.8061(10) 0.2568(8) 0.8911(8) 0.0854(14) Uani 0.659(6) 1 d . . P D 1
F18 F 0.9168(5) 0.2806(5) 0.8236(4) 0.0854(14) Uani 0.659(6) 1 d . . P D 1
F16B F 0.9066(10) 0.2180(10) 0.8272(7) 0.0854(14) Uani 0.341(6) 1 d . . P D 2
F17B F 0.797(2) 0.2403(15) 0.8916(15) 0.0854(14) Uani 0.341(6) 1 d . . P D 2
F18B F 0.8717(10) 0.3222(9) 0.8419(7) 0.0854(14) Uani 0.341(6) 1 d . . P D 2



#------------------------------------------------------------------------------#
#                              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 O8 2.246(3) . ?
Dy1 O7 2.252(3) . ?
Dy1 O3 2.307(3) . ?
Dy1 O5 2.347(3) . ?
Dy1 O1 2.364(3) . ?
Dy1 O6 2.416(3) . ?
Dy1 O4 2.434(3) . ?
Dy1 O2 2.441(3) . ?
P1 O7 1.504(3) . ?
P1 C27 1.796(4) . ?
P1 C33 1.801(4) . ?
P1 C21 1.803(4) . ?
P2 O8 1.498(3) . ?
P2 C41 1.799(4) . ?
P2 C53 1.798(4) . ?
P2 C47 1.801(4) . ?
O1 C2 1.247(5) . ?
O2 C4 1.252(5) . ?
O3 C7 1.254(6) . ?
O4 C9 1.238(6) . ?
O5 C12 1.235(6) . ?
O6 C14 1.216(6) . ?
C1 F3 1.316(6) . ?
C1 F1 1.329(6) . ?
C1 F2 1.350(5) . ?
C1 C2 1.521(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.526(7) . ?
C5 F6 1.292(9) . ?
C5 F6B 1.304(15) . ?
C5 F5 1.308(9) . ?
C5 F5B 1.313(17) . ?
C5 F4 1.364(9) . ?
C5 F4B 1.385(17) . ?
C6 F7 1.324(7) . ?
C6 F9 1.324(7) . ?
C6 F8 1.332(8) . ?
C6 C7 1.527(8) . ?
C7 C8 1.388(8) . ?
C8 C9 1.402(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.524(8) . ?
C10 F10B 1.278(15) . ?
C10 F12 1.306(13) . ?
C10 F10 1.316(14) . ?
C10 F11 1.354(14) . ?
C10 F12B 1.377(16) . ?
C10 F11B 1.381(16) . ?
C11 F13B 1.262(11) . ?
C11 F13 1.273(12) . ?
C11 F15B 1.285(12) . ?
C11 F15 1.349(12) . ?
C11 F14 1.372(12) . ?
C11 F14B 1.397(12) . ?
C11 C12 1.534(6) . ?
C12 C13 1.393(8) . ?
C13 C14 1.404(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.531(8) . ?
C15 F16B 1.211(18) . ?
C15 F17 1.260(17) . ?
C15 F18 1.274(9) . ?
C15 F17B 1.34(3) . ?
C15 F18B 1.441(18) . ?
C15 F16 1.485(12) . ?
C21 C22 1.386(6) . ?
C21 C26 1.394(6) . ?
C22 C23 1.393(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.379(7) . ?
C27 C32 1.400(7) . ?
C28 C29 1.392(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.403(6) . ?
C33 C34 1.407(6) . ?
C34 C35 1.393(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(6) . ?
C35 C60 1.520(6) . ?
C36 C37 1.382(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.523(6) . ?
C39 C40 1.583(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C57 1.510(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.387(6) . ?
C41 C42 1.397(6) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.387(6) . ?
C47 C52 1.390(6) . ?
C48 C49 1.379(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.402(6) . ?
C53 C54 1.413(6) . ?
C54 C55 1.399(6) . ?
C54 C59 1.513(6) . ?
C55 C56 1.377(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.584(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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
O8 Dy1 O7 88.39(11) . . ?
O8 Dy1 O3 145.73(11) . . ?
O7 Dy1 O3 97.97(12) . . ?
O8 Dy1 O5 98.04(11) . . ?
O7 Dy1 O5 148.01(11) . . ?
O3 Dy1 O5 94.12(12) . . ?
O8 Dy1 O1 144.16(10) . . ?
O7 Dy1 O1 82.06(11) . . ?
O3 Dy1 O1 70.06(11) . . ?
O5 Dy1 O1 74.43(11) . . ?
O8 Dy1 O6 77.33(12) . . ?
O7 Dy1 O6 141.80(11) . . ?
O3 Dy1 O6 77.06(13) . . ?
O5 Dy1 O6 69.87(11) . . ?
O1 Dy1 O6 128.75(11) . . ?
O8 Dy1 O4 78.08(11) . . ?
O7 Dy1 O4 73.97(11) . . ?
O3 Dy1 O4 71.56(11) . . ?
O5 Dy1 O4 138.02(11) . . ?
O1 Dy1 O4 130.78(11) . . ?
O6 Dy1 O4 68.51(11) . . ?
O8 Dy1 O2 73.63(10) . . ?
O7 Dy1 O2 78.05(11) . . ?
O3 Dy1 O2 140.64(11) . . ?
O5 Dy1 O2 73.89(11) . . ?
O1 Dy1 O2 70.61(10) . . ?
O6 Dy1 O2 129.08(11) . . ?
O4 Dy1 O2 140.39(11) . . ?
O7 P1 C27 108.8(2) . . ?
O7 P1 C33 113.47(18) . . ?
C27 P1 C33 112.7(2) . . ?
O7 P1 C21 111.00(19) . . ?
C27 P1 C21 106.8(2) . . ?
C33 P1 C21 103.84(19) . . ?
O8 P2 C41 112.35(18) . . ?
O8 P2 C53 112.68(18) . . ?
C41 P2 C53 104.54(19) . . ?
O8 P2 C47 107.75(18) . . ?
C41 P2 C47 105.42(19) . . ?
C53 P2 C47 113.93(19) . . ?
P2 O8 Dy1 163.85(18) . . ?
C2 O1 Dy1 134.1(3) . . ?
C4 O2 Dy1 132.2(3) . . ?
C7 O3 Dy1 138.3(3) . . ?
C9 O4 Dy1 132.9(3) . . ?
C12 O5 Dy1 138.3(3) . . ?
C14 O6 Dy1 137.1(3) . . ?
P1 O7 Dy1 167.12(19) . . ?
F3 C1 F1 108.2(4) . . ?
F3 C1 F2 106.2(4) . . ?
F1 C1 F2 104.4(4) . . ?
F3 C1 C2 113.0(4) . . ?
F1 C1 C2 110.5(4) . . ?
F2 C1 C2 113.9(4) . . ?
O1 C2 C3 127.9(4) . . ?
O1 C2 C1 113.4(4) . . ?
C3 C2 C1 118.7(4) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O2 C4 C3 128.4(4) . . ?
O2 C4 C5 115.1(4) . . ?
C3 C4 C5 116.4(4) . . ?
F6 C5 F5 109.2(6) . . ?
F6B C5 F5B 106.3(10) . . ?
F6 C5 F4 107.1(6) . . ?
F5 C5 F4 101.2(5) . . ?
F6B C5 F4B 106.3(10) . . ?
F5B C5 F4B 98.7(10) . . ?
F6 C5 C4 115.5(4) . . ?
F6B C5 C4 120.2(7) . . ?
F5 C5 C4 111.6(5) . . ?
F5B C5 C4 112.6(7) . . ?
F4 C5 C4 111.3(5) . . ?
F4B C5 C4 110.4(6) . . ?
F7 C6 F9 107.4(5) . . ?
F7 C6 F8 107.4(5) . . ?
F9 C6 F8 107.7(6) . . ?
F7 C6 C7 113.8(6) . . ?
F9 C6 C7 110.3(5) . . ?
F8 C6 C7 110.0(4) . . ?
O3 C7 C8 127.4(5) . . ?
O3 C7 C6 113.0(5) . . ?
C8 C7 C6 119.6(5) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
O4 C9 C8 128.7(5) . . ?
O4 C9 C10 115.0(5) . . ?
C8 C9 C10 116.2(5) . . ?
F12 C10 F10 109.2(9) . . ?
F12 C10 F11 107.3(8) . . ?
F10 C10 F11 107.3(9) . . ?
F10B C10 F12B 107.1(9) . . ?
F10B C10 F11B 108.4(9) . . ?
F12B C10 F11B 94.5(9) . . ?
F10B C10 C9 119.9(8) . . ?
F12 C10 C9 115.4(8) . . ?
F10 C10 C9 110.5(6) . . ?
F11 C10 C9 106.8(6) . . ?
F12B C10 C9 115.9(6) . . ?
F11B C10 C9 107.8(7) . . ?
F13B C11 F15B 119.8(8) . . ?
F13 C11 F15 107.4(7) . . ?
F13 C11 F14 107.7(8) . . ?
F15 C11 F14 99.6(7) . . ?
F13B C11 F14B 103.8(7) . . ?
F15B C11 F14B 105.5(7) . . ?
F13B C11 C12 111.3(6) . . ?
F13 C11 C12 116.6(6) . . ?
F15B C11 C12 106.2(6) . . ?
F15 C11 C12 110.3(6) . . ?
F14 C11 C12 113.8(5) . . ?
F14B C11 C12 110.0(6) . . ?
O5 C12 C13 128.0(5) . . ?
O5 C12 C11 115.0(5) . . ?
C13 C12 C11 117.0(5) . . ?
C12 C13 C14 119.4(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
O6 C14 C13 127.3(5) . . ?
O6 C14 C15 116.2(5) . . ?
C13 C14 C15 116.5(5) . . ?
F17 C15 F18 117.5(8) . . ?
F16B C15 F17B 111.0(16) . . ?
F16B C15 F18B 105.2(11) . . ?
F17B C15 F18B 102.9(14) . . ?
F17 C15 F16 97.9(10) . . ?
F18 C15 F16 98.5(7) . . ?
F16B C15 C14 119.8(9) . . ?
F17 C15 C14 115.8(8) . . ?
F18 C15 C14 116.3(6) . . ?
F17B C15 C14 111.7(12) . . ?
F18B C15 C14 104.4(8) . . ?
F16 C15 C14 106.1(6) . . ?
C22 C21 C26 119.9(4) . . ?
C22 C21 P1 118.8(3) . . ?
C26 C21 P1 121.3(3) . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C28 C27 C32 120.2(4) . . ?
C28 C27 P1 122.6(4) . . ?
C32 C27 P1 117.1(4) . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 119.7(6) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C38 C33 C34 119.5(4) . . ?
C38 C33 P1 127.6(3) . . ?
C34 C33 P1 112.9(3) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 116.8(4) . . ?
C34 C35 C60 120.7(4) . . ?
C36 C35 C60 121.9(4) . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 121.7(4) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 116.3(4) . . ?
C37 C38 C39 116.6(4) . . ?
C33 C38 C39 125.2(4) . . ?
C38 C39 C40 110.9(4) . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C57 C40 C39 113.3(4) . . ?
C57 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C57 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C46 C41 C42 119.5(4) . . ?
C46 C41 P2 122.8(3) . . ?
C42 C41 P2 117.6(3) . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.8(4) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C48 C47 C52 120.3(4) . . ?
C48 C47 P2 121.5(3) . . ?
C52 C47 P2 118.1(3) . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.9(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C51 119.0(4) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C58 C53 C54 119.4(4) . . ?
C58 C53 P2 112.7(3) . . ?
C54 C53 P2 127.8(3) . . ?
C55 C54 C53 115.7(4) . . ?
C55 C54 C59 118.0(4) . . ?
C53 C54 C59 124.2(4) . . ?
C56 C55 C54 122.2(4) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C55 C56 C57 120.5(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C58 116.6(4) . . ?
C56 C57 C40 122.7(4) . . ?
C58 C57 C40 119.9(4) . . ?
C57 C58 C53 121.7(4) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
C54 C59 C60 111.0(3) . . ?
C54 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
C54 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C35 C60 C59 113.2(4) . . ?
C35 C60 H60A 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C35 C60 H60B 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.8 . . ?

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
C41 P2 O8 Dy1 22.8(8) . . . . ?
C53 P2 O8 Dy1 -95.0(7) . . . . ?
C47 P2 O8 Dy1 138.5(7) . . . . ?
C27 P1 O7 Dy1 -175.1(8) . . . . ?
C33 P1 O7 Dy1 -48.8(9) . . . . ?
C21 P1 O7 Dy1 67.7(9) . . . . ?
Dy1 O1 C2 C3 25.6(7) . . . . ?
Dy1 O1 C2 C1 -155.8(3) . . . . ?
F3 C1 C2 O1 -56.0(5) . . . . ?
F1 C1 C2 O1 65.4(5) . . . . ?
F2 C1 C2 O1 -177.4(4) . . . . ?
F3 C1 C2 C3 122.7(5) . . . . ?
F1 C1 C2 C3 -115.9(5) . . . . ?
F2 C1 C2 C3 1.4(6) . . . . ?
O1 C2 C3 C4 -2.2(8) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
Dy1 O2 C4 C3 -13.1(8) . . . . ?
Dy1 O2 C4 C5 169.3(3) . . . . ?
C2 C3 C4 O2 -3.4(9) . . . . ?
C2 C3 C4 C5 174.2(5) . . . . ?
O2 C4 C5 F6 -9.0(9) . . . . ?
C3 C4 C5 F6 173.1(7) . . . . ?
O2 C4 C5 F6B 170.7(11) . . . . ?
C3 C4 C5 F6B -7.2(13) . . . . ?
O2 C4 C5 F5 116.4(6) . . . . ?
C3 C4 C5 F5 -61.5(7) . . . . ?
O2 C4 C5 F5B -62.8(10) . . . . ?
C3 C4 C5 F5B 119.4(10) . . . . ?
O2 C4 C5 F4 -131.4(5) . . . . ?
C3 C4 C5 F4 50.8(7) . . . . ?
O2 C4 C5 F4B 46.5(9) . . . . ?
C3 C4 C5 F4B -131.4(8) . . . . ?
Dy1 O3 C7 C8 -2.3(9) . . . . ?
Dy1 O3 C7 C6 178.2(4) . . . . ?
F7 C6 C7 O3 173.2(5) . . . . ?
F9 C6 C7 O3 -66.0(6) . . . . ?
F8 C6 C7 O3 52.6(7) . . . . ?
F7 C6 C7 C8 -6.3(8) . . . . ?
F9 C6 C7 C8 114.4(6) . . . . ?
F8 C6 C7 C8 -127.0(6) . . . . ?
O3 C7 C8 C9 -4.0(9) . . . . ?
C6 C7 C8 C9 175.5(5) . . . . ?
Dy1 O4 C9 C8 10.3(9) . . . . ?
Dy1 O4 C9 C10 -170.5(4) . . . . ?
C7 C8 C9 O4 -0.5(9) . . . . ?
C7 C8 C9 C10 -179.7(6) . . . . ?
O4 C9 C10 F10B 141.8(10) . . . . ?
C8 C9 C10 F10B -38.9(13) . . . . ?
O4 C9 C10 F12 -174.2(9) . . . . ?
C8 C9 C10 F12 5.1(11) . . . . ?
O4 C9 C10 F10 -49.7(10) . . . . ?
C8 C9 C10 F10 129.6(9) . . . . ?
O4 C9 C10 F11 66.6(9) . . . . ?
C8 C9 C10 F11 -114.1(8) . . . . ?
O4 C9 C10 F12B 10.7(12) . . . . ?
C8 C9 C10 F12B -170.0(10) . . . . ?
O4 C9 C10 F11B -93.6(9) . . . . ?
C8 C9 C10 F11B 85.7(9) . . . . ?
Dy1 O5 C12 C13 -1.5(9) . . . . ?
Dy1 O5 C12 C11 179.7(3) . . . . ?
F13B C11 C12 O5 -47.5(9) . . . . ?
F13 C11 C12 O5 114.6(9) . . . . ?
F15B C11 C12 O5 84.4(8) . . . . ?
F15 C11 C12 O5 -122.7(7) . . . . ?
F14 C11 C12 O5 -11.8(9) . . . . ?
F14B C11 C12 O5 -161.9(6) . . . . ?
F13B C11 C12 C13 133.6(8) . . . . ?
F13 C11 C12 C13 -64.4(10) . . . . ?
F15B C11 C12 C13 -94.6(8) . . . . ?
F15 C11 C12 C13 58.4(8) . . . . ?
F14 C11 C12 C13 169.3(7) . . . . ?
F14B C11 C12 C13 19.1(8) . . . . ?
O5 C12 C13 C14 -2.6(10) . . . . ?
C11 C12 C13 C14 176.2(5) . . . . ?
Dy1 O6 C14 C13 2.1(10) . . . . ?
Dy1 O6 C14 C15 -178.1(5) . . . . ?
C12 C13 C14 O6 2.2(10) . . . . ?
C12 C13 C14 C15 -177.6(6) . . . . ?
O6 C14 C15 F16B 152.2(12) . . . . ?
C13 C14 C15 F16B -28.0(14) . . . . ?
O6 C14 C15 F17 4.5(13) . . . . ?
C13 C14 C15 F17 -175.7(10) . . . . ?
O6 C14 C15 F18 -139.8(8) . . . . ?
C13 C14 C15 F18 40.0(11) . . . . ?
O6 C14 C15 F17B 20.0(17) . . . . ?
C13 C14 C15 F17B -160.2(16) . . . . ?
O6 C14 C15 F18B -90.6(9) . . . . ?
C13 C14 C15 F18B 89.3(9) . . . . ?
O6 C14 C15 F16 111.9(6) . . . . ?
C13 C14 C15 F16 -68.3(7) . . . . ?
O7 P1 C21 C22 25.1(4) . . . . ?
C27 P1 C21 C22 -93.3(4) . . . . ?
C33 P1 C21 C22 147.4(4) . . . . ?
O7 P1 C21 C26 -154.5(4) . . . . ?
C27 P1 C21 C26 87.1(4) . . . . ?
C33 P1 C21 C26 -32.2(4) . . . . ?
C26 C21 C22 C23 -0.6(7) . . . . ?
P1 C21 C22 C23 179.7(4) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 C25 1.1(9) . . . . ?
C23 C24 C25 C26 0.1(9) . . . . ?
C24 C25 C26 C21 -1.6(8) . . . . ?
C22 C21 C26 C25 1.9(7) . . . . ?
P1 C21 C26 C25 -178.5(4) . . . . ?
O7 P1 C27 C28 -159.5(4) . . . . ?
C33 P1 C27 C28 73.7(4) . . . . ?
C21 P1 C27 C28 -39.6(4) . . . . ?
O7 P1 C27 C32 20.4(4) . . . . ?
C33 P1 C27 C32 -106.3(4) . . . . ?
C21 P1 C27 C32 140.3(4) . . . . ?
C32 C27 C28 C29 1.7(7) . . . . ?
P1 C27 C28 C29 -178.4(4) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C28 C29 C30 C31 -0.6(9) . . . . ?
C29 C30 C31 C32 0.5(10) . . . . ?
C30 C31 C32 C27 0.6(9) . . . . ?
C28 C27 C32 C31 -1.8(8) . . . . ?
P1 C27 C32 C31 178.3(4) . . . . ?
O7 P1 C33 C38 -132.7(4) . . . . ?
C27 P1 C33 C38 -8.5(4) . . . . ?
C21 P1 C33 C38 106.7(4) . . . . ?
O7 P1 C33 C34 49.8(3) . . . . ?
C27 P1 C33 C34 174.0(3) . . . . ?
C21 P1 C33 C34 -70.8(3) . . . . ?
C38 C33 C34 C35 -3.0(6) . . . . ?
P1 C33 C34 C35 174.8(3) . . . . ?
C33 C34 C35 C36 -14.6(6) . . . . ?
C33 C34 C35 C60 156.5(4) . . . . ?
C34 C35 C36 C37 16.9(6) . . . . ?
C60 C35 C36 C37 -154.1(4) . . . . ?
C35 C36 C37 C38 -1.6(7) . . . . ?
C36 C37 C38 C33 -16.0(6) . . . . ?
C36 C37 C38 C39 149.2(4) . . . . ?
C34 C33 C38 C37 18.0(6) . . . . ?
P1 C33 C38 C37 -159.4(3) . . . . ?
C34 C33 C38 C39 -145.8(4) . . . . ?
P1 C33 C38 C39 36.8(6) . . . . ?
C37 C38 C39 C40 -96.5(5) . . . . ?
C33 C38 C39 C40 67.2(6) . . . . ?
C38 C39 C40 C57 24.8(6) . . . . ?
O8 P2 C41 C46 -143.2(4) . . . . ?
C53 P2 C41 C46 -20.7(4) . . . . ?
C47 P2 C41 C46 99.7(4) . . . . ?
O8 P2 C41 C42 39.3(4) . . . . ?
C53 P2 C41 C42 161.8(3) . . . . ?
C47 P2 C41 C42 -77.8(4) . . . . ?
C46 C41 C42 C43 -0.6(7) . . . . ?
P2 C41 C42 C43 176.9(4) . . . . ?
C41 C42 C43 C44 0.0(8) . . . . ?
C42 C43 C44 C45 0.3(9) . . . . ?
C43 C44 C45 C46 0.0(9) . . . . ?
C44 C45 C46 C41 -0.7(8) . . . . ?
C42 C41 C46 C45 1.0(7) . . . . ?
P2 C41 C46 C45 -176.5(4) . . . . ?
O8 P2 C47 C48 -155.4(3) . . . . ?
C41 P2 C47 C48 -35.3(4) . . . . ?
C53 P2 C47 C48 78.8(4) . . . . ?
O8 P2 C47 C52 20.5(4) . . . . ?
C41 P2 C47 C52 140.7(3) . . . . ?
C53 P2 C47 C52 -105.3(3) . . . . ?
C52 C47 C48 C49 1.1(7) . . . . ?
P2 C47 C48 C49 176.9(4) . . . . ?
C47 C48 C49 C50 0.2(7) . . . . ?
C48 C49 C50 C51 -0.9(8) . . . . ?
C49 C50 C51 C52 0.4(8) . . . . ?
C48 C47 C52 C51 -1.6(6) . . . . ?
P2 C47 C52 C51 -177.6(4) . . . . ?
C50 C51 C52 C47 0.9(7) . . . . ?
O8 P2 C53 C58 55.7(3) . . . . ?
C41 P2 C53 C58 -66.6(3) . . . . ?
C47 P2 C53 C58 178.9(3) . . . . ?
O8 P2 C53 C54 -122.3(4) . . . . ?
C41 P2 C53 C54 115.4(4) . . . . ?
C47 P2 C53 C54 0.9(4) . . . . ?
C58 C53 C54 C55 17.3(6) . . . . ?
P2 C53 C54 C55 -164.8(3) . . . . ?
C58 C53 C54 C59 -145.9(4) . . . . ?
P2 C53 C54 C59 31.9(6) . . . . ?
C53 C54 C55 C56 -15.8(6) . . . . ?
C59 C54 C55 C56 148.5(4) . . . . ?
C54 C55 C56 C57 -0.7(7) . . . . ?
C55 C56 C57 C58 15.5(6) . . . . ?
C55 C56 C57 C40 -154.4(4) . . . . ?
C39 C40 C57 C56 66.5(6) . . . . ?
C39 C40 C57 C58 -103.0(5) . . . . ?
C56 C57 C58 C53 -13.6(6) . . . . ?
C40 C57 C58 C53 156.5(4) . . . . ?
C54 C53 C58 C57 -3.0(6) . . . . ?
P2 C53 C58 C57 178.9(3) . . . . ?
C55 C54 C59 C60 -97.9(5) . . . . ?
C53 C54 C59 C60 65.0(5) . . . . ?
C34 C35 C60 C59 -105.3(5) . . . . ?
C36 C35 C60 C59 65.4(5) . . . . ?
C54 C59 C60 C35 24.4(5) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

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


####################################################################### 
# 
# 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_HF02
_database_code_depnum_ccdc_archive 'CCDC 2297632'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes
France
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 01 decembre 2022                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H46 Dy F9 O8 P2 S3'
_chemical_formula_sum            'C64 H46 Dy F9 O8 P2 S3'
_chemical_formula_weight         1434.63
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND 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                   14.6220(15)
_cell_length_b                   19.582(2)
_cell_length_c                   20.966(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.049(4)
_cell_angle_gamma                90
_cell_volume                     5892.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.8037
_cell_measurement_theta_max      26.1439
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0320049
_diffrn_orient_matrix_UB_21      -0.0261642
_diffrn_orient_matrix_UB_31      0.0560950
_diffrn_orient_matrix_UB_12      -0.0269264
_diffrn_orient_matrix_UB_22      0.0431301
_diffrn_orient_matrix_UB_32      0.0047542
_diffrn_orient_matrix_UB_13      -0.0383734
_diffrn_orient_matrix_UB_23      -0.0217029
_diffrn_orient_matrix_UB_33      -0.0204471


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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2876
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.514
_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  0.747
_exptl_absorpt_correction_T_max  0.913

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        4                                        #
# Total number of frames [*] :      379                                        #
# Total length of scans  [*] :   379.00 (deg.)                                 #
# Rotation speed         [*] :    10.00 sec./deg.                              #
# Total exposition time  [*] :      1 h     3 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  3 Omega   10.0  1.00    34.0    97   97.0    0.1   99.7    0.0  -44.5 150.0 #
#  4 Phi     10.0  1.00    34.0   185  185.0    0.1    2.4   36.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0587
_diffrn_reflns_av_r_equivalents  0.0909
_diffrn_reflns_number            85875
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             13556
_reflns_number_gt                10142
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0358P)²+18.2131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13556
_refine_ls_number_parameters     850
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.815
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.108

#------------------------------------------------------------------------------#
#               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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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'

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 0.36167(2) 0.72291(2) 0.61777(2) 0.03129(8) Uani 1 1 d . . . . .
O1 O 0.3643(2) 0.7312(2) 0.50492(19) 0.0453(9) Uani 1 1 d . . . . .
O2 O 0.5111(2) 0.75487(19) 0.60267(19) 0.0423(9) Uani 1 1 d . . . . .
O3 O 0.2025(2) 0.71350(18) 0.55904(18) 0.0418(9) Uani 1 1 d . . . . .
O4 O 0.3394(3) 0.61178(18) 0.5804(2) 0.0465(9) Uani 1 1 d . . . . .
O5 O 0.4383(2) 0.78842(18) 0.71153(18) 0.0412(9) Uani 1 1 d . . . . .
O6 O 0.4667(2) 0.65156(18) 0.68561(19) 0.0425(9) Uani 1 1 d . . . . .
O7 O 0.2697(2) 0.71041(17) 0.69289(18) 0.0377(8) Uani 1 1 d . . . . .
O8 O 0.3082(2) 0.83092(17) 0.60242(17) 0.0345(8) Uani 1 1 d . . . . .
P1 P 0.19215(8) 0.71276(6) 0.72967(7) 0.0317(3) Uani 1 1 d . . . . .
P2 P 0.29554(8) 0.90624(6) 0.59755(6) 0.0268(3) Uani 1 1 d . . . . .
F1 F 0.4470(3) 0.7589(3) 0.3597(2) 0.0916(19) Uani 0.869(4) 1 d D U P A 1
F2 F 0.3652(6) 0.6742(3) 0.3785(3) 0.113(2) Uani 0.869(4) 1 d D U P A 1
F3 F 0.3115(4) 0.7714(4) 0.3783(2) 0.118(3) Uani 0.869(4) 1 d D U P A 1
C1 C 0.3900(4) 0.7375(3) 0.3989(3) 0.0622(18) Uani 0.869(4) 1 d D . P A 1
C2 C 0.4251(3) 0.7412(3) 0.4713(3) 0.0428(13) Uani 0.869(4) 1 d D . P A 1
C3 C 0.5190(3) 0.7538(3) 0.4923(3) 0.0511(15) Uani 0.869(4) 1 d D . P A 1
H3 H 0.558103 0.759608 0.461352 0.061 Uiso 0.869(4) 1 calc R U P A 1
C4 C 0.5569(3) 0.7581(3) 0.5584(3) 0.0457(14) Uani 0.869(4) 1 d D . P A 1
C5 C 0.6596(4) 0.7696(3) 0.5804(3) 0.0636(19) Uani 0.869(4) 1 d D . P A 1
C6 C 0.7296(5) 0.7508(5) 0.5486(4) 0.081(2) Uani 0.869(4) 1 d D U P A 1
H6 H 0.720337 0.731012 0.506453 0.097 Uiso 0.869(4) 1 calc R U P A 1
C7 C 0.8174(5) 0.7654(5) 0.5876(5) 0.087(3) Uani 0.869(4) 1 d D U P A 1
H7 H 0.875239 0.756864 0.574845 0.104 Uiso 0.869(4) 1 calc R U P A 1
C8 C 0.8092(5) 0.7921(5) 0.6437(5) 0.082(2) Uani 0.869(4) 1 d D U P A 1
H8 H 0.861172 0.806101 0.675490 0.099 Uiso 0.869(4) 1 calc R U P A 1
S1 S 0.69993(14) 0.79922(14) 0.65376(12) 0.0759(8) Uani 0.869(4) 1 d D U P A 1
F1B F 0.7084(16) 0.7980(17) 0.5403(12) 0.081(2) Uani 0.131(4) 1 d D U P A 2
F2B F 0.7111(15) 0.7355(12) 0.6258(11) 0.073(7) Uani 0.131(4) 1 d D U P A 2
F3B F 0.663(2) 0.8290(12) 0.6202(14) 0.118(9) Uani 0.131(4) 1 d D U P A 2
C1B C 0.6596(4) 0.7696(3) 0.5804(3) 0.0636(19) Uani 0.131(4) 1 d D . P A 2
C2B C 0.5569(3) 0.7581(3) 0.5584(3) 0.0457(14) Uani 0.131(4) 1 d D . P A 2
C3B C 0.5190(3) 0.7538(3) 0.4923(3) 0.0511(15) Uani 0.131(4) 1 d D . P A 2
H3B H 0.558103 0.759608 0.461352 0.061 Uiso 0.131(4) 1 calc R U P A 2
C4B C 0.4251(3) 0.7412(3) 0.4713(3) 0.0428(13) Uani 0.131(4) 1 d D . P A 2
C5B C 0.3900(4) 0.7375(3) 0.3989(3) 0.0622(18) Uani 0.131(4) 1 d D . P A 2
C6B C 0.439(2) 0.728(4) 0.3526(13) 0.0916(19) Uani 0.131(4) 1 d D U P A 2
H6B H 0.504006 0.718987 0.357453 0.110 Uiso 0.131(4) 1 calc R U P A 2
C7B C 0.372(3) 0.736(3) 0.2933(12) 0.090(5) Uani 0.131(4) 1 d D U P A 2
H7B H 0.382628 0.754908 0.253831 0.108 Uiso 0.131(4) 1 calc R U P A 2
C8B C 0.292(3) 0.710(3) 0.3040(10) 0.090(7) Uani 0.131(4) 1 d D U P A 2
H8B H 0.241342 0.697622 0.270599 0.108 Uiso 0.131(4) 1 calc R U P A 2
S1B S 0.2915(12) 0.7026(14) 0.3851(8) 0.114(6) Uani 0.131(4) 1 d D U P A 2
F11 F 0.0628(3) 0.7329(2) 0.4432(3) 0.1095(19) Uani 1 1 d D . . . .
F12 F 0.0149(3) 0.7159(4) 0.5300(3) 0.147(3) Uani 1 1 d D . . . .
F13 F 0.0098(3) 0.6370(2) 0.4641(2) 0.0947(15) Uani 1 1 d D . . . .
C11 C 0.0628(4) 0.6876(4) 0.4921(4) 0.072(2) Uani 1 1 d D . . . .
C12 C 0.1608(4) 0.6680(3) 0.5239(3) 0.0506(15) Uani 1 1 d D . . . .
C13 C 0.1938(4) 0.6045(3) 0.5100(3) 0.0643(18) Uani 1 1 d D . . . .
H13 H 0.153961 0.575570 0.480550 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2829(4) 0.5811(3) 0.5372(3) 0.0514(15) Uani 1 1 d D . . . .
C15 C 0.3150(5) 0.5158(3) 0.5130(3) 0.0638(18) Uani 0.553(8) 1 d D . P B 1
C16 C 0.2748(15) 0.4803(10) 0.4614(9) 0.118(2) Uani 0.553(8) 1 d D . P B 1
H16 H 0.216889 0.492438 0.434789 0.142 Uiso 0.553(8) 1 calc R U P B 1
C17 C 0.3284(16) 0.4216(10) 0.4500(11) 0.102(3) Uani 0.553(8) 1 d D . P B 1
H17 H 0.311546 0.390906 0.414664 0.123 Uiso 0.553(8) 1 calc R U P B 1
C18 C 0.4035(15) 0.4162(9) 0.4951(10) 0.102(3) Uani 0.553(8) 1 d D . P B 1
H18 H 0.447284 0.379937 0.498257 0.123 Uiso 0.553(8) 1 calc R U P B 1
S2 S 0.4115(4) 0.4829(3) 0.5469(3) 0.0847(15) Uani 0.553(8) 1 d D . P B 1
C15B C 0.3150(5) 0.5158(3) 0.5130(3) 0.0638(18) Uani 0.447(8) 1 d D . P B 2
C16B C 0.3966(13) 0.4902(11) 0.5387(12) 0.0847(15) Uani 0.447(8) 1 d D . P B 2
H16B H 0.436704 0.510942 0.574464 0.102 Uiso 0.447(8) 1 calc R U P B 2
C17B C 0.4208(18) 0.4289(11) 0.5088(14) 0.102(3) Uani 0.447(8) 1 d D . P B 2
H17B H 0.477308 0.404253 0.521476 0.123 Uiso 0.447(8) 1 calc R U P B 2
C18B C 0.3525(16) 0.4121(11) 0.4613(14) 0.102(3) Uani 0.447(8) 1 d D . P B 2
H18B H 0.352679 0.372475 0.435166 0.123 Uiso 0.447(8) 1 calc R U P B 2
S2B S 0.2631(6) 0.4698(4) 0.4518(4) 0.118(2) Uani 0.447(8) 1 d D . P B 2
F21 F 0.4925(3) 0.8692(2) 0.8193(2) 0.0888(14) Uani 1 1 d D . . . .
F22 F 0.5656(4) 0.8953(2) 0.7451(2) 0.0951(15) Uani 1 1 d D . . . .
F23 F 0.6331(3) 0.8381(2) 0.8257(2) 0.0893(14) Uani 1 1 d D . . . .
C21 C 0.5524(4) 0.8454(3) 0.7851(3) 0.0598(17) Uani 1 1 d D . . . .
C22 C 0.5162(4) 0.7809(3) 0.7471(3) 0.0440(13) Uani 1 1 d D . . . .
C23 C 0.5725(4) 0.7226(3) 0.7553(3) 0.0422(12) Uani 1 1 d D . . . .
H23 H 0.630365 0.723848 0.784997 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5457(3) 0.6626(3) 0.7208(3) 0.0388(12) Uani 1 1 d D . . . .
C25 C 0.6136(3) 0.6052(2) 0.7241(3) 0.0394(12) Uani 0.627(6) 1 d D . P C 1
C26 C 0.7040(8) 0.6048(9) 0.7488(7) 0.0432(14) Uani 0.627(6) 1 d D . P C 1
H26 H 0.736440 0.643515 0.769070 0.052 Uiso 0.627(6) 1 calc R U P C 1
C27 C 0.7485(10) 0.5407(5) 0.7423(8) 0.0484(16) Uani 0.627(6) 1 d D . P C 1
H27 H 0.812910 0.531587 0.756883 0.058 Uiso 0.627(6) 1 calc R U P C 1
C28 C 0.6861(6) 0.4957(7) 0.7126(7) 0.0484(16) Uani 0.627(6) 1 d D . P C 1
H28 H 0.700570 0.449770 0.703751 0.058 Uiso 0.627(6) 1 calc R U P C 1
S3 S 0.5772(2) 0.53019(14) 0.69225(18) 0.0525(9) Uani 0.627(6) 1 d D . P C 1
C25B C 0.6136(3) 0.6052(2) 0.7241(3) 0.0394(12) Uani 0.373(6) 1 d D . P C 2
C26B C 0.5874(15) 0.5436(9) 0.7019(9) 0.0525(9) Uani 0.373(6) 1 d D . P C 2
H26B H 0.524700 0.532463 0.683268 0.063 Uiso 0.373(6) 1 calc R U P C 2
C27B C 0.6616(12) 0.4955(11) 0.7086(13) 0.0484(16) Uani 0.373(6) 1 d D . P C 2
H27B H 0.655214 0.449017 0.695421 0.058 Uiso 0.373(6) 1 calc R U P C 2
C28B C 0.7411(17) 0.5252(7) 0.7359(13) 0.0484(16) Uani 0.373(6) 1 d D . P C 2
H28B H 0.799137 0.501982 0.745403 0.058 Uiso 0.373(6) 1 calc R U P C 2
S3B S 0.7279(3) 0.6101(3) 0.7524(3) 0.0432(14) Uani 0.373(6) 1 d D . P C 2
C31 C 0.2367(3) 0.6878(2) 0.8116(3) 0.0341(11) Uani 1 1 d . . . . .
C32 C 0.3318(4) 0.6890(3) 0.8332(3) 0.0421(13) Uani 1 1 d . . . . .
H32 H 0.371934 0.702474 0.804769 0.050 Uiso 1 1 calc R U . . .
C33 C 0.3687(4) 0.6703(3) 0.8969(3) 0.0518(15) Uani 1 1 d . . . . .
H33 H 0.434229 0.671109 0.911997 0.062 Uiso 1 1 calc R U . . .
C34 C 0.3112(4) 0.6507(3) 0.9381(3) 0.0563(16) Uani 1 1 d . . . . .
H34 H 0.336934 0.638248 0.981667 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2159(4) 0.6491(3) 0.9163(3) 0.0522(15) Uani 1 1 d . . . . .
H35 H 0.175945 0.635356 0.944798 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1791(4) 0.6673(3) 0.8535(3) 0.0435(13) Uani 1 1 d . . . . .
H36 H 0.113547 0.665955 0.838550 0.052 Uiso 1 1 calc R U . . .
C37 C 0.1026(3) 0.6520(3) 0.6980(3) 0.0377(12) Uani 1 1 d . . . . .
C38 C 0.1293(4) 0.5921(3) 0.6737(4) 0.0620(19) Uani 1 1 d . . . . .
H38 H 0.192999 0.584736 0.671960 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0641(5) 0.5423(3) 0.6517(4) 0.085(3) Uani 1 1 d . . . . .
H39 H 0.083313 0.500468 0.635399 0.102 Uiso 1 1 calc R U . . .
C40 C -0.0269(5) 0.5527(4) 0.6531(4) 0.080(3) Uani 1 1 d . . . . .
H40 H -0.071346 0.518112 0.637962 0.096 Uiso 1 1 calc R U . . .
C41 C -0.0551(4) 0.6126(4) 0.6760(4) 0.068(2) Uani 1 1 d . . . . .
H41 H -0.119224 0.620148 0.676077 0.082 Uiso 1 1 calc R U . . .
C42 C 0.0094(4) 0.6623(3) 0.6992(3) 0.0521(15) Uani 1 1 d . . . . .
H42 H -0.010254 0.703675 0.715972 0.063 Uiso 1 1 calc R U . . .
C43 C 0.1310(3) 0.7925(2) 0.7255(3) 0.0317(11) Uani 1 1 d . . . . .
C44 C 0.0961(3) 0.8142(2) 0.6616(2) 0.0311(10) Uani 1 1 d . . . . .
H44 H 0.112316 0.789435 0.626381 0.037 Uiso 1 1 calc R U . . .
C45 C 0.0386(3) 0.8708(2) 0.6485(3) 0.0325(11) Uani 1 1 d . . . . .
C46 C 0.0008(3) 0.8957(3) 0.6995(3) 0.0400(13) Uani 1 1 d . . . . .
H46 H -0.050560 0.926201 0.690998 0.048 Uiso 1 1 calc R U . . .
C47 C 0.0368(4) 0.8767(3) 0.7620(3) 0.0423(13) Uani 1 1 d . . . . .
H47 H 0.010156 0.895189 0.796106 0.051 Uiso 1 1 calc R U . . .
C48 C 0.1107(3) 0.8315(3) 0.7775(3) 0.0368(12) Uani 1 1 d . . . . .
C49 C 0.1753(4) 0.8420(3) 0.8423(3) 0.0442(13) Uani 1 1 d . . . . .
H49A H 0.198140 0.797020 0.860282 0.053 Uiso 1 1 calc R U . . .
H49B H 0.140145 0.863304 0.873038 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2605(4) 0.8882(3) 0.8364(3) 0.0511(15) Uani 1 1 d . . . . .
H50A H 0.275861 0.917300 0.875587 0.061 Uiso 1 1 calc R U . . .
H50B H 0.315125 0.858696 0.835012 0.061 Uiso 1 1 calc R U . . .
C51 C 0.4051(3) 0.9508(2) 0.6076(2) 0.0274(10) Uani 1 1 d . . . . .
C52 C 0.4267(3) 1.0074(3) 0.6468(3) 0.0412(13) Uani 1 1 d . . . . .
H52 H 0.384361 1.023452 0.672610 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5113(4) 1.0410(3) 0.6481(3) 0.0498(15) Uani 1 1 d . . . . .
H53 H 0.526227 1.080335 0.674599 0.060 Uiso 1 1 calc R U . . .
C54 C 0.5729(3) 1.0177(3) 0.6116(3) 0.0467(14) Uani 1 1 d . . . . .
H54 H 0.630321 1.040750 0.612649 0.056 Uiso 1 1 calc R U . . .
C55 C 0.5512(4) 0.9606(3) 0.5734(3) 0.0490(15) Uani 1 1 d . . . . .
H55 H 0.594188 0.943999 0.548381 0.059 Uiso 1 1 calc R U . . .
C56 C 0.4677(3) 0.9276(3) 0.5712(3) 0.0390(12) Uani 1 1 d . . . . .
H56 H 0.453043 0.888499 0.544340 0.047 Uiso 1 1 calc R U . . .
C57 C 0.2377(3) 0.9262(2) 0.5161(2) 0.0282(10) Uani 1 1 d . . . . .
C58 C 0.1936(3) 0.8746(3) 0.4774(2) 0.0344(11) Uani 1 1 d . . . . .
H58 H 0.192452 0.829645 0.494245 0.041 Uiso 1 1 calc R U . . .
C59 C 0.1510(3) 0.8883(3) 0.4142(3) 0.0406(12) Uani 1 1 d . . . . .
H59 H 0.119647 0.852849 0.387683 0.049 Uiso 1 1 calc R U . . .
C60 C 0.1538(3) 0.9538(3) 0.3893(3) 0.0413(13) Uani 1 1 d . . . . .
H60 H 0.124102 0.963211 0.345802 0.050 Uiso 1 1 calc R U . . .
C61 C 0.1994(3) 1.0050(3) 0.4272(3) 0.0380(12) Uani 1 1 d . . . . .
H61 H 0.201925 1.049600 0.409939 0.046 Uiso 1 1 calc R U . . .
C62 C 0.2414(3) 0.9916(2) 0.4903(2) 0.0313(10) Uani 1 1 d . . . . .
H62 H 0.273175 1.027024 0.516523 0.038 Uiso 1 1 calc R U . . .
C63 C 0.2373(3) 0.9384(2) 0.6594(2) 0.0298(10) Uani 1 1 d . . . . .
C64 C 0.2776(3) 0.9145(3) 0.7215(2) 0.0344(11) Uani 1 1 d . . . . .
H64 H 0.329606 0.884644 0.726045 0.041 Uiso 1 1 calc R U . . .
C65 C 0.2433(3) 0.9333(3) 0.7768(3) 0.0389(12) Uani 1 1 d . . . . .
C66 C 0.1815(4) 0.9888(3) 0.7695(3) 0.0433(13) Uani 1 1 d . . . . .
H66 H 0.168007 1.010849 0.807027 0.052 Uiso 1 1 calc R U . . .
C67 C 0.1402(4) 1.0117(3) 0.7089(3) 0.0395(12) Uani 1 1 d . . . . .
H67 H 0.098127 1.049066 0.705322 0.047 Uiso 1 1 calc R U . . .
C68 C 0.1583(3) 0.9813(2) 0.6524(3) 0.0340(11) Uani 1 1 d . . . . .
C69 C 0.0810(3) 0.9806(2) 0.5933(3) 0.0362(12) Uani 1 1 d . . . . .
H69A H 0.107187 0.990498 0.554088 0.043 Uiso 1 1 calc R U . . .
H69B H 0.035286 1.016741 0.597531 0.043 Uiso 1 1 calc R U . . .
C70 C 0.0304(3) 0.9094(3) 0.5851(3) 0.0356(11) Uani 1 1 d . . . . .
H70A H -0.036374 0.916614 0.566314 0.043 Uiso 1 1 calc R U . . .
H70B H 0.057400 0.881342 0.554027 0.043 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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 O8 2.256(3) . ?
Dy1 O7 2.272(3) . ?
Dy1 O4 2.315(4) . ?
Dy1 O6 2.345(3) . ?
Dy1 O2 2.352(3) . ?
Dy1 O1 2.379(4) . ?
Dy1 O3 2.423(3) . ?
Dy1 O5 2.433(4) . ?
O1 C4B 1.253(6) . ?
O1 C2 1.253(6) . ?
O2 C2B 1.246(6) . ?
O2 C4 1.246(6) . ?
O3 C12 1.240(6) . ?
O4 C14 1.256(7) . ?
O5 C22 1.246(6) . ?
O6 C24 1.263(6) . ?
O7 P1 1.489(4) . ?
O8 P2 1.488(4) . ?
P1 C31 1.784(5) . ?
P1 C43 1.794(5) . ?
P1 C37 1.800(5) . ?
P2 C63 1.797(5) . ?
P2 C57 1.797(5) . ?
P2 C51 1.801(4) . ?
F1 C1 1.344(7) . ?
F2 C1 1.339(8) . ?
F3 C1 1.326(7) . ?
C1 C2 1.507(7) . ?
C2 C3 1.381(6) . ?
C3 C4 1.394(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.500(6) . ?
C5 C6 1.375(10) . ?
C5 S1 1.644(7) . ?
C6 C7 1.412(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.313(11) . ?
C7 H7 0.9500 . ?
C8 S1 1.658(8) . ?
C8 H8 0.9500 . ?
F1B C1B 1.325(14) . ?
F2B C1B 1.282(14) . ?
F3B C1B 1.427(15) . ?
C1B C2B 1.500(6) . ?
C2B C3B 1.394(7) . ?
C3B C4B 1.381(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.507(7) . ?
C5B C6B 1.328(17) . ?
C5B S1B 1.570(13) . ?
C6B C7B 1.44(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.328(17) . ?
C7B H7B 0.9500 . ?
C8B S1B 1.709(16) . ?
C8B H8B 0.9500 . ?
F11 C11 1.357(8) . ?
F12 C11 1.280(8) . ?
F13 C11 1.324(7) . ?
C11 C12 1.510(8) . ?
C12 C13 1.384(8) . ?
C13 C14 1.396(8) . ?
C13 H13 0.9500 . ?
C14 C15B 1.486(7) . ?
C14 C15 1.486(7) . ?
C15 C16 1.325(15) . ?
C15 S2 1.590(7) . ?
C16 C17 1.437(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.309(13) . ?
C17 H17 0.9500 . ?
C18 S2 1.687(12) . ?
C18 H18 0.9500 . ?
C15B C16B 1.310(17) . ?
C15B S2B 1.631(8) . ?
C16B C17B 1.430(19) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.310(14) . ?
C17B H17B 0.9500 . ?
C18B S2B 1.711(13) . ?
C18B H18B 0.9500 . ?
F21 C21 1.318(7) . ?
F22 C21 1.325(7) . ?
F23 C21 1.324(6) . ?
C21 C22 1.533(7) . ?
C22 C23 1.398(7) . ?
C23 C24 1.396(7) . ?
C23 H23 0.9500 . ?
C24 C25B 1.493(6) . ?
C24 C25 1.493(6) . ?
C25 C26 1.324(12) . ?
C25 S3 1.659(6) . ?
C26 C27 1.432(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.334(10) . ?
C27 H27 0.9500 . ?
C28 S3 1.707(9) . ?
C28 H28 0.9500 . ?
C25B C26B 1.324(15) . ?
C25B S3B 1.665(6) . ?
C26B C27B 1.424(18) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.328(14) . ?
C27B H27B 0.9500 . ?
C28B S3B 1.716(13) . ?
C28B H28B 0.9500 . ?
C31 C32 1.378(7) . ?
C31 C36 1.389(7) . ?
C32 C33 1.391(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.365(8) . ?
C37 C42 1.382(7) . ?
C38 C39 1.380(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.352(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.362(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.406(7) . ?
C43 C48 1.409(7) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(7) . ?
C45 C70 1.515(7) . ?
C46 C47 1.367(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.512(8) . ?
C49 C50 1.564(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C65 1.511(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.375(7) . ?
C51 C52 1.382(7) . ?
C52 C53 1.397(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.378(7) . ?
C57 C62 1.394(7) . ?
C58 C59 1.377(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.370(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.402(7) . ?
C63 C68 1.413(6) . ?
C64 C65 1.399(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.403(8) . ?
C66 C67 1.374(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.396(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.509(7) . ?
C69 C70 1.572(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

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
O8 Dy1 O7 87.99(12) . . ?
O8 Dy1 O4 144.14(13) . . ?
O7 Dy1 O4 93.99(13) . . ?
O8 Dy1 O6 144.47(13) . . ?
O7 Dy1 O6 85.50(12) . . ?
O4 Dy1 O6 71.25(13) . . ?
O8 Dy1 O2 92.10(12) . . ?
O7 Dy1 O2 144.17(13) . . ?
O4 Dy1 O2 106.20(13) . . ?
O6 Dy1 O2 73.90(12) . . ?
O8 Dy1 O1 82.24(13) . . ?
O7 Dy1 O1 145.19(12) . . ?
O4 Dy1 O1 75.87(14) . . ?
O6 Dy1 O1 120.71(13) . . ?
O2 Dy1 O1 69.86(13) . . ?
O8 Dy1 O3 74.10(12) . . ?
O7 Dy1 O3 72.85(13) . . ?
O4 Dy1 O3 72.37(12) . . ?
O6 Dy1 O3 135.80(12) . . ?
O2 Dy1 O3 141.15(13) . . ?
O1 Dy1 O3 72.34(12) . . ?
O8 Dy1 O5 73.40(12) . . ?
O7 Dy1 O5 74.86(12) . . ?
O4 Dy1 O5 141.47(13) . . ?
O6 Dy1 O5 71.18(12) . . ?
O2 Dy1 O5 70.90(13) . . ?
O1 Dy1 O5 132.43(13) . . ?
O3 Dy1 O5 134.38(12) . . ?
C4B O1 Dy1 136.0(3) . . ?
C2 O1 Dy1 136.0(3) . . ?
C2B O2 Dy1 139.4(4) . . ?
C4 O2 Dy1 139.4(4) . . ?
C12 O3 Dy1 132.2(3) . . ?
C14 O4 Dy1 136.4(3) . . ?
C22 O5 Dy1 130.4(3) . . ?
C24 O6 Dy1 132.1(3) . . ?
P1 O7 Dy1 165.1(2) . . ?
P2 O8 Dy1 167.0(2) . . ?
O7 P1 C31 108.4(2) . . ?
O7 P1 C43 115.1(2) . . ?
C31 P1 C43 111.8(2) . . ?
O7 P1 C37 111.2(2) . . ?
C31 P1 C37 106.2(2) . . ?
C43 P1 C37 103.7(2) . . ?
O8 P2 C63 111.6(2) . . ?
O8 P2 C57 108.1(2) . . ?
C63 P2 C57 114.1(2) . . ?
O8 P2 C51 112.05(19) . . ?
C63 P2 C51 106.3(2) . . ?
C57 P2 C51 104.6(2) . . ?
F3 C1 F2 101.2(6) . . ?
F3 C1 F1 104.1(6) . . ?
F2 C1 F1 104.7(6) . . ?
F3 C1 C2 114.3(5) . . ?
F2 C1 C2 112.7(6) . . ?
F1 C1 C2 118.0(5) . . ?
O1 C2 C3 128.2(5) . . ?
O1 C2 C1 114.7(5) . . ?
C3 C2 C1 117.1(5) . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O2 C4 C3 124.7(5) . . ?
O2 C4 C5 115.3(5) . . ?
C3 C4 C5 119.9(5) . . ?
C6 C5 C4 127.2(7) . . ?
C6 C5 S1 112.4(5) . . ?
C4 C5 S1 119.9(5) . . ?
C5 C6 C7 110.0(8) . . ?
C5 C6 H6 125.0 . . ?
C7 C6 H6 125.0 . . ?
C8 C7 C6 111.8(8) . . ?
C8 C7 H7 124.1 . . ?
C6 C7 H7 124.1 . . ?
C7 C8 S1 113.7(7) . . ?
C7 C8 H8 123.1 . . ?
S1 C8 H8 123.1 . . ?
C5 S1 C8 91.9(4) . . ?
F2B C1B F1B 112.3(15) . . ?
F2B C1B F3B 92.4(15) . . ?
F1B C1B F3B 94.0(16) . . ?
F2B C1B C2B 124.1(12) . . ?
F1B C1B C2B 119.8(12) . . ?
F3B C1B C2B 102.6(12) . . ?
O2 C2B C3B 124.7(5) . . ?
O2 C2B C1B 115.3(5) . . ?
C3B C2B C1B 119.9(5) . . ?
C4B C3B C2B 120.6(5) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
O1 C4B C3B 128.2(5) . . ?
O1 C4B C5B 114.7(5) . . ?
C3B C4B C5B 117.1(5) . . ?
C6B C5B C4B 128.0(15) . . ?
C6B C5B S1B 114.4(18) . . ?
C4B C5B S1B 109.3(7) . . ?
C5B C6B C7B 104(2) . . ?
C5B C6B H6B 128.0 . . ?
C7B C6B H6B 128.0 . . ?
C8B C7B C6B 107(2) . . ?
C8B C7B H7B 126.4 . . ?
C6B C7B H7B 126.4 . . ?
C7B C8B S1B 111.9(17) . . ?
C7B C8B H8B 124.1 . . ?
S1B C8B H8B 124.1 . . ?
C5B S1B C8B 88.1(11) . . ?
F12 C11 F13 104.8(6) . . ?
F12 C11 F11 105.4(7) . . ?
F13 C11 F11 103.8(6) . . ?
F12 C11 C12 115.0(6) . . ?
F13 C11 C12 115.5(6) . . ?
F11 C11 C12 111.2(6) . . ?
O3 C12 C13 128.3(5) . . ?
O3 C12 C11 113.3(5) . . ?
C13 C12 C11 118.3(6) . . ?
C12 C13 C14 122.9(6) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
O4 C14 C13 124.8(5) . . ?
O4 C14 C15B 116.8(5) . . ?
C13 C14 C15B 118.3(5) . . ?
O4 C14 C15 116.8(5) . . ?
C13 C14 C15 118.3(5) . . ?
C16 C15 C14 127.6(11) . . ?
C16 C15 S2 111.8(10) . . ?
C14 C15 S2 120.5(5) . . ?
C15 C16 C17 112.5(16) . . ?
C15 C16 H16 123.7 . . ?
C17 C16 H16 123.7 . . ?
C18 C17 C16 110.7(16) . . ?
C18 C17 H17 124.6 . . ?
C16 C17 H17 124.6 . . ?
C17 C18 S2 110.3(14) . . ?
C17 C18 H18 124.8 . . ?
S2 C18 H18 124.8 . . ?
C15 S2 C18 94.5(8) . . ?
C16B C15B C14 120.7(12) . . ?
C16B C15B S2B 111.3(11) . . ?
C14 C15B S2B 127.9(5) . . ?
C15B C16B C17B 115.0(17) . . ?
C15B C16B H16B 122.5 . . ?
C17B C16B H16B 122.5 . . ?
C18B C17B C16B 109.1(19) . . ?
C18B C17B H17B 125.4 . . ?
C16B C17B H17B 125.4 . . ?
C17B C18B S2B 112.1(16) . . ?
C17B C18B H18B 123.9 . . ?
S2B C18B H18B 123.9 . . ?
C15B S2B C18B 92.4(9) . . ?
F21 C21 F23 107.0(5) . . ?
F21 C21 F22 106.0(5) . . ?
F23 C21 F22 105.5(6) . . ?
F21 C21 C22 111.9(5) . . ?
F23 C21 C22 114.9(5) . . ?
F22 C21 C22 110.9(5) . . ?
O5 C22 C23 128.2(5) . . ?
O5 C22 C21 113.5(4) . . ?
C23 C22 C21 118.3(5) . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O6 C24 C23 125.5(5) . . ?
O6 C24 C25B 115.1(5) . . ?
C23 C24 C25B 119.4(4) . . ?
O6 C24 C25 115.1(5) . . ?
C23 C24 C25 119.4(4) . . ?
C26 C25 C24 128.9(9) . . ?
C26 C25 S3 111.8(8) . . ?
C24 C25 S3 119.2(4) . . ?
C25 C26 C27 113.9(13) . . ?
C25 C26 H26 123.0 . . ?
C27 C26 H26 123.0 . . ?
C28 C27 C26 110.0(13) . . ?
C28 C27 H27 125.0 . . ?
C26 C27 H27 125.0 . . ?
C27 C28 S3 112.1(11) . . ?
C27 C28 H28 123.9 . . ?
S3 C28 H28 123.9 . . ?
C25 S3 C28 92.1(5) . . ?
C26B C25B C24 121.6(10) . . ?
C26B C25B S3B 112.4(9) . . ?
C24 C25B S3B 125.9(4) . . ?
C25B C26B C27B 113.8(16) . . ?
C25B C26B H26B 123.1 . . ?
C27B C26B H26B 123.1 . . ?
C28B C27B C26B 109.9(19) . . ?
C28B C27B H27B 125.1 . . ?
C26B C27B H27B 125.1 . . ?
C27B C28B S3B 112.9(17) . . ?
C27B C28B H28B 123.6 . . ?
S3B C28B H28B 123.6 . . ?
C25B S3B C28B 90.9(9) . . ?
C32 C31 C36 119.5(5) . . ?
C32 C31 P1 118.2(4) . . ?
C36 C31 P1 122.3(4) . . ?
C31 C32 C33 119.5(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 120.7(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 119.0(5) . . ?
C38 C37 P1 117.7(4) . . ?
C42 C37 P1 123.2(5) . . ?
C37 C38 C39 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.2(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.1(6) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C44 C43 C48 118.9(4) . . ?
C44 C43 P1 113.3(4) . . ?
C48 C43 P1 127.7(4) . . ?
C45 C44 C43 121.7(5) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 116.5(5) . . ?
C46 C45 C70 121.8(4) . . ?
C44 C45 C70 121.0(4) . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 122.6(5) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C47 C48 C43 115.7(5) . . ?
C47 C48 C49 116.7(5) . . ?
C43 C48 C49 125.5(4) . . ?
C48 C49 C50 112.1(4) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C65 C50 C49 113.3(5) . . ?
C65 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C65 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C56 C51 C52 119.7(4) . . ?
C56 C51 P2 116.5(4) . . ?
C52 C51 P2 123.7(4) . . ?
C51 C52 C53 119.3(5) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.6(5) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C51 C56 C55 120.4(5) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C62 119.6(5) . . ?
C58 C57 P2 118.8(4) . . ?
C62 C57 P2 121.5(4) . . ?
C59 C58 C57 119.9(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 119.9(5) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C57 120.4(5) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C64 C63 C68 119.0(4) . . ?
C64 C63 P2 112.3(3) . . ?
C68 C63 P2 128.6(4) . . ?
C65 C64 C63 121.9(5) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C64 C65 C66 116.0(5) . . ?
C64 C65 C50 120.2(5) . . ?
C66 C65 C50 123.0(5) . . ?
C67 C66 C65 120.9(5) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 121.7(5) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C63 116.7(5) . . ?
C67 C68 C69 117.8(4) . . ?
C63 C68 C69 123.3(5) . . ?
C68 C69 C70 111.2(4) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C45 C70 C69 112.9(4) . . ?
C45 C70 H70A 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C45 C70 H70B 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?

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 O7 P1 C31 -165.0(8) . . . . ?
Dy1 O7 P1 C43 -38.9(10) . . . . ?
Dy1 O7 P1 C37 78.6(9) . . . . ?
Dy1 O8 P2 C63 -108.4(10) . . . . ?
Dy1 O8 P2 C57 125.4(10) . . . . ?
Dy1 O8 P2 C51 10.7(11) . . . . ?
Dy1 O1 C2 C3 -2.4(9) . . . . ?
Dy1 O1 C2 C1 176.4(4) . . . . ?
F3 C1 C2 O1 46.1(8) . . . . ?
F2 C1 C2 O1 -68.8(7) . . . . ?
F1 C1 C2 O1 168.9(6) . . . . ?
F3 C1 C2 C3 -134.9(7) . . . . ?
F2 C1 C2 C3 110.2(7) . . . . ?
F1 C1 C2 C3 -12.1(9) . . . . ?
O1 C2 C3 C4 -1.3(10) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
Dy1 O2 C4 C3 14.2(9) . . . . ?
Dy1 O2 C4 C5 -167.7(4) . . . . ?
C2 C3 C4 O2 -3.9(9) . . . . ?
C2 C3 C4 C5 178.0(5) . . . . ?
O2 C4 C5 C6 153.8(7) . . . . ?
C3 C4 C5 C6 -28.0(10) . . . . ?
O2 C4 C5 S1 -18.1(8) . . . . ?
C3 C4 C5 S1 160.1(5) . . . . ?
C4 C5 C6 C7 -175.0(7) . . . . ?
S1 C5 C6 C7 -2.5(10) . . . . ?
C5 C6 C7 C8 0.6(12) . . . . ?
C6 C7 C8 S1 1.6(12) . . . . ?
C6 C5 S1 C8 3.0(7) . . . . ?
C4 C5 S1 C8 176.0(6) . . . . ?
C7 C8 S1 C5 -2.7(8) . . . . ?
Dy1 O2 C2B C3B 14.2(9) . . . . ?
Dy1 O2 C2B C1B -167.7(4) . . . . ?
F2B C1B C2B O2 48.4(17) . . . . ?
F1B C1B C2B O2 -155.5(18) . . . . ?
F3B C1B C2B O2 -53.3(15) . . . . ?
F2B C1B C2B C3B -133.3(16) . . . . ?
F1B C1B C2B C3B 22.8(19) . . . . ?
F3B C1B C2B C3B 124.9(15) . . . . ?
O2 C2B C3B C4B -3.9(9) . . . . ?
C1B C2B C3B C4B 178.0(5) . . . . ?
Dy1 O1 C4B C3B -2.4(9) . . . . ?
Dy1 O1 C4B C5B 176.4(4) . . . . ?
C2B C3B C4B O1 -1.3(10) . . . . ?
C2B C3B C4B C5B 179.9(5) . . . . ?
O1 C4B C5B C6B -161(4) . . . . ?
C3B C4B C5B C6B 18(4) . . . . ?
O1 C4B C5B S1B -15.2(14) . . . . ?
C3B C4B C5B S1B 163.8(13) . . . . ?
C4B C5B C6B C7B -175(3) . . . . ?
S1B C5B C6B C7B 41(5) . . . . ?
C5B C6B C7B C8B -35(6) . . . . ?
C6B C7B C8B S1B 17(7) . . . . ?
C6B C5B S1B C8B -27(4) . . . . ?
C4B C5B S1B C8B -178(2) . . . . ?
C7B C8B S1B C5B 4(5) . . . . ?
Dy1 O3 C12 C13 3.8(10) . . . . ?
Dy1 O3 C12 C11 -174.6(4) . . . . ?
F12 C11 C12 O3 -45.6(9) . . . . ?
F13 C11 C12 O3 -168.0(6) . . . . ?
F11 C11 C12 O3 74.1(7) . . . . ?
F12 C11 C12 C13 135.9(8) . . . . ?
F13 C11 C12 C13 13.5(10) . . . . ?
F11 C11 C12 C13 -104.5(8) . . . . ?
O3 C12 C13 C14 2.4(12) . . . . ?
C11 C12 C13 C14 -179.3(7) . . . . ?
Dy1 O4 C14 C13 -22.1(10) . . . . ?
Dy1 O4 C14 C15B 156.7(4) . . . . ?
Dy1 O4 C14 C15 156.7(4) . . . . ?
C12 C13 C14 O4 6.0(11) . . . . ?
C12 C13 C14 C15B -172.9(6) . . . . ?
C12 C13 C14 C15 -172.9(6) . . . . ?
O4 C14 C15 C16 -168.3(12) . . . . ?
C13 C14 C15 C16 10.6(14) . . . . ?
O4 C14 C15 S2 7.2(9) . . . . ?
C13 C14 C15 S2 -173.8(6) . . . . ?
C14 C15 C16 C17 176.3(11) . . . . ?
S2 C15 C16 C17 0.4(10) . . . . ?
C15 C16 C17 C18 1.9(11) . . . . ?
C16 C17 C18 S2 -3.1(15) . . . . ?
C16 C15 S2 C18 -1.9(12) . . . . ?
C14 C15 S2 C18 -178.1(10) . . . . ?
C17 C18 S2 C15 3.0(15) . . . . ?
O4 C14 C15B C16B 3.7(14) . . . . ?
C13 C14 C15B C16B -177.3(13) . . . . ?
O4 C14 C15B S2B -171.9(8) . . . . ?
C13 C14 C15B S2B 7.1(12) . . . . ?
C14 C15B C16B C17B -177.1(11) . . . . ?
S2B C15B C16B C17B -0.9(10) . . . . ?
C15B C16B C17B C18B -0.4(12) . . . . ?
C16B C17B C18B S2B 1.4(17) . . . . ?
C16B C15B S2B C18B 1.4(13) . . . . ?
C14 C15B S2B C18B 177.3(13) . . . . ?
C17B C18B S2B C15B -1.7(17) . . . . ?
Dy1 O5 C22 C23 -19.3(9) . . . . ?
Dy1 O5 C22 C21 159.8(4) . . . . ?
F21 C21 C22 O5 54.6(7) . . . . ?
F23 C21 C22 O5 176.9(6) . . . . ?
F22 C21 C22 O5 -63.6(7) . . . . ?
F21 C21 C22 C23 -126.1(6) . . . . ?
F23 C21 C22 C23 -3.9(9) . . . . ?
F22 C21 C22 C23 115.7(6) . . . . ?
O5 C22 C23 C24 1.3(10) . . . . ?
C21 C22 C23 C24 -177.9(5) . . . . ?
Dy1 O6 C24 C23 35.6(8) . . . . ?
Dy1 O6 C24 C25B -144.3(4) . . . . ?
Dy1 O6 C24 C25 -144.3(4) . . . . ?
C22 C23 C24 O6 -8.5(9) . . . . ?
C22 C23 C24 C25B 171.5(5) . . . . ?
C22 C23 C24 C25 171.5(5) . . . . ?
O6 C24 C25 C26 169.5(8) . . . . ?
C23 C24 C25 C26 -10.4(10) . . . . ?
O6 C24 C25 S3 -9.1(7) . . . . ?
C23 C24 C25 S3 171.0(4) . . . . ?
C24 C25 C26 C27 -178.6(8) . . . . ?
S3 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
C26 C27 C28 S3 0.8(10) . . . . ?
C26 C25 S3 C28 0.3(8) . . . . ?
C24 C25 S3 C28 179.1(6) . . . . ?
C27 C28 S3 C25 -0.6(9) . . . . ?
O6 C24 C25B C26B -12.0(11) . . . . ?
C23 C24 C25B C26B 168.1(10) . . . . ?
O6 C24 C25B S3B 165.8(5) . . . . ?
C23 C24 C25B S3B -14.2(8) . . . . ?
C24 C25B C26B C27B 179.4(9) . . . . ?
S3B C25B C26B C27B 1.4(9) . . . . ?
C25B C26B C27B C28B -0.2(11) . . . . ?
C26B C27B C28B S3B -1.0(15) . . . . ?
C26B C25B S3B C28B -1.7(11) . . . . ?
C24 C25B S3B C28B -179.6(10) . . . . ?
C27B C28B S3B C25B 1.5(14) . . . . ?
O7 P1 C31 C32 17.3(5) . . . . ?
C43 P1 C31 C32 -110.6(4) . . . . ?
C37 P1 C31 C32 136.9(4) . . . . ?
O7 P1 C31 C36 -162.5(4) . . . . ?
C43 P1 C31 C36 69.5(5) . . . . ?
C37 P1 C31 C36 -42.9(5) . . . . ?
C36 C31 C32 C33 -0.6(8) . . . . ?
P1 C31 C32 C33 179.5(4) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C32 C33 C34 C35 0.3(9) . . . . ?
C33 C34 C35 C36 -0.2(10) . . . . ?
C34 C35 C36 C31 -0.3(9) . . . . ?
C32 C31 C36 C35 0.8(8) . . . . ?
P1 C31 C36 C35 -179.4(5) . . . . ?
O7 P1 C37 C38 33.4(5) . . . . ?
C31 P1 C37 C38 -84.4(5) . . . . ?
C43 P1 C37 C38 157.6(5) . . . . ?
O7 P1 C37 C42 -148.7(5) . . . . ?
C31 P1 C37 C42 93.5(5) . . . . ?
C43 P1 C37 C42 -24.5(5) . . . . ?
C42 C37 C38 C39 -1.1(10) . . . . ?
P1 C37 C38 C39 176.9(6) . . . . ?
C37 C38 C39 C40 1.0(13) . . . . ?
C38 C39 C40 C41 0.3(13) . . . . ?
C39 C40 C41 C42 -1.4(12) . . . . ?
C40 C41 C42 C37 1.2(11) . . . . ?
C38 C37 C42 C41 0.0(9) . . . . ?
P1 C37 C42 C41 -177.9(5) . . . . ?
O7 P1 C43 C44 54.8(4) . . . . ?
C31 P1 C43 C44 179.1(3) . . . . ?
C37 P1 C43 C44 -66.8(4) . . . . ?
O7 P1 C43 C48 -129.1(4) . . . . ?
C31 P1 C43 C48 -4.8(5) . . . . ?
C37 P1 C43 C48 109.2(5) . . . . ?
C48 C43 C44 C45 -3.4(7) . . . . ?
P1 C43 C44 C45 173.1(3) . . . . ?
C43 C44 C45 C46 -13.8(7) . . . . ?
C43 C44 C45 C70 156.9(4) . . . . ?
C44 C45 C46 C47 16.1(7) . . . . ?
C70 C45 C46 C47 -154.6(5) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C46 C47 C48 C43 -16.1(7) . . . . ?
C46 C47 C48 C49 148.5(5) . . . . ?
C44 C43 C48 C47 17.9(7) . . . . ?
P1 C43 C48 C47 -158.0(4) . . . . ?
C44 C43 C48 C49 -145.2(5) . . . . ?
P1 C43 C48 C49 38.9(7) . . . . ?
C47 C48 C49 C50 -92.8(6) . . . . ?
C43 C48 C49 C50 70.2(7) . . . . ?
C48 C49 C50 C65 22.1(7) . . . . ?
O8 P2 C51 C56 49.0(4) . . . . ?
C63 P2 C51 C56 171.1(4) . . . . ?
C57 P2 C51 C56 -67.9(4) . . . . ?
O8 P2 C51 C52 -134.1(4) . . . . ?
C63 P2 C51 C52 -11.9(5) . . . . ?
C57 P2 C51 C52 109.1(5) . . . . ?
C56 C51 C52 C53 0.9(8) . . . . ?
P2 C51 C52 C53 -175.9(4) . . . . ?
C51 C52 C53 C54 -0.7(9) . . . . ?
C52 C53 C54 C55 -0.1(10) . . . . ?
C53 C54 C55 C56 0.8(9) . . . . ?
C52 C51 C56 C55 -0.3(8) . . . . ?
P2 C51 C56 C55 176.8(4) . . . . ?
C54 C55 C56 C51 -0.6(9) . . . . ?
O8 P2 C57 C58 16.4(4) . . . . ?
C63 P2 C57 C58 -108.4(4) . . . . ?
C51 P2 C57 C58 135.9(4) . . . . ?
O8 P2 C57 C62 -159.8(4) . . . . ?
C63 P2 C57 C62 75.4(4) . . . . ?
C51 P2 C57 C62 -40.2(4) . . . . ?
C62 C57 C58 C59 -2.0(7) . . . . ?
P2 C57 C58 C59 -178.2(4) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C58 C59 C60 C61 0.4(8) . . . . ?
C59 C60 C61 C62 -0.8(7) . . . . ?
C60 C61 C62 C57 -0.2(7) . . . . ?
C58 C57 C62 C61 1.6(7) . . . . ?
P2 C57 C62 C61 177.7(3) . . . . ?
O8 P2 C63 C64 49.4(4) . . . . ?
C57 P2 C63 C64 172.3(3) . . . . ?
C51 P2 C63 C64 -73.1(4) . . . . ?
O8 P2 C63 C68 -128.8(4) . . . . ?
C57 P2 C63 C68 -5.9(5) . . . . ?
C51 P2 C63 C68 108.7(4) . . . . ?
C68 C63 C64 C65 -1.7(7) . . . . ?
P2 C63 C64 C65 179.9(4) . . . . ?
C63 C64 C65 C66 -14.1(7) . . . . ?
C63 C64 C65 C50 156.0(5) . . . . ?
C49 C50 C65 C64 -99.6(6) . . . . ?
C49 C50 C65 C66 69.8(7) . . . . ?
C64 C65 C66 C67 15.3(7) . . . . ?
C50 C65 C66 C67 -154.5(5) . . . . ?
C65 C66 C67 C68 -0.6(8) . . . . ?
C66 C67 C68 C63 -15.6(7) . . . . ?
C66 C67 C68 C69 148.1(5) . . . . ?
C64 C63 C68 C67 16.5(7) . . . . ?
P2 C63 C68 C67 -165.4(4) . . . . ?
C64 C63 C68 C69 -146.2(5) . . . . ?
P2 C63 C68 C69 31.9(7) . . . . ?
C67 C68 C69 C70 -99.7(5) . . . . ?
C63 C68 C69 C70 62.8(6) . . . . ?
C46 C45 C70 C69 63.2(6) . . . . ?
C44 C45 C70 C69 -107.0(5) . . . . ?
C68 C69 C70 C45 25.0(6) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

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


####################################################################### 
# 
# 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_HF01c
_database_code_depnum_ccdc_archive 'CCDC 2297630'
loop_
_audit_author_name
_audit_author_address
'Fabrice Pointillart'
;University of Rennes
France
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 13 decembre 2022                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C110 H73 Dy2 F36 Na O16 P4, C32 H12 B F24'
_chemical_formula_sum            'C142 H85 B Dy2 F60 Na O16 P4'
_chemical_formula_weight         3669.77
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.426(5)
_cell_length_b                   21.081(7)
_cell_length_c                   27.045(10)
_cell_angle_alpha                85.259(10)
_cell_angle_beta                 84.050(10)
_cell_angle_gamma                78.874(9)
_cell_volume                     7455(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9389
_cell_measurement_theta_min      2.2761
_cell_measurement_theta_max      22.7791
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0646354
_diffrn_orient_matrix_UB_21      0.0364514
_diffrn_orient_matrix_UB_31      0.0173806
_diffrn_orient_matrix_UB_12      0.0000842
_diffrn_orient_matrix_UB_22      0.0040268
_diffrn_orient_matrix_UB_32      -0.0482757
_diffrn_orient_matrix_UB_13      -0.0219811
_diffrn_orient_matrix_UB_23      0.0296843
_diffrn_orient_matrix_UB_33      0.0048372


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3626
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.177
_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  0.683
_exptl_absorpt_correction_T_max  0.889

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        7                                        #
# Total number of frames [*] :      845                                        #
# Total length of scans  [*] :   845.00 (deg.)                                 #
# Rotation speed         [*] :    66.00 sec./deg.                              #
# Total exposition time  [*] :     15 h    29 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     6.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   66.0  1.00    34.0    97   97.0    0.1    2.7  288.0  -44.5 150.0 #
#  3 Omega   66.0  1.00    34.0    97   97.0    0.1   99.7  216.0  -44.5 150.0 #
#  4 Omega   66.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  5 Omega   66.0  1.00    34.0    97   97.0    0.1    2.7  144.0  -44.5 150.0 #
#  6 Omega   66.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  7 Phi     66.0  1.00    34.0   360  360.0    0.1    2.4    0.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_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_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.1539
_diffrn_reflns_av_r_equivalents  0.1560
_diffrn_reflns_number            161273
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.862
_diffrn_reflns_theta_max         27.984
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_reflns_number_total             34446
_reflns_number_gt                17227
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0001P)²+703.0660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34446
_refine_ls_number_parameters     1982
_refine_ls_number_restraints     823
_refine_ls_R_factor_all          0.3052
_refine_ls_R_factor_gt           0.2031
_refine_ls_wR_factor_ref         0.5036
_refine_ls_wR_factor_gt          0.4421
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.064
_refine_diff_density_min         -3.852
_refine_diff_density_rms         0.265

#------------------------------------------------------------------------------#
#               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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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 0.22862(8) 0.21193(5) 0.89566(5) 0.0424(3) Uani 1 1 d . . . . .
Na1 Na 0.1450(8) 0.2323(5) 0.7601(4) 0.057(3) Uani 1 1 d . . . . .
O1 O 0.2797(10) 0.2457(8) 0.8101(7) 0.047(4) Uani 1 1 d . . . . .
O2 O 0.3899(12) 0.2424(9) 0.8939(7) 0.053(4) Uani 1 1 d . . . . .
O3 O 0.0890(11) 0.2184(8) 0.8465(7) 0.049(4) Uani 1 1 d . . . . .
O4 O 0.0733(11) 0.2244(8) 0.9502(6) 0.045(4) Uani 1 1 d . U . . .
O5 O 0.1731(11) 0.1124(7) 0.9098(7) 0.047(4) Uani 1 1 d . . . . .
O6 O 0.3521(11) 0.1300(7) 0.8633(6) 0.044(4) Uani 1 1 d . . . . .
O7 O 0.1916(11) 0.3184(7) 0.9071(6) 0.043(4) Uani 1 1 d . . . . .
O8 O 0.2785(11) 0.1868(7) 0.9726(6) 0.046(4) Uani 1 1 d . . . . .
P1 P 0.1313(4) 0.3795(3) 0.9303(3) 0.0413(14) Uani 1 1 d . . . . .
P2 P 0.3303(4) 0.1761(3) 1.0201(3) 0.0412(14) Uani 1 1 d . . . . .
F1 F 0.297(4) 0.255(2) 0.7144(16) 0.106(9) Uani 0.45(3) 1 d D . P A 1
F2 F 0.336(4) 0.346(2) 0.7292(17) 0.106(9) Uani 0.45(3) 1 d D . P A 1
F3 F 0.454(3) 0.267(3) 0.7073(15) 0.106(9) Uani 0.45(3) 1 d D . P A 1
C1 C 0.365(3) 0.281(2) 0.7363(16) 0.11(3) Uani 0.45(3) 1 d D . P A 1
F1B F 0.301(3) 0.214(2) 0.7152(13) 0.106(9) Uani 0.55(3) 1 d D . P A 2
F2B F 0.344(3) 0.308(2) 0.7115(14) 0.106(9) Uani 0.55(3) 1 d D . P A 2
F3B F 0.460(3) 0.222(2) 0.7110(13) 0.106(9) Uani 0.55(3) 1 d D . P A 2
C1B C 0.366(3) 0.2469(19) 0.7329(15) 0.11(3) Uani 0.55(3) 1 d D . P A 2
C2 C 0.367(2) 0.2493(15) 0.7898(12) 0.070(9) Uani 1 1 d D . . . .
C3 C 0.454(2) 0.2522(16) 0.8107(12) 0.072(9) Uani 1 1 d . . . . .
H3 H 0.514161 0.256870 0.789699 0.086 Uiso 1 1 calc R U . . .
C4 C 0.4578(16) 0.2484(11) 0.8621(11) 0.050(6) Uani 1 1 d . . . . .
C5 C 0.5589(19) 0.2535(8) 0.8782(8) 0.064(8) Uani 1 1 d D . . . .
F4 F 0.6344(18) 0.2701(14) 0.8444(9) 0.084(5) Uani 0.63(3) 1 d D . P B 1
F5 F 0.5514(19) 0.2976(14) 0.9137(10) 0.084(5) Uani 0.63(3) 1 d D . P B 1
F6 F 0.6064(18) 0.1973(10) 0.9016(12) 0.084(5) Uani 0.63(3) 1 d D . P B 1
F4B F 0.614(3) 0.2980(18) 0.8546(16) 0.084(5) Uani 0.37(3) 1 d D . P B 2
F5B F 0.564(3) 0.262(3) 0.9277(10) 0.084(5) Uani 0.37(3) 1 d D . P B 2
F6B F 0.626(3) 0.1960(13) 0.8717(19) 0.084(5) Uani 0.37(3) 1 d D . P B 2
F7 F -0.0396(18) 0.2325(11) 0.7732(8) 0.079(5) Uani 0.66(2) 1 d D . P A 1
F8 F -0.0147(16) 0.1339(10) 0.7998(9) 0.079(5) Uani 0.66(2) 1 d D . P A 1
F9 F -0.1550(13) 0.1956(13) 0.8202(9) 0.079(5) Uani 0.66(2) 1 d D . P A 1
F7B F -0.020(3) 0.209(2) 0.7676(9) 0.079(5) Uani 0.34(2) 1 d D . P A 2
F8B F -0.089(3) 0.1390(15) 0.8124(16) 0.079(5) Uani 0.34(2) 1 d D . P A 2
F9B F -0.144(2) 0.2390(18) 0.8211(17) 0.079(5) Uani 0.34(2) 1 d D . P A 2
C6 C -0.0518(14) 0.1951(9) 0.8170(10) 0.064(5) Uani 1 1 d D U . . .
C7 C 0.0008(18) 0.2067(13) 0.8588(11) 0.055(4) Uani 1 1 d . U . . .
C8 C -0.0539(17) 0.2042(12) 0.9074(10) 0.050(4) Uani 1 1 d . U . . .
H8 H -0.122431 0.197687 0.911258 0.060 Uiso 1 1 calc R U . . .
C9 C -0.0046(17) 0.2114(13) 0.9485(10) 0.052(4) Uani 1 1 d . U . . .
C10 C -0.0745(18) 0.2051(13) 0.9951(11) 0.054(5) Uani 1 1 d . U . . .
F10 F -0.0656(13) 0.1399(8) 1.0100(7) 0.078(5) Uani 1 1 d . . . . .
F11 F -0.1736(10) 0.2246(8) 0.9919(6) 0.065(4) Uani 1 1 d . . . . .
F12 F -0.0482(11) 0.2319(9) 1.0324(6) 0.071(5) Uani 1 1 d . . . . .
F13 F 0.1045(16) 0.0114(10) 0.9642(9) 0.099(7) Uani 1 1 d . . . . .
F14 F 0.0414(13) 0.0301(8) 0.8937(9) 0.103(8) Uani 1 1 d . . . . .
F15 F 0.1638(15) -0.0505(7) 0.9064(9) 0.093(6) Uani 1 1 d . . . . .
C11 C 0.1267(19) 0.0119(12) 0.9150(14) 0.066(9) Uani 1 1 d . . . . .
C12 C 0.2052(15) 0.0531(10) 0.9001(10) 0.043(6) Uani 1 1 d . . . . .
C13 C 0.2971(18) 0.0267(11) 0.8767(12) 0.061(8) Uani 1 1 d . . . . .
H13 H 0.314612 -0.018527 0.872488 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3623(18) 0.0665(13) 0.8599(9) 0.053(7) Uani 1 1 d . . . . .
C15 C 0.465(2) 0.0413(14) 0.8324(14) 0.071(9) Uani 1 1 d . . . . .
F16 F 0.4817(17) -0.0228(8) 0.8308(10) 0.119(9) Uani 1 1 d . . . . .
F17 F 0.4683(15) 0.0626(11) 0.7845(8) 0.102(7) Uani 1 1 d . . . . .
F18 F 0.5447(13) 0.0572(10) 0.8483(9) 0.097(7) Uani 1 1 d . . . . .
C21 C 0.1550(16) 0.4488(11) 0.8919(10) 0.044(6) Uani 1 1 d . . . . .
C22 C 0.2289(18) 0.4416(13) 0.8522(11) 0.057(7) Uani 1 1 d . . . . .
H22 H 0.268906 0.400032 0.846788 0.069 Uiso 1 1 calc R U . . .
C23 C 0.245(2) 0.4934(15) 0.8207(11) 0.064(8) Uani 1 1 d . . . . .
H23 H 0.289948 0.487349 0.791095 0.077 Uiso 1 1 calc R U . . .
C24 C 0.196(2) 0.5543(15) 0.8327(13) 0.077(10) Uani 1 1 d . . . . .
H24 H 0.214814 0.590901 0.813693 0.092 Uiso 1 1 calc R U . . .
C25 C 0.121(2) 0.5640(14) 0.8714(14) 0.081(10) Uani 1 1 d . . . . .
H25 H 0.082309 0.606040 0.876817 0.097 Uiso 1 1 calc R U . . .
C26 C 0.102(2) 0.5123(11) 0.9015(11) 0.062(8) Uani 1 1 d . . . . .
H26 H 0.053509 0.518597 0.929544 0.074 Uiso 1 1 calc R U . . .
C27 C -0.001(2) 0.3800(10) 0.9308(10) 0.051(6) Uani 1 1 d . . . . .
C28 C -0.041(2) 0.3737(14) 0.8845(12) 0.062(8) Uani 1 1 d . . . . .
H28 H 0.004203 0.372692 0.854886 0.075 Uiso 1 1 calc R U . . .
C29 C -0.136(2) 0.3692(15) 0.8808(12) 0.067(8) Uani 1 1 d . . . . .
H29 H -0.157686 0.364621 0.849145 0.080 Uiso 1 1 calc R U . . .
C30 C -0.2054(17) 0.3710(13) 0.9221(13) 0.066(9) Uani 1 1 d . . . . .
H30 H -0.273030 0.365349 0.919256 0.080 Uiso 1 1 calc R U . . .
C31 C -0.175(2) 0.3813(12) 0.9678(11) 0.056(7) Uani 1 1 d . U . . .
H31 H -0.222965 0.384634 0.996456 0.067 Uiso 1 1 calc R U . . .
C32 C -0.0725(15) 0.3868(10) 0.9711(11) 0.045(6) Uani 1 1 d . . . . .
H32 H -0.052443 0.395395 1.002150 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4616(17) 0.1351(10) 1.0104(10) 0.044(6) Uani 1 1 d . . . . .
C42 C 0.483(2) 0.0880(14) 0.9761(13) 0.073(9) Uani 1 1 d . . . . .
H42 H 0.430966 0.077540 0.958739 0.087 Uiso 1 1 calc R U . . .
C43 C 0.585(3) 0.0562(17) 0.9681(15) 0.092(12) Uani 1 1 d . . . . .
H43 H 0.601026 0.022403 0.945829 0.110 Uiso 1 1 calc R U . . .
C44 C 0.662(2) 0.0723(13) 0.9913(14) 0.073(9) Uani 1 1 d . . . . .
H44 H 0.730428 0.050554 0.984514 0.087 Uiso 1 1 calc R U . . .
C45 C 0.639(2) 0.1212(15) 1.0252(14) 0.075(9) Uani 1 1 d . . . . .
H45 H 0.690686 0.132481 1.042342 0.090 Uiso 1 1 calc R U . . .
C46 C 0.5377(17) 0.1528(12) 1.0330(13) 0.068(9) Uani 1 1 d . . . . .
H46 H 0.521232 0.187460 1.054521 0.081 Uiso 1 1 calc R U . . .
C47 C 0.2685(18) 0.1236(12) 1.0621(10) 0.051(6) Uani 1 1 d . . . . .
C48 C 0.311(2) 0.0940(12) 1.1059(10) 0.058(7) Uani 1 1 d . . . . .
H48 H 0.375124 0.101521 1.113503 0.070 Uiso 1 1 calc R U . . .
C49 C 0.260(2) 0.0548(13) 1.1371(11) 0.063(8) Uani 1 1 d . . . . .
H49 H 0.288943 0.034861 1.166369 0.076 Uiso 1 1 calc R U . . .
C50 C 0.165(2) 0.0433(17) 1.1268(14) 0.086(11) Uani 1 1 d . . . . .
H50 H 0.130520 0.015578 1.148760 0.103 Uiso 1 1 calc R U . . .
C51 C 0.122(3) 0.0729(17) 1.0842(14) 0.087(11) Uani 1 1 d . . . . .
H51 H 0.059282 0.064237 1.076324 0.105 Uiso 1 1 calc R U . . .
C52 C 0.171(2) 0.1146(14) 1.0533(13) 0.078(11) Uani 1 1 d . . . . .
H52 H 0.138487 0.137565 1.025818 0.094 Uiso 1 1 calc R U . . .
C33 C 0.1541(16) 0.3851(9) 0.9943(7) 0.047(6) Uani 1 1 d D . . . .
C34 C 0.1185(16) 0.3375(9) 1.0273(7) 0.049(6) Uani 1 1 d D . . . .
H34 H 0.091986 0.304284 1.014413 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1215(19) 0.3382(9) 1.0785(8) 0.056(7) Uani 1 1 d D . . . .
C36 C 0.1476(17) 0.3929(9) 1.0963(8) 0.054(7) Uani 1 1 d D . . . .
H36 H 0.140642 0.398275 1.131139 0.065 Uiso 1 1 calc R U . . .
C37 C 0.1833(16) 0.4390(10) 1.0637(7) 0.048(6) Uani 1 1 d D . . . .
H37 H 0.199464 0.476210 1.076253 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1958(15) 0.4321(9) 1.0132(7) 0.046(6) Uani 1 1 d D . . . .
C39 C 0.2860(17) 0.4594(11) 0.9858(11) 0.054(7) Uani 1 1 d D . . . .
H39A H 0.295744 0.497288 1.002804 0.064 Uiso 1 1 calc R U . . .
H39B H 0.270155 0.474372 0.951352 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3856(17) 0.4088(11) 0.9841(11) 0.059(8) Uani 1 1 d D . . . .
H40A H 0.397111 0.392049 0.950423 0.071 Uiso 1 1 calc R U . . .
H40B H 0.441927 0.431856 0.987514 0.071 Uiso 1 1 calc R U . . .
C53 C 0.3384(15) 0.2502(9) 1.0457(7) 0.038(5) Uani 1 1 d D . . . .
C54 C 0.3711(15) 0.2943(9) 1.0095(7) 0.044(6) Uani 1 1 d D . . . .
H54 H 0.376790 0.284379 0.975578 0.052 Uiso 1 1 calc R U . . .
C55 C 0.3957(16) 0.3522(9) 1.0206(9) 0.054(7) Uani 1 1 d D . . . .
C56 C 0.398(2) 0.3627(11) 1.0701(9) 0.068(8) Uani 1 1 d D . . . .
C57 C 0.3612(17) 0.3203(11) 1.1068(9) 0.066(9) Uani 1 1 d D . . . .
H57 H 0.364391 0.326989 1.140831 0.080 Uiso 1 1 calc R U . . .
C58 C 0.3196(16) 0.2685(10) 1.0947(7) 0.055(7) Uani 1 1 d D . . . .
C59 C 0.2328(19) 0.2499(11) 1.1311(9) 0.053(6) Uani 1 1 d D . . . .
H59A H 0.235849 0.266050 1.164095 0.064 Uiso 1 1 calc R U . . .
H59B H 0.240498 0.202103 1.135026 0.064 Uiso 1 1 calc R U . . .
C60 C 0.1286(19) 0.2794(12) 1.1110(11) 0.059(7) Uani 1 1 d D . . . .
H60A H 0.107780 0.245969 1.092814 0.071 Uiso 1 1 calc R U . . .
H60B H 0.077867 0.288344 1.140077 0.071 Uiso 1 1 calc R U . . .
Dy2 Dy 0.09296(11) 0.22859(6) 0.61904(5) 0.0575(4) Uani 1 1 d . . . . .
O101 O 0.0246(14) 0.3371(7) 0.5886(6) 0.052(4) Uani 1 1 d . . . . .
O102 O 0.0776(12) 0.2978(7) 0.6881(6) 0.045(4) Uani 1 1 d . . . . .
O103 O 0.1287(16) 0.1616(8) 0.6941(7) 0.067(6) Uani 1 1 d . . . . .
O104 O 0.0555(17) 0.1241(8) 0.6089(9) 0.082(7) Uani 1 1 d . . . . .
O105 O 0.2523(13) 0.1572(8) 0.6044(9) 0.068(6) Uani 1 1 d . . . . .
O106 O 0.2205(16) 0.2871(8) 0.6048(7) 0.064(5) Uani 1 1 d . . . . .
O107 O 0.0881(14) 0.2238(9) 0.5374(7) 0.060(5) Uani 1 1 d . . . . .
O108 O -0.0698(14) 0.2372(8) 0.6394(7) 0.059(5) Uani 1 1 d . . . . .
P101 P 0.0714(7) 0.2216(4) 0.4825(3) 0.065(2) Uani 1 1 d . . . . .
P102 P -0.1871(6) 0.2399(3) 0.6389(3) 0.0579(18) Uani 1 1 d . . . . .
F101 F 0.030(4) 0.4376(12) 0.5242(10) 0.22(2) Uani 1 1 d . . . . .
F102 F -0.105(3) 0.4556(14) 0.5596(15) 0.191(19) Uani 1 1 d . . . . .
F103 F 0.0019(19) 0.5020(8) 0.5783(8) 0.106(8) Uani 1 1 d . . . . .
C101 C -0.004(3) 0.4477(15) 0.5649(15) 0.083(11) Uani 1 1 d . . . . .
C102 C 0.016(3) 0.3896(13) 0.6039(10) 0.070(9) Uani 1 1 d . . . . .
C103 C 0.0328(17) 0.4031(10) 0.6508(8) 0.038(5) Uani 1 1 d . . . . .
H103 H 0.026556 0.447353 0.657337 0.046 Uiso 1 1 calc R U . . .
C104 C 0.0577(18) 0.3575(12) 0.6888(10) 0.049(6) Uani 1 1 d . . . . .
C105 C 0.051(3) 0.3809(19) 0.7426(14) 0.087(12) Uani 1 1 d . . . . .
F104 F -0.0416(18) 0.3771(11) 0.7649(8) 0.104(7) Uani 1 1 d . . . . .
F105 F 0.1236(14) 0.3463(8) 0.7685(6) 0.076(5) Uani 1 1 d . . . . .
F106 F 0.0596(14) 0.4426(8) 0.7441(6) 0.073(5) Uani 1 1 d . . . . .
F107 F 0.213(2) 0.1185(11) 0.7774(10) 0.155(7) Uani 1 1 d D . . . .
F108 F 0.2983(19) 0.0389(11) 0.7396(10) 0.155(7) Uani 1 1 d D . . . .
F109 F 0.1522(19) 0.0332(11) 0.7750(10) 0.155(7) Uani 1 1 d D . . . .
C106 C 0.202(2) 0.0745(10) 0.7451(12) 0.105(8) Uani 1 1 d D U . . .
C107 C 0.144(3) 0.1017(15) 0.7019(15) 0.097(7) Uani 1 1 d . U . . .
C108 C 0.129(3) 0.0564(14) 0.6742(14) 0.093(7) Uani 1 1 d . U . . .
H108 H 0.153771 0.012375 0.684295 0.112 Uiso 1 1 calc R U . . .
C109 C 0.079(2) 0.0704(12) 0.6306(11) 0.094(7) Uani 1 1 d D U . . .
C110 C 0.0637(17) 0.0131(11) 0.6050(8) 0.101(8) Uani 1 1 d D U . . .
F110 F 0.064(4) -0.0420(12) 0.6350(12) 0.159(12) Uani 0.44(3) 1 d D . P C 1
F111 F -0.027(3) 0.0220(15) 0.584(2) 0.159(12) Uani 0.44(3) 1 d D . P C 1
F112 F 0.134(3) -0.0048(19) 0.5665(16) 0.159(12) Uani 0.44(3) 1 d D . P C 1
F210 F 0.151(2) -0.0300(15) 0.5934(17) 0.159(12) Uani 0.56(3) 1 d D . P C 2
F211 F 0.003(3) -0.0241(15) 0.6321(13) 0.159(12) Uani 0.56(3) 1 d D . P C 2
F212 F 0.022(4) 0.0277(12) 0.5609(12) 0.159(12) Uani 0.56(3) 1 d D . P C 2
F113 F 0.476(3) 0.0872(17) 0.6278(15) 0.145(11) Uani 0.58(3) 1 d D . P D 1
F114 F 0.364(3) 0.0460(14) 0.593(2) 0.145(11) Uani 0.58(3) 1 d D . P D 1
F115 F 0.472(3) 0.0967(18) 0.5466(14) 0.145(11) Uani 0.58(3) 1 d D . P D 1
F213 F 0.412(5) 0.068(2) 0.6377(13) 0.145(11) Uani 0.42(3) 1 d D . P D 2
F214 F 0.381(4) 0.057(2) 0.561(2) 0.145(11) Uani 0.42(3) 1 d D . P D 2
F215 F 0.510(2) 0.101(2) 0.575(2) 0.145(11) Uani 0.42(3) 1 d D . P D 2
C111 C 0.410(2) 0.0993(13) 0.5907(10) 0.105(7) Uani 1 1 d D U . . .
C112 C 0.339(2) 0.1632(13) 0.5954(17) 0.095(6) Uani 1 1 d D U . . .
C113 C 0.376(2) 0.2189(13) 0.5864(15) 0.089(6) Uani 1 1 d . U . . .
H113 H 0.447723 0.216952 0.579341 0.107 Uiso 1 1 calc R U . . .
C114 C 0.308(2) 0.2815(11) 0.5874(11) 0.099(5) Uani 1 1 d D U . . .
C115 C 0.3582(16) 0.3403(10) 0.5793(9) 0.112(5) Uani 1 1 d D U . . .
C121 C 0.138(4) 0.146(2) 0.4591(18) 0.108(8) Uani 1 1 d . U . . .
F116 F 0.391(2) 0.3514(11) 0.6181(9) 0.109(3) Uani 0.704(18) 1 d D U P E 1
F117 F 0.2856(15) 0.3905(8) 0.5672(12) 0.109(3) Uani 0.704(18) 1 d D U P E 1
F118 F 0.4223(18) 0.3344(11) 0.5412(10) 0.109(3) Uani 0.704(18) 1 d D U P E 1
F216 F 0.320(4) 0.3796(17) 0.6133(17) 0.109(3) Uani 0.296(18) 1 d D U P E 2
F217 F 0.4548(19) 0.3183(17) 0.586(2) 0.109(3) Uani 0.296(18) 1 d D U P E 2
F218 F 0.348(4) 0.366(2) 0.5356(13) 0.109(3) Uani 0.296(18) 1 d D U P E 2
C122 C 0.197(4) 0.105(2) 0.4878(19) 0.115(8) Uani 1 1 d . U . . .
H122 H 0.199392 0.113656 0.521547 0.138 Uiso 1 1 calc R U . . .
C123 C 0.259(4) 0.048(2) 0.4682(18) 0.119(8) Uani 1 1 d . U . . .
H123 H 0.305953 0.019782 0.487522 0.143 Uiso 1 1 calc R U . . .
C124 C 0.248(4) 0.038(2) 0.4218(19) 0.118(8) Uani 1 1 d . U . . .
H124 H 0.281870 -0.003069 0.410235 0.142 Uiso 1 1 calc R U . . .
C125 C 0.195(4) 0.077(2) 0.3903(19) 0.115(8) Uani 1 1 d . U . . .
H125 H 0.196759 0.066924 0.356548 0.139 Uiso 1 1 calc R U . . .
C126 C 0.135(3) 0.135(2) 0.4086(17) 0.111(8) Uani 1 1 d . U . . .
H126 H 0.094256 0.165019 0.387391 0.134 Uiso 1 1 calc R U . . .
C127 C 0.130(4) 0.284(2) 0.4464(15) 0.117(8) Uani 1 1 d . U . . .
C128 C 0.187(4) 0.315(2) 0.4662(15) 0.117(8) Uani 1 1 d . U . . .
H128 H 0.196403 0.306160 0.500484 0.140 Uiso 1 1 calc R U . . .
C129 C 0.237(4) 0.365(2) 0.4379(15) 0.121(8) Uani 1 1 d . U . . .
H129 H 0.281712 0.385819 0.452927 0.145 Uiso 1 1 calc R U . . .
C130 C 0.217(4) 0.380(2) 0.3893(16) 0.124(8) Uani 1 1 d . U . . .
H130 H 0.250588 0.410067 0.369115 0.149 Uiso 1 1 calc R U . . .
C131 C 0.149(4) 0.351(2) 0.3707(16) 0.128(8) Uani 1 1 d . U . . .
H131 H 0.124941 0.365997 0.339318 0.154 Uiso 1 1 calc R U . . .
C132 C 0.115(4) 0.298(2) 0.3987(16) 0.127(8) Uani 1 1 d . U . . .
H132 H 0.079827 0.271540 0.382700 0.153 Uiso 1 1 calc R U . . .
C141 C -0.223(2) 0.1713(16) 0.6735(12) 0.069(8) Uani 1 1 d . . . . .
C142 C -0.144(3) 0.1292(19) 0.7014(18) 0.113(16) Uani 1 1 d . . . . .
H142 H -0.079061 0.140426 0.702814 0.136 Uiso 1 1 calc R U . . .
C143 C -0.168(4) 0.072(2) 0.726(2) 0.17(3) Uani 1 1 d . . . . .
H143 H -0.119135 0.041505 0.743304 0.201 Uiso 1 1 calc R U . . .
C144 C -0.271(5) 0.061(2) 0.7234(18) 0.14(2) Uani 1 1 d . . . . .
H144 H -0.288924 0.022507 0.739962 0.163 Uiso 1 1 calc R U . . .
C145 C -0.338(5) 0.100(4) 0.6998(17) 0.16(3) Uani 1 1 d . . . . .
H145 H -0.405253 0.090909 0.700741 0.193 Uiso 1 1 calc R U . . .
C146 C -0.314(3) 0.155(2) 0.6730(13) 0.093(12) Uani 1 1 d . . . . .
H146 H -0.363800 0.181703 0.654016 0.112 Uiso 1 1 calc R U . . .
C147 C -0.2586(17) 0.3081(12) 0.6691(12) 0.117(8) Uani 1 1 d G U . . .
C148 C -0.2090(13) 0.3408(13) 0.6985(12) 0.119(8) Uani 1 1 d G U . . .
H148 H -0.137922 0.327409 0.701304 0.143 Uiso 1 1 calc R U . . .
C149 C -0.2633(18) 0.3931(13) 0.7240(11) 0.122(8) Uani 1 1 d G U . . .
H149 H -0.229387 0.415469 0.744112 0.146 Uiso 1 1 calc R U . . .
C150 C -0.3672(17) 0.4128(12) 0.7199(12) 0.124(8) Uani 1 1 d G U . . .
H150 H -0.404366 0.448507 0.737294 0.149 Uiso 1 1 calc R U . . .
C151 C -0.4168(13) 0.3801(14) 0.6904(12) 0.127(8) Uani 1 1 d G U . . .
H151 H -0.487881 0.393485 0.687667 0.153 Uiso 1 1 calc R U . . .
C152 C -0.3625(17) 0.3278(13) 0.6650(11) 0.124(8) Uani 1 1 d G U . . .
H152 H -0.396418 0.305425 0.644858 0.149 Uiso 1 1 calc R U . . .
C133 C -0.067(2) 0.2440(18) 0.4690(14) 0.183(11) Uani 1 1 d DG U . . .
C134 C -0.111(3) 0.3025(18) 0.4895(13) 0.188(11) Uani 1 1 d DG U . . .
H134 H -0.075520 0.319724 0.512436 0.225 Uiso 1 1 calc R U . . .
C135 C -0.205(3) 0.3358(16) 0.4763(13) 0.188(12) Uani 1 1 d DG U . . .
C136 C -0.256(2) 0.3106(18) 0.4427(13) 0.190(12) Uani 1 1 d DG U . . .
H136 H -0.320602 0.333290 0.433747 0.229 Uiso 1 1 calc R U . . .
C137 C -0.213(3) 0.2521(18) 0.4223(12) 0.187(11) Uani 1 1 d DG U . . .
H137 H -0.248010 0.234856 0.399287 0.224 Uiso 1 1 calc R U . . .
C138 C -0.119(3) 0.2188(15) 0.4354(13) 0.188(11) Uani 1 1 d DG U . . .
C139 C -0.121(4) 0.1457(19) 0.4399(15) 0.193(12) Uani 1 1 d D U . . .
H13A H -0.158730 0.136218 0.412846 0.231 Uiso 1 1 calc R U . . .
H13B H -0.049566 0.122042 0.434033 0.231 Uiso 1 1 calc R U . . .
C140 C -0.166(4) 0.119(2) 0.4886(15) 0.194(13) Uani 1 1 d D U . . .
H14A H -0.200659 0.084527 0.479203 0.233 Uiso 1 1 calc R U . . .
H14B H -0.107272 0.095892 0.506100 0.233 Uiso 1 1 calc R U . . .
C153 C -0.226(3) 0.2374(17) 0.5797(12) 0.156(9) Uani 1 1 d DG U . . .
C154 C -0.189(2) 0.1755(16) 0.5637(12) 0.159(9) Uani 1 1 d DG U . . .
H154 H -0.131813 0.149156 0.577352 0.191 Uiso 1 1 calc R U . . .
C155 C -0.237(2) 0.1522(14) 0.5278(13) 0.162(9) Uani 1 1 d DG U . . .
C156 C -0.322(2) 0.1907(17) 0.5079(12) 0.161(9) Uani 1 1 d DG U . . .
H156 H -0.354583 0.174757 0.483354 0.193 Uiso 1 1 calc R U . . .
C157 C -0.358(2) 0.2527(16) 0.5238(13) 0.155(9) Uani 1 1 d DG U . . .
H157 H -0.415666 0.279011 0.510214 0.186 Uiso 1 1 calc R U . . .
C158 C -0.310(2) 0.2760(13) 0.5597(13) 0.159(9) Uani 1 1 d DG U . . .
C159 C -0.323(3) 0.3502(18) 0.5588(15) 0.164(10) Uani 1 1 d D U . . .
H15A H -0.293654 0.362210 0.587983 0.196 Uiso 1 1 calc R U . . .
H15B H -0.396698 0.369413 0.561303 0.196 Uiso 1 1 calc R U . . .
C160 C -0.270(3) 0.3779(19) 0.5104(16) 0.168(11) Uani 1 1 d D U . . .
H16A H -0.324758 0.404055 0.491350 0.202 Uiso 1 1 calc R U . . .
H16B H -0.229509 0.408321 0.520411 0.202 Uiso 1 1 calc R U . . .
B1 B 0.467(2) 0.6637(17) 0.7239(15) 0.067(10) Uani 1 1 d . . . . .
C301 C 0.432(2) 0.6179(13) 0.6863(12) 0.061(8) Uani 1 1 d . . . . .
C302 C 0.502(2) 0.5921(14) 0.6476(12) 0.065(8) Uani 1 1 d . . . . .
H302 H 0.567040 0.604817 0.641973 0.078 Uiso 1 1 calc R U . . .
C303 C 0.476(3) 0.5446(15) 0.6151(13) 0.070(9) Uani 1 1 d . . . . .
C304 C 0.385(3) 0.5221(19) 0.6193(17) 0.099(14) Uani 1 1 d . . . . .
H304 H 0.366908 0.491395 0.599583 0.119 Uiso 1 1 calc R U . . .
C305 C 0.324(4) 0.554(3) 0.658(3) 0.160(10) Uani 1 1 d D U . . .
C306 C 0.340(3) 0.5931(15) 0.6906(13) 0.080(10) Uani 1 1 d . . . . .
H306 H 0.290042 0.604974 0.717227 0.096 Uiso 1 1 calc R U . . .
C307 C 0.548(6) 0.524(2) 0.574(2) 0.15(3) Uani 1 1 d . . . . .
F301 F 0.535(2) 0.4714(14) 0.5539(10) 0.160(13) Uani 1 1 d . . . . .
F302 F 0.649(3) 0.5060(10) 0.5885(10) 0.121(9) Uani 1 1 d . . . . .
F303 F 0.558(3) 0.5701(14) 0.5369(10) 0.154(12) Uani 1 1 d . . . . .
C308 C 0.234(3) 0.5217(12) 0.6676(10) 0.164(9) Uani 1 1 d D U . . .
F304 F 0.190(2) 0.5109(14) 0.6258(11) 0.179(10) Uani 1 1 d D U . . .
F305 F 0.152(2) 0.5563(13) 0.6949(12) 0.170(10) Uani 1 1 d D U . . .
F306 F 0.243(2) 0.4615(12) 0.6930(11) 0.163(9) Uani 1 1 d D U . . .
C311 C 0.520(3) 0.7230(16) 0.6982(14) 0.090(6) Uani 1 1 d . U . . .
C312 C 0.562(3) 0.7589(16) 0.7261(14) 0.089(5) Uani 1 1 d . U . . .
H312 H 0.557718 0.748617 0.761023 0.107 Uiso 1 1 calc R U . . .
C313 C 0.612(3) 0.8114(17) 0.7078(15) 0.098(5) Uani 1 1 d . U . . .
C314 C 0.602(3) 0.8288(18) 0.6554(15) 0.099(6) Uani 1 1 d . U . . .
H314 H 0.628147 0.864865 0.639870 0.119 Uiso 1 1 calc R U . . .
C315 C 0.554(3) 0.7941(19) 0.6281(15) 0.099(5) Uani 1 1 d . U . . .
C316 C 0.511(3) 0.7435(17) 0.6460(14) 0.092(6) Uani 1 1 d . U . . .
H316 H 0.475962 0.722311 0.625553 0.110 Uiso 1 1 calc R U . . .
C317 C 0.654(4) 0.847(2) 0.7383(19) 0.114(6) Uani 1 1 d . U . . .
F311 F 0.620(2) 0.8455(10) 0.7863(10) 0.124(7) Uani 1 1 d . U . . .
F312 F 0.642(2) 0.9079(12) 0.7250(10) 0.140(8) Uani 1 1 d . U . . .
F313 F 0.750(3) 0.8221(13) 0.7409(11) 0.146(8) Uani 1 1 d . U . . .
C318 C 0.542(4) 0.809(2) 0.5712(18) 0.111(6) Uani 1 1 d . U . . .
F314 F 0.540(2) 0.7670(14) 0.5453(9) 0.123(7) Uani 1 1 d . U . . .
F315 F 0.462(2) 0.8584(14) 0.5656(9) 0.138(8) Uani 1 1 d . U . . .
F316 F 0.616(2) 0.8414(14) 0.5538(9) 0.135(7) Uani 1 1 d . U . . .
C321 C 0.365(2) 0.7015(17) 0.7563(13) 0.079(10) Uani 1 1 d . . . . .
C322 C 0.3599(19) 0.7091(14) 0.8070(12) 0.062(8) Uani 1 1 d . . . . .
H322 H 0.416851 0.690991 0.824988 0.075 Uiso 1 1 calc R U . . .
C323 C 0.270(3) 0.744(2) 0.8324(15) 0.105(14) Uani 1 1 d . . . . .
C324 C 0.189(3) 0.775(2) 0.8077(15) 0.121(18) Uani 1 1 d D . . . .
H324 H 0.142196 0.810026 0.821773 0.145 Uiso 1 1 calc R U . F 1
C325 C 0.178(4) 0.754(5) 0.7602(17) 0.274(9) Uani 0.61(3) 1 d D U P G 1
C425 C 0.186(9) 0.772(11) 0.755(2) 0.274(9) Uani 0.39(3) 1 d D . P G 2
C326 C 0.274(3) 0.731(2) 0.7347(15) 0.122(17) Uani 1 1 d D . . . .
H326 H 0.278510 0.735174 0.699307 0.146 Uiso 1 1 calc R U . G 1
C327 C 0.270(3) 0.745(3) 0.8857(17) 0.117(18) Uani 1 1 d . . . . .
F321 F 0.3607(17) 0.7452(17) 0.9024(10) 0.150(12) Uani 1 1 d . . . . .
F322 F 0.234(3) 0.6996(13) 0.9150(11) 0.175(15) Uani 1 1 d . . . . .
F323 F 0.2167(17) 0.8029(11) 0.9028(9) 0.103(7) Uani 1 1 d . . . . .
C328 C 0.094(4) 0.792(3) 0.7304(14) 0.276(7) Uani 0.61(3) 1 d D U P G 1
C428 C 0.096(5) 0.811(4) 0.730(2) 0.276(7) Uani 0.39(3) 1 d D . P G 2
F324 F 0.023(4) 0.811(4) 0.7649(14) 0.277(5) Uani 0.61(3) 1 d D U P G 1
F325 F 0.066(5) 0.753(3) 0.7025(18) 0.277(5) Uani 0.61(3) 1 d D U P G 1
F326 F 0.120(4) 0.840(3) 0.7033(18) 0.277(5) Uani 0.61(3) 1 d D U P G 1
F424 F 0.017(7) 0.785(5) 0.745(3) 0.277(5) Uani 0.39(3) 1 d D U P G 2
F425 F 0.116(7) 0.808(6) 0.683(2) 0.277(5) Uani 0.39(3) 1 d D U P G 2
F426 F 0.075(7) 0.872(4) 0.741(3) 0.277(5) Uani 0.39(3) 1 d D U P G 2
C331 C 0.540(2) 0.6127(12) 0.7593(11) 0.055(7) Uani 1 1 d . . . . .
C332 C 0.647(2) 0.6065(13) 0.7522(11) 0.065(8) Uani 1 1 d . . . . .
H332 H 0.675144 0.635365 0.728401 0.078 Uiso 1 1 calc R U . . .
C333 C 0.712(3) 0.5605(13) 0.7781(11) 0.066(8) Uani 1 1 d . . . . .
C334 C 0.674(2) 0.5216(13) 0.8181(11) 0.060(7) Uani 1 1 d . . . . .
H334 H 0.717005 0.492099 0.838533 0.072 Uiso 1 1 calc R U . . .
C335 C 0.571(2) 0.5292(13) 0.8255(12) 0.062(7) Uani 1 1 d . . . . .
C336 C 0.507(2) 0.5719(13) 0.7967(11) 0.058(7) Uani 1 1 d . . . . .
H336 H 0.435218 0.573406 0.803035 0.070 Uiso 1 1 calc R U . . .
C337 C 0.825(2) 0.5574(14) 0.7689(12) 0.064(8) Uani 1 1 d . . . . .
F331 F 0.8548(14) 0.5347(10) 0.7240(7) 0.087(6) Uani 1 1 d . . . . .
F332 F 0.8508(13) 0.6127(8) 0.7693(8) 0.084(6) Uani 1 1 d . . . . .
F333 F 0.8765(13) 0.5156(9) 0.8018(7) 0.074(5) Uani 1 1 d . . . . .
C338 C 0.516(3) 0.4861(16) 0.8667(17) 0.092(12) Uani 1 1 d . . . . .
F334 F 0.5841(15) 0.4677(10) 0.9031(9) 0.100(7) Uani 1 1 d . . . . .
F335 F 0.498(2) 0.4363(11) 0.8498(10) 0.132(10) Uani 1 1 d . . . . .
F336 F 0.4383(16) 0.5174(11) 0.8891(8) 0.098(7) 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 O8 2.242(16) . ?
Dy1 O7 2.244(15) . ?
Dy1 O6 2.311(15) . ?
Dy1 O5 2.348(15) . ?
Dy1 O2 2.370(16) . ?
Dy1 O3 2.385(16) . ?
Dy1 O4 2.411(15) . ?
Dy1 O1 2.432(17) . ?
Dy1 Na1 3.910(10) . ?
Na1 F1B 2.30(4) . ?
Na1 F7B 2.35(4) . ?
Na1 F1 2.39(5) . ?
Na1 O3 2.39(2) . ?
Na1 F105 2.392(19) . ?
Na1 F107 2.42(3) . ?
Na1 O1 2.438(18) . ?
Na1 O102 2.441(17) . ?
Na1 F7 2.47(3) . ?
Na1 O103 2.47(2) . ?
Na1 C1B 3.06(4) . ?
Na1 C6 3.118(19) . ?
O1 C2 1.25(3) . ?
O2 C4 1.20(3) . ?
O3 C7 1.26(3) . ?
O4 C9 1.14(3) . ?
O5 C12 1.28(3) . ?
O6 C14 1.33(3) . ?
O7 P1 1.529(16) . ?
O8 P2 1.505(17) . ?
P1 C27 1.78(3) . ?
P1 C21 1.78(2) . ?
P1 C33 1.81(2) . ?
P2 C47 1.78(3) . ?
P2 C53 1.784(18) . ?
P2 C41 1.81(2) . ?
F1 C1 1.35(2) . ?
F2 C1 1.35(2) . ?
F3 C1 1.35(2) . ?
C1 C2 1.54(5) . ?
F1B C1B 1.36(2) . ?
F2B C1B 1.36(2) . ?
F3B C1B 1.35(2) . ?
C1B C2 1.54(5) . ?
C2 C3 1.37(4) . ?
C3 C4 1.39(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.49(4) . ?
C5 F4 1.371(17) . ?
C5 F6 1.371(17) . ?
C5 F5 1.374(18) . ?
C5 F5B 1.377(18) . ?
C5 F4B 1.379(18) . ?
C5 F6B 1.379(18) . ?
F7 C6 1.382(18) . ?
F8 C6 1.390(18) . ?
F9 C6 1.377(18) . ?
F7B C6 1.385(18) . ?
F8B C6 1.387(19) . ?
F9B C6 1.392(18) . ?
C6 C7 1.45(4) . ?
C7 C8 1.44(4) . ?
C8 C9 1.38(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.50(4) . ?
C10 F12 1.31(3) . ?
C10 F11 1.32(3) . ?
C10 F10 1.39(3) . ?
F13 C11 1.33(4) . ?
F14 C11 1.31(3) . ?
F15 C11 1.34(3) . ?
C11 C12 1.50(3) . ?
C12 C13 1.36(3) . ?
C13 C14 1.35(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.52(3) . ?
C15 F18 1.31(4) . ?
C15 F16 1.33(3) . ?
C15 F17 1.33(4) . ?
C21 C22 1.38(4) . ?
C21 C26 1.42(3) . ?
C22 C23 1.37(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.37(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.38(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.35(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.37(3) . ?
C27 C28 1.44(4) . ?
C28 C29 1.32(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.37(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.38(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.42(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C41 C46 1.37(3) . ?
C41 C42 1.38(4) . ?
C42 C43 1.41(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.37(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.40(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.40(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.40(4) . ?
C47 C48 1.41(4) . ?
C48 C49 1.36(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.40(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.39(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.37(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C33 C38 1.381(16) . ?
C33 C34 1.408(16) . ?
C34 C35 1.391(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(17) . ?
C35 C60 1.45(3) . ?
C36 C37 1.381(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.54(3) . ?
C39 C40 1.54(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C55 1.48(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C53 C54 1.390(16) . ?
C53 C58 1.395(16) . ?
C54 C55 1.388(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(17) . ?
C56 C57 1.397(17) . ?
C57 C58 1.394(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.54(3) . ?
C59 C60 1.55(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
Dy2 O108 2.174(19) . ?
Dy2 O107 2.227(18) . ?
Dy2 O106 2.280(19) . ?
Dy2 O105 2.383(17) . ?
Dy2 O104 2.40(2) . ?
Dy2 O101 2.405(16) . ?
Dy2 O103 2.411(17) . ?
Dy2 O102 2.432(16) . ?
O101 C102 1.19(3) . ?
O102 C104 1.24(3) . ?
O103 C107 1.24(3) . ?
O104 C109 1.23(3) . ?
O105 C112 1.19(3) . ?
O106 C114 1.21(3) . ?
O107 P101 1.530(19) . ?
O108 P102 1.566(18) . ?
P101 C121 1.80(4) . ?
P101 C127 1.83(4) . ?
P101 C133 1.90(3) . ?
P102 C153 1.74(3) . ?
P102 C141 1.77(3) . ?
P102 C147 1.776(17) . ?
F101 C101 1.17(4) . ?
F102 C101 1.35(5) . ?
F103 C101 1.25(4) . ?
C101 C102 1.55(4) . ?
C102 C103 1.37(3) . ?
C103 C104 1.37(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.56(4) . ?
C105 F105 1.33(3) . ?
C105 F106 1.33(4) . ?
C105 F104 1.34(4) . ?
F107 C106 1.36(2) . ?
F108 C106 1.36(2) . ?
F109 C106 1.36(2) . ?
C106 C107 1.49(5) . ?
C107 C108 1.32(5) . ?
C108 C109 1.40(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.500(19) . ?
C110 F212 1.36(2) . ?
C110 F110 1.36(2) . ?
C110 F112 1.36(2) . ?
C110 F211 1.36(2) . ?
C110 F111 1.37(2) . ?
C110 F210 1.37(2) . ?
F113 C111 1.38(2) . ?
F114 C111 1.38(2) . ?
F115 C111 1.38(2) . ?
F213 C111 1.38(2) . ?
F214 C111 1.38(2) . ?
F215 C111 1.37(2) . ?
C111 C112 1.503(19) . ?
C112 C113 1.36(4) . ?
C113 C114 1.46(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.513(18) . ?
C115 F116 1.237(16) . ?
C115 F218 1.264(17) . ?
C115 F118 1.270(16) . ?
C115 F216 1.289(17) . ?
C115 F217 1.315(17) . ?
C115 F117 1.338(16) . ?
C121 C122 1.32(6) . ?
C121 C126 1.41(6) . ?
C122 C123 1.42(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.32(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.30(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.43(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.27(5) . ?
C127 C132 1.33(5) . ?
C128 C129 1.47(5) . ?
C128 H128 0.9500 . ?
C129 C130 1.37(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.34(6) . ?
C130 H130 0.9500 . ?
C131 C132 1.43(5) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C141 C146 1.34(4) . ?
C141 C142 1.48(5) . ?
C142 C143 1.41(5) . ?
C142 H142 0.9500 . ?
C143 C144 1.45(7) . ?
C143 H143 0.9500 . ?
C144 C145 1.29(7) . ?
C144 H144 0.9500 . ?
C145 C146 1.40(6) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.3900 . ?
C147 C152 1.3900 . ?
C148 C149 1.3900 . ?
C148 H148 0.9500 . ?
C149 C150 1.3900 . ?
C149 H149 0.9500 . ?
C150 C151 1.3900 . ?
C150 H150 0.9500 . ?
C151 C152 1.3900 . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C133 C134 1.3900 . ?
C133 C138 1.3900 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 C160 1.44(3) . ?
C136 C137 1.3900 . ?
C136 H136 0.9500 . ?
C137 C138 1.3900 . ?
C137 H137 0.9500 . ?
C138 C139 1.54(3) . ?
C139 C140 1.51(3) . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C140 C155 1.48(3) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C153 C154 1.3900 . ?
C153 C158 1.3900 . ?
C154 C155 1.3900 . ?
C154 H154 0.9500 . ?
C155 C156 1.3900 . ?
C156 C157 1.3900 . ?
C156 H156 0.9500 . ?
C157 C158 1.3900 . ?
C157 H157 0.9500 . ?
C158 C159 1.54(3) . ?
C159 C160 1.55(3) . ?
C159 H15A 0.9900 . ?
C159 H15B 0.9900 . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
B1 C301 1.62(4) . ?
B1 C311 1.63(5) . ?
B1 C331 1.63(4) . ?
B1 C321 1.65(5) . ?
C301 C302 1.41(4) . ?
C301 C306 1.41(4) . ?
C302 C303 1.50(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.39(4) . ?
C303 C307 1.44(7) . ?
C304 C305 1.39(7) . ?
C304 H304 0.9500 . ?
C305 C306 1.32(7) . ?
C305 C308 1.49(2) . ?
C306 H306 0.9500 . ?
C307 F301 1.32(4) . ?
C307 F303 1.36(5) . ?
C307 F302 1.41(7) . ?
C308 F305 1.38(2) . ?
C308 F304 1.38(2) . ?
C308 F306 1.38(2) . ?
C311 C312 1.34(4) . ?
C311 C316 1.45(5) . ?
C312 C313 1.43(5) . ?
C312 H312 0.9500 . ?
C313 C317 1.39(5) . ?
C313 C314 1.45(5) . ?
C314 C315 1.36(5) . ?
C314 H314 0.9500 . ?
C315 C316 1.34(5) . ?
C315 C318 1.56(5) . ?
C316 H316 0.9500 . ?
C317 F312 1.28(4) . ?
C317 F313 1.30(5) . ?
C317 F311 1.33(5) . ?
C318 F314 1.17(5) . ?
C318 F316 1.35(5) . ?
C318 F315 1.36(5) . ?
C321 C322 1.39(4) . ?
C321 C326 1.41(5) . ?
C322 C323 1.43(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.36(5) . ?
C323 C327 1.44(6) . ?
C324 C325 1.43(4) . ?
C324 C425 1.43(4) . ?
C324 H324 0.9500 . ?
C325 C326 1.43(4) . ?
C325 C328 1.51(2) . ?
C425 C326 1.43(4) . ?
C425 C428 1.51(2) . ?
C326 H326 0.9500 . ?
C327 F322 1.31(6) . ?
C327 F321 1.35(4) . ?
C327 F323 1.39(5) . ?
C328 F325 1.29(2) . ?
C328 F326 1.29(2) . ?
C328 F324 1.29(2) . ?
C428 F425 1.30(2) . ?
C428 F424 1.30(2) . ?
C428 F426 1.30(2) . ?
C331 C336 1.37(4) . ?
C331 C332 1.41(4) . ?
C332 C333 1.37(4) . ?
C332 H332 0.9500 . ?
C333 C334 1.42(4) . ?
C333 C337 1.50(4) . ?
C334 C335 1.36(4) . ?
C334 H334 0.9500 . ?
C335 C336 1.37(3) . ?
C335 C338 1.59(5) . ?
C336 H336 0.9500 . ?
C337 F332 1.28(3) . ?
C337 F331 1.33(3) . ?
C337 F333 1.34(3) . ?
C338 F336 1.25(4) . ?
C338 F335 1.25(4) . ?
C338 F334 1.39(5) . ?

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
O8 Dy1 O7 92.8(6) . . ?
O8 Dy1 O6 91.7(6) . . ?
O7 Dy1 O6 144.0(5) . . ?
O8 Dy1 O5 82.3(6) . . ?
O7 Dy1 O5 146.0(5) . . ?
O6 Dy1 O5 70.0(5) . . ?
O8 Dy1 O2 74.2(6) . . ?
O7 Dy1 O2 75.8(6) . . ?
O6 Dy1 O2 71.2(6) . . ?
O5 Dy1 O2 133.5(6) . . ?
O8 Dy1 O3 143.6(6) . . ?
O7 Dy1 O3 92.5(6) . . ?
O6 Dy1 O3 104.6(6) . . ?
O5 Dy1 O3 73.4(5) . . ?
O2 Dy1 O3 141.8(6) . . ?
O8 Dy1 O4 74.8(5) . . ?
O7 Dy1 O4 76.2(5) . . ?
O6 Dy1 O4 139.1(5) . . ?
O5 Dy1 O4 70.0(5) . . ?
O2 Dy1 O4 136.6(6) . . ?
O3 Dy1 O4 71.6(6) . . ?
O8 Dy1 O1 145.6(5) . . ?
O7 Dy1 O1 84.7(6) . . ?
O6 Dy1 O1 71.9(6) . . ?
O5 Dy1 O1 117.6(6) . . ?
O2 Dy1 O1 71.9(5) . . ?
O3 Dy1 O1 70.9(5) . . ?
O4 Dy1 O1 136.7(5) . . ?
O8 Dy1 Na1 172.8(4) . . ?
O7 Dy1 Na1 94.3(4) . . ?
O6 Dy1 Na1 83.1(4) . . ?
O5 Dy1 Na1 91.2(5) . . ?
O2 Dy1 Na1 108.6(5) . . ?
O3 Dy1 Na1 35.1(4) . . ?
O4 Dy1 Na1 106.0(4) . . ?
O1 Dy1 Na1 36.7(4) . . ?
F1B Na1 F7B 144.5(14) . . ?
F1B Na1 O3 133.9(11) . . ?
F7B Na1 O3 71.0(8) . . ?
F1 Na1 O3 135.1(12) . . ?
F1B Na1 F105 100.1(13) . . ?
F7B Na1 F105 105.7(12) . . ?
F1 Na1 F105 79.2(14) . . ?
O3 Na1 F105 89.2(7) . . ?
F1B Na1 F107 75.1(13) . . ?
F7B Na1 F107 89.5(12) . . ?
F1 Na1 F107 95.0(14) . . ?
O3 Na1 F107 78.9(8) . . ?
F105 Na1 F107 156.6(8) . . ?
F1B Na1 O1 68.8(10) . . ?
F7B Na1 O1 141.7(9) . . ?
F1 Na1 O1 64.4(11) . . ?
O3 Na1 O1 70.7(6) . . ?
F105 Na1 O1 74.4(6) . . ?
F107 Na1 O1 82.6(7) . . ?
F1B Na1 O102 88.2(11) . . ?
F7B Na1 O102 80.3(9) . . ?
F1 Na1 O102 78.4(12) . . ?
O3 Na1 O102 135.7(7) . . ?
F105 Na1 O102 66.6(6) . . ?
F107 Na1 O102 134.9(8) . . ?
O1 Na1 O102 130.1(7) . . ?
F1 Na1 F7 154.7(12) . . ?
O3 Na1 F7 68.2(7) . . ?
F105 Na1 F7 93.3(8) . . ?
F107 Na1 F7 100.7(9) . . ?
O1 Na1 F7 137.2(8) . . ?
O102 Na1 F7 76.5(7) . . ?
F1B Na1 O103 74.3(11) . . ?
F7B Na1 O103 70.2(11) . . ?
F1 Na1 O103 88.4(13) . . ?
O3 Na1 O103 126.3(8) . . ?
F105 Na1 O103 136.4(7) . . ?
F107 Na1 O103 65.2(7) . . ?
O1 Na1 O103 136.0(8) . . ?
O102 Na1 O103 70.0(6) . . ?
F7 Na1 O103 80.3(9) . . ?
F1B Na1 C1B 24.5(8) . . ?
F7B Na1 C1B 168.9(12) . . ?
O3 Na1 C1B 117.8(9) . . ?
F105 Na1 C1B 81.9(9) . . ?
F107 Na1 C1B 85.9(10) . . ?
O1 Na1 C1B 47.5(9) . . ?
O102 Na1 C1B 95.8(9) . . ?
O103 Na1 C1B 98.8(10) . . ?
F1B Na1 C6 156.1(12) . . ?
F7B Na1 C6 24.6(7) . . ?
F1 Na1 C6 176.9(14) . . ?
O3 Na1 C6 46.6(7) . . ?
F105 Na1 C6 103.8(7) . . ?
F107 Na1 C6 82.6(8) . . ?
O1 Na1 C6 117.2(8) . . ?
O102 Na1 C6 101.8(7) . . ?
F7 Na1 C6 25.4(5) . . ?
O103 Na1 C6 88.7(8) . . ?
C1B Na1 C6 162.3(10) . . ?
C2 O1 Dy1 129.4(17) . . ?
C2 O1 Na1 120.3(19) . . ?
Dy1 O1 Na1 106.8(6) . . ?
C4 O2 Dy1 135.1(18) . . ?
C7 O3 Dy1 129.9(17) . . ?
C7 O3 Na1 119.3(17) . . ?
Dy1 O3 Na1 109.9(7) . . ?
C9 O4 Dy1 134.2(19) . . ?
C12 O5 Dy1 138.4(14) . . ?
C14 O6 Dy1 136.5(15) . . ?
P1 O7 Dy1 154.9(10) . . ?
P2 O8 Dy1 168.3(10) . . ?
O7 P1 C27 109.4(10) . . ?
O7 P1 C21 109.2(11) . . ?
C27 P1 C21 106.0(10) . . ?
O7 P1 C33 113.8(9) . . ?
C27 P1 C33 105.9(11) . . ?
C21 P1 C33 112.2(10) . . ?
O8 P2 C47 108.6(11) . . ?
O8 P2 C53 112.6(9) . . ?
C47 P2 C53 113.7(11) . . ?
O8 P2 C41 112.0(11) . . ?
C47 P2 C41 105.7(11) . . ?
C53 P2 C41 104.1(10) . . ?
C1 F1 Na1 121(3) . . ?
F3 C1 F2 105(2) . . ?
F3 C1 F1 105(2) . . ?
F2 C1 F1 105(2) . . ?
F3 C1 C2 115(3) . . ?
F2 C1 C2 119(4) . . ?
F1 C1 C2 106(3) . . ?
C1B F1B Na1 111(2) . . ?
F3B C1B F1B 105(2) . . ?
F3B C1B F2B 105(2) . . ?
F1B C1B F2B 105(2) . . ?
F3B C1B C2 112(3) . . ?
F1B C1B C2 119(3) . . ?
F2B C1B C2 110(3) . . ?
F3B C1B Na1 147.7(18) . . ?
F1B C1B Na1 44.5(18) . . ?
F2B C1B Na1 95.3(15) . . ?
C2 C1B Na1 83.1(18) . . ?
O1 C2 C3 130(3) . . ?
O1 C2 C1 113(3) . . ?
C3 C2 C1 112(3) . . ?
O1 C2 C1B 109(3) . . ?
C3 C2 C1B 121(3) . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
O2 C4 C3 128(2) . . ?
O2 C4 C5 118(2) . . ?
C3 C4 C5 114(2) . . ?
F4 C5 F6 102.9(16) . . ?
F4 C5 F5 102.7(16) . . ?
F6 C5 F5 102.6(16) . . ?
F5B C5 F4B 102.0(16) . . ?
F5B C5 F6B 101.9(16) . . ?
F4B C5 F6B 101.8(16) . . ?
F4 C5 C4 121(2) . . ?
F6 C5 C4 113(2) . . ?
F5 C5 C4 113(2) . . ?
F5B C5 C4 118(2) . . ?
F4B C5 C4 121(3) . . ?
F6B C5 C4 110(2) . . ?
C6 F7 Na1 104.7(14) . . ?
C6 F7B Na1 111(3) . . ?
F9 C6 F7 100.8(17) . . ?
F7B C6 F8B 99.9(17) . . ?
F9 C6 F8 100.1(17) . . ?
F7 C6 F8 99.7(16) . . ?
F7B C6 F9B 99.4(17) . . ?
F8B C6 F9B 99.2(17) . . ?
F9 C6 C7 123(2) . . ?
F7 C6 C7 118(2) . . ?
F7B C6 C7 124(3) . . ?
F8B C6 C7 125(3) . . ?
F8 C6 C7 112(2) . . ?
F9B C6 C7 104(3) . . ?
F9 C6 Na1 150.6(16) . . ?
F7 C6 Na1 49.9(11) . . ?
F7B C6 Na1 45(2) . . ?
F8B C6 Na1 126.0(19) . . ?
F8 C6 Na1 85.2(10) . . ?
F9B C6 Na1 122.1(17) . . ?
C7 C6 Na1 79.9(13) . . ?
O3 C7 C8 129(2) . . ?
O3 C7 C6 114(2) . . ?
C8 C7 C6 117(2) . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
O4 C9 C8 130(3) . . ?
O4 C9 C10 121(3) . . ?
C8 C9 C10 110(2) . . ?
F12 C10 F11 109(2) . . ?
F12 C10 F10 105(2) . . ?
F11 C10 F10 104(2) . . ?
F12 C10 C9 112(2) . . ?
F11 C10 C9 118(2) . . ?
F10 C10 C9 108(2) . . ?
F14 C11 F13 108(3) . . ?
F14 C11 F15 109(3) . . ?
F13 C11 F15 104(2) . . ?
F14 C11 C12 115(2) . . ?
F13 C11 C12 109(3) . . ?
F15 C11 C12 111(2) . . ?
O5 C12 C13 127.6(19) . . ?
O5 C12 C11 112(2) . . ?
C13 C12 C11 120(2) . . ?
C14 C13 C12 118(2) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
O6 C14 C13 129(2) . . ?
O6 C14 C15 109(2) . . ?
C13 C14 C15 121(2) . . ?
F18 C15 F16 108(2) . . ?
F18 C15 F17 104(3) . . ?
F16 C15 F17 104(3) . . ?
F18 C15 C14 117(3) . . ?
F16 C15 C14 112(3) . . ?
F17 C15 C14 112(2) . . ?
C22 C21 C26 118(2) . . ?
C22 C21 P1 119.8(19) . . ?
C26 C21 P1 122(2) . . ?
C23 C22 C21 121(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 122(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 119(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C21 121(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C27 C28 115(3) . . ?
C32 C27 P1 127(2) . . ?
C28 C27 P1 118(2) . . ?
C29 C28 C27 123(3) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C28 C29 C30 121(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 119(2) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 119(3) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C31 122(3) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C46 C41 C42 121(2) . . ?
C46 C41 P2 122(2) . . ?
C42 C41 P2 116.9(19) . . ?
C41 C42 C43 117(3) . . ?
C41 C42 H42 121.4 . . ?
C43 C42 H42 121.4 . . ?
C44 C43 C42 122(3) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C43 C44 C45 119(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 118(3) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C41 C46 C45 122(3) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C52 C47 C48 119(3) . . ?
C52 C47 P2 119(2) . . ?
C48 C47 P2 122(2) . . ?
C49 C48 C47 120(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 121(3) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 119(3) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C50 120(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C47 120(3) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
C38 C33 C34 119.2(17) . . ?
C38 C33 P1 127.1(14) . . ?
C34 C33 P1 113.6(14) . . ?
C35 C34 C33 121.2(17) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 117.2(16) . . ?
C34 C35 C60 121.9(19) . . ?
C36 C35 C60 118.3(19) . . ?
C37 C36 C35 120.5(18) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 121.1(17) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 119.0(16) . . ?
C37 C38 C39 114.4(17) . . ?
C33 C38 C39 122.7(18) . . ?
C38 C39 C40 112.2(18) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C55 C40 C39 120(2) . . ?
C55 C40 H40A 107.4 . . ?
C39 C40 H40A 107.4 . . ?
C55 C40 H40B 107.4 . . ?
C39 C40 H40B 107.4 . . ?
H40A C40 H40B 107.0 . . ?
C54 C53 C58 117.7(16) . . ?
C54 C53 P2 111.9(13) . . ?
C58 C53 P2 130.4(13) . . ?
C55 C54 C53 123.1(17) . . ?
C55 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C56 C55 C54 117.9(17) . . ?
C56 C55 C40 118.3(19) . . ?
C54 C55 C40 120.7(19) . . ?
C55 C56 C57 119.1(18) . . ?
C58 C57 C56 121.7(18) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C53 117.6(16) . . ?
C57 C58 C59 116.4(18) . . ?
C53 C58 C59 123.4(18) . . ?
C58 C59 C60 109.9(19) . . ?
C58 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C35 C60 C59 118(2) . . ?
C35 C60 H60A 107.7 . . ?
C59 C60 H60A 107.7 . . ?
C35 C60 H60B 107.7 . . ?
C59 C60 H60B 107.7 . . ?
H60A C60 H60B 107.1 . . ?
O108 Dy2 O107 97.0(7) . . ?
O108 Dy2 O106 142.9(7) . . ?
O107 Dy2 O106 90.5(7) . . ?
O108 Dy2 O105 146.5(6) . . ?
O107 Dy2 O105 82.9(7) . . ?
O106 Dy2 O105 70.4(6) . . ?
O108 Dy2 O104 74.5(7) . . ?
O107 Dy2 O104 74.6(7) . . ?
O106 Dy2 O104 142.0(7) . . ?
O105 Dy2 O104 73.2(7) . . ?
O108 Dy2 O101 76.8(6) . . ?
O107 Dy2 O101 74.4(6) . . ?
O106 Dy2 O101 70.4(7) . . ?
O105 Dy2 O101 134.1(6) . . ?
O104 Dy2 O101 134.2(6) . . ?
O108 Dy2 O103 90.5(7) . . ?
O107 Dy2 O103 142.3(6) . . ?
O106 Dy2 O103 105.4(7) . . ?
O105 Dy2 O103 71.2(7) . . ?
O104 Dy2 O103 72.0(7) . . ?
O101 Dy2 O103 143.0(6) . . ?
O108 Dy2 O102 81.5(6) . . ?
O107 Dy2 O102 146.6(6) . . ?
O106 Dy2 O102 72.7(6) . . ?
O105 Dy2 O102 116.4(6) . . ?
O104 Dy2 O102 135.3(7) . . ?
O101 Dy2 O102 72.8(5) . . ?
O103 Dy2 O102 71.1(6) . . ?
O108 Dy2 Na1 91.2(5) . . ?
O107 Dy2 Na1 171.7(5) . . ?
O106 Dy2 Na1 83.3(5) . . ?
O105 Dy2 Na1 89.8(6) . . ?
O104 Dy2 Na1 107.1(6) . . ?
O101 Dy2 Na1 108.4(4) . . ?
O103 Dy2 Na1 36.3(5) . . ?
O102 Dy2 Na1 35.7(4) . . ?
C102 O101 Dy2 134.8(18) . . ?
C104 O102 Dy2 130.3(16) . . ?
C104 O102 Na1 119.9(16) . . ?
Dy2 O102 Na1 108.7(6) . . ?
C107 O103 Dy2 131(2) . . ?
C107 O103 Na1 121(2) . . ?
Dy2 O103 Na1 108.4(7) . . ?
C109 O104 Dy2 133(2) . . ?
C112 O105 Dy2 135.7(18) . . ?
C114 O106 Dy2 140.1(17) . . ?
P101 O107 Dy2 173.4(13) . . ?
P102 O108 Dy2 164.5(13) . . ?
O107 P101 C121 110.2(18) . . ?
O107 P101 C127 108.5(16) . . ?
C121 P101 C127 106(2) . . ?
O107 P101 C133 113.8(14) . . ?
C121 P101 C133 114.4(19) . . ?
C127 P101 C133 104(2) . . ?
O108 P102 C153 113.8(15) . . ?
O108 P102 C141 110.0(13) . . ?
C153 P102 C141 105.1(17) . . ?
O108 P102 C147 111.2(11) . . ?
C153 P102 C147 110.8(15) . . ?
C141 P102 C147 105.5(16) . . ?
F101 C101 F103 115(4) . . ?
F101 C101 F102 101(4) . . ?
F103 C101 F102 101(3) . . ?
F101 C101 C102 116(3) . . ?
F103 C101 C102 117(3) . . ?
F102 C101 C102 104(3) . . ?
O101 C102 C103 126(2) . . ?
O101 C102 C101 116(3) . . ?
C103 C102 C101 117(3) . . ?
C104 C103 C102 125(2) . . ?
C104 C103 H103 117.5 . . ?
C102 C103 H103 117.5 . . ?
O102 C104 C103 129(2) . . ?
O102 C104 C105 112(3) . . ?
C103 C104 C105 118(2) . . ?
F105 C105 F106 106(3) . . ?
F105 C105 F104 111(3) . . ?
F106 C105 F104 105(2) . . ?
F105 C105 C104 111(2) . . ?
F106 C105 C104 114(3) . . ?
F104 C105 C104 108(3) . . ?
C105 F105 Na1 113(2) . . ?
C106 F107 Na1 120(2) . . ?
F107 C106 F108 102.0(19) . . ?
F107 C106 F109 102.1(19) . . ?
F108 C106 F109 101.6(19) . . ?
F107 C106 C107 115(2) . . ?
F108 C106 C107 122(3) . . ?
F109 C106 C107 111(3) . . ?
O103 C107 C108 130(3) . . ?
O103 C107 C106 117(3) . . ?
C108 C107 C106 112(3) . . ?
C107 C108 C109 123(3) . . ?
C107 C108 H108 118.6 . . ?
C109 C108 H108 118.6 . . ?
O104 C109 C108 127(3) . . ?
O104 C109 C110 117(2) . . ?
C108 C109 C110 116.0(19) . . ?
F110 C110 F112 104.3(16) . . ?
F212 C110 F211 104.5(16) . . ?
F110 C110 F111 103.8(16) . . ?
F112 C110 F111 103.9(16) . . ?
F212 C110 F210 103.9(16) . . ?
F211 C110 F210 103.6(16) . . ?
F212 C110 C109 114.9(14) . . ?
F110 C110 C109 114.8(14) . . ?
F112 C110 C109 114.6(14) . . ?
F211 C110 C109 114.6(14) . . ?
F111 C110 C109 114.1(14) . . ?
F210 C110 C109 114.0(14) . . ?
F215 C111 F214 106.0(16) . . ?
F215 C111 F213 105.8(16) . . ?
F214 C111 F213 105.6(16) . . ?
F113 C111 F114 105.7(16) . . ?
F113 C111 F115 105.4(16) . . ?
F114 C111 F115 105.5(16) . . ?
F215 C111 C112 117(3) . . ?
F214 C111 C112 115(3) . . ?
F213 C111 C112 107(3) . . ?
F113 C111 C112 112(3) . . ?
F114 C111 C112 115(3) . . ?
F115 C111 C112 113(3) . . ?
O105 C112 C113 128(3) . . ?
O105 C112 C111 112(2) . . ?
C113 C112 C111 119(3) . . ?
C112 C113 C114 120(3) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
O106 C114 C113 122(2) . . ?
O106 C114 C115 120.0(19) . . ?
C113 C114 C115 115.8(19) . . ?
F116 C115 F118 115.8(17) . . ?
F218 C115 F216 113.1(18) . . ?
F218 C115 F217 110.8(18) . . ?
F216 C115 F217 108.7(18) . . ?
F116 C115 F117 108.1(16) . . ?
F118 C115 F117 105.2(16) . . ?
F116 C115 C114 110.8(14) . . ?
F218 C115 C114 110.2(15) . . ?
F118 C115 C114 109.8(14) . . ?
F216 C115 C114 108.5(15) . . ?
F217 C115 C114 105.3(14) . . ?
F117 C115 C114 106.5(13) . . ?
C122 C121 C126 121(4) . . ?
C122 C121 P101 119(4) . . ?
C126 C121 P101 119(4) . . ?
C121 C122 C123 120(5) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 117(5) . . ?
C124 C123 H123 121.7 . . ?
C122 C123 H123 121.7 . . ?
C125 C124 C123 127(5) . . ?
C125 C124 H124 116.6 . . ?
C123 C124 H124 116.6 . . ?
C124 C125 C126 117(5) . . ?
C124 C125 H125 121.3 . . ?
C126 C125 H125 121.3 . . ?
C121 C126 C125 118(5) . . ?
C121 C126 H126 121.2 . . ?
C125 C126 H126 121.2 . . ?
C128 C127 C132 119(4) . . ?
C128 C127 P101 121(3) . . ?
C132 C127 P101 120(3) . . ?
C127 C128 C129 123(4) . . ?
C127 C128 H128 118.7 . . ?
C129 C128 H128 118.7 . . ?
C130 C129 C128 118(4) . . ?
C130 C129 H129 121.1 . . ?
C128 C129 H129 121.1 . . ?
C131 C130 C129 118(4) . . ?
C131 C130 H130 120.8 . . ?
C129 C130 H130 120.8 . . ?
C130 C131 C132 119(4) . . ?
C130 C131 H131 120.4 . . ?
C132 C131 H131 120.4 . . ?
C127 C132 C131 122(4) . . ?
C127 C132 H132 119.0 . . ?
C131 C132 H132 119.0 . . ?
C146 C141 C142 120(3) . . ?
C146 C141 P102 123(3) . . ?
C142 C141 P102 117(2) . . ?
C143 C142 C141 118(4) . . ?
C143 C142 H142 121.1 . . ?
C141 C142 H142 121.1 . . ?
C142 C143 C144 117(5) . . ?
C142 C143 H143 121.7 . . ?
C144 C143 H143 121.7 . . ?
C145 C144 C143 124(5) . . ?
C145 C144 H144 118.2 . . ?
C143 C144 H144 118.2 . . ?
C144 C145 C146 121(5) . . ?
C144 C145 H145 119.7 . . ?
C146 C145 H145 119.7 . . ?
C141 C146 C145 122(4) . . ?
C141 C146 H146 119.2 . . ?
C145 C146 H146 119.2 . . ?
C148 C147 C152 120.0 . . ?
C148 C147 P102 118.5(14) . . ?
C152 C147 P102 121.5(14) . . ?
C149 C148 C147 120.0 . . ?
C149 C148 H148 120.0 . . ?
C147 C148 H148 120.0 . . ?
C148 C149 C150 120.0 . . ?
C148 C149 H149 120.0 . . ?
C150 C149 H149 120.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 H150 120.0 . . ?
C149 C150 H150 120.0 . . ?
C152 C151 C150 120.0 . . ?
C152 C151 H151 120.0 . . ?
C150 C151 H151 120.0 . . ?
C151 C152 C147 120.0 . . ?
C151 C152 H152 120.0 . . ?
C147 C152 H152 120.0 . . ?
C134 C133 C138 120.0 . . ?
C134 C133 P101 109.1(18) . . ?
C138 C133 P101 129.3(19) . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 C160 120(2) . . ?
C136 C135 C160 114(2) . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H136 120.0 . . ?
C135 C136 H136 120.0 . . ?
C138 C137 C136 120.0 . . ?
C138 C137 H137 120.0 . . ?
C136 C137 H137 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 C139 109(2) . . ?
C133 C138 C139 119(2) . . ?
C140 C139 C138 117(3) . . ?
C140 C139 H13A 108.1 . . ?
C138 C139 H13A 108.1 . . ?
C140 C139 H13B 108.1 . . ?
C138 C139 H13B 108.1 . . ?
H13A C139 H13B 107.3 . . ?
C155 C140 C139 130(3) . . ?
C155 C140 H14A 104.8 . . ?
C139 C140 H14A 104.8 . . ?
C155 C140 H14B 104.8 . . ?
C139 C140 H14B 104.8 . . ?
H14A C140 H14B 105.8 . . ?
C154 C153 C158 120.0 . . ?
C154 C153 P102 108.0(19) . . ?
C158 C153 P102 126.8(19) . . ?
C153 C154 C155 120.0 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 H154 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 C140 111(2) . . ?
C154 C155 C140 114(2) . . ?
C155 C156 C157 120.0 . . ?
C155 C156 H156 120.0 . . ?
C157 C156 H156 120.0 . . ?
C156 C157 C158 120.0 . . ?
C156 C157 H157 120.0 . . ?
C158 C157 H157 120.0 . . ?
C157 C158 C153 120.0 . . ?
C157 C158 C159 115(2) . . ?
C153 C158 C159 120(2) . . ?
C158 C159 C160 111(3) . . ?
C158 C159 H15A 109.4 . . ?
C160 C159 H15A 109.4 . . ?
C158 C159 H15B 109.4 . . ?
C160 C159 H15B 109.4 . . ?
H15A C159 H15B 108.0 . . ?
C135 C160 C159 121(3) . . ?
C135 C160 H16A 107.1 . . ?
C159 C160 H16A 107.1 . . ?
C135 C160 H16B 107.1 . . ?
C159 C160 H16B 107.1 . . ?
H16A C160 H16B 106.8 . . ?
C301 B1 C311 117(3) . . ?
C301 B1 C331 104(2) . . ?
C311 B1 C331 113(2) . . ?
C301 B1 C321 109(2) . . ?
C311 B1 C321 103(3) . . ?
C331 B1 C321 112(3) . . ?
C302 C301 C306 113(3) . . ?
C302 C301 B1 119(2) . . ?
C306 C301 B1 128(3) . . ?
C301 C302 C303 120(3) . . ?
C301 C302 H302 120.0 . . ?
C303 C302 H302 120.0 . . ?
C304 C303 C307 117(4) . . ?
C304 C303 C302 126(4) . . ?
C307 C303 C302 117(3) . . ?
C303 C304 C305 106(4) . . ?
C303 C304 H304 126.9 . . ?
C305 C304 H304 126.9 . . ?
C306 C305 C304 134(4) . . ?
C306 C305 C308 119(5) . . ?
C304 C305 C308 106(4) . . ?
C305 C306 C301 121(4) . . ?
C305 C306 H306 119.6 . . ?
C301 C306 H306 119.6 . . ?
F301 C307 F303 108(4) . . ?
F301 C307 F302 103(5) . . ?
F303 C307 F302 102(5) . . ?
F301 C307 C303 115(5) . . ?
F303 C307 C303 115(5) . . ?
F302 C307 C303 112(4) . . ?
F305 C308 F304 102(2) . . ?
F305 C308 F306 101(2) . . ?
F304 C308 F306 102(2) . . ?
F305 C308 C305 115(4) . . ?
F304 C308 C305 116(4) . . ?
F306 C308 C305 119(3) . . ?
C312 C311 C316 119(3) . . ?
C312 C311 B1 121(3) . . ?
C316 C311 B1 120(3) . . ?
C311 C312 C313 126(4) . . ?
C311 C312 H312 117.1 . . ?
C313 C312 H312 117.1 . . ?
C317 C313 C312 124(4) . . ?
C317 C313 C314 124(4) . . ?
C312 C313 C314 112(3) . . ?
C315 C314 C313 121(4) . . ?
C315 C314 H314 119.5 . . ?
C313 C314 H314 119.5 . . ?
C316 C315 C314 125(4) . . ?
C316 C315 C318 111(4) . . ?
C314 C315 C318 124(4) . . ?
C315 C316 C311 117(3) . . ?
C315 C316 H316 121.7 . . ?
C311 C316 H316 121.7 . . ?
F312 C317 F313 111(4) . . ?
F312 C317 F311 104(4) . . ?
F313 C317 F311 101(4) . . ?
F312 C317 C313 114(4) . . ?
F313 C317 C313 109(4) . . ?
F311 C317 C313 117(4) . . ?
F314 C318 F316 110(5) . . ?
F314 C318 F315 112(4) . . ?
F316 C318 F315 97(4) . . ?
F314 C318 C315 121(4) . . ?
F316 C318 C315 105(4) . . ?
F315 C318 C315 109(4) . . ?
C322 C321 C326 113(3) . . ?
C322 C321 B1 124(3) . . ?
C326 C321 B1 123(3) . . ?
C321 C322 C323 121(3) . . ?
C321 C322 H322 119.7 . . ?
C323 C322 H322 119.7 . . ?
C324 C323 C322 122(4) . . ?
C324 C323 C327 122(4) . . ?
C322 C323 C327 116(3) . . ?
C323 C324 C325 118(3) . . ?
C323 C324 C425 123(3) . . ?
C323 C324 H324 120.9 . . ?
C325 C324 H324 120.8 . . ?
C324 C325 C326 111(4) . . ?
C324 C325 C328 119(5) . . ?
C326 C325 C328 118(5) . . ?
C324 C425 C326 111(4) . . ?
C324 C425 C428 119(3) . . ?
C326 C425 C428 130(4) . . ?
C321 C326 C325 127(4) . . ?
C321 C326 C425 130(4) . . ?
C321 C326 H326 116.5 . . ?
C325 C326 H326 116.5 . . ?
F322 C327 F321 104(5) . . ?
F322 C327 F323 105(3) . . ?
F321 C327 F323 99(4) . . ?
F322 C327 C323 120(5) . . ?
F321 C327 C323 116(3) . . ?
F323 C327 C323 111(5) . . ?
F325 C328 F326 110(2) . . ?
F325 C328 F324 111(2) . . ?
F326 C328 F324 111(2) . . ?
F325 C328 C325 109(5) . . ?
F326 C328 C325 114(7) . . ?
F324 C328 C325 102(4) . . ?
F425 C428 F424 109(2) . . ?
F425 C428 F426 109(2) . . ?
F424 C428 F426 109(2) . . ?
F425 C428 C425 108(5) . . ?
F424 C428 C425 108(10) . . ?
F426 C428 C425 114(10) . . ?
C336 C331 C332 114(3) . . ?
C336 C331 B1 125(2) . . ?
C332 C331 B1 121(3) . . ?
C333 C332 C331 123(3) . . ?
C333 C332 H332 118.4 . . ?
C331 C332 H332 118.4 . . ?
C332 C333 C334 120(3) . . ?
C332 C333 C337 120(3) . . ?
C334 C333 C337 119(3) . . ?
C335 C334 C333 116(3) . . ?
C335 C334 H334 122.0 . . ?
C333 C334 H334 122.0 . . ?
C334 C335 C336 123(3) . . ?
C334 C335 C338 122(3) . . ?
C336 C335 C338 115(3) . . ?
C335 C336 C331 123(3) . . ?
C335 C336 H336 118.4 . . ?
C331 C336 H336 118.4 . . ?
F332 C337 F331 108(3) . . ?
F332 C337 F333 109(2) . . ?
F331 C337 F333 107(2) . . ?
F332 C337 C333 113(2) . . ?
F331 C337 C333 108(2) . . ?
F333 C337 C333 112(3) . . ?
F336 C338 F335 112(4) . . ?
F336 C338 F334 105(3) . . ?
F335 C338 F334 109(3) . . ?
F336 C338 C335 113(3) . . ?
F335 C338 C335 112(3) . . ?
F334 C338 C335 105(3) . . ?

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 O7 P1 C27 -46(3) . . . . ?
Dy1 O7 P1 C21 -161(2) . . . . ?
Dy1 O7 P1 C33 73(2) . . . . ?
Dy1 O8 P2 C47 -169(5) . . . . ?
Dy1 O8 P2 C53 64(5) . . . . ?
Dy1 O8 P2 C41 -53(5) . . . . ?
Na1 F1 C1 F3 159(3) . . . . ?
Na1 F1 C1 F2 -90(4) . . . . ?
Na1 F1 C1 C2 37(3) . . . . ?
Na1 F1B C1B F3B 167(2) . . . . ?
Na1 F1B C1B F2B -82(3) . . . . ?
Na1 F1B C1B C2 41(3) . . . . ?
Dy1 O1 C2 C3 -19(5) . . . . ?
Na1 O1 C2 C3 -175(3) . . . . ?
Dy1 O1 C2 C1 -173(2) . . . . ?
Na1 O1 C2 C1 31(4) . . . . ?
Dy1 O1 C2 C1B 158.1(19) . . . . ?
Na1 O1 C2 C1B 2(3) . . . . ?
F3 C1 C2 O1 -158(3) . . . . ?
F2 C1 C2 O1 75(4) . . . . ?
F1 C1 C2 O1 -43(3) . . . . ?
F3 C1 C2 C3 43(4) . . . . ?
F2 C1 C2 C3 -83(3) . . . . ?
F1 C1 C2 C3 159(3) . . . . ?
F3B C1B C2 O1 -152(2) . . . . ?
F1B C1B C2 O1 -29(3) . . . . ?
F2B C1B C2 O1 91(3) . . . . ?
Na1 C1B C2 O1 -2(2) . . . . ?
F3B C1B C2 C3 25(4) . . . . ?
F1B C1B C2 C3 148(3) . . . . ?
F2B C1B C2 C3 -91(3) . . . . ?
Na1 C1B C2 C3 176(3) . . . . ?
O1 C2 C3 C4 3(6) . . . . ?
C1 C2 C3 C4 157(3) . . . . ?
C1B C2 C3 C4 -174(3) . . . . ?
Dy1 O2 C4 C3 15(4) . . . . ?
Dy1 O2 C4 C5 -165.5(14) . . . . ?
C2 C3 C4 O2 0(5) . . . . ?
C2 C3 C4 C5 -179(3) . . . . ?
O2 C4 C5 F4 -170(2) . . . . ?
C3 C4 C5 F4 9(3) . . . . ?
O2 C4 C5 F6 68(3) . . . . ?
C3 C4 C5 F6 -113(3) . . . . ?
O2 C4 C5 F5 -48(3) . . . . ?
C3 C4 C5 F5 131(3) . . . . ?
O2 C4 C5 F5B -11(4) . . . . ?
C3 C4 C5 F5B 168(3) . . . . ?
O2 C4 C5 F4B -137(3) . . . . ?
C3 C4 C5 F4B 42(4) . . . . ?
O2 C4 C5 F6B 105(3) . . . . ?
C3 C4 C5 F6B -76(3) . . . . ?
Na1 F7 C6 F9 -177.5(16) . . . . ?
Na1 F7 C6 F8 -75(2) . . . . ?
Na1 F7 C6 C7 46(2) . . . . ?
Na1 F7B C6 F8B -132(3) . . . . ?
Na1 F7B C6 F9B 127(3) . . . . ?
Na1 F7B C6 C7 12(3) . . . . ?
Dy1 O3 C7 C8 20(4) . . . . ?
Na1 O3 C7 C8 -172(2) . . . . ?
Dy1 O3 C7 C6 -160.7(14) . . . . ?
Na1 O3 C7 C6 7(3) . . . . ?
F9 C6 C7 O3 -165.3(18) . . . . ?
F7 C6 C7 O3 -39(3) . . . . ?
F7B C6 C7 O3 -14(4) . . . . ?
F8B C6 C7 O3 122(3) . . . . ?
F8 C6 C7 O3 76(2) . . . . ?
F9B C6 C7 O3 -126(3) . . . . ?
Na1 C6 C7 O3 -5.0(19) . . . . ?
F9 C6 C7 C8 14(3) . . . . ?
F7 C6 C7 C8 141(2) . . . . ?
F7B C6 C7 C8 166(3) . . . . ?
F8B C6 C7 C8 -59(3) . . . . ?
F8 C6 C7 C8 -105(2) . . . . ?
F9B C6 C7 C8 54(3) . . . . ?
Na1 C6 C7 C8 174(2) . . . . ?
O3 C7 C8 C9 -4(4) . . . . ?
C6 C7 C8 C9 177(2) . . . . ?
Dy1 O4 C9 C8 -26(4) . . . . ?
Dy1 O4 C9 C10 159.5(17) . . . . ?
C7 C8 C9 O4 7(5) . . . . ?
C7 C8 C9 C10 -178(2) . . . . ?
O4 C9 C10 F12 17(4) . . . . ?
C8 C9 C10 F12 -159(2) . . . . ?
O4 C9 C10 F11 144(3) . . . . ?
C8 C9 C10 F11 -31(3) . . . . ?
O4 C9 C10 F10 -99(3) . . . . ?
C8 C9 C10 F10 85(3) . . . . ?
Dy1 O5 C12 C13 4(4) . . . . ?
Dy1 O5 C12 C11 -174(2) . . . . ?
F14 C11 C12 O5 59(4) . . . . ?
F13 C11 C12 O5 -63(3) . . . . ?
F15 C11 C12 O5 -177(2) . . . . ?
F14 C11 C12 C13 -118(3) . . . . ?
F13 C11 C12 C13 120(3) . . . . ?
F15 C11 C12 C13 5(4) . . . . ?
O5 C12 C13 C14 -3(5) . . . . ?
C11 C12 C13 C14 174(3) . . . . ?
Dy1 O6 C14 C13 -1(4) . . . . ?
Dy1 O6 C14 C15 178.8(18) . . . . ?
C12 C13 C14 O6 2(5) . . . . ?
C12 C13 C14 C15 -178(3) . . . . ?
O6 C14 C15 F18 51(3) . . . . ?
C13 C14 C15 F18 -129(3) . . . . ?
O6 C14 C15 F16 176(3) . . . . ?
C13 C14 C15 F16 -4(4) . . . . ?
O6 C14 C15 F17 -69(3) . . . . ?
C13 C14 C15 F17 111(3) . . . . ?
O7 P1 C21 C22 -8(2) . . . . ?
C27 P1 C21 C22 -126(2) . . . . ?
C33 P1 C21 C22 119(2) . . . . ?
O7 P1 C21 C26 174(2) . . . . ?
C27 P1 C21 C26 56(2) . . . . ?
C33 P1 C21 C26 -59(2) . . . . ?
C26 C21 C22 C23 -5(4) . . . . ?
P1 C21 C22 C23 177(2) . . . . ?
C21 C22 C23 C24 8(4) . . . . ?
C22 C23 C24 C25 -9(5) . . . . ?
C23 C24 C25 C26 7(6) . . . . ?
C24 C25 C26 C21 -4(5) . . . . ?
C22 C21 C26 C25 3(4) . . . . ?
P1 C21 C26 C25 -179(3) . . . . ?
O7 P1 C27 C32 126.3(19) . . . . ?
C21 P1 C27 C32 -116(2) . . . . ?
C33 P1 C27 C32 3(2) . . . . ?
O7 P1 C27 C28 -55(2) . . . . ?
C21 P1 C27 C28 63(2) . . . . ?
C33 P1 C27 C28 -177.9(18) . . . . ?
C32 C27 C28 C29 -6(4) . . . . ?
P1 C27 C28 C29 176(2) . . . . ?
C27 C28 C29 C30 1(5) . . . . ?
C28 C29 C30 C31 4(4) . . . . ?
C29 C30 C31 C32 -3(4) . . . . ?
C28 C27 C32 C31 6(3) . . . . ?
P1 C27 C32 C31 -175.0(18) . . . . ?
C30 C31 C32 C27 -2(4) . . . . ?
O8 P2 C41 C46 139(2) . . . . ?
C47 P2 C41 C46 -103(2) . . . . ?
C53 P2 C41 C46 17(3) . . . . ?
O8 P2 C41 C42 -37(2) . . . . ?
C47 P2 C41 C42 81(2) . . . . ?
C53 P2 C41 C42 -159(2) . . . . ?
C46 C41 C42 C43 4(5) . . . . ?
P2 C41 C42 C43 180(3) . . . . ?
C41 C42 C43 C44 -3(5) . . . . ?
C42 C43 C44 C45 1(6) . . . . ?
C43 C44 C45 C46 -2(5) . . . . ?
C42 C41 C46 C45 -5(5) . . . . ?
P2 C41 C46 C45 -180(2) . . . . ?
C44 C45 C46 C41 3(5) . . . . ?
O8 P2 C47 C52 -17(3) . . . . ?
C53 P2 C47 C52 109(3) . . . . ?
C41 P2 C47 C52 -138(2) . . . . ?
O8 P2 C47 C48 167(2) . . . . ?
C53 P2 C47 C48 -67(2) . . . . ?
C41 P2 C47 C48 47(2) . . . . ?
C52 C47 C48 C49 4(4) . . . . ?
P2 C47 C48 C49 179(2) . . . . ?
C47 C48 C49 C50 0(5) . . . . ?
C48 C49 C50 C51 0(5) . . . . ?
C49 C50 C51 C52 -2(6) . . . . ?
C50 C51 C52 C47 5(6) . . . . ?
C48 C47 C52 C51 -6(5) . . . . ?
P2 C47 C52 C51 178(3) . . . . ?
O7 P1 C33 C38 118(2) . . . . ?
C27 P1 C33 C38 -122(2) . . . . ?
C21 P1 C33 C38 -7(2) . . . . ?
O7 P1 C33 C34 -66.5(18) . . . . ?
C27 P1 C33 C34 53.7(18) . . . . ?
C21 P1 C33 C34 168.9(16) . . . . ?
C38 C33 C34 C35 2(3) . . . . ?
P1 C33 C34 C35 -174.2(17) . . . . ?
C33 C34 C35 C36 9(3) . . . . ?
C33 C34 C35 C60 -153(2) . . . . ?
C34 C35 C36 C37 -9(3) . . . . ?
C60 C35 C36 C37 153(2) . . . . ?
C35 C36 C37 C38 -1(3) . . . . ?
C36 C37 C38 C33 12(3) . . . . ?
C36 C37 C38 C39 -146(2) . . . . ?
C34 C33 C38 C37 -13(3) . . . . ?
P1 C33 C38 C37 163.0(17) . . . . ?
C34 C33 C38 C39 144(2) . . . . ?
P1 C33 C38 C39 -40(3) . . . . ?
C37 C38 C39 C40 89(3) . . . . ?
C33 C38 C39 C40 -69(3) . . . . ?
C38 C39 C40 C55 -21(3) . . . . ?
O8 P2 C53 C54 -45.7(18) . . . . ?
C47 P2 C53 C54 -169.7(15) . . . . ?
C41 P2 C53 C54 75.8(18) . . . . ?
O8 P2 C53 C58 136(2) . . . . ?
C47 P2 C53 C58 12(2) . . . . ?
C41 P2 C53 C58 -103(2) . . . . ?
C58 C53 C54 C55 7(3) . . . . ?
P2 C53 C54 C55 -171.8(17) . . . . ?
C53 C54 C55 C56 7(3) . . . . ?
C53 C54 C55 C40 -153(2) . . . . ?
C39 C40 C55 C56 -67(3) . . . . ?
C39 C40 C55 C54 93(3) . . . . ?
C54 C55 C56 C57 -10(4) . . . . ?
C40 C55 C56 C57 151(2) . . . . ?
C55 C56 C57 C58 -2(4) . . . . ?
C56 C57 C58 C53 16(3) . . . . ?
C56 C57 C58 C59 -147(2) . . . . ?
C54 C53 C58 C57 -18(3) . . . . ?
P2 C53 C58 C57 160.6(18) . . . . ?
C54 C53 C58 C59 143(2) . . . . ?
P2 C53 C58 C59 -38(3) . . . . ?
C57 C58 C59 C60 99(2) . . . . ?
C53 C58 C59 C60 -62(3) . . . . ?
C34 C35 C60 C59 104(3) . . . . ?
C36 C35 C60 C59 -58(3) . . . . ?
C58 C59 C60 C35 -27(3) . . . . ?
Dy2 O108 P102 C153 -8(5) . . . . ?
Dy2 O108 P102 C141 110(4) . . . . ?
Dy2 O108 P102 C147 -133(4) . . . . ?
Dy2 O101 C102 C103 -10(6) . . . . ?
Dy2 O101 C102 C101 163(2) . . . . ?
F101 C101 C102 O101 -30(6) . . . . ?
F103 C101 C102 O101 -170(4) . . . . ?
F102 C101 C102 O101 80(4) . . . . ?
F101 C101 C102 C103 144(5) . . . . ?
F103 C101 C102 C103 4(6) . . . . ?
F102 C101 C102 C103 -107(4) . . . . ?
O101 C102 C103 C104 -3(5) . . . . ?
C101 C102 C103 C104 -176(3) . . . . ?
Dy2 O102 C104 C103 4(4) . . . . ?
Na1 O102 C104 C103 170(2) . . . . ?
Dy2 O102 C104 C105 177.4(18) . . . . ?
Na1 O102 C104 C105 -16(3) . . . . ?
C102 C103 C104 O102 6(5) . . . . ?
C102 C103 C104 C105 -167(3) . . . . ?
O102 C104 C105 F105 41(4) . . . . ?
C103 C104 C105 F105 -145(3) . . . . ?
O102 C104 C105 F106 161(2) . . . . ?
C103 C104 C105 F106 -24(4) . . . . ?
O102 C104 C105 F104 -82(3) . . . . ?
C103 C104 C105 F104 93(3) . . . . ?
F106 C105 F105 Na1 -169.8(18) . . . . ?
F104 C105 F105 Na1 76(3) . . . . ?
C104 C105 F105 Na1 -45(4) . . . . ?
Na1 F107 C106 F108 132(2) . . . . ?
Na1 F107 C106 F109 -123(2) . . . . ?
Na1 F107 C106 C107 -3(3) . . . . ?
Dy2 O103 C107 C108 -13(7) . . . . ?
Na1 O103 C107 C108 172(4) . . . . ?
Dy2 O103 C107 C106 157(2) . . . . ?
Na1 O103 C107 C106 -18(5) . . . . ?
F107 C106 C107 O103 14(5) . . . . ?
F108 C106 C107 O103 -111(3) . . . . ?
F109 C106 C107 O103 129(3) . . . . ?
F107 C106 C107 C108 -175(3) . . . . ?
F108 C106 C107 C108 61(4) . . . . ?
F109 C106 C107 C108 -59(4) . . . . ?
O103 C107 C108 C109 -8(8) . . . . ?
C106 C107 C108 C109 -178(3) . . . . ?
Dy2 O104 C109 C108 9(6) . . . . ?
Dy2 O104 C109 C110 -164.4(16) . . . . ?
C107 C108 C109 O104 10(7) . . . . ?
C107 C108 C109 C110 -177(4) . . . . ?
O104 C109 C110 F212 -2(3) . . . . ?
C108 C109 C110 F212 -175(4) . . . . ?
O104 C109 C110 F110 -163(3) . . . . ?
C108 C109 C110 F110 23(4) . . . . ?
O104 C109 C110 F112 76(3) . . . . ?
C108 C109 C110 F112 -97(4) . . . . ?
O104 C109 C110 F211 -123(3) . . . . ?
C108 C109 C110 F211 64(4) . . . . ?
O104 C109 C110 F111 -43(3) . . . . ?
C108 C109 C110 F111 143(4) . . . . ?
O104 C109 C110 F210 118(3) . . . . ?
C108 C109 C110 F210 -56(4) . . . . ?
Dy2 O105 C112 C113 -6(8) . . . . ?
Dy2 O105 C112 C111 178.7(19) . . . . ?
F215 C111 C112 O105 173(4) . . . . ?
F214 C111 C112 O105 48(5) . . . . ?
F213 C111 C112 O105 -69(5) . . . . ?
F113 C111 C112 O105 -115(4) . . . . ?
F114 C111 C112 O105 6(5) . . . . ?
F115 C111 C112 O105 127(4) . . . . ?
F215 C111 C112 C113 -3(6) . . . . ?
F214 C111 C112 C113 -128(5) . . . . ?
F213 C111 C112 C113 115(5) . . . . ?
F113 C111 C112 C113 69(5) . . . . ?
F114 C111 C112 C113 -170(4) . . . . ?
F115 C111 C112 C113 -49(5) . . . . ?
O105 C112 C113 C114 1(7) . . . . ?
C111 C112 C113 C114 176(3) . . . . ?
Dy2 O106 C114 C113 -27(5) . . . . ?
Dy2 O106 C114 C115 170.8(16) . . . . ?
C112 C113 C114 O106 14(6) . . . . ?
C112 C113 C114 C115 177(3) . . . . ?
O106 C114 C115 F116 83(3) . . . . ?
C113 C114 C115 F116 -80(3) . . . . ?
O106 C114 C115 F218 -93(4) . . . . ?
C113 C114 C115 F218 104(4) . . . . ?
O106 C114 C115 F118 -147(3) . . . . ?
C113 C114 C115 F118 49(3) . . . . ?
O106 C114 C115 F216 32(4) . . . . ?
C113 C114 C115 F216 -132(4) . . . . ?
O106 C114 C115 F217 148(4) . . . . ?
C113 C114 C115 F217 -16(4) . . . . ?
O106 C114 C115 F117 -34(3) . . . . ?
C113 C114 C115 F117 163(3) . . . . ?
O107 P101 C121 C122 -6(5) . . . . ?
C127 P101 C121 C122 111(4) . . . . ?
C133 P101 C121 C122 -136(4) . . . . ?
O107 P101 C121 C126 -178(3) . . . . ?
C127 P101 C121 C126 -61(4) . . . . ?
C133 P101 C121 C126 52(4) . . . . ?
C126 C121 C122 C123 -1(7) . . . . ?
P101 C121 C122 C123 -173(3) . . . . ?
C121 C122 C123 C124 -4(7) . . . . ?
C122 C123 C124 C125 8(8) . . . . ?
C123 C124 C125 C126 -7(8) . . . . ?
C122 C121 C126 C125 3(7) . . . . ?
P101 C121 C126 C125 175(3) . . . . ?
C124 C125 C126 C121 1(7) . . . . ?
O107 P101 C127 C128 9(6) . . . . ?
C121 P101 C127 C128 -109(5) . . . . ?
C133 P101 C127 C128 130(5) . . . . ?
O107 P101 C127 C132 -171(4) . . . . ?
C121 P101 C127 C132 71(5) . . . . ?
C133 P101 C127 C132 -50(5) . . . . ?
C132 C127 C128 C129 -1(9) . . . . ?
P101 C127 C128 C129 179(4) . . . . ?
C127 C128 C129 C130 4(9) . . . . ?
C128 C129 C130 C131 3(8) . . . . ?
C129 C130 C131 C132 -11(9) . . . . ?
C128 C127 C132 C131 -7(9) . . . . ?
P101 C127 C132 C131 173(4) . . . . ?
C130 C131 C132 C127 14(9) . . . . ?
O108 P102 C141 C146 -169(3) . . . . ?
C153 P102 C141 C146 -46(4) . . . . ?
C147 P102 C141 C146 71(3) . . . . ?
O108 P102 C141 C142 7(3) . . . . ?
C153 P102 C141 C142 130(3) . . . . ?
C147 P102 C141 C142 -112(3) . . . . ?
C146 C141 C142 C143 1(7) . . . . ?
P102 C141 C142 C143 -175(4) . . . . ?
C141 C142 C143 C144 -3(8) . . . . ?
C142 C143 C144 C145 1(9) . . . . ?
C143 C144 C145 C146 3(10) . . . . ?
C142 C141 C146 C145 2(6) . . . . ?
P102 C141 C146 C145 178(4) . . . . ?
C144 C145 C146 C141 -4(9) . . . . ?
O108 P102 C147 C148 -15(2) . . . . ?
C153 P102 C147 C148 -142(2) . . . . ?
C141 P102 C147 C148 105(2) . . . . ?
O108 P102 C147 C152 167.4(17) . . . . ?
C153 P102 C147 C152 40(3) . . . . ?
C141 P102 C147 C152 -73(2) . . . . ?
C152 C147 C148 C149 0.0 . . . . ?
P102 C147 C148 C149 -178(3) . . . . ?
C147 C148 C149 C150 0.0 . . . . ?
C148 C149 C150 C151 0.0 . . . . ?
C149 C150 C151 C152 0.0 . . . . ?
C150 C151 C152 C147 0.0 . . . . ?
C148 C147 C152 C151 0.0 . . . . ?
P102 C147 C152 C151 178(3) . . . . ?
O107 P101 C133 C134 51(2) . . . . ?
C121 P101 C133 C134 179(2) . . . . ?
C127 P101 C133 C134 -67(2) . . . . ?
O107 P101 C133 C138 -143(2) . . . . ?
C121 P101 C133 C138 -16(3) . . . . ?
C127 P101 C133 C138 99(3) . . . . ?
C138 C133 C134 C135 0.0 . . . . ?
P101 C133 C134 C135 167(3) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C133 C134 C135 C160 153(3) . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C160 C135 C136 C137 -154(3) . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C136 C137 C138 C133 0.0 . . . . ?
C136 C137 C138 C139 142(3) . . . . ?
C134 C133 C138 C137 0.0 . . . . ?
P101 C133 C138 C137 -164(3) . . . . ?
C134 C133 C138 C139 -138(3) . . . . ?
P101 C133 C138 C139 58(4) . . . . ?
C137 C138 C139 C140 -83(4) . . . . ?
C133 C138 C139 C140 59(5) . . . . ?
C138 C139 C140 C155 21(7) . . . . ?
O108 P102 C153 C154 70.4(18) . . . . ?
C141 P102 C153 C154 -50(2) . . . . ?
C147 P102 C153 C154 -163.5(17) . . . . ?
O108 P102 C153 C158 -135(2) . . . . ?
C141 P102 C153 C158 104(2) . . . . ?
C147 P102 C153 C158 -9(3) . . . . ?
C158 C153 C154 C155 0.0 . . . . ?
P102 C153 C154 C155 156(3) . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C153 C154 C155 C140 136(3) . . . . ?
C139 C140 C155 C156 51(5) . . . . ?
C139 C140 C155 C154 -88(5) . . . . ?
C154 C155 C156 C157 0.0 . . . . ?
C140 C155 C156 C157 -137(3) . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C156 C157 C158 C153 0.0 . . . . ?
C156 C157 C158 C159 155(3) . . . . ?
C154 C153 C158 C157 0.0 . . . . ?
P102 C153 C158 C157 -151(3) . . . . ?
C154 C153 C158 C159 -154(3) . . . . ?
P102 C153 C158 C159 55(3) . . . . ?
C157 C158 C159 C160 -66(4) . . . . ?
C153 C158 C159 C160 89(4) . . . . ?
C134 C135 C160 C159 -70(5) . . . . ?
C136 C135 C160 C159 84(4) . . . . ?
C158 C159 C160 C135 -9(5) . . . . ?
C311 B1 C301 C302 50(4) . . . . ?
C331 B1 C301 C302 -75(3) . . . . ?
C321 B1 C301 C302 166(3) . . . . ?
C311 B1 C301 C306 -138(3) . . . . ?
C331 B1 C301 C306 97(3) . . . . ?
C321 B1 C301 C306 -22(4) . . . . ?
C306 C301 C302 C303 1(4) . . . . ?
B1 C301 C302 C303 174(3) . . . . ?
C301 C302 C303 C304 0(5) . . . . ?
C301 C302 C303 C307 176(3) . . . . ?
C307 C303 C304 C305 -174(4) . . . . ?
C302 C303 C304 C305 1(5) . . . . ?
C303 C304 C305 C306 -6(9) . . . . ?
C303 C304 C305 C308 -171(3) . . . . ?
C304 C305 C306 C301 8(10) . . . . ?
C308 C305 C306 C301 172(3) . . . . ?
C302 C301 C306 C305 -5(5) . . . . ?
B1 C301 C306 C305 -177(4) . . . . ?
C304 C303 C307 F301 -19(6) . . . . ?
C302 C303 C307 F301 164(4) . . . . ?
C304 C303 C307 F303 107(4) . . . . ?
C302 C303 C307 F303 -69(6) . . . . ?
C304 C303 C307 F302 -137(3) . . . . ?
C302 C303 C307 F302 47(4) . . . . ?
C306 C305 C308 F305 29(6) . . . . ?
C304 C305 C308 F305 -163(3) . . . . ?
C306 C305 C308 F304 147(4) . . . . ?
C304 C305 C308 F304 -45(5) . . . . ?
C306 C305 C308 F306 -92(5) . . . . ?
C304 C305 C308 F306 76(5) . . . . ?
C301 B1 C311 C312 -173(3) . . . . ?
C331 B1 C311 C312 -53(5) . . . . ?
C321 B1 C311 C312 68(4) . . . . ?
C301 B1 C311 C316 16(5) . . . . ?
C331 B1 C311 C316 136(4) . . . . ?
C321 B1 C311 C316 -103(4) . . . . ?
C316 C311 C312 C313 -10(7) . . . . ?
B1 C311 C312 C313 179(4) . . . . ?
C311 C312 C313 C317 -180(5) . . . . ?
C311 C312 C313 C314 8(6) . . . . ?
C317 C313 C314 C315 -176(5) . . . . ?
C312 C313 C314 C315 -4(6) . . . . ?
C313 C314 C315 C316 2(8) . . . . ?
C313 C314 C315 C318 -179(4) . . . . ?
C314 C315 C316 C311 -3(7) . . . . ?
C318 C315 C316 C311 178(4) . . . . ?
C312 C311 C316 C315 7(6) . . . . ?
B1 C311 C316 C315 178(4) . . . . ?
C312 C313 C317 F312 -142(5) . . . . ?
C314 C313 C317 F312 29(8) . . . . ?
C312 C313 C317 F313 93(6) . . . . ?
C314 C313 C317 F313 -96(5) . . . . ?
C312 C313 C317 F311 -20(7) . . . . ?
C314 C313 C317 F311 151(4) . . . . ?
C316 C315 C318 F314 -32(7) . . . . ?
C314 C315 C318 F314 148(5) . . . . ?
C316 C315 C318 F316 -158(4) . . . . ?
C314 C315 C318 F316 23(7) . . . . ?
C316 C315 C318 F315 99(5) . . . . ?
C314 C315 C318 F315 -80(6) . . . . ?
C301 B1 C321 C322 137(3) . . . . ?
C311 B1 C321 C322 -98(4) . . . . ?
C331 B1 C321 C322 23(4) . . . . ?
C301 B1 C321 C326 -44(5) . . . . ?
C311 B1 C321 C326 80(4) . . . . ?
C331 B1 C321 C326 -158(4) . . . . ?
C326 C321 C322 C323 0(5) . . . . ?
B1 C321 C322 C323 178(3) . . . . ?
C321 C322 C323 C324 -5(7) . . . . ?
C321 C322 C323 C327 175(4) . . . . ?
C322 C323 C324 C325 23(9) . . . . ?
C327 C323 C324 C325 -157(7) . . . . ?
C322 C323 C324 C425 4(16) . . . . ?
C327 C323 C324 C425 -177(14) . . . . ?
C323 C324 C325 C326 -32(11) . . . . ?
C323 C324 C325 C328 -175(7) . . . . ?
C323 C324 C425 C326 3(24) . . . . ?
C323 C324 C425 C428 -177(12) . . . . ?
C322 C321 C326 C325 -13(9) . . . . ?
B1 C321 C326 C325 168(7) . . . . ?
C322 C321 C326 C425 8(16) . . . . ?
B1 C321 C326 C425 -170(15) . . . . ?
C324 C325 C326 C321 29(12) . . . . ?
C328 C325 C326 C321 172(7) . . . . ?
C324 C425 C326 C321 -9(27) . . . . ?
C428 C425 C326 C321 170(15) . . . . ?
C324 C323 C327 F322 89(7) . . . . ?
C322 C323 C327 F322 -91(5) . . . . ?
C324 C323 C327 F321 -145(5) . . . . ?
C322 C323 C327 F321 34(7) . . . . ?
C324 C323 C327 F323 -34(7) . . . . ?
C322 C323 C327 F323 146(3) . . . . ?
C324 C325 C328 F325 -151(8) . . . . ?
C326 C325 C328 F325 69(10) . . . . ?
C324 C325 C328 F326 86(8) . . . . ?
C326 C325 C328 F326 -54(10) . . . . ?
C324 C325 C328 F324 -34(10) . . . . ?
C326 C325 C328 F324 -173(8) . . . . ?
C324 C425 C428 F425 172(16) . . . . ?
C326 C425 C428 F425 -7(28) . . . . ?
C324 C425 C428 F424 -70(21) . . . . ?
C326 C425 C428 F424 111(23) . . . . ?
C324 C425 C428 F426 50(23) . . . . ?
C326 C425 C428 F426 -129(21) . . . . ?
C301 B1 C331 C336 -75(4) . . . . ?
C311 B1 C331 C336 158(3) . . . . ?
C321 B1 C331 C336 42(4) . . . . ?
C301 B1 C331 C332 104(3) . . . . ?
C311 B1 C331 C332 -24(4) . . . . ?
C321 B1 C331 C332 -139(3) . . . . ?
C336 C331 C332 C333 4(4) . . . . ?
B1 C331 C332 C333 -174(3) . . . . ?
C331 C332 C333 C334 -8(5) . . . . ?
C331 C332 C333 C337 -179(3) . . . . ?
C332 C333 C334 C335 6(4) . . . . ?
C337 C333 C334 C335 177(3) . . . . ?
C333 C334 C335 C336 -1(5) . . . . ?
C333 C334 C335 C338 176(3) . . . . ?
C334 C335 C336 C331 -3(5) . . . . ?
C338 C335 C336 C331 -180(3) . . . . ?
C332 C331 C336 C335 1(4) . . . . ?
B1 C331 C336 C335 179(3) . . . . ?
C332 C333 C337 F332 48(4) . . . . ?
C334 C333 C337 F332 -124(3) . . . . ?
C332 C333 C337 F331 -71(3) . . . . ?
C334 C333 C337 F331 117(3) . . . . ?
C332 C333 C337 F333 172(3) . . . . ?
C334 C333 C337 F333 0(4) . . . . ?
C334 C335 C338 F336 140(4) . . . . ?
C336 C335 C338 F336 -43(5) . . . . ?
C334 C335 C338 F335 -92(5) . . . . ?
C336 C335 C338 F335 85(4) . . . . ?
C334 C335 C338 F334 27(4) . . . . ?
C336 C335 C338 F334 -156(3) . . . . ?

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# .RES SHELXL file: job.res
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